----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:51:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.603305579999999 4.603305579999999 4.125016515000000 b 4.603305579999999 -4.603305579999999 4.125016515000000 c 4.603305579999999 4.603305579999999 -4.125016515000000 Atomic positions (fractional): *1 Si 0.38633027210204 0.74532809105506 0.76782565647879 28.085 2 Si 0.97750243457627 0.61850461562324 0.23217434352121 28.085 3 Si 0.74532809105506 0.38633027210204 0.76782565647879 28.085 4 Si 0.25467190894494 0.02249756542373 0.64100218104698 28.085 5 Si 0.38149538437676 0.61366972789796 0.35899781895302 28.085 6 Si 0.61850461562324 0.97750243457627 0.23217434352121 28.085 7 Si 0.02249756542373 0.25467190894494 0.64100218104698 28.085 8 Si 0.61366972789796 0.38149538437676 0.35899781895302 28.085 *9 O 0.50000000000000 0.21767680560423 0.71767680560422 15.999 *10 O 0.87645358584659 0.58370130353098 0.00000000000000 15.999 *11 O 0.25929720096158 0.86781810018843 0.74579200814333 15.999 12 O 0.50000000000000 0.78232319439578 0.28232319439578 15.999 13 O 0.58370130353098 0.87645358584659 0.00000000000000 15.999 14 O 0.13218189981157 0.87797390795490 0.39147910077315 15.999 15 O 0.87797390795490 0.13218189981157 0.39147910077315 15.999 16 O 0.41629869646902 0.41629869646902 0.29275228231561 15.999 17 O 0.12202609204510 0.51350519281825 0.25420799185667 15.999 18 O 0.78232319439578 0.50000000000000 0.28232319439578 15.999 19 O 0.86781810018843 0.25929720096158 0.74579200814333 15.999 20 O 0.74070279903842 0.48649480718175 0.60852089922685 15.999 21 O 0.21767680560423 0.50000000000000 0.71767680560422 15.999 22 O 0.48649480718175 0.74070279903842 0.60852089922685 15.999 23 O 0.12354641415341 0.12354641415341 0.70724771768439 15.999 24 O 0.51350519281825 0.12202609204510 0.25420799185667 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.206611159999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.206611159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.250033030000001 Atomic positions (fractional): *1 Si 0.56341173771591 0.20441391876289 0.18191635333915 28.085 > 1 2 Si 0.93658826228409 0.29558608123711 0.68191635333915 28.085 > 2 3 Si 0.20441391876289 0.56341173771591 0.18191635333915 28.085 > 3 4 Si 0.20441391876289 0.43658826228409 0.81808364666085 28.085 > 4 5 Si 0.29558608123711 0.06341173771591 0.31808364666085 28.085 > 5 6 Si 0.29558608123711 0.93658826228409 0.68191635333915 28.085 > 6 7 Si 0.43658826228409 0.20441391876289 0.81808364666085 28.085 > 7 8 Si 0.06341173771591 0.29558608123711 0.31808364666085 28.085 > 8 9 Si 0.06341173771591 0.70441391876288 0.68191635333915 28.085 > 1 10 Si 0.43658826228409 0.79558608123712 0.18191635333915 28.085 > 2 11 Si 0.70441391876288 0.06341173771591 0.68191635333915 28.085 > 3 12 Si 0.70441391876288 0.93658826228409 0.31808364666085 28.085 > 4 13 Si 0.79558608123712 0.56341173771591 0.81808364666085 28.085 > 5 14 Si 0.79558608123712 0.43658826228409 0.18191635333915 28.085 > 6 15 Si 0.93658826228409 0.70441391876288 0.31808364666085 28.085 > 7 16 Si 0.56341173771591 0.79558608123712 0.81808364666085 28.085 > 8 *17 O 0.21767680560423 0.50000000000000 0.00000000000000 15.999 > 9 *18 O 0.85362385884220 0.14637614115781 0.73007744468878 15.999 > 10 *19 O 0.17715645368509 0.56863555445824 0.69066164650334 15.999 > 11 20 O 0.28232319439578 0.00000000000000 0.50000000000000 15.999 > 12 21 O 0.14637614115781 0.85362385884220 0.73007744468878 15.999 > 13 22 O 0.06863555445824 0.32284354631491 0.80933835349666 15.999 > 14 23 O 0.32284354631491 0.06863555445824 0.80933835349666 15.999 > 15 24 O 0.14637614115781 0.14637614115781 0.26992255531122 15.999 > 16 25 O 0.82284354631491 0.43136444554176 0.69066164650334 15.999 > 17 26 O 0.00000000000000 0.28232319439578 0.50000000000000 15.999 > 18 27 O 0.56863555445824 0.17715645368509 0.69066164650334 15.999 > 19 28 O 0.67715645368509 0.93136444554176 0.80933835349666 15.999 > 20 29 O 0.50000000000000 0.21767680560423 0.00000000000000 15.999 > 21 30 O 0.93136444554176 0.67715645368509 0.80933835349666 15.999 > 22 31 O 0.35362385884219 0.35362385884219 0.76992255531122 15.999 > 23 32 O 0.43136444554176 0.82284354631491 0.69066164650334 15.999 > 24 33 O 0.71767680560422 0.00000000000000 0.50000000000000 15.999 > 9 34 O 0.35362385884219 0.64637614115780 0.23007744468878 15.999 > 10 35 O 0.67715645368509 0.06863555445824 0.19066164650334 15.999 > 11 36 O 0.78232319439578 0.50000000000000 0.00000000000000 15.999 > 12 37 O 0.64637614115780 0.35362385884219 0.23007744468878 15.999 > 13 38 O 0.56863555445824 0.82284354631491 0.30933835349666 15.999 > 14 39 O 0.82284354631491 0.56863555445824 0.30933835349666 15.999 > 15 40 O 0.64637614115780 0.64637614115780 0.76992255531122 15.999 > 16 41 O 0.32284354631491 0.93136444554176 0.19066164650334 15.999 > 17 42 O 0.50000000000000 0.78232319439578 0.00000000000000 15.999 > 18 43 O 0.06863555445824 0.67715645368509 0.19066164650334 15.999 > 19 44 O 0.17715645368509 0.43136444554176 0.30933835349666 15.999 > 20 45 O 0.00000000000000 0.71767680560422 0.50000000000000 15.999 > 21 46 O 0.43136444554176 0.17715645368509 0.30933835349666 15.999 > 22 47 O 0.85362385884220 0.85362385884220 0.26992255531122 15.999 > 23 48 O 0.93136444554176 0.32284354631491 0.19066164650334 15.999 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.206611159999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.206611159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.500066060000002 Atomic positions (fractional): *1 Si 0.56341173771591 0.20441391876289 0.09095817666958 28.085 > 1 2 Si 0.56341173771591 0.20441391876289 0.59095817666958 28.085 > 1 3 Si 0.93658826228409 0.29558608123711 0.34095817666958 28.085 > 2 4 Si 0.93658826228409 0.29558608123711 0.84095817666958 28.085 > 2 5 Si 0.20441391876289 0.56341173771591 0.09095817666958 28.085 > 3 6 Si 0.20441391876289 0.56341173771591 0.59095817666958 28.085 > 3 7 Si 0.20441391876289 0.43658826228409 0.40904182333042 28.085 > 4 8 Si 0.20441391876289 0.43658826228409 0.90904182333042 28.085 > 4 9 Si 0.29558608123711 0.06341173771591 0.15904182333042 28.085 > 5 10 Si 0.29558608123711 0.06341173771591 0.65904182333042 28.085 > 5 11 Si 0.29558608123711 0.93658826228409 0.34095817666958 28.085 > 6 12 Si 0.29558608123711 0.93658826228409 0.84095817666958 28.085 > 6 13 Si 0.43658826228409 0.20441391876289 0.40904182333042 28.085 > 7 14 Si 0.43658826228409 0.20441391876289 0.90904182333042 28.085 > 7 15 Si 0.06341173771591 0.29558608123711 0.15904182333042 28.085 > 8 16 Si 0.06341173771591 0.29558608123711 0.65904182333042 28.085 > 8 17 Si 0.06341173771591 0.70441391876288 0.34095817666958 28.085 > 1 18 Si 0.06341173771591 0.70441391876288 0.84095817666958 28.085 > 1 19 Si 0.43658826228409 0.79558608123712 0.09095817666958 28.085 > 2 20 Si 0.43658826228409 0.79558608123712 0.59095817666958 28.085 > 2 21 Si 0.70441391876288 0.06341173771591 0.34095817666958 28.085 > 3 22 Si 0.70441391876288 0.06341173771591 0.84095817666958 28.085 > 3 23 Si 0.70441391876288 0.93658826228409 0.15904182333042 28.085 > 4 24 Si 0.70441391876288 0.93658826228409 0.65904182333042 28.085 > 4 25 Si 0.79558608123712 0.56341173771591 0.40904182333042 28.085 > 5 26 Si 0.79558608123712 0.56341173771591 0.90904182333042 28.085 > 5 27 Si 0.79558608123712 0.43658826228409 0.09095817666958 28.085 > 6 28 Si 0.79558608123712 0.43658826228409 0.59095817666958 28.085 > 6 29 Si 0.93658826228409 0.70441391876288 0.15904182333042 28.085 > 7 30 Si 0.93658826228409 0.70441391876288 0.65904182333042 28.085 > 7 31 Si 0.56341173771591 0.79558608123712 0.40904182333042 28.085 > 8 32 Si 0.56341173771591 0.79558608123712 0.90904182333042 28.085 > 8 *33 O 0.21767680560423 0.50000000000000 0.00000000000000 15.999 > 9 34 O 0.21767680560423 0.50000000000000 0.50000000000000 15.999 > 9 *35 O 0.85362385884220 0.14637614115781 0.36503872234439 15.999 > 10 36 O 0.85362385884220 0.14637614115781 0.86503872234439 15.999 > 10 *37 O 0.17715645368509 0.56863555445824 0.34533082325167 15.999 > 11 38 O 0.17715645368509 0.56863555445824 0.84533082325167 15.999 > 11 39 O 0.28232319439578 0.00000000000000 0.25000000000000 15.999 > 12 40 O 0.28232319439578 0.00000000000000 0.75000000000000 15.999 > 12 41 O 0.14637614115781 0.85362385884220 0.36503872234439 15.999 > 13 42 O 0.14637614115781 0.85362385884220 0.86503872234439 15.999 > 13 43 O 0.06863555445824 0.32284354631491 0.40466917674833 15.999 > 14 44 O 0.06863555445824 0.32284354631491 0.90466917674833 15.999 > 14 45 O 0.32284354631491 0.06863555445824 0.40466917674833 15.999 > 15 46 O 0.32284354631491 0.06863555445824 0.90466917674833 15.999 > 15 47 O 0.14637614115781 0.14637614115781 0.13496127765561 15.999 > 16 48 O 0.14637614115781 0.14637614115781 0.63496127765561 15.999 > 16 49 O 0.82284354631491 0.43136444554176 0.34533082325167 15.999 > 17 50 O 0.82284354631491 0.43136444554176 0.84533082325167 15.999 > 17 51 O 0.00000000000000 0.28232319439578 0.25000000000000 15.999 > 18 52 O 0.00000000000000 0.28232319439578 0.75000000000000 15.999 > 18 53 O 0.56863555445824 0.17715645368509 0.34533082325167 15.999 > 19 54 O 0.56863555445824 0.17715645368509 0.84533082325167 15.999 > 19 55 O 0.67715645368509 0.93136444554176 0.40466917674833 15.999 > 20 56 O 0.67715645368509 0.93136444554176 0.90466917674833 15.999 > 20 57 O 0.50000000000000 0.21767680560423 0.00000000000000 15.999 > 21 58 O 0.50000000000000 0.21767680560423 0.50000000000000 15.999 > 21 59 O 0.93136444554176 0.67715645368509 0.40466917674833 15.999 > 22 60 O 0.93136444554176 0.67715645368509 0.90466917674833 15.999 > 22 61 O 0.35362385884219 0.35362385884219 0.38496127765561 15.999 > 23 62 O 0.35362385884219 0.35362385884219 0.88496127765561 15.999 > 23 63 O 0.43136444554176 0.82284354631491 0.34533082325167 15.999 > 24 64 O 0.43136444554176 0.82284354631491 0.84533082325167 15.999 > 24 65 O 0.71767680560422 0.00000000000000 0.25000000000000 15.999 > 9 66 O 0.71767680560422 0.00000000000000 0.75000000000000 15.999 > 9 67 O 0.35362385884219 0.64637614115780 0.11503872234439 15.999 > 10 68 O 0.35362385884219 0.64637614115780 0.61503872234439 15.999 > 10 69 O 0.67715645368509 0.06863555445824 0.09533082325167 15.999 > 11 70 O 0.67715645368509 0.06863555445824 0.59533082325167 15.999 > 11 71 O 0.78232319439578 0.50000000000000 0.00000000000000 15.999 > 12 72 O 0.78232319439578 0.50000000000000 0.50000000000000 15.999 > 12 73 O 0.64637614115780 0.35362385884219 0.11503872234439 15.999 > 13 74 O 0.64637614115780 0.35362385884219 0.61503872234439 15.999 > 13 75 O 0.56863555445824 0.82284354631491 0.15466917674833 15.999 > 14 76 O 0.56863555445824 0.82284354631491 0.65466917674833 15.999 > 14 77 O 0.82284354631491 0.56863555445824 0.15466917674833 15.999 > 15 78 O 0.82284354631491 0.56863555445824 0.65466917674833 15.999 > 15 79 O 0.64637614115780 0.64637614115780 0.38496127765561 15.999 > 16 80 O 0.64637614115780 0.64637614115780 0.88496127765561 15.999 > 16 81 O 0.32284354631491 0.93136444554176 0.09533082325167 15.999 > 17 82 O 0.32284354631491 0.93136444554176 0.59533082325167 15.999 > 17 83 O 0.50000000000000 0.78232319439578 0.00000000000000 15.999 > 18 84 O 0.50000000000000 0.78232319439578 0.50000000000000 15.999 > 18 85 O 0.06863555445824 0.67715645368509 0.09533082325167 15.999 > 19 86 O 0.06863555445824 0.67715645368509 0.59533082325167 15.999 > 19 87 O 0.17715645368509 0.43136444554176 0.15466917674833 15.999 > 20 88 O 0.17715645368509 0.43136444554176 0.65466917674833 15.999 > 20 89 O 0.00000000000000 0.71767680560422 0.25000000000000 15.999 > 21 90 O 0.00000000000000 0.71767680560422 0.75000000000000 15.999 > 21 91 O 0.43136444554176 0.17715645368509 0.15466917674833 15.999 > 22 92 O 0.43136444554176 0.17715645368509 0.65466917674833 15.999 > 22 93 O 0.85362385884220 0.85362385884220 0.13496127765561 15.999 > 23 94 O 0.85362385884220 0.85362385884220 0.63496127765561 15.999 > 23 95 O 0.93136444554176 0.32284354631491 0.09533082325167 15.999 > 24 96 O 0.93136444554176 0.32284354631491 0.59533082325167 15.999 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2772152 0.0000000 0.0000000 0.0000000 2.2772152 0.0000000 0.0000000 0.0000000 2.2604529 -------------------------- Born effective charges -------------------------- 1 Si 3.2186465 0.5946764 0.1434231 0.3161833 3.2656172 -0.1420054 0.2901224 -0.5128980 3.2054701 2 Si 3.2186465 0.5946764 -0.1434231 0.3161833 3.2656172 0.1420054 -0.2901224 0.5128980 3.2054701 3 Si 3.2656172 0.3161833 -0.1420054 0.5946764 3.2186465 0.1434231 -0.5128980 0.2901224 3.2054701 4 Si 3.2656172 -0.3161833 0.1420054 -0.5946764 3.2186465 0.1434231 0.5128980 0.2901224 3.2054701 5 Si 3.2656172 -0.3161833 -0.1420054 -0.5946764 3.2186465 -0.1434231 -0.5128980 -0.2901224 3.2054701 6 Si 3.2656172 0.3161833 0.1420054 0.5946764 3.2186465 -0.1434231 0.5128980 -0.2901224 3.2054701 7 Si 3.2186465 -0.5946764 0.1434231 -0.3161833 3.2656172 0.1420054 0.2901224 0.5128980 3.2054701 8 Si 3.2186465 -0.5946764 -0.1434231 -0.3161833 3.2656172 -0.1420054 -0.2901224 -0.5128980 3.2054701 9 O -1.0342133 -0.0000000 0.0000000 -0.0000000 -1.2833196 -0.7005448 0.0000000 -0.6930488 -2.8034813 10 O -1.9465511 -0.9856442 0.0203987 -0.9856442 -1.9465511 -0.0203987 0.0725206 -0.0725206 -0.9978609 11 O -1.3176122 0.3691988 -0.1942646 0.4909971 -2.0613340 0.4738698 -0.3372552 0.5754541 -1.3047991 12 O -1.0342133 -0.0000000 0.0000000 -0.0000000 -1.2833196 0.7005448 0.0000000 0.6930488 -2.8034813 13 O -1.9465511 -0.9856442 -0.0203987 -0.9856442 -1.9465511 0.0203987 -0.0725206 0.0725206 -0.9978609 14 O -2.0613340 -0.4909971 -0.4738698 -0.3691988 -1.3176122 -0.1942646 -0.5754541 -0.3372552 -1.3047991 15 O -1.3176122 -0.3691988 -0.1942646 -0.4909971 -2.0613340 -0.4738698 -0.3372552 -0.5754541 -1.3047991 16 O -1.9465511 0.9856442 0.0203987 0.9856442 -1.9465511 0.0203987 0.0725206 0.0725206 -0.9978609 17 O -1.3176122 0.3691988 0.1942646 0.4909971 -2.0613340 -0.4738698 0.3372552 -0.5754541 -1.3047991 18 O -1.2833196 -0.0000000 0.7005448 -0.0000000 -1.0342133 0.0000000 0.6930488 -0.0000000 -2.8034813 19 O -2.0613340 0.4909971 0.4738698 0.3691988 -1.3176122 -0.1942646 0.5754541 -0.3372552 -1.3047991 20 O -1.3176122 -0.3691988 0.1942646 -0.4909971 -2.0613340 0.4738698 0.3372552 0.5754541 -1.3047991 21 O -1.2833196 -0.0000000 -0.7005448 -0.0000000 -1.0342133 0.0000000 -0.6930488 -0.0000000 -2.8034813 22 O -2.0613340 -0.4909971 0.4738698 -0.3691988 -1.3176122 0.1942646 0.5754541 0.3372552 -1.3047991 23 O -1.9465511 0.9856442 -0.0203987 0.9856442 -1.9465511 -0.0203987 -0.0725206 -0.0725206 -0.9978609 24 O -2.0613340 0.4909971 -0.4738698 0.3691988 -1.3176122 0.1942646 -0.5754541 0.3372552 -1.3047991 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 13320/13320 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1371 Number of blocks in projector: 1371 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 326 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 298 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 171 Use standard eigh solver. Tree of FC basis block matrices: - (1371, 1343), data: False |-- (171, 167), data: True |-- (298, 293), data: True |-- (326, 319), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.508 Solver_block: 200 / 400 - Time: 1.533 Solver_block: 300 / 400 - Time: 1.527 Solver_block: 400 / 400 - Time: 1.535 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.134 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 13320/13320 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1371 Number of blocks in projector: 1371 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 326 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 298 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 171 Use standard eigh solver. Tree of FC basis block matrices: - (1371, 1343), data: False |-- (171, 167), data: True |-- (298, 293), data: True |-- (326, 319), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), 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 13:51:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:51:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.603305579999999 4.603305579999999 4.125016515000000 b 4.603305579999999 -4.603305579999999 4.125016515000000 c 4.603305579999999 4.603305579999999 -4.125016515000000 Atomic positions (fractional): 1 Si 0.38633027210204 0.74532809105506 0.76782565647879 28.085 2 Si 0.97750243457627 0.61850461562324 0.23217434352121 28.085 3 Si 0.74532809105506 0.38633027210204 0.76782565647879 28.085 4 Si 0.25467190894494 0.02249756542373 0.64100218104698 28.085 5 Si 0.38149538437676 0.61366972789796 0.35899781895302 28.085 6 Si 0.61850461562324 0.97750243457627 0.23217434352121 28.085 7 Si 0.02249756542373 0.25467190894494 0.64100218104698 28.085 8 Si 0.61366972789796 0.38149538437676 0.35899781895302 28.085 9 O 0.50000000000000 0.21767680560423 0.71767680560422 15.999 10 O 0.87645358584659 0.58370130353098 0.00000000000000 15.999 11 O 0.25929720096158 0.86781810018843 0.74579200814333 15.999 12 O 0.50000000000000 0.78232319439578 0.28232319439578 15.999 13 O 0.58370130353098 0.87645358584659 0.00000000000000 15.999 14 O 0.13218189981157 0.87797390795490 0.39147910077315 15.999 15 O 0.87797390795490 0.13218189981157 0.39147910077315 15.999 16 O 0.41629869646902 0.41629869646902 0.29275228231561 15.999 17 O 0.12202609204510 0.51350519281825 0.25420799185667 15.999 18 O 0.78232319439578 0.50000000000000 0.28232319439578 15.999 19 O 0.86781810018843 0.25929720096158 0.74579200814333 15.999 20 O 0.74070279903842 0.48649480718175 0.60852089922685 15.999 21 O 0.21767680560423 0.50000000000000 0.71767680560422 15.999 22 O 0.48649480718175 0.74070279903842 0.60852089922685 15.999 23 O 0.12354641415341 0.12354641415341 0.70724771768439 15.999 24 O 0.51350519281825 0.12202609204510 0.25420799185667 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.206611159999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.206611159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.500066060000002 Atomic positions (fractional): 1 Si 0.56341173771591 0.20441391876289 0.09095817666958 28.085 > 1 2 Si 0.56341173771591 0.20441391876289 0.59095817666958 28.085 > 1 3 Si 0.93658826228409 0.29558608123711 0.34095817666958 28.085 > 3 4 Si 0.93658826228409 0.29558608123711 0.84095817666958 28.085 > 3 5 Si 0.20441391876289 0.56341173771591 0.09095817666958 28.085 > 5 6 Si 0.20441391876289 0.56341173771591 0.59095817666958 28.085 > 5 7 Si 0.20441391876289 0.43658826228409 0.40904182333042 28.085 > 7 8 Si 0.20441391876289 0.43658826228409 0.90904182333042 28.085 > 7 9 Si 0.29558608123711 0.06341173771591 0.15904182333042 28.085 > 9 10 Si 0.29558608123711 0.06341173771591 0.65904182333042 28.085 > 9 11 Si 0.29558608123711 0.93658826228409 0.34095817666958 28.085 > 11 12 Si 0.29558608123711 0.93658826228409 0.84095817666958 28.085 > 11 13 Si 0.43658826228409 0.20441391876289 0.40904182333042 28.085 > 13 14 Si 0.43658826228409 0.20441391876289 0.90904182333042 28.085 > 13 15 Si 0.06341173771591 0.29558608123711 0.15904182333042 28.085 > 15 16 Si 0.06341173771591 0.29558608123711 0.65904182333042 28.085 > 15 17 Si 0.06341173771591 0.70441391876288 0.34095817666958 28.085 > 1 18 Si 0.06341173771591 0.70441391876288 0.84095817666958 28.085 > 1 19 Si 0.43658826228409 0.79558608123712 0.09095817666958 28.085 > 3 20 Si 0.43658826228409 0.79558608123712 0.59095817666958 28.085 > 3 21 Si 0.70441391876288 0.06341173771591 0.34095817666958 28.085 > 5 22 Si 0.70441391876288 0.06341173771591 0.84095817666958 28.085 > 5 23 Si 0.70441391876288 0.93658826228409 0.15904182333042 28.085 > 7 24 Si 0.70441391876288 0.93658826228409 0.65904182333042 28.085 > 7 25 Si 0.79558608123712 0.56341173771591 0.40904182333042 28.085 > 9 26 Si 0.79558608123712 0.56341173771591 0.90904182333042 28.085 > 9 27 Si 0.79558608123712 0.43658826228409 0.09095817666958 28.085 > 11 28 Si 0.79558608123712 0.43658826228409 0.59095817666958 28.085 > 11 29 Si 0.93658826228409 0.70441391876288 0.15904182333042 28.085 > 13 30 Si 0.93658826228409 0.70441391876288 0.65904182333042 28.085 > 13 31 Si 0.56341173771591 0.79558608123712 0.40904182333042 28.085 > 15 32 Si 0.56341173771591 0.79558608123712 0.90904182333042 28.085 > 15 33 O 0.21767680560423 0.50000000000000 0.00000000000000 15.999 > 33 34 O 0.21767680560423 0.50000000000000 0.50000000000000 15.999 > 33 35 O 0.85362385884220 0.14637614115781 0.36503872234439 15.999 > 35 36 O 0.85362385884220 0.14637614115781 0.86503872234439 15.999 > 35 37 O 0.17715645368509 0.56863555445824 0.34533082325167 15.999 > 37 38 O 0.17715645368509 0.56863555445824 0.84533082325167 15.999 > 37 39 O 0.28232319439578 0.00000000000000 0.25000000000000 15.999 > 39 40 O 0.28232319439578 0.00000000000000 0.75000000000000 15.999 > 39 41 O 0.14637614115781 0.85362385884220 0.36503872234439 15.999 > 41 42 O 0.14637614115781 0.85362385884220 0.86503872234439 15.999 > 41 43 O 0.06863555445824 0.32284354631491 0.40466917674833 15.999 > 43 44 O 0.06863555445824 0.32284354631491 0.90466917674833 15.999 > 43 45 O 0.32284354631491 0.06863555445824 0.40466917674833 15.999 > 45 46 O 0.32284354631491 0.06863555445824 0.90466917674833 15.999 > 45 47 O 0.14637614115781 0.14637614115781 0.13496127765561 15.999 > 47 48 O 0.14637614115781 0.14637614115781 0.63496127765561 15.999 > 47 49 O 0.82284354631491 0.43136444554176 0.34533082325167 15.999 > 49 50 O 0.82284354631491 0.43136444554176 0.84533082325167 15.999 > 49 51 O 0.00000000000000 0.28232319439578 0.25000000000000 15.999 > 51 52 O 0.00000000000000 0.28232319439578 0.75000000000000 15.999 > 51 53 O 0.56863555445824 0.17715645368509 0.34533082325167 15.999 > 53 54 O 0.56863555445824 0.17715645368509 0.84533082325167 15.999 > 53 55 O 0.67715645368509 0.93136444554176 0.40466917674833 15.999 > 55 56 O 0.67715645368509 0.93136444554176 0.90466917674833 15.999 > 55 57 O 0.50000000000000 0.21767680560423 0.00000000000000 15.999 > 57 58 O 0.50000000000000 0.21767680560423 0.50000000000000 15.999 > 57 59 O 0.93136444554176 0.67715645368509 0.40466917674833 15.999 > 59 60 O 0.93136444554176 0.67715645368509 0.90466917674833 15.999 > 59 61 O 0.35362385884219 0.35362385884219 0.38496127765561 15.999 > 61 62 O 0.35362385884219 0.35362385884219 0.88496127765561 15.999 > 61 63 O 0.43136444554176 0.82284354631491 0.34533082325167 15.999 > 63 64 O 0.43136444554176 0.82284354631491 0.84533082325167 15.999 > 63 65 O 0.71767680560422 0.00000000000000 0.25000000000000 15.999 > 33 66 O 0.71767680560422 0.00000000000000 0.75000000000000 15.999 > 33 67 O 0.35362385884219 0.64637614115780 0.11503872234439 15.999 > 35 68 O 0.35362385884219 0.64637614115780 0.61503872234439 15.999 > 35 69 O 0.67715645368509 0.06863555445824 0.09533082325167 15.999 > 37 70 O 0.67715645368509 0.06863555445824 0.59533082325167 15.999 > 37 71 O 0.78232319439578 0.50000000000000 0.00000000000000 15.999 > 39 72 O 0.78232319439578 0.50000000000000 0.50000000000000 15.999 > 39 73 O 0.64637614115780 0.35362385884219 0.11503872234439 15.999 > 41 74 O 0.64637614115780 0.35362385884219 0.61503872234439 15.999 > 41 75 O 0.56863555445824 0.82284354631491 0.15466917674833 15.999 > 43 76 O 0.56863555445824 0.82284354631491 0.65466917674833 15.999 > 43 77 O 0.82284354631491 0.56863555445824 0.15466917674833 15.999 > 45 78 O 0.82284354631491 0.56863555445824 0.65466917674833 15.999 > 45 79 O 0.64637614115780 0.64637614115780 0.38496127765561 15.999 > 47 80 O 0.64637614115780 0.64637614115780 0.88496127765561 15.999 > 47 81 O 0.32284354631491 0.93136444554176 0.09533082325167 15.999 > 49 82 O 0.32284354631491 0.93136444554176 0.59533082325167 15.999 > 49 83 O 0.50000000000000 0.78232319439578 0.00000000000000 15.999 > 51 84 O 0.50000000000000 0.78232319439578 0.50000000000000 15.999 > 51 85 O 0.06863555445824 0.67715645368509 0.09533082325167 15.999 > 53 86 O 0.06863555445824 0.67715645368509 0.59533082325167 15.999 > 53 87 O 0.17715645368509 0.43136444554176 0.15466917674833 15.999 > 55 88 O 0.17715645368509 0.43136444554176 0.65466917674833 15.999 > 55 89 O 0.00000000000000 0.71767680560422 0.25000000000000 15.999 > 57 90 O 0.00000000000000 0.71767680560422 0.75000000000000 15.999 > 57 91 O 0.43136444554176 0.17715645368509 0.15466917674833 15.999 > 59 92 O 0.43136444554176 0.17715645368509 0.65466917674833 15.999 > 59 93 O 0.85362385884220 0.85362385884220 0.13496127765561 15.999 > 61 94 O 0.85362385884220 0.85362385884220 0.63496127765561 15.999 > 61 95 O 0.93136444554176 0.32284354631491 0.09533082325167 15.999 > 63 96 O 0.93136444554176 0.32284354631491 0.59533082325167 15.999 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2772152 0.0000000 0.0000000 0.0000000 2.2772152 0.0000000 0.0000000 0.0000000 2.2604529 -------------------------- Born effective charges -------------------------- 1 Si 3.2186465 0.5946764 0.1434231 0.3161833 3.2656172 -0.1420054 0.2901224 -0.5128980 3.2054701 2 Si 3.2186465 0.5946764 -0.1434231 0.3161833 3.2656172 0.1420054 -0.2901224 0.5128980 3.2054701 3 Si 3.2656172 0.3161833 -0.1420054 0.5946764 3.2186465 0.1434231 -0.5128980 0.2901224 3.2054701 4 Si 3.2656172 -0.3161833 0.1420054 -0.5946764 3.2186465 0.1434231 0.5128980 0.2901224 3.2054701 5 Si 3.2656172 -0.3161833 -0.1420054 -0.5946764 3.2186465 -0.1434231 -0.5128980 -0.2901224 3.2054701 6 Si 3.2656172 0.3161833 0.1420054 0.5946764 3.2186465 -0.1434231 0.5128980 -0.2901224 3.2054701 7 Si 3.2186465 -0.5946764 0.1434231 -0.3161833 3.2656172 0.1420054 0.2901224 0.5128980 3.2054701 8 Si 3.2186465 -0.5946764 -0.1434231 -0.3161833 3.2656172 -0.1420054 -0.2901224 -0.5128980 3.2054701 9 O -1.0342133 -0.0000000 0.0000000 -0.0000000 -1.2833196 -0.7005448 0.0000000 -0.6930488 -2.8034813 10 O -1.9465511 -0.9856442 0.0203987 -0.9856442 -1.9465511 -0.0203987 0.0725206 -0.0725206 -0.9978609 11 O -1.3176122 0.3691988 -0.1942646 0.4909971 -2.0613340 0.4738698 -0.3372552 0.5754541 -1.3047991 12 O -1.0342133 -0.0000000 0.0000000 -0.0000000 -1.2833196 0.7005448 0.0000000 0.6930488 -2.8034813 13 O -1.9465511 -0.9856442 -0.0203987 -0.9856442 -1.9465511 0.0203987 -0.0725206 0.0725206 -0.9978609 14 O -2.0613340 -0.4909971 -0.4738698 -0.3691988 -1.3176122 -0.1942646 -0.5754541 -0.3372552 -1.3047991 15 O -1.3176122 -0.3691988 -0.1942646 -0.4909971 -2.0613340 -0.4738698 -0.3372552 -0.5754541 -1.3047991 16 O -1.9465511 0.9856442 0.0203987 0.9856442 -1.9465511 0.0203987 0.0725206 0.0725206 -0.9978609 17 O -1.3176122 0.3691988 0.1942646 0.4909971 -2.0613340 -0.4738698 0.3372552 -0.5754541 -1.3047991 18 O -1.2833196 -0.0000000 0.7005448 -0.0000000 -1.0342133 0.0000000 0.6930488 -0.0000000 -2.8034813 19 O -2.0613340 0.4909971 0.4738698 0.3691988 -1.3176122 -0.1942646 0.5754541 -0.3372552 -1.3047991 20 O -1.3176122 -0.3691988 0.1942646 -0.4909971 -2.0613340 0.4738698 0.3372552 0.5754541 -1.3047991 21 O -1.2833196 -0.0000000 -0.7005448 -0.0000000 -1.0342133 0.0000000 -0.6930488 -0.0000000 -2.8034813 22 O -2.0613340 -0.4909971 0.4738698 -0.3691988 -1.3176122 0.1942646 0.5754541 0.3372552 -1.3047991 23 O -1.9465511 0.9856442 -0.0203987 0.9856442 -1.9465511 -0.0203987 -0.0725206 -0.0725206 -0.9978609 24 O -2.0613340 0.4909971 -0.4738698 0.3691988 -1.3176122 0.1942646 -0.5754541 0.3372552 -1.3047991 ---------------------------------------------------------------------------- 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[ 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[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 13:51:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:51:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.603305579999999 4.603305579999999 4.125016515000000 b 4.603305579999999 -4.603305579999999 4.125016515000000 c 4.603305579999999 4.603305579999999 -4.125016515000000 Atomic positions (fractional): 1 Si 0.38633027210204 0.74532809105506 0.76782565647879 28.085 2 Si 0.97750243457627 0.61850461562324 0.23217434352121 28.085 3 Si 0.74532809105506 0.38633027210204 0.76782565647879 28.085 4 Si 0.25467190894494 0.02249756542373 0.64100218104698 28.085 5 Si 0.38149538437676 0.61366972789796 0.35899781895302 28.085 6 Si 0.61850461562324 0.97750243457627 0.23217434352121 28.085 7 Si 0.02249756542373 0.25467190894494 0.64100218104698 28.085 8 Si 0.61366972789796 0.38149538437676 0.35899781895302 28.085 9 O 0.50000000000000 0.21767680560423 0.71767680560422 15.999 10 O 0.87645358584659 0.58370130353098 0.00000000000000 15.999 11 O 0.25929720096158 0.86781810018843 0.74579200814333 15.999 12 O 0.50000000000000 0.78232319439578 0.28232319439578 15.999 13 O 0.58370130353098 0.87645358584659 0.00000000000000 15.999 14 O 0.13218189981157 0.87797390795490 0.39147910077315 15.999 15 O 0.87797390795490 0.13218189981157 0.39147910077315 15.999 16 O 0.41629869646902 0.41629869646902 0.29275228231561 15.999 17 O 0.12202609204510 0.51350519281825 0.25420799185667 15.999 18 O 0.78232319439578 0.50000000000000 0.28232319439578 15.999 19 O 0.86781810018843 0.25929720096158 0.74579200814333 15.999 20 O 0.74070279903842 0.48649480718175 0.60852089922685 15.999 21 O 0.21767680560423 0.50000000000000 0.71767680560422 15.999 22 O 0.48649480718175 0.74070279903842 0.60852089922685 15.999 23 O 0.12354641415341 0.12354641415341 0.70724771768439 15.999 24 O 0.51350519281825 0.12202609204510 0.25420799185667 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.206611159999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.206611159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.500066060000002 Atomic positions (fractional): 1 Si 0.56341173771591 0.20441391876289 0.09095817666958 28.085 > 1 2 Si 0.56341173771591 0.20441391876289 0.59095817666958 28.085 > 1 3 Si 0.93658826228409 0.29558608123711 0.34095817666958 28.085 > 3 4 Si 0.93658826228409 0.29558608123711 0.84095817666958 28.085 > 3 5 Si 0.20441391876289 0.56341173771591 0.09095817666958 28.085 > 5 6 Si 0.20441391876289 0.56341173771591 0.59095817666958 28.085 > 5 7 Si 0.20441391876289 0.43658826228409 0.40904182333042 28.085 > 7 8 Si 0.20441391876289 0.43658826228409 0.90904182333042 28.085 > 7 9 Si 0.29558608123711 0.06341173771591 0.15904182333042 28.085 > 9 10 Si 0.29558608123711 0.06341173771591 0.65904182333042 28.085 > 9 11 Si 0.29558608123711 0.93658826228409 0.34095817666958 28.085 > 11 12 Si 0.29558608123711 0.93658826228409 0.84095817666958 28.085 > 11 13 Si 0.43658826228409 0.20441391876289 0.40904182333042 28.085 > 13 14 Si 0.43658826228409 0.20441391876289 0.90904182333042 28.085 > 13 15 Si 0.06341173771591 0.29558608123711 0.15904182333042 28.085 > 15 16 Si 0.06341173771591 0.29558608123711 0.65904182333042 28.085 > 15 17 Si 0.06341173771591 0.70441391876288 0.34095817666958 28.085 > 1 18 Si 0.06341173771591 0.70441391876288 0.84095817666958 28.085 > 1 19 Si 0.43658826228409 0.79558608123712 0.09095817666958 28.085 > 3 20 Si 0.43658826228409 0.79558608123712 0.59095817666958 28.085 > 3 21 Si 0.70441391876288 0.06341173771591 0.34095817666958 28.085 > 5 22 Si 0.70441391876288 0.06341173771591 0.84095817666958 28.085 > 5 23 Si 0.70441391876288 0.93658826228409 0.15904182333042 28.085 > 7 24 Si 0.70441391876288 0.93658826228409 0.65904182333042 28.085 > 7 25 Si 0.79558608123712 0.56341173771591 0.40904182333042 28.085 > 9 26 Si 0.79558608123712 0.56341173771591 0.90904182333042 28.085 > 9 27 Si 0.79558608123712 0.43658826228409 0.09095817666958 28.085 > 11 28 Si 0.79558608123712 0.43658826228409 0.59095817666958 28.085 > 11 29 Si 0.93658826228409 0.70441391876288 0.15904182333042 28.085 > 13 30 Si 0.93658826228409 0.70441391876288 0.65904182333042 28.085 > 13 31 Si 0.56341173771591 0.79558608123712 0.40904182333042 28.085 > 15 32 Si 0.56341173771591 0.79558608123712 0.90904182333042 28.085 > 15 33 O 0.21767680560423 0.50000000000000 0.00000000000000 15.999 > 33 34 O 0.21767680560423 0.50000000000000 0.50000000000000 15.999 > 33 35 O 0.85362385884220 0.14637614115781 0.36503872234439 15.999 > 35 36 O 0.85362385884220 0.14637614115781 0.86503872234439 15.999 > 35 37 O 0.17715645368509 0.56863555445824 0.34533082325167 15.999 > 37 38 O 0.17715645368509 0.56863555445824 0.84533082325167 15.999 > 37 39 O 0.28232319439578 0.00000000000000 0.25000000000000 15.999 > 39 40 O 0.28232319439578 0.00000000000000 0.75000000000000 15.999 > 39 41 O 0.14637614115781 0.85362385884220 0.36503872234439 15.999 > 41 42 O 0.14637614115781 0.85362385884220 0.86503872234439 15.999 > 41 43 O 0.06863555445824 0.32284354631491 0.40466917674833 15.999 > 43 44 O 0.06863555445824 0.32284354631491 0.90466917674833 15.999 > 43 45 O 0.32284354631491 0.06863555445824 0.40466917674833 15.999 > 45 46 O 0.32284354631491 0.06863555445824 0.90466917674833 15.999 > 45 47 O 0.14637614115781 0.14637614115781 0.13496127765561 15.999 > 47 48 O 0.14637614115781 0.14637614115781 0.63496127765561 15.999 > 47 49 O 0.82284354631491 0.43136444554176 0.34533082325167 15.999 > 49 50 O 0.82284354631491 0.43136444554176 0.84533082325167 15.999 > 49 51 O 0.00000000000000 0.28232319439578 0.25000000000000 15.999 > 51 52 O 0.00000000000000 0.28232319439578 0.75000000000000 15.999 > 51 53 O 0.56863555445824 0.17715645368509 0.34533082325167 15.999 > 53 54 O 0.56863555445824 0.17715645368509 0.84533082325167 15.999 > 53 55 O 0.67715645368509 0.93136444554176 0.40466917674833 15.999 > 55 56 O 0.67715645368509 0.93136444554176 0.90466917674833 15.999 > 55 57 O 0.50000000000000 0.21767680560423 0.00000000000000 15.999 > 57 58 O 0.50000000000000 0.21767680560423 0.50000000000000 15.999 > 57 59 O 0.93136444554176 0.67715645368509 0.40466917674833 15.999 > 59 60 O 0.93136444554176 0.67715645368509 0.90466917674833 15.999 > 59 61 O 0.35362385884219 0.35362385884219 0.38496127765561 15.999 > 61 62 O 0.35362385884219 0.35362385884219 0.88496127765561 15.999 > 61 63 O 0.43136444554176 0.82284354631491 0.34533082325167 15.999 > 63 64 O 0.43136444554176 0.82284354631491 0.84533082325167 15.999 > 63 65 O 0.71767680560422 0.00000000000000 0.25000000000000 15.999 > 33 66 O 0.71767680560422 0.00000000000000 0.75000000000000 15.999 > 33 67 O 0.35362385884219 0.64637614115780 0.11503872234439 15.999 > 35 68 O 0.35362385884219 0.64637614115780 0.61503872234439 15.999 > 35 69 O 0.67715645368509 0.06863555445824 0.09533082325167 15.999 > 37 70 O 0.67715645368509 0.06863555445824 0.59533082325167 15.999 > 37 71 O 0.78232319439578 0.50000000000000 0.00000000000000 15.999 > 39 72 O 0.78232319439578 0.50000000000000 0.50000000000000 15.999 > 39 73 O 0.64637614115780 0.35362385884219 0.11503872234439 15.999 > 41 74 O 0.64637614115780 0.35362385884219 0.61503872234439 15.999 > 41 75 O 0.56863555445824 0.82284354631491 0.15466917674833 15.999 > 43 76 O 0.56863555445824 0.82284354631491 0.65466917674833 15.999 > 43 77 O 0.82284354631491 0.56863555445824 0.15466917674833 15.999 > 45 78 O 0.82284354631491 0.56863555445824 0.65466917674833 15.999 > 45 79 O 0.64637614115780 0.64637614115780 0.38496127765561 15.999 > 47 80 O 0.64637614115780 0.64637614115780 0.88496127765561 15.999 > 47 81 O 0.32284354631491 0.93136444554176 0.09533082325167 15.999 > 49 82 O 0.32284354631491 0.93136444554176 0.59533082325167 15.999 > 49 83 O 0.50000000000000 0.78232319439578 0.00000000000000 15.999 > 51 84 O 0.50000000000000 0.78232319439578 0.50000000000000 15.999 > 51 85 O 0.06863555445824 0.67715645368509 0.09533082325167 15.999 > 53 86 O 0.06863555445824 0.67715645368509 0.59533082325167 15.999 > 53 87 O 0.17715645368509 0.43136444554176 0.15466917674833 15.999 > 55 88 O 0.17715645368509 0.43136444554176 0.65466917674833 15.999 > 55 89 O 0.00000000000000 0.71767680560422 0.25000000000000 15.999 > 57 90 O 0.00000000000000 0.71767680560422 0.75000000000000 15.999 > 57 91 O 0.43136444554176 0.17715645368509 0.15466917674833 15.999 > 59 92 O 0.43136444554176 0.17715645368509 0.65466917674833 15.999 > 59 93 O 0.85362385884220 0.85362385884220 0.13496127765561 15.999 > 61 94 O 0.85362385884220 0.85362385884220 0.63496127765561 15.999 > 61 95 O 0.93136444554176 0.32284354631491 0.09533082325167 15.999 > 63 96 O 0.93136444554176 0.32284354631491 0.59533082325167 15.999 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2772152 0.0000000 0.0000000 0.0000000 2.2772152 0.0000000 0.0000000 0.0000000 2.2604529 -------------------------- Born effective charges -------------------------- 1 Si 3.2186465 0.5946764 0.1434231 0.3161833 3.2656172 -0.1420054 0.2901224 -0.5128980 3.2054701 2 Si 3.2186465 0.5946764 -0.1434231 0.3161833 3.2656172 0.1420054 -0.2901224 0.5128980 3.2054701 3 Si 3.2656172 0.3161833 -0.1420054 0.5946764 3.2186465 0.1434231 -0.5128980 0.2901224 3.2054701 4 Si 3.2656172 -0.3161833 0.1420054 -0.5946764 3.2186465 0.1434231 0.5128980 0.2901224 3.2054701 5 Si 3.2656172 -0.3161833 -0.1420054 -0.5946764 3.2186465 -0.1434231 -0.5128980 -0.2901224 3.2054701 6 Si 3.2656172 0.3161833 0.1420054 0.5946764 3.2186465 -0.1434231 0.5128980 -0.2901224 3.2054701 7 Si 3.2186465 -0.5946764 0.1434231 -0.3161833 3.2656172 0.1420054 0.2901224 0.5128980 3.2054701 8 Si 3.2186465 -0.5946764 -0.1434231 -0.3161833 3.2656172 -0.1420054 -0.2901224 -0.5128980 3.2054701 9 O -1.0342133 -0.0000000 0.0000000 -0.0000000 -1.2833196 -0.7005448 0.0000000 -0.6930488 -2.8034813 10 O -1.9465511 -0.9856442 0.0203987 -0.9856442 -1.9465511 -0.0203987 0.0725206 -0.0725206 -0.9978609 11 O -1.3176122 0.3691988 -0.1942646 0.4909971 -2.0613340 0.4738698 -0.3372552 0.5754541 -1.3047991 12 O -1.0342133 -0.0000000 0.0000000 -0.0000000 -1.2833196 0.7005448 0.0000000 0.6930488 -2.8034813 13 O -1.9465511 -0.9856442 -0.0203987 -0.9856442 -1.9465511 0.0203987 -0.0725206 0.0725206 -0.9978609 14 O -2.0613340 -0.4909971 -0.4738698 -0.3691988 -1.3176122 -0.1942646 -0.5754541 -0.3372552 -1.3047991 15 O -1.3176122 -0.3691988 -0.1942646 -0.4909971 -2.0613340 -0.4738698 -0.3372552 -0.5754541 -1.3047991 16 O -1.9465511 0.9856442 0.0203987 0.9856442 -1.9465511 0.0203987 0.0725206 0.0725206 -0.9978609 17 O -1.3176122 0.3691988 0.1942646 0.4909971 -2.0613340 -0.4738698 0.3372552 -0.5754541 -1.3047991 18 O -1.2833196 -0.0000000 0.7005448 -0.0000000 -1.0342133 0.0000000 0.6930488 -0.0000000 -2.8034813 19 O -2.0613340 0.4909971 0.4738698 0.3691988 -1.3176122 -0.1942646 0.5754541 -0.3372552 -1.3047991 20 O -1.3176122 -0.3691988 0.1942646 -0.4909971 -2.0613340 0.4738698 0.3372552 0.5754541 -1.3047991 21 O -1.2833196 -0.0000000 -0.7005448 -0.0000000 -1.0342133 0.0000000 -0.6930488 -0.0000000 -2.8034813 22 O -2.0613340 -0.4909971 0.4738698 -0.3691988 -1.3176122 0.1942646 0.5754541 0.3372552 -1.3047991 23 O -1.9465511 0.9856442 -0.0203987 0.9856442 -1.9465511 -0.0203987 -0.0725206 -0.0725206 -0.9978609 24 O -2.0613340 0.4909971 -0.4738698 0.3691988 -1.3176122 0.1942646 -0.5754541 0.3372552 -1.3047991 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.59, Number of G-points: 297, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/59) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 59 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 1.696 ( -0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.658 ( -0.000 0.000 -0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.511 ( -0.000 0.000 0.000) 0.000 4.511 ( -0.000 0.000 0.000) 0.000 5.099 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 -0.000 0.000) 0.000 5.654 ( 0.000 0.000 0.000) 0.000 7.128 ( 0.000 0.000 0.000) 0.000 8.205 ( 0.000 0.000 -0.000) 0.000 8.282 ( 0.000 0.000 0.000) 0.000 8.375 ( -0.000 -0.000 0.000) 0.000 8.375 ( -0.000 0.000 0.000) 0.000 8.549 ( 0.000 0.000 0.000) 0.000 8.967 ( -0.000 0.000 0.000) 0.000 8.967 ( 0.000 0.000 0.000) 0.000 10.110 ( 0.000 0.000 0.000) 0.000 11.018 ( 0.000 0.000 0.000) 0.000 11.238 ( 0.000 -0.000 0.000) 0.000 11.238 ( 0.000 0.000 0.000) 0.000 11.240 ( 0.000 0.000 0.000) 0.000 11.309 ( -0.000 0.000 -0.000) 0.000 11.312 ( 0.000 0.000 0.000) 0.000 11.485 ( -0.000 0.000 0.000) 0.000 11.485 ( 0.000 0.000 0.000) 0.000 11.985 ( 0.000 0.000 0.000) 0.000 11.985 ( -0.000 0.000 0.000) 0.000 12.154 ( 0.000 0.000 0.000) 0.000 12.154 ( -0.000 0.000 0.000) 0.000 13.010 ( 0.000 0.000 0.000) 0.000 13.701 ( 0.000 0.000 0.000) 0.000 14.594 ( -0.000 0.000 -0.000) 0.000 15.109 ( -0.000 0.000 0.000) 0.000 16.728 ( -0.000 0.000 0.000) 0.000 16.728 ( -0.000 0.000 0.000) 0.000 17.931 ( 0.000 0.000 0.000) 0.000 19.571 ( -0.000 0.000 -0.000) 0.000 20.042 ( -0.000 0.000 0.000) 0.000 20.042 ( -0.000 -0.000 0.000) 0.000 20.955 ( -0.000 0.000 0.000) 0.000 22.820 ( 0.000 0.000 0.000) 0.000 23.558 ( 0.000 0.000 0.000) 0.000 23.558 ( -0.000 0.000 0.000) 0.000 23.666 ( 0.000 0.000 0.000) 0.000 23.666 ( -0.000 0.000 0.000) 0.000 24.004 ( 0.000 0.000 -0.000) 0.000 24.557 ( 0.000 0.000 0.000) 0.000 24.668 ( 0.000 0.000 -0.000) 0.000 30.749 ( -0.000 0.000 0.000) 0.000 30.839 ( -0.000 0.000 0.000) 0.000 30.957 ( -0.000 0.000 0.000) 0.000 30.957 ( -0.000 0.000 0.000) 0.000 30.975 ( -0.000 0.000 -0.000) 0.000 31.529 ( 0.000 0.000 0.000) 0.000 31.529 ( 0.000 0.000 0.000) 0.000 31.641 ( 0.000 0.000 0.000) 0.000 32.167 ( -0.000 0.000 0.000) 0.000 33.399 ( -0.000 0.000 -0.000) 0.000 33.781 ( -0.000 0.000 0.000) 0.000 33.781 ( -0.000 0.000 0.000) 0.000 35.069 ( -0.000 0.000 0.000) 0.000 35.348 ( 0.000 0.000 0.000) 0.000 35.348 ( -0.000 0.000 0.000) 0.000 35.784 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/59) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -0.000 30.241 6.549) 30.942 0.961 ( -0.000 41.551 21.935) 46.986 1.124 ( -0.000 46.028 20.249) 50.285 1.686 ( -0.000 -11.158 17.228) 20.526 2.103 ( -0.000 -3.054 8.369) 8.909 2.350 ( -0.000 21.157 11.954) 24.301 3.061 ( -0.000 -1.581 4.837) 5.089 3.493 ( -0.000 13.769 4.981) 14.642 3.656 ( 0.000 -0.262 0.262) 0.370 4.259 ( 0.000 -5.329 -7.571) 9.259 4.436 ( -0.000 8.608 -5.752) 10.353 4.592 ( -0.000 18.676 -3.030) 18.920 5.024 ( 0.000 2.269 -6.712) 7.085 5.388 ( -0.000 -6.452 22.192) 23.111 5.521 ( -0.000 9.774 16.035) 18.779 5.909 ( -0.000 5.899 17.805) 18.757 7.110 ( 0.000 1.644 -4.750) 5.026 7.763 ( 0.000 -14.701 -27.065) 30.800 8.061 ( 0.000 -14.254 -8.587) 16.640 8.290 ( 0.000 -3.612 -7.670) 8.478 8.496 ( -0.000 15.783 -7.012) 17.270 8.626 ( -0.000 -17.931 21.195) 27.762 9.034 ( -0.000 2.793 5.623) 6.279 9.310 ( -0.000 25.181 10.411) 27.249 10.096 ( 0.000 -7.964 4.336) 9.068 10.768 ( 0.000 -11.070 -14.566) 18.295 11.030 ( 0.000 -15.236 -7.570) 17.013 11.150 ( 0.000 -9.409 -3.752) 10.129 11.281 ( 0.000 -3.703 -8.430) 9.207 11.342 ( 0.000 -1.446 -13.140) 13.220 11.403 ( -0.000 4.064 2.142) 4.594 11.453 ( -0.000 7.636 -4.999) 9.126 11.896 ( -0.000 11.239 -10.408) 15.318 12.058 ( -0.000 1.125 3.473) 3.651 12.142 ( -0.000 8.441 6.630) 10.734 12.231 ( -0.000 4.079 5.453) 6.809 12.394 ( -0.000 24.987 -13.508) 28.405 13.005 ( 0.000 -0.060 -0.673) 0.676 14.500 ( 0.000 -28.708 23.173) 36.894 14.594 ( 0.000 -3.526 3.217) 4.773 15.144 ( -0.000 -5.341 9.359) 10.775 16.653 ( 0.000 -6.532 -3.243) 7.292 16.787 ( 0.000 5.885 -11.637) 13.040 17.691 ( 0.000 -6.030 -21.763) 22.583 19.530 ( 0.000 -27.925 21.278) 35.108 20.097 ( -0.000 -3.896 11.665) 12.299 20.315 ( -0.000 20.222 7.736) 21.651 21.118 ( -0.000 22.635 -11.496) 25.387 22.854 ( -0.000 -5.845 10.215) 11.769 23.523 ( 0.000 -4.068 -2.842) 4.962 23.552 ( 0.000 2.631 -4.494) 5.207 23.609 ( 0.000 -4.118 -4.271) 5.933 23.670 ( 0.000 2.279 -2.804) 3.613 24.105 ( -0.000 16.540 -4.828) 17.231 24.607 ( 0.000 -6.350 -1.535) 6.533 24.758 ( 0.000 -13.115 12.428) 18.068 30.745 ( 0.000 -0.489 -0.094) 0.498 30.830 ( 0.000 -0.796 -0.473) 0.926 30.947 ( 0.000 -0.128 -1.509) 1.514 30.981 ( -0.000 1.982 -0.131) 1.986 31.190 ( -0.000 16.057 -11.287) 19.627 31.523 ( 0.000 -2.954 2.782) 4.058 31.599 ( -0.000 6.489 -2.129) 6.829 32.153 ( 0.000 -1.385 -0.605) 1.512 33.403 ( -0.000 2.757 -1.786) 3.285 33.659 ( 0.000 6.217 -14.411) 15.695 33.809 ( -0.000 4.646 -0.722) 4.702 33.970 ( -0.000 30.061 -18.291) 35.189 35.280 ( 0.000 -10.992 2.811) 11.346 35.365 ( -0.000 -0.133 1.888) 1.892 35.822 ( -0.000 4.285 0.136) 4.288 36.898 ( 0.000 -47.451 42.036) 63.393 ======================= Grid point 2 (3/59) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -0.000 23.932 -3.926) 24.252 1.461 ( -0.000 5.656 1.644) 5.891 1.793 ( -0.000 21.568 21.005) 30.106 2.053 ( -0.000 1.911 8.133) 8.355 2.362 ( -0.000 17.726 24.283) 30.065 2.776 ( -0.000 9.426 9.480) 13.369 3.120 ( -0.000 -0.848 10.879) 10.912 3.594 ( 0.000 -2.369 -1.566) 2.840 3.915 ( -0.000 30.574 3.699) 30.797 4.068 ( 0.000 -0.552 -7.110) 7.132 4.630 ( -0.000 25.951 -1.007) 25.970 4.935 ( -0.000 10.440 19.061) 21.733 5.024 ( -0.000 8.246 -0.988) 8.305 5.774 ( -0.000 9.007 25.471) 27.016 5.879 ( -0.000 5.910 12.833) 14.128 6.236 ( -0.000 1.900 15.403) 15.519 6.931 ( 0.000 -2.203 -22.178) 22.287 7.262 ( 0.000 -16.363 -3.861) 16.812 7.655 ( 0.000 -17.664 -16.345) 24.066 8.094 ( 0.000 -5.246 -8.099) 9.650 8.598 ( -0.000 16.918 -7.594) 18.544 8.712 ( -0.000 -10.336 14.704) 17.974 9.203 ( -0.000 5.769 9.174) 10.838 9.762 ( -0.000 9.847 7.982) 12.676 9.986 ( 0.000 -8.313 0.240) 8.316 10.439 ( 0.000 -8.556 -6.957) 11.027 10.638 ( 0.000 -17.754 -12.290) 21.593 10.902 ( 0.000 -5.914 -16.466) 17.495 11.059 ( 0.000 3.127 -15.654) 15.963 11.146 ( 0.000 -6.229 -5.528) 8.329 11.363 ( 0.000 -11.309 3.409) 11.812 11.557 ( -0.000 7.014 1.280) 7.130 11.912 ( -0.000 12.565 -8.668) 15.265 12.117 ( -0.000 -2.190 4.572) 5.069 12.317 ( -0.000 10.444 -2.373) 10.710 12.403 ( -0.000 5.890 7.713) 9.705 12.532 ( -0.000 6.441 2.393) 6.871 12.984 ( 0.000 0.279 -2.271) 2.288 14.447 ( 0.000 -8.176 3.334) 8.829 14.594 ( 0.000 -4.911 4.209) 6.468 15.247 ( -0.000 -7.518 15.798) 17.496 16.476 ( 0.000 -7.627 -7.873) 10.961 16.608 ( 0.000 -3.446 -14.099) 14.514 17.284 ( 0.000 -2.911 -18.879) 19.102 19.471 ( 0.000 -29.766 22.727) 37.451 20.277 ( -0.000 2.057 12.999) 13.161 20.693 ( -0.000 13.158 8.204) 15.506 21.289 ( -0.000 29.063 -12.418) 31.604 22.980 ( -0.000 -4.998 15.767) 16.540 23.388 ( 0.000 -4.223 -6.040) 7.369 23.472 ( 0.000 -0.189 -7.818) 7.821 23.497 ( 0.000 -2.790 -3.834) 4.742 23.713 ( -0.000 6.912 -0.023) 6.912 24.250 ( -0.000 17.090 -7.014) 18.473 24.463 ( 0.000 -9.896 -2.659) 10.247 24.752 ( 0.000 -10.358 7.846) 12.994 30.735 ( 0.000 -0.438 -0.382) 0.581 30.807 ( 0.000 -1.388 -0.366) 1.435 30.924 ( 0.000 0.217 -1.303) 1.321 31.016 ( -0.000 2.804 0.072) 2.805 31.236 ( -0.000 8.640 -5.160) 10.064 31.544 ( -0.000 -2.249 4.768) 5.271 31.655 ( -0.000 4.324 -0.590) 4.365 32.113 ( 0.000 -2.407 -1.146) 2.666 33.418 ( -0.000 4.641 -3.260) 5.672 33.554 ( 0.000 -0.138 -4.284) 4.286 33.866 ( -0.000 6.305 -2.248) 6.694 34.078 ( -0.000 13.409 -6.593) 14.942 35.171 ( 0.000 -11.566 4.122) 12.279 35.400 ( -0.000 -0.526 3.163) 3.206 35.873 ( -0.000 2.555 -0.149) 2.559 36.889 ( 0.000 -18.575 15.931) 24.470 ======================= Grid point 3 (4/59) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -0.000 8.725 -5.109) 10.110 1.573 ( -0.000 13.778 -2.388) 13.984 2.002 ( 0.000 -15.910 4.337) 16.491 2.264 ( -0.000 12.770 10.773) 16.707 2.667 ( 0.000 -2.844 -1.618) 3.272 3.114 ( -0.000 11.260 16.202) 19.730 3.351 ( -0.000 6.320 8.498) 10.590 3.541 ( 0.000 -1.101 -0.381) 1.165 4.065 ( -0.000 7.336 2.633) 7.794 4.370 ( -0.000 21.859 2.688) 22.023 4.994 ( -0.000 23.599 2.144) 23.696 5.245 ( -0.000 8.235 10.650) 13.462 5.367 ( -0.000 9.386 14.777) 17.506 5.913 ( 0.000 -1.656 -4.682) 4.966 6.270 ( -0.000 2.432 9.859) 10.154 6.441 ( -0.000 5.596 15.352) 16.340 6.663 ( 0.000 1.774 -5.300) 5.589 7.081 ( 0.000 -15.648 -9.742) 18.433 7.131 ( 0.000 -13.809 -5.941) 15.033 7.941 ( 0.000 -2.156 -6.646) 6.987 8.666 ( 0.000 2.485 -4.660) 5.281 8.835 ( -0.000 5.893 8.598) 10.424 9.465 ( -0.000 7.682 12.284) 14.488 9.557 ( 0.000 -18.817 -4.795) 19.418 10.073 ( 0.000 1.279 -2.946) 3.212 10.241 ( 0.000 -9.805 -12.691) 16.038 10.397 ( -0.000 1.720 4.608) 4.918 10.546 ( 0.000 -4.425 -16.259) 16.851 10.915 ( 0.000 -0.072 -6.498) 6.498 11.032 ( 0.000 3.099 -5.346) 6.179 11.239 ( 0.000 -16.152 5.217) 16.974 11.661 ( -0.000 3.987 2.419) 4.664 11.960 ( -0.000 11.972 -7.503) 14.129 12.133 ( 0.000 -5.608 4.734) 7.339 12.371 ( -0.000 7.047 -5.861) 9.165 12.568 ( -0.000 5.098 3.404) 6.130 12.623 ( -0.000 -1.753 5.368) 5.647 12.953 ( 0.000 1.029 -2.581) 2.779 14.395 ( 0.000 -2.362 -0.414) 2.398 14.586 ( 0.000 -3.685 2.526) 4.468 15.423 ( -0.000 -5.889 19.622) 20.486 16.132 ( 0.000 -5.344 -23.219) 23.826 16.410 ( 0.000 -4.282 -3.533) 5.551 17.082 ( 0.000 0.900 -7.636) 7.689 19.417 ( 0.000 -18.398 13.612) 22.886 20.521 ( -0.000 5.248 11.769) 12.886 20.848 ( -0.000 5.787 -4.792) 7.513 21.517 ( -0.000 15.328 0.771) 15.348 23.154 ( -0.000 -2.773 12.116) 12.429 23.251 ( 0.000 -0.133 -7.766) 7.767 23.349 ( 0.000 -0.777 -5.392) 5.448 23.427 ( 0.000 -1.673 -1.508) 2.253 23.845 ( -0.000 10.635 1.508) 10.741 24.267 ( 0.000 -12.255 -2.826) 12.577 24.343 ( -0.000 11.525 -6.474) 13.219 24.721 ( 0.000 -7.968 4.927) 9.368 30.722 ( 0.000 -0.246 -0.536) 0.590 30.788 ( 0.000 -0.981 0.062) 0.983 30.914 ( 0.000 0.279 -0.626) 0.685 31.051 ( -0.000 1.971 0.075) 1.973 31.263 ( -0.000 3.913 -2.482) 4.634 31.602 ( -0.000 -0.488 4.905) 4.929 31.685 ( -0.000 2.196 -1.555) 2.691 32.062 ( 0.000 -2.100 -1.010) 2.331 33.416 ( 0.000 2.414 -3.172) 3.986 33.536 ( -0.000 0.482 0.843) 0.971 33.898 ( -0.000 3.900 -2.694) 4.740 34.134 ( -0.000 5.549 -2.966) 6.292 35.109 ( 0.000 -6.418 3.767) 7.442 35.440 ( -0.000 -0.235 2.483) 2.494 35.882 ( 0.000 0.050 -0.656) 0.658 36.879 ( 0.000 -7.106 5.932) 9.256 ======================= Grid point 4 (5/59) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -0.000 0.000 0.000) 0.000 1.704 ( -0.000 0.000 0.000) 0.000 1.866 ( 0.000 -0.000 0.000) 0.000 2.494 ( -0.000 0.000 0.000) 0.000 2.551 ( -0.000 0.000 0.000) 0.000 3.299 ( -0.000 0.000 0.000) 0.000 3.438 ( -0.000 0.000 0.000) 0.000 3.565 ( -0.000 0.000 0.000) 0.000 4.219 ( -0.000 0.000 0.000) 0.000 4.534 ( -0.000 0.000 0.000) 0.000 5.186 ( -0.000 -0.000 0.000) 0.000 5.428 ( 0.000 -0.000 -0.000) 0.000 5.431 ( -0.000 0.000 0.000) 0.000 6.037 ( -0.000 0.000 0.000) 0.000 6.256 ( -0.000 0.000 0.000) 0.000 6.646 ( 0.000 -0.000 -0.000) 0.000 6.656 ( -0.000 0.000 0.000) 0.000 6.669 ( -0.000 -0.000 0.000) 0.000 7.191 ( -0.000 0.000 0.000) 0.000 7.824 ( -0.000 0.000 0.000) 0.000 8.616 ( -0.000 0.000 0.000) 0.000 9.016 ( 0.000 -0.000 0.000) 0.000 9.342 ( -0.000 0.000 0.000) 0.000 9.671 ( -0.000 0.000 0.000) 0.000 10.021 ( -0.000 0.000 0.000) 0.000 10.052 ( -0.000 0.000 0.000) 0.000 10.281 ( -0.000 0.000 0.000) 0.000 10.539 ( -0.000 0.000 0.000) 0.000 10.861 ( -0.000 0.000 0.000) 0.000 11.067 ( 0.000 -0.000 0.000) 0.000 11.116 ( -0.000 0.000 -0.000) 0.000 11.714 ( -0.000 0.000 0.000) 0.000 11.991 ( -0.000 0.000 0.000) 0.000 12.123 ( -0.000 -0.000 0.000) 0.000 12.363 ( -0.000 0.000 0.000) 0.000 12.632 ( -0.000 -0.000 0.000) 0.000 12.649 ( -0.000 0.000 0.000) 0.000 12.941 ( -0.000 0.000 0.000) 0.000 14.376 ( -0.000 0.000 0.000) 0.000 14.578 ( -0.000 0.000 0.000) 0.000 15.636 ( -0.000 0.000 0.000) 0.000 15.802 ( 0.000 0.000 -0.000) 0.000 16.356 ( -0.000 0.000 0.000) 0.000 17.035 ( -0.000 0.000 0.000) 0.000 19.394 ( -0.000 0.000 0.000) 0.000 20.742 ( 0.000 -0.000 -0.000) 0.000 20.751 ( -0.000 0.000 0.000) 0.000 21.643 ( -0.000 0.000 0.000) 0.000 23.171 ( -0.000 0.000 0.000) 0.000 23.240 ( -0.000 0.000 0.000) 0.000 23.307 ( -0.000 0.000 -0.000) 0.000 23.405 ( -0.000 0.000 0.000) 0.000 24.005 ( -0.000 0.000 0.000) 0.000 24.087 ( -0.000 0.000 0.000) 0.000 24.371 ( -0.000 0.000 0.000) 0.000 24.702 ( -0.000 0.000 0.000) 0.000 30.716 ( -0.000 0.000 0.000) 0.000 30.782 ( -0.000 0.000 0.000) 0.000 30.911 ( -0.000 0.000 0.000) 0.000 31.066 ( -0.000 0.000 0.000) 0.000 31.270 ( -0.000 0.000 0.000) 0.000 31.663 ( -0.000 -0.000 0.000) 0.000 31.664 ( 0.000 0.000 -0.000) 0.000 32.038 ( -0.000 0.000 0.000) 0.000 33.406 ( -0.000 0.000 0.000) 0.000 33.552 ( -0.000 -0.000 0.000) 0.000 33.901 ( -0.000 0.000 0.000) 0.000 34.147 ( -0.000 0.000 0.000) 0.000 35.097 ( -0.000 0.000 0.000) 0.000 35.459 ( -0.000 0.000 0.000) 0.000 35.873 ( -0.000 0.000 0.000) 0.000 36.876 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/59) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 17.855 17.855 10.035) 27.172 1.242 ( 5.519 5.519 18.874) 20.424 1.737 ( 20.932 20.932 16.722) 33.999 1.941 ( -3.288 -3.288 27.200) 27.595 2.375 ( 5.306 5.306 15.795) 17.487 2.632 ( 10.025 10.025 16.624) 21.849 3.245 ( 9.633 9.633 3.659) 14.106 3.524 ( -1.623 -1.623 3.394) 4.097 3.664 ( 1.270 1.270 0.185) 1.806 4.151 ( 0.847 0.847 -3.669) 3.860 4.361 ( 12.356 12.356 -7.203) 18.901 4.842 ( 9.735 9.735 20.403) 24.614 4.974 ( 5.846 5.846 -2.602) 8.667 5.734 ( -2.819 -2.819 24.169) 24.496 5.822 ( 4.476 4.476 18.247) 19.313 6.242 ( 3.413 3.413 18.800) 19.410 6.880 ( -6.727 -6.727 -21.227) 23.261 7.429 ( -3.961 -3.961 -8.851) 10.475 7.766 ( -13.385 -13.385 -14.635) 23.927 8.221 ( 3.327 3.327 -10.862) 11.837 8.403 ( 8.401 8.401 -8.376) 14.536 8.830 ( -7.710 -7.710 15.533) 18.978 9.145 ( 0.741 0.741 8.163) 8.230 9.610 ( 14.769 14.769 11.111) 23.658 10.092 ( -10.591 -10.591 1.210) 15.027 10.521 ( -4.383 -4.383 -11.143) 12.751 10.753 ( -14.288 -14.288 -11.212) 23.109 10.949 ( -0.815 -0.815 -17.190) 17.228 10.983 ( -0.789 -0.789 -19.866) 19.897 11.301 ( 0.977 0.977 -4.734) 4.931 11.433 ( 4.742 4.742 -2.457) 7.142 11.463 ( 7.112 7.112 -0.693) 10.082 11.803 ( -2.511 -2.511 -1.697) 3.935 12.149 ( -0.440 -0.440 4.671) 4.712 12.183 ( 3.302 3.302 0.698) 4.722 12.360 ( 2.040 2.040 9.527) 9.954 12.495 ( 7.155 7.155 5.171) 11.364 12.989 ( -0.502 -0.502 -1.319) 1.498 14.514 ( -5.649 -5.649 -1.895) 8.210 14.625 ( -4.068 -4.068 4.812) 7.500 15.311 ( -6.630 -6.630 16.812) 19.249 16.531 ( -6.002 -6.002 -11.151) 14.014 16.643 ( 0.830 0.830 -8.856) 8.934 17.299 ( -0.295 -0.295 -24.461) 24.465 19.874 ( -11.512 -11.512 28.376) 32.715 20.049 ( -9.824 -9.824 4.127) 14.493 20.713 ( 13.520 13.520 18.481) 26.592 20.986 ( 17.596 17.596 -17.765) 30.576 23.028 ( -4.993 -4.993 16.216) 17.687 23.380 ( -2.900 -2.900 -7.700) 8.724 23.517 ( 4.315 4.315 -10.478) 12.125 23.526 ( -4.570 -4.570 -1.233) 6.579 23.682 ( 4.120 4.120 -0.356) 5.838 24.093 ( 9.736 9.736 -5.811) 14.944 24.535 ( -4.998 -4.998 -2.825) 7.612 24.837 ( -8.101 -8.101 8.529) 14.283 30.737 ( -0.603 -0.603 -0.195) 0.875 30.821 ( -0.798 -0.798 -0.163) 1.140 30.915 ( 0.396 0.396 -1.049) 1.189 31.032 ( 3.932 3.932 -1.813) 5.849 31.125 ( 8.455 8.455 -5.765) 13.274 31.567 ( -1.243 -1.243 3.343) 3.777 31.610 ( 1.250 1.250 2.115) 2.756 32.129 ( -1.432 -1.432 -1.260) 2.385 33.386 ( 2.450 2.450 -2.533) 4.292 33.578 ( 1.412 1.412 -2.418) 3.136 33.791 ( 1.200 1.200 0.254) 1.716 33.973 ( 10.353 10.353 -3.768) 15.118 35.281 ( -7.804 -7.804 2.456) 11.306 35.381 ( -1.776 -1.776 4.890) 5.497 35.851 ( 4.006 4.006 -0.878) 5.733 37.051 ( -15.254 -15.254 9.615) 23.618 ======================= Grid point 11 (7/59) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 22.838 1.294 6.747) 23.849 1.495 ( -2.117 6.481 4.234) 8.026 2.117 ( 4.103 5.907 11.460) 13.530 2.361 ( 15.997 -5.400 22.217) 27.904 2.739 ( 7.195 9.935 15.204) 19.536 2.935 ( 1.425 7.817 8.622) 11.725 3.329 ( 9.460 0.267 5.189) 10.793 3.593 ( 0.012 1.506 1.290) 1.983 3.785 ( -8.597 16.088 0.071) 18.241 4.225 ( 11.412 8.754 7.521) 16.231 4.600 ( -1.985 24.078 0.049) 24.160 5.173 ( 11.026 13.190 12.622) 21.327 5.291 ( -1.604 2.055 23.279) 23.424 5.966 ( 2.407 -3.814 -2.719) 5.267 6.111 ( -8.558 4.689 16.603) 19.258 6.440 ( -1.003 -5.653 5.224) 7.762 6.547 ( -10.488 -0.380 0.356) 10.501 7.270 ( -7.219 -17.220 -15.575) 24.316 7.336 ( 0.568 -6.886 -4.627) 8.316 8.072 ( 12.867 -1.260 -7.047) 14.724 8.479 ( 1.117 17.400 -7.015) 18.794 8.929 ( 4.619 -7.217 10.624) 13.648 9.325 ( -4.503 6.435 9.814) 12.570 9.805 ( 1.025 -12.710 -4.871) 13.650 9.947 ( -0.304 11.131 -1.676) 11.261 10.331 ( -6.433 -11.859 -11.893) 17.985 10.388 ( -9.973 -7.241 -5.582) 13.530 10.640 ( 4.431 -5.983 -13.569) 15.478 10.801 ( -6.087 5.883 -9.839) 12.980 11.183 ( 11.219 -4.463 -4.822) 13.001 11.444 ( 5.012 -5.300 2.697) 7.778 11.580 ( 0.405 8.198 0.915) 8.259 11.774 ( -2.719 8.189 -6.045) 10.535 12.187 ( -1.587 -3.818 5.086) 6.555 12.255 ( -1.919 5.308 -0.605) 5.677 12.511 ( -0.322 2.121 5.937) 6.313 12.634 ( 0.277 0.036 5.844) 5.851 12.957 ( 1.107 0.263 -1.978) 2.282 14.418 ( -1.259 -2.273 -2.929) 3.915 14.625 ( -5.400 -6.972 4.940) 10.108 15.486 ( -3.975 -6.648 18.618) 20.165 16.165 ( -8.024 -8.421 -22.357) 25.202 16.504 ( 4.094 -2.114 -7.043) 8.416 17.050 ( 3.359 5.819 -13.395) 14.985 19.769 ( 10.379 -19.182 0.438) 21.814 20.306 ( -16.910 8.483 16.276) 24.956 20.901 ( 16.558 1.949 -1.958) 16.787 21.238 ( -4.470 18.210 9.373) 20.963 23.197 ( -2.520 -4.880 13.593) 14.661 23.228 ( -3.790 -1.487 -7.247) 8.312 23.388 ( 4.686 0.656 -8.441) 9.677 23.468 ( -0.459 -2.121 -0.917) 2.356 23.765 ( 5.855 7.001 1.271) 9.215 24.157 ( 3.428 14.306 -8.174) 16.830 24.397 ( -3.068 -8.490 -2.850) 9.466 24.831 ( -6.122 -11.469 8.518) 15.543 30.726 ( -0.233 -0.371 -0.297) 0.529 30.804 ( -0.359 -1.461 0.077) 1.507 30.911 ( 0.930 1.197 -1.178) 1.920 31.047 ( 4.790 3.220 -1.656) 6.004 31.182 ( 3.108 9.319 -4.225) 10.693 31.604 ( -1.782 -1.463 4.298) 4.877 31.659 ( -0.372 0.575 1.794) 1.920 32.081 ( -1.502 -2.116 -1.632) 3.065 33.392 ( 2.466 3.400 -2.149) 4.718 33.574 ( 1.711 -2.421 3.145) 4.322 33.841 ( -0.203 3.616 0.766) 3.702 34.048 ( 2.307 7.053 -2.144) 7.725 35.180 ( -6.580 -10.067 1.671) 12.142 35.456 ( 1.293 0.422 5.237) 5.411 35.873 ( 2.315 2.944 -3.037) 4.822 36.961 ( -5.911 -9.697 2.267) 11.581 ======================= Grid point 12 (8/59) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 13.351 -7.007 8.145) 17.138 1.652 ( 9.592 11.992 0.937) 15.385 2.207 ( 8.649 -17.511 12.136) 22.994 2.551 ( 15.569 0.402 9.821) 18.413 2.738 ( 15.941 -6.781 -2.332) 17.480 3.275 ( 1.462 7.435 4.715) 8.924 3.410 ( 1.829 4.009 -0.560) 4.442 3.623 ( 8.805 -2.187 2.957) 9.543 4.104 ( -10.347 14.784 13.767) 22.697 4.430 ( 2.811 6.548 -1.034) 7.200 4.925 ( -10.262 18.831 -1.505) 21.498 5.454 ( -5.599 -3.369 3.490) 7.408 5.512 ( 6.405 -4.519 16.154) 17.955 5.955 ( -2.821 6.625 9.163) 11.653 6.176 ( -14.331 -6.857 -0.762) 15.905 6.535 ( -6.812 4.160 -2.672) 8.417 6.645 ( -6.052 -2.968 -2.263) 7.110 6.755 ( -4.449 -11.525 -2.454) 12.596 7.241 ( -0.761 -7.762 1.457) 7.934 7.990 ( 20.831 -0.135 -2.815) 21.021 8.591 ( 2.410 12.087 -6.745) 14.050 8.981 ( 8.572 2.635 2.033) 9.196 9.495 ( 0.873 -9.314 -1.126) 9.422 9.623 ( 0.643 3.588 2.175) 4.245 9.968 ( -2.385 5.991 -9.033) 11.099 10.047 ( -7.335 -5.981 -0.604) 9.483 10.225 ( -7.508 -2.037 -8.518) 11.536 10.513 ( -0.336 -2.103 2.889) 3.590 10.794 ( -6.032 4.350 -1.754) 7.641 11.092 ( 12.819 1.566 -3.715) 13.438 11.347 ( 6.904 -13.219 2.153) 15.068 11.695 ( -1.435 2.692 2.786) 4.131 11.836 ( 0.224 14.934 -7.134) 16.552 12.196 ( -2.851 -6.988 5.176) 9.152 12.318 ( -1.598 3.555 2.240) 4.495 12.584 ( -2.971 0.291 1.293) 3.253 12.667 ( -4.914 -4.766 3.315) 7.606 12.956 ( 3.633 1.791 -0.097) 4.051 14.368 ( -1.137 -0.721 -1.051) 1.707 14.587 ( -6.453 -7.003 2.820) 9.932 15.656 ( -1.656 -4.401 -4.926) 6.810 15.767 ( -6.326 -2.125 0.889) 6.732 16.407 ( 5.994 0.051 -3.383) 6.883 17.002 ( 3.015 6.988 -5.598) 9.448 19.510 ( 12.092 -2.624 -13.950) 18.647 20.637 ( -6.609 6.917 11.620) 15.052 20.838 ( 6.195 -5.506 -2.612) 8.690 21.538 ( -8.522 5.008 7.940) 12.678 23.138 ( -3.798 -0.016 -1.738) 4.177 23.252 ( -1.127 -3.147 0.263) 3.354 23.352 ( 4.073 -0.978 3.345) 5.361 23.438 ( 2.415 -0.644 -0.415) 2.534 23.906 ( 4.696 9.770 1.800) 10.989 24.201 ( 0.432 0.396 -5.848) 5.877 24.258 ( -0.211 3.990 -4.047) 5.687 24.791 ( -5.567 -13.868 9.039) 17.464 30.721 ( 0.593 0.122 -0.090) 0.612 30.787 ( -0.471 -1.277 0.162) 1.371 30.912 ( 1.044 1.075 -0.694) 1.651 31.069 ( 3.658 3.142 -1.465) 5.040 31.236 ( 2.496 6.718 -3.030) 7.781 31.647 ( -2.566 -0.790 1.768) 3.214 31.673 ( -0.816 -1.701 2.069) 2.800 32.034 ( -1.586 -1.123 -1.124) 2.245 33.412 ( 3.183 2.358 -0.192) 3.966 33.599 ( 1.908 -3.839 4.886) 6.500 33.894 ( 0.408 1.194 2.091) 2.442 34.106 ( -1.830 3.304 0.751) 3.851 35.078 ( -7.663 -6.000 -0.408) 9.741 35.524 ( 7.497 0.142 1.916) 7.739 35.847 ( -0.975 2.308 -3.834) 4.580 36.872 ( -4.152 -3.633 -2.081) 5.897 ======================= Grid point 13 (9/59) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 10.182 -8.003 9.358) 15.978 1.815 ( 10.612 7.433 -0.248) 12.959 2.094 ( 13.807 -23.409 13.214) 30.220 2.540 ( 13.993 -5.919 -5.482) 16.152 2.728 ( 14.482 -1.765 5.792) 15.697 3.250 ( 4.501 -6.820 -6.674) 10.551 3.385 ( 0.758 1.708 -8.847) 9.042 3.617 ( 9.458 -3.123 1.457) 10.066 4.160 ( -2.787 -12.543 -4.654) 13.666 4.510 ( -3.889 1.589 2.381) 4.829 5.066 ( -11.114 2.328 -3.417) 11.858 5.378 ( -3.363 -12.954 0.329) 13.387 5.587 ( 0.942 -17.442 7.445) 18.988 5.930 ( -2.167 -5.342 -6.198) 8.465 6.073 ( -19.888 4.543 -2.792) 20.590 6.413 ( -9.464 -1.716 -14.828) 17.674 6.722 ( 1.010 1.970 8.568) 8.850 6.820 ( -5.615 2.228 12.269) 13.676 7.155 ( 6.528 1.544 -0.897) 6.768 8.017 ( 15.251 2.598 2.352) 15.649 8.624 ( 5.872 8.975 -5.992) 12.285 8.958 ( 1.430 -3.133 -9.161) 9.787 9.395 ( 4.230 3.720 1.718) 5.890 9.556 ( 0.876 -3.107 -9.864) 10.379 10.009 ( -3.380 3.284 1.906) 5.083 10.080 ( -4.624 7.222 2.691) 8.988 10.330 ( -6.869 7.090 15.634) 18.490 10.516 ( -4.416 -4.161 1.735) 6.310 10.855 ( -3.293 3.717 2.988) 5.796 11.108 ( 8.134 8.799 -4.803) 12.909 11.212 ( 11.010 -6.650 1.175) 12.917 11.703 ( -0.308 -2.390 -1.023) 2.618 11.948 ( -0.573 10.502 -2.316) 10.769 12.157 ( -1.290 -9.127 4.904) 10.442 12.411 ( -4.064 -3.015 6.561) 8.285 12.579 ( -3.434 -0.333 0.102) 3.452 12.622 ( -4.098 -4.729 -0.538) 6.281 12.985 ( 3.193 -0.082 2.066) 3.804 14.356 ( -2.046 0.544 -0.905) 2.303 14.532 ( -6.681 -2.137 -1.452) 7.163 15.350 ( -1.316 2.714 -19.872) 20.100 16.042 ( -5.044 1.037 21.969) 22.565 16.413 ( 7.458 4.013 0.913) 8.518 17.054 ( 1.451 6.303 0.558) 6.492 19.298 ( 12.888 12.955 -22.795) 29.216 20.589 ( -1.660 -8.770 -10.527) 13.802 20.891 ( -0.477 1.536 6.171) 6.378 21.623 ( -7.694 -8.619 8.688) 14.456 23.145 ( -0.672 -0.551 -4.998) 5.073 23.211 ( -4.058 -0.960 3.965) 5.754 23.376 ( 4.203 -1.527 2.493) 5.120 23.452 ( 3.673 1.058 2.856) 4.771 24.000 ( 1.796 -5.420 -1.652) 5.944 24.120 ( 2.474 6.777 1.241) 7.320 24.341 ( -0.031 11.170 -3.062) 11.582 24.731 ( -5.217 -13.771 7.733) 16.633 30.727 ( 0.929 0.061 0.517) 1.065 30.777 ( -0.627 -0.148 0.046) 0.646 30.920 ( 1.155 0.791 0.045) 1.401 31.081 ( 3.699 1.767 -1.381) 4.326 31.275 ( 2.156 3.831 -1.180) 4.552 31.605 ( -1.455 -2.604 -2.642) 3.985 31.695 ( -2.820 -1.945 2.564) 4.279 32.026 ( -1.650 1.254 0.089) 2.074 33.456 ( 3.958 0.496 3.491) 5.301 33.597 ( 2.212 -5.440 3.262) 6.718 33.941 ( -0.461 -2.615 4.778) 5.466 34.163 ( -1.789 -0.580 4.441) 4.823 35.012 ( -6.847 0.403 -3.042) 7.503 35.487 ( 5.439 -1.809 -4.810) 7.483 35.857 ( 0.161 4.266 -1.008) 4.386 36.792 ( -3.733 1.565 -7.092) 8.165 ======================= Grid point 14 (10/59) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 8.682 -9.560 4.383) 13.637 1.709 ( 10.670 -19.648 0.676) 22.368 2.082 ( 4.739 -3.603 4.445) 7.429 2.268 ( 16.451 -23.650 -8.540) 30.048 2.634 ( 7.782 -7.983 -11.167) 15.780 2.980 ( 9.536 -17.455 -3.193) 20.145 3.215 ( 10.598 0.218 -10.911) 15.213 3.608 ( 5.960 -0.944 1.554) 6.232 4.017 ( -8.199 -8.738 4.140) 12.677 4.360 ( 4.236 -18.572 -4.201) 19.507 4.852 ( -9.056 -10.297 -5.588) 14.808 5.116 ( 0.746 -21.701 -14.959) 26.368 5.236 ( 4.789 -14.399 0.543) 15.184 5.835 ( -8.576 -9.209 -18.603) 22.459 6.088 ( 7.323 -9.326 0.312) 11.861 6.295 ( -0.796 2.079 -5.486) 5.920 6.554 ( -22.235 6.749 3.731) 23.534 7.251 ( 9.665 10.115 9.604) 16.970 7.379 ( -2.022 13.547 16.246) 21.249 8.099 ( 11.437 7.090 2.349) 13.660 8.602 ( 1.583 8.069 -15.032) 17.134 8.779 ( -3.087 -9.385 1.369) 9.974 9.279 ( -3.261 -9.152 -7.574) 12.319 9.645 ( 3.002 14.826 2.943) 15.411 9.999 ( -6.948 -4.534 -6.545) 10.567 10.292 ( -1.909 12.678 4.782) 13.683 10.495 ( 1.445 -1.678 12.301) 12.499 10.726 ( -6.250 12.707 10.719) 17.760 10.983 ( -4.639 4.289 6.229) 8.872 11.154 ( 5.434 9.609 -3.240) 11.505 11.272 ( 9.829 5.593 5.014) 12.371 11.633 ( -0.573 -5.068 -0.785) 5.160 12.017 ( -2.451 0.448 0.904) 2.650 12.111 ( 0.758 -6.288 3.234) 7.112 12.371 ( -6.930 -6.886 -1.037) 9.824 12.502 ( -0.022 -5.703 -4.587) 7.319 12.636 ( -0.042 -5.777 9.955) 11.510 13.012 ( 1.821 -1.715 2.983) 3.894 14.328 ( -3.845 4.779 -9.154) 11.019 14.496 ( -5.180 3.633 -4.127) 7.554 15.160 ( -0.480 3.737 -11.237) 11.851 16.360 ( -3.539 4.496 12.381) 13.639 16.574 ( 4.708 5.924 11.679) 13.916 17.205 ( -1.195 7.555 8.091) 11.134 19.185 ( 12.965 24.916 -25.602) 38.005 20.255 ( -11.059 -11.538 -13.951) 21.214 20.880 ( 4.924 -2.652 -6.560) 8.621 21.629 ( -2.018 -21.099 18.709) 28.271 22.955 ( 1.373 -1.715 -13.574) 13.751 23.325 ( -6.302 1.720 6.929) 9.523 23.400 ( 3.188 2.626 0.348) 4.145 23.561 ( 5.375 1.025 8.307) 9.947 23.860 ( 4.144 -9.027 -0.727) 9.959 24.288 ( -1.751 11.270 1.488) 11.501 24.424 ( 1.427 0.713 1.965) 2.531 24.653 ( -5.102 -7.069 1.199) 8.800 30.732 ( 0.029 -0.430 0.506) 0.665 30.789 ( -0.124 1.210 0.475) 1.306 30.933 ( 1.244 0.191 0.743) 1.462 31.077 ( 5.142 0.450 -0.893) 5.238 31.304 ( 1.559 -0.012 1.533) 2.186 31.523 ( -1.132 -0.976 -4.151) 4.412 31.684 ( -3.784 -3.263 0.711) 5.047 32.065 ( -1.663 2.803 0.863) 3.372 33.508 ( 2.875 -5.294 5.013) 7.837 33.595 ( 4.668 -1.050 5.753) 7.483 33.943 ( -2.492 -7.587 4.216) 9.030 34.228 ( 1.133 -5.350 9.584) 11.035 35.011 ( -4.139 7.442 -3.620) 9.254 35.375 ( -2.676 -0.718 -6.426) 6.998 35.898 ( 3.389 2.778 -0.826) 4.459 36.678 ( -3.395 6.932 -16.484) 18.202 ======================= Grid point 15 (11/59) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 9.356 -19.674 -5.226) 22.403 1.398 ( 2.865 -32.001 -4.789) 32.483 1.656 ( 6.573 -17.255 -15.410) 24.050 2.032 ( 9.740 -16.425 4.415) 19.600 2.296 ( 30.995 -24.890 -6.062) 40.211 2.601 ( 0.598 -17.132 -11.805) 20.814 3.166 ( 25.414 7.675 -4.626) 26.948 3.623 ( -0.614 -3.549 1.805) 4.029 3.777 ( -7.390 -26.159 -3.166) 27.366 4.228 ( 0.753 -1.801 6.134) 6.438 4.636 ( 4.413 -10.101 -1.873) 11.181 4.769 ( -3.780 -6.267 -1.869) 7.553 5.134 ( 4.565 -11.287 3.997) 12.815 5.389 ( 0.564 -4.835 -18.778) 19.399 5.743 ( 8.782 -19.481 -11.110) 24.084 6.081 ( 9.654 -7.539 -11.701) 16.940 6.942 ( -21.504 14.955 7.738) 27.312 7.563 ( 5.931 11.349 18.599) 22.581 7.775 ( -9.574 12.133 10.327) 18.588 8.259 ( 3.826 10.797 -4.267) 12.224 8.480 ( 6.319 6.308 -8.147) 12.087 8.690 ( -1.489 -11.526 3.712) 12.200 9.071 ( -4.178 -6.650 -5.022) 9.322 9.634 ( 3.661 -12.108 -10.055) 16.159 9.918 ( -6.257 9.084 -1.325) 11.110 10.594 ( -0.817 12.784 12.737) 18.065 10.751 ( -6.627 8.986 9.499) 14.659 10.972 ( -1.753 16.377 -4.376) 17.042 11.132 ( -6.979 6.790 1.271) 9.820 11.296 ( 2.153 8.911 4.615) 10.264 11.436 ( 3.494 0.315 8.546) 9.238 11.554 ( -1.027 -5.824 1.027) 6.002 11.985 ( -6.026 -6.098 0.745) 8.605 12.096 ( 5.540 0.517 0.166) 5.567 12.241 ( -4.708 -7.475 -2.626) 9.216 12.336 ( 5.794 -7.744 -4.317) 10.592 12.741 ( 2.708 -13.149 23.905) 27.417 13.027 ( 1.511 -2.135 2.590) 3.681 14.153 ( -6.213 11.057 -30.133) 32.693 14.509 ( -3.464 4.764 -2.146) 6.269 15.098 ( -0.356 1.523 -2.345) 2.819 16.565 ( 1.362 7.776 4.837) 9.259 16.811 ( -1.375 0.135 11.248) 11.333 17.524 ( -5.598 12.240 14.293) 19.632 19.200 ( 10.374 27.055 -19.716) 35.048 19.912 ( -19.363 -6.209 -12.156) 23.690 20.667 ( 10.747 -10.721 -7.855) 17.092 21.557 ( 7.514 -27.434 13.299) 31.400 22.781 ( -0.292 2.571 -7.812) 8.229 23.420 ( -1.317 2.852 1.664) 3.554 23.487 ( -4.882 5.303 3.162) 7.871 23.671 ( 5.878 -2.161 3.901) 7.378 23.776 ( 6.941 -3.376 3.836) 8.619 24.357 ( 2.051 -14.033 4.667) 14.930 24.464 ( -4.353 7.278 0.718) 8.511 24.597 ( -3.987 5.486 -7.205) 9.895 30.734 ( -0.555 0.106 0.163) 0.588 30.816 ( -0.220 1.066 0.695) 1.292 30.940 ( 0.336 -0.995 0.658) 1.239 31.076 ( 7.686 0.119 0.331) 7.694 31.316 ( 0.031 -4.557 4.259) 6.238 31.481 ( 0.897 4.123 -3.536) 5.505 31.639 ( -5.036 -3.929 0.322) 6.396 32.115 ( -1.577 2.580 0.621) 3.087 33.477 ( 2.556 -5.339 2.037) 6.260 33.732 ( 6.379 1.061 9.048) 11.121 33.878 ( -2.550 -9.292 3.617) 10.292 34.350 ( 4.466 -10.731 25.498) 28.023 35.102 ( -3.010 11.156 -1.816) 11.697 35.290 ( -8.891 0.929 -5.013) 10.249 35.896 ( 4.433 -0.768 -1.187) 4.653 36.423 ( -3.606 11.141 -36.850) 38.666 ======================= Grid point 16 (12/59) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 21.864 -21.864 0.000) 30.920 0.772 ( 28.424 -28.424 0.000) 40.197 1.508 ( -2.820 2.820 -0.000) 3.988 1.532 ( 54.091 -54.091 0.000) 76.496 2.073 ( 0.882 -0.882 0.000) 1.247 2.305 ( 10.521 -10.521 0.000) 14.879 3.149 ( 11.314 -11.314 0.000) 16.001 3.431 ( 3.682 -3.682 0.000) 5.207 3.659 ( 0.548 -0.548 0.000) 0.775 4.265 ( -0.988 0.988 -0.000) 1.398 4.637 ( 4.993 -4.993 0.000) 7.061 4.661 ( 7.330 -7.330 0.000) 10.367 5.024 ( -2.285 2.285 -0.000) 3.231 5.274 ( 1.200 -1.200 0.000) 1.697 5.396 ( 10.688 -10.688 0.000) 15.115 5.833 ( 10.635 -10.635 0.000) 15.040 7.111 ( -4.555 4.555 -0.000) 6.442 8.008 ( -12.242 12.242 -0.000) 17.313 8.050 ( -13.237 13.237 -0.000) 18.720 8.191 ( -8.031 8.031 -0.000) 11.357 8.501 ( 6.825 -6.825 0.000) 9.652 8.578 ( 6.090 -6.090 0.000) 8.613 8.982 ( -0.773 0.773 -0.000) 1.093 9.341 ( 15.070 -15.070 0.000) 21.312 10.016 ( -6.524 6.524 -0.000) 9.226 10.930 ( -5.937 5.937 -0.000) 8.396 10.963 ( -12.064 12.064 -0.000) 17.061 11.048 ( -11.197 11.197 -0.000) 15.835 11.223 ( -5.286 5.286 -0.000) 7.476 11.379 ( 1.780 -1.780 0.000) 2.517 11.492 ( -1.577 1.577 -0.000) 2.231 11.553 ( 3.482 -3.482 0.000) 4.925 11.930 ( -0.997 0.997 -0.000) 1.410 12.116 ( 3.656 -3.656 0.000) 5.171 12.119 ( 1.920 -1.920 0.000) 2.715 12.193 ( 7.079 -7.079 0.000) 10.011 12.979 ( -0.514 0.514 -0.000) 0.727 13.122 ( 1.183 -1.183 0.000) 1.673 13.728 ( 1.845 -1.845 0.000) 2.609 14.548 ( -3.195 3.195 -0.000) 4.518 15.102 ( -0.478 0.478 -0.000) 0.677 16.688 ( -2.709 2.709 -0.000) 3.831 16.918 ( -1.198 1.198 -0.000) 1.694 17.819 ( -8.496 8.496 -0.000) 12.015 19.294 ( -10.089 10.089 -0.000) 14.268 19.853 ( -12.848 12.848 -0.000) 18.170 20.403 ( 16.221 -16.221 0.000) 22.939 21.306 ( 19.884 -19.884 0.000) 28.120 22.778 ( -2.554 2.554 -0.000) 3.612 23.476 ( -3.718 3.718 -0.000) 5.257 23.585 ( -4.839 4.839 -0.000) 6.843 23.636 ( 3.674 -3.674 0.000) 5.196 23.845 ( 2.291 -2.291 0.000) 3.241 24.187 ( 10.299 -10.299 0.000) 14.565 24.512 ( -3.384 3.384 -0.000) 4.785 24.608 ( -3.953 3.953 -0.000) 5.591 30.741 ( -0.550 0.550 -0.000) 0.778 30.832 ( -0.493 0.493 -0.000) 0.697 30.932 ( 0.215 -0.215 0.000) 0.305 31.062 ( 4.072 -4.072 0.000) 5.759 31.326 ( 0.418 -0.418 0.000) 0.591 31.511 ( -1.222 1.222 -0.000) 1.729 31.617 ( -1.708 1.708 -0.000) 2.416 32.148 ( -1.436 1.436 -0.000) 2.030 33.437 ( 2.787 -2.787 0.000) 3.941 33.795 ( 0.977 -0.977 0.000) 1.382 33.831 ( 3.657 -3.657 0.000) 5.172 34.882 ( -9.462 9.462 -0.000) 13.381 35.184 ( -2.565 2.565 -0.000) 3.628 35.232 ( -7.210 7.210 -0.000) 10.196 35.851 ( 9.754 -9.754 0.000) 13.795 35.854 ( 3.929 -3.929 0.000) 5.556 ======================= Grid point 19 (13/59) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -1.490 -1.490 6.103) 6.457 1.587 ( 12.823 12.823 3.938) 18.558 2.329 ( 7.382 7.382 6.728) 12.420 2.924 ( 7.758 7.758 -4.529) 11.869 2.946 ( 6.236 6.236 8.424) 12.196 3.046 ( 1.945 1.945 21.384) 21.560 3.516 ( 4.307 4.307 0.758) 6.138 3.620 ( 2.189 2.189 10.933) 11.363 3.871 ( 8.835 8.835 7.083) 14.362 4.477 ( 0.520 0.520 8.576) 8.608 4.610 ( 10.563 10.563 -3.535) 15.350 5.405 ( -14.709 -14.709 5.654) 21.556 5.640 ( 14.353 14.353 19.998) 28.494 5.836 ( -8.639 -8.639 7.001) 14.082 6.137 ( -11.307 -11.307 0.813) 16.012 6.436 ( 2.283 2.283 -2.520) 4.096 6.623 ( -6.172 -6.172 4.453) 9.798 6.810 ( -12.128 -12.128 -9.400) 19.558 7.298 ( -6.295 -6.295 -1.873) 9.097 8.243 ( 14.874 14.874 1.810) 21.112 8.408 ( 8.985 8.985 -11.553) 17.174 9.131 ( 6.607 6.607 1.302) 9.434 9.403 ( 0.998 0.998 7.180) 7.317 9.741 ( -2.877 -2.877 -0.206) 4.074 9.844 ( -1.035 -1.035 -18.120) 18.179 10.021 ( -6.820 -6.820 -1.351) 9.739 10.204 ( -3.935 -3.935 -7.017) 8.956 10.596 ( -6.037 -6.037 1.543) 8.676 10.651 ( 4.104 4.104 -4.150) 7.135 11.210 ( 3.452 3.452 -5.556) 7.396 11.577 ( -1.964 -1.964 -1.131) 2.999 11.583 ( 2.298 2.298 6.104) 6.915 11.705 ( 8.283 8.283 -4.774) 12.650 12.217 ( -2.970 -2.970 4.001) 5.801 12.275 ( 0.069 0.069 4.403) 4.404 12.562 ( -2.899 -2.899 3.546) 5.421 12.660 ( -5.627 -5.627 2.354) 8.298 12.972 ( 3.368 3.368 0.022) 4.764 14.368 ( -1.075 -1.075 -1.179) 1.924 14.588 ( -9.595 -9.595 3.309) 13.967 15.694 ( -5.335 -5.335 -25.068) 26.179 15.718 ( -4.287 -4.287 20.045) 20.942 16.460 ( 3.040 3.040 -4.664) 6.344 16.965 ( 7.649 7.649 -8.485) 13.747 19.655 ( 7.246 7.246 -25.270) 27.269 20.503 ( -0.638 -0.638 20.385) 20.405 20.963 ( 1.535 1.535 -6.789) 7.128 21.397 ( -3.267 -3.267 16.142) 16.791 23.106 ( -1.995 -1.995 -2.587) 3.828 23.273 ( -3.220 -3.220 1.755) 4.880 23.395 ( 2.659 2.659 3.364) 5.045 23.458 ( 0.200 0.200 -1.082) 1.118 23.892 ( 7.979 7.979 2.609) 11.581 24.101 ( 7.749 7.749 -8.841) 14.081 24.303 ( -4.870 -4.870 -2.252) 7.246 24.854 ( -11.152 -11.152 10.109) 18.733 30.724 ( 0.307 0.307 -0.012) 0.434 30.797 ( -1.122 -1.122 0.241) 1.606 30.910 ( 1.567 1.567 -1.194) 2.517 31.076 ( 4.459 4.459 -2.579) 6.813 31.196 ( 6.911 6.911 -3.506) 10.384 31.632 ( -2.535 -2.535 3.516) 5.022 31.680 ( -1.598 -1.598 1.918) 2.964 32.030 ( -1.872 -1.872 -1.602) 3.094 33.420 ( 3.590 3.590 0.336) 5.087 33.653 ( -1.002 -1.002 5.913) 6.081 33.888 ( 0.959 0.959 3.695) 3.936 34.056 ( 1.103 1.103 0.835) 1.769 35.067 ( -8.741 -8.741 -1.284) 12.428 35.589 ( 4.450 4.450 5.873) 8.608 35.814 ( 1.092 1.092 -8.149) 8.294 36.867 ( -5.592 -5.592 -2.937) 8.435 ======================= Grid point 20 (14/59) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 8.315 -4.834 5.564) 11.111 1.805 ( 7.756 10.810 2.786) 13.593 2.492 ( 11.199 0.870 4.806) 12.217 2.756 ( 6.300 -7.218 -8.737) 12.966 3.036 ( 20.989 -2.771 6.523) 22.154 3.336 ( 3.551 8.243 -2.529) 9.325 3.469 ( 11.476 -5.986 -0.684) 12.962 3.892 ( 16.590 -3.819 10.519) 20.012 4.238 ( -11.877 12.739 16.011) 23.658 4.328 ( -4.025 -11.339 -4.455) 12.831 4.758 ( -4.032 14.962 -2.677) 15.725 5.409 ( -16.282 -10.860 9.778) 21.878 5.725 ( -21.953 -14.331 -7.551) 27.282 5.854 ( -2.823 -8.219 9.967) 13.224 6.044 ( -5.137 -14.753 -4.455) 16.244 6.308 ( -5.159 -0.664 -5.962) 7.912 6.501 ( -5.447 11.434 8.329) 15.159 6.926 ( 3.589 -4.054 11.513) 12.722 7.167 ( -7.190 -5.555 0.632) 9.107 8.243 ( 21.067 3.036 -8.908) 23.073 8.525 ( 4.876 18.418 -9.731) 21.394 9.057 ( 11.747 -1.407 -14.488) 18.705 9.506 ( 2.910 -4.799 -2.412) 6.109 9.556 ( 1.506 3.102 -3.961) 5.252 9.787 ( -10.092 10.588 -1.984) 14.761 10.044 ( -0.921 -4.369 8.015) 9.175 10.186 ( -1.376 4.033 8.387) 9.407 10.530 ( -5.154 -8.974 5.117) 11.545 10.725 ( -1.663 8.442 0.191) 8.606 11.152 ( 7.212 3.749 -7.049) 10.759 11.441 ( 6.491 -6.164 -4.306) 9.933 11.701 ( -1.234 0.516 2.633) 2.953 11.810 ( 2.685 9.839 0.228) 10.201 12.246 ( -0.157 -4.535 5.904) 7.447 12.367 ( -3.608 -0.067 5.414) 6.507 12.554 ( -5.643 -5.588 4.388) 9.073 12.593 ( -8.559 -4.946 0.385) 9.893 13.026 ( 4.146 2.124 1.461) 4.882 14.345 ( -1.526 -2.376 0.290) 2.838 14.465 ( -11.312 -7.042 -3.711) 13.832 15.319 ( -0.618 0.202 -18.582) 18.594 15.990 ( -3.889 -2.187 21.382) 21.843 16.465 ( 7.158 4.208 -0.554) 8.322 16.980 ( 5.268 9.440 -5.131) 11.966 19.349 ( 16.531 12.214 -30.139) 36.481 20.701 ( 2.013 -5.964 -5.451) 8.327 20.814 ( -5.627 1.630 -0.163) 5.860 21.594 ( -9.633 -6.812 18.791) 22.188 23.095 ( -3.097 0.329 2.059) 3.733 23.265 ( 1.326 -5.544 2.976) 6.431 23.432 ( -1.504 0.729 -0.348) 1.707 23.466 ( 4.253 1.996 0.989) 4.801 24.015 ( 8.581 4.783 -0.005) 9.824 24.137 ( 1.688 11.490 -3.087) 12.016 24.208 ( -0.718 -2.696 -1.957) 3.407 24.836 ( -10.053 -14.782 10.689) 20.829 30.735 ( 1.005 0.822 0.497) 1.390 30.781 ( -0.658 -1.486 0.167) 1.634 30.919 ( 1.388 1.721 -0.532) 2.274 31.098 ( 5.207 4.606 -2.544) 7.403 31.244 ( 5.478 7.236 -3.051) 9.575 31.626 ( -2.784 -4.320 0.826) 5.205 31.673 ( -4.049 -2.352 1.437) 4.898 31.994 ( -1.876 -0.454 -0.660) 2.040 33.498 ( 5.194 3.190 3.829) 7.198 33.703 ( 1.023 -4.856 5.220) 7.203 33.954 ( -1.289 -1.291 5.231) 5.541 34.125 ( -1.718 1.169 6.105) 6.449 34.937 ( -7.919 -4.927 -2.787) 9.735 35.607 ( 4.797 -3.831 -10.121) 11.837 35.776 ( 1.438 8.258 0.556) 8.400 36.742 ( -4.683 -2.841 -5.811) 7.986 ======================= Grid point 21 (15/59) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 8.529 -4.635 -1.492) 9.821 1.944 ( 9.279 5.880 -0.792) 11.013 2.366 ( 1.717 -22.906 1.283) 23.006 2.610 ( 4.396 -2.064 -9.245) 10.443 2.942 ( 20.232 -16.878 -0.937) 26.365 3.307 ( 12.720 4.059 -8.567) 15.864 3.433 ( 19.903 -1.002 4.500) 20.430 3.885 ( 17.768 -16.999 7.156) 25.610 4.031 ( -7.045 -8.996 0.541) 11.440 4.554 ( 5.850 -2.644 1.663) 6.632 4.810 ( -12.383 -7.907 -7.515) 16.503 5.299 ( -13.926 -3.326 2.998) 14.628 5.481 ( -10.616 -28.680 -10.752) 32.417 5.693 ( -26.166 11.384 6.568) 29.282 5.877 ( -7.045 -5.838 -9.305) 13.049 6.289 ( 9.034 -1.135 6.141) 10.983 6.746 ( 7.741 -21.340 -5.875) 23.448 6.993 ( -10.678 15.830 22.449) 29.471 7.320 ( 0.966 7.556 10.371) 12.868 8.193 ( 16.054 7.137 -8.251) 19.410 8.499 ( 4.391 14.020 -18.487) 23.614 8.763 ( -4.130 -1.318 -15.030) 15.643 9.377 ( -2.841 -10.246 -4.798) 11.665 9.602 ( 7.408 4.077 5.563) 10.122 9.969 ( -1.358 3.217 0.620) 3.546 10.108 ( -0.124 5.141 7.264) 8.900 10.443 ( -6.430 11.122 5.491) 13.971 10.555 ( -3.752 -3.521 12.620) 13.629 10.861 ( -0.924 7.907 2.028) 8.215 11.111 ( 6.754 7.351 -8.127) 12.873 11.366 ( 8.664 1.783 0.692) 8.872 11.687 ( -1.521 -5.374 0.794) 5.641 11.928 ( -3.122 3.949 1.689) 5.310 12.236 ( 1.581 -7.185 2.194) 7.677 12.366 ( -4.446 -4.199 1.207) 6.234 12.505 ( -5.858 -1.273 -3.216) 6.803 12.665 ( -6.135 -5.479 14.813) 16.943 13.066 ( 3.383 -0.394 2.190) 4.050 14.227 ( -6.654 -0.716 -12.755) 14.404 14.386 ( -5.378 0.859 -1.091) 5.554 15.134 ( 1.111 1.320 -7.998) 8.182 16.281 ( -3.456 -0.007 17.416) 17.756 16.575 ( 7.222 6.179 6.163) 11.328 17.066 ( 0.137 10.211 -0.804) 10.243 19.119 ( 20.910 20.776 -28.521) 41.016 20.310 ( -12.107 -18.530 -15.355) 26.939 20.878 ( 0.362 6.038 -5.084) 7.901 21.793 ( -5.570 -11.484 23.426) 26.677 23.072 ( 5.295 -6.090 -7.637) 11.111 23.208 ( -5.253 -0.587 3.808) 6.515 23.474 ( 6.398 0.217 0.681) 6.437 23.555 ( -1.267 4.972 7.047) 8.717 24.013 ( 3.515 -3.898 -1.529) 5.466 24.165 ( 2.008 4.730 -0.511) 5.164 24.313 ( 1.230 11.932 -0.261) 11.998 24.770 ( -7.670 -16.650 8.435) 20.179 30.749 ( 0.778 -0.948 0.534) 1.338 30.773 ( -0.241 0.551 0.468) 0.762 30.940 ( 1.214 1.472 0.332) 1.936 31.125 ( 6.697 4.450 -1.897) 8.262 31.298 ( 4.573 5.983 -1.646) 7.709 31.546 ( -2.649 -5.716 -1.629) 6.507 31.652 ( -6.495 -3.028 0.116) 7.167 32.003 ( -2.207 1.793 0.459) 2.881 33.614 ( 6.170 0.036 6.732) 9.132 33.693 ( 3.565 -4.351 4.187) 7.012 33.995 ( -3.988 -6.065 6.130) 9.501 34.261 ( -0.242 -0.005 10.234) 10.236 34.870 ( -6.364 1.910 -2.823) 7.219 35.356 ( -3.491 -2.416 -15.035) 15.622 35.894 ( 5.745 6.467 0.426) 8.661 36.603 ( -2.978 -0.995 -9.836) 10.325 ======================= Grid point 22 (16/59) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 4.924 -6.804 -9.606) 12.759 1.892 ( 14.506 -13.417 -1.554) 19.821 2.032 ( 2.409 -19.556 -9.425) 21.842 2.239 ( -0.321 -20.320 -3.997) 20.712 2.782 ( 14.937 -11.185 -0.915) 18.683 3.205 ( 32.162 -6.734 -1.070) 32.876 3.497 ( 23.248 -7.725 6.260) 25.285 3.720 ( 4.656 -11.920 2.588) 13.056 3.997 ( 3.249 -9.957 2.648) 10.803 4.357 ( 2.053 -14.480 -0.684) 14.641 4.659 ( -4.401 1.773 -5.975) 7.629 4.872 ( -8.120 -21.890 -12.102) 26.298 5.317 ( -1.354 -5.967 4.593) 7.651 5.533 ( 2.900 -12.894 -12.022) 17.866 6.196 ( -23.146 23.492 7.832) 33.896 6.264 ( 17.413 -17.223 -2.352) 24.605 6.355 ( 2.633 -9.349 -3.081) 10.190 7.461 ( -4.016 10.288 13.441) 17.396 7.592 ( -2.431 4.339 15.129) 15.925 8.143 ( 0.747 9.836 -16.573) 19.286 8.427 ( 2.346 13.399 -8.509) 16.045 8.705 ( -2.101 6.456 -1.129) 6.883 9.143 ( -6.495 -14.200 -2.944) 15.890 9.724 ( 2.823 2.797 2.115) 4.502 9.819 ( -0.363 -8.900 -6.071) 10.780 10.406 ( -1.174 12.153 10.654) 16.205 10.655 ( -3.433 12.383 1.913) 12.991 10.727 ( -3.461 1.612 6.019) 7.128 10.968 ( -4.240 4.972 0.680) 6.570 11.165 ( 6.262 16.483 -4.242) 18.135 11.474 ( 1.893 0.203 6.423) 6.699 11.605 ( -1.864 -5.106 0.377) 5.449 11.944 ( -7.741 -3.384 -0.385) 8.458 12.150 ( -0.045 -2.901 -2.088) 3.574 12.335 ( 3.896 -5.602 2.473) 7.258 12.441 ( -0.529 -1.678 -2.847) 3.347 12.827 ( -6.009 -5.419 16.797) 18.645 13.086 ( 2.510 -1.846 2.884) 4.246 13.995 ( -3.757 4.225 -20.914) 21.665 14.400 ( -4.126 2.670 -0.496) 4.940 15.085 ( 0.493 0.651 -1.215) 1.464 16.494 ( 0.057 3.537 7.965) 8.715 16.775 ( 0.245 3.233 8.508) 9.105 17.252 ( -6.947 13.141 4.539) 15.542 19.080 ( 23.416 26.063 -18.447) 39.597 19.813 ( -22.084 -20.313 -12.669) 32.570 20.831 ( 3.691 0.172 -5.838) 6.909 21.938 ( 2.166 -16.121 17.661) 24.011 22.832 ( 6.467 -5.485 -8.674) 12.131 23.304 ( -7.060 4.379 3.362) 8.963 23.476 ( 6.304 -0.423 0.034) 6.318 23.728 ( 1.323 3.133 6.028) 6.921 23.920 ( 4.720 -5.635 0.123) 7.352 24.262 ( -3.305 8.948 -0.399) 9.547 24.439 ( 0.915 7.457 -0.840) 7.560 24.636 ( -3.020 -16.462 3.825) 17.168 30.737 ( 0.135 -1.006 0.117) 1.022 30.798 ( -0.199 1.026 0.733) 1.277 30.960 ( 0.931 0.192 0.447) 1.051 31.164 ( 8.507 3.396 -0.182) 9.161 31.352 ( 2.092 1.231 1.201) 2.708 31.452 ( -0.869 -0.779 -2.969) 3.191 31.595 ( -8.114 -3.768 -1.189) 9.025 32.046 ( -2.586 2.930 0.588) 3.953 33.608 ( 4.038 -6.681 2.272) 8.130 33.796 ( 6.511 2.902 4.599) 8.483 33.991 ( -1.299 -10.305 9.477) 14.060 34.423 ( 0.094 0.228 11.965) 11.967 34.909 ( -6.010 7.434 -0.767) 9.591 35.132 ( -10.339 2.062 -13.154) 16.858 35.954 ( 6.079 2.727 -0.672) 6.696 36.392 ( 1.509 -3.166 -14.946) 15.352 ======================= Grid point 23 (17/59) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 8.812 -8.812 0.000) 12.462 1.519 ( 24.444 -24.444 0.000) 34.568 1.723 ( 16.666 -16.666 0.000) 23.570 2.100 ( 1.415 -1.415 0.000) 2.002 2.584 ( 11.715 -11.715 0.000) 16.567 2.878 ( 42.432 -42.432 0.000) 60.008 3.520 ( 2.512 -2.512 0.000) 3.552 3.601 ( 17.334 -17.334 0.000) 24.514 3.727 ( 8.303 -8.303 0.000) 11.742 4.287 ( 2.627 -2.627 0.000) 3.716 4.652 ( -5.015 5.015 -0.000) 7.092 4.674 ( -1.563 1.563 -0.000) 2.210 5.223 ( 13.210 -13.210 0.000) 18.682 5.325 ( 1.924 -1.924 0.000) 2.721 5.873 ( 22.715 -22.715 0.000) 32.123 6.154 ( 12.334 -12.334 0.000) 17.443 6.681 ( -26.092 26.092 -0.000) 36.900 7.701 ( -9.199 9.199 -0.000) 13.009 7.834 ( -2.236 2.236 -0.000) 3.162 8.020 ( -6.726 6.726 -0.000) 9.511 8.584 ( -8.092 8.092 -0.000) 11.444 8.721 ( 7.121 -7.121 0.000) 10.070 8.975 ( 1.362 -1.362 0.000) 1.926 9.616 ( 6.579 -6.579 0.000) 9.304 9.821 ( -5.906 5.906 -0.000) 8.352 10.725 ( -9.259 9.259 -0.000) 13.094 10.742 ( -9.767 9.767 -0.000) 13.812 10.776 ( -0.492 0.492 -0.000) 0.696 11.054 ( -6.923 6.923 -0.000) 9.791 11.363 ( -7.336 7.336 -0.000) 10.375 11.424 ( 1.683 -1.683 0.000) 2.380 11.633 ( 2.007 -2.007 0.000) 2.838 11.890 ( -1.622 1.622 -0.000) 2.294 12.118 ( -0.087 0.087 -0.000) 0.123 12.266 ( 6.833 -6.833 0.000) 9.664 12.380 ( 3.946 -3.946 0.000) 5.581 12.969 ( -1.293 1.293 -0.000) 1.828 13.123 ( -0.178 0.178 -0.000) 0.252 13.779 ( 1.415 -1.415 0.000) 2.001 14.442 ( -4.075 4.075 -0.000) 5.763 15.089 ( -0.407 0.407 -0.000) 0.576 16.606 ( -2.742 2.742 -0.000) 3.878 16.874 ( -1.862 1.862 -0.000) 2.633 17.499 ( -13.633 13.633 -0.000) 19.281 19.172 ( 0.471 -0.471 0.000) 0.667 19.557 ( -8.204 8.204 -0.000) 11.603 20.731 ( 7.203 -7.203 0.000) 10.187 21.837 ( 16.944 -16.944 0.000) 23.963 22.733 ( 0.566 -0.566 0.000) 0.801 23.401 ( -4.987 4.987 -0.000) 7.053 23.468 ( 0.168 -0.168 0.000) 0.237 23.754 ( 4.061 -4.061 0.000) 5.743 23.904 ( 1.722 -1.722 0.000) 2.435 24.368 ( -6.777 6.777 -0.000) 9.585 24.469 ( 9.659 -9.659 0.000) 13.659 24.500 ( -3.323 3.323 -0.000) 4.699 30.731 ( 0.016 -0.016 0.000) 0.023 30.816 ( -0.666 0.666 -0.000) 0.941 30.956 ( 1.049 -1.049 0.000) 1.484 31.174 ( 3.898 -3.898 0.000) 5.512 31.342 ( 0.715 -0.715 0.000) 1.012 31.474 ( -1.301 1.301 -0.000) 1.840 31.552 ( -2.932 2.932 -0.000) 4.146 32.090 ( -2.675 2.675 -0.000) 3.782 33.545 ( 4.954 -4.954 0.000) 7.007 33.828 ( 1.289 -1.289 0.000) 1.823 33.972 ( 6.537 -6.537 0.000) 9.244 34.645 ( -7.397 7.397 -0.000) 10.461 35.014 ( -8.198 8.198 -0.000) 11.593 35.055 ( -6.540 6.540 -0.000) 9.249 35.951 ( 2.947 -2.947 0.000) 4.167 36.126 ( 9.534 -9.534 0.000) 13.483 ======================= Grid point 28 (18/59) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 2.409 2.409 -5.385) 6.372 1.945 ( 6.619 6.619 2.669) 9.734 2.566 ( -9.531 -9.531 -8.901) 16.153 2.591 ( 2.735 2.735 -6.457) 7.527 3.339 ( 9.366 9.366 4.347) 13.940 3.343 ( 9.325 9.325 -8.042) 15.446 3.588 ( 9.036 9.036 -1.588) 12.877 3.971 ( -13.377 -13.377 -3.786) 19.293 4.425 ( 5.060 5.060 11.007) 13.129 4.455 ( 4.732 4.732 22.370) 23.350 4.728 ( -0.609 -0.609 -3.453) 3.559 5.199 ( -17.176 -17.176 -8.275) 25.662 5.325 ( -17.223 -17.223 6.463) 25.200 5.670 ( -20.029 -20.029 -14.511) 31.826 5.840 ( -2.154 -2.154 -7.356) 7.962 6.514 ( 1.436 1.436 12.463) 12.628 6.652 ( 1.836 1.836 24.229) 24.368 7.076 ( -6.329 -6.329 4.414) 9.980 7.160 ( 2.075 2.075 7.578) 8.126 8.328 ( 4.711 4.711 -22.918) 23.867 8.341 ( 18.038 18.038 -9.081) 27.078 8.780 ( -0.985 -0.985 -27.798) 27.833 9.424 ( -8.035 -8.035 -4.755) 12.318 9.708 ( 0.098 0.098 3.694) 3.696 9.779 ( 13.607 13.607 12.224) 22.798 10.208 ( -0.276 -0.276 9.016) 9.024 10.292 ( 2.539 2.539 4.540) 5.788 10.528 ( -6.978 -6.978 5.759) 11.426 10.787 ( 4.975 4.975 4.526) 8.365 11.111 ( 6.288 6.288 -8.810) 12.518 11.420 ( 4.314 4.314 -4.385) 7.513 11.730 ( -5.561 -5.561 3.876) 8.768 11.864 ( 2.214 2.214 2.043) 3.739 12.315 ( -3.466 -3.466 -3.077) 5.787 12.355 ( -0.420 -0.420 4.474) 4.513 12.455 ( -5.143 -5.143 -0.834) 7.321 12.651 ( -7.578 -7.578 16.239) 19.457 13.095 ( 2.307 2.307 1.628) 3.646 14.182 ( -5.755 -5.755 -14.673) 16.779 14.343 ( -2.159 -2.159 1.431) 3.372 15.136 ( 1.069 1.069 -7.230) 7.387 16.260 ( -2.518 -2.518 19.164) 19.492 16.587 ( 6.405 6.405 4.285) 10.020 16.986 ( 6.714 6.714 -4.592) 10.547 19.130 ( 21.103 21.103 -30.057) 42.357 20.371 ( -17.909 -17.909 -16.646) 30.308 20.816 ( 5.088 5.088 -3.441) 7.976 21.826 ( -7.344 -7.344 24.365) 26.487 23.109 ( -0.394 -0.394 2.335) 2.400 23.297 ( -2.308 -2.308 -7.575) 8.248 23.413 ( -0.053 -0.053 9.871) 9.871 23.538 ( 3.924 3.924 0.393) 5.563 24.071 ( 5.111 5.111 -4.317) 8.419 24.151 ( -1.594 -1.594 -0.592) 2.330 24.232 ( 6.823 6.823 3.295) 10.196 24.835 ( -12.398 -12.398 9.070) 19.741 30.760 ( 0.915 0.915 0.919) 1.588 30.773 ( -0.941 -0.941 0.103) 1.335 30.934 ( 1.418 1.418 0.035) 2.005 31.140 ( 6.699 6.699 -2.410) 9.775 31.287 ( 6.863 6.863 -2.575) 10.041 31.585 ( -5.707 -5.707 0.205) 8.073 31.611 ( -4.759 -4.759 -0.585) 6.755 31.973 ( -0.593 -0.593 0.202) 0.863 33.656 ( 5.603 5.603 6.631) 10.332 33.762 ( -2.408 -2.408 3.568) 4.932 34.002 ( -4.206 -4.206 6.847) 9.070 34.255 ( 0.180 0.180 11.310) 11.313 34.811 ( -3.680 -3.680 -2.796) 5.908 35.347 ( -3.674 -3.674 -19.993) 20.657 35.888 ( 7.089 7.089 1.904) 10.204 36.594 ( -2.957 -2.957 -6.616) 7.827 ======================= Grid point 30 (19/59) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 2.122 -2.783 -12.480) 12.962 2.048 ( 7.790 6.054 -0.597) 9.884 2.270 ( -5.386 -18.034 -3.209) 19.093 2.411 ( -6.296 -8.696 -10.675) 15.140 3.269 ( 20.136 -12.453 1.271) 23.709 3.433 ( 14.436 9.647 -3.363) 17.685 3.737 ( 7.225 -2.075 1.238) 7.618 3.859 ( 0.912 5.943 2.466) 6.499 4.405 ( 21.934 -12.975 5.877) 26.154 4.535 ( -5.163 -11.829 0.333) 12.911 4.751 ( 9.697 -14.289 2.772) 17.490 5.036 ( -14.085 -19.055 -6.679) 24.619 5.254 ( -12.644 1.295 0.939) 12.745 5.397 ( -29.096 18.370 4.138) 34.658 5.652 ( -3.511 -3.299 -10.183) 11.265 6.574 ( 10.318 -9.607 7.458) 15.949 6.884 ( 18.715 -21.873 0.442) 28.791 7.224 ( -8.108 10.891 27.231) 30.429 7.394 ( -13.023 11.823 8.873) 19.700 8.031 ( -0.110 5.116 -21.218) 21.826 8.311 ( -1.382 0.980 -26.781) 26.835 8.562 ( 13.061 20.933 -2.020) 24.756 9.208 ( -12.377 -13.782 -3.188) 18.797 9.744 ( 2.316 -1.021 2.646) 3.662 10.081 ( 12.991 -5.017 2.278) 14.111 10.279 ( 2.321 2.448 11.148) 11.647 10.411 ( -4.852 7.753 1.735) 9.310 10.593 ( -10.933 6.245 3.457) 13.056 10.926 ( 5.791 6.288 2.042) 8.789 11.084 ( 6.621 7.680 -6.633) 12.116 11.487 ( 6.453 5.828 2.580) 9.070 11.640 ( -9.379 -10.894 1.153) 14.421 11.892 ( -5.495 -2.984 1.061) 6.343 12.212 ( 2.266 -4.731 -2.443) 5.787 12.338 ( -3.639 5.234 -3.723) 7.382 12.488 ( 2.218 -3.679 5.392) 6.894 12.784 ( -9.316 -5.795 13.048) 17.048 13.135 ( 2.225 -0.034 1.539) 2.706 13.917 ( -2.033 1.236 -15.118) 15.304 14.340 ( -2.577 -0.560 0.680) 2.724 15.088 ( 0.718 0.427 -1.447) 1.671 16.473 ( -0.667 -0.570 11.064) 11.098 16.745 ( 2.708 3.806 5.863) 7.497 17.037 ( -1.094 8.362 -1.712) 8.605 19.077 ( 27.529 26.834 -18.411) 42.625 19.827 ( -24.451 -26.322 -12.987) 38.202 20.822 ( 2.032 4.131 -3.829) 5.988 22.063 ( -3.216 -6.089 17.181) 18.510 23.055 ( 7.823 -6.822 -6.966) 12.500 23.190 ( -3.837 -0.216 2.209) 4.432 23.562 ( 4.942 2.194 0.473) 5.428 23.618 ( -3.812 5.672 5.984) 9.084 24.041 ( 3.996 -3.100 -1.523) 5.282 24.142 ( -2.003 4.191 -1.715) 4.952 24.376 ( 3.617 5.700 2.646) 7.251 24.774 ( -6.200 -11.731 4.734) 14.088 30.758 ( 0.184 -1.216 0.044) 1.231 30.785 ( 0.180 0.701 0.758) 1.048 30.955 ( 0.232 1.129 0.222) 1.174 31.210 ( 8.738 7.109 -0.873) 11.298 31.350 ( 6.069 6.496 -1.182) 8.968 31.477 ( -4.826 -7.500 -1.078) 8.984 31.540 ( -8.014 -4.784 -0.826) 9.370 31.984 ( -1.549 1.291 0.469) 2.071 33.742 ( 2.875 -4.938 2.118) 6.094 33.817 ( 2.989 3.890 2.639) 5.570 34.086 ( -1.328 -5.134 13.750) 14.737 34.422 ( 0.749 0.030 8.776) 8.808 34.767 ( -3.794 2.364 -1.504) 4.717 34.989 ( -7.859 -0.954 -20.226) 21.721 35.984 ( 5.261 4.154 0.426) 6.717 36.457 ( -0.063 -3.252 -6.164) 6.970 ======================= Grid point 31 (20/59) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 3.772 -3.772 0.000) 5.334 2.012 ( 12.835 -12.835 0.000) 18.152 2.123 ( 0.178 -0.178 0.000) 0.252 2.146 ( 9.393 -9.393 0.000) 13.283 3.044 ( 21.022 -21.022 0.000) 29.729 3.562 ( 0.374 -0.374 0.000) 0.529 3.588 ( 7.409 -7.409 0.000) 10.477 3.894 ( 12.075 -12.075 0.000) 17.076 4.323 ( 24.218 -24.218 0.000) 34.250 4.409 ( 5.640 -5.640 0.000) 7.976 4.599 ( 4.436 -4.436 0.000) 6.273 4.635 ( 1.500 -1.500 0.000) 2.122 5.328 ( -2.574 2.574 -0.000) 3.640 5.503 ( 4.761 -4.761 0.000) 6.732 5.850 ( -32.301 32.301 -0.000) 45.680 6.481 ( 11.766 -11.766 0.000) 16.640 6.544 ( 24.962 -24.962 0.000) 35.302 7.562 ( -1.393 1.393 -0.000) 1.970 7.695 ( -12.677 12.677 -0.000) 17.927 7.866 ( -1.925 1.925 -0.000) 2.722 8.187 ( -17.111 17.111 -0.000) 24.199 8.771 ( -2.423 2.423 -0.000) 3.427 9.027 ( 1.379 -1.379 0.000) 1.950 9.753 ( 0.409 -0.409 0.000) 0.578 9.894 ( 14.905 -14.905 0.000) 21.078 10.480 ( -7.125 7.125 -0.000) 10.077 10.521 ( -6.983 6.983 -0.000) 9.876 10.737 ( -8.384 8.384 -0.000) 11.857 10.959 ( 3.076 -3.076 0.000) 4.350 11.155 ( -6.698 6.698 -0.000) 9.473 11.476 ( 2.327 -2.327 0.000) 3.291 11.645 ( -1.295 1.295 -0.000) 1.832 11.851 ( -1.132 1.132 -0.000) 1.600 12.146 ( 2.432 -2.432 0.000) 3.440 12.382 ( -3.291 3.291 -0.000) 4.654 12.452 ( 6.286 -6.286 0.000) 8.890 12.886 ( -4.123 4.123 -0.000) 5.831 13.142 ( 1.184 -1.184 0.000) 1.675 13.793 ( -0.250 0.250 -0.000) 0.354 14.355 ( -2.099 2.099 -0.000) 2.968 15.083 ( -0.005 0.005 -0.000) 0.008 16.561 ( -0.487 0.487 -0.000) 0.689 16.827 ( -1.395 1.395 -0.000) 1.973 17.160 ( -10.102 10.102 -0.000) 14.286 19.246 ( 3.523 -3.523 0.000) 4.982 19.408 ( -3.076 3.076 -0.000) 4.350 20.817 ( 0.271 -0.271 0.000) 0.383 22.131 ( 4.670 -4.670 0.000) 6.605 22.874 ( 9.222 -9.222 0.000) 13.042 23.248 ( -4.742 4.742 -0.000) 6.706 23.548 ( 3.679 -3.679 0.000) 5.203 23.753 ( -4.775 4.775 -0.000) 6.752 23.976 ( 3.975 -3.975 0.000) 5.622 24.197 ( -5.133 5.133 -0.000) 7.259 24.442 ( -0.990 0.990 -0.000) 1.400 24.683 ( 5.684 -5.684 0.000) 8.038 30.744 ( 0.835 -0.835 0.000) 1.181 30.800 ( -0.463 0.463 -0.000) 0.654 30.967 ( -0.305 0.305 -0.000) 0.431 31.263 ( 2.472 -2.472 0.000) 3.496 31.366 ( 1.045 -1.045 0.000) 1.478 31.453 ( -0.157 0.157 -0.000) 0.223 31.470 ( -2.899 2.899 -0.000) 4.100 32.015 ( -2.502 2.502 -0.000) 3.539 33.688 ( 5.090 -5.090 0.000) 7.199 33.852 ( 0.259 -0.259 0.000) 0.366 34.164 ( 6.825 -6.825 0.000) 9.652 34.504 ( -2.573 2.573 -0.000) 3.638 34.817 ( -5.770 5.770 -0.000) 8.160 34.849 ( -8.135 8.135 -0.000) 11.505 36.009 ( 1.309 -1.309 0.000) 1.851 36.336 ( 5.524 -5.524 0.000) 7.812 ======================= Grid point 39 (21/59) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.000 -0.000 0.000) 0.000 2.122 ( 0.000 -0.000 0.000) 0.000 2.208 ( 0.000 -0.000 0.000) 0.000 2.241 ( 0.000 -0.000 0.000) 0.000 3.451 ( 0.000 -0.000 0.000) 0.000 3.511 ( 0.000 -0.000 0.000) 0.000 3.654 ( 0.000 -0.000 0.000) 0.000 4.041 ( -0.000 0.000 -0.000) 0.000 4.468 ( 0.000 -0.000 0.000) 0.000 4.588 ( 0.000 -0.000 0.000) 0.000 4.954 ( 0.000 -0.000 0.000) 0.000 4.987 ( 0.000 -0.000 0.000) 0.000 5.083 ( -0.000 0.000 -0.000) 0.000 5.131 ( 0.000 -0.000 0.000) 0.000 5.531 ( 0.000 -0.000 0.000) 0.000 6.704 ( 0.000 -0.000 0.000) 0.000 7.162 ( 0.000 -0.000 0.000) 0.000 7.236 ( -0.000 0.000 -0.000) 0.000 7.526 ( 0.000 -0.000 0.000) 0.000 7.848 ( 0.000 -0.000 0.000) 0.000 7.921 ( 0.000 -0.000 0.000) 0.000 8.721 ( 0.000 -0.000 0.000) 0.000 9.040 ( 0.000 -0.000 0.000) 0.000 9.774 ( 0.000 -0.000 0.000) 0.000 10.248 ( 0.000 -0.000 0.000) 0.000 10.387 ( 0.000 -0.000 0.000) 0.000 10.402 ( 0.000 -0.000 0.000) 0.000 10.479 ( 0.000 -0.000 0.000) 0.000 11.028 ( 0.000 -0.000 0.000) 0.000 11.056 ( 0.000 -0.000 0.000) 0.000 11.538 ( 0.000 -0.000 0.000) 0.000 11.593 ( 0.000 -0.000 0.000) 0.000 11.835 ( 0.000 -0.000 0.000) 0.000 12.236 ( 0.000 -0.000 0.000) 0.000 12.269 ( -0.000 0.000 -0.000) 0.000 12.558 ( 0.000 -0.000 0.000) 0.000 12.808 ( 0.000 -0.000 0.000) 0.000 13.162 ( 0.000 -0.000 0.000) 0.000 13.785 ( 0.000 -0.000 0.000) 0.000 14.328 ( 0.000 -0.000 0.000) 0.000 15.084 ( 0.000 -0.000 0.000) 0.000 16.562 ( 0.000 -0.000 0.000) 0.000 16.807 ( 0.000 -0.000 0.000) 0.000 17.010 ( 0.000 -0.000 0.000) 0.000 19.303 ( 0.000 -0.000 0.000) 0.000 19.370 ( 0.000 -0.000 0.000) 0.000 20.810 ( 0.000 -0.000 0.000) 0.000 22.177 ( 0.000 -0.000 0.000) 0.000 23.057 ( 0.000 -0.000 0.000) 0.000 23.179 ( 0.000 -0.000 0.000) 0.000 23.606 ( 0.000 -0.000 0.000) 0.000 23.635 ( 0.000 -0.000 0.000) 0.000 24.073 ( 0.000 -0.000 0.000) 0.000 24.093 ( -0.000 0.000 -0.000) 0.000 24.432 ( 0.000 -0.000 0.000) 0.000 24.762 ( 0.000 -0.000 0.000) 0.000 30.760 ( 0.000 -0.000 0.000) 0.000 30.793 ( 0.000 -0.000 0.000) 0.000 30.957 ( 0.000 -0.000 0.000) 0.000 31.298 ( 0.000 -0.000 0.000) 0.000 31.399 ( -0.000 0.000 -0.000) 0.000 31.409 ( 0.000 -0.000 0.000) 0.000 31.455 ( 0.000 -0.000 0.000) 0.000 31.977 ( 0.000 -0.000 0.000) 0.000 33.778 ( -0.000 0.000 -0.000) 0.000 33.842 ( 0.000 -0.000 0.000) 0.000 34.270 ( -0.000 0.000 -0.000) 0.000 34.505 ( -0.000 0.000 -0.000) 0.000 34.689 ( 0.000 -0.000 0.000) 0.000 34.732 ( 0.000 -0.000 0.000) 0.000 36.026 ( 0.000 -0.000 0.000) 0.000 36.412 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 78 (22/59) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 12.587 12.587 12.399) 21.693 1.549 ( 18.706 18.706 -5.073) 26.936 2.118 ( 13.198 13.198 27.391) 33.145 2.122 ( 6.428 6.428 1.976) 9.303 2.771 ( 26.517 26.517 -0.565) 37.504 2.824 ( 4.913 4.913 13.335) 15.037 3.520 ( 7.214 7.214 -1.838) 10.366 3.534 ( 2.708 2.708 -0.283) 3.840 3.809 ( 10.033 10.033 0.399) 14.195 4.218 ( 3.641 3.641 1.099) 5.266 4.718 ( 13.084 13.084 2.606) 18.686 4.952 ( -1.979 -1.979 16.718) 16.951 5.180 ( 7.342 7.342 2.267) 10.628 5.700 ( 1.386 1.386 21.807) 21.895 6.086 ( 10.438 10.438 2.254) 14.932 6.333 ( 2.263 2.263 7.967) 8.585 6.419 ( -20.536 -20.536 -9.782) 30.645 7.397 ( -13.381 -13.381 -17.725) 25.928 7.430 ( 0.729 0.729 -8.206) 8.270 8.332 ( 3.872 3.872 -4.369) 7.005 8.569 ( 3.636 3.636 -0.745) 5.196 8.750 ( 1.028 1.028 14.329) 14.402 9.158 ( 0.564 0.564 8.451) 8.489 9.805 ( -8.476 -8.476 -1.961) 12.147 9.853 ( 2.193 2.193 9.932) 10.405 10.381 ( -6.121 -6.121 -8.172) 11.904 10.490 ( -2.478 -2.478 -16.432) 16.802 10.818 ( -10.889 -10.889 -9.828) 18.268 10.927 ( -1.079 -1.079 -11.029) 11.134 11.327 ( 1.120 1.120 -3.360) 3.715 11.444 ( -2.703 -2.703 8.155) 9.006 11.532 ( 2.768 2.768 -2.388) 4.586 11.939 ( 4.093 4.093 -3.608) 6.820 12.141 ( 2.280 2.280 -4.087) 5.206 12.190 ( -1.329 -1.329 2.691) 3.282 12.462 ( 3.005 3.005 3.689) 5.628 12.611 ( 1.163 1.163 -3.462) 3.833 13.014 ( 2.324 2.324 -2.458) 4.104 14.342 ( -6.453 -6.453 9.681) 13.304 14.482 ( -5.769 -5.769 2.685) 8.590 15.184 ( -2.605 -2.605 11.554) 12.128 16.361 ( -5.568 -5.568 -16.454) 18.241 16.661 ( 0.551 0.551 -8.834) 8.868 17.249 ( -3.462 -3.462 -10.847) 11.901 19.689 ( -2.111 -2.111 27.673) 27.834 19.854 ( -4.625 -4.625 10.411) 12.295 20.954 ( 3.886 3.886 13.001) 14.114 21.410 ( 12.594 12.594 -22.329) 28.563 22.957 ( 0.610 0.610 13.612) 13.639 23.287 ( -4.516 -4.516 -6.959) 9.446 23.464 ( 1.124 1.124 0.151) 1.597 23.605 ( 1.705 1.705 -10.801) 11.067 23.837 ( 6.615 6.615 0.588) 9.374 24.357 ( 9.015 9.015 -6.924) 14.508 24.366 ( -6.621 -6.621 -1.528) 9.487 24.616 ( -7.840 -7.840 6.157) 12.682 30.728 ( 0.072 0.072 -0.164) 0.193 30.799 ( -0.771 -0.771 -0.533) 1.214 30.943 ( 1.151 1.151 -0.843) 1.834 31.143 ( 4.058 4.058 -1.788) 6.010 31.290 ( 4.073 4.073 -2.550) 6.299 31.524 ( -1.716 -1.716 3.051) 3.899 31.612 ( -1.424 -1.424 2.478) 3.193 32.072 ( -2.643 -2.643 -1.102) 3.897 33.485 ( 4.725 4.725 -3.243) 7.428 33.665 ( 4.499 4.499 -9.405) 11.355 33.830 ( 1.368 1.368 0.520) 2.003 34.194 ( 4.964 4.964 -9.896) 12.133 35.050 ( -8.498 -8.498 1.742) 12.144 35.337 ( -1.338 -1.338 10.020) 10.198 35.944 ( 2.525 2.525 -1.249) 3.783 36.711 ( -8.640 -8.640 16.007) 20.138 ======================= Grid point 79 (23/59) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 28.000 0.321 -2.022) 28.075 1.874 ( 10.783 26.211 -3.671) 28.579 2.193 ( 10.164 -9.594 8.979) 16.613 2.682 ( 14.948 9.760 14.550) 23.030 2.947 ( 14.024 -0.567 6.535) 15.482 3.132 ( 9.196 22.234 1.774) 24.126 3.468 ( 12.059 -2.211 2.380) 12.489 3.704 ( 4.302 10.074 2.484) 11.232 3.911 ( 3.790 6.301 -0.007) 7.353 4.453 ( -3.567 13.891 5.060) 15.208 4.862 ( 4.406 6.863 -0.556) 8.174 5.183 ( -13.643 6.819 6.555) 16.602 5.435 ( 1.357 -1.425 11.830) 11.993 5.747 ( -20.853 -7.263 -4.462) 22.528 5.965 ( -7.380 -4.161 5.500) 10.101 6.377 ( 2.240 -4.373 9.813) 10.974 6.569 ( 0.801 14.520 3.606) 14.983 6.883 ( -12.125 -15.835 -20.890) 28.882 7.281 ( -1.459 -6.671 -7.096) 9.848 8.310 ( 21.007 -0.024 1.080) 21.035 8.706 ( 3.348 13.075 -1.330) 13.563 8.960 ( 7.856 -4.837 16.743) 19.116 9.363 ( -4.525 8.682 9.542) 13.671 9.652 ( 2.910 -8.198 -0.389) 8.708 9.928 ( -9.113 -1.383 -2.343) 9.511 10.154 ( -2.250 -8.593 -8.682) 12.421 10.242 ( -6.124 2.109 -15.515) 16.813 10.514 ( -5.050 -11.115 -5.768) 13.502 10.815 ( -2.547 3.175 -6.685) 7.827 11.277 ( 8.256 -1.195 -0.895) 8.390 11.427 ( 10.318 -8.262 3.887) 13.778 11.629 ( -3.760 6.013 2.053) 7.382 11.969 ( 2.736 9.582 -5.428) 11.347 12.089 ( -0.412 -4.813 0.925) 4.918 12.260 ( -6.252 5.449 0.365) 8.301 12.521 ( -3.301 0.481 0.989) 3.480 12.561 ( -4.652 -4.179 -0.349) 6.263 13.020 ( 3.947 2.351 -1.137) 4.733 14.346 ( -3.081 -3.474 1.532) 4.890 14.448 ( -7.876 -4.161 2.048) 9.141 15.367 ( -2.571 -3.367 17.871) 18.366 15.994 ( -5.256 -3.102 -22.297) 23.118 16.545 ( 4.760 -1.218 -4.952) 6.976 17.118 ( 1.606 -0.416 -4.002) 4.332 19.746 ( 20.500 -16.276 13.212) 29.321 20.292 ( -12.982 18.325 16.669) 27.968 21.025 ( 8.803 -9.393 -2.288) 13.075 21.336 ( -11.036 12.940 -7.550) 18.607 23.135 ( -2.623 -2.221 -0.755) 3.519 23.156 ( -1.433 0.712 3.530) 3.875 23.448 ( 5.045 -0.719 -4.133) 6.562 23.496 ( 2.261 1.573 -2.687) 3.848 23.956 ( 6.291 7.119 2.186) 9.749 24.246 ( -0.859 -6.961 -1.446) 7.161 24.371 ( 2.241 8.877 -7.896) 12.091 24.584 ( -8.792 -8.056 4.572) 12.771 30.732 ( 0.620 0.785 -0.132) 1.009 30.780 ( -0.432 -1.161 -0.211) 1.256 30.940 ( 1.187 0.343 -0.772) 1.457 31.154 ( 5.808 1.552 -1.089) 6.109 31.319 ( 4.205 3.556 -1.499) 5.707 31.556 ( -3.110 -0.449 3.435) 4.655 31.634 ( -3.377 -0.496 1.092) 3.584 32.020 ( -2.624 -2.246 -0.962) 3.585 33.502 ( 5.474 4.432 -3.236) 7.751 33.612 ( 4.818 0.397 -1.521) 5.068 33.879 ( -1.770 3.215 -0.009) 3.670 34.120 ( -0.556 1.970 -5.725) 6.080 34.963 ( -7.628 -6.504 1.114) 10.086 35.512 ( 3.155 2.847 10.304) 11.146 35.914 ( 2.014 -1.078 -3.963) 4.574 36.765 ( -6.712 -5.432 5.614) 10.299 ======================= Grid point 80 (24/59) ======================= q-point: (-0.62 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 28.057 0.000 0.000) 28.057 2.072 ( 6.546 -0.000 0.000) 6.546 2.149 ( 22.188 0.000 0.000) 22.188 2.802 ( 10.248 0.000 0.000) 10.248 2.984 ( 29.564 0.000 0.000) 29.564 3.394 ( 10.185 0.000 0.000) 10.185 3.447 ( 0.317 -0.000 -0.000) 0.317 3.783 ( 17.714 0.000 0.000) 17.714 4.189 ( -7.223 0.000 0.000) 7.223 4.320 ( -9.296 -0.000 -0.000) 9.296 4.992 ( -5.586 -0.000 0.000) 5.586 5.303 ( -11.229 0.000 0.000) 11.229 5.399 ( -10.501 -0.000 0.000) 10.501 5.807 ( -20.485 0.000 0.000) 20.485 5.996 ( -9.337 0.000 0.000) 9.337 6.352 ( -7.553 0.000 0.000) 7.553 6.624 ( -1.961 -0.000 0.000) 1.961 6.711 ( 2.220 0.000 -0.000) 2.220 7.126 ( -6.138 0.000 0.000) 6.138 8.330 ( 27.121 0.000 0.000) 27.121 8.787 ( 10.585 0.000 0.000) 10.585 9.109 ( 4.536 -0.000 0.000) 4.536 9.458 ( 5.845 0.000 0.000) 5.845 9.691 ( 2.374 0.000 0.000) 2.374 9.860 ( -13.340 0.000 -0.000) 13.340 10.005 ( -0.707 0.000 0.000) 0.707 10.055 ( -8.577 0.000 0.000) 8.577 10.415 ( -7.246 0.000 0.000) 7.246 10.786 ( -3.587 0.000 0.000) 3.587 11.272 ( 9.424 -0.000 0.000) 9.424 11.395 ( 13.544 0.000 0.000) 13.544 11.691 ( -2.390 0.000 0.000) 2.390 12.011 ( 3.435 0.000 -0.000) 3.435 12.048 ( -3.579 -0.000 0.000) 3.579 12.306 ( -3.415 0.000 0.000) 3.415 12.513 ( -8.093 0.000 0.000) 8.093 12.535 ( -7.199 0.000 0.000) 7.199 13.030 ( 4.745 0.000 0.000) 4.745 14.330 ( -2.567 0.000 0.000) 2.567 14.435 ( -8.394 0.000 0.000) 8.394 15.610 ( -1.178 0.000 0.000) 1.178 15.668 ( -5.526 0.000 -0.000) 5.526 16.497 ( 6.019 0.000 0.000) 6.019 17.088 ( 3.050 0.000 0.000) 3.050 19.735 ( 21.039 0.000 0.000) 21.039 20.728 ( -0.982 0.000 0.000) 0.982 20.745 ( 0.165 -0.000 -0.000) 0.165 21.392 ( -16.222 0.000 0.000) 16.222 23.080 ( -3.889 0.000 0.000) 3.889 23.200 ( -2.075 0.000 0.000) 2.075 23.428 ( 6.543 0.000 0.000) 6.543 23.488 ( 3.363 0.000 0.000) 3.363 24.053 ( 3.797 0.000 0.000) 3.797 24.160 ( 4.413 0.000 -0.000) 4.413 24.367 ( -0.524 0.000 0.000) 0.524 24.560 ( -9.146 -0.000 0.000) 9.146 30.739 ( 1.264 -0.000 0.000) 1.264 30.768 ( -0.598 0.000 0.000) 0.598 30.935 ( 1.088 0.000 0.000) 1.088 31.156 ( 5.631 0.000 0.000) 5.631 31.331 ( 4.713 0.000 0.000) 4.713 31.594 ( -4.669 0.000 0.000) 4.669 31.629 ( -2.774 0.000 0.000) 2.774 31.995 ( -2.595 0.000 0.000) 2.595 33.505 ( 6.682 0.000 0.000) 6.682 33.611 ( 3.501 -0.000 0.000) 3.501 33.897 ( -1.332 0.000 0.000) 1.332 34.090 ( -3.184 0.000 0.000) 3.184 34.925 ( -7.912 0.000 0.000) 7.912 35.650 ( 9.339 0.000 0.000) 9.339 35.840 ( -1.876 -0.000 0.000) 1.876 36.767 ( -6.715 0.000 0.000) 6.715 ======================= Grid point 85 (25/59) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 29.447 0.000 0.000) 29.447 1.423 ( 22.641 0.000 0.000) 22.641 1.548 ( 36.266 0.000 0.000) 36.266 1.790 ( 54.113 0.000 0.000) 54.113 2.067 ( 6.148 0.000 0.000) 6.148 2.517 ( 17.302 0.000 0.000) 17.302 2.911 ( -10.196 -0.000 -0.000) 10.196 3.636 ( -1.779 -0.000 -0.000) 1.779 3.805 ( 30.740 0.000 0.000) 30.740 4.381 ( 12.562 0.000 0.000) 12.562 4.436 ( -5.324 -0.000 -0.000) 5.324 5.021 ( -9.968 -0.000 -0.000) 9.968 5.052 ( 29.430 0.000 0.000) 29.430 5.149 ( 10.428 0.000 0.000) 10.428 5.637 ( 20.203 0.000 0.000) 20.203 5.870 ( 8.795 0.000 0.000) 8.795 7.132 ( -2.569 -0.000 -0.000) 2.569 7.815 ( -18.581 -0.000 -0.000) 18.581 7.837 ( -31.312 -0.000 -0.000) 31.312 8.239 ( 1.320 0.000 0.000) 1.320 8.297 ( -8.208 -0.000 -0.000) 8.208 8.706 ( 6.928 0.000 0.000) 6.928 9.098 ( 13.138 0.000 0.000) 13.138 9.516 ( 16.800 0.000 0.000) 16.800 9.950 ( -8.777 -0.000 -0.000) 8.777 10.754 ( -22.766 -0.000 -0.000) 22.766 10.840 ( -11.560 -0.000 -0.000) 11.560 10.897 ( -14.072 -0.000 -0.000) 14.072 11.138 ( -8.169 -0.000 -0.000) 8.169 11.407 ( -8.994 -0.000 -0.000) 8.994 11.445 ( -6.529 -0.000 -0.000) 6.529 11.629 ( 11.244 0.000 0.000) 11.244 12.034 ( -1.928 -0.000 -0.000) 1.928 12.082 ( 8.346 0.000 0.000) 8.346 12.207 ( 10.334 0.000 0.000) 10.334 12.241 ( 5.213 0.000 0.000) 5.213 13.012 ( 3.264 0.000 0.000) 3.264 13.236 ( 8.973 0.000 0.000) 8.973 13.677 ( -2.235 -0.000 -0.000) 2.235 14.515 ( -4.520 -0.000 -0.000) 4.520 15.094 ( -1.128 -0.000 -0.000) 1.128 16.561 ( -9.713 -0.000 -0.000) 9.713 16.940 ( 0.152 0.000 0.000) 0.152 17.697 ( -17.176 -0.000 -0.000) 17.176 18.954 ( -30.673 -0.000 -0.000) 30.673 19.935 ( 1.911 0.000 0.000) 1.911 20.536 ( 17.113 0.000 0.000) 17.113 21.597 ( 34.828 0.000 0.000) 34.828 22.734 ( -5.515 -0.000 -0.000) 5.515 23.437 ( -7.927 -0.000 -0.000) 7.927 23.569 ( -3.014 -0.000 -0.000) 3.014 23.680 ( -0.938 -0.000 -0.000) 0.938 23.704 ( 6.591 0.000 0.000) 6.591 24.447 ( 17.976 0.000 0.000) 17.976 24.460 ( -7.070 -0.000 -0.000) 7.070 24.548 ( -5.760 -0.000 -0.000) 5.760 30.741 ( -0.078 -0.000 -0.000) 0.078 30.824 ( -1.132 -0.000 -0.000) 1.132 30.970 ( 0.028 0.000 0.000) 0.028 30.985 ( 0.197 0.000 0.000) 0.197 31.377 ( 4.429 0.000 0.000) 4.429 31.421 ( -6.431 -0.000 -0.000) 6.431 31.698 ( 2.696 0.000 0.000) 2.696 32.131 ( -2.520 -0.000 -0.000) 2.520 33.475 ( 5.579 0.000 0.000) 5.579 33.770 ( -0.825 -0.000 -0.000) 0.825 33.911 ( 8.938 0.000 0.000) 8.938 34.753 ( -14.392 -0.000 -0.000) 14.392 35.149 ( -2.759 -0.000 -0.000) 2.759 35.428 ( -1.006 -0.000 -0.000) 1.006 35.643 ( -3.289 -0.000 -0.000) 3.289 35.977 ( 12.872 0.000 0.000) 12.872 ======================= Grid point 88 (26/59) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 21.942 21.942 -10.338) 32.707 1.937 ( 10.104 10.104 -0.750) 14.309 2.498 ( 1.919 1.919 13.462) 13.733 2.837 ( -9.402 -9.402 -1.301) 13.359 3.278 ( 10.904 10.904 11.856) 19.452 3.303 ( 19.522 19.522 -4.031) 27.900 3.614 ( 4.718 4.718 -0.869) 6.728 3.826 ( 9.662 9.662 10.041) 16.956 4.129 ( 9.804 9.804 5.548) 14.934 4.346 ( -10.800 -10.800 -10.628) 18.607 4.917 ( 9.575 9.575 -8.465) 15.969 4.969 ( -14.590 -14.590 11.918) 23.828 5.570 ( -7.907 -7.907 15.096) 18.787 5.582 ( -20.302 -20.302 -6.568) 29.453 5.871 ( -4.572 -4.572 5.971) 8.801 6.352 ( -8.047 -8.047 -11.128) 15.916 6.582 ( 7.247 7.247 -8.195) 13.122 6.731 ( 1.202 1.202 16.422) 16.509 7.088 ( -8.645 -8.645 -6.036) 13.635 8.648 ( 13.882 13.882 4.891) 20.232 8.708 ( 13.542 13.542 -11.486) 22.331 9.260 ( -3.061 -3.061 6.442) 7.761 9.460 ( 2.355 2.355 6.916) 7.676 9.673 ( -3.949 -3.949 -1.191) 5.711 9.725 ( 1.319 1.319 -7.141) 7.380 9.976 ( 0.723 0.723 -10.434) 10.484 10.065 ( -4.940 -4.940 5.349) 8.799 10.381 ( -7.978 -7.978 0.854) 11.315 10.725 ( -0.625 -0.625 -2.314) 2.477 11.347 ( 6.500 6.500 -3.129) 9.711 11.564 ( 1.299 1.299 -1.771) 2.552 11.621 ( 0.068 0.068 3.899) 3.900 11.942 ( 7.064 7.064 -6.603) 11.975 12.132 ( -2.325 -2.325 6.186) 7.005 12.248 ( -0.663 -0.663 4.100) 4.206 12.455 ( -5.174 -5.174 -1.121) 7.403 12.474 ( -7.231 -7.231 0.534) 10.241 13.066 ( 2.994 2.994 0.199) 4.239 14.322 ( -2.038 -2.038 0.223) 2.890 14.365 ( -5.840 -5.840 -0.108) 8.260 15.610 ( -1.428 -1.428 -21.390) 21.485 15.625 ( -2.347 -2.347 20.547) 20.814 16.543 ( 2.641 2.641 -1.380) 3.981 17.104 ( 2.847 2.847 -2.473) 4.725 19.934 ( 11.943 11.943 -14.428) 22.213 20.586 ( 6.381 6.381 24.084) 25.719 20.891 ( -6.286 -6.286 -18.990) 20.968 21.217 ( -9.161 -9.161 10.485) 16.666 23.051 ( -1.787 -1.787 -0.819) 2.657 23.190 ( -1.897 -1.897 1.840) 3.252 23.490 ( 3.078 3.078 2.932) 5.248 23.500 ( 2.101 2.101 -4.029) 5.006 24.085 ( 5.241 5.241 3.375) 8.145 24.222 ( -0.150 -0.150 -1.059) 1.080 24.277 ( 4.815 4.815 -9.154) 11.409 24.546 ( -10.816 -10.816 7.970) 17.249 30.744 ( 0.959 0.959 0.197) 1.371 30.770 ( -0.730 -0.730 -0.034) 1.033 30.942 ( 0.633 0.633 -0.486) 1.018 31.200 ( 4.438 4.438 -1.602) 6.477 31.364 ( 5.483 5.483 -1.865) 7.975 31.549 ( -3.377 -3.377 2.082) 5.210 31.611 ( -3.404 -3.404 0.987) 4.913 31.976 ( -1.813 -1.813 -0.461) 2.605 33.553 ( 5.806 5.806 -0.416) 8.221 33.657 ( 0.864 0.864 1.709) 2.102 33.876 ( -2.096 -2.096 2.132) 3.651 34.058 ( -0.579 -0.579 -0.229) 0.850 34.872 ( -5.151 -5.151 -0.660) 7.315 35.728 ( 5.013 5.013 9.330) 11.718 35.818 ( -0.474 -0.474 -10.207) 10.229 36.716 ( -4.944 -4.944 -0.240) 6.996 ======================= Grid point 89 (27/59) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 26.681 8.798 -8.593) 29.379 2.095 ( 4.879 13.863 -4.050) 15.244 2.414 ( 4.311 -26.952 -1.084) 27.316 2.727 ( -8.260 2.003 -5.523) 10.136 3.286 ( 21.376 -9.851 -4.734) 24.008 3.515 ( 8.445 4.703 0.661) 9.689 3.656 ( 21.417 1.807 3.260) 21.739 3.901 ( -11.976 -13.527 -7.854) 19.700 4.143 ( 26.275 -4.180 5.661) 27.201 4.407 ( -4.185 11.096 14.283) 18.564 4.792 ( -16.658 -11.197 -8.312) 21.725 5.096 ( -16.508 6.576 1.110) 17.804 5.225 ( -9.421 1.729 -3.705) 10.271 5.588 ( -11.386 -18.377 -8.912) 23.383 5.839 ( -6.239 3.433 7.377) 10.253 6.356 ( 2.617 2.339 0.981) 3.644 6.564 ( -6.327 9.372 5.514) 12.581 6.839 ( 6.208 -14.573 4.202) 16.388 7.107 ( -8.219 8.266 10.713) 15.832 8.591 ( 20.600 0.862 -10.790) 23.271 8.834 ( 4.293 16.550 -15.452) 23.045 9.012 ( 2.609 -13.840 -12.210) 18.640 9.418 ( -5.672 -7.911 -8.518) 12.935 9.636 ( 1.779 1.547 0.878) 2.516 9.875 ( -2.618 13.542 5.375) 14.803 9.958 ( 0.094 -4.814 10.755) 11.784 10.230 ( 0.800 2.831 14.494) 14.790 10.348 ( -6.611 -2.349 4.769) 8.483 10.750 ( -5.011 2.764 3.855) 6.900 11.371 ( 10.876 6.156 -4.699) 13.351 11.497 ( 5.966 -0.356 -4.159) 7.281 11.634 ( -6.067 -4.245 -1.042) 7.478 11.949 ( 1.184 5.612 -4.825) 7.495 12.192 ( 4.618 -5.781 9.100) 11.728 12.275 ( -2.778 -5.701 0.737) 6.385 12.425 ( -7.460 0.902 2.171) 7.822 12.439 ( -7.019 1.210 3.570) 7.967 13.093 ( 3.173 -0.227 0.767) 3.273 14.276 ( -3.468 -0.727 -4.222) 5.512 14.325 ( -4.542 0.822 -0.311) 4.626 15.323 ( -0.422 0.792 -15.797) 15.823 15.927 ( -2.331 -0.214 21.475) 21.602 16.585 ( 3.444 1.632 3.172) 4.958 17.109 ( 1.697 2.825 -1.913) 3.810 19.827 ( 21.617 16.674 -22.408) 35.320 20.395 ( -13.222 -19.992 -21.238) 32.025 20.945 ( 4.255 11.175 1.440) 12.044 21.331 ( -10.151 -8.981 23.455) 27.090 23.065 ( -2.279 0.928 3.148) 3.996 23.223 ( 2.695 -4.115 3.955) 6.312 23.439 ( -1.968 2.852 -3.599) 4.996 23.559 ( 4.345 0.611 1.647) 4.686 24.103 ( 5.464 -4.024 -1.897) 7.046 24.213 ( 2.746 1.971 -1.504) 3.700 24.309 ( -2.912 10.528 -1.193) 10.988 24.536 ( -6.117 -10.080 9.363) 15.056 30.755 ( 0.692 -0.720 0.139) 1.008 30.764 ( -0.123 0.505 0.342) 0.622 30.947 ( 0.430 0.575 0.189) 0.742 31.232 ( 5.898 2.402 -0.337) 6.377 31.398 ( 6.384 2.704 -1.350) 7.063 31.518 ( -4.507 -2.881 -1.000) 5.441 31.572 ( -5.621 -1.753 -0.803) 5.943 31.966 ( -1.845 0.525 0.457) 1.972 33.632 ( 7.502 0.231 3.561) 8.308 33.680 ( 2.816 -0.685 3.192) 4.311 33.871 ( -5.199 -3.292 1.933) 6.450 34.112 ( -1.014 0.253 7.165) 7.241 34.824 ( -4.636 0.847 -1.410) 4.919 35.588 ( 0.954 -2.739 -15.799) 16.063 35.911 ( 3.206 3.897 5.395) 7.387 36.649 ( -4.668 -0.118 -4.026) 6.165 ======================= Grid point 90 (28/59) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 6.160 -6.160 -19.118) 21.009 2.075 ( 15.313 -15.313 1.354) 21.698 2.156 ( -1.996 1.996 -3.286) 4.332 2.490 ( 9.679 -9.679 -16.772) 21.648 3.029 ( 14.520 -14.520 -3.736) 20.871 3.527 ( 15.560 -15.560 6.094) 22.833 3.641 ( 3.577 -3.577 -3.936) 6.410 3.696 ( 12.434 -12.434 6.906) 18.892 4.122 ( 14.018 -14.018 4.674) 20.368 4.333 ( 4.841 -4.841 -0.936) 6.909 4.809 ( -7.249 7.249 -7.475) 12.687 5.051 ( 9.711 -9.711 -13.937) 19.566 5.237 ( -3.329 3.329 -0.735) 4.764 5.581 ( -27.426 27.426 14.047) 41.252 5.797 ( 3.194 -3.194 -13.306) 14.052 6.368 ( 2.531 -2.531 4.572) 5.807 6.630 ( 17.161 -17.161 -3.434) 24.511 7.028 ( -14.459 14.459 22.739) 30.581 7.365 ( -5.765 5.765 9.585) 12.584 8.393 ( 0.823 -0.823 -14.421) 14.468 8.651 ( 4.084 -4.084 -16.107) 17.111 8.761 ( -2.013 2.013 -8.674) 9.129 9.193 ( 1.416 -1.416 -9.033) 9.252 9.687 ( -0.437 0.437 3.307) 3.364 9.941 ( 7.845 -7.845 0.689) 11.116 10.186 ( -7.975 7.975 10.492) 15.403 10.492 ( -10.851 10.851 5.289) 16.232 10.498 ( -0.685 0.685 15.985) 16.014 10.873 ( -2.964 2.964 5.340) 6.789 11.389 ( 3.806 -3.806 2.496) 5.933 11.393 ( -1.248 1.248 -11.276) 11.414 11.571 ( -0.288 0.288 1.783) 1.829 11.926 ( -2.176 2.176 -4.631) 5.561 12.185 ( 1.782 -1.782 -1.618) 2.995 12.285 ( 5.847 -5.847 10.973) 13.739 12.452 ( -3.653 3.653 -2.292) 5.652 12.586 ( -2.421 2.421 9.371) 9.976 13.089 ( 2.672 -2.672 1.726) 4.154 14.183 ( -4.783 4.783 -12.464) 14.181 14.352 ( -3.290 3.290 -0.121) 4.654 15.152 ( -0.225 0.225 -7.827) 7.834 16.252 ( -2.408 2.408 18.500) 18.811 16.674 ( 0.377 -0.377 6.778) 6.799 17.137 ( -3.928 3.928 0.422) 5.571 19.720 ( 3.092 -3.092 -26.942) 27.295 19.780 ( -1.218 1.218 -17.412) 17.497 20.957 ( -2.361 2.361 -7.971) 8.642 21.643 ( 4.783 -4.783 26.233) 27.091 23.074 ( 7.511 -7.511 -9.014) 13.931 23.162 ( -3.864 3.864 4.835) 7.296 23.550 ( 3.703 -3.703 0.163) 5.240 23.573 ( -4.694 4.694 9.209) 11.352 24.003 ( 5.333 -5.333 -1.847) 7.765 24.229 ( -3.082 3.082 -0.973) 4.466 24.424 ( -5.847 5.847 -0.346) 8.276 24.557 ( 5.311 -5.311 7.787) 10.819 30.743 ( 0.891 -0.891 0.054) 1.261 30.781 ( -0.503 0.503 0.731) 1.019 30.959 ( -0.061 0.061 0.521) 0.528 31.242 ( 3.026 -3.026 1.174) 4.437 31.378 ( 2.811 -2.811 -0.647) 4.028 31.483 ( -1.182 1.182 -1.855) 2.497 31.543 ( -3.201 3.201 -3.258) 5.577 31.999 ( -2.383 2.383 0.893) 3.487 33.629 ( 5.390 -5.390 3.285) 8.300 33.790 ( 4.046 -4.046 11.718) 13.040 33.849 ( -0.278 0.278 -0.037) 0.394 34.257 ( 0.480 -0.480 11.114) 11.135 34.850 ( -5.715 5.715 -1.620) 8.243 35.305 ( -1.057 1.057 -18.164) 18.225 35.988 ( 0.878 -0.878 2.078) 2.421 36.571 ( -2.420 2.420 -9.539) 10.134 ======================= Grid point 92 (29/59) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 18.222 5.311 0.000) 18.980 1.722 ( 18.554 -6.276 0.000) 19.587 2.007 ( 43.954 11.181 0.000) 45.354 2.228 ( 15.790 -1.694 0.000) 15.881 2.620 ( 7.202 -17.590 0.000) 19.008 2.742 ( 11.526 -19.791 0.000) 22.903 3.140 ( 17.507 -30.449 0.000) 35.124 3.644 ( 0.749 -5.342 -0.000) 5.394 4.099 ( 17.571 8.093 0.000) 19.346 4.321 ( 1.381 1.212 0.000) 1.838 4.717 ( 15.745 1.466 0.000) 15.814 4.864 ( 11.346 6.270 0.000) 12.963 5.371 ( 12.846 -0.681 0.000) 12.864 5.436 ( 25.405 3.933 0.000) 25.708 5.982 ( 25.507 -11.284 0.000) 27.891 6.105 ( 8.178 -13.633 0.000) 15.898 6.754 ( -20.992 30.675 -0.000) 37.170 7.560 ( -10.427 -3.151 -0.000) 10.892 7.686 ( -18.353 -18.245 -0.000) 25.879 8.021 ( -6.362 13.103 -0.000) 14.566 8.322 ( -12.961 -6.191 -0.000) 14.364 8.732 ( -3.502 2.745 -0.000) 4.450 9.248 ( 16.424 9.350 0.000) 18.899 9.659 ( 3.611 -5.510 0.000) 6.588 9.836 ( -1.092 6.082 0.000) 6.179 10.482 ( -22.978 -6.751 -0.000) 23.949 10.654 ( -12.355 3.162 -0.000) 12.753 10.769 ( -1.845 -1.162 -0.000) 2.180 11.010 ( -9.674 1.536 -0.000) 9.796 11.168 ( -14.405 6.498 -0.000) 15.802 11.427 ( -8.874 -8.965 -0.000) 12.614 11.716 ( 11.597 7.925 0.000) 14.046 12.038 ( 1.709 1.361 0.000) 2.185 12.144 ( 7.864 3.901 0.000) 8.778 12.289 ( 2.834 -1.904 0.000) 3.414 12.387 ( 5.554 -3.942 0.000) 6.811 13.060 ( 4.227 0.664 0.000) 4.279 13.239 ( 7.877 14.599 0.000) 16.588 13.715 ( -1.900 -6.974 -0.000) 7.228 14.443 ( -2.570 2.715 -0.000) 3.739 15.077 ( -1.256 -0.239 -0.000) 1.279 16.481 ( -8.785 -6.497 -0.000) 10.927 16.900 ( -1.687 4.176 -0.000) 4.504 17.396 ( -19.442 5.673 -0.000) 20.253 18.646 ( -28.958 -15.294 -0.000) 32.749 19.947 ( 13.620 11.087 0.000) 17.562 20.737 ( 6.594 -2.268 0.000) 6.973 22.072 ( 29.743 0.125 0.000) 29.744 22.682 ( -2.747 -4.075 -0.000) 4.914 23.386 ( -2.257 -2.815 -0.000) 3.608 23.448 ( -4.563 6.022 -0.000) 7.555 23.719 ( -1.357 -5.294 -0.000) 5.465 23.858 ( 6.938 -4.879 0.000) 8.482 24.308 ( -10.730 3.603 -0.000) 11.319 24.406 ( -9.984 -2.241 -0.000) 10.233 24.725 ( 21.668 4.595 0.000) 22.150 30.741 ( 0.902 0.461 0.000) 1.013 30.806 ( -1.341 0.039 -0.000) 1.342 30.952 ( -0.361 -0.474 -0.000) 0.596 31.045 ( -3.539 -7.467 -0.000) 8.263 31.335 ( -7.660 -1.697 -0.000) 7.845 31.445 ( 6.484 1.255 0.000) 6.604 31.690 ( 3.333 5.965 0.000) 6.833 32.080 ( -3.200 1.576 -0.000) 3.567 33.583 ( 7.736 -2.176 0.000) 8.036 33.777 ( -1.499 -3.044 -0.000) 3.393 34.057 ( 10.786 -1.191 0.000) 10.852 34.563 ( -10.891 1.369 -0.000) 10.976 35.061 ( -3.470 6.441 -0.000) 7.316 35.183 ( -2.034 18.715 0.000) 18.825 35.777 ( -5.475 -15.620 -0.000) 16.552 36.191 ( 12.348 -4.240 0.000) 13.056 ======================= Grid point 93 (30/59) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 17.640 0.000 -2.360) 17.797 1.709 ( 27.669 0.000 -1.020) 27.688 2.099 ( 29.022 0.000 -5.567) 29.551 2.143 ( 10.787 -0.000 -7.674) 13.238 2.413 ( 24.696 0.000 11.197) 27.116 2.812 ( 16.895 0.000 8.550) 18.935 2.934 ( 3.474 0.000 8.748) 9.412 3.594 ( -1.768 -0.000 -1.563) 2.360 4.143 ( 9.582 0.000 -2.118) 9.813 4.310 ( 10.924 0.000 -2.445) 11.195 4.826 ( 25.613 0.000 14.905) 29.634 4.908 ( 4.788 0.000 -0.686) 4.837 5.294 ( 20.453 0.000 -7.565) 21.807 5.619 ( 23.640 0.000 17.461) 29.389 5.959 ( 20.563 0.000 3.297) 20.825 6.081 ( 5.445 0.000 12.018) 13.194 7.051 ( -11.204 -0.000 0.239) 11.206 7.177 ( -20.938 -0.000 -23.238) 31.280 7.596 ( -17.283 -0.000 -5.307) 18.080 8.096 ( -10.093 -0.000 -5.959) 11.721 8.362 ( -6.172 0.000 14.050) 15.346 8.796 ( 3.409 0.000 4.182) 5.395 9.283 ( 15.945 0.000 -3.671) 16.362 9.633 ( -11.339 -0.000 1.409) 11.426 9.938 ( 4.519 0.000 6.747) 8.121 10.368 ( -17.996 -0.000 -5.454) 18.805 10.641 ( -7.528 -0.000 -7.985) 10.974 10.802 ( -12.934 0.000 5.840) 14.192 11.023 ( -12.228 -0.000 0.584) 12.242 11.198 ( -7.860 -0.000 -7.071) 10.573 11.301 ( -7.492 -0.000 -4.697) 8.843 11.684 ( 8.417 -0.000 -7.911) 11.551 12.040 ( -0.253 0.000 0.472) 0.536 12.160 ( 7.623 -0.000 -3.206) 8.270 12.337 ( 2.532 0.000 6.407) 6.889 12.407 ( 8.072 0.000 6.184) 10.168 12.957 ( 15.095 -0.000 -28.623) 32.359 13.046 ( 2.129 -0.000 -2.927) 3.620 14.070 ( -5.464 0.000 29.699) 30.197 14.475 ( -3.410 0.000 1.997) 3.951 15.074 ( -1.886 0.000 0.970) 2.121 16.420 ( -8.953 -0.000 -0.889) 8.997 16.807 ( -2.865 -0.000 -15.033) 15.304 17.360 ( -16.358 -0.000 -8.758) 18.555 18.718 ( -28.264 0.000 21.209) 35.337 20.122 ( 7.255 0.000 12.453) 14.412 20.759 ( 10.127 0.000 4.372) 11.030 21.928 ( 28.453 -0.000 -17.133) 33.213 22.746 ( -0.788 0.000 10.980) 11.008 23.359 ( -2.785 -0.000 -0.134) 2.788 23.498 ( -4.471 -0.000 -2.152) 4.962 23.604 ( -0.587 -0.000 -7.141) 7.165 23.825 ( 9.533 0.000 0.306) 9.538 24.327 ( -11.751 -0.000 -1.466) 11.842 24.405 ( -9.683 -0.000 1.980) 9.883 24.732 ( 19.095 0.000 -3.277) 19.374 30.742 ( 0.543 -0.000 -0.474) 0.721 30.799 ( -1.335 -0.000 -0.739) 1.525 30.939 ( -1.191 -0.000 -1.266) 1.739 31.010 ( -0.827 0.000 2.367) 2.508 31.315 ( -4.994 -0.000 -1.035) 5.100 31.476 ( 4.259 0.000 2.793) 5.093 31.728 ( 2.992 0.000 -0.700) 3.073 32.087 ( -3.165 -0.000 -0.521) 3.208 33.550 ( 7.708 0.000 -2.433) 8.083 33.681 ( -0.593 -0.000 -8.622) 8.643 34.025 ( 9.845 0.000 -3.148) 10.337 34.421 ( 1.065 -0.000 -16.251) 16.286 35.012 ( -4.794 -0.000 -2.822) 5.563 35.359 ( -0.361 0.000 0.977) 1.042 35.797 ( -8.116 0.000 9.991) 12.872 36.362 ( 1.764 0.000 23.871) 23.936 ======================= Grid point 98 (31/59) ======================= q-point: (-0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 0.000 0.000 -23.959) 23.959 2.104 ( 0.000 0.000 0.849) 0.849 2.290 ( 0.000 0.000 -4.779) 4.779 2.575 ( 0.000 0.000 -12.998) 12.998 3.445 ( 0.000 0.000 -0.163) 0.163 3.624 ( 0.000 0.000 -7.013) 7.013 3.632 ( 0.000 0.000 1.596) 1.596 3.923 ( 0.000 0.000 5.315) 5.315 4.466 ( -0.000 -0.000 -2.969) 2.969 4.531 ( -0.000 -0.000 3.599) 3.599 4.630 ( 0.000 0.000 18.028) 18.028 4.987 ( 0.000 0.000 6.474) 6.474 5.118 ( -0.000 -0.000 -3.988) 3.988 5.266 ( 0.000 0.000 -15.650) 15.650 5.815 ( 0.000 0.000 -10.004) 10.004 6.532 ( -0.000 -0.000 10.049) 10.049 6.686 ( -0.000 -0.000 25.731) 25.731 6.980 ( -0.000 -0.000 5.579) 5.579 7.180 ( 0.000 0.000 6.932) 6.932 8.399 ( 0.000 0.000 -26.860) 26.860 8.709 ( 0.000 0.000 -3.075) 3.075 8.748 ( -0.000 -0.000 -27.030) 27.030 9.204 ( 0.000 0.000 -9.526) 9.526 9.712 ( -0.000 -0.000 4.080) 4.080 10.035 ( 0.000 0.000 15.894) 15.894 10.148 ( 0.000 0.000 8.804) 8.804 10.331 ( 0.000 0.000 3.371) 3.371 10.426 ( 0.000 0.000 7.027) 7.027 10.818 ( 0.000 0.000 9.526) 9.526 11.375 ( 0.000 0.000 -14.023) 14.023 11.504 ( -0.000 -0.000 0.803) 0.803 11.513 ( 0.000 0.000 1.483) 1.483 11.891 ( 0.000 0.000 -3.689) 3.689 12.271 ( 0.000 0.000 -0.051) 0.051 12.332 ( 0.000 0.000 -2.874) 2.874 12.387 ( -0.000 -0.000 9.644) 9.644 12.529 ( 0.000 0.000 11.903) 11.903 13.131 ( -0.000 -0.000 1.256) 1.256 14.112 ( 0.000 0.000 -12.384) 12.384 14.309 ( -0.000 -0.000 0.894) 0.894 15.151 ( 0.000 0.000 -7.004) 7.004 16.222 ( 0.000 0.000 19.080) 19.080 16.679 ( -0.000 -0.000 5.697) 5.697 17.077 ( -0.000 -0.000 -3.355) 3.355 19.767 ( 0.000 0.000 -20.093) 20.093 19.777 ( 0.000 0.000 -27.529) 27.529 20.909 ( 0.000 0.000 -5.344) 5.344 21.701 ( 0.000 0.000 26.905) 26.905 23.106 ( 0.000 0.000 3.993) 3.993 23.265 ( 0.000 0.000 -10.480) 10.480 23.420 ( -0.000 -0.000 12.005) 12.005 23.607 ( -0.000 -0.000 0.335) 0.335 24.129 ( 0.000 0.000 -1.883) 1.883 24.145 ( 0.000 0.000 -4.311) 4.311 24.341 ( 0.000 0.000 4.429) 4.429 24.631 ( 0.000 0.000 8.093) 8.093 30.759 ( -0.000 -0.000 0.026) 0.026 30.774 ( 0.000 0.000 0.796) 0.796 30.953 ( 0.000 0.000 0.226) 0.226 31.288 ( 0.000 0.000 0.491) 0.491 31.451 ( -0.000 -0.000 -2.315) 2.315 31.461 ( 0.000 0.000 -2.752) 2.752 31.465 ( -0.000 -0.000 -0.698) 0.698 31.963 ( 0.000 0.000 0.731) 0.731 33.729 ( 0.000 0.000 2.732) 2.732 33.825 ( 0.000 0.000 0.873) 0.873 33.851 ( 0.000 0.000 12.117) 12.117 34.257 ( -0.000 -0.000 11.712) 11.712 34.768 ( 0.000 0.000 -1.796) 1.796 35.288 ( 0.000 0.000 -22.542) 22.542 35.999 ( -0.000 -0.000 2.499) 2.499 36.544 ( 0.000 0.000 -5.737) 5.737 ======================= Grid point 101 (32/59) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 12.144 7.698 0.000) 14.378 1.969 ( 7.918 -2.709 0.000) 8.369 2.355 ( 23.105 8.705 0.000) 24.690 2.407 ( 13.348 4.781 0.000) 14.178 3.002 ( -1.681 -21.172 -0.000) 21.238 3.102 ( 11.430 -26.625 0.000) 28.975 3.519 ( -13.247 -16.986 -0.000) 21.541 4.000 ( 11.051 7.452 0.000) 13.329 4.157 ( 14.874 -20.563 0.000) 25.379 4.522 ( 16.956 -6.335 0.000) 18.101 4.698 ( 10.958 6.227 0.000) 12.604 5.178 ( 32.079 10.411 0.000) 33.726 5.433 ( 8.883 10.786 0.000) 13.973 5.637 ( 10.309 10.634 0.000) 14.811 5.886 ( -25.154 30.664 -0.000) 39.661 6.479 ( 12.320 -11.548 0.000) 16.886 6.591 ( 26.514 -19.907 0.000) 33.156 7.516 ( -2.784 -3.040 -0.000) 4.122 7.675 ( -15.433 3.830 -0.000) 15.901 7.792 ( -6.560 -1.199 -0.000) 6.668 8.094 ( -18.184 -0.412 -0.000) 18.188 8.475 ( -18.420 8.451 -0.000) 20.266 9.335 ( 12.482 6.648 0.000) 14.142 9.747 ( -0.241 -0.114 -0.000) 0.267 9.916 ( 10.147 -10.716 0.000) 14.758 10.331 ( -15.078 -9.600 -0.000) 17.875 10.446 ( -10.101 3.471 -0.000) 10.681 10.710 ( -10.923 2.494 -0.000) 11.204 10.819 ( -15.214 0.839 -0.000) 15.237 11.050 ( 5.790 -1.275 0.000) 5.929 11.407 ( -10.102 -6.561 -0.000) 12.045 11.771 ( 11.535 6.172 0.000) 13.082 12.023 ( 5.603 8.242 0.000) 9.966 12.189 ( 5.231 2.790 0.000) 5.928 12.308 ( -5.193 -1.423 -0.000) 5.384 12.489 ( 4.336 -2.692 0.000) 5.104 13.093 ( 8.062 8.280 0.000) 11.557 13.141 ( 3.231 7.579 0.000) 8.239 13.756 ( -1.793 -2.561 -0.000) 3.126 14.389 ( 0.974 3.443 0.000) 3.578 15.070 ( -0.923 -0.822 -0.000) 1.236 16.495 ( -4.251 -8.155 -0.000) 9.197 16.810 ( -3.189 2.796 -0.000) 4.241 17.069 ( -16.509 4.504 -0.000) 17.112 18.558 ( -25.955 -24.587 -0.000) 35.751 20.014 ( 22.186 15.870 0.000) 27.277 20.764 ( -3.676 -0.768 -0.000) 3.756 22.280 ( 10.507 7.402 0.000) 12.853 22.859 ( 10.547 -10.901 0.000) 15.168 23.281 ( -2.185 6.459 -0.000) 6.818 23.475 ( -0.311 -6.811 -0.000) 6.818 23.702 ( -6.878 0.574 -0.000) 6.902 23.989 ( 3.180 -2.227 0.000) 3.882 24.145 ( -5.858 0.574 -0.000) 5.886 24.328 ( -9.024 -5.513 -0.000) 10.575 24.917 ( 18.780 8.418 0.000) 20.580 30.757 ( 1.811 0.023 0.000) 1.812 30.789 ( -1.179 -0.205 -0.000) 1.197 30.950 ( -1.844 -0.964 -0.000) 2.081 31.080 ( -6.897 -8.229 -0.000) 10.737 31.267 ( -8.143 -4.569 -0.000) 9.337 31.520 ( 8.224 2.638 0.000) 8.637 31.646 ( 4.108 7.713 0.000) 8.738 32.013 ( -2.543 1.942 -0.000) 3.200 33.723 ( 6.958 -2.471 0.000) 7.384 33.802 ( -1.514 -3.329 -0.000) 3.657 34.204 ( 5.865 -1.405 0.000) 6.031 34.456 ( -3.202 -1.761 -0.000) 3.654 34.904 ( -2.524 10.095 0.000) 10.405 34.942 ( 0.790 14.136 0.000) 14.158 35.873 ( -6.603 -10.874 -0.000) 12.722 36.381 ( 7.886 -2.414 0.000) 8.248 ======================= Grid point 102 (33/59) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 17.277 7.848 -1.782) 19.060 1.940 ( 13.690 4.581 -4.973) 15.268 2.381 ( 7.090 -13.077 -3.836) 15.362 2.421 ( 13.104 -2.464 -0.706) 13.352 2.746 ( 24.753 -6.427 0.306) 25.575 2.949 ( -0.895 -9.753 14.823) 17.766 3.292 ( 6.591 -11.741 -5.434) 14.519 3.733 ( 16.382 -18.068 -4.902) 24.877 4.174 ( 5.488 7.691 -3.137) 9.955 4.447 ( 9.000 -4.456 2.894) 10.451 4.895 ( 11.742 12.595 5.753) 18.155 5.277 ( 25.976 -3.891 8.905) 27.735 5.574 ( 22.136 9.688 -4.790) 24.633 5.829 ( 20.445 9.807 8.088) 24.075 6.164 ( -10.077 6.668 0.375) 12.089 6.304 ( 8.754 -2.347 -8.196) 12.220 6.522 ( 9.700 7.814 6.221) 13.923 7.289 ( -11.013 -17.597 -12.066) 24.011 7.417 ( -11.397 -4.257 -11.117) 16.480 7.947 ( -10.254 -0.442 5.206) 11.508 8.227 ( -13.812 1.791 13.542) 19.426 8.716 ( -8.022 10.323 7.969) 15.311 9.374 ( 5.194 2.611 -1.651) 6.043 9.604 ( -2.308 -9.160 -8.246) 12.540 9.935 ( 0.523 2.043 7.558) 7.846 10.166 ( -14.278 -4.131 -3.489) 15.268 10.531 ( -11.491 2.938 2.917) 12.214 10.701 ( -1.960 -0.738 -3.775) 4.317 10.821 ( -17.386 -1.145 -0.167) 17.424 11.069 ( 0.910 3.934 0.768) 4.110 11.297 ( -4.437 -6.623 -3.450) 8.686 11.770 ( 7.577 3.457 -7.815) 11.421 12.034 ( -0.683 0.644 -5.609) 5.687 12.240 ( 6.421 1.263 0.472) 6.561 12.363 ( 2.562 1.147 5.586) 6.252 12.487 ( 3.255 0.505 4.563) 5.628 13.060 ( 7.122 5.375 -19.533) 21.474 13.080 ( 3.138 1.193 -7.885) 8.570 14.019 ( 1.746 4.429 25.718) 26.155 14.430 ( -0.151 2.650 0.315) 2.673 15.058 ( -1.343 -1.081 0.503) 1.796 16.361 ( -7.407 -7.859 -0.432) 10.808 16.732 ( -4.751 2.227 -15.174) 16.056 17.104 ( -17.387 3.097 -3.052) 17.923 18.476 ( -21.819 -13.752 22.847) 34.456 20.224 ( 13.070 3.790 10.037) 16.909 20.818 ( 0.099 2.739 4.226) 5.037 22.197 ( 13.839 4.802 -20.693) 25.353 22.839 ( 9.948 -5.751 12.034) 16.639 23.356 ( -2.552 5.762 -1.682) 6.523 23.399 ( 1.048 -2.594 -0.663) 2.875 23.634 ( -3.818 -4.285 -5.322) 7.827 23.969 ( 6.750 -1.228 0.279) 6.866 24.152 ( -9.718 0.274 -0.690) 9.746 24.267 ( -12.584 -3.316 1.458) 13.095 24.974 ( 20.665 5.627 -5.604) 22.139 30.753 ( 0.996 -0.237 -0.808) 1.304 30.783 ( -0.792 0.143 -0.376) 0.888 30.925 ( -2.463 -1.667 -0.426) 3.005 31.013 ( -3.918 -4.229 2.425) 6.254 31.230 ( -8.328 -2.112 1.156) 8.669 31.551 ( 7.204 1.144 0.871) 7.347 31.731 ( 2.579 4.353 -0.067) 5.060 32.033 ( -3.074 1.299 -0.256) 3.348 33.661 ( 3.837 -2.016 -5.664) 7.132 33.712 ( 3.782 -2.873 -4.217) 6.352 34.141 ( 7.683 1.667 -6.295) 10.071 34.395 ( -3.258 -0.809 -6.654) 7.453 34.938 ( -0.642 5.986 -3.162) 6.800 35.269 ( -0.317 10.087 8.542) 13.222 35.756 ( -8.266 -9.529 5.854) 13.907 36.440 ( 6.361 -1.065 11.370) 13.072 ======================= Grid point 103 (34/59) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 18.963 -0.000 -14.618) 23.943 1.896 ( 1.940 -0.000 -12.349) 12.500 2.126 ( 23.824 0.000 -5.466) 24.443 2.379 ( 13.556 0.000 1.326) 13.621 2.718 ( 7.695 -0.000 -3.238) 8.349 3.098 ( 3.514 0.000 6.920) 7.761 3.201 ( 11.430 0.000 11.406) 16.148 3.570 ( 2.828 -0.000 -2.001) 3.464 4.162 ( 8.418 0.000 -2.207) 8.702 4.499 ( 4.016 0.000 4.794) 6.254 5.099 ( 10.449 0.000 6.015) 12.057 5.380 ( 21.371 0.000 6.303) 22.281 5.555 ( 31.031 0.000 -0.440) 31.034 5.962 ( 1.296 -0.000 -3.015) 3.282 6.212 ( 3.537 0.000 0.375) 3.557 6.332 ( 4.128 0.000 10.487) 11.270 6.728 ( -0.193 -0.000 -1.338) 1.352 6.943 ( -3.023 0.000 1.568) 3.406 7.187 ( -13.989 -0.000 -18.414) 23.126 7.965 ( -2.725 -0.000 0.046) 2.725 8.452 ( -12.319 0.000 12.735) 17.718 8.871 ( -3.779 0.000 3.364) 5.059 9.375 ( -6.676 -0.000 0.839) 6.729 9.456 ( 4.322 0.000 -0.353) 4.336 10.044 ( -3.255 0.000 1.982) 3.811 10.119 ( -14.200 -0.000 -0.222) 14.201 10.569 ( 4.723 0.000 -1.578) 4.980 10.594 ( -10.691 -0.000 -10.671) 15.106 10.843 ( -16.574 -0.000 5.798) 17.559 11.085 ( 2.081 -0.000 -5.637) 6.009 11.165 ( 1.784 -0.000 -3.611) 4.028 11.695 ( 4.781 -0.000 -2.030) 5.194 11.962 ( -7.334 -0.000 -3.281) 8.035 12.219 ( 7.020 0.000 -2.769) 7.546 12.463 ( 2.136 0.000 4.445) 4.932 12.587 ( 5.012 0.000 5.299) 7.294 12.761 ( 8.336 -0.000 -18.847) 20.608 13.014 ( 0.395 -0.000 -3.950) 3.970 14.335 ( 1.698 0.000 6.707) 6.919 14.515 ( 0.943 0.000 7.904) 7.960 15.109 ( -3.335 0.000 10.022) 10.562 16.312 ( -5.330 -0.000 -0.477) 5.352 16.453 ( -5.700 -0.000 -20.513) 21.290 17.074 ( -13.129 -0.000 -2.726) 13.409 18.798 ( -17.840 0.000 29.327) 34.327 20.425 ( 7.470 0.000 12.608) 14.655 20.910 ( 1.657 0.000 3.764) 4.113 21.895 ( 13.846 -0.000 -20.490) 24.729 22.994 ( 6.323 0.000 11.678) 13.280 23.357 ( 2.882 0.000 -0.815) 2.995 23.387 ( -3.416 -0.000 -5.997) 6.901 23.474 ( -1.116 -0.000 -6.241) 6.340 23.968 ( 8.826 0.000 0.890) 8.871 24.128 ( -11.807 -0.000 -1.707) 11.930 24.289 ( -13.278 -0.000 3.289) 13.680 24.899 ( 19.086 -0.000 -8.839) 21.034 30.732 ( -0.171 -0.000 -1.096) 1.110 30.783 ( 0.183 0.000 -0.067) 0.195 30.910 ( -1.599 -0.000 -0.001) 1.599 31.024 ( -2.592 0.000 2.499) 3.600 31.239 ( -6.988 -0.000 1.615) 7.172 31.579 ( 5.252 0.000 1.833) 5.563 31.750 ( 2.224 -0.000 -1.476) 2.670 32.039 ( -2.575 -0.000 -0.147) 2.579 33.518 ( 0.495 -0.000 -8.192) 8.207 33.639 ( 8.057 -0.000 -3.768) 8.895 34.047 ( 5.251 -0.000 -7.724) 9.340 34.267 ( 0.432 -0.000 -7.867) 7.879 34.995 ( 0.287 0.000 4.333) 4.343 35.398 ( 0.543 0.000 3.286) 3.331 35.802 ( -7.167 0.000 5.533) 9.054 36.649 ( -0.351 0.000 14.066) 14.071 ======================= Grid point 108 (35/59) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 8.329 8.329 0.000) 11.779 2.035 ( 3.110 3.110 0.000) 4.398 2.402 ( 2.358 2.358 0.000) 3.335 2.506 ( 17.398 17.398 0.000) 24.604 3.129 ( -17.118 -17.118 -0.000) 24.209 3.446 ( 0.087 0.087 0.000) 0.123 3.531 ( -23.809 -23.809 -0.000) 33.671 3.938 ( 11.337 11.337 0.000) 16.033 4.483 ( 4.817 4.817 0.000) 6.812 4.817 ( 1.560 1.559 0.000) 2.205 4.890 ( 0.977 0.977 0.000) 1.382 5.153 ( 4.968 4.968 0.000) 7.026 5.364 ( 25.134 25.134 0.000) 35.544 5.378 ( 9.866 9.866 0.000) 13.952 5.656 ( 11.210 11.210 0.000) 15.853 6.717 ( 1.356 1.356 0.000) 1.917 7.172 ( 0.677 0.677 0.000) 0.957 7.246 ( 0.193 0.193 0.000) 0.273 7.508 ( -1.312 -1.312 -0.000) 1.856 7.714 ( -5.478 -5.478 -0.000) 7.748 8.083 ( 7.270 7.270 0.000) 10.281 8.201 ( -24.962 -24.962 -0.000) 35.301 9.368 ( 10.719 10.719 0.000) 15.158 9.774 ( 0.089 0.089 0.000) 0.126 10.079 ( -9.932 -9.932 -0.000) 14.046 10.327 ( -12.357 -12.357 -0.000) 17.475 10.338 ( -1.720 -1.720 -0.000) 2.433 10.605 ( 7.326 7.326 0.000) 10.361 10.653 ( -13.015 -13.015 -0.000) 18.406 11.140 ( 5.258 5.258 0.000) 7.436 11.362 ( -10.192 -10.192 -0.000) 14.414 11.836 ( 11.474 11.474 0.000) 16.227 11.982 ( 4.267 4.267 0.000) 6.034 12.213 ( -0.689 -0.689 -0.000) 0.975 12.253 ( 1.759 1.759 0.000) 2.488 12.547 ( -0.761 -0.761 -0.000) 1.076 13.068 ( 15.783 15.783 0.000) 22.321 13.133 ( -1.719 -1.719 -0.000) 2.432 13.756 ( -1.501 -1.501 -0.000) 2.123 14.373 ( 2.931 2.931 0.000) 4.144 15.070 ( -0.904 -0.904 -0.000) 1.278 16.543 ( -3.966 -3.966 -0.000) 5.609 16.767 ( -0.471 -0.471 -0.000) 0.666 16.900 ( -8.018 -8.018 -0.000) 11.340 18.557 ( -25.547 -25.547 -0.000) 36.128 20.069 ( 22.182 22.182 0.000) 31.370 20.729 ( -4.803 -4.803 -0.000) 6.793 22.286 ( 6.408 6.408 0.000) 9.062 23.049 ( 0.461 0.461 0.000) 0.653 23.231 ( 3.129 3.129 0.000) 4.426 23.523 ( -3.419 -3.419 -0.000) 4.835 23.605 ( -2.460 -2.460 -0.000) 3.479 24.004 ( -4.785 -4.785 -0.000) 6.766 24.129 ( 2.395 2.395 0.000) 3.386 24.307 ( -7.886 -7.886 -0.000) 11.153 24.990 ( 13.605 13.605 0.000) 19.240 30.774 ( 1.025 1.025 0.000) 1.450 30.782 ( -0.726 -0.726 -0.000) 1.027 30.939 ( -1.538 -1.538 -0.000) 2.175 31.087 ( -8.308 -8.308 -0.000) 11.750 31.243 ( -7.017 -7.017 -0.000) 9.924 31.582 ( 6.690 6.690 0.000) 9.461 31.599 ( 5.386 5.386 0.000) 7.617 31.978 ( -0.051 -0.051 -0.000) 0.072 33.791 ( -2.975 -2.975 -0.000) 4.208 33.822 ( 3.148 3.148 0.000) 4.452 34.233 ( -1.870 -1.870 -0.000) 2.644 34.496 ( -0.727 -0.727 -0.000) 1.029 34.777 ( 5.826 5.826 0.000) 8.240 34.855 ( 7.478 7.478 0.000) 10.575 35.901 ( -8.105 -8.105 -0.000) 11.463 36.453 ( 2.395 2.395 0.000) 3.387 ======================= Grid point 110 (36/59) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 11.456 8.996 3.913) 15.082 2.036 ( 9.349 5.354 -9.340) 14.258 2.447 ( -4.751 -4.310 5.443) 8.413 2.601 ( 5.145 0.209 -4.646) 6.936 3.026 ( 1.802 -11.159 11.991) 16.479 3.225 ( -8.467 -12.363 -3.804) 15.459 3.402 ( 7.049 -10.311 3.227) 12.900 4.113 ( 8.024 12.283 1.877) 14.791 4.312 ( 18.779 -21.741 -10.760) 30.677 4.723 ( 12.505 -6.490 -5.286) 15.048 4.868 ( 5.151 13.565 -3.826) 15.007 5.394 ( -4.476 24.402 -2.991) 24.989 5.543 ( 7.841 8.972 7.301) 13.974 5.752 ( 18.893 19.383 7.083) 27.978 5.885 ( 11.241 16.779 1.680) 20.266 6.572 ( 13.017 -12.019 -11.585) 21.169 6.959 ( 19.384 -11.457 2.240) 22.628 7.157 ( -11.247 3.491 -23.593) 26.368 7.368 ( -10.518 2.601 -10.974) 15.422 7.895 ( -7.298 -10.652 16.179) 20.700 8.012 ( -17.311 -4.991 16.553) 24.466 8.433 ( -5.573 9.042 19.028) 21.792 9.461 ( 6.105 1.476 0.520) 6.303 9.677 ( -2.177 -11.322 -8.344) 14.232 9.863 ( -14.636 -1.896 -4.820) 15.525 10.151 ( -5.590 -11.393 1.742) 12.809 10.344 ( -8.760 1.504 -0.236) 8.891 10.598 ( -13.399 -6.603 6.891) 16.451 10.707 ( 3.381 6.487 -3.098) 7.945 11.134 ( 8.795 1.558 -3.607) 9.632 11.297 ( -4.766 -2.351 1.426) 5.503 11.838 ( 6.852 -0.734 -6.367) 9.382 11.974 ( -3.316 4.760 -8.427) 10.231 12.294 ( 5.721 3.374 4.828) 8.211 12.361 ( 1.818 3.097 5.639) 6.686 12.508 ( 1.559 0.402 -1.017) 1.905 13.063 ( 8.620 8.918 -20.581) 24.029 13.093 ( -0.918 -1.269 -2.665) 3.091 13.987 ( 5.674 7.295 22.288) 24.129 14.406 ( 2.365 3.157 -1.348) 4.168 15.062 ( -0.956 -1.337 1.042) 1.946 16.415 ( -4.804 -10.161 -1.596) 11.352 16.659 ( -1.995 0.614 -14.253) 14.406 16.849 ( -16.652 -2.649 1.920) 16.971 18.440 ( -18.079 -18.313 23.185) 34.638 20.362 ( 16.889 8.127 8.932) 20.762 20.725 ( -6.463 1.309 3.833) 7.627 22.235 ( 6.077 6.218 -16.856) 18.966 23.070 ( 7.897 -3.556 5.282) 10.144 23.272 ( 3.721 3.482 -0.681) 5.141 23.476 ( 0.241 -3.722 0.104) 3.731 23.567 ( -6.160 2.472 -4.849) 8.220 23.955 ( -7.339 -3.909 1.442) 8.440 24.159 ( 4.353 0.322 0.836) 4.444 24.176 ( -10.872 -7.530 -1.938) 13.367 25.118 ( 17.017 11.399 -5.928) 21.323 30.763 ( -0.973 -0.856 -1.073) 1.683 30.785 ( 1.774 0.556 -0.013) 1.859 30.911 ( -3.469 -2.318 0.004) 4.172 31.012 ( -5.598 -5.377 2.443) 8.137 31.168 ( -7.941 -5.484 1.517) 9.768 31.630 ( 7.362 2.010 0.139) 7.633 31.693 ( 2.576 6.280 -0.009) 6.787 31.983 ( -1.502 0.764 0.083) 1.687 33.697 ( -2.345 -3.420 -6.398) 7.625 33.830 ( 7.221 0.314 -2.453) 7.633 34.158 ( 0.348 2.413 -6.966) 7.380 34.401 ( -0.030 -2.282 -7.708) 8.039 34.856 ( 3.694 7.634 -0.093) 8.481 35.148 ( 3.482 8.990 15.601) 18.340 35.781 ( -8.458 -9.792 1.019) 12.979 36.520 ( 4.303 0.871 6.137) 7.545 ======================= Grid point 111 (37/59) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 17.840 6.019 -11.066) 21.840 1.894 ( 4.132 -0.235 -13.163) 13.799 2.413 ( -0.160 -5.530 3.282) 6.432 2.573 ( 5.257 -2.171 1.656) 5.924 2.890 ( 5.761 -15.498 -6.977) 17.946 3.122 ( -1.697 -10.220 10.004) 14.401 3.377 ( 11.527 2.997 -0.832) 11.939 3.822 ( 14.722 -17.863 -11.886) 26.021 4.294 ( 11.429 3.083 2.291) 12.057 4.516 ( 2.856 -0.809 -4.772) 5.619 5.038 ( -5.752 18.089 -9.638) 21.288 5.620 ( 15.844 8.072 0.288) 17.785 5.807 ( 6.404 6.780 9.567) 13.361 6.019 ( 2.121 6.793 -2.379) 7.503 6.091 ( 13.827 6.034 -7.883) 17.022 6.258 ( 4.575 4.228 5.297) 8.177 6.824 ( -10.824 -5.381 -17.323) 21.123 6.981 ( 11.549 4.485 -0.117) 12.390 7.187 ( 5.950 -7.304 -0.649) 9.443 7.963 ( -4.134 -4.352 4.286) 7.375 8.271 ( -14.854 -2.136 15.928) 21.884 8.723 ( -11.970 -2.683 11.791) 17.015 9.387 ( 1.538 -5.831 2.696) 6.605 9.525 ( 1.058 -1.149 -0.107) 1.565 9.882 ( -12.204 5.704 0.986) 13.507 10.047 ( -3.092 -5.604 -0.415) 6.414 10.344 ( -14.206 2.424 -4.525) 15.105 10.594 ( -14.129 -4.764 2.085) 15.055 10.723 ( 5.739 3.443 -0.280) 6.699 11.121 ( 6.057 3.320 -5.815) 9.029 11.292 ( 7.755 -4.807 4.736) 10.281 11.737 ( 0.607 0.395 -5.123) 5.174 11.875 ( -4.593 -0.421 -7.333) 8.662 12.297 ( 3.727 -1.333 -2.773) 4.832 12.459 ( 0.729 3.657 1.126) 3.895 12.611 ( 3.268 4.009 5.451) 7.514 12.826 ( 5.465 3.386 -18.217) 19.319 13.020 ( -1.435 -1.927 -3.881) 4.565 14.367 ( 5.685 2.713 2.867) 6.921 14.502 ( 6.715 9.935 12.324) 17.195 15.091 ( -1.620 -2.106 8.342) 8.755 16.281 ( -3.514 -5.390 -1.054) 6.520 16.402 ( -3.763 -1.381 -17.245) 17.705 16.861 ( -18.073 -1.515 3.099) 18.399 18.686 ( -10.931 -9.846 31.858) 35.090 20.540 ( 8.484 -1.700 10.596) 13.680 20.856 ( -4.343 4.826 4.403) 7.845 21.999 ( 7.042 4.271 -21.668) 23.180 23.110 ( 6.181 -1.389 4.664) 7.867 23.296 ( 1.603 4.105 -3.633) 5.711 23.425 ( 1.320 -3.017 -0.530) 3.336 23.506 ( 0.285 -0.760 -5.154) 5.218 23.932 ( -9.499 -1.764 0.067) 9.661 24.074 ( -11.903 -3.871 0.790) 12.541 24.184 ( 4.691 -0.198 1.889) 5.061 25.114 ( 17.843 6.279 -10.328) 21.551 30.733 ( -0.678 -0.840 -0.983) 1.460 30.791 ( 1.539 0.402 -0.033) 1.591 30.890 ( -2.844 -1.322 0.736) 3.221 30.998 ( -4.334 -3.045 2.791) 5.988 31.143 ( -8.800 -2.738 2.600) 9.576 31.651 ( 5.902 0.863 0.118) 5.966 31.750 ( 1.470 3.183 -1.240) 3.719 32.001 ( -1.714 0.834 0.800) 2.067 33.538 ( -0.563 -2.417 -8.062) 8.435 33.767 ( 8.712 -0.977 -4.679) 9.937 34.080 ( 0.938 1.706 -8.386) 8.609 34.252 ( -1.460 -0.114 -8.138) 8.269 34.988 ( 5.184 6.683 4.038) 9.372 35.418 ( 2.310 -0.219 8.528) 8.838 35.715 ( -8.720 -3.455 4.581) 10.438 36.661 ( 2.746 1.342 9.823) 10.287 ======================= Grid point 112 (38/59) ======================= q-point: (-0.12 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 20.126 -0.000 -22.315) 30.050 1.706 ( 0.539 -0.000 -9.922) 9.937 2.361 ( 26.294 -0.000 -12.201) 28.987 2.537 ( 3.287 0.000 3.618) 4.889 2.631 ( 1.636 -0.000 -10.485) 10.612 3.196 ( -7.731 0.000 8.859) 11.758 3.383 ( 3.591 0.000 -0.042) 3.592 3.601 ( 5.291 -0.000 -2.766) 5.971 4.259 ( 4.296 -0.000 -2.672) 5.059 4.538 ( -4.557 -0.000 -4.507) 6.409 5.019 ( -14.594 -0.000 -6.616) 16.024 5.564 ( 5.205 -0.000 -11.106) 12.266 5.710 ( 4.757 -0.000 -12.680) 13.543 6.054 ( 10.100 0.000 5.663) 11.579 6.263 ( 2.608 -0.000 -1.391) 2.955 6.413 ( -3.755 0.000 11.189) 11.802 6.632 ( -3.584 -0.000 -0.459) 3.614 6.923 ( 9.221 -0.000 -10.116) 13.688 7.250 ( 16.189 0.000 7.538) 17.858 7.847 ( -5.763 -0.000 -7.755) 9.662 8.443 ( -12.197 0.000 10.729) 16.244 8.852 ( -9.479 0.000 9.628) 13.511 9.427 ( 9.854 0.000 3.559) 10.477 9.575 ( -0.159 0.000 7.360) 7.361 9.953 ( -7.695 -0.000 -1.331) 7.809 10.042 ( -4.119 0.000 6.867) 8.007 10.244 ( -10.783 -0.000 -7.865) 13.346 10.578 ( -1.304 -0.000 -2.274) 2.621 10.812 ( -7.316 0.000 8.069) 10.892 11.000 ( 6.200 -0.000 -9.372) 11.237 11.308 ( 15.410 0.000 1.369) 15.471 11.730 ( -3.028 0.000 2.991) 4.257 11.777 ( -9.670 -0.000 -4.050) 10.484 12.256 ( 3.484 -0.000 -1.840) 3.940 12.432 ( -3.271 -0.000 -8.297) 8.918 12.637 ( 4.286 -0.000 -3.910) 5.802 12.730 ( 5.569 0.000 0.245) 5.574 12.946 ( -2.269 -0.000 -2.877) 3.664 14.371 ( 0.693 -0.000 -0.603) 0.919 14.675 ( 10.391 0.000 -0.786) 10.421 15.342 ( 0.719 0.000 23.997) 24.007 16.076 ( 0.357 -0.000 -21.109) 21.112 16.298 ( -3.528 0.000 4.362) 5.610 16.904 ( -13.998 -0.000 4.328) 14.652 19.086 ( -5.497 0.000 28.695) 29.217 20.669 ( 4.557 0.000 7.677) 8.928 20.888 ( -2.443 -0.000 -5.943) 6.426 21.751 ( 2.833 -0.000 -14.092) 14.374 23.167 ( 1.108 0.000 2.557) 2.786 23.242 ( -1.159 -0.000 -4.900) 5.036 23.393 ( 3.820 0.000 -1.536) 4.117 23.432 ( 4.184 -0.000 -2.576) 4.913 23.902 ( -11.334 -0.000 -1.752) 11.469 24.102 ( -9.042 0.000 5.363) 10.513 24.216 ( 3.677 0.000 2.466) 4.428 24.988 ( 16.838 -0.000 -11.318) 20.288 30.718 ( -0.080 -0.000 -0.308) 0.318 30.793 ( 1.242 0.000 -0.142) 1.250 30.894 ( -1.723 0.000 0.749) 1.879 31.015 ( -4.078 0.000 2.284) 4.674 31.170 ( -8.685 -0.000 3.222) 9.263 31.660 ( 3.796 0.000 0.288) 3.807 31.737 ( 1.159 -0.000 -3.307) 3.504 32.026 ( -0.559 0.000 1.347) 1.458 33.421 ( -0.475 -0.000 -4.401) 4.427 33.676 ( 7.582 -0.000 -6.060) 9.706 33.961 ( 0.145 -0.000 -7.143) 7.145 34.162 ( -2.536 -0.000 -4.504) 5.169 35.112 ( 6.148 0.000 3.788) 7.222 35.453 ( 1.029 0.000 1.921) 2.179 35.792 ( -5.725 0.000 5.229) 7.754 36.817 ( 1.475 0.000 8.137) 8.270 ======================= Grid point 118 (39/59) ======================= q-point: ( 0.62 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 9.854 9.854 -4.270) 14.575 1.942 ( 5.805 5.805 -15.591) 17.621 2.406 ( -6.418 -6.418 -0.161) 9.078 2.585 ( -6.881 -6.881 9.389) 13.522 3.050 ( -9.923 -9.923 2.048) 14.181 3.228 ( 2.208 2.208 2.910) 4.268 3.501 ( -0.253 -0.253 0.864) 0.935 4.253 ( 5.962 5.962 -4.363) 9.494 4.282 ( -5.270 -5.270 -15.766) 17.439 4.530 ( 10.194 10.194 -19.334) 24.118 4.706 ( 0.347 0.347 -9.111) 9.124 5.675 ( 13.635 13.635 15.916) 25.003 5.748 ( 11.200 11.200 -3.627) 16.250 5.973 ( 8.577 8.577 -1.609) 12.236 6.143 ( 10.016 10.016 13.092) 19.289 6.427 ( -5.402 -5.402 -17.960) 19.517 6.622 ( 0.292 0.292 -21.465) 21.469 7.099 ( 1.468 1.468 -6.280) 6.615 7.290 ( 8.935 8.935 -0.325) 12.640 7.959 ( -9.008 -9.008 16.070) 20.507 8.161 ( -7.627 -7.627 13.007) 16.897 8.695 ( -8.686 -8.686 21.695) 24.931 9.477 ( -5.548 -5.548 0.323) 7.852 9.521 ( -0.081 -0.081 0.725) 0.734 9.709 ( 0.038 0.038 -1.173) 1.174 10.105 ( -7.901 -7.901 1.397) 11.261 10.197 ( -4.592 -4.592 -4.958) 8.170 10.515 ( -12.264 -12.264 7.680) 18.968 10.753 ( 8.406 8.406 -5.397) 13.056 11.139 ( 5.286 5.286 -5.883) 9.513 11.393 ( 3.880 3.880 8.580) 10.185 11.755 ( -5.836 -5.836 -7.068) 10.866 11.823 ( 3.134 3.134 -8.020) 9.163 12.353 ( -0.720 -0.720 -4.132) 4.256 12.411 ( 2.306 2.306 -0.668) 3.329 12.602 ( 4.892 4.892 5.867) 9.071 12.837 ( 4.800 4.800 -17.879) 19.125 13.025 ( -2.597 -2.597 -3.145) 4.836 14.403 ( 1.934 1.934 -2.740) 3.872 14.459 ( 14.568 14.568 18.015) 27.368 15.099 ( -1.492 -1.492 7.795) 8.076 16.317 ( -1.688 -1.688 -8.166) 8.508 16.388 ( -4.479 -4.479 -10.730) 12.460 16.717 ( -12.831 -12.831 7.390) 19.593 18.692 ( -10.537 -10.537 32.932) 36.146 20.690 ( 5.529 5.529 11.126) 13.599 20.707 ( -2.405 -2.405 3.388) 4.801 22.011 ( 5.380 5.380 -21.833) 23.120 23.136 ( 1.630 1.630 -1.818) 2.936 23.382 ( 3.735 3.735 3.318) 6.238 23.388 ( -3.454 -3.454 -5.826) 7.603 23.507 ( 3.506 3.506 -2.228) 5.436 23.894 ( -7.282 -7.282 4.050) 11.066 23.985 ( -9.560 -9.560 -3.276) 13.911 24.240 ( 3.714 3.714 1.744) 5.535 25.195 ( 12.822 12.822 -10.602) 21.004 30.734 ( -0.864 -0.864 -0.790) 1.455 30.806 ( 1.359 1.359 -0.262) 1.939 30.874 ( -2.858 -2.858 1.209) 4.219 30.989 ( -4.195 -4.195 2.887) 6.598 31.098 ( -6.767 -6.767 2.554) 9.905 31.707 ( 3.276 3.276 -1.218) 4.790 31.717 ( 2.981 2.981 -0.507) 4.246 31.982 ( -0.109 -0.109 1.285) 1.294 33.553 ( -1.927 -1.927 -7.765) 8.229 33.852 ( 3.962 3.962 -5.417) 7.794 34.055 ( 0.046 0.046 -6.732) 6.732 34.245 ( -0.648 -0.648 -10.192) 10.233 34.974 ( 7.768 7.768 3.877) 11.650 35.442 ( 2.657 2.657 15.399) 15.851 35.674 ( -7.755 -7.755 0.027) 10.967 36.672 ( 2.529 2.529 7.951) 8.719 ======================= Grid point 120 (40/59) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 16.838 3.229 -22.325) 28.149 1.765 ( 9.376 3.630 -9.567) 13.878 2.352 ( -7.503 4.100 -3.578) 9.268 2.671 ( -3.110 -8.053 10.305) 13.443 2.892 ( 9.510 -11.933 -7.487) 16.997 3.161 ( -4.163 -9.154 -1.292) 10.139 3.450 ( 3.597 -2.271 -3.927) 5.789 3.792 ( 9.343 -11.880 -12.957) 19.908 4.196 ( -15.595 14.490 -22.273) 30.810 4.449 ( 6.288 -4.551 -8.488) 11.502 4.719 ( -10.982 12.717 -3.827) 17.233 5.624 ( -2.003 -9.576 -14.117) 17.176 5.732 ( -4.912 -0.574 -12.046) 13.021 6.094 ( 4.301 5.802 -6.365) 9.627 6.222 ( 4.465 5.202 2.851) 7.424 6.429 ( -0.402 2.045 -1.404) 2.513 6.596 ( 11.185 11.354 15.608) 22.308 7.020 ( 10.671 6.675 -11.628) 17.136 7.392 ( 10.556 6.314 -1.501) 12.392 7.944 ( -1.681 -19.529 2.280) 19.733 8.225 ( -19.905 0.248 10.000) 22.277 8.857 ( -1.843 -9.400 17.420) 19.880 9.514 ( -2.655 2.839 -1.525) 4.176 9.587 ( 7.006 -1.053 11.067) 13.140 9.789 ( -5.622 5.460 3.230) 8.477 10.012 ( -5.798 -4.927 5.044) 9.129 10.123 ( -6.295 -1.406 0.585) 6.476 10.536 ( -5.236 -2.638 7.768) 9.732 10.757 ( 4.040 5.115 -5.030) 8.233 11.114 ( 5.510 -0.974 -3.351) 6.522 11.530 ( 6.097 -0.175 1.802) 6.360 11.589 ( -3.815 -5.536 -2.383) 7.133 11.748 ( -0.510 5.026 -6.676) 8.372 12.277 ( 0.113 -1.823 -2.587) 3.167 12.357 ( -5.462 0.810 -6.438) 8.482 12.693 ( 6.223 2.400 -6.197) 9.104 12.751 ( 3.537 5.462 -0.097) 6.508 12.935 ( -3.125 -3.527 -2.197) 5.200 14.380 ( 1.076 0.503 -1.754) 2.119 14.768 ( 12.648 9.608 -1.913) 15.998 15.365 ( 4.877 3.272 26.468) 27.111 16.070 ( 2.274 2.603 -19.753) 20.053 16.313 ( -3.152 -6.687 5.950) 9.489 16.715 ( -17.110 -6.430 9.334) 20.524 19.091 ( -3.213 -5.942 33.108) 33.790 20.703 ( 1.015 1.331 -0.736) 1.828 20.855 ( -1.804 -1.348 3.014) 3.762 21.742 ( 1.766 3.628 -21.000) 21.385 23.135 ( -0.062 3.164 -1.645) 3.566 23.261 ( -1.488 -4.169 -2.265) 4.973 23.446 ( 3.557 0.531 0.560) 3.640 23.502 ( 5.695 2.797 -4.774) 7.940 23.811 ( -7.163 -6.969 -1.105) 10.055 23.926 ( -13.713 -2.059 5.299) 14.845 24.312 ( 6.948 1.990 2.631) 7.692 25.153 ( 13.401 6.855 -12.214) 19.385 30.721 ( 0.037 -0.206 -0.027) 0.211 30.812 ( 1.749 0.251 -0.251) 1.784 30.871 ( -2.506 -0.886 1.466) 3.035 30.980 ( -4.188 -3.304 2.557) 5.916 31.068 ( -8.727 -3.735 3.151) 10.002 31.703 ( 3.280 0.928 -1.847) 3.877 31.735 ( 0.857 1.849 -2.592) 3.298 32.016 ( 0.068 0.604 2.450) 2.524 33.428 ( -0.615 -1.368 -5.269) 5.478 33.776 ( 6.140 0.509 -7.542) 9.739 33.951 ( -1.650 -0.492 -6.723) 6.940 34.115 ( -2.511 0.442 -6.372) 6.864 35.150 ( 8.823 8.306 3.742) 12.682 35.535 ( 0.911 -8.099 1.596) 8.305 35.693 ( -6.457 1.937 7.774) 10.290 36.830 ( 2.786 2.297 8.274) 9.027 ======================= Grid point 121 (41/59) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 17.533 -0.000 -25.911) 31.286 1.658 ( 11.869 -0.000 -9.617) 15.276 2.310 ( -7.178 -0.000 -10.799) 12.967 2.529 ( 19.908 -0.000 -19.724) 28.024 2.680 ( 3.772 0.000 2.986) 4.811 3.092 ( -16.499 -0.000 -3.539) 16.874 3.358 ( -1.783 -0.000 -4.553) 4.890 3.612 ( 4.930 -0.000 -3.972) 6.331 4.082 ( -15.269 -0.000 -19.888) 25.073 4.169 ( -8.172 -0.000 -6.549) 10.473 4.725 ( -22.210 -0.000 -7.492) 23.440 5.284 ( -16.197 -0.000 -14.209) 21.546 5.638 ( 9.455 -0.000 -13.536) 16.511 5.903 ( -1.297 -0.000 -5.961) 6.101 6.318 ( -0.461 0.000 0.597) 0.754 6.500 ( -8.278 -0.000 1.164) 8.360 6.742 ( 5.890 -0.000 -13.464) 14.696 7.072 ( 21.441 0.000 16.550) 27.086 7.345 ( 8.894 -0.000 -6.903) 11.258 7.860 ( 2.611 0.000 7.397) 7.845 8.360 ( -19.870 -0.000 7.426) 21.212 8.949 ( 7.032 0.000 2.883) 7.600 9.518 ( -6.976 -0.000 -7.698) 10.389 9.670 ( 7.622 0.000 7.865) 10.952 9.867 ( -7.644 0.000 5.562) 9.454 10.182 ( 5.337 0.000 12.486) 13.579 10.260 ( -3.342 0.000 19.701) 19.982 10.560 ( 7.585 -0.000 -4.471) 8.805 10.802 ( -5.896 0.000 3.407) 6.810 11.016 ( 8.005 0.000 -1.493) 8.143 11.468 ( 6.577 -0.000 -4.876) 8.187 11.551 ( -17.443 -0.000 1.560) 17.513 11.767 ( 5.068 0.000 1.072) 5.180 12.243 ( -4.926 -0.000 0.267) 4.933 12.281 ( -0.108 -0.000 -5.180) 5.181 12.615 ( 2.261 -0.000 -6.227) 6.625 12.735 ( -0.540 -0.000 -6.306) 6.329 12.918 ( 0.845 0.000 2.203) 2.360 14.380 ( 0.391 0.000 1.639) 1.685 14.751 ( 9.042 -0.000 -6.124) 10.921 15.765 ( 8.380 -0.000 -4.105) 9.331 15.875 ( 6.671 0.000 13.686) 15.225 16.364 ( 0.472 0.000 6.798) 6.814 16.826 ( -14.617 0.000 11.367) 18.516 19.498 ( 6.156 0.000 24.494) 25.256 20.698 ( -0.618 -0.000 -14.566) 14.579 20.751 ( -1.654 -0.000 -0.423) 1.707 21.485 ( -9.582 -0.000 -16.730) 19.280 23.171 ( 0.331 0.000 2.840) 2.859 23.240 ( -2.657 0.000 4.735) 5.430 23.397 ( 6.891 -0.000 -8.591) 11.013 23.473 ( 5.302 0.000 -0.681) 5.345 23.740 ( -8.134 -0.000 -1.554) 8.281 24.014 ( -15.358 0.000 7.693) 17.177 24.371 ( 8.712 0.000 3.142) 9.261 25.022 ( 13.194 -0.000 -10.870) 17.095 30.723 ( 0.701 0.000 0.316) 0.769 30.809 ( 1.599 0.000 -0.262) 1.620 30.887 ( -1.437 0.000 1.278) 1.923 30.986 ( -4.526 0.000 1.851) 4.889 31.097 ( -10.165 -0.000 3.932) 10.899 31.683 ( 1.242 -0.000 -1.788) 2.177 31.690 ( 0.930 -0.000 -4.390) 4.487 32.060 ( 1.038 0.000 2.382) 2.598 33.367 ( -1.362 -0.000 -1.285) 1.873 33.660 ( 6.266 -0.000 -7.807) 10.011 33.865 ( -2.231 -0.000 -3.323) 4.002 34.049 ( -6.205 -0.000 -2.959) 6.874 35.253 ( 9.920 0.000 0.143) 9.921 35.474 ( 0.834 -0.000 -0.773) 1.137 35.800 ( -5.242 0.000 4.968) 7.223 36.962 ( 5.014 0.000 5.806) 7.671 ======================= Grid point 128 (42/59) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 10.376 10.376 -25.503) 29.423 1.769 ( 12.308 12.308 -14.370) 22.571 2.189 ( -4.520 -4.520 -7.674) 9.988 2.690 ( -4.620 -4.620 -7.032) 9.598 2.817 ( -3.807 -3.807 -10.657) 11.940 2.963 ( -5.887 -5.887 -10.507) 13.406 3.337 ( -8.521 -8.521 -4.395) 12.827 3.717 ( -2.232 -2.232 -5.572) 6.404 3.744 ( 9.717 9.717 -17.660) 22.377 4.364 ( -7.381 -7.381 -7.942) 13.117 4.387 ( -5.406 -5.406 -16.658) 18.329 5.171 ( -16.407 -16.407 -14.465) 27.342 5.688 ( 4.042 4.042 -24.433) 25.093 5.936 ( 3.107 3.107 5.391) 6.955 6.259 ( 0.430 0.430 -5.510) 5.543 6.415 ( -3.370 -3.370 2.444) 5.355 6.788 ( 5.689 5.689 -13.565) 15.772 7.233 ( 16.120 16.120 16.235) 27.987 7.426 ( 3.850 3.850 -4.337) 6.961 7.957 ( -5.061 -5.061 5.194) 8.843 8.148 ( -10.877 -10.877 8.807) 17.726 9.064 ( 2.411 2.411 5.731) 6.669 9.405 ( 0.426 0.426 -7.968) 7.990 9.676 ( -11.180 -11.180 3.125) 16.117 9.876 ( 6.838 6.838 8.281) 12.731 10.183 ( 2.204 2.204 21.831) 22.052 10.251 ( -0.744 -0.744 17.017) 17.049 10.673 ( 5.799 5.799 7.705) 11.252 10.687 ( 1.711 1.711 -7.781) 8.149 11.158 ( 0.077 0.077 1.990) 1.993 11.372 ( -10.415 -10.415 0.024) 14.730 11.501 ( -3.951 -3.951 -10.753) 12.118 11.830 ( 10.734 10.734 1.839) 15.291 12.213 ( -3.677 -3.677 -2.071) 5.597 12.255 ( -0.958 -0.958 -1.630) 2.120 12.634 ( 2.309 2.309 -8.532) 9.135 12.715 ( -1.849 -1.849 -7.056) 7.525 12.935 ( 1.086 1.086 3.007) 3.377 14.384 ( 0.289 0.289 1.689) 1.737 14.813 ( 5.875 5.875 -6.946) 10.830 15.829 ( 3.286 3.286 -17.222) 17.838 15.926 ( 11.741 11.741 28.199) 32.724 16.394 ( -1.630 -1.630 8.190) 8.508 16.690 ( -12.312 -12.312 14.732) 22.808 19.572 ( 0.722 0.722 31.428) 31.445 20.603 ( 5.625 5.625 -14.532) 16.567 20.831 ( -6.809 -6.809 -1.911) 9.818 21.384 ( -3.513 -3.513 -24.512) 25.010 23.155 ( 1.637 1.637 3.743) 4.401 23.237 ( -3.472 -3.472 4.439) 6.619 23.461 ( 4.737 4.737 -9.813) 11.881 23.509 ( 3.803 3.803 0.509) 5.403 23.705 ( -5.190 -5.190 -1.472) 7.486 23.878 ( -8.271 -8.271 7.434) 13.860 24.435 ( 4.086 4.086 3.438) 6.723 25.117 ( 7.541 7.541 -11.085) 15.382 30.729 ( 0.581 0.581 0.339) 0.889 30.827 ( 1.091 1.091 -0.430) 1.601 30.871 ( -0.984 -0.984 1.886) 2.343 30.965 ( -3.582 -3.582 2.383) 5.597 31.006 ( -6.344 -6.344 2.831) 9.408 31.685 ( 1.320 1.320 -3.839) 4.269 31.702 ( 0.209 0.209 -3.194) 3.207 32.066 ( 0.741 0.741 2.945) 3.126 33.361 ( -0.950 -0.950 -2.160) 2.544 33.720 ( 3.833 3.833 -8.007) 9.670 33.848 ( -1.543 -1.543 -4.008) 4.564 33.988 ( -3.862 -3.862 -4.611) 7.148 35.316 ( 8.963 8.963 1.141) 12.726 35.507 ( -1.634 -1.634 -2.413) 3.341 35.746 ( -3.946 -3.946 6.613) 8.653 36.997 ( 3.666 3.666 7.859) 9.414 ======================= Grid point 129 (43/59) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 21.152 -0.000 -28.649) 35.611 1.600 ( 5.176 -0.000 -19.600) 20.272 1.913 ( -19.343 -0.000 -22.390) 29.588 2.396 ( 8.627 -0.000 -24.087) 25.586 2.548 ( -4.189 -0.000 -15.422) 15.981 2.773 ( -13.334 -0.000 -10.281) 16.837 3.219 ( -5.262 -0.000 -3.997) 6.608 3.636 ( 4.556 -0.000 -2.387) 5.143 3.714 ( -5.692 -0.000 -7.348) 9.295 4.047 ( 2.911 -0.000 -2.321) 3.723 4.286 ( -23.594 -0.000 -4.189) 23.963 4.928 ( -9.069 -0.000 -4.101) 9.953 5.181 ( -10.054 -0.000 -32.663) 34.176 6.017 ( 7.618 -0.000 -9.447) 12.135 6.112 ( -3.385 -0.000 -17.472) 17.797 6.501 ( 4.131 -0.000 -1.716) 4.474 6.583 ( -6.026 0.000 3.350) 6.895 7.407 ( 7.849 0.000 -0.835) 7.893 7.634 ( 18.367 0.000 18.020) 25.731 8.010 ( 2.128 0.000 8.665) 8.922 8.212 ( -18.792 0.000 9.368) 20.998 9.060 ( 14.742 -0.000 -7.450) 16.517 9.290 ( -3.712 -0.000 -9.959) 10.628 9.591 ( -21.377 -0.000 -1.260) 21.415 10.104 ( 14.334 0.000 11.172) 18.174 10.461 ( 6.509 0.000 4.086) 7.685 10.590 ( -0.394 0.000 24.563) 24.567 10.641 ( -0.046 0.000 12.443) 12.443 10.861 ( 8.993 0.000 4.449) 10.034 11.143 ( 5.692 0.000 4.979) 7.562 11.356 ( -9.409 -0.000 -2.144) 9.650 11.366 ( -16.752 -0.000 4.904) 17.455 11.912 ( 14.654 0.000 -2.580) 14.879 12.166 ( -4.789 -0.000 -0.886) 4.871 12.214 ( -3.444 -0.000 -2.964) 4.543 12.508 ( 0.485 -0.000 -9.836) 9.847 12.563 ( -5.912 -0.000 -9.107) 10.858 12.980 ( 2.419 0.000 1.265) 2.730 14.449 ( 1.244 0.000 6.346) 6.467 14.745 ( 4.644 -0.000 -6.737) 8.183 15.610 ( 5.799 -0.000 -15.812) 16.842 16.392 ( 12.586 0.000 17.794) 21.795 16.499 ( 1.857 0.000 8.107) 8.317 16.891 ( -11.280 0.000 24.182) 26.684 19.980 ( 19.083 0.000 15.744) 24.739 20.475 ( 3.677 -0.000 -16.269) 16.680 20.613 ( -9.256 -0.000 -6.681) 11.415 20.977 ( -21.048 -0.000 -21.775) 30.285 23.275 ( 2.236 0.000 3.637) 4.269 23.294 ( 0.699 0.000 2.950) 3.031 23.334 ( 1.959 -0.000 -2.781) 3.402 23.555 ( 6.740 0.000 0.416) 6.753 23.645 ( -3.627 -0.000 -0.347) 3.644 23.928 ( -13.325 0.000 7.041) 15.071 24.518 ( 5.028 0.000 3.593) 6.180 25.021 ( 8.468 -0.000 -8.675) 12.123 30.739 ( 0.758 0.000 0.274) 0.805 30.829 ( 1.772 0.000 -0.270) 1.793 30.899 ( -0.004 0.000 1.754) 1.754 30.954 ( -3.758 -0.000 1.494) 4.044 31.012 ( -10.383 -0.000 3.322) 10.901 31.635 ( 0.926 -0.000 -4.306) 4.404 31.646 ( -0.646 -0.000 -3.287) 3.350 32.112 ( 1.113 0.000 2.208) 2.472 33.343 ( -1.613 0.000 0.822) 1.810 33.634 ( 6.728 -0.000 -6.932) 9.660 33.800 ( -2.353 -0.000 -1.050) 2.577 33.895 ( -10.328 -0.000 -2.313) 10.584 35.376 ( 10.108 0.000 -2.498) 10.412 35.455 ( 0.536 -0.000 -2.774) 2.826 35.787 ( -5.676 0.000 3.298) 6.565 37.141 ( 8.483 0.000 5.777) 10.264 ======================= Grid point 137 (44/59) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.000 -0.000 -32.032) 32.032 1.154 ( 0.000 -0.000 -34.866) 34.866 1.154 ( 0.000 -0.000 -34.866) 34.866 2.210 ( 0.000 -0.000 -25.654) 25.654 2.320 ( 0.000 -0.000 -14.503) 14.503 2.320 ( 0.000 -0.000 -14.503) 14.503 3.115 ( 0.000 -0.000 -5.015) 5.015 3.563 ( 0.000 -0.000 -9.612) 9.612 3.665 ( 0.000 -0.000 -0.495) 0.495 4.160 ( -0.000 0.000 11.203) 11.203 4.160 ( -0.000 0.000 11.203) 11.203 4.637 ( 0.000 -0.000 -24.079) 24.079 4.895 ( -0.000 0.000 5.473) 5.473 5.786 ( 0.000 -0.000 -22.368) 22.368 5.786 ( 0.000 -0.000 -22.368) 22.368 6.192 ( 0.000 -0.000 -23.633) 23.633 6.905 ( -0.000 0.000 21.386) 21.386 7.540 ( -0.000 0.000 12.400) 12.400 8.061 ( -0.000 0.000 13.795) 13.795 8.174 ( -0.000 0.000 10.112) 10.112 8.174 ( -0.000 0.000 10.112) 10.112 9.128 ( 0.000 -0.000 -8.425) 8.425 9.128 ( 0.000 -0.000 -8.425) 8.425 9.203 ( 0.000 -0.000 -16.965) 16.965 10.262 ( 0.000 -0.000 -6.803) 6.803 10.603 ( -0.000 0.000 16.466) 16.466 10.942 ( -0.000 0.000 21.504) 21.504 10.942 ( -0.000 0.000 21.504) 21.504 11.079 ( -0.000 0.000 6.776) 6.776 11.258 ( -0.000 0.000 4.678) 4.678 11.258 ( -0.000 0.000 4.678) 4.678 11.316 ( -0.000 0.000 5.037) 5.037 11.985 ( 0.000 -0.000 -9.692) 9.692 12.101 ( 0.000 -0.000 -2.495) 2.495 12.101 ( 0.000 -0.000 -2.495) 2.495 12.349 ( 0.000 -0.000 -10.879) 10.879 12.349 ( 0.000 -0.000 -10.879) 10.879 13.005 ( -0.000 0.000 0.187) 0.187 14.601 ( -0.000 0.000 11.113) 11.113 14.682 ( 0.000 -0.000 -5.450) 5.450 15.444 ( 0.000 -0.000 -13.524) 13.524 16.625 ( -0.000 0.000 6.368) 6.368 16.625 ( -0.000 0.000 6.368) 6.368 17.294 ( -0.000 0.000 32.260) 32.260 20.252 ( 0.000 -0.000 -34.281) 34.281 20.304 ( 0.000 -0.000 -14.898) 14.898 20.304 ( 0.000 -0.000 -14.898) 14.898 20.609 ( -0.000 0.000 28.428) 28.428 23.133 ( 0.000 -0.000 -15.626) 15.626 23.431 ( -0.000 0.000 8.746) 8.746 23.431 ( -0.000 0.000 8.746) 8.746 23.626 ( -0.000 0.000 0.834) 0.834 23.626 ( -0.000 0.000 0.834) 0.834 23.915 ( -0.000 0.000 5.569) 5.569 24.607 ( -0.000 0.000 3.338) 3.338 24.980 ( 0.000 -0.000 -5.529) 5.529 30.747 ( -0.000 0.000 0.118) 0.118 30.843 ( 0.000 -0.000 -0.227) 0.227 30.938 ( -0.000 0.000 1.075) 1.075 30.938 ( -0.000 0.000 1.075) 1.075 30.946 ( -0.000 0.000 1.866) 1.866 31.585 ( 0.000 -0.000 -3.347) 3.347 31.585 ( 0.000 -0.000 -3.347) 3.347 32.148 ( -0.000 0.000 1.343) 1.343 33.353 ( -0.000 0.000 2.102) 2.102 33.584 ( 0.000 -0.000 -7.523) 7.523 33.774 ( 0.000 -0.000 -0.032) 0.032 33.774 ( 0.000 -0.000 -0.032) 0.032 35.410 ( 0.000 -0.000 -3.358) 3.358 35.410 ( 0.000 -0.000 -3.358) 3.358 35.775 ( -0.000 0.000 1.335) 1.335 37.330 ( -0.000 0.000 7.057) 7.057 ======================= Grid point 156 (45/59) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 -17.683) 17.683 2.490 ( 0.000 0.000 17.683) 17.683 3.541 ( 0.000 0.000 -4.535) 4.535 3.541 ( 0.000 0.000 4.535) 4.535 3.831 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 -0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.740 ( 0.000 0.000 -10.925) 10.925 4.740 ( 0.000 0.000 10.925) 10.925 5.463 ( 0.000 0.000 -20.409) 20.409 5.463 ( 0.000 0.000 20.409) 20.409 5.627 ( 0.000 0.000 0.000) 0.000 6.279 ( 0.000 0.000 -0.000) 0.000 6.749 ( 0.000 0.000 -18.357) 18.357 6.749 ( 0.000 0.000 18.357) 18.357 6.901 ( 0.000 0.000 0.000) 0.000 8.990 ( 0.000 0.000 -10.883) 10.883 8.990 ( 0.000 0.000 10.883) 10.883 9.010 ( 0.000 0.000 0.000) 0.000 9.487 ( 0.000 0.000 -0.000) 0.000 9.540 ( 0.000 0.000 0.000) 0.000 9.812 ( 0.000 0.000 -0.000) 0.000 10.012 ( 0.000 0.000 -15.653) 15.653 10.012 ( 0.000 0.000 15.653) 15.653 10.255 ( 0.000 0.000 0.000) 0.000 10.677 ( 0.000 0.000 0.000) 0.000 11.482 ( 0.000 0.000 0.000) 0.000 11.592 ( 0.000 0.000 -1.891) 1.891 11.592 ( 0.000 0.000 1.891) 1.891 12.019 ( 0.000 0.000 -0.000) 0.000 12.146 ( 0.000 0.000 0.000) 0.000 12.272 ( 0.000 0.000 0.000) 0.000 12.336 ( 0.000 0.000 -0.173) 0.173 12.336 ( 0.000 0.000 0.173) 0.173 13.111 ( 0.000 0.000 0.000) 0.000 14.287 ( 0.000 0.000 -1.105) 1.105 14.287 ( 0.000 0.000 1.105) 1.105 15.593 ( 0.000 0.000 -20.148) 20.148 15.593 ( 0.000 0.000 20.148) 20.148 16.582 ( 0.000 0.000 0.000) 0.000 17.139 ( 0.000 0.000 0.000) 0.000 20.155 ( 0.000 0.000 0.000) 0.000 20.748 ( 0.000 0.000 -33.854) 33.854 20.748 ( 0.000 0.000 33.854) 33.854 21.017 ( 0.000 0.000 0.000) 0.000 23.024 ( 0.000 0.000 0.000) 0.000 23.168 ( 0.000 0.000 0.000) 0.000 23.534 ( 0.000 0.000 -5.617) 5.617 23.534 ( 0.000 0.000 5.617) 5.617 24.178 ( 0.000 0.000 0.000) 0.000 24.249 ( 0.000 0.000 0.000) 0.000 24.345 ( 0.000 0.000 -9.086) 9.086 24.345 ( 0.000 0.000 9.086) 9.086 30.760 ( -0.000 -0.000 -0.154) 0.154 30.760 ( 0.000 0.000 0.154) 0.154 30.948 ( 0.000 0.000 0.000) 0.000 31.279 ( 0.000 0.000 0.000) 0.000 31.485 ( -0.000 -0.000 -0.158) 0.158 31.485 ( 0.000 0.000 0.158) 0.158 31.516 ( 0.000 0.000 0.000) 0.000 31.949 ( 0.000 0.000 0.000) 0.000 33.674 ( 0.000 0.000 -0.530) 0.530 33.674 ( 0.000 0.000 0.530) 0.530 33.808 ( 0.000 0.000 0.000) 0.000 34.047 ( 0.000 0.000 0.000) 0.000 34.802 ( 0.000 0.000 0.000) 0.000 35.808 ( 0.000 0.000 -11.209) 11.209 35.808 ( 0.000 0.000 11.209) 11.209 36.640 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 163 (46/59) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 20.471 0.000 0.000) 20.471 2.088 ( 29.357 0.000 0.000) 29.357 2.238 ( -14.623 -0.000 -0.000) 14.623 2.456 ( 20.920 0.000 0.000) 20.920 2.673 ( 7.936 0.000 0.000) 7.936 2.785 ( 15.585 0.000 0.000) 15.585 3.263 ( 30.231 0.000 0.000) 30.231 3.611 ( 5.946 0.000 0.000) 5.946 4.289 ( -2.562 -0.000 -0.000) 2.562 4.366 ( 15.900 0.000 0.000) 15.900 4.957 ( 7.477 0.000 0.000) 7.477 5.148 ( 30.074 0.000 0.000) 30.074 5.709 ( 30.725 0.000 0.000) 30.725 5.890 ( 26.207 0.000 0.000) 26.207 6.031 ( 2.657 0.000 0.000) 2.657 6.262 ( 25.570 0.000 0.000) 25.570 6.837 ( -20.103 -0.000 -0.000) 20.103 7.082 ( -19.646 -0.000 -0.000) 19.646 7.452 ( -4.546 -0.000 -0.000) 4.546 7.973 ( -15.343 -0.000 -0.000) 15.343 8.134 ( -12.440 -0.000 -0.000) 12.440 8.722 ( -3.652 -0.000 -0.000) 3.652 9.481 ( -10.740 -0.000 -0.000) 10.740 9.563 ( 10.025 0.000 0.000) 10.025 9.861 ( -5.444 -0.000 -0.000) 5.444 10.145 ( -15.029 -0.000 -0.000) 15.029 10.523 ( -11.031 -0.000 -0.000) 11.031 10.723 ( 0.573 0.000 0.000) 0.573 10.820 ( -18.414 -0.000 -0.000) 18.414 11.100 ( -7.307 -0.000 -0.000) 7.307 11.272 ( -0.223 -0.000 -0.000) 0.223 11.941 ( 10.773 0.000 0.000) 10.773 12.028 ( 2.041 0.000 0.000) 2.041 12.267 ( -2.734 -0.000 -0.000) 2.734 12.313 ( 7.835 0.000 0.000) 7.835 12.427 ( 4.132 0.000 0.000) 4.132 13.093 ( 1.348 0.000 0.000) 1.348 13.556 ( -6.523 -0.000 -0.000) 6.523 13.604 ( 18.160 0.000 0.000) 18.160 14.446 ( 0.335 0.000 0.000) 0.335 15.056 ( -1.330 -0.000 -0.000) 1.330 16.288 ( -10.383 -0.000 -0.000) 10.383 16.879 ( -7.422 -0.000 -0.000) 7.422 17.183 ( -16.349 -0.000 -0.000) 16.349 18.172 ( -23.143 -0.000 -0.000) 23.143 20.159 ( 11.395 0.000 0.000) 11.395 20.811 ( 2.191 0.000 0.000) 2.191 22.524 ( 30.921 0.000 0.000) 30.921 22.573 ( -5.472 -0.000 -0.000) 5.472 23.355 ( 2.112 0.000 0.000) 2.112 23.447 ( -4.448 -0.000 -0.000) 4.448 23.637 ( -2.651 -0.000 -0.000) 2.651 23.958 ( 9.631 0.000 0.000) 9.631 24.192 ( -11.324 -0.000 -0.000) 11.324 24.198 ( -14.155 -0.000 -0.000) 14.155 25.060 ( 21.665 0.000 0.000) 21.665 30.760 ( 1.330 0.000 0.000) 1.330 30.787 ( -1.365 -0.000 -0.000) 1.365 30.916 ( -4.064 -0.000 -0.000) 4.064 30.961 ( -1.972 -0.000 -0.000) 1.972 31.207 ( -9.001 -0.000 -0.000) 9.001 31.552 ( 7.652 0.000 0.000) 7.652 31.762 ( 1.890 0.000 0.000) 1.890 32.044 ( -3.585 -0.000 -0.000) 3.585 33.691 ( 9.860 0.000 0.000) 9.860 33.735 ( -1.521 -0.000 -0.000) 1.521 34.198 ( 10.457 0.000 0.000) 10.457 34.432 ( -8.830 -0.000 -0.000) 8.830 35.065 ( -2.714 -0.000 -0.000) 2.714 35.349 ( -2.950 -0.000 -0.000) 2.950 35.526 ( -4.911 -0.000 -0.000) 4.911 36.328 ( 11.254 0.000 0.000) 11.254 ======================= Grid point 171 (47/59) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 7.926 11.622 0.000) 14.067 2.163 ( -4.068 -9.984 -0.000) 10.781 2.390 ( 17.550 9.600 0.000) 20.004 2.588 ( -16.226 -7.083 -0.000) 17.705 2.813 ( 17.028 -5.027 0.000) 17.755 3.069 ( 6.502 -17.548 0.000) 18.714 3.400 ( 15.773 15.485 0.000) 22.103 4.100 ( 23.061 -23.601 0.000) 32.997 4.236 ( 4.331 7.705 0.000) 8.838 4.671 ( 20.363 -7.566 0.000) 21.724 5.028 ( 16.874 12.636 0.000) 21.081 5.489 ( 15.215 -0.578 0.000) 15.226 5.857 ( 1.607 23.485 0.000) 23.540 5.940 ( -6.841 17.808 -0.000) 19.076 6.085 ( 18.681 11.215 0.000) 21.789 6.549 ( 12.589 -5.529 0.000) 13.750 6.722 ( 26.143 -12.204 0.000) 28.851 7.209 ( -10.555 -24.969 -0.000) 27.108 7.480 ( 1.289 -6.227 -0.000) 6.359 7.699 ( -16.266 6.804 -0.000) 17.632 7.859 ( -20.669 6.353 -0.000) 21.624 8.499 ( -11.019 15.707 -0.000) 19.187 9.422 ( 1.031 -6.579 -0.000) 6.660 9.648 ( -10.563 -11.315 -0.000) 15.480 9.762 ( -9.644 -4.707 -0.000) 10.732 10.032 ( -10.501 -1.845 -0.000) 10.662 10.359 ( -9.309 1.048 -0.000) 9.368 10.530 ( -19.136 0.597 -0.000) 19.145 10.784 ( 6.920 1.477 0.000) 7.076 11.107 ( 7.585 -1.748 0.000) 7.784 11.320 ( 3.064 -0.013 0.000) 3.064 11.925 ( 2.431 5.399 0.000) 5.921 12.146 ( -7.657 -2.523 -0.000) 8.062 12.224 ( 10.832 3.128 0.000) 11.274 12.373 ( 6.212 4.882 0.000) 7.901 12.488 ( 1.274 -2.674 0.000) 2.962 13.100 ( -0.494 -0.100 -0.000) 0.504 13.428 ( -1.456 5.302 0.000) 5.499 13.812 ( 14.932 6.636 0.000) 16.340 14.453 ( 2.477 1.904 0.000) 3.124 15.047 ( -0.488 -0.490 -0.000) 0.691 16.237 ( -9.430 -12.321 -0.000) 15.516 16.724 ( -15.795 -2.303 -0.000) 15.962 16.949 ( -9.185 7.119 -0.000) 11.621 18.025 ( -13.591 -12.107 -0.000) 18.202 20.326 ( 12.361 -1.277 0.000) 12.427 20.750 ( -5.087 5.267 -0.000) 7.322 22.465 ( -0.182 5.641 0.000) 5.644 22.943 ( 19.551 -5.226 0.000) 20.238 23.343 ( -0.713 4.960 0.000) 5.011 23.432 ( 2.703 -2.641 0.000) 3.779 23.617 ( -3.782 -0.619 -0.000) 3.833 23.936 ( -10.228 1.963 -0.000) 10.415 24.082 ( -11.898 -7.330 -0.000) 13.975 24.148 ( 6.156 -0.866 0.000) 6.217 25.293 ( 18.880 6.809 0.000) 20.070 30.768 ( -1.243 -0.110 -0.000) 1.248 30.783 ( 1.498 -0.614 0.000) 1.619 30.872 ( -4.948 -2.281 -0.000) 5.448 30.945 ( -2.921 -2.114 -0.000) 3.606 31.101 ( -8.755 -2.647 -0.000) 9.146 31.648 ( 7.199 0.853 0.000) 7.249 31.760 ( 1.745 3.446 0.000) 3.863 31.991 ( -3.135 0.499 -0.000) 3.175 33.725 ( -1.043 -1.105 -0.000) 1.520 33.841 ( 9.930 -1.106 0.000) 9.992 34.259 ( -1.133 4.066 0.000) 4.221 34.395 ( 1.229 -5.078 -0.000) 5.225 34.999 ( -0.271 5.765 0.000) 5.771 35.167 ( 1.741 14.421 0.000) 14.525 35.604 ( -6.712 -13.150 -0.000) 14.763 36.466 ( 7.242 -0.637 0.000) 7.270 ======================= Grid point 172 (48/59) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 11.343 0.000 -1.418) 11.431 2.001 ( -9.749 -0.000 -1.546) 9.871 2.391 ( 19.156 -0.000 -8.811) 21.085 2.580 ( 0.677 0.000 0.860) 1.095 2.826 ( 9.690 0.000 3.863) 10.432 2.902 ( 0.409 0.000 2.054) 2.094 3.561 ( 20.494 0.000 -6.422) 21.477 3.776 ( 21.768 0.000 -7.837) 23.136 4.305 ( 5.631 0.000 1.232) 5.765 4.561 ( 14.565 0.000 -5.230) 15.476 5.184 ( 15.320 0.000 4.959) 16.103 5.550 ( 19.144 0.000 8.652) 21.009 5.973 ( 11.032 -0.000 -8.171) 13.729 6.068 ( 5.403 0.000 -2.072) 5.786 6.173 ( -1.507 0.000 2.946) 3.309 6.363 ( -1.225 -0.000 -12.517) 12.577 6.800 ( 21.836 0.000 9.657) 23.876 6.940 ( 2.623 -0.000 -1.333) 2.943 7.287 ( -7.005 -0.000 -14.608) 16.201 7.851 ( -4.711 0.000 9.184) 10.322 8.035 ( -18.060 0.000 13.911) 22.797 8.648 ( -16.680 -0.000 2.065) 16.807 9.314 ( -4.266 -0.000 -2.035) 4.726 9.531 ( -2.072 -0.000 -1.930) 2.832 9.835 ( -12.578 0.000 8.274) 15.056 10.019 ( -6.306 -0.000 -0.776) 6.354 10.365 ( -14.889 -0.000 0.829) 14.912 10.535 ( -21.782 -0.000 -0.155) 21.783 10.780 ( 10.702 0.000 -1.714) 10.839 11.147 ( 8.693 0.000 5.794) 10.446 11.270 ( 5.176 -0.000 -5.481) 7.539 11.915 ( 3.037 -0.000 -13.757) 14.089 11.963 ( -2.275 -0.000 -5.625) 6.068 12.313 ( 3.111 0.000 0.250) 3.121 12.433 ( 5.102 0.000 4.381) 6.725 12.529 ( 2.208 0.000 7.158) 7.491 13.069 ( -0.372 -0.000 -4.106) 4.122 13.185 ( 0.728 -0.000 -23.481) 23.492 14.170 ( 13.118 0.000 26.059) 29.174 14.459 ( 1.663 0.000 -0.153) 1.670 15.034 ( -0.484 -0.000 -0.695) 0.847 16.169 ( -9.610 -0.000 3.087) 10.094 16.661 ( -9.219 -0.000 -9.483) 13.225 16.884 ( -17.207 -0.000 -8.530) 19.205 18.166 ( -10.154 0.000 25.733) 27.664 20.376 ( 9.429 0.000 8.005) 12.369 20.823 ( -4.627 0.000 3.981) 6.104 22.342 ( 2.906 -0.000 -18.315) 18.544 22.988 ( 16.167 0.000 8.134) 18.098 23.392 ( 0.731 -0.000 -1.012) 1.248 23.398 ( -0.592 -0.000 -0.092) 0.599 23.566 ( 0.465 -0.000 -4.849) 4.871 23.954 ( -10.999 -0.000 -2.010) 11.182 24.021 ( -12.136 -0.000 1.087) 12.185 24.153 ( 6.133 0.000 1.512) 6.316 25.290 ( 19.052 0.000 -6.434) 20.109 30.747 ( -0.900 -0.000 -1.598) 1.834 30.789 ( 0.679 0.000 0.644) 0.935 30.866 ( -3.478 -0.000 0.965) 3.609 30.942 ( -3.172 0.000 1.674) 3.587 31.094 ( -9.127 -0.000 1.432) 9.239 31.655 ( 6.754 0.000 0.106) 6.755 31.783 ( 1.252 0.000 -0.201) 1.268 31.997 ( -3.235 -0.000 0.362) 3.256 33.652 ( -0.102 -0.000 -7.752) 7.753 33.814 ( 10.129 0.000 -2.403) 10.410 34.226 ( 1.348 -0.000 -7.913) 8.027 34.339 ( -1.779 -0.000 -3.126) 3.597 35.005 ( 3.219 0.000 -1.111) 3.405 35.354 ( 0.308 0.000 3.371) 3.385 35.555 ( -7.946 0.000 9.733) 12.564 36.522 ( 6.161 0.000 7.771) 9.917 ======================= Grid point 178 (49/59) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 6.645 6.645 0.000) 9.397 2.204 ( -10.249 -10.249 -0.000) 14.494 2.432 ( 18.937 18.937 0.000) 26.781 2.518 ( -17.180 -17.180 -0.000) 24.296 2.981 ( -15.396 -15.397 -0.000) 21.774 3.170 ( 20.570 20.570 0.000) 29.091 3.493 ( 3.002 3.002 0.000) 4.246 4.206 ( 7.731 7.731 0.000) 10.934 4.553 ( -1.214 -1.214 -0.000) 1.716 4.924 ( 7.001 7.001 0.000) 9.900 5.055 ( 11.078 11.078 0.000) 15.667 5.355 ( 10.441 10.441 0.000) 14.766 5.600 ( 8.278 8.278 0.000) 11.707 5.904 ( 10.277 10.277 0.000) 14.534 6.107 ( 19.019 19.019 0.000) 26.897 6.790 ( 1.009 1.009 0.000) 1.428 7.191 ( 0.595 0.595 0.000) 0.842 7.217 ( -0.825 -0.825 -0.000) 1.167 7.449 ( -3.268 -3.268 -0.000) 4.622 7.580 ( -17.040 -17.040 -0.000) 24.099 7.583 ( -3.863 -3.863 -0.000) 5.463 8.260 ( 4.856 4.856 0.000) 6.868 9.491 ( -0.944 -0.944 -0.000) 1.335 9.710 ( -18.608 -18.608 -0.000) 26.316 9.771 ( -0.517 -0.517 -0.000) 0.731 9.846 ( -14.634 -14.634 -0.000) 20.695 10.296 ( -2.577 -2.577 -0.000) 3.645 10.386 ( -11.009 -11.009 -0.000) 15.570 10.831 ( 8.769 8.769 0.000) 12.401 11.229 ( 2.682 2.682 0.000) 3.793 11.310 ( 6.023 6.023 0.000) 8.517 11.955 ( -5.604 -5.604 -0.000) 7.926 12.009 ( 3.894 3.894 0.000) 5.507 12.339 ( 3.129 3.129 0.000) 4.425 12.353 ( 9.341 9.341 0.000) 13.210 12.517 ( -1.312 -1.312 -0.000) 1.855 13.093 ( -0.945 -0.945 -0.000) 1.336 13.384 ( 1.480 1.480 0.000) 2.094 13.860 ( 13.395 13.395 0.000) 18.943 14.457 ( 2.842 2.842 0.000) 4.020 15.049 ( -0.252 -0.252 -0.000) 0.357 16.299 ( -11.892 -11.892 -0.000) 16.818 16.587 ( -14.497 -14.497 -0.000) 20.502 16.829 ( 3.076 3.076 0.000) 4.349 18.031 ( -12.290 -12.290 -0.000) 17.380 20.481 ( 8.156 8.156 0.000) 11.535 20.612 ( -3.201 -3.201 -0.000) 4.527 22.424 ( 2.749 2.749 0.000) 3.887 23.120 ( 4.604 4.604 0.000) 6.511 23.331 ( 4.083 4.083 0.000) 5.774 23.467 ( -2.259 -2.259 -0.000) 3.195 23.563 ( 1.481 1.481 0.000) 2.094 23.843 ( -6.273 -6.273 -0.000) 8.871 24.049 ( -10.241 -10.241 -0.000) 14.484 24.210 ( 3.396 3.396 0.000) 4.802 25.377 ( 13.514 13.514 0.000) 19.111 30.759 ( -0.933 -0.933 -0.000) 1.320 30.810 ( 1.446 1.446 0.000) 2.045 30.844 ( -5.031 -5.031 -0.000) 7.115 30.938 ( -2.754 -2.754 -0.000) 3.894 31.057 ( -6.379 -6.379 -0.000) 9.021 31.720 ( 3.566 3.566 0.000) 5.043 31.722 ( 3.564 3.564 0.000) 5.040 31.963 ( -1.159 -1.159 -0.000) 1.639 33.727 ( -1.264 -1.264 -0.000) 1.788 33.938 ( 5.104 5.104 0.000) 7.219 34.193 ( -1.052 -1.052 -0.000) 1.487 34.461 ( -1.923 -1.923 -0.000) 2.720 34.944 ( 5.507 5.507 0.000) 7.788 35.079 ( 8.366 8.366 0.000) 11.832 35.649 ( -9.464 -9.464 -0.000) 13.385 36.522 ( 2.505 2.505 0.000) 3.542 ======================= Grid point 180 (50/59) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( -0.612 1.346 5.102) 5.311 2.031 ( -10.681 -9.389 1.723) 14.325 2.368 ( -14.390 -7.263 5.120) 16.912 2.614 ( 19.180 15.851 -12.246) 27.732 2.861 ( -4.649 -4.051 4.101) 7.406 3.268 ( 22.411 -8.355 -3.927) 24.238 3.572 ( 7.888 15.002 -3.735) 17.356 4.250 ( 11.965 -13.466 -8.518) 19.926 4.355 ( 7.315 -0.243 -0.476) 7.335 4.826 ( 16.389 -3.547 -12.741) 21.060 5.193 ( 2.571 24.006 -13.179) 27.506 5.658 ( 3.602 14.612 8.813) 17.440 5.773 ( 8.448 8.119 5.242) 12.837 6.042 ( 0.020 0.803 8.822) 8.858 6.260 ( 11.300 5.906 -11.747) 17.337 6.512 ( 1.084 -12.063 -12.100) 17.120 7.002 ( -6.459 -1.601 -22.663) 23.619 7.145 ( 20.280 -1.547 6.991) 21.507 7.295 ( 7.345 -2.654 -1.234) 7.907 7.697 ( -16.699 6.551 14.220) 22.890 7.857 ( -3.379 -2.443 20.651) 21.068 8.381 ( -14.174 -0.616 4.115) 14.772 9.376 ( -2.414 -10.020 -1.464) 10.410 9.488 ( -5.218 -1.620 1.371) 5.633 9.728 ( -5.169 -5.116 4.724) 8.672 9.889 ( -14.039 -0.954 5.347) 15.053 10.212 ( -9.315 -5.006 -1.951) 10.754 10.287 ( -17.900 -5.655 1.054) 18.801 10.912 ( 11.705 5.271 -2.727) 13.124 11.297 ( 12.099 3.119 0.421) 12.502 11.351 ( 7.459 3.046 -0.094) 8.057 11.810 ( -8.811 -3.071 -8.244) 12.451 12.016 ( 4.706 5.161 -7.828) 10.491 12.351 ( 0.071 -3.095 -0.708) 3.175 12.476 ( 5.859 4.908 0.013) 7.643 12.548 ( 2.147 1.480 6.151) 6.681 13.059 ( -1.094 -0.286 -3.753) 3.920 13.164 ( -2.222 -0.636 -19.563) 19.699 14.296 ( 16.382 11.820 24.591) 31.825 14.472 ( 2.124 1.872 -1.803) 3.356 15.045 ( 1.092 -0.078 -0.670) 1.284 16.143 ( -7.821 -12.311 3.784) 15.068 16.477 ( -21.118 -6.658 3.905) 22.484 16.713 ( -2.991 3.012 -18.078) 18.569 18.128 ( -4.648 -5.501 25.386) 26.388 20.522 ( 8.026 -4.232 6.241) 11.012 20.697 ( -7.199 5.236 4.678) 10.056 22.342 ( 1.308 2.205 -13.920) 14.154 23.168 ( 7.501 1.292 0.767) 7.650 23.364 ( 3.844 0.238 -0.581) 3.895 23.428 ( -2.185 -1.129 -0.893) 2.616 23.592 ( 4.022 2.996 -1.746) 5.310 23.796 ( -9.094 -1.153 0.201) 9.169 23.911 ( -11.097 -7.146 -1.484) 13.282 24.250 ( 6.157 1.284 1.199) 6.403 25.470 ( 14.294 7.385 -6.593) 17.388 30.736 ( -1.507 -0.863 -0.997) 2.003 30.799 ( -1.316 -2.342 1.540) 3.097 30.834 ( -0.815 0.798 0.368) 1.198 30.917 ( -2.746 -1.979 1.157) 3.577 31.000 ( -7.406 -3.364 1.220) 8.225 31.732 ( 5.164 0.581 -0.319) 5.206 31.777 ( 0.934 2.884 -0.352) 3.052 31.959 ( -2.269 -0.429 0.979) 2.508 33.658 ( 0.178 -0.372 -7.061) 7.073 33.950 ( 8.844 0.529 -3.240) 9.434 34.168 ( -3.545 2.740 -5.366) 6.990 34.362 ( -0.538 -2.747 -6.743) 7.301 35.023 ( 5.616 5.538 2.109) 8.164 35.296 ( 2.293 6.437 9.651) 11.825 35.541 ( -6.974 -8.450 3.115) 11.390 36.587 ( 3.530 0.836 5.608) 6.679 ======================= Grid point 181 (51/59) ======================= q-point: (-0.25 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( -1.648 -0.000 -0.340) 1.683 2.030 ( 6.105 -0.000 -6.136) 8.656 2.449 ( -6.140 0.000 8.245) 10.280 2.524 ( 6.188 -0.000 -8.853) 10.802 2.907 ( 5.879 0.000 -1.544) 6.079 3.059 ( 13.810 0.000 -3.325) 14.205 3.606 ( 5.765 -0.000 -10.339) 11.837 3.871 ( 16.091 -0.000 -14.343) 21.555 4.394 ( 1.308 -0.000 -2.891) 3.174 4.612 ( 10.978 -0.000 -8.686) 13.999 5.126 ( -5.067 -0.000 -24.283) 24.806 5.731 ( -18.925 -0.000 -14.937) 24.110 5.860 ( 11.510 0.000 -2.073) 11.695 6.057 ( 6.665 0.000 9.515) 11.617 6.222 ( 0.887 0.000 6.834) 6.891 6.454 ( 9.242 0.000 1.363) 9.342 6.662 ( -1.894 -0.000 -17.028) 17.133 7.211 ( 13.886 -0.000 -6.217) 15.214 7.352 ( 19.230 0.000 12.722) 23.057 7.890 ( -6.349 -0.000 -8.465) 10.581 8.021 ( -17.376 0.000 16.274) 23.807 8.487 ( -12.098 0.000 18.675) 22.251 9.418 ( 5.790 0.000 9.808) 11.390 9.515 ( -0.491 0.000 2.720) 2.764 9.800 ( -8.084 0.000 7.210) 10.832 9.885 ( -10.160 -0.000 -2.146) 10.384 10.158 ( -13.321 -0.000 -3.827) 13.860 10.320 ( -16.984 0.000 12.285) 20.962 10.879 ( 10.584 -0.000 -5.942) 12.138 11.239 ( 6.345 -0.000 -8.382) 10.513 11.458 ( 16.438 0.000 7.788) 18.190 11.644 ( -9.779 -0.000 -9.530) 13.655 11.918 ( 7.919 -0.000 -9.808) 12.605 12.292 ( -2.250 -0.000 -2.284) 3.206 12.461 ( -4.472 -0.000 -5.398) 7.010 12.681 ( 2.956 0.000 7.537) 8.096 12.898 ( 2.855 -0.000 -13.482) 13.781 12.980 ( -2.309 -0.000 -6.029) 6.456 14.427 ( 2.367 -0.000 -3.286) 4.050 14.789 ( 19.202 0.000 18.698) 26.801 15.050 ( -1.113 0.000 7.935) 8.013 16.140 ( -5.832 0.000 7.126) 9.208 16.388 ( -0.733 -0.000 -17.707) 17.722 16.559 ( -22.893 -0.000 4.017) 23.243 18.546 ( -2.113 0.000 32.747) 32.815 20.611 ( 5.349 0.000 8.536) 10.074 20.812 ( -6.865 0.000 4.873) 8.419 22.090 ( 2.881 -0.000 -20.613) 20.813 23.182 ( 4.110 0.000 -0.325) 4.123 23.301 ( -3.427 -0.000 -6.241) 7.120 23.434 ( 3.794 0.000 1.551) 4.099 23.573 ( 7.029 0.000 -2.846) 7.583 23.787 ( -8.709 -0.000 -1.260) 8.800 23.858 ( -13.347 -0.000 1.738) 13.460 24.285 ( 7.504 0.000 2.270) 7.839 25.382 ( 14.330 -0.000 -11.125) 18.142 30.720 ( -0.434 -0.000 -0.273) 0.512 30.805 ( -0.134 0.000 1.004) 1.012 30.849 ( -1.425 0.000 0.879) 1.674 30.923 ( -3.560 0.000 1.829) 4.003 31.003 ( -8.398 -0.000 2.194) 8.680 31.727 ( 4.422 0.000 -0.882) 4.509 31.783 ( 0.524 -0.000 -1.541) 1.628 31.981 ( -1.687 0.000 2.240) 2.804 33.530 ( 0.982 -0.000 -8.546) 8.602 33.879 ( 8.234 -0.000 -5.850) 10.101 34.077 ( -2.834 -0.000 -8.752) 9.199 34.229 ( -1.321 -0.000 -7.940) 8.049 35.139 ( 8.242 0.000 6.043) 10.220 35.424 ( 0.957 0.000 3.750) 3.871 35.585 ( -7.514 0.000 8.541) 11.376 36.707 ( 2.575 0.000 8.966) 9.328 ======================= Grid point 188 (52/59) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( -3.114 -3.114 6.141) 7.557 1.914 ( -6.877 -6.877 3.988) 10.512 2.449 ( -0.643 -0.643 14.716) 14.744 2.555 ( 8.793 8.793 -17.577) 21.531 2.914 ( 6.330 6.330 -0.922) 9.000 3.381 ( 6.810 6.810 -15.612) 18.344 3.509 ( 0.234 0.234 -5.112) 5.123 4.096 ( -9.215 -9.215 -17.137) 21.530 4.348 ( 1.660 1.660 -5.270) 5.769 4.802 ( 7.339 7.339 -16.845) 19.786 4.883 ( 13.858 13.858 -24.942) 31.720 5.658 ( -17.456 -17.456 -12.802) 27.809 5.944 ( 5.246 5.246 -6.781) 10.051 6.142 ( -0.226 -0.226 8.441) 8.447 6.165 ( 2.343 2.343 -6.015) 6.867 6.470 ( 6.620 6.620 15.827) 18.389 6.692 ( 3.780 3.780 -19.930) 20.635 7.317 ( 10.839 10.839 -6.079) 16.490 7.526 ( 7.333 7.333 4.972) 11.500 7.781 ( -5.922 -5.922 16.213) 18.248 7.906 ( -10.099 -10.099 -4.605) 15.007 8.435 ( -6.590 -6.590 27.294) 28.842 9.473 ( 2.834 2.834 11.067) 11.770 9.499 ( -0.277 -0.277 4.332) 4.350 9.713 ( 0.363 0.363 -0.261) 0.576 9.840 ( -9.433 -9.433 4.623) 14.118 10.048 ( -5.770 -5.770 -4.394) 9.267 10.193 ( -10.766 -10.766 16.873) 22.727 10.968 ( 7.791 7.791 -7.999) 13.616 11.281 ( 3.994 3.994 -7.551) 9.430 11.501 ( -5.555 -5.555 -5.667) 9.687 11.674 ( 8.194 8.194 5.407) 12.787 11.963 ( 7.431 7.431 -12.588) 16.398 12.293 ( -4.102 -4.102 -1.478) 5.987 12.389 ( -4.303 -4.303 -10.898) 12.482 12.700 ( 2.201 2.201 8.527) 9.077 12.917 ( 1.722 1.722 -11.486) 11.742 12.965 ( -1.681 -1.681 -6.109) 6.555 14.443 ( 1.076 1.076 -3.903) 4.189 14.911 ( 16.339 16.339 19.230) 30.061 15.067 ( -0.223 -0.223 7.992) 7.999 16.141 ( -5.971 -5.971 7.722) 11.443 16.325 ( -14.897 -14.897 9.766) 23.221 16.399 ( 0.758 0.758 -20.271) 20.300 18.547 ( -1.226 -1.226 32.954) 33.000 20.682 ( 0.096 0.096 5.253) 5.255 20.723 ( -1.586 -1.586 7.750) 8.068 22.105 ( 1.729 1.729 -20.346) 20.492 23.195 ( 2.510 2.510 -3.693) 5.122 23.289 ( -3.194 -3.194 -5.362) 7.011 23.469 ( 1.795 1.795 2.270) 3.405 23.631 ( 4.089 4.089 -2.451) 6.281 23.719 ( -4.688 -4.688 2.019) 6.931 23.759 ( -6.105 -6.105 -1.997) 8.862 24.343 ( 3.369 3.369 2.389) 5.330 25.482 ( 7.727 7.727 -11.236) 15.673 30.717 ( -0.401 -0.401 0.427) 0.709 30.803 ( -1.885 -1.885 2.295) 3.518 30.840 ( 1.043 1.043 -0.328) 1.511 30.903 ( -2.337 -2.337 1.504) 3.632 30.939 ( -4.569 -4.569 1.624) 6.663 31.770 ( 1.464 1.464 -1.568) 2.597 31.773 ( 1.253 1.253 -1.368) 2.239 31.968 ( -0.734 -0.734 2.885) 3.066 33.541 ( 0.558 0.558 -8.632) 8.668 33.959 ( 3.475 3.475 -7.028) 8.576 34.033 ( -1.182 -1.182 -7.256) 7.446 34.221 ( -1.029 -1.029 -8.988) 9.105 35.189 ( 7.352 7.352 6.526) 12.275 35.471 ( -0.634 -0.634 10.182) 10.222 35.500 ( -4.668 -4.668 2.580) 7.088 36.726 ( 1.351 1.351 8.426) 8.640 ======================= Grid point 189 (53/59) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 8.996 0.000 -0.481) 9.009 1.976 ( 2.228 -0.000 -4.466) 4.990 2.329 ( 3.297 -0.000 -16.655) 16.978 2.655 ( 2.565 0.000 8.653) 9.025 2.956 ( 7.378 -0.000 -5.225) 9.040 3.052 ( 6.096 -0.000 -17.153) 18.204 3.394 ( -13.415 -0.000 -11.899) 17.932 3.783 ( -0.161 -0.000 -9.199) 9.200 4.193 ( 0.941 -0.000 -18.343) 18.367 4.527 ( 10.622 -0.000 -23.468) 25.760 4.688 ( -7.942 -0.000 -20.289) 21.788 5.233 ( -21.506 -0.000 -13.483) 25.383 5.838 ( 6.844 0.000 -2.006) 7.132 6.157 ( 4.279 -0.000 -14.197) 14.828 6.265 ( -0.755 0.000 5.025) 5.082 6.401 ( -8.515 -0.000 -10.882) 13.818 6.825 ( 8.992 0.000 15.722) 18.112 7.292 ( 16.620 -0.000 -6.942) 18.012 7.551 ( 4.973 -0.000 -7.832) 9.277 7.785 ( 1.424 0.000 7.233) 7.372 7.964 ( -18.649 0.000 9.258) 20.820 8.816 ( 2.863 0.000 24.655) 24.821 9.539 ( -0.518 -0.000 -2.979) 3.024 9.586 ( -4.978 -0.000 -0.961) 5.070 9.790 ( 3.831 0.000 7.703) 8.603 9.889 ( -4.242 0.000 17.758) 18.258 10.004 ( -7.449 0.000 6.450) 9.853 10.454 ( -3.693 0.000 21.737) 22.048 10.872 ( 6.768 -0.000 -11.124) 13.021 11.206 ( 5.700 -0.000 -6.300) 8.496 11.344 ( -12.358 -0.000 -4.767) 13.246 11.724 ( 8.335 -0.000 -17.522) 19.403 11.878 ( 10.892 0.000 2.223) 11.116 12.201 ( -4.530 -0.000 -2.274) 5.069 12.267 ( -8.771 -0.000 -2.030) 9.003 12.780 ( 4.208 -0.000 -6.903) 8.084 12.818 ( -0.152 -0.000 -5.990) 5.992 12.873 ( -1.082 0.000 3.325) 3.496 14.395 ( 0.678 -0.000 -2.664) 2.748 14.964 ( 5.946 -0.000 -6.897) 9.106 15.554 ( 14.921 0.000 33.156) 36.359 16.113 ( 1.562 -0.000 -17.595) 17.664 16.227 ( -1.608 0.000 9.354) 9.491 16.392 ( -20.184 0.000 11.780) 23.370 19.057 ( 1.153 0.000 34.819) 34.839 20.746 ( 1.259 0.000 2.437) 2.743 20.781 ( -3.569 -0.000 0.208) 3.575 21.766 ( -0.347 -0.000 -25.583) 25.586 23.170 ( 0.095 -0.000 -2.227) 2.229 23.186 ( -2.059 -0.000 -2.524) 3.257 23.521 ( 5.347 0.000 1.956) 5.694 23.607 ( 4.851 -0.000 -4.239) 6.442 23.677 ( -4.368 -0.000 -1.684) 4.681 23.739 ( -10.658 -0.000 3.672) 11.273 24.410 ( 4.337 0.000 3.269) 5.431 25.351 ( 7.905 -0.000 -12.550) 14.832 30.727 ( 0.590 0.000 0.615) 0.852 30.823 ( -0.105 0.000 1.918) 1.921 30.848 ( -0.114 0.000 0.324) 0.343 30.904 ( -2.850 0.000 1.540) 3.239 30.933 ( -6.367 -0.000 1.942) 6.657 31.743 ( 1.729 -0.000 -2.556) 3.086 31.753 ( 0.234 -0.000 -2.974) 2.984 32.017 ( -0.210 0.000 3.767) 3.772 33.425 ( 0.525 -0.000 -6.570) 6.591 33.864 ( 5.104 -0.000 -7.316) 8.920 33.919 ( -2.040 -0.000 -6.874) 7.170 34.076 ( -2.765 -0.000 -8.894) 9.314 35.356 ( 10.158 0.000 4.851) 11.257 35.477 ( 0.492 0.000 1.780) 1.847 35.607 ( -7.906 0.000 7.744) 11.067 36.877 ( 1.703 0.000 9.891) 10.037 ======================= Grid point 197 (54/59) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 0.000 -0.000 -10.316) 10.316 1.940 ( 0.000 -0.000 -10.316) 10.316 1.947 ( 0.000 -0.000 -31.588) 31.588 2.744 ( 0.000 -0.000 -3.498) 3.498 2.774 ( 0.000 -0.000 -18.394) 18.394 2.774 ( 0.000 -0.000 -18.394) 18.394 3.172 ( -0.000 0.000 1.391) 1.391 3.700 ( 0.000 -0.000 -2.236) 2.236 3.967 ( 0.000 -0.000 -18.984) 18.984 4.250 ( 0.000 -0.000 -19.427) 19.427 4.250 ( 0.000 -0.000 -19.427) 19.427 4.924 ( 0.000 -0.000 -6.327) 6.327 5.678 ( 0.000 -0.000 -39.621) 39.621 6.095 ( -0.000 0.000 22.025) 22.025 6.257 ( 0.000 -0.000 -5.347) 5.347 6.257 ( 0.000 -0.000 -5.347) 5.347 6.871 ( 0.000 -0.000 -15.090) 15.090 7.496 ( 0.000 -0.000 -4.110) 4.110 7.546 ( -0.000 0.000 15.980) 15.980 7.906 ( -0.000 0.000 6.877) 6.877 7.906 ( -0.000 0.000 6.877) 6.877 9.195 ( -0.000 0.000 17.615) 17.615 9.409 ( 0.000 -0.000 -9.433) 9.433 9.409 ( 0.000 -0.000 -9.433) 9.433 10.020 ( -0.000 0.000 10.641) 10.641 10.201 ( -0.000 0.000 24.665) 24.665 10.201 ( -0.000 0.000 24.665) 24.665 10.719 ( 0.000 -0.000 -13.694) 13.694 10.780 ( -0.000 0.000 19.574) 19.574 11.200 ( 0.000 -0.000 -1.193) 1.193 11.200 ( 0.000 -0.000 -1.193) 1.193 11.407 ( 0.000 -0.000 -18.995) 18.995 12.089 ( -0.000 0.000 2.911) 2.911 12.149 ( 0.000 -0.000 -1.077) 1.077 12.149 ( 0.000 -0.000 -1.077) 1.077 12.669 ( 0.000 -0.000 -9.804) 9.804 12.669 ( 0.000 -0.000 -9.804) 9.804 12.962 ( -0.000 0.000 4.192) 4.192 14.388 ( -0.000 0.000 1.738) 1.738 14.891 ( 0.000 -0.000 -7.642) 7.642 15.876 ( 0.000 -0.000 -15.433) 15.433 16.242 ( -0.000 0.000 35.962) 35.962 16.372 ( -0.000 0.000 9.906) 9.906 16.372 ( -0.000 0.000 9.906) 9.906 19.608 ( -0.000 0.000 35.606) 35.606 20.709 ( 0.000 -0.000 -7.638) 7.638 20.709 ( 0.000 -0.000 -7.638) 7.638 21.305 ( 0.000 -0.000 -32.670) 32.670 23.182 ( -0.000 0.000 4.236) 4.236 23.182 ( -0.000 0.000 4.236) 4.236 23.543 ( 0.000 -0.000 -9.585) 9.585 23.625 ( 0.000 -0.000 -0.669) 0.669 23.625 ( 0.000 -0.000 -0.669) 0.669 23.698 ( -0.000 0.000 8.052) 8.052 24.495 ( -0.000 0.000 3.786) 3.786 25.226 ( 0.000 -0.000 -10.872) 10.872 30.741 ( -0.000 0.000 0.394) 0.394 30.852 ( 0.000 -0.000 -0.318) 0.318 30.867 ( -0.000 0.000 3.180) 3.180 30.901 ( -0.000 0.000 1.238) 1.238 30.901 ( -0.000 0.000 1.238) 1.238 31.703 ( 0.000 -0.000 -3.853) 3.853 31.703 ( 0.000 -0.000 -3.853) 3.853 32.075 ( -0.000 0.000 3.561) 3.561 33.352 ( 0.000 -0.000 -3.167) 3.167 33.824 ( 0.000 -0.000 -3.898) 3.898 33.824 ( 0.000 -0.000 -3.898) 3.898 33.884 ( 0.000 -0.000 -11.320) 11.320 35.488 ( 0.000 -0.000 -0.801) 0.801 35.488 ( 0.000 -0.000 -0.801) 0.801 35.645 ( -0.000 0.000 7.875) 7.875 37.050 ( -0.000 0.000 10.635) 10.635 ======================= Grid point 242 (55/59) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -14.372 -0.000 -0.000) 14.372 1.891 ( -5.119 -0.000 -0.000) 5.119 2.267 ( -18.968 -0.000 -0.000) 18.968 2.727 ( -6.566 -0.000 -0.000) 6.566 3.061 ( 21.050 0.000 0.000) 21.050 3.082 ( 33.935 0.000 0.000) 33.935 3.808 ( 9.406 0.000 0.000) 9.406 4.173 ( 17.445 0.000 0.000) 17.445 4.352 ( 5.755 0.000 0.000) 5.755 4.908 ( 20.813 0.000 0.000) 20.813 5.418 ( 24.044 0.000 0.000) 24.044 5.655 ( 7.726 0.000 0.000) 7.726 5.898 ( -13.260 -0.000 -0.000) 13.260 6.048 ( -4.729 -0.000 -0.000) 4.729 6.375 ( -7.210 -0.000 -0.000) 7.210 6.481 ( 18.885 0.000 0.000) 18.885 6.955 ( 18.336 0.000 0.000) 18.336 7.179 ( 21.256 0.000 0.000) 21.256 7.438 ( -2.578 -0.000 -0.000) 2.578 7.539 ( -12.840 -0.000 -0.000) 12.840 7.635 ( -18.835 -0.000 -0.000) 18.835 8.433 ( -15.899 -0.000 -0.000) 15.899 9.290 ( -1.653 -0.000 -0.000) 1.653 9.450 ( -7.041 -0.000 -0.000) 7.041 9.581 ( -11.382 -0.000 -0.000) 11.382 9.907 ( -9.369 -0.000 -0.000) 9.369 10.156 ( -19.000 -0.000 -0.000) 19.000 10.281 ( -14.102 -0.000 -0.000) 14.102 10.968 ( 14.983 0.000 0.000) 14.983 11.291 ( 18.332 0.000 0.000) 18.332 11.385 ( 4.945 0.000 0.000) 4.945 11.870 ( -14.037 -0.000 -0.000) 14.037 12.127 ( 4.385 0.000 0.000) 4.385 12.331 ( -0.366 -0.000 -0.000) 0.366 12.482 ( 4.298 0.000 0.000) 4.298 12.528 ( 10.389 0.000 0.000) 10.389 13.096 ( -0.581 -0.000 -0.000) 0.581 13.334 ( -9.970 -0.000 -0.000) 9.970 14.152 ( 19.755 0.000 0.000) 19.755 14.500 ( 2.445 0.000 0.000) 2.445 15.061 ( 3.142 0.000 0.000) 3.142 16.008 ( -8.998 -0.000 -0.000) 8.998 16.403 ( -25.500 -0.000 -0.000) 25.500 16.908 ( -4.718 -0.000 -0.000) 4.718 17.865 ( -1.074 -0.000 -0.000) 1.074 20.439 ( 8.018 0.000 0.000) 8.018 20.698 ( -7.998 -0.000 -0.000) 7.998 22.467 ( -2.200 -0.000 -0.000) 2.200 23.164 ( 13.818 0.000 0.000) 13.818 23.391 ( 1.432 0.000 0.000) 1.432 23.404 ( -1.977 -0.000 -0.000) 1.977 23.628 ( 4.156 0.000 0.000) 4.156 23.820 ( -10.584 -0.000 -0.000) 10.584 23.849 ( -10.077 -0.000 -0.000) 10.077 24.248 ( 7.283 0.000 0.000) 7.283 25.573 ( 14.633 0.000 0.000) 14.633 30.740 ( -4.178 -0.000 -0.000) 4.178 30.762 ( -0.351 -0.000 -0.000) 0.351 30.841 ( 0.685 0.000 0.000) 0.685 30.894 ( -2.497 -0.000 -0.000) 2.497 30.969 ( -7.524 -0.000 -0.000) 7.524 31.739 ( 5.261 0.000 0.000) 5.261 31.799 ( 0.877 0.000 0.000) 0.877 31.948 ( -3.205 -0.000 -0.000) 3.205 33.717 ( 0.501 0.000 0.000) 0.501 33.975 ( 10.219 0.000 0.000) 10.219 34.247 ( -5.309 -0.000 -0.000) 5.309 34.377 ( 1.483 0.000 0.000) 1.483 35.045 ( 1.512 0.000 0.000) 1.512 35.322 ( 0.912 0.000 0.000) 0.912 35.402 ( -3.700 -0.000 -0.000) 3.700 36.547 ( 4.745 0.000 0.000) 4.745 ======================= Grid point 250 (56/59) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -5.600 -5.600 -0.000) 7.919 1.800 ( -14.331 -14.331 -0.000) 20.267 2.157 ( -6.638 -6.638 -0.000) 9.388 2.672 ( -7.203 -7.203 -0.000) 10.187 3.105 ( 23.523 23.523 0.000) 33.266 3.610 ( 6.796 6.796 0.000) 9.610 3.680 ( 14.383 14.382 0.000) 20.340 4.334 ( 1.865 1.865 0.000) 2.637 4.440 ( -7.146 -7.146 -0.000) 10.107 5.109 ( 5.834 5.834 0.000) 8.250 5.456 ( 16.125 16.125 0.000) 22.805 5.707 ( 13.996 13.996 0.000) 19.794 5.849 ( 9.814 9.814 0.000) 13.880 5.903 ( -7.493 -7.493 -0.000) 10.597 6.496 ( -16.271 -16.271 -0.000) 23.010 6.557 ( 11.633 11.633 0.000) 16.451 7.200 ( 0.283 0.283 0.000) 0.400 7.309 ( -5.330 -5.330 -0.000) 7.537 7.342 ( -3.769 -3.769 -0.000) 5.331 7.437 ( 11.633 11.633 0.000) 16.452 7.495 ( -3.400 -3.400 -0.000) 4.809 8.276 ( -4.039 -4.039 -0.000) 5.712 9.333 ( -5.023 -5.023 -0.000) 7.103 9.399 ( -4.119 -4.119 -0.000) 5.826 9.532 ( -9.041 -9.041 -0.000) 12.786 9.764 ( 0.180 0.180 0.000) 0.254 10.029 ( -14.032 -14.032 -0.000) 19.845 10.177 ( -5.067 -5.067 -0.000) 7.165 11.091 ( 10.554 10.554 0.000) 14.925 11.425 ( 2.436 2.436 0.000) 3.445 11.461 ( 10.835 10.835 0.000) 15.323 11.738 ( -9.061 -9.061 -0.000) 12.814 12.133 ( 4.520 4.520 0.000) 6.392 12.320 ( -4.794 -4.794 -0.000) 6.780 12.516 ( 1.292 1.292 0.000) 1.827 12.628 ( 10.281 10.281 0.000) 14.539 13.083 ( 0.012 0.012 0.000) 0.016 13.256 ( -7.772 -7.772 -0.000) 10.991 14.284 ( 13.016 13.016 0.000) 18.408 14.517 ( 1.486 1.486 0.000) 2.102 15.096 ( 4.521 4.521 0.000) 6.394 16.000 ( -8.725 -8.725 -0.000) 12.339 16.158 ( -15.879 -15.879 -0.000) 22.456 16.867 ( -0.249 -0.249 -0.000) 0.352 17.878 ( -0.544 -0.544 -0.000) 0.769 20.561 ( -0.770 -0.770 -0.000) 1.089 20.568 ( -0.147 -0.147 -0.000) 0.207 22.448 ( -0.206 -0.206 -0.000) 0.291 23.251 ( 4.432 4.432 0.000) 6.268 23.389 ( -2.682 -2.682 -0.000) 3.793 23.417 ( 0.871 0.871 0.000) 1.232 23.660 ( 3.800 3.800 0.000) 5.375 23.715 ( -2.184 -2.184 -0.000) 3.088 23.803 ( -6.925 -6.925 -0.000) 9.794 24.304 ( 3.130 3.130 0.000) 4.427 25.674 ( 7.842 7.842 0.000) 11.090 30.708 ( -2.750 -2.751 -0.000) 3.890 30.763 ( -0.522 -0.522 -0.000) 0.738 30.845 ( 1.004 1.004 0.000) 1.419 30.880 ( -1.722 -1.722 -0.000) 2.435 30.913 ( -3.927 -3.927 -0.000) 5.554 31.788 ( 1.675 1.675 0.000) 2.369 31.791 ( 1.608 1.608 0.000) 2.275 31.922 ( -1.561 -1.561 -0.000) 2.208 33.723 ( 0.617 0.617 0.000) 0.873 34.080 ( 4.886 4.886 0.000) 6.910 34.172 ( -0.564 -0.564 -0.000) 0.797 34.394 ( -2.797 -2.797 -0.000) 3.955 35.053 ( 2.503 2.503 0.000) 3.540 35.273 ( 5.328 5.328 0.000) 7.535 35.431 ( -5.934 -5.934 -0.000) 8.391 36.581 ( 1.686 1.686 0.000) 2.385 ======================= Grid point 252 (57/59) ======================= q-point: (-0.38 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -6.228 0.000 5.982) 8.635 1.777 ( -16.960 0.000 7.775) 18.658 2.219 ( -2.231 0.000 12.488) 12.686 2.636 ( -5.826 -0.000 1.341) 5.978 3.229 ( 19.047 -0.000 -10.663) 21.829 3.492 ( 28.914 0.000 -8.724) 30.202 3.792 ( -0.372 -0.000 -10.635) 10.641 4.203 ( -2.095 -0.000 -12.510) 12.684 4.374 ( -2.755 -0.000 0.708) 2.844 5.052 ( 17.347 -0.000 -10.961) 20.520 5.508 ( 6.284 -0.000 -19.851) 20.822 5.666 ( -13.952 -0.000 -11.775) 18.257 5.930 ( 12.517 0.000 11.138) 16.755 6.021 ( 2.669 0.000 2.423) 3.605 6.273 ( 4.235 0.000 1.749) 4.582 6.494 ( -7.091 -0.000 -16.753) 18.192 7.001 ( 4.538 -0.000 -17.866) 18.433 7.305 ( 9.707 0.000 15.261) 18.086 7.455 ( -1.164 0.000 4.421) 4.572 7.556 ( -1.695 0.000 10.057) 10.199 7.836 ( 0.156 0.000 25.236) 25.236 8.122 ( -13.831 -0.000 -9.859) 16.985 9.354 ( 3.704 0.000 6.220) 7.240 9.411 ( -4.138 0.000 4.982) 6.476 9.587 ( -2.019 0.000 14.116) 14.259 9.793 ( -5.654 -0.000 -1.438) 5.834 9.916 ( -17.817 -0.000 3.877) 18.234 10.095 ( -7.510 -0.000 -5.488) 9.302 11.139 ( 14.083 0.000 -5.001) 14.945 11.401 ( 2.944 -0.000 -4.609) 5.469 11.532 ( -1.401 -0.000 -1.607) 2.132 11.667 ( 3.894 0.000 0.769) 3.969 12.156 ( 5.566 -0.000 -3.515) 6.582 12.258 ( -6.508 -0.000 -1.104) 6.602 12.583 ( 2.663 0.000 3.484) 4.385 12.596 ( 4.065 -0.000 -10.529) 11.286 13.048 ( -0.669 -0.000 -4.954) 4.999 13.084 ( -5.110 -0.000 -10.590) 11.759 14.505 ( 1.641 -0.000 -2.611) 3.084 14.594 ( 10.789 0.000 25.070) 27.293 15.119 ( 8.188 0.000 -2.722) 8.629 15.958 ( -4.564 0.000 6.033) 7.565 16.107 ( -22.260 -0.000 5.880) 23.023 16.703 ( -1.019 -0.000 -17.929) 17.958 18.091 ( 1.036 0.000 24.798) 24.820 20.567 ( 3.915 0.000 5.383) 6.656 20.636 ( -5.809 0.000 4.850) 7.567 22.359 ( 0.057 -0.000 -11.347) 11.347 23.272 ( 5.073 -0.000 -2.140) 5.506 23.337 ( -2.572 -0.000 -3.901) 4.673 23.429 ( -0.820 0.000 2.305) 2.446 23.679 ( 3.595 0.000 -1.346) 3.839 23.714 ( -3.006 -0.000 -0.591) 3.063 23.731 ( -5.716 -0.000 -1.347) 5.873 24.336 ( 3.984 0.000 1.376) 4.215 25.676 ( 7.952 -0.000 -6.723) 10.413 30.697 ( -2.221 0.000 1.073) 2.466 30.767 ( -0.421 0.000 0.908) 1.000 30.852 ( 0.796 0.000 -0.154) 0.811 30.870 ( -1.769 -0.000 0.623) 1.876 30.893 ( -4.464 -0.000 0.715) 4.521 31.789 ( 2.671 0.000 -0.621) 2.742 31.804 ( 0.400 -0.000 -0.585) 0.709 31.924 ( -1.715 0.000 1.731) 2.437 33.671 ( 1.089 -0.000 -6.935) 7.020 34.065 ( 6.921 -0.000 -4.526) 8.270 34.141 ( -3.208 -0.000 -5.653) 6.500 34.323 ( -1.870 -0.000 -5.519) 5.827 35.127 ( 3.855 0.000 6.830) 7.843 35.372 ( 0.604 0.000 3.769) 3.817 35.399 ( -3.198 0.000 4.644) 5.638 36.630 ( 1.775 0.000 4.971) 5.279 ======================= Grid point 260 (58/59) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -0.000 0.000 11.402) 11.402 1.799 ( -0.000 0.000 11.402) 11.402 2.460 ( -0.000 0.000 17.468) 17.468 2.591 ( 0.000 -0.000 -4.737) 4.737 3.245 ( 0.000 -0.000 -9.639) 9.639 3.490 ( 0.000 -0.000 -22.878) 22.878 3.490 ( 0.000 -0.000 -22.878) 22.878 3.877 ( 0.000 -0.000 -11.692) 11.692 4.365 ( 0.000 -0.000 -2.348) 2.348 5.121 ( 0.000 -0.000 -32.335) 32.335 5.121 ( 0.000 -0.000 -32.335) 32.335 5.138 ( 0.000 -0.000 -5.657) 5.657 6.045 ( 0.000 -0.000 -20.808) 20.808 6.146 ( -0.000 0.000 8.500) 8.500 6.146 ( -0.000 0.000 8.500) 8.500 6.589 ( -0.000 0.000 22.375) 22.375 6.739 ( 0.000 -0.000 -25.707) 25.707 7.544 ( 0.000 -0.000 -6.027) 6.027 7.623 ( -0.000 0.000 14.618) 14.618 7.623 ( -0.000 0.000 14.618) 14.618 7.755 ( 0.000 -0.000 -14.525) 14.525 8.368 ( -0.000 0.000 33.315) 33.315 9.508 ( -0.000 0.000 9.483) 9.483 9.508 ( -0.000 0.000 9.483) 9.483 9.722 ( 0.000 -0.000 -0.837) 0.837 9.722 ( 0.000 -0.000 -0.837) 0.837 9.948 ( 0.000 -0.000 -5.117) 5.117 10.011 ( -0.000 0.000 28.267) 28.267 11.134 ( 0.000 -0.000 -12.235) 12.235 11.335 ( 0.000 -0.000 -6.380) 6.380 11.335 ( 0.000 -0.000 -6.380) 6.380 11.883 ( -0.000 0.000 8.782) 8.782 12.181 ( 0.000 -0.000 -1.067) 1.067 12.181 ( 0.000 -0.000 -1.067) 1.067 12.215 ( 0.000 -0.000 -29.765) 29.765 12.728 ( -0.000 0.000 9.663) 9.663 12.941 ( 0.000 -0.000 -7.937) 7.937 12.941 ( 0.000 -0.000 -7.937) 7.937 14.459 ( 0.000 -0.000 -4.271) 4.271 15.037 ( -0.000 0.000 10.807) 10.807 15.228 ( -0.000 0.000 17.437) 17.437 16.056 ( -0.000 0.000 10.002) 10.002 16.056 ( -0.000 0.000 10.002) 10.002 16.407 ( 0.000 -0.000 -19.505) 19.505 18.546 ( -0.000 0.000 32.766) 32.766 20.687 ( -0.000 0.000 6.350) 6.350 20.687 ( -0.000 0.000 6.350) 6.350 22.124 ( 0.000 -0.000 -20.011) 20.011 23.241 ( 0.000 -0.000 -5.695) 5.695 23.241 ( 0.000 -0.000 -5.695) 5.695 23.474 ( -0.000 0.000 5.996) 5.996 23.665 ( 0.000 -0.000 -1.824) 1.824 23.665 ( 0.000 -0.000 -1.824) 1.824 23.700 ( 0.000 -0.000 -1.790) 1.790 24.394 ( -0.000 0.000 2.586) 2.586 25.591 ( 0.000 -0.000 -11.276) 11.276 30.710 ( -0.000 0.000 1.910) 1.910 30.781 ( -0.000 0.000 1.713) 1.713 30.860 ( 0.000 -0.000 -0.220) 0.220 30.868 ( -0.000 0.000 0.892) 0.892 30.868 ( -0.000 0.000 0.892) 0.892 31.789 ( 0.000 -0.000 -1.703) 1.703 31.789 ( 0.000 -0.000 -1.703) 1.703 31.955 ( -0.000 0.000 3.564) 3.564 33.554 ( 0.000 -0.000 -8.929) 8.929 34.013 ( 0.000 -0.000 -7.635) 7.635 34.013 ( 0.000 -0.000 -7.635) 7.635 34.202 ( 0.000 -0.000 -8.507) 8.507 35.319 ( -0.000 0.000 12.088) 12.088 35.435 ( -0.000 0.000 3.827) 3.827 35.435 ( -0.000 0.000 3.827) 3.827 36.744 ( -0.000 0.000 8.425) 8.425 ======================= Grid point 322 (59/59) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 4.218 ( -0.000 -0.000 -0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 5.207 ( 0.000 0.000 0.000) 0.000 5.708 ( 0.000 0.000 0.000) 0.000 5.708 ( 0.000 0.000 0.000) 0.000 6.054 ( 0.000 0.000 0.000) 0.000 6.054 ( 0.000 0.000 0.000) 0.000 6.149 ( -0.000 -0.000 -0.000) 0.000 6.676 ( 0.000 0.000 0.000) 0.000 7.225 ( 0.000 0.000 0.000) 0.000 7.225 ( 0.000 0.000 0.000) 0.000 7.281 ( -0.000 -0.000 -0.000) 0.000 7.416 ( 0.000 0.000 0.000) 0.000 7.622 ( 0.000 0.000 0.000) 0.000 8.185 ( 0.000 0.000 0.000) 0.000 9.336 ( 0.000 0.000 0.000) 0.000 9.336 ( 0.000 0.000 0.000) 0.000 9.409 ( -0.000 -0.000 -0.000) 0.000 9.770 ( 0.000 0.000 0.000) 0.000 9.770 ( 0.000 0.000 0.000) 0.000 10.094 ( 0.000 0.000 0.000) 0.000 11.345 ( 0.000 0.000 0.000) 0.000 11.456 ( -0.000 0.000 -0.000) 0.000 11.456 ( 0.000 0.000 0.000) 0.000 11.715 ( 0.000 0.000 0.000) 0.000 12.202 ( 0.000 0.000 0.000) 0.000 12.202 ( 0.000 0.000 0.000) 0.000 12.539 ( 0.000 0.000 0.000) 0.000 12.832 ( 0.000 0.000 0.000) 0.000 13.084 ( 0.000 0.000 0.000) 0.000 13.084 ( 0.000 0.000 0.000) 0.000 14.460 ( 0.000 0.000 0.000) 0.000 14.537 ( 0.000 0.000 0.000) 0.000 15.223 ( 0.000 0.000 0.000) 0.000 15.875 ( 0.000 0.000 0.000) 0.000 15.875 ( 0.000 0.000 0.000) 0.000 16.855 ( 0.000 0.000 0.000) 0.000 17.890 ( 0.000 0.000 0.000) 0.000 20.554 ( 0.000 0.000 0.000) 0.000 20.554 ( 0.000 0.000 0.000) 0.000 22.442 ( 0.000 0.000 0.000) 0.000 23.348 ( 0.000 0.000 0.000) 0.000 23.348 ( 0.000 0.000 0.000) 0.000 23.375 ( -0.000 -0.000 -0.000) 0.000 23.705 ( 0.000 0.000 0.000) 0.000 23.705 ( 0.000 0.000 0.000) 0.000 23.717 ( 0.000 0.000 0.000) 0.000 24.352 ( 0.000 0.000 0.000) 0.000 25.783 ( 0.000 0.000 0.000) 0.000 30.667 ( 0.000 0.000 0.000) 0.000 30.761 ( 0.000 0.000 0.000) 0.000 30.853 ( 0.000 0.000 0.000) 0.000 30.853 ( 0.000 0.000 0.000) 0.000 30.864 ( -0.000 -0.000 -0.000) 0.000 31.812 ( 0.000 0.000 0.000) 0.000 31.812 ( 0.000 0.000 0.000) 0.000 31.897 ( 0.000 0.000 0.000) 0.000 33.736 ( 0.000 0.000 0.000) 0.000 34.163 ( 0.000 0.000 0.000) 0.000 34.163 ( 0.000 0.000 0.000) 0.000 34.340 ( 0.000 0.000 0.000) 0.000 35.085 ( 0.000 0.000 0.000) 0.000 35.348 ( 0.000 0.000 0.000) 0.000 35.348 ( 0.000 0.000 0.000) 0.000 36.605 ( 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 3/36864 10.0 167.249 167.249 53.917 0.000 0.000 -0.000 3/36864 20.0 38.849 38.849 16.095 0.000 0.000 -0.000 3/36864 30.0 21.337 21.337 9.272 0.000 0.000 -0.000 3/36864 40.0 14.534 14.534 6.490 0.000 0.000 -0.000 3/36864 50.0 11.107 11.107 5.071 0.000 0.000 -0.000 3/36864 60.0 9.101 9.101 4.270 0.000 0.000 -0.000 3/36864 70.0 7.795 7.795 3.776 0.000 0.000 -0.000 3/36864 80.0 6.874 6.874 3.445 0.000 0.000 -0.000 3/36864 90.0 6.185 6.185 3.207 0.000 0.000 -0.000 3/36864 100.0 5.644 5.644 3.024 0.000 0.000 -0.000 3/36864 110.0 5.206 5.206 2.876 0.000 0.000 -0.000 3/36864 120.0 4.840 4.840 2.753 0.000 0.000 -0.000 3/36864 130.0 4.529 4.529 2.646 0.000 0.000 -0.000 3/36864 140.0 4.260 4.260 2.551 0.000 0.000 -0.000 3/36864 150.0 4.024 4.024 2.466 0.000 0.000 -0.000 3/36864 160.0 3.815 3.815 2.388 0.000 0.000 -0.000 3/36864 170.0 3.628 3.628 2.316 0.000 0.000 -0.000 3/36864 180.0 3.460 3.460 2.249 0.000 0.000 -0.000 3/36864 190.0 3.308 3.308 2.186 0.000 0.000 -0.000 3/36864 200.0 3.169 3.169 2.126 0.000 0.000 -0.000 3/36864 210.0 3.042 3.042 2.070 0.000 0.000 -0.000 3/36864 220.0 2.925 2.925 2.016 0.000 0.000 -0.000 3/36864 230.0 2.817 2.817 1.965 0.000 0.000 -0.000 3/36864 240.0 2.717 2.717 1.916 0.000 0.000 -0.000 3/36864 250.0 2.624 2.624 1.869 0.000 0.000 -0.000 3/36864 260.0 2.537 2.537 1.824 0.000 0.000 -0.000 3/36864 270.0 2.456 2.456 1.781 0.000 0.000 -0.000 3/36864 280.0 2.380 2.380 1.739 0.000 0.000 -0.000 3/36864 290.0 2.309 2.309 1.700 0.000 0.000 -0.000 3/36864 300.0 2.242 2.242 1.662 0.000 0.000 -0.000 3/36864 310.0 2.179 2.179 1.625 0.000 0.000 -0.000 3/36864 320.0 2.119 2.119 1.589 0.000 0.000 -0.000 3/36864 330.0 2.063 2.063 1.555 0.000 0.000 -0.000 3/36864 340.0 2.009 2.009 1.523 0.000 0.000 -0.000 3/36864 350.0 1.958 1.958 1.491 0.000 0.000 -0.000 3/36864 360.0 1.910 1.910 1.461 0.000 0.000 -0.000 3/36864 370.0 1.864 1.864 1.432 0.000 0.000 -0.000 3/36864 380.0 1.820 1.820 1.403 0.000 0.000 -0.000 3/36864 390.0 1.778 1.778 1.376 0.000 0.000 -0.000 3/36864 400.0 1.738 1.738 1.350 0.000 0.000 -0.000 3/36864 410.0 1.700 1.700 1.324 0.000 0.000 -0.000 3/36864 420.0 1.663 1.663 1.300 0.000 0.000 -0.000 3/36864 430.0 1.628 1.628 1.276 0.000 0.000 -0.000 3/36864 440.0 1.594 1.594 1.253 0.000 0.000 -0.000 3/36864 450.0 1.562 1.562 1.231 0.000 0.000 -0.000 3/36864 460.0 1.531 1.531 1.209 0.000 0.000 -0.000 3/36864 470.0 1.501 1.501 1.188 0.000 0.000 -0.000 3/36864 480.0 1.473 1.473 1.168 0.000 0.000 -0.000 3/36864 490.0 1.445 1.445 1.149 0.000 0.000 -0.000 3/36864 500.0 1.418 1.418 1.130 0.000 0.000 -0.000 3/36864 510.0 1.393 1.393 1.111 0.000 0.000 -0.000 3/36864 520.0 1.368 1.368 1.093 0.000 0.000 -0.000 3/36864 530.0 1.344 1.344 1.076 0.000 0.000 -0.000 3/36864 540.0 1.321 1.321 1.059 0.000 0.000 -0.000 3/36864 550.0 1.299 1.299 1.043 0.000 0.000 -0.000 3/36864 560.0 1.277 1.277 1.027 0.000 0.000 -0.000 3/36864 570.0 1.256 1.256 1.012 0.000 0.000 -0.000 3/36864 580.0 1.236 1.236 0.997 0.000 0.000 -0.000 3/36864 590.0 1.216 1.216 0.982 0.000 0.000 -0.000 3/36864 600.0 1.197 1.197 0.968 0.000 0.000 -0.000 3/36864 610.0 1.179 1.179 0.954 0.000 0.000 -0.000 3/36864 620.0 1.161 1.161 0.941 0.000 0.000 -0.000 3/36864 630.0 1.144 1.144 0.928 0.000 0.000 -0.000 3/36864 640.0 1.127 1.127 0.915 0.000 0.000 -0.000 3/36864 650.0 1.110 1.110 0.902 0.000 0.000 -0.000 3/36864 660.0 1.094 1.094 0.890 0.000 0.000 -0.000 3/36864 670.0 1.079 1.079 0.879 0.000 0.000 -0.000 3/36864 680.0 1.064 1.064 0.867 0.000 0.000 -0.000 3/36864 690.0 1.049 1.049 0.856 0.000 0.000 -0.000 3/36864 700.0 1.035 1.035 0.845 0.000 0.000 -0.000 3/36864 710.0 1.021 1.021 0.834 0.000 0.000 -0.000 3/36864 720.0 1.008 1.008 0.824 0.000 0.000 -0.000 3/36864 730.0 0.994 0.994 0.814 0.000 0.000 -0.000 3/36864 740.0 0.982 0.982 0.804 0.000 0.000 -0.000 3/36864 750.0 0.969 0.969 0.794 0.000 0.000 -0.000 3/36864 760.0 0.957 0.957 0.785 0.000 0.000 -0.000 3/36864 770.0 0.945 0.945 0.775 0.000 0.000 -0.000 3/36864 780.0 0.933 0.933 0.766 0.000 0.000 -0.000 3/36864 790.0 0.922 0.922 0.757 0.000 0.000 -0.000 3/36864 800.0 0.911 0.911 0.749 0.000 0.000 -0.000 3/36864 810.0 0.900 0.900 0.740 0.000 0.000 -0.000 3/36864 820.0 0.890 0.890 0.732 0.000 0.000 -0.000 3/36864 830.0 0.879 0.879 0.724 0.000 0.000 -0.000 3/36864 840.0 0.869 0.869 0.716 0.000 0.000 -0.000 3/36864 850.0 0.860 0.860 0.708 0.000 0.000 -0.000 3/36864 860.0 0.850 0.850 0.700 0.000 0.000 -0.000 3/36864 870.0 0.840 0.840 0.693 0.000 0.000 -0.000 3/36864 880.0 0.831 0.831 0.686 0.000 0.000 -0.000 3/36864 890.0 0.822 0.822 0.679 0.000 0.000 -0.000 3/36864 900.0 0.813 0.813 0.672 0.000 0.000 -0.000 3/36864 910.0 0.805 0.805 0.665 0.000 0.000 -0.000 3/36864 920.0 0.796 0.796 0.658 0.000 0.000 -0.000 3/36864 930.0 0.788 0.788 0.651 0.000 0.000 -0.000 3/36864 940.0 0.780 0.780 0.645 0.000 0.000 -0.000 3/36864 950.0 0.772 0.772 0.639 0.000 0.000 -0.000 3/36864 960.0 0.764 0.764 0.632 0.000 0.000 -0.000 3/36864 970.0 0.757 0.757 0.626 0.000 0.000 -0.000 3/36864 980.0 0.749 0.749 0.620 0.000 0.000 -0.000 3/36864 990.0 0.742 0.742 0.614 0.000 0.000 -0.000 3/36864 1000.0 0.734 0.734 0.608 0.000 0.000 -0.000 3/36864 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:54:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|