# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/a51d2898-95e0-45c6-8e7f-bf4b76748798/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for CsTa(CuTe2)2 / Pna2_1 (33) / materials id 505322](https://mdr.nims.go.jp/datasets/e4b24f5e-f3c5-430a-9220-444c2414487a) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 09:42:18]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pna2_1 (33)Number of symmetry operations in supercell: 16------------------------------ primitive cell ------------------------------Lattice vectors: a 8.153629810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.465499300000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.917971240000000Atomic positions (fractional): *1 Cs 0.20458730397175 0.43821983598567 0.01687788806058 132.905 2 Cs 0.79541269602825 0.56178016401433 0.51687788806058 132.905 3 Cs 0.29541269602825 0.93821983598567 0.51687788806058 132.905 4 Cs 0.70458730397175 0.06178016401433 0.01687788806058 132.905 *5 Ta 0.20491544094519 0.14748916282278 0.25938909965163 180.948 6 Ta 0.79508455905481 0.85251083717722 0.75938909965164 180.948 7 Ta 0.29508455905481 0.64748916282278 0.75938909965164 180.948 8 Ta 0.70491544094519 0.35251083717722 0.25938909965163 180.948 *9 Cu 0.46074444006394 0.24753952768560 0.26563153131702 63.546 10 Cu 0.53925555993606 0.75246047231440 0.76563153131702 63.546 11 Cu 0.03925555993606 0.74753952768560 0.76563153131702 63.546 12 Cu 0.96074444006394 0.25246047231440 0.26563153131702 63.546 *13 Cu 0.29433244668460 0.64682524751224 0.25891110151283 63.546 14 Cu 0.70566755331540 0.35317475248776 0.75891110151283 63.546 15 Cu 0.20566755331540 0.14682524751224 0.75891110151283 63.546 16 Cu 0.79433244668460 0.85317475248776 0.25891110151283 63.546 *17 Te 0.46828249756674 0.14370496184027 0.51481747525376 127.600 18 Te 0.53171750243326 0.85629503815973 0.01481747525376 127.600 19 Te 0.03171750243327 0.64370496184027 0.01481747525376 127.600 20 Te 0.96828249756674 0.35629503815973 0.51481747525376 127.600 *21 Te 0.44345563114620 0.35059786086131 0.51533695809895 127.600 22 Te 0.55654436885380 0.64940213913869 0.01533695809895 127.600 23 Te 0.05654436885380 0.85059786086131 0.01533695809895 127.600 24 Te 0.94345563114620 0.14940213913869 0.51533695809895 127.600 *25 Te 0.21075832515104 0.25226849839486 0.99706052150307 127.600 26 Te 0.78924167484896 0.74773150160514 0.49706052150307 127.600 27 Te 0.28924167484896 0.75226849839486 0.49706052150307 127.600 28 Te 0.71075832515104 0.24773150160514 0.99706052150307 127.600 *29 Te 0.19177507453240 0.04317008949596 0.00737543460213 127.600 30 Te 0.80822492546760 0.95682991050404 0.50737543460213 127.600 31 Te 0.30822492546760 0.54317008949596 0.50737543460213 127.600 32 Te 0.69177507453240 0.45682991050404 0.00737543460213 127.600-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.153629810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.465499300000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.917971240000000Atomic positions (fractional): *1 Cs 0.20458730397175 0.43821983598567 0.01687788806058 132.905 > 1 2 Cs 0.79541269602825 0.56178016401433 0.51687788806058 132.905 > 2 3 Cs 0.29541269602825 0.93821983598567 0.51687788806058 132.905 > 3 4 Cs 0.70458730397175 0.06178016401433 0.01687788806058 132.905 > 4 *5 Ta 0.20491544094519 0.14748916282278 0.25938909965163 180.948 > 5 6 Ta 0.79508455905481 0.85251083717722 0.75938909965164 180.948 > 6 7 Ta 0.29508455905481 0.64748916282278 0.75938909965164 180.948 > 7 8 Ta 0.70491544094519 0.35251083717722 0.25938909965163 180.948 > 8 *9 Cu 0.46074444006394 0.24753952768560 0.26563153131702 63.546 > 9 10 Cu 0.53925555993606 0.75246047231440 0.76563153131702 63.546 > 10 11 Cu 0.03925555993606 0.74753952768560 0.76563153131702 63.546 > 11 12 Cu 0.96074444006394 0.25246047231440 0.26563153131702 63.546 > 12 *13 Cu 0.29433244668460 0.64682524751224 0.25891110151283 63.546 > 13 14 Cu 0.70566755331540 0.35317475248776 0.75891110151283 63.546 > 14 15 Cu 0.20566755331540 0.14682524751224 0.75891110151283 63.546 > 15 16 Cu 0.79433244668460 0.85317475248776 0.25891110151283 63.546 > 16 *17 Te 0.46828249756674 0.14370496184027 0.51481747525376 127.600 > 17 18 Te 0.53171750243326 0.85629503815973 0.01481747525376 127.600 > 18 19 Te 0.03171750243327 0.64370496184027 0.01481747525376 127.600 > 19 20 Te 0.96828249756674 0.35629503815973 0.51481747525376 127.600 > 20 *21 Te 0.44345563114620 0.35059786086131 0.51533695809895 127.600 > 21 22 Te 0.55654436885380 0.64940213913869 0.01533695809895 127.600 > 22 23 Te 0.05654436885380 0.85059786086131 0.01533695809895 127.600 > 23 24 Te 0.94345563114620 0.14940213913869 0.51533695809895 127.600 > 24 *25 Te 0.21075832515104 0.25226849839486 0.99706052150307 127.600 > 25 26 Te 0.78924167484896 0.74773150160514 0.49706052150307 127.600 > 26 27 Te 0.28924167484896 0.75226849839486 0.49706052150307 127.600 > 27 28 Te 0.71075832515104 0.24773150160514 0.99706052150307 127.600 > 28 *29 Te 0.19177507453240 0.04317008949596 0.00737543460213 127.600 > 29 30 Te 0.80822492546760 0.95682991050404 0.50737543460213 127.600 > 30 31 Te 0.30822492546760 0.54317008949596 0.50737543460213 127.600 > 31 32 Te 0.69177507453240 0.45682991050404 0.00737543460213 127.600 > 32-------------------------------- super cell --------------------------------Lattice vectors: a 16.307259620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.465499300000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.835942480000000Atomic positions (fractional): *1 Cs 0.10229365198588 0.43821983598567 0.00843894403029 132.905 > 1 2 Cs 0.60229365198588 0.43821983598567 0.00843894403029 132.905 > 1 3 Cs 0.10229365198588 0.43821983598567 0.50843894403029 132.905 > 1 4 Cs 0.60229365198588 0.43821983598567 0.50843894403029 132.905 > 1 5 Cs 0.39770634801413 0.56178016401433 0.25843894403029 132.905 > 2 6 Cs 0.89770634801412 0.56178016401433 0.25843894403029 132.905 > 2 7 Cs 0.39770634801413 0.56178016401433 0.75843894403029 132.905 > 2 8 Cs 0.89770634801412 0.56178016401433 0.75843894403029 132.905 > 2 9 Cs 0.14770634801412 0.93821983598567 0.25843894403029 132.905 > 3 10 Cs 0.64770634801412 0.93821983598567 0.25843894403029 132.905 > 3 11 Cs 0.14770634801412 0.93821983598567 0.75843894403029 132.905 > 3 12 Cs 0.64770634801412 0.93821983598567 0.75843894403029 132.905 > 3 13 Cs 0.35229365198587 0.06178016401433 0.00843894403029 132.905 > 4 14 Cs 0.85229365198588 0.06178016401433 0.00843894403029 132.905 > 4 15 Cs 0.35229365198587 0.06178016401433 0.50843894403029 132.905 > 4 16 Cs 0.85229365198588 0.06178016401433 0.50843894403029 132.905 > 4 *17 Ta 0.10245772047260 0.14748916282278 0.12969454982582 180.948 > 5 18 Ta 0.60245772047260 0.14748916282278 0.12969454982582 180.948 > 5 19 Ta 0.10245772047260 0.14748916282278 0.62969454982582 180.948 > 5 20 Ta 0.60245772047260 0.14748916282278 0.62969454982582 180.948 > 5 21 Ta 0.39754227952740 0.85251083717722 0.37969454982582 180.948 > 6 22 Ta 0.89754227952740 0.85251083717722 0.37969454982582 180.948 > 6 23 Ta 0.39754227952740 0.85251083717722 0.87969454982582 180.948 > 6 24 Ta 0.89754227952740 0.85251083717722 0.87969454982582 180.948 > 6 25 Ta 0.14754227952740 0.64748916282278 0.37969454982582 180.948 > 7 26 Ta 0.64754227952740 0.64748916282278 0.37969454982582 180.948 > 7 27 Ta 0.14754227952740 0.64748916282278 0.87969454982582 180.948 > 7 28 Ta 0.64754227952740 0.64748916282278 0.87969454982582 180.948 > 7 29 Ta 0.35245772047260 0.35251083717722 0.12969454982582 180.948 > 8 30 Ta 0.85245772047260 0.35251083717722 0.12969454982582 180.948 > 8 31 Ta 0.35245772047260 0.35251083717722 0.62969454982582 180.948 > 8 32 Ta 0.85245772047260 0.35251083717722 0.62969454982582 180.948 > 8 *33 Cu 0.23037222003197 0.24753952768560 0.13281576565851 63.546 > 9 34 Cu 0.73037222003197 0.24753952768560 0.13281576565851 63.546 > 9 35 Cu 0.23037222003197 0.24753952768560 0.63281576565851 63.546 > 9 36 Cu 0.73037222003197 0.24753952768560 0.63281576565851 63.546 > 9 37 Cu 0.26962777996803 0.75246047231440 0.38281576565851 63.546 > 10 38 Cu 0.76962777996803 0.75246047231440 0.38281576565851 63.546 > 10 39 Cu 0.26962777996803 0.75246047231440 0.88281576565851 63.546 > 10 40 Cu 0.76962777996803 0.75246047231440 0.88281576565851 63.546 > 10 41 Cu 0.01962777996803 0.74753952768560 0.38281576565851 63.546 > 11 42 Cu 0.51962777996803 0.74753952768560 0.38281576565851 63.546 > 11 43 Cu 0.01962777996803 0.74753952768560 0.88281576565851 63.546 > 11 44 Cu 0.51962777996803 0.74753952768560 0.88281576565851 63.546 > 11 45 Cu 0.48037222003197 0.25246047231440 0.13281576565851 63.546 > 12 46 Cu 0.98037222003197 0.25246047231440 0.13281576565851 63.546 > 12 47 Cu 0.48037222003197 0.25246047231440 0.63281576565851 63.546 > 12 48 Cu 0.98037222003197 0.25246047231440 0.63281576565851 63.546 > 12 *49 Cu 0.14716622334230 0.64682524751224 0.12945555075642 63.546 > 13 50 Cu 0.64716622334230 0.64682524751224 0.12945555075642 63.546 > 13 51 Cu 0.14716622334230 0.64682524751224 0.62945555075642 63.546 > 13 52 Cu 0.64716622334230 0.64682524751224 0.62945555075642 63.546 > 13 53 Cu 0.35283377665770 0.35317475248776 0.37945555075642 63.546 > 14 54 Cu 0.85283377665770 0.35317475248776 0.37945555075642 63.546 > 14 55 Cu 0.35283377665770 0.35317475248776 0.87945555075642 63.546 > 14 56 Cu 0.85283377665770 0.35317475248776 0.87945555075642 63.546 > 14 57 Cu 0.10283377665770 0.14682524751224 0.37945555075642 63.546 > 15 58 Cu 0.60283377665770 0.14682524751224 0.37945555075642 63.546 > 15 59 Cu 0.10283377665770 0.14682524751224 0.87945555075642 63.546 > 15 60 Cu 0.60283377665770 0.14682524751224 0.87945555075642 63.546 > 15 61 Cu 0.39716622334230 0.85317475248776 0.12945555075642 63.546 > 16 62 Cu 0.89716622334230 0.85317475248776 0.12945555075642 63.546 > 16 63 Cu 0.39716622334230 0.85317475248776 0.62945555075642 63.546 > 16 64 Cu 0.89716622334230 0.85317475248776 0.62945555075642 63.546 > 16 *65 Te 0.23414124878337 0.14370496184027 0.25740873762688 127.600 > 17 66 Te 0.73414124878337 0.14370496184027 0.25740873762688 127.600 > 17 67 Te 0.23414124878337 0.14370496184027 0.75740873762688 127.600 > 17 68 Te 0.73414124878337 0.14370496184027 0.75740873762688 127.600 > 17 69 Te 0.26585875121663 0.85629503815973 0.00740873762688 127.600 > 18 70 Te 0.76585875121663 0.85629503815973 0.00740873762688 127.600 > 18 71 Te 0.26585875121663 0.85629503815973 0.50740873762688 127.600 > 18 72 Te 0.76585875121663 0.85629503815973 0.50740873762688 127.600 > 18 73 Te 0.01585875121663 0.64370496184027 0.00740873762688 127.600 > 19 74 Te 0.51585875121663 0.64370496184027 0.00740873762688 127.600 > 19 75 Te 0.01585875121663 0.64370496184027 0.50740873762688 127.600 > 19 76 Te 0.51585875121663 0.64370496184027 0.50740873762688 127.600 > 19 77 Te 0.48414124878337 0.35629503815973 0.25740873762688 127.600 > 20 78 Te 0.98414124878337 0.35629503815973 0.25740873762688 127.600 > 20 79 Te 0.48414124878337 0.35629503815973 0.75740873762688 127.600 > 20 80 Te 0.98414124878337 0.35629503815973 0.75740873762688 127.600 > 20 *81 Te 0.22172781557310 0.35059786086131 0.25766847904947 127.600 > 21 82 Te 0.72172781557310 0.35059786086131 0.25766847904947 127.600 > 21 83 Te 0.22172781557310 0.35059786086131 0.75766847904947 127.600 > 21 84 Te 0.72172781557310 0.35059786086131 0.75766847904947 127.600 > 21 85 Te 0.27827218442690 0.64940213913869 0.00766847904947 127.600 > 22 86 Te 0.77827218442690 0.64940213913869 0.00766847904947 127.600 > 22 87 Te 0.27827218442690 0.64940213913869 0.50766847904947 127.600 > 22 88 Te 0.77827218442690 0.64940213913869 0.50766847904947 127.600 > 22 89 Te 0.02827218442690 0.85059786086131 0.00766847904947 127.600 > 23 90 Te 0.52827218442690 0.85059786086131 0.00766847904947 127.600 > 23 91 Te 0.02827218442690 0.85059786086131 0.50766847904947 127.600 > 23 92 Te 0.52827218442690 0.85059786086131 0.50766847904947 127.600 > 23 93 Te 0.47172781557310 0.14940213913869 0.25766847904947 127.600 > 24 94 Te 0.97172781557310 0.14940213913869 0.25766847904947 127.600 > 24 95 Te 0.47172781557310 0.14940213913869 0.75766847904947 127.600 > 24 96 Te 0.97172781557310 0.14940213913869 0.75766847904947 127.600 > 24 *97 Te 0.10537916257552 0.25226849839486 0.49853026075153 127.600 > 25 98 Te 0.60537916257552 0.25226849839486 0.49853026075153 127.600 > 25 99 Te 0.10537916257552 0.25226849839486 0.99853026075153 127.600 > 25 100 Te 0.60537916257552 0.25226849839486 0.99853026075153 127.600 > 25 101 Te 0.39462083742448 0.74773150160514 0.24853026075153 127.600 > 26 102 Te 0.89462083742448 0.74773150160514 0.24853026075153 127.600 > 26 103 Te 0.39462083742448 0.74773150160514 0.74853026075153 127.600 > 26 104 Te 0.89462083742448 0.74773150160514 0.74853026075153 127.600 > 26 105 Te 0.14462083742448 0.75226849839486 0.24853026075153 127.600 > 27 106 Te 0.64462083742448 0.75226849839486 0.24853026075153 127.600 > 27 107 Te 0.14462083742448 0.75226849839486 0.74853026075153 127.600 > 27 108 Te 0.64462083742448 0.75226849839486 0.74853026075153 127.600 > 27 109 Te 0.35537916257552 0.24773150160514 0.49853026075153 127.600 > 28 110 Te 0.85537916257552 0.24773150160514 0.49853026075153 127.600 > 28 111 Te 0.35537916257552 0.24773150160514 0.99853026075153 127.600 > 28 112 Te 0.85537916257552 0.24773150160514 0.99853026075153 127.600 > 28 *113 Te 0.09588753726620 0.04317008949596 0.00368771730107 127.600 > 29 114 Te 0.59588753726620 0.04317008949596 0.00368771730107 127.600 > 29 115 Te 0.09588753726620 0.04317008949596 0.50368771730107 127.600 > 29 116 Te 0.59588753726620 0.04317008949596 0.50368771730107 127.600 > 29 117 Te 0.40411246273380 0.95682991050404 0.25368771730107 127.600 > 30 118 Te 0.90411246273380 0.95682991050404 0.25368771730107 127.600 > 30 119 Te 0.40411246273380 0.95682991050404 0.75368771730107 127.600 > 30 120 Te 0.90411246273380 0.95682991050404 0.75368771730107 127.600 > 30 121 Te 0.15411246273380 0.54317008949596 0.25368771730107 127.600 > 31 122 Te 0.65411246273380 0.54317008949596 0.25368771730107 127.600 > 31 123 Te 0.15411246273380 0.54317008949596 0.75368771730107 127.600 > 31 124 Te 0.65411246273380 0.54317008949596 0.75368771730107 127.600 > 31 125 Te 0.34588753726620 0.45682991050404 0.00368771730107 127.600 > 32 126 Te 0.84588753726620 0.45682991050404 0.00368771730107 127.600 > 32 127 Te 0.34588753726620 0.45682991050404 0.50368771730107 127.600 > 32 128 Te 0.84588753726620 0.45682991050404 0.50368771730107 127.600 > 32----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.2295441 0.0000000 0.0000000 0.0000000 7.1963425 0.0000000 0.0000000 0.0000000 8.4659208-------------------------- Born effective charges -------------------------- 1 Cs 1.6120951 0.1416156 0.0266911 0.1358527 1.7871110 0.0175576 0.0525634 -0.0005343 1.3630249 2 Cs 1.6120951 0.1416156 -0.0266911 0.1358527 1.7871110 -0.0175576 -0.0525634 0.0005343 1.3630249 3 Cs 1.6120951 -0.1416156 -0.0266911 -0.1358527 1.7871110 0.0175576 -0.0525634 -0.0005343 1.3630249 4 Cs 1.6120951 -0.1416156 0.0266911 -0.1358527 1.7871110 -0.0175576 0.0525634 0.0005343 1.3630249 5 Ta 1.2583044 -0.0446059 0.0316729 0.0875354 0.9250043 0.5123292 -0.0031726 0.5573454 1.8430683 6 Ta 1.2583044 -0.0446059 -0.0316729 0.0875354 0.9250043 -0.5123292 0.0031726 -0.5573454 1.8430683 7 Ta 1.2583044 0.0446059 -0.0316729 -0.0875354 0.9250043 0.5123292 0.0031726 0.5573454 1.8430683 8 Ta 1.2583044 0.0446059 0.0316729 -0.0875354 0.9250043 -0.5123292 -0.0031726 -0.5573454 1.8430683 9 Cu 0.3322939 0.1068083 -0.0065084 0.0812786 0.1863756 0.0132047 0.0145090 -0.0141512 0.2310495 10 Cu 0.3322939 0.1068083 0.0065084 0.0812786 0.1863756 -0.0132047 -0.0145090 0.0141512 0.2310495 11 Cu 0.3322939 -0.1068083 0.0065084 -0.0812786 0.1863756 0.0132047 -0.0145090 -0.0141512 0.2310495 12 Cu 0.3322939 -0.1068083 -0.0065084 -0.0812786 0.1863756 -0.0132047 0.0145090 0.0141512 0.2310495 13 Cu 0.3107389 -0.0019810 0.0050648 0.0169746 0.2354141 -0.0893904 0.0028246 -0.0551379 0.4870717 14 Cu 0.3107389 -0.0019810 -0.0050648 0.0169746 0.2354141 0.0893904 -0.0028246 0.0551379 0.4870717 15 Cu 0.3107389 0.0019810 -0.0050648 -0.0169746 0.2354141 -0.0893904 -0.0028246 -0.0551379 0.4870717 16 Cu 0.3107389 0.0019810 0.0050648 -0.0169746 0.2354141 0.0893904 0.0028246 0.0551379 0.4870717 17 Te -1.5526407 0.2849313 -0.5472912 -0.0803853 -0.2208098 0.0791239 -1.0362420 0.3673278 -1.0347331 18 Te -1.5526407 0.2849313 0.5472912 -0.0803853 -0.2208098 -0.0791239 1.0362420 -0.3673278 -1.0347331 19 Te -1.5526407 -0.2849313 0.5472912 0.0803853 -0.2208098 0.0791239 1.0362420 0.3673278 -1.0347331 20 Te -1.5526407 -0.2849313 -0.5472912 0.0803853 -0.2208098 -0.0791239 -1.0362420 -0.3673278 -1.0347331 21 Te -1.5117965 0.1296274 0.5170815 -0.0811353 -0.0059502 -0.0780018 1.0962032 -0.1686859 -1.0380316 22 Te -1.5117965 0.1296274 -0.5170815 -0.0811353 -0.0059502 0.0780018 -1.0962032 0.1686859 -1.0380316 23 Te -1.5117965 -0.1296274 -0.5170815 0.0811353 -0.0059502 -0.0780018 -1.0962032 -0.1686859 -1.0380316 24 Te -1.5117965 -0.1296274 0.5170815 0.0811353 -0.0059502 0.0780018 1.0962032 0.1686859 -1.0380316 25 Te -0.1976186 -0.0620875 0.0064560 -0.0042638 -1.0566926 0.6052111 0.0315061 0.8724358 -0.4192147 26 Te -0.1976186 -0.0620875 -0.0064560 -0.0042638 -1.0566926 -0.6052111 -0.0315061 -0.8724358 -0.4192147 27 Te -0.1976186 0.0620875 -0.0064560 0.0042638 -1.0566926 0.6052111 -0.0315061 0.8724358 -0.4192147 28 Te -0.1976186 0.0620875 0.0064560 0.0042638 -1.0566926 -0.6052111 0.0315061 -0.8724358 -0.4192147 29 Te -0.2513767 0.0500013 0.0362478 0.1296421 -1.8504523 -0.6060673 0.0264692 -1.2351518 -1.4322350 30 Te -0.2513767 0.0500013 -0.0362478 0.1296421 -1.8504523 0.6060673 -0.0264692 1.2351518 -1.4322350 31 Te -0.2513767 -0.0500013 -0.0362478 -0.1296421 -1.8504523 -0.6060673 -0.0264692 -1.2351518 -1.4322350 32 Te -0.2513767 -0.0500013 0.0362478 -0.1296421 -1.8504523 0.6060673 0.0264692 1.2351518 -1.4322350----------------------------------------------------------------------------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: 384/384Permutation basis: 18816/18816Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 4656Number of blocks in projector: 4656Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 1024Use submatrix version of eigh solver.(1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found.(1) 484 eigenvectors found.(1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found.(1) 510 eigenvectors found.(1) Complementary block size: 30(1) Compute compressed projector.(1) Use standard solver.(1) 14 eigenvectors found.--- Eigsh_solver_block: 2 / 6 ---Block_size: 1024Use submatrix version of eigh solver.(1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found.(1) 484 eigenvectors found.(1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 264 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found.(1) 510 eigenvectors found.(1) Complementary block size: 30(1) Compute compressed projector.(1) Use standard solver.(1) 14 eigenvectors found.--- Eigsh_solver_block: 3 / 6 ---Block_size: 1024Use submatrix version of eigh solver.(1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found.(1) 484 eigenvectors found.(1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found.(1) 510 eigenvectors found.(1) Complementary block size: 30(1) Compute compressed projector.(1) Use standard solver.(1) 14 eigenvectors found.--- Eigsh_solver_block: 4 / 6 ---Block_size: 528Use submatrix version of eigh solver.(1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 271 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found.(1) 520 eigenvectors found.(1) Complementary block size: 7(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 5 / 6 ---Block_size: 528Use submatrix version of eigh solver.(1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 271 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found.(1) 520 eigenvectors found.(1) Complementary block size: 7(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 6 / 6 ---Block_size: 528Use submatrix version of eigh solver.(1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 271 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found.(1) 520 eigenvectors found.(1) Complementary block size: 7(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.Tree of FC basis block matrices:- (4656, 4584), data: False|-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 7), data: (528, 15) @ (15, 7) |-- (278, 271), data: True |-- (250, 242), data: True|-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 7), data: (528, 15) @ (15, 7) |-- (278, 271), data: True |-- (250, 242), data: True|-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 7), data: (528, 15) @ (15, 7) |-- (278, 271), data: True |-- (250, 242), data: True|-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 11), data: (524, 25) @ (25, 11) |-- (274, 261), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True|-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 10), data: (524, 24) @ (24, 10) |-- (274, 264), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True|-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 10), data: (524, 24) @ (24, 10) |-- (274, 262), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.004Solver_block: 100 / 960 - Time: 1.418Solver_block: 200 / 960 - Time: 1.382Solver_block: 300 / 960 - Time: 1.367Solver_block: 400 / 960 - Time: 1.591Solver_block: 500 / 960 - Time: 1.507Solver_block: 600 / 960 - Time: 1.456Solver_block: 700 / 960 - Time: 1.514Solver_block: 800 / 960 - Time: 1.273Solver_block: 900 / 960 - Time: 1.672Solver_block: 960 / 960 - Time: 1.194Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.182--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384Permutation basis: 18816/18816Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 4656Number of blocks in projector: 4656Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 1024Use submatrix version of eigh solver.(1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found.(1) 484 eigenvectors found.(1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found.(1) 510 eigenvectors found.(1) Complementary block size: 30(1) Compute compressed projector.(1) Use standard solver.(1) 14 eigenvectors found.--- Eigsh_solver_block: 2 / 6 ---Block_size: 1024Use submatrix version of eigh solver.(1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found.(1) 484 eigenvectors found.(1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 264 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found.(1) 510 eigenvectors found.(1) Complementary block size: 30(1) Compute compressed projector.(1) Use standard solver.(1) 14 eigenvectors found.--- Eigsh_solver_block: 3 / 6 ---Block_size: 1024Use submatrix version of eigh solver.(1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found.(1) 484 eigenvectors found.(1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found.(1) 510 eigenvectors found.(1) Complementary block size: 30(1) Compute compressed projector.(1) Use standard solver.(1) 14 eigenvectors found.--- Eigsh_solver_block: 4 / 6 ---Block_size: 528Use submatrix version of eigh solver.(1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 271 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found.(1) 520 eigenvectors found.(1) Complementary block size: 7(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 5 / 6 ---Block_size: 528Use submatrix version of eigh solver.(1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 271 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found.(1) 520 eigenvectors found.(1) Complementary block size: 7(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 6 / 6 ---Block_size: 528Use submatrix version of eigh solver.(1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 271 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found.(1) 520 eigenvectors found.(1) Complementary block size: 7(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.Tree of FC basis block matrices:- (4656, 4584), data: False|-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 7), data: (528, 15) @ (15, 7) |-- (278, 271), data: True |-- (250, 242), data: True|-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 7), data: (528, 15) @ (15, 7) |-- (278, 271), data: True |-- (250, 242), data: True|-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 7), data: (528, 15) @ (15, 7) |-- (278, 271), data: True |-- (250, 242), data: True|-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 11), data: (524, 25) @ (25, 11) |-- (274, 261), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True|-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 10), data: (524, 24) @ (24, 10) |-- (274, 264), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True|-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 10), data: (524, 24) @ (24, 10) |-- (274, 262), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 09:43:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:43:35]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 1 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pna2_1 (33)------------------------------ primitive cell ------------------------------Lattice vectors: a 8.153629810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.465499300000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.917971240000000Atomic positions (fractional): 1 Cs 0.20458730397175 0.43821983598567 0.01687788806058 132.905 2 Cs 0.79541269602825 0.56178016401433 0.51687788806058 132.905 3 Cs 0.29541269602825 0.93821983598567 0.51687788806058 132.905 4 Cs 0.70458730397175 0.06178016401433 0.01687788806058 132.905 5 Ta 0.20491544094519 0.14748916282278 0.25938909965163 180.948 6 Ta 0.79508455905481 0.85251083717722 0.75938909965164 180.948 7 Ta 0.29508455905481 0.64748916282278 0.75938909965164 180.948 8 Ta 0.70491544094519 0.35251083717722 0.25938909965163 180.948 9 Cu 0.46074444006394 0.24753952768560 0.26563153131702 63.546 10 Cu 0.53925555993606 0.75246047231440 0.76563153131702 63.546 11 Cu 0.03925555993606 0.74753952768560 0.76563153131702 63.546 12 Cu 0.96074444006394 0.25246047231440 0.26563153131702 63.546 13 Cu 0.29433244668460 0.64682524751224 0.25891110151283 63.546 14 Cu 0.70566755331540 0.35317475248776 0.75891110151283 63.546 15 Cu 0.20566755331540 0.14682524751224 0.75891110151283 63.546 16 Cu 0.79433244668460 0.85317475248776 0.25891110151283 63.546 17 Te 0.46828249756674 0.14370496184027 0.51481747525376 127.600 18 Te 0.53171750243326 0.85629503815973 0.01481747525376 127.600 19 Te 0.03171750243327 0.64370496184027 0.01481747525376 127.600 20 Te 0.96828249756674 0.35629503815973 0.51481747525376 127.600 21 Te 0.44345563114620 0.35059786086131 0.51533695809895 127.600 22 Te 0.55654436885380 0.64940213913869 0.01533695809895 127.600 23 Te 0.05654436885380 0.85059786086131 0.01533695809895 127.600 24 Te 0.94345563114620 0.14940213913869 0.51533695809895 127.600 25 Te 0.21075832515104 0.25226849839486 0.99706052150307 127.600 26 Te 0.78924167484896 0.74773150160514 0.49706052150307 127.600 27 Te 0.28924167484896 0.75226849839486 0.49706052150307 127.600 28 Te 0.71075832515104 0.24773150160514 0.99706052150307 127.600 29 Te 0.19177507453240 0.04317008949596 0.00737543460213 127.600 30 Te 0.80822492546760 0.95682991050404 0.50737543460213 127.600 31 Te 0.30822492546760 0.54317008949596 0.50737543460213 127.600 32 Te 0.69177507453240 0.45682991050404 0.00737543460213 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 16.307259620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.465499300000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.835942480000000Atomic positions (fractional): 1 Cs 0.10229365198588 0.43821983598567 0.00843894403029 132.905 > 1 2 Cs 0.60229365198588 0.43821983598567 0.00843894403029 132.905 > 1 3 Cs 0.10229365198588 0.43821983598567 0.50843894403029 132.905 > 1 4 Cs 0.60229365198588 0.43821983598567 0.50843894403029 132.905 > 1 5 Cs 0.39770634801413 0.56178016401433 0.25843894403029 132.905 > 5 6 Cs 0.89770634801412 0.56178016401433 0.25843894403029 132.905 > 5 7 Cs 0.39770634801413 0.56178016401433 0.75843894403029 132.905 > 5 8 Cs 0.89770634801412 0.56178016401433 0.75843894403029 132.905 > 5 9 Cs 0.14770634801412 0.93821983598567 0.25843894403029 132.905 > 9 10 Cs 0.64770634801412 0.93821983598567 0.25843894403029 132.905 > 9 11 Cs 0.14770634801412 0.93821983598567 0.75843894403029 132.905 > 9 12 Cs 0.64770634801412 0.93821983598567 0.75843894403029 132.905 > 9 13 Cs 0.35229365198587 0.06178016401433 0.00843894403029 132.905 > 13 14 Cs 0.85229365198588 0.06178016401433 0.00843894403029 132.905 > 13 15 Cs 0.35229365198587 0.06178016401433 0.50843894403029 132.905 > 13 16 Cs 0.85229365198588 0.06178016401433 0.50843894403029 132.905 > 13 17 Ta 0.10245772047260 0.14748916282278 0.12969454982582 180.948 > 17 18 Ta 0.60245772047260 0.14748916282278 0.12969454982582 180.948 > 17 19 Ta 0.10245772047260 0.14748916282278 0.62969454982582 180.948 > 17 20 Ta 0.60245772047260 0.14748916282278 0.62969454982582 180.948 > 17 21 Ta 0.39754227952740 0.85251083717722 0.37969454982582 180.948 > 21 22 Ta 0.89754227952740 0.85251083717722 0.37969454982582 180.948 > 21 23 Ta 0.39754227952740 0.85251083717722 0.87969454982582 180.948 > 21 24 Ta 0.89754227952740 0.85251083717722 0.87969454982582 180.948 > 21 25 Ta 0.14754227952740 0.64748916282278 0.37969454982582 180.948 > 25 26 Ta 0.64754227952740 0.64748916282278 0.37969454982582 180.948 > 25 27 Ta 0.14754227952740 0.64748916282278 0.87969454982582 180.948 > 25 28 Ta 0.64754227952740 0.64748916282278 0.87969454982582 180.948 > 25 29 Ta 0.35245772047260 0.35251083717722 0.12969454982582 180.948 > 29 30 Ta 0.85245772047260 0.35251083717722 0.12969454982582 180.948 > 29 31 Ta 0.35245772047260 0.35251083717722 0.62969454982582 180.948 > 29 32 Ta 0.85245772047260 0.35251083717722 0.62969454982582 180.948 > 29 33 Cu 0.23037222003197 0.24753952768560 0.13281576565851 63.546 > 33 34 Cu 0.73037222003197 0.24753952768560 0.13281576565851 63.546 > 33 35 Cu 0.23037222003197 0.24753952768560 0.63281576565851 63.546 > 33 36 Cu 0.73037222003197 0.24753952768560 0.63281576565851 63.546 > 33 37 Cu 0.26962777996803 0.75246047231440 0.38281576565851 63.546 > 37 38 Cu 0.76962777996803 0.75246047231440 0.38281576565851 63.546 > 37 39 Cu 0.26962777996803 0.75246047231440 0.88281576565851 63.546 > 37 40 Cu 0.76962777996803 0.75246047231440 0.88281576565851 63.546 > 37 41 Cu 0.01962777996803 0.74753952768560 0.38281576565851 63.546 > 41 42 Cu 0.51962777996803 0.74753952768560 0.38281576565851 63.546 > 41 43 Cu 0.01962777996803 0.74753952768560 0.88281576565851 63.546 > 41 44 Cu 0.51962777996803 0.74753952768560 0.88281576565851 63.546 > 41 45 Cu 0.48037222003197 0.25246047231440 0.13281576565851 63.546 > 45 46 Cu 0.98037222003197 0.25246047231440 0.13281576565851 63.546 > 45 47 Cu 0.48037222003197 0.25246047231440 0.63281576565851 63.546 > 45 48 Cu 0.98037222003197 0.25246047231440 0.63281576565851 63.546 > 45 49 Cu 0.14716622334230 0.64682524751224 0.12945555075642 63.546 > 49 50 Cu 0.64716622334230 0.64682524751224 0.12945555075642 63.546 > 49 51 Cu 0.14716622334230 0.64682524751224 0.62945555075642 63.546 > 49 52 Cu 0.64716622334230 0.64682524751224 0.62945555075642 63.546 > 49 53 Cu 0.35283377665770 0.35317475248776 0.37945555075642 63.546 > 53 54 Cu 0.85283377665770 0.35317475248776 0.37945555075642 63.546 > 53 55 Cu 0.35283377665770 0.35317475248776 0.87945555075642 63.546 > 53 56 Cu 0.85283377665770 0.35317475248776 0.87945555075642 63.546 > 53 57 Cu 0.10283377665770 0.14682524751224 0.37945555075642 63.546 > 57 58 Cu 0.60283377665770 0.14682524751224 0.37945555075642 63.546 > 57 59 Cu 0.10283377665770 0.14682524751224 0.87945555075642 63.546 > 57 60 Cu 0.60283377665770 0.14682524751224 0.87945555075642 63.546 > 57 61 Cu 0.39716622334230 0.85317475248776 0.12945555075642 63.546 > 61 62 Cu 0.89716622334230 0.85317475248776 0.12945555075642 63.546 > 61 63 Cu 0.39716622334230 0.85317475248776 0.62945555075642 63.546 > 61 64 Cu 0.89716622334230 0.85317475248776 0.62945555075642 63.546 > 61 65 Te 0.23414124878337 0.14370496184027 0.25740873762688 127.600 > 65 66 Te 0.73414124878337 0.14370496184027 0.25740873762688 127.600 > 65 67 Te 0.23414124878337 0.14370496184027 0.75740873762688 127.600 > 65 68 Te 0.73414124878337 0.14370496184027 0.75740873762688 127.600 > 65 69 Te 0.26585875121663 0.85629503815973 0.00740873762688 127.600 > 69 70 Te 0.76585875121663 0.85629503815973 0.00740873762688 127.600 > 69 71 Te 0.26585875121663 0.85629503815973 0.50740873762688 127.600 > 69 72 Te 0.76585875121663 0.85629503815973 0.50740873762688 127.600 > 69 73 Te 0.01585875121663 0.64370496184027 0.00740873762688 127.600 > 73 74 Te 0.51585875121663 0.64370496184027 0.00740873762688 127.600 > 73 75 Te 0.01585875121663 0.64370496184027 0.50740873762688 127.600 > 73 76 Te 0.51585875121663 0.64370496184027 0.50740873762688 127.600 > 73 77 Te 0.48414124878337 0.35629503815973 0.25740873762688 127.600 > 77 78 Te 0.98414124878337 0.35629503815973 0.25740873762688 127.600 > 77 79 Te 0.48414124878337 0.35629503815973 0.75740873762688 127.600 > 77 80 Te 0.98414124878337 0.35629503815973 0.75740873762688 127.600 > 77 81 Te 0.22172781557310 0.35059786086131 0.25766847904947 127.600 > 81 82 Te 0.72172781557310 0.35059786086131 0.25766847904947 127.600 > 81 83 Te 0.22172781557310 0.35059786086131 0.75766847904947 127.600 > 81 84 Te 0.72172781557310 0.35059786086131 0.75766847904947 127.600 > 81 85 Te 0.27827218442690 0.64940213913869 0.00766847904947 127.600 > 85 86 Te 0.77827218442690 0.64940213913869 0.00766847904947 127.600 > 85 87 Te 0.27827218442690 0.64940213913869 0.50766847904947 127.600 > 85 88 Te 0.77827218442690 0.64940213913869 0.50766847904947 127.600 > 85 89 Te 0.02827218442690 0.85059786086131 0.00766847904947 127.600 > 89 90 Te 0.52827218442690 0.85059786086131 0.00766847904947 127.600 > 89 91 Te 0.02827218442690 0.85059786086131 0.50766847904947 127.600 > 89 92 Te 0.52827218442690 0.85059786086131 0.50766847904947 127.600 > 89 93 Te 0.47172781557310 0.14940213913869 0.25766847904947 127.600 > 93 94 Te 0.97172781557310 0.14940213913869 0.25766847904947 127.600 > 93 95 Te 0.47172781557310 0.14940213913869 0.75766847904947 127.600 > 93 96 Te 0.97172781557310 0.14940213913869 0.75766847904947 127.600 > 93 97 Te 0.10537916257552 0.25226849839486 0.49853026075153 127.600 > 97 98 Te 0.60537916257552 0.25226849839486 0.49853026075153 127.600 > 97 99 Te 0.10537916257552 0.25226849839486 0.99853026075153 127.600 > 97 100 Te 0.60537916257552 0.25226849839486 0.99853026075153 127.600 > 97 101 Te 0.39462083742448 0.74773150160514 0.24853026075153 127.600 > 101 102 Te 0.89462083742448 0.74773150160514 0.24853026075153 127.600 > 101 103 Te 0.39462083742448 0.74773150160514 0.74853026075153 127.600 > 101 104 Te 0.89462083742448 0.74773150160514 0.74853026075153 127.600 > 101 105 Te 0.14462083742448 0.75226849839486 0.24853026075153 127.600 > 105 106 Te 0.64462083742448 0.75226849839486 0.24853026075153 127.600 > 105 107 Te 0.14462083742448 0.75226849839486 0.74853026075153 127.600 > 105 108 Te 0.64462083742448 0.75226849839486 0.74853026075153 127.600 > 105 109 Te 0.35537916257552 0.24773150160514 0.49853026075153 127.600 > 109 110 Te 0.85537916257552 0.24773150160514 0.49853026075153 127.600 > 109 111 Te 0.35537916257552 0.24773150160514 0.99853026075153 127.600 > 109 112 Te 0.85537916257552 0.24773150160514 0.99853026075153 127.600 > 109 113 Te 0.09588753726620 0.04317008949596 0.00368771730107 127.600 > 113 114 Te 0.59588753726620 0.04317008949596 0.00368771730107 127.600 > 113 115 Te 0.09588753726620 0.04317008949596 0.50368771730107 127.600 > 113 116 Te 0.59588753726620 0.04317008949596 0.50368771730107 127.600 > 113 117 Te 0.40411246273380 0.95682991050404 0.25368771730107 127.600 > 117 118 Te 0.90411246273380 0.95682991050404 0.25368771730107 127.600 > 117 119 Te 0.40411246273380 0.95682991050404 0.75368771730107 127.600 > 117 120 Te 0.90411246273380 0.95682991050404 0.75368771730107 127.600 > 117 121 Te 0.15411246273380 0.54317008949596 0.25368771730107 127.600 > 121 122 Te 0.65411246273380 0.54317008949596 0.25368771730107 127.600 > 121 123 Te 0.15411246273380 0.54317008949596 0.75368771730107 127.600 > 121 124 Te 0.65411246273380 0.54317008949596 0.75368771730107 127.600 > 121 125 Te 0.34588753726620 0.45682991050404 0.00368771730107 127.600 > 125 126 Te 0.84588753726620 0.45682991050404 0.00368771730107 127.600 > 125 127 Te 0.34588753726620 0.45682991050404 0.50368771730107 127.600 > 125 128 Te 0.84588753726620 0.45682991050404 0.50368771730107 127.600 > 125----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.2295441 0.0000000 0.0000000 0.0000000 7.1963425 0.0000000 0.0000000 0.0000000 8.4659208-------------------------- Born effective charges -------------------------- 1 Cs 1.6120951 0.1416156 0.0266911 0.1358527 1.7871110 0.0175576 0.0525634 -0.0005343 1.3630249 2 Cs 1.6120951 0.1416156 -0.0266911 0.1358527 1.7871110 -0.0175576 -0.0525634 0.0005343 1.3630249 3 Cs 1.6120951 -0.1416156 -0.0266911 -0.1358527 1.7871110 0.0175576 -0.0525634 -0.0005343 1.3630249 4 Cs 1.6120951 -0.1416156 0.0266911 -0.1358527 1.7871110 -0.0175576 0.0525634 0.0005343 1.3630249 5 Ta 1.2583044 -0.0446059 0.0316729 0.0875354 0.9250043 0.5123292 -0.0031726 0.5573454 1.8430683 6 Ta 1.2583044 -0.0446059 -0.0316729 0.0875354 0.9250043 -0.5123292 0.0031726 -0.5573454 1.8430683 7 Ta 1.2583044 0.0446059 -0.0316729 -0.0875354 0.9250043 0.5123292 0.0031726 0.5573454 1.8430683 8 Ta 1.2583044 0.0446059 0.0316729 -0.0875354 0.9250043 -0.5123292 -0.0031726 -0.5573454 1.8430683 9 Cu 0.3322939 0.1068083 -0.0065084 0.0812786 0.1863756 0.0132047 0.0145090 -0.0141512 0.2310495 10 Cu 0.3322939 0.1068083 0.0065084 0.0812786 0.1863756 -0.0132047 -0.0145090 0.0141512 0.2310495 11 Cu 0.3322939 -0.1068083 0.0065084 -0.0812786 0.1863756 0.0132047 -0.0145090 -0.0141512 0.2310495 12 Cu 0.3322939 -0.1068083 -0.0065084 -0.0812786 0.1863756 -0.0132047 0.0145090 0.0141512 0.2310495 13 Cu 0.3107389 -0.0019810 0.0050648 0.0169746 0.2354141 -0.0893904 0.0028246 -0.0551379 0.4870717 14 Cu 0.3107389 -0.0019810 -0.0050648 0.0169746 0.2354141 0.0893904 -0.0028246 0.0551379 0.4870717 15 Cu 0.3107389 0.0019810 -0.0050648 -0.0169746 0.2354141 -0.0893904 -0.0028246 -0.0551379 0.4870717 16 Cu 0.3107389 0.0019810 0.0050648 -0.0169746 0.2354141 0.0893904 0.0028246 0.0551379 0.4870717 17 Te -1.5526407 0.2849313 -0.5472912 -0.0803853 -0.2208098 0.0791239 -1.0362420 0.3673278 -1.0347331 18 Te -1.5526407 0.2849313 0.5472912 -0.0803853 -0.2208098 -0.0791239 1.0362420 -0.3673278 -1.0347331 19 Te -1.5526407 -0.2849313 0.5472912 0.0803853 -0.2208098 0.0791239 1.0362420 0.3673278 -1.0347331 20 Te -1.5526407 -0.2849313 -0.5472912 0.0803853 -0.2208098 -0.0791239 -1.0362420 -0.3673278 -1.0347331 21 Te -1.5117965 0.1296274 0.5170815 -0.0811353 -0.0059502 -0.0780018 1.0962032 -0.1686859 -1.0380316 22 Te -1.5117965 0.1296274 -0.5170815 -0.0811353 -0.0059502 0.0780018 -1.0962032 0.1686859 -1.0380316 23 Te -1.5117965 -0.1296274 -0.5170815 0.0811353 -0.0059502 -0.0780018 -1.0962032 -0.1686859 -1.0380316 24 Te -1.5117965 -0.1296274 0.5170815 0.0811353 -0.0059502 0.0780018 1.0962032 0.1686859 -1.0380316 25 Te -0.1976186 -0.0620875 0.0064560 -0.0042638 -1.0566926 0.6052111 0.0315061 0.8724358 -0.4192147 26 Te -0.1976186 -0.0620875 -0.0064560 -0.0042638 -1.0566926 -0.6052111 -0.0315061 -0.8724358 -0.4192147 27 Te -0.1976186 0.0620875 -0.0064560 0.0042638 -1.0566926 0.6052111 -0.0315061 0.8724358 -0.4192147 28 Te -0.1976186 0.0620875 0.0064560 0.0042638 -1.0566926 -0.6052111 0.0315061 -0.8724358 -0.4192147 29 Te -0.2513767 0.0500013 0.0362478 0.1296421 -1.8504523 -0.6060673 0.0264692 -1.2351518 -1.4322350 30 Te -0.2513767 0.0500013 -0.0362478 0.1296421 -1.8504523 0.6060673 -0.0264692 1.2351518 -1.4322350 31 Te -0.2513767 -0.0500013 -0.0362478 -0.1296421 -1.8504523 -0.6060673 -0.0264692 -1.2351518 -1.4322350 32 Te -0.2513767 -0.0500013 0.0362478 -0.1296421 -1.8504523 0.6060673 0.0264692 1.2351518 -1.4322350----------------------------------------------------------------------------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[ 17, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 65, 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[ 81, 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[ 97, 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[ 113, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000001 (zy) 0.00000001 (zy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:44:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:44:21]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 1 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pna2_1 (33)------------------------------ primitive cell ------------------------------Lattice vectors: a 8.153629810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.465499300000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.917971240000000Atomic positions (fractional): 1 Cs 0.20458730397175 0.43821983598567 0.01687788806058 132.905 2 Cs 0.79541269602825 0.56178016401433 0.51687788806058 132.905 3 Cs 0.29541269602825 0.93821983598567 0.51687788806058 132.905 4 Cs 0.70458730397175 0.06178016401433 0.01687788806058 132.905 5 Ta 0.20491544094519 0.14748916282278 0.25938909965163 180.948 6 Ta 0.79508455905481 0.85251083717722 0.75938909965164 180.948 7 Ta 0.29508455905481 0.64748916282278 0.75938909965164 180.948 8 Ta 0.70491544094519 0.35251083717722 0.25938909965163 180.948 9 Cu 0.46074444006394 0.24753952768560 0.26563153131702 63.546 10 Cu 0.53925555993606 0.75246047231440 0.76563153131702 63.546 11 Cu 0.03925555993606 0.74753952768560 0.76563153131702 63.546 12 Cu 0.96074444006394 0.25246047231440 0.26563153131702 63.546 13 Cu 0.29433244668460 0.64682524751224 0.25891110151283 63.546 14 Cu 0.70566755331540 0.35317475248776 0.75891110151283 63.546 15 Cu 0.20566755331540 0.14682524751224 0.75891110151283 63.546 16 Cu 0.79433244668460 0.85317475248776 0.25891110151283 63.546 17 Te 0.46828249756674 0.14370496184027 0.51481747525376 127.600 18 Te 0.53171750243326 0.85629503815973 0.01481747525376 127.600 19 Te 0.03171750243327 0.64370496184027 0.01481747525376 127.600 20 Te 0.96828249756674 0.35629503815973 0.51481747525376 127.600 21 Te 0.44345563114620 0.35059786086131 0.51533695809895 127.600 22 Te 0.55654436885380 0.64940213913869 0.01533695809895 127.600 23 Te 0.05654436885380 0.85059786086131 0.01533695809895 127.600 24 Te 0.94345563114620 0.14940213913869 0.51533695809895 127.600 25 Te 0.21075832515104 0.25226849839486 0.99706052150307 127.600 26 Te 0.78924167484896 0.74773150160514 0.49706052150307 127.600 27 Te 0.28924167484896 0.75226849839486 0.49706052150307 127.600 28 Te 0.71075832515104 0.24773150160514 0.99706052150307 127.600 29 Te 0.19177507453240 0.04317008949596 0.00737543460213 127.600 30 Te 0.80822492546760 0.95682991050404 0.50737543460213 127.600 31 Te 0.30822492546760 0.54317008949596 0.50737543460213 127.600 32 Te 0.69177507453240 0.45682991050404 0.00737543460213 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 16.307259620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.465499300000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.835942480000000Atomic positions (fractional): 1 Cs 0.10229365198588 0.43821983598567 0.00843894403029 132.905 > 1 2 Cs 0.60229365198588 0.43821983598567 0.00843894403029 132.905 > 1 3 Cs 0.10229365198588 0.43821983598567 0.50843894403029 132.905 > 1 4 Cs 0.60229365198588 0.43821983598567 0.50843894403029 132.905 > 1 5 Cs 0.39770634801413 0.56178016401433 0.25843894403029 132.905 > 5 6 Cs 0.89770634801412 0.56178016401433 0.25843894403029 132.905 > 5 7 Cs 0.39770634801413 0.56178016401433 0.75843894403029 132.905 > 5 8 Cs 0.89770634801412 0.56178016401433 0.75843894403029 132.905 > 5 9 Cs 0.14770634801412 0.93821983598567 0.25843894403029 132.905 > 9 10 Cs 0.64770634801412 0.93821983598567 0.25843894403029 132.905 > 9 11 Cs 0.14770634801412 0.93821983598567 0.75843894403029 132.905 > 9 12 Cs 0.64770634801412 0.93821983598567 0.75843894403029 132.905 > 9 13 Cs 0.35229365198587 0.06178016401433 0.00843894403029 132.905 > 13 14 Cs 0.85229365198588 0.06178016401433 0.00843894403029 132.905 > 13 15 Cs 0.35229365198587 0.06178016401433 0.50843894403029 132.905 > 13 16 Cs 0.85229365198588 0.06178016401433 0.50843894403029 132.905 > 13 17 Ta 0.10245772047260 0.14748916282278 0.12969454982582 180.948 > 17 18 Ta 0.60245772047260 0.14748916282278 0.12969454982582 180.948 > 17 19 Ta 0.10245772047260 0.14748916282278 0.62969454982582 180.948 > 17 20 Ta 0.60245772047260 0.14748916282278 0.62969454982582 180.948 > 17 21 Ta 0.39754227952740 0.85251083717722 0.37969454982582 180.948 > 21 22 Ta 0.89754227952740 0.85251083717722 0.37969454982582 180.948 > 21 23 Ta 0.39754227952740 0.85251083717722 0.87969454982582 180.948 > 21 24 Ta 0.89754227952740 0.85251083717722 0.87969454982582 180.948 > 21 25 Ta 0.14754227952740 0.64748916282278 0.37969454982582 180.948 > 25 26 Ta 0.64754227952740 0.64748916282278 0.37969454982582 180.948 > 25 27 Ta 0.14754227952740 0.64748916282278 0.87969454982582 180.948 > 25 28 Ta 0.64754227952740 0.64748916282278 0.87969454982582 180.948 > 25 29 Ta 0.35245772047260 0.35251083717722 0.12969454982582 180.948 > 29 30 Ta 0.85245772047260 0.35251083717722 0.12969454982582 180.948 > 29 31 Ta 0.35245772047260 0.35251083717722 0.62969454982582 180.948 > 29 32 Ta 0.85245772047260 0.35251083717722 0.62969454982582 180.948 > 29 33 Cu 0.23037222003197 0.24753952768560 0.13281576565851 63.546 > 33 34 Cu 0.73037222003197 0.24753952768560 0.13281576565851 63.546 > 33 35 Cu 0.23037222003197 0.24753952768560 0.63281576565851 63.546 > 33 36 Cu 0.73037222003197 0.24753952768560 0.63281576565851 63.546 > 33 37 Cu 0.26962777996803 0.75246047231440 0.38281576565851 63.546 > 37 38 Cu 0.76962777996803 0.75246047231440 0.38281576565851 63.546 > 37 39 Cu 0.26962777996803 0.75246047231440 0.88281576565851 63.546 > 37 40 Cu 0.76962777996803 0.75246047231440 0.88281576565851 63.546 > 37 41 Cu 0.01962777996803 0.74753952768560 0.38281576565851 63.546 > 41 42 Cu 0.51962777996803 0.74753952768560 0.38281576565851 63.546 > 41 43 Cu 0.01962777996803 0.74753952768560 0.88281576565851 63.546 > 41 44 Cu 0.51962777996803 0.74753952768560 0.88281576565851 63.546 > 41 45 Cu 0.48037222003197 0.25246047231440 0.13281576565851 63.546 > 45 46 Cu 0.98037222003197 0.25246047231440 0.13281576565851 63.546 > 45 47 Cu 0.48037222003197 0.25246047231440 0.63281576565851 63.546 > 45 48 Cu 0.98037222003197 0.25246047231440 0.63281576565851 63.546 > 45 49 Cu 0.14716622334230 0.64682524751224 0.12945555075642 63.546 > 49 50 Cu 0.64716622334230 0.64682524751224 0.12945555075642 63.546 > 49 51 Cu 0.14716622334230 0.64682524751224 0.62945555075642 63.546 > 49 52 Cu 0.64716622334230 0.64682524751224 0.62945555075642 63.546 > 49 53 Cu 0.35283377665770 0.35317475248776 0.37945555075642 63.546 > 53 54 Cu 0.85283377665770 0.35317475248776 0.37945555075642 63.546 > 53 55 Cu 0.35283377665770 0.35317475248776 0.87945555075642 63.546 > 53 56 Cu 0.85283377665770 0.35317475248776 0.87945555075642 63.546 > 53 57 Cu 0.10283377665770 0.14682524751224 0.37945555075642 63.546 > 57 58 Cu 0.60283377665770 0.14682524751224 0.37945555075642 63.546 > 57 59 Cu 0.10283377665770 0.14682524751224 0.87945555075642 63.546 > 57 60 Cu 0.60283377665770 0.14682524751224 0.87945555075642 63.546 > 57 61 Cu 0.39716622334230 0.85317475248776 0.12945555075642 63.546 > 61 62 Cu 0.89716622334230 0.85317475248776 0.12945555075642 63.546 > 61 63 Cu 0.39716622334230 0.85317475248776 0.62945555075642 63.546 > 61 64 Cu 0.89716622334230 0.85317475248776 0.62945555075642 63.546 > 61 65 Te 0.23414124878337 0.14370496184027 0.25740873762688 127.600 > 65 66 Te 0.73414124878337 0.14370496184027 0.25740873762688 127.600 > 65 67 Te 0.23414124878337 0.14370496184027 0.75740873762688 127.600 > 65 68 Te 0.73414124878337 0.14370496184027 0.75740873762688 127.600 > 65 69 Te 0.26585875121663 0.85629503815973 0.00740873762688 127.600 > 69 70 Te 0.76585875121663 0.85629503815973 0.00740873762688 127.600 > 69 71 Te 0.26585875121663 0.85629503815973 0.50740873762688 127.600 > 69 72 Te 0.76585875121663 0.85629503815973 0.50740873762688 127.600 > 69 73 Te 0.01585875121663 0.64370496184027 0.00740873762688 127.600 > 73 74 Te 0.51585875121663 0.64370496184027 0.00740873762688 127.600 > 73 75 Te 0.01585875121663 0.64370496184027 0.50740873762688 127.600 > 73 76 Te 0.51585875121663 0.64370496184027 0.50740873762688 127.600 > 73 77 Te 0.48414124878337 0.35629503815973 0.25740873762688 127.600 > 77 78 Te 0.98414124878337 0.35629503815973 0.25740873762688 127.600 > 77 79 Te 0.48414124878337 0.35629503815973 0.75740873762688 127.600 > 77 80 Te 0.98414124878337 0.35629503815973 0.75740873762688 127.600 > 77 81 Te 0.22172781557310 0.35059786086131 0.25766847904947 127.600 > 81 82 Te 0.72172781557310 0.35059786086131 0.25766847904947 127.600 > 81 83 Te 0.22172781557310 0.35059786086131 0.75766847904947 127.600 > 81 84 Te 0.72172781557310 0.35059786086131 0.75766847904947 127.600 > 81 85 Te 0.27827218442690 0.64940213913869 0.00766847904947 127.600 > 85 86 Te 0.77827218442690 0.64940213913869 0.00766847904947 127.600 > 85 87 Te 0.27827218442690 0.64940213913869 0.50766847904947 127.600 > 85 88 Te 0.77827218442690 0.64940213913869 0.50766847904947 127.600 > 85 89 Te 0.02827218442690 0.85059786086131 0.00766847904947 127.600 > 89 90 Te 0.52827218442690 0.85059786086131 0.00766847904947 127.600 > 89 91 Te 0.02827218442690 0.85059786086131 0.50766847904947 127.600 > 89 92 Te 0.52827218442690 0.85059786086131 0.50766847904947 127.600 > 89 93 Te 0.47172781557310 0.14940213913869 0.25766847904947 127.600 > 93 94 Te 0.97172781557310 0.14940213913869 0.25766847904947 127.600 > 93 95 Te 0.47172781557310 0.14940213913869 0.75766847904947 127.600 > 93 96 Te 0.97172781557310 0.14940213913869 0.75766847904947 127.600 > 93 97 Te 0.10537916257552 0.25226849839486 0.49853026075153 127.600 > 97 98 Te 0.60537916257552 0.25226849839486 0.49853026075153 127.600 > 97 99 Te 0.10537916257552 0.25226849839486 0.99853026075153 127.600 > 97 100 Te 0.60537916257552 0.25226849839486 0.99853026075153 127.600 > 97 101 Te 0.39462083742448 0.74773150160514 0.24853026075153 127.600 > 101 102 Te 0.89462083742448 0.74773150160514 0.24853026075153 127.600 > 101 103 Te 0.39462083742448 0.74773150160514 0.74853026075153 127.600 > 101 104 Te 0.89462083742448 0.74773150160514 0.74853026075153 127.600 > 101 105 Te 0.14462083742448 0.75226849839486 0.24853026075153 127.600 > 105 106 Te 0.64462083742448 0.75226849839486 0.24853026075153 127.600 > 105 107 Te 0.14462083742448 0.75226849839486 0.74853026075153 127.600 > 105 108 Te 0.64462083742448 0.75226849839486 0.74853026075153 127.600 > 105 109 Te 0.35537916257552 0.24773150160514 0.49853026075153 127.600 > 109 110 Te 0.85537916257552 0.24773150160514 0.49853026075153 127.600 > 109 111 Te 0.35537916257552 0.24773150160514 0.99853026075153 127.600 > 109 112 Te 0.85537916257552 0.24773150160514 0.99853026075153 127.600 > 109 113 Te 0.09588753726620 0.04317008949596 0.00368771730107 127.600 > 113 114 Te 0.59588753726620 0.04317008949596 0.00368771730107 127.600 > 113 115 Te 0.09588753726620 0.04317008949596 0.50368771730107 127.600 > 113 116 Te 0.59588753726620 0.04317008949596 0.50368771730107 127.600 > 113 117 Te 0.40411246273380 0.95682991050404 0.25368771730107 127.600 > 117 118 Te 0.90411246273380 0.95682991050404 0.25368771730107 127.600 > 117 119 Te 0.40411246273380 0.95682991050404 0.75368771730107 127.600 > 117 120 Te 0.90411246273380 0.95682991050404 0.75368771730107 127.600 > 117 121 Te 0.15411246273380 0.54317008949596 0.25368771730107 127.600 > 121 122 Te 0.65411246273380 0.54317008949596 0.25368771730107 127.600 > 121 123 Te 0.15411246273380 0.54317008949596 0.75368771730107 127.600 > 121 124 Te 0.65411246273380 0.54317008949596 0.75368771730107 127.600 > 121 125 Te 0.34588753726620 0.45682991050404 0.00368771730107 127.600 > 125 126 Te 0.84588753726620 0.45682991050404 0.00368771730107 127.600 > 125 127 Te 0.34588753726620 0.45682991050404 0.50368771730107 127.600 > 125 128 Te 0.84588753726620 0.45682991050404 0.50368771730107 127.600 > 125----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 8.2295441 0.0000000 0.0000000 0.0000000 7.1963425 0.0000000 0.0000000 0.0000000 8.4659208-------------------------- Born effective charges -------------------------- 1 Cs 1.6120951 0.1416156 0.0266911 0.1358527 1.7871110 0.0175576 0.0525634 -0.0005343 1.3630249 2 Cs 1.6120951 0.1416156 -0.0266911 0.1358527 1.7871110 -0.0175576 -0.0525634 0.0005343 1.3630249 3 Cs 1.6120951 -0.1416156 -0.0266911 -0.1358527 1.7871110 0.0175576 -0.0525634 -0.0005343 1.3630249 4 Cs 1.6120951 -0.1416156 0.0266911 -0.1358527 1.7871110 -0.0175576 0.0525634 0.0005343 1.3630249 5 Ta 1.2583044 -0.0446059 0.0316729 0.0875354 0.9250043 0.5123292 -0.0031726 0.5573454 1.8430683 6 Ta 1.2583044 -0.0446059 -0.0316729 0.0875354 0.9250043 -0.5123292 0.0031726 -0.5573454 1.8430683 7 Ta 1.2583044 0.0446059 -0.0316729 -0.0875354 0.9250043 0.5123292 0.0031726 0.5573454 1.8430683 8 Ta 1.2583044 0.0446059 0.0316729 -0.0875354 0.9250043 -0.5123292 -0.0031726 -0.5573454 1.8430683 9 Cu 0.3322939 0.1068083 -0.0065084 0.0812786 0.1863756 0.0132047 0.0145090 -0.0141512 0.2310495 10 Cu 0.3322939 0.1068083 0.0065084 0.0812786 0.1863756 -0.0132047 -0.0145090 0.0141512 0.2310495 11 Cu 0.3322939 -0.1068083 0.0065084 -0.0812786 0.1863756 0.0132047 -0.0145090 -0.0141512 0.2310495 12 Cu 0.3322939 -0.1068083 -0.0065084 -0.0812786 0.1863756 -0.0132047 0.0145090 0.0141512 0.2310495 13 Cu 0.3107389 -0.0019810 0.0050648 0.0169746 0.2354141 -0.0893904 0.0028246 -0.0551379 0.4870717 14 Cu 0.3107389 -0.0019810 -0.0050648 0.0169746 0.2354141 0.0893904 -0.0028246 0.0551379 0.4870717 15 Cu 0.3107389 0.0019810 -0.0050648 -0.0169746 0.2354141 -0.0893904 -0.0028246 -0.0551379 0.4870717 16 Cu 0.3107389 0.0019810 0.0050648 -0.0169746 0.2354141 0.0893904 0.0028246 0.0551379 0.4870717 17 Te -1.5526407 0.2849313 -0.5472912 -0.0803853 -0.2208098 0.0791239 -1.0362420 0.3673278 -1.0347331 18 Te -1.5526407 0.2849313 0.5472912 -0.0803853 -0.2208098 -0.0791239 1.0362420 -0.3673278 -1.0347331 19 Te -1.5526407 -0.2849313 0.5472912 0.0803853 -0.2208098 0.0791239 1.0362420 0.3673278 -1.0347331 20 Te -1.5526407 -0.2849313 -0.5472912 0.0803853 -0.2208098 -0.0791239 -1.0362420 -0.3673278 -1.0347331 21 Te -1.5117965 0.1296274 0.5170815 -0.0811353 -0.0059502 -0.0780018 1.0962032 -0.1686859 -1.0380316 22 Te -1.5117965 0.1296274 -0.5170815 -0.0811353 -0.0059502 0.0780018 -1.0962032 0.1686859 -1.0380316 23 Te -1.5117965 -0.1296274 -0.5170815 0.0811353 -0.0059502 -0.0780018 -1.0962032 -0.1686859 -1.0380316 24 Te -1.5117965 -0.1296274 0.5170815 0.0811353 -0.0059502 0.0780018 1.0962032 0.1686859 -1.0380316 25 Te -0.1976186 -0.0620875 0.0064560 -0.0042638 -1.0566926 0.6052111 0.0315061 0.8724358 -0.4192147 26 Te -0.1976186 -0.0620875 -0.0064560 -0.0042638 -1.0566926 -0.6052111 -0.0315061 -0.8724358 -0.4192147 27 Te -0.1976186 0.0620875 -0.0064560 0.0042638 -1.0566926 0.6052111 -0.0315061 0.8724358 -0.4192147 28 Te -0.1976186 0.0620875 0.0064560 0.0042638 -1.0566926 -0.6052111 0.0315061 -0.8724358 -0.4192147 29 Te -0.2513767 0.0500013 0.0362478 0.1296421 -1.8504523 -0.6060673 0.0264692 -1.2351518 -1.4322350 30 Te -0.2513767 0.0500013 -0.0362478 0.1296421 -1.8504523 0.6060673 -0.0264692 1.2351518 -1.4322350 31 Te -0.2513767 -0.0500013 -0.0362478 -0.1296421 -1.8504523 -0.6060673 -0.0264692 -1.2351518 -1.4322350 32 Te -0.2513767 -0.0500013 0.0362478 -0.1296421 -1.8504523 0.6060673 0.0264692 1.2351518 -1.4322350----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 6 2 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: 0.42, Number of G-points: 307, Lambda: 0.12Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/40) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.304 ( 0.000 0.000 -0.000) 0.000 0.659 ( 0.000 0.000 -0.000) 0.000 0.674 ( 0.000 0.000 -0.000) 0.000 0.828 ( 0.000 0.000 0.000) 0.000 0.845 ( 0.000 0.000 -0.000) 0.000 0.902 ( 0.000 0.000 -0.000) 0.000 0.903 ( 0.000 0.000 -0.000) 0.000 0.943 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 -0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 -0.000) 0.000 1.319 ( 0.000 0.000 -0.000) 0.000 1.386 ( 0.000 0.000 -0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 -0.000) 0.000 1.545 ( 0.000 0.000 -0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 -0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 -0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 -0.000) 0.000 1.757 ( 0.000 0.000 -0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 -0.000) 0.000 1.909 ( 0.000 0.000 -0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.979 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 -0.000) 0.000 2.147 ( 0.000 0.000 -0.000) 0.000 2.166 ( 0.000 0.000 -0.000) 0.000 2.173 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 -0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 -0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 -0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.313 ( 0.000 0.000 0.000) 0.000 4.348 ( 0.000 0.000 -0.000) 0.000 4.348 ( 0.000 0.000 -0.000) 0.000 4.516 ( 0.000 0.000 0.000) 0.000 4.517 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 -0.000) 0.000 4.826 ( 0.000 0.000 -0.000) 0.000 4.828 ( 0.000 0.000 0.000) 0.000 4.924 ( 0.000 0.000 0.000) 0.000 4.925 ( 0.000 0.000 0.000) 0.000 5.067 ( 0.000 0.000 -0.000) 0.000 5.067 ( 0.000 0.000 0.000) 0.000 5.092 ( 0.000 0.000 0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.144 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.146 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 -0.000) 0.000 5.225 ( 0.000 0.000 -0.000) 0.000 5.416 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 -0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 6.692 ( 0.000 0.000 -0.000) 0.000 6.708 ( 0.000 0.000 0.000) 0.000 6.751 ( 0.000 0.000 -0.000) 0.000 6.753 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 6.780 ( 0.000 0.000 0.000) 0.000 6.812 ( 0.000 0.000 -0.000) 0.000 6.826 ( 0.000 0.000 0.000) 0.000 6.827 ( 0.000 0.000 -0.000) 0.000 6.833 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 6.878 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/40) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.195 ( 10.669 0.000 0.000) 10.669 0.299 ( 14.762 0.000 0.000) 14.762 0.503 ( 21.240 0.000 0.000) 21.240 0.556 ( 15.871 0.000 0.000) 15.871 0.621 ( -1.641 0.000 0.000) 1.641 0.698 ( 3.708 0.000 0.000) 3.708 0.889 ( 1.706 0.000 0.000) 1.706 0.926 ( 7.875 0.000 0.000) 7.875 0.943 ( 3.238 0.000 0.000) 3.238 0.954 ( 3.557 0.000 0.000) 3.557 1.019 ( 8.512 0.000 0.000) 8.512 1.213 ( -3.862 0.000 0.000) 3.862 1.256 ( -4.581 0.000 0.000) 4.581 1.286 ( -0.832 0.000 0.000) 0.832 1.311 ( 2.627 0.000 0.000) 2.627 1.361 ( 1.795 0.000 0.000) 1.795 1.385 ( 0.100 0.000 0.000) 0.100 1.448 ( -1.093 0.000 0.000) 1.093 1.487 ( -1.546 0.000 0.000) 1.546 1.518 ( -1.780 0.000 0.000) 1.780 1.535 ( -1.853 0.000 0.000) 1.853 1.581 ( -2.410 0.000 0.000) 2.410 1.602 ( 1.578 0.000 0.000) 1.578 1.627 ( 0.585 0.000 0.000) 0.585 1.669 ( -0.284 0.000 0.000) 0.284 1.695 ( -0.722 0.000 0.000) 0.722 1.767 ( 5.287 0.000 0.000) 5.287 1.771 ( 0.998 0.000 0.000) 0.998 1.779 ( -1.623 0.000 0.000) 1.623 1.843 ( 2.210 0.000 0.000) 2.210 1.892 ( -1.179 0.000 0.000) 1.179 1.944 ( 2.969 0.000 0.000) 2.969 1.947 ( -1.221 0.000 0.000) 1.221 1.973 ( 0.164 0.000 0.000) 0.164 1.994 ( 1.368 0.000 0.000) 1.368 2.042 ( 2.071 0.000 0.000) 2.071 2.108 ( -0.265 0.000 0.000) 0.265 2.156 ( 0.892 0.000 0.000) 0.892 2.180 ( 1.134 0.000 0.000) 1.134 2.184 ( 1.054 0.000 0.000) 1.054 2.511 ( 0.410 0.000 0.000) 0.410 2.540 ( 0.107 0.000 0.000) 0.107 2.595 ( -1.205 0.000 0.000) 1.205 2.608 ( -1.491 0.000 0.000) 1.491 2.723 ( 4.552 0.000 0.000) 4.552 2.745 ( 4.419 0.000 0.000) 4.419 2.830 ( -0.663 0.000 0.000) 0.663 2.850 ( -0.992 0.000 0.000) 0.992 2.915 ( -2.096 0.000 0.000) 2.096 2.931 ( -1.730 0.000 0.000) 1.730 3.212 ( -3.881 0.000 0.000) 3.881 3.226 ( -3.770 0.000 0.000) 3.770 3.552 ( 1.809 0.000 0.000) 1.809 3.557 ( 1.907 0.000 0.000) 1.907 3.803 ( -2.752 0.000 0.000) 2.752 3.820 ( -2.887 0.000 0.000) 2.887 4.301 ( -0.943 0.000 0.000) 0.943 4.302 ( -0.947 0.000 0.000) 0.947 4.333 ( -1.248 0.000 0.000) 1.248 4.334 ( -1.200 0.000 0.000) 1.200 4.529 ( 1.026 0.000 0.000) 1.026 4.532 ( 0.982 0.000 0.000) 0.982 4.596 ( -0.632 0.000 0.000) 0.632 4.598 ( -0.576 0.000 0.000) 0.576 4.773 ( 1.594 0.000 0.000) 1.594 4.774 ( 1.610 0.000 0.000) 1.610 4.828 ( 0.222 0.000 0.000) 0.222 4.829 ( 0.168 0.000 0.000) 0.168 4.921 ( -0.225 0.000 0.000) 0.225 4.923 ( -0.149 0.000 0.000) 0.149 5.071 ( 0.364 0.000 0.000) 0.364 5.071 ( 0.393 0.000 0.000) 0.393 5.091 ( -0.502 0.000 0.000) 0.502 5.093 ( -0.281 0.000 0.000) 0.281 5.116 ( -2.447 0.000 0.000) 2.447 5.121 ( -2.829 0.000 0.000) 2.829 5.148 ( 0.414 0.000 0.000) 0.414 5.150 ( 0.422 0.000 0.000) 0.422 5.217 ( -0.711 0.000 0.000) 0.711 5.218 ( -0.684 0.000 0.000) 0.684 5.441 ( 2.108 0.000 0.000) 2.108 5.442 ( 2.157 0.000 0.000) 2.157 5.664 ( -1.689 0.000 0.000) 1.689 5.668 ( -1.755 0.000 0.000) 1.755 6.695 ( 0.270 0.000 0.000) 0.270 6.714 ( 0.400 0.000 0.000) 0.400 6.742 ( -0.813 0.000 0.000) 0.813 6.749 ( -0.973 0.000 0.000) 0.973 6.769 ( -0.785 0.000 0.000) 0.785 6.772 ( -0.792 0.000 0.000) 0.792 6.804 ( -0.524 0.000 0.000) 0.524 6.818 ( -0.813 0.000 0.000) 0.813 6.820 ( -1.052 0.000 0.000) 1.052 6.850 ( -0.411 0.000 0.000) 0.411 6.865 ( -0.483 0.000 0.000) 0.483 6.902 ( -0.644 0.000 0.000) 0.644======================= Grid point 2 (3/40) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.425 ( 11.326 0.000 0.000) 11.326 0.591 ( 13.182 0.000 0.000) 13.182 0.647 ( 3.737 0.000 0.000) 3.737 0.745 ( 2.490 0.000 0.000) 2.490 0.755 ( 2.288 0.000 0.000) 2.288 0.817 ( 6.607 0.000 0.000) 6.607 0.904 ( 0.092 0.000 0.000) 0.092 1.020 ( 2.185 0.000 0.000) 2.185 1.081 ( 9.563 0.000 0.000) 9.563 1.107 ( 0.656 0.000 0.000) 0.656 1.118 ( -8.268 0.000 0.000) 8.268 1.166 ( 7.347 0.000 0.000) 7.347 1.194 ( 6.264 0.000 0.000) 6.264 1.311 ( 4.027 0.000 0.000) 4.027 1.343 ( 0.950 0.000 0.000) 0.950 1.400 ( 2.292 0.000 0.000) 2.292 1.413 ( 1.753 0.000 0.000) 1.753 1.435 ( -0.025 0.000 0.000) 0.025 1.446 ( -2.645 0.000 0.000) 2.645 1.485 ( -1.625 0.000 0.000) 1.625 1.505 ( -1.152 0.000 0.000) 1.152 1.539 ( -1.038 0.000 0.000) 1.038 1.582 ( -2.791 0.000 0.000) 2.791 1.615 ( -1.511 0.000 0.000) 1.511 1.657 ( -0.770 0.000 0.000) 0.770 1.679 ( -0.861 0.000 0.000) 0.861 1.742 ( -2.298 0.000 0.000) 2.298 1.765 ( -1.655 0.000 0.000) 1.655 1.872 ( 0.822 0.000 0.000) 0.822 1.881 ( 4.712 0.000 0.000) 4.712 1.909 ( 2.041 0.000 0.000) 2.041 1.915 ( -1.748 0.000 0.000) 1.748 2.004 ( 2.786 0.000 0.000) 2.786 2.010 ( 2.609 0.000 0.000) 2.609 2.028 ( 1.604 0.000 0.000) 1.604 2.067 ( 0.489 0.000 0.000) 0.489 2.121 ( 1.990 0.000 0.000) 1.990 2.183 ( 1.593 0.000 0.000) 1.593 2.195 ( 0.060 0.000 0.000) 0.060 2.209 ( 0.955 0.000 0.000) 0.955 2.519 ( 0.463 0.000 0.000) 0.463 2.546 ( 0.533 0.000 0.000) 0.533 2.565 ( -1.663 0.000 0.000) 1.663 2.582 ( -1.114 0.000 0.000) 1.114 2.810 ( -0.065 0.000 0.000) 0.065 2.826 ( 1.192 0.000 0.000) 1.192 2.850 ( 4.980 0.000 0.000) 4.980 2.862 ( -2.812 0.000 0.000) 2.812 2.864 ( 6.159 0.000 0.000) 6.159 2.884 ( -2.611 0.000 0.000) 2.611 3.114 ( -5.602 0.000 0.000) 5.602 3.128 ( -5.602 0.000 0.000) 5.602 3.596 ( 2.403 0.000 0.000) 2.403 3.601 ( 2.465 0.000 0.000) 2.465 3.731 ( -3.962 0.000 0.000) 3.962 3.744 ( -4.150 0.000 0.000) 4.150 4.284 ( -0.517 0.000 0.000) 0.517 4.285 ( -0.492 0.000 0.000) 0.492 4.305 ( -1.316 0.000 0.000) 1.316 4.307 ( -1.308 0.000 0.000) 1.308 4.550 ( 0.934 0.000 0.000) 0.934 4.552 ( 0.903 0.000 0.000) 0.903 4.581 ( -0.752 0.000 0.000) 0.752 4.583 ( -0.756 0.000 0.000) 0.756 4.810 ( 1.697 0.000 0.000) 1.697 4.811 ( 1.723 0.000 0.000) 1.723 4.833 ( 0.180 0.000 0.000) 0.180 4.834 ( 0.215 0.000 0.000) 0.215 4.923 ( 0.746 0.000 0.000) 0.746 4.927 ( 0.841 0.000 0.000) 0.841 5.034 ( -3.886 0.000 0.000) 3.886 5.039 ( -3.897 0.000 0.000) 3.897 5.080 ( 0.555 0.000 0.000) 0.555 5.082 ( 0.568 0.000 0.000) 0.568 5.098 ( -0.188 0.000 0.000) 0.188 5.099 ( -0.176 0.000 0.000) 0.176 5.160 ( 0.718 0.000 0.000) 0.718 5.162 ( 0.727 0.000 0.000) 0.727 5.198 ( -1.059 0.000 0.000) 1.059 5.200 ( -1.026 0.000 0.000) 1.026 5.494 ( 2.913 0.000 0.000) 2.913 5.496 ( 2.898 0.000 0.000) 2.898 5.617 ( -2.759 0.000 0.000) 2.759 5.620 ( -2.838 0.000 0.000) 2.838 6.701 ( 0.305 0.000 0.000) 0.305 6.718 ( -0.057 0.000 0.000) 0.057 6.723 ( -0.925 0.000 0.000) 0.925 6.728 ( -0.906 0.000 0.000) 0.906 6.750 ( -0.915 0.000 0.000) 0.915 6.752 ( -1.007 0.000 0.000) 1.007 6.799 ( -0.882 0.000 0.000) 0.882 6.799 ( -0.604 0.000 0.000) 0.604 6.801 ( 0.040 0.000 0.000) 0.040 6.836 ( -0.962 0.000 0.000) 0.962 6.859 ( 0.039 0.000 0.000) 0.039 6.886 ( -0.932 0.000 0.000) 0.932======================= Grid point 3 (4/40) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.633 ( -8.244 0.000 0.000) 8.244 0.633 ( 8.244 0.000 0.000) 8.244 0.735 ( -3.525 0.000 0.000) 3.525 0.735 ( 3.525 0.000 0.000) 3.525 0.857 ( -7.435 0.000 0.000) 7.435 0.857 ( 7.435 0.000 0.000) 7.435 0.928 ( -6.317 0.000 0.000) 6.317 0.928 ( 6.317 0.000 0.000) 6.317 1.062 ( -1.328 0.000 0.000) 1.328 1.062 ( 1.328 0.000 0.000) 1.328 1.221 ( -2.934 0.000 0.000) 2.934 1.221 ( 2.934 0.000 0.000) 2.934 1.339 ( -5.980 0.000 0.000) 5.980 1.339 ( 5.980 0.000 0.000) 5.980 1.400 ( -0.023 0.000 0.000) 0.023 1.400 ( 0.023 0.000 0.000) 0.023 1.420 ( -0.916 0.000 0.000) 0.916 1.420 ( 0.916 0.000 0.000) 0.916 1.458 ( -0.418 0.000 0.000) 0.418 1.458 ( 0.418 0.000 0.000) 0.418 1.510 ( -4.659 0.000 0.000) 4.659 1.510 ( 4.659 0.000 0.000) 4.659 1.567 ( -2.501 0.000 0.000) 2.501 1.567 ( 2.501 0.000 0.000) 2.501 1.653 ( -1.023 0.000 0.000) 1.023 1.653 ( 1.023 0.000 0.000) 1.023 1.725 ( -1.382 0.000 0.000) 1.382 1.725 ( 1.382 0.000 0.000) 1.382 1.884 ( -0.926 0.000 0.000) 0.926 1.884 ( 0.926 0.000 0.000) 0.926 1.936 ( -0.241 0.000 0.000) 0.241 1.936 ( 0.241 0.000 0.000) 0.241 2.036 ( -0.866 0.000 0.000) 0.866 2.036 ( 0.866 0.000 0.000) 0.866 2.062 ( -1.378 0.000 0.000) 1.378 2.062 ( 1.378 0.000 0.000) 1.378 2.173 ( -2.225 0.000 0.000) 2.225 2.173 ( 2.225 0.000 0.000) 2.225 2.211 ( -0.854 0.000 0.000) 0.854 2.211 ( 0.854 0.000 0.000) 0.854 2.535 ( -1.159 0.000 0.000) 1.159 2.535 ( 1.159 0.000 0.000) 1.159 2.561 ( -0.906 0.000 0.000) 0.906 2.561 ( 0.906 0.000 0.000) 0.906 2.817 ( -1.269 0.000 0.000) 1.269 2.817 ( 1.269 0.000 0.000) 1.269 2.840 ( -1.416 0.000 0.000) 1.416 2.840 ( 1.416 0.000 0.000) 1.416 2.986 ( -6.793 0.000 0.000) 6.793 2.986 ( 6.793 0.000 0.000) 6.793 3.001 ( -6.727 0.000 0.000) 6.727 3.001 ( 6.727 0.000 0.000) 6.727 3.654 ( -3.392 0.000 0.000) 3.392 3.654 ( 3.392 0.000 0.000) 3.392 3.663 ( -3.595 0.000 0.000) 3.595 3.663 ( 3.595 0.000 0.000) 3.595 4.284 ( -0.584 0.000 0.000) 0.584 4.284 ( 0.584 0.000 0.000) 0.584 4.286 ( -0.600 0.000 0.000) 0.600 4.286 ( 0.600 0.000 0.000) 0.600 4.566 ( -0.712 0.000 0.000) 0.712 4.566 ( 0.712 0.000 0.000) 0.712 4.568 ( -0.725 0.000 0.000) 0.725 4.568 ( 0.725 0.000 0.000) 0.725 4.832 ( -0.418 0.000 0.000) 0.418 4.832 ( 0.418 0.000 0.000) 0.418 4.833 ( -0.408 0.000 0.000) 0.408 4.833 ( 0.408 0.000 0.000) 0.408 4.961 ( -2.936 0.000 0.000) 2.936 4.961 ( 2.936 0.000 0.000) 2.936 4.966 ( -2.960 0.000 0.000) 2.960 4.966 ( 2.960 0.000 0.000) 2.960 5.091 ( -0.462 0.000 0.000) 0.462 5.091 ( 0.462 0.000 0.000) 0.462 5.093 ( -0.455 0.000 0.000) 0.455 5.093 ( 0.455 0.000 0.000) 0.455 5.177 ( -0.962 0.000 0.000) 0.962 5.177 ( 0.962 0.000 0.000) 0.962 5.179 ( -0.957 0.000 0.000) 0.957 5.179 ( 0.957 0.000 0.000) 0.957 5.556 ( -3.111 0.000 0.000) 3.111 5.556 ( 3.111 0.000 0.000) 3.111 5.558 ( -3.118 0.000 0.000) 3.118 5.558 ( 3.118 0.000 0.000) 3.118 6.708 ( -0.484 0.000 0.000) 0.484 6.708 ( 0.484 0.000 0.000) 0.484 6.717 ( -0.167 0.000 0.000) 0.167 6.717 ( 0.167 0.000 0.000) 0.167 6.739 ( -0.037 0.000 0.000) 0.037 6.739 ( 0.037 0.000 0.000) 0.037 6.790 ( -0.039 0.000 0.000) 0.039 6.790 ( 0.039 0.000 0.000) 0.039 6.815 ( -0.986 0.000 0.000) 0.986 6.815 ( 0.986 0.000 0.000) 0.986 6.867 ( -0.754 0.000 0.000) 0.754 6.867 ( 0.754 0.000 0.000) 0.754======================= Grid point 7 (5/40) =======================q-point: ( 0.00 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.198 ( 0.000 -6.155 0.000) 6.155 0.198 ( 0.000 6.155 0.000) 6.155 0.389 ( 0.000 -15.157 0.000) 15.157 0.389 ( 0.000 15.157 0.000) 15.157 0.474 ( 0.000 -15.024 0.000) 15.024 0.474 ( 0.000 15.024 0.000) 15.024 0.855 ( 0.000 -3.247 0.000) 3.247 0.855 ( 0.000 3.247 0.000) 3.247 0.887 ( 0.000 -1.665 0.000) 1.665 0.887 ( 0.000 1.665 0.000) 1.665 1.132 ( 0.000 -10.760 0.000) 10.760 1.132 ( 0.000 10.760 0.000) 10.760 1.208 ( 0.000 -2.445 0.000) 2.445 1.208 ( 0.000 2.445 0.000) 2.445 1.356 ( 0.000 -2.117 0.000) 2.117 1.356 ( 0.000 2.117 0.000) 2.117 1.384 ( 0.000 -4.612 0.000) 4.612 1.384 ( 0.000 4.612 0.000) 4.612 1.544 ( 0.000 -0.374 0.000) 0.374 1.544 ( 0.000 0.374 0.000) 0.374 1.558 ( 0.000 -0.724 0.000) 0.724 1.558 ( 0.000 0.724 0.000) 0.724 1.652 ( 0.000 -2.442 0.000) 2.442 1.652 ( 0.000 2.442 0.000) 2.442 1.700 ( 0.000 -0.866 0.000) 0.866 1.700 ( 0.000 0.866 0.000) 0.866 1.751 ( 0.000 -2.285 0.000) 2.285 1.751 ( 0.000 2.285 0.000) 2.285 1.812 ( 0.000 -2.057 0.000) 2.057 1.812 ( 0.000 2.057 0.000) 2.057 1.894 ( 0.000 -0.280 0.000) 0.280 1.894 ( 0.000 0.280 0.000) 0.280 1.967 ( 0.000 -0.284 0.000) 0.284 1.967 ( 0.000 0.284 0.000) 0.284 2.010 ( 0.000 -2.074 0.000) 2.074 2.010 ( 0.000 2.074 0.000) 2.074 2.137 ( 0.000 -1.051 0.000) 1.051 2.137 ( 0.000 1.051 0.000) 1.051 2.172 ( 0.000 -0.602 0.000) 0.602 2.172 ( 0.000 0.602 0.000) 0.602 2.537 ( 0.000 -0.008 0.000) 0.008 2.537 ( 0.000 0.008 0.000) 0.008 2.612 ( 0.000 -0.157 0.000) 0.157 2.612 ( 0.000 0.157 0.000) 0.157 2.681 ( 0.000 -0.576 0.000) 0.576 2.681 ( 0.000 0.576 0.000) 0.576 2.851 ( 0.000 -0.805 0.000) 0.805 2.851 ( 0.000 0.805 0.000) 0.805 2.944 ( 0.000 -0.362 0.000) 0.362 2.944 ( 0.000 0.362 0.000) 0.362 3.264 ( 0.000 -0.489 0.000) 0.489 3.264 ( 0.000 0.489 0.000) 0.489 3.532 ( 0.000 -0.068 0.000) 0.068 3.532 ( 0.000 0.068 0.000) 0.068 3.842 ( 0.000 -0.570 0.000) 0.570 3.842 ( 0.000 0.570 0.000) 0.570 4.313 ( 0.000 -0.070 0.000) 0.070 4.313 ( 0.000 0.070 0.000) 0.070 4.348 ( 0.000 -0.001 0.000) 0.001 4.348 ( 0.000 0.001 0.000) 0.001 4.517 ( 0.000 -0.041 0.000) 0.041 4.517 ( 0.000 0.041 0.000) 0.041 4.604 ( 0.000 -0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 -0.013 0.000) 0.013 4.755 ( 0.000 0.013 0.000) 0.013 4.826 ( 0.000 -0.064 0.000) 0.064 4.826 ( 0.000 0.064 0.000) 0.064 4.925 ( 0.000 -0.006 0.000) 0.006 4.925 ( 0.000 0.006 0.000) 0.006 5.067 ( 0.000 -0.000 0.000) 0.000 5.067 ( 0.000 0.000 0.000) 0.000 5.092 ( 0.000 -0.024 0.000) 0.024 5.092 ( 0.000 0.024 0.000) 0.024 5.144 ( 0.000 -0.047 0.000) 0.047 5.144 ( 0.000 0.047 0.000) 0.047 5.147 ( 0.000 -0.014 0.000) 0.014 5.147 ( 0.000 0.014 0.000) 0.014 5.225 ( 0.000 -0.023 0.000) 0.023 5.225 ( 0.000 0.023 0.000) 0.023 5.417 ( 0.000 -0.040 0.000) 0.040 5.417 ( 0.000 0.040 0.000) 0.040 5.688 ( 0.000 -0.076 0.000) 0.076 5.688 ( 0.000 0.076 0.000) 0.076 6.700 ( 0.000 -0.591 0.000) 0.591 6.700 ( 0.000 0.591 0.000) 0.591 6.753 ( 0.000 -0.040 0.000) 0.040 6.753 ( 0.000 0.040 0.000) 0.040 6.794 ( 0.000 -1.170 0.000) 1.170 6.794 ( 0.000 1.170 0.000) 1.170 6.816 ( 0.000 -0.227 0.000) 0.227 6.816 ( 0.000 0.227 0.000) 0.227 6.839 ( 0.000 -0.064 0.000) 0.064 6.839 ( 0.000 0.064 0.000) 0.064 6.886 ( 0.000 -0.561 0.000) 0.561 6.886 ( 0.000 0.561 0.000) 0.561======================= Grid point 9 (6/40) =======================q-point: ( 0.17 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.415 ( 6.330 -9.409 0.000) 11.340 0.415 ( 6.330 9.409 0.000) 11.340 0.476 ( 7.846 -10.895 0.000) 13.426 0.476 ( 7.846 10.895 0.000) 13.426 0.574 ( 13.779 -3.035 0.000) 14.109 0.574 ( 13.779 3.035 0.000) 14.109 0.925 ( 6.014 -0.724 0.000) 6.057 0.925 ( 6.014 0.724 0.000) 6.057 0.966 ( 6.027 -0.775 0.000) 6.077 0.966 ( 6.027 0.775 0.000) 6.077 1.121 ( -1.119 -8.763 0.000) 8.834 1.121 ( -1.119 8.763 0.000) 8.834 1.211 ( -0.368 -1.332 0.000) 1.382 1.211 ( -0.368 1.332 0.000) 1.382 1.366 ( 0.456 -1.947 0.000) 1.999 1.366 ( 0.456 1.947 0.000) 1.999 1.378 ( 0.178 -2.522 0.000) 2.529 1.378 ( 0.178 2.522 0.000) 2.529 1.533 ( -0.906 -1.792 0.000) 2.008 1.533 ( -0.906 1.792 0.000) 2.008 1.550 ( -1.239 -0.206 0.000) 1.256 1.550 ( -1.239 0.206 0.000) 1.256 1.617 ( -1.795 -0.102 0.000) 1.798 1.617 ( -1.795 0.102 0.000) 1.798 1.720 ( -0.304 -0.347 0.000) 0.461 1.720 ( -0.304 0.347 0.000) 0.461 1.752 ( -0.196 -2.791 0.000) 2.798 1.752 ( -0.196 2.791 0.000) 2.798 1.817 ( 2.284 -0.547 0.000) 2.348 1.817 ( 2.284 0.547 0.000) 2.348 1.915 ( 1.680 -1.527 0.000) 2.271 1.915 ( 1.680 1.527 0.000) 2.271 1.971 ( 0.334 -0.740 0.000) 0.812 1.971 ( 0.334 0.740 0.000) 0.812 2.011 ( 0.428 -0.860 0.000) 0.961 2.011 ( 0.428 0.860 0.000) 0.961 2.134 ( 0.283 -1.130 0.000) 1.165 2.134 ( 0.283 1.130 0.000) 1.165 2.186 ( 1.137 -0.076 0.000) 1.139 2.186 ( 1.137 0.076 0.000) 1.139 2.531 ( -0.173 -0.673 0.000) 0.695 2.531 ( -0.173 0.673 0.000) 0.695 2.600 ( -1.107 -0.246 0.000) 1.134 2.600 ( -1.107 0.246 0.000) 1.134 2.733 ( 4.479 -0.459 0.000) 4.503 2.733 ( 4.479 0.459 0.000) 4.503 2.837 ( -0.896 -0.723 0.000) 1.151 2.837 ( -0.896 0.723 0.000) 1.151 2.924 ( -1.864 -0.480 0.000) 1.925 2.924 ( -1.864 0.480 0.000) 1.925 3.219 ( -3.877 -0.403 0.000) 3.897 3.219 ( -3.877 0.403 0.000) 3.897 3.555 ( 1.849 -0.064 0.000) 1.850 3.555 ( 1.849 0.064 0.000) 1.850 3.812 ( -2.821 -0.422 0.000) 2.852 3.812 ( -2.821 0.422 0.000) 2.852 4.301 ( -0.961 -0.005 0.000) 0.961 4.301 ( -0.961 0.005 0.000) 0.961 4.333 ( -1.223 -0.003 0.000) 1.223 4.333 ( -1.223 0.003 0.000) 1.223 4.530 ( 1.040 -0.045 0.000) 1.041 4.530 ( 1.040 0.045 0.000) 1.041 4.597 ( -0.609 -0.026 0.000) 0.609 4.597 ( -0.609 0.026 0.000) 0.609 4.773 ( 1.601 -0.010 0.000) 1.601 4.773 ( 1.601 0.010 0.000) 1.601 4.829 ( 0.196 -0.039 0.000) 0.200 4.829 ( 0.196 0.039 0.000) 0.200 4.922 ( -0.205 -0.016 0.000) 0.205 4.922 ( -0.205 0.016 0.000) 0.205 5.071 ( 0.377 -0.001 0.000) 0.377 5.071 ( 0.377 0.001 0.000) 0.377 5.092 ( -0.375 -0.007 0.000) 0.375 5.092 ( -0.375 0.007 0.000) 0.375 5.117 ( -2.488 -0.036 0.000) 2.488 5.117 ( -2.488 0.036 0.000) 2.488 5.149 ( 0.417 -0.024 0.000) 0.418 5.149 ( 0.417 0.024 0.000) 0.418 5.218 ( -0.698 -0.002 0.000) 0.698 5.218 ( -0.698 0.002 0.000) 0.698 5.441 ( 2.140 -0.031 0.000) 2.140 5.441 ( 2.140 0.031 0.000) 2.140 5.667 ( -1.831 -0.077 0.000) 1.833 5.667 ( -1.831 0.077 0.000) 1.833 6.706 ( 0.335 -0.603 0.000) 0.690 6.706 ( 0.335 0.603 0.000) 0.690 6.744 ( -0.773 -0.034 0.000) 0.774 6.744 ( -0.773 0.034 0.000) 0.774 6.776 ( -1.287 -0.251 0.000) 1.312 6.776 ( -1.287 0.251 0.000) 1.312 6.804 ( -0.844 -0.069 0.000) 0.846 6.804 ( -0.844 0.069 0.000) 0.846 6.838 ( -0.340 -0.807 0.000) 0.875 6.838 ( -0.340 0.807 0.000) 0.875 6.884 ( -0.430 -0.896 0.000) 0.993 6.884 ( -0.430 0.896 0.000) 0.993======================= Grid point 11 (7/40) =======================q-point: ( 0.33 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.536 ( 6.905 -6.578 0.000) 9.537 0.536 ( 6.905 6.578 0.000) 9.537 0.667 ( 9.627 -5.417 0.000) 11.047 0.667 ( 9.627 5.417 0.000) 11.047 0.773 ( 3.075 -0.764 0.000) 3.168 0.773 ( 3.075 0.764 0.000) 3.168 1.012 ( -1.360 -2.742 0.000) 3.061 1.012 ( -1.360 2.742 0.000) 3.061 1.078 ( -1.355 -0.565 0.000) 1.468 1.078 ( -1.355 0.565 0.000) 1.468 1.136 ( 9.419 -2.687 0.000) 9.795 1.136 ( 9.419 2.687 0.000) 9.795 1.236 ( 4.253 -4.290 0.000) 6.041 1.236 ( 4.253 4.290 0.000) 6.041 1.358 ( -0.282 -1.642 0.000) 1.666 1.358 ( -0.282 1.642 0.000) 1.666 1.411 ( 2.101 -1.175 0.000) 2.407 1.411 ( 2.101 1.175 0.000) 2.407 1.495 ( -3.114 -0.092 0.000) 3.116 1.495 ( -3.114 0.092 0.000) 3.116 1.535 ( 0.910 -2.530 0.000) 2.689 1.535 ( 0.910 2.530 0.000) 2.689 1.588 ( -1.223 -1.435 0.000) 1.885 1.588 ( -1.223 1.435 0.000) 1.885 1.684 ( -3.116 -2.693 0.000) 4.118 1.684 ( -3.116 2.693 0.000) 4.118 1.721 ( -2.081 -2.105 0.000) 2.960 1.721 ( -2.081 2.105 0.000) 2.960 1.895 ( 3.437 -1.046 0.000) 3.592 1.895 ( 3.437 1.046 0.000) 3.592 1.949 ( 0.628 -2.628 0.000) 2.702 1.949 ( 0.628 2.628 0.000) 2.702 1.982 ( 1.685 -2.978 0.000) 3.422 1.982 ( 1.685 2.978 0.000) 3.422 2.034 ( 1.441 -1.813 0.000) 2.316 2.034 ( 1.441 1.813 0.000) 2.316 2.156 ( 1.760 -1.667 0.000) 2.424 2.156 ( 1.760 1.667 0.000) 2.424 2.205 ( 0.421 -0.400 0.000) 0.581 2.205 ( 0.421 0.400 0.000) 0.581 2.532 ( 0.212 -0.717 0.000) 0.748 2.532 ( 0.212 0.717 0.000) 0.748 2.575 ( -1.191 -0.458 0.000) 1.276 2.575 ( -1.191 0.458 0.000) 1.276 2.815 ( 0.286 -0.497 0.000) 0.574 2.815 ( 0.286 0.497 0.000) 0.574 2.856 ( 5.838 -0.282 0.000) 5.845 2.856 ( 5.838 0.282 0.000) 5.845 2.875 ( -2.580 -0.568 0.000) 2.641 2.875 ( -2.580 0.568 0.000) 2.641 3.121 ( -5.603 -0.368 0.000) 5.615 3.121 ( -5.603 0.368 0.000) 5.615 3.599 ( 2.429 -0.058 0.000) 2.429 3.599 ( 2.429 0.058 0.000) 2.429 3.738 ( -4.055 -0.239 0.000) 4.062 3.738 ( -4.055 0.239 0.000) 4.062 4.284 ( -0.509 -0.004 0.000) 0.509 4.284 ( -0.509 0.004 0.000) 0.509 4.306 ( -1.311 -0.005 0.000) 1.311 4.306 ( -1.311 0.005 0.000) 1.311 4.551 ( 0.922 -0.033 0.000) 0.923 4.551 ( 0.922 0.033 0.000) 0.923 4.582 ( -0.755 -0.054 0.000) 0.757 4.582 ( -0.755 0.054 0.000) 0.757 4.811 ( 1.709 -0.015 0.000) 1.709 4.811 ( 1.709 0.015 0.000) 1.709 4.833 ( 0.200 -0.016 0.000) 0.200 4.833 ( 0.200 0.016 0.000) 0.200 4.925 ( 0.791 -0.050 0.000) 0.792 4.925 ( 0.791 0.050 0.000) 0.792 5.036 ( -3.877 -0.160 0.000) 3.880 5.036 ( -3.877 0.160 0.000) 3.880 5.081 ( 0.559 -0.002 0.000) 0.559 5.081 ( 0.559 0.002 0.000) 0.559 5.098 ( -0.181 -0.005 0.000) 0.181 5.098 ( -0.181 0.005 0.000) 0.181 5.161 ( 0.721 -0.028 0.000) 0.721 5.161 ( 0.721 0.028 0.000) 0.721 5.199 ( -1.041 -0.012 0.000) 1.041 5.199 ( -1.041 0.012 0.000) 1.041 5.494 ( 2.927 -0.047 0.000) 2.927 5.494 ( 2.927 0.047 0.000) 2.927 5.619 ( -2.818 -0.059 0.000) 2.818 5.619 ( -2.818 0.059 0.000) 2.818 6.710 ( 0.078 -0.528 0.000) 0.534 6.710 ( 0.078 0.528 0.000) 0.534 6.726 ( -0.881 -0.042 0.000) 0.882 6.726 ( -0.881 0.042 0.000) 0.882 6.752 ( -1.004 -0.065 0.000) 1.006 6.752 ( -1.004 0.065 0.000) 1.006 6.787 ( -0.745 -0.079 0.000) 0.749 6.787 ( -0.745 0.079 0.000) 0.749 6.832 ( -0.038 -1.020 0.000) 1.021 6.832 ( -0.038 1.020 0.000) 1.021 6.869 ( -0.839 -1.061 0.000) 1.353 6.869 ( -0.839 1.061 0.000) 1.353======================= Grid point 13 (8/40) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.650 ( 0.000 0.000 0.000) 0.000 0.650 ( 0.000 0.000 0.000) 0.000 0.728 ( 0.000 0.000 0.000) 0.000 0.728 ( 0.000 0.000 0.000) 0.000 0.854 ( 0.000 0.000 0.000) 0.000 0.854 ( 0.000 0.000 0.000) 0.000 0.926 ( -0.000 0.000 0.000) 0.000 0.926 ( -0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.357 ( -0.000 -0.000 0.000) 0.000 1.357 ( -0.000 -0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.417 ( 0.000 0.000 0.000) 0.000 1.417 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 -0.000 0.000) 0.000 1.559 ( 0.000 -0.000 0.000) 0.000 1.586 ( -0.000 0.000 0.000) 0.000 1.586 ( -0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.938 ( -0.000 0.000 0.000) 0.000 1.938 ( -0.000 0.000 0.000) 0.000 1.938 ( 0.000 -0.000 0.000) 0.000 1.938 ( 0.000 -0.000 0.000) 0.000 2.016 ( 0.000 -0.000 0.000) 0.000 2.016 ( 0.000 -0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 -0.000 0.000) 0.000 2.194 ( 0.000 -0.000 0.000) 0.000 2.195 ( -0.000 0.000 0.000) 0.000 2.195 ( -0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.989 ( -0.000 -0.000 0.000) 0.000 2.989 ( -0.000 -0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.659 ( -0.000 -0.000 0.000) 0.000 3.659 ( -0.000 -0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.286 ( -0.000 0.000 0.000) 0.000 4.286 ( -0.000 0.000 0.000) 0.000 4.567 ( -0.000 0.000 0.000) 0.000 4.567 ( -0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.832 ( -0.000 0.000 0.000) 0.000 4.832 ( -0.000 0.000 0.000) 0.000 4.833 ( 0.000 0.000 0.000) 0.000 4.833 ( 0.000 0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 4.964 ( -0.000 -0.000 0.000) 0.000 4.964 ( -0.000 -0.000 0.000) 0.000 5.091 ( -0.000 0.000 0.000) 0.000 5.091 ( -0.000 0.000 0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.179 ( -0.000 0.000 0.000) 0.000 5.179 ( -0.000 0.000 0.000) 0.000 5.556 ( -0.000 0.000 0.000) 0.000 5.556 ( -0.000 0.000 0.000) 0.000 5.557 ( 0.000 -0.000 0.000) 0.000 5.557 ( 0.000 -0.000 0.000) 0.000 6.712 ( 0.000 0.000 0.000) 0.000 6.712 ( 0.000 0.000 0.000) 0.000 6.714 ( 0.000 0.000 0.000) 0.000 6.714 ( 0.000 0.000 0.000) 0.000 6.741 ( 0.000 0.000 0.000) 0.000 6.741 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.858 ( 0.000 0.000 0.000) 0.000 6.858 ( 0.000 0.000 0.000) 0.000======================= Grid point 21 (9/40) =======================q-point: ( 0.00 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.304 ( 0.000 0.000 14.248) 14.248 0.339 ( 0.000 0.000 15.650) 15.650 0.417 ( 0.000 0.000 9.777) 9.777 0.605 ( 0.000 0.000 -2.599) 2.599 0.613 ( 0.000 0.000 27.315) 27.315 0.808 ( 0.000 0.000 11.415) 11.415 0.849 ( 0.000 0.000 1.937) 1.937 0.871 ( 0.000 0.000 2.458) 2.458 0.872 ( 0.000 0.000 0.802) 0.802 0.922 ( 0.000 0.000 2.158) 2.158 1.165 ( 0.000 0.000 -0.849) 0.849 1.171 ( 0.000 0.000 13.782) 13.782 1.246 ( 0.000 0.000 -1.344) 1.344 1.251 ( 0.000 0.000 -1.779) 1.779 1.296 ( 0.000 0.000 -2.232) 2.232 1.328 ( 0.000 0.000 1.116) 1.116 1.372 ( 0.000 0.000 -2.364) 2.364 1.426 ( 0.000 0.000 -1.821) 1.821 1.502 ( 0.000 0.000 -3.255) 3.255 1.503 ( 0.000 0.000 -0.650) 0.650 1.542 ( 0.000 0.000 -7.199) 7.199 1.578 ( 0.000 0.000 -1.190) 1.190 1.587 ( 0.000 0.000 1.396) 1.396 1.593 ( 0.000 0.000 -1.120) 1.120 1.667 ( 0.000 0.000 -1.709) 1.709 1.671 ( 0.000 0.000 0.576) 0.576 1.726 ( 0.000 0.000 1.315) 1.315 1.733 ( 0.000 0.000 -0.334) 0.334 1.805 ( 0.000 0.000 -0.001) 0.001 1.883 ( 0.000 0.000 2.553) 2.553 1.914 ( 0.000 0.000 -1.585) 1.585 1.923 ( 0.000 0.000 1.652) 1.652 1.924 ( 0.000 0.000 -2.003) 2.003 1.945 ( 0.000 0.000 -1.521) 1.521 1.951 ( 0.000 0.000 -1.396) 1.396 1.977 ( 0.000 0.000 -1.331) 1.331 2.061 ( 0.000 0.000 -3.805) 3.805 2.143 ( 0.000 0.000 -3.070) 3.070 2.202 ( 0.000 0.000 2.368) 2.368 2.209 ( 0.000 0.000 2.326) 2.326 2.521 ( 0.000 0.000 1.150) 1.150 2.546 ( 0.000 0.000 0.314) 0.314 2.612 ( 0.000 0.000 0.283) 0.283 2.616 ( 0.000 0.000 0.189) 0.189 2.694 ( 0.000 0.000 -0.490) 0.490 2.698 ( 0.000 0.000 1.414) 1.414 2.833 ( 0.000 0.000 -8.446) 8.446 2.852 ( 0.000 0.000 -6.759) 6.759 2.891 ( 0.000 0.000 2.901) 2.901 2.894 ( 0.000 0.000 2.982) 2.982 3.348 ( 0.000 0.000 6.104) 6.104 3.356 ( 0.000 0.000 7.007) 7.007 3.538 ( 0.000 0.000 0.615) 0.615 3.540 ( 0.000 0.000 0.606) 0.606 3.779 ( 0.000 0.000 -4.690) 4.690 3.790 ( 0.000 0.000 -5.203) 5.203 4.294 ( 0.000 0.000 -1.772) 1.772 4.296 ( 0.000 0.000 -1.497) 1.497 4.396 ( 0.000 0.000 4.013) 4.013 4.400 ( 0.000 0.000 3.841) 3.841 4.515 ( 0.000 0.000 -0.096) 0.096 4.516 ( 0.000 0.000 -0.096) 0.096 4.606 ( 0.000 0.000 0.208) 0.208 4.608 ( 0.000 0.000 0.375) 0.375 4.756 ( 0.000 0.000 0.050) 0.050 4.756 ( 0.000 0.000 0.059) 0.059 4.832 ( 0.000 0.000 0.224) 0.224 4.856 ( 0.000 0.000 -0.119) 0.119 4.942 ( 0.000 0.000 1.534) 1.534 4.942 ( 0.000 0.000 1.501) 1.501 5.076 ( 0.000 0.000 0.828) 0.828 5.076 ( 0.000 0.000 0.844) 0.844 5.090 ( 0.000 0.000 -0.191) 0.191 5.090 ( 0.000 0.000 -0.219) 0.219 5.147 ( 0.000 0.000 0.279) 0.279 5.148 ( 0.000 0.000 0.140) 0.140 5.149 ( 0.000 0.000 0.280) 0.280 5.149 ( 0.000 0.000 0.118) 0.118 5.193 ( 0.000 0.000 -2.301) 2.301 5.195 ( 0.000 0.000 -2.226) 2.226 5.466 ( 0.000 0.000 3.956) 3.956 5.469 ( 0.000 0.000 4.098) 4.098 5.698 ( 0.000 0.000 1.461) 1.461 5.702 ( 0.000 0.000 1.407) 1.407 6.701 ( 0.000 0.000 0.847) 0.847 6.714 ( 0.000 0.000 0.550) 0.550 6.753 ( 0.000 0.000 0.056) 0.056 6.764 ( 0.000 0.000 0.046) 0.046 6.780 ( 0.000 0.000 0.023) 0.023 6.794 ( 0.000 0.000 -0.072) 0.072 6.803 ( 0.000 0.000 -0.576) 0.576 6.818 ( 0.000 0.000 -0.620) 0.620 6.839 ( 0.000 0.000 0.738) 0.738 6.871 ( 0.000 0.000 -0.015) 0.015 6.873 ( 0.000 0.000 -0.546) 0.546 6.898 ( 0.000 0.000 -1.382) 1.382======================= Grid point 22 (10/40) =======================q-point: ( 0.17 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.384 ( 4.696 0.000 13.029) 13.849 0.467 ( 10.547 0.000 9.605) 14.266 0.599 ( 0.808 0.000 0.196) 0.832 0.606 ( 12.199 0.000 5.373) 13.330 0.733 ( 9.678 0.000 18.681) 21.039 0.851 ( 3.818 0.000 11.097) 11.736 0.896 ( 3.850 0.000 0.672) 3.908 0.953 ( 5.647 0.000 1.020) 5.738 0.956 ( 8.153 0.000 3.331) 8.807 0.972 ( 5.278 0.000 3.016) 6.079 1.185 ( 1.758 0.000 11.627) 11.759 1.189 ( -1.032 0.000 -1.980) 2.233 1.242 ( 0.305 0.000 -2.229) 2.250 1.256 ( -2.379 0.000 -0.106) 2.381 1.293 ( -0.172 0.000 -1.866) 1.874 1.327 ( 2.920 0.000 -2.190) 3.650 1.383 ( 0.206 0.000 -0.784) 0.810 1.393 ( -2.259 0.000 -2.597) 3.443 1.478 ( -0.740 0.000 -1.071) 1.301 1.506 ( -1.048 0.000 -0.273) 1.083 1.518 ( -1.512 0.000 -4.530) 4.776 1.578 ( -0.529 0.000 -1.091) 1.213 1.586 ( 1.649 0.000 -1.335) 2.121 1.625 ( 1.229 0.000 -0.019) 1.229 1.665 ( -0.271 0.000 -1.430) 1.455 1.703 ( -1.558 0.000 1.319) 2.042 1.720 ( 0.064 0.000 1.033) 1.035 1.755 ( 5.101 0.000 -0.931) 5.185 1.803 ( -0.373 0.000 0.981) 1.050 1.864 ( -1.987 0.000 -1.205) 2.324 1.910 ( 2.136 0.000 2.365) 3.187 1.929 ( -0.214 0.000 -2.399) 2.408 1.941 ( 1.175 0.000 -0.718) 1.377 1.956 ( 1.331 0.000 -0.668) 1.489 1.974 ( 1.713 0.000 -0.778) 1.881 2.011 ( 2.030 0.000 -1.791) 2.707 2.063 ( 0.648 0.000 -3.040) 3.108 2.138 ( 0.171 0.000 -2.425) 2.431 2.198 ( -0.129 0.000 1.353) 1.359 2.217 ( 0.356 0.000 1.886) 1.920 2.527 ( 0.504 0.000 1.181) 1.284 2.550 ( 0.402 0.000 0.646) 0.761 2.614 ( -0.161 0.000 1.325) 1.335 2.624 ( -0.197 0.000 1.270) 1.285 2.705 ( 1.951 0.000 -1.802) 2.656 2.723 ( 2.001 0.000 -1.039) 2.255 2.823 ( -1.025 0.000 -7.794) 7.861 2.837 ( -1.371 0.000 -6.399) 6.544 2.887 ( 0.049 0.000 3.632) 3.633 2.890 ( 0.258 0.000 3.797) 3.806 3.292 ( -4.731 0.000 5.279) 7.089 3.299 ( -4.777 0.000 5.866) 7.565 3.558 ( 1.638 0.000 0.606) 1.747 3.570 ( 2.015 0.000 1.110) 2.301 3.753 ( -2.391 0.000 -4.385) 4.995 3.766 ( -2.200 0.000 -4.611) 5.108 4.285 ( -0.671 0.000 -1.388) 1.542 4.291 ( -0.394 0.000 -1.071) 1.142 4.368 ( -2.101 0.000 3.054) 3.707 4.381 ( -1.738 0.000 3.557) 3.959 4.530 ( 1.215 0.000 0.141) 1.223 4.535 ( 1.283 0.000 0.399) 1.343 4.598 ( -0.612 0.000 0.232) 0.654 4.602 ( -0.581 0.000 0.393) 0.702 4.770 ( 1.346 0.000 -0.209) 1.362 4.773 ( 1.405 0.000 -0.119) 1.410 4.832 ( 0.009 0.000 0.079) 0.079 4.843 ( -0.641 0.000 0.492) 0.808 4.936 ( -0.263 0.000 1.439) 1.463 4.942 ( -0.062 0.000 1.642) 1.644 5.074 ( 0.127 0.000 0.568) 0.582 5.082 ( -1.119 0.000 -0.618) 1.278 5.085 ( 0.496 0.000 0.972) 1.091 5.087 ( -1.140 0.000 -0.742) 1.360 5.115 ( -1.629 0.000 0.191) 1.640 5.122 ( -2.000 0.000 0.062) 2.001 5.151 ( 0.386 0.000 0.233) 0.451 5.154 ( 0.462 0.000 0.341) 0.574 5.197 ( 0.224 0.000 -1.204) 1.224 5.205 ( 0.127 0.000 -1.149) 1.156 5.482 ( 1.514 0.000 3.473) 3.789 5.485 ( 1.487 0.000 3.571) 3.868 5.680 ( -1.641 0.000 1.503) 2.225 5.685 ( -1.648 0.000 1.519) 2.241 6.703 ( 0.110 0.000 0.678) 0.687 6.717 ( 0.161 0.000 0.315) 0.354 6.740 ( -1.020 0.000 -0.004) 1.020 6.754 ( -0.962 0.000 0.015) 0.962 6.772 ( -0.788 0.000 0.023) 0.788 6.778 ( -1.173 0.000 0.353) 1.225 6.797 ( -0.478 0.000 -0.460) 0.663 6.818 ( -0.585 0.000 -0.413) 0.717 6.829 ( -0.796 0.000 0.714) 1.070 6.850 ( -1.196 0.000 -0.092) 1.199 6.864 ( -0.532 0.000 -0.062) 0.536 6.889 ( -0.605 0.000 -1.204) 1.348======================= Grid point 23 (11/40) =======================q-point: ( 0.33 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.523 ( 8.144 0.000 8.024) 11.433 0.662 ( 5.000 0.000 2.627) 5.648 0.670 ( 8.373 0.000 5.453) 9.992 0.775 ( 4.021 0.000 3.172) 5.121 0.847 ( 0.777 0.000 8.442) 8.477 0.929 ( 4.294 0.000 7.735) 8.846 0.971 ( 2.951 0.000 3.266) 4.402 1.036 ( 1.792 0.000 0.859) 1.988 1.106 ( -0.570 0.000 1.231) 1.356 1.140 ( -7.125 0.000 1.903) 7.375 1.146 ( 6.977 0.000 4.485) 8.294 1.189 ( 7.249 0.000 1.652) 7.435 1.229 ( 0.951 0.000 4.448) 4.548 1.284 ( 5.112 0.000 -0.903) 5.191 1.333 ( 2.901 0.000 -1.130) 3.113 1.365 ( 2.340 0.000 -1.122) 2.595 1.368 ( -1.917 0.000 -2.870) 3.451 1.403 ( 2.609 0.000 -1.304) 2.917 1.452 ( -1.509 0.000 0.549) 1.605 1.495 ( -0.323 0.000 1.474) 1.509 1.506 ( 0.604 0.000 -2.409) 2.483 1.573 ( 0.452 0.000 0.832) 0.947 1.601 ( -1.018 0.000 -2.361) 2.571 1.624 ( 0.119 0.000 1.926) 1.930 1.659 ( -0.398 0.000 -2.828) 2.856 1.679 ( -1.317 0.000 2.594) 2.909 1.700 ( -1.361 0.000 1.500) 2.026 1.756 ( -3.807 0.000 0.533) 3.844 1.870 ( 4.736 0.000 -0.487) 4.761 1.879 ( 2.131 0.000 -1.039) 2.371 1.920 ( -0.774 0.000 0.966) 1.238 1.922 ( -0.419 0.000 -1.310) 1.375 1.966 ( 1.055 0.000 -3.346) 3.509 2.002 ( 0.748 0.000 -1.871) 2.015 2.008 ( 3.321 0.000 0.224) 3.329 2.045 ( 1.306 0.000 -0.959) 1.620 2.107 ( 3.402 0.000 -1.000) 3.546 2.156 ( 1.459 0.000 -2.324) 2.744 2.197 ( -0.232 0.000 -0.481) 0.534 2.216 ( -0.632 0.000 0.616) 0.882 2.539 ( 0.746 0.000 1.395) 1.582 2.564 ( 0.962 0.000 1.379) 1.681 2.594 ( -1.586 0.000 2.102) 2.634 2.609 ( -0.978 0.000 2.088) 2.306 2.748 ( 1.331 0.000 -3.645) 3.880 2.761 ( 1.164 0.000 -3.469) 3.659 2.795 ( -1.605 0.000 -5.809) 6.027 2.802 ( -1.757 0.000 -5.698) 5.963 2.922 ( 3.994 0.000 4.293) 5.863 2.932 ( 4.210 0.000 4.145) 5.908 3.175 ( -6.384 0.000 4.291) 7.692 3.183 ( -6.351 0.000 4.423) 7.739 3.591 ( 1.639 0.000 -0.242) 1.657 3.608 ( 1.768 0.000 0.375) 1.807 3.692 ( -3.221 0.000 -3.371) 4.663 3.709 ( -3.111 0.000 -3.209) 4.470 4.276 ( 0.019 0.000 -0.451) 0.452 4.288 ( 0.264 0.000 0.005) 0.264 4.324 ( -2.055 0.000 1.914) 2.808 4.341 ( -2.019 0.000 2.462) 3.184 4.554 ( 1.011 0.000 0.438) 1.102 4.558 ( 0.918 0.000 0.594) 1.094 4.584 ( -0.681 0.000 0.324) 0.754 4.588 ( -0.751 0.000 0.427) 0.864 4.803 ( 1.567 0.000 -0.660) 1.701 4.805 ( 1.565 0.000 -0.467) 1.633 4.832 ( -0.064 0.000 -0.287) 0.294 4.836 ( -0.185 0.000 0.017) 0.186 4.938 ( 0.605 0.000 1.299) 1.433 4.946 ( 0.587 0.000 1.576) 1.682 5.028 ( -3.337 0.000 -0.340) 3.354 5.033 ( -3.242 0.000 -0.309) 3.257 5.081 ( 0.473 0.000 0.357) 0.593 5.095 ( 0.475 0.000 0.889) 1.008 5.101 ( -0.429 0.000 0.291) 0.518 5.106 ( -0.032 0.000 0.558) 0.559 5.162 ( 0.726 0.000 0.219) 0.758 5.166 ( 0.678 0.000 0.339) 0.758 5.194 ( -0.517 0.000 -0.273) 0.584 5.197 ( -0.721 0.000 -0.311) 0.786 5.523 ( 2.456 0.000 2.650) 3.613 5.526 ( 2.405 0.000 2.687) 3.606 5.635 ( -2.619 0.000 1.685) 3.114 5.639 ( -2.697 0.000 1.741) 3.210 6.705 ( 0.093 0.000 0.313) 0.326 6.717 ( -0.179 0.000 -0.047) 0.184 6.719 ( -0.856 0.000 -0.158) 0.871 6.731 ( -1.067 0.000 -0.038) 1.068 6.752 ( -0.960 0.000 0.067) 0.963 6.754 ( -1.060 0.000 0.296) 1.101 6.789 ( -0.299 0.000 -0.429) 0.522 6.798 ( -1.005 0.000 -0.191) 1.023 6.815 ( -0.360 0.000 0.703) 0.790 6.833 ( -0.737 0.000 -0.135) 0.749 6.856 ( -0.065 0.000 -0.192) 0.202 6.875 ( -0.691 0.000 -0.865) 1.107======================= Grid point 24 (12/40) =======================q-point: (-0.50 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.680 ( -5.628 0.000 4.341) 7.108 0.680 ( 5.628 0.000 4.341) 7.108 0.771 ( -3.915 0.000 3.579) 5.305 0.771 ( 3.915 0.000 3.579) 5.305 0.940 ( -7.995 0.000 4.613) 9.230 0.940 ( 7.995 0.000 4.613) 9.230 1.002 ( -1.123 0.000 5.346) 5.463 1.002 ( 1.123 0.000 5.346) 5.463 1.074 ( -0.374 0.000 2.864) 2.888 1.074 ( 0.374 0.000 2.864) 2.888 1.215 ( -0.733 0.000 -0.913) 1.171 1.215 ( 0.733 0.000 -0.913) 1.171 1.295 ( -4.119 0.000 -3.253) 5.248 1.295 ( 4.119 0.000 -3.253) 5.248 1.392 ( -0.000 0.000 0.296) 0.296 1.392 ( 0.000 0.000 0.296) 0.296 1.421 ( -1.324 0.000 1.131) 1.741 1.421 ( 1.324 0.000 1.131) 1.741 1.462 ( -3.621 0.000 2.894) 4.636 1.462 ( 3.621 0.000 2.894) 4.636 1.552 ( -1.339 0.000 -2.050) 2.449 1.552 ( 1.339 0.000 -2.050) 2.449 1.613 ( -1.294 0.000 1.689) 2.128 1.613 ( 1.294 0.000 1.689) 2.128 1.662 ( -0.018 0.000 3.412) 3.412 1.662 ( 0.018 0.000 3.412) 3.412 1.680 ( -0.550 0.000 -1.460) 1.560 1.680 ( 0.550 0.000 -1.460) 1.560 1.902 ( -0.021 0.000 -0.296) 0.297 1.902 ( 0.021 0.000 -0.296) 0.297 1.921 ( -0.003 0.000 -0.967) 0.967 1.921 ( 0.003 0.000 -0.967) 0.967 1.995 ( -0.541 0.000 -2.948) 2.997 1.995 ( 0.541 0.000 -2.948) 2.997 2.055 ( -0.548 0.000 -0.258) 0.606 2.055 ( 0.548 0.000 -0.258) 0.606 2.174 ( -1.720 0.000 -0.567) 1.811 2.174 ( 1.720 0.000 -0.567) 1.811 2.189 ( -1.249 0.000 -1.469) 1.928 2.189 ( 1.249 0.000 -1.469) 1.928 2.561 ( -1.297 0.000 1.896) 2.297 2.561 ( 1.297 0.000 1.896) 2.297 2.586 ( -1.167 0.000 1.890) 2.221 2.586 ( 1.167 0.000 1.890) 2.221 2.766 ( -0.956 0.000 -3.944) 4.059 2.766 ( 0.956 0.000 -3.944) 4.059 2.776 ( -0.577 0.000 -4.633) 4.669 2.776 ( 0.577 0.000 -4.633) 4.669 3.039 ( -6.676 0.000 3.838) 7.701 3.039 ( 6.676 0.000 3.838) 7.701 3.048 ( -6.542 0.000 3.689) 7.511 3.048 ( 6.542 0.000 3.689) 7.511 3.632 ( -2.479 0.000 -1.821) 3.076 3.632 ( 2.479 0.000 -1.821) 3.076 3.650 ( -2.462 0.000 -1.355) 2.810 3.650 ( 2.462 0.000 -1.355) 2.810 4.289 ( -1.231 0.000 0.728) 1.430 4.289 ( 1.231 0.000 0.728) 1.430 4.305 ( -1.374 0.000 1.260) 1.864 4.305 ( 1.374 0.000 1.260) 1.864 4.571 ( -0.642 0.000 0.445) 0.781 4.571 ( 0.642 0.000 0.445) 0.781 4.574 ( -0.574 0.000 0.512) 0.769 4.574 ( 0.574 0.000 0.512) 0.769 4.826 ( -0.613 0.000 -0.693) 0.925 4.826 ( 0.613 0.000 -0.693) 0.925 4.829 ( -0.643 0.000 -0.417) 0.766 4.829 ( 0.643 0.000 -0.417) 0.766 4.968 ( -2.353 0.000 0.648) 2.441 4.968 ( 2.353 0.000 0.648) 2.441 4.974 ( -2.272 0.000 0.847) 2.425 4.974 ( 2.272 0.000 0.847) 2.425 5.092 ( -0.508 0.000 0.258) 0.570 5.092 ( 0.508 0.000 0.258) 0.570 5.103 ( -0.279 0.000 0.700) 0.754 5.103 ( 0.279 0.000 0.700) 0.754 5.179 ( -0.862 0.000 0.134) 0.872 5.179 ( 0.862 0.000 0.134) 0.872 5.181 ( -0.765 0.000 0.155) 0.780 5.181 ( 0.765 0.000 0.155) 0.780 5.579 ( -2.840 0.000 2.049) 3.502 5.579 ( 2.840 0.000 2.049) 3.502 5.581 ( -2.872 0.000 2.080) 3.546 5.581 ( 2.872 0.000 2.080) 3.546 6.708 ( -0.134 0.000 -0.056) 0.145 6.708 ( 0.134 0.000 -0.056) 0.145 6.716 ( -0.174 0.000 -0.115) 0.209 6.716 ( 0.174 0.000 -0.115) 0.209 6.741 ( -0.001 0.000 0.184) 0.184 6.741 ( 0.001 0.000 0.184) 0.184 6.786 ( -0.013 0.000 -0.341) 0.342 6.786 ( 0.013 0.000 -0.341) 0.342 6.819 ( -0.182 0.000 0.332) 0.379 6.819 ( 0.182 0.000 0.332) 0.379 6.862 ( -0.426 0.000 -0.453) 0.622 6.862 ( 0.426 0.000 -0.453) 0.622======================= Grid point 28 (13/40) =======================q-point: ( 0.00 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.364 ( 0.000 -3.372 11.937) 12.404 0.364 ( 0.000 3.372 11.937) 12.404 0.440 ( 0.000 -7.880 7.201) 10.675 0.440 ( 0.000 7.880 7.201) 10.675 0.736 ( 0.000 -5.828 15.310) 16.382 0.736 ( 0.000 5.828 15.310) 16.382 0.896 ( 0.000 -2.845 4.612) 5.419 0.896 ( 0.000 2.845 4.612) 5.419 0.906 ( 0.000 -1.984 2.617) 3.284 0.906 ( 0.000 1.984 2.617) 3.284 1.169 ( 0.000 -4.288 1.559) 4.563 1.169 ( 0.000 4.288 1.559) 4.563 1.204 ( 0.000 -3.460 0.939) 3.586 1.204 ( 0.000 3.460 0.939) 3.586 1.334 ( 0.000 -2.380 -2.373) 3.361 1.334 ( 0.000 2.380 -2.373) 3.361 1.369 ( 0.000 -4.036 -1.091) 4.181 1.369 ( 0.000 4.036 -1.091) 4.181 1.509 ( 0.000 -0.939 -1.867) 2.090 1.509 ( 0.000 0.939 -1.867) 2.090 1.546 ( 0.000 -0.631 -3.310) 3.370 1.546 ( 0.000 0.631 -3.310) 3.370 1.614 ( 0.000 -0.952 -0.984) 1.368 1.614 ( 0.000 0.952 -0.984) 1.368 1.672 ( 0.000 -0.404 -1.484) 1.538 1.672 ( 0.000 0.404 -1.484) 1.538 1.756 ( 0.000 -0.648 0.614) 0.892 1.756 ( 0.000 0.648 0.614) 0.892 1.842 ( 0.000 -1.956 1.889) 2.719 1.842 ( 0.000 1.956 1.889) 2.719 1.891 ( 0.000 -0.391 -0.560) 0.683 1.891 ( 0.000 0.391 -0.560) 0.683 1.937 ( 0.000 -0.282 -2.310) 2.327 1.937 ( 0.000 0.282 -2.310) 2.327 1.986 ( 0.000 -1.239 -1.189) 1.717 1.986 ( 0.000 1.239 -1.189) 1.717 2.096 ( 0.000 -2.036 -2.944) 3.580 2.096 ( 0.000 2.036 -2.944) 3.580 2.206 ( 0.000 -0.268 2.218) 2.234 2.206 ( 0.000 0.268 2.218) 2.234 2.545 ( 0.000 -0.520 0.461) 0.695 2.545 ( 0.000 0.520 0.461) 0.695 2.614 ( 0.000 -0.075 0.200) 0.214 2.614 ( 0.000 0.075 0.200) 0.214 2.693 ( 0.000 -0.076 0.263) 0.274 2.693 ( 0.000 0.076 0.263) 0.274 2.843 ( 0.000 -0.595 -7.333) 7.358 2.843 ( 0.000 0.595 -7.333) 7.358 2.887 ( 0.000 -0.099 3.171) 3.172 2.887 ( 0.000 0.099 3.171) 3.172 3.352 ( 0.000 -0.221 6.517) 6.520 3.352 ( 0.000 0.221 6.517) 6.520 3.539 ( 0.000 -0.015 0.601) 0.602 3.539 ( 0.000 0.015 0.601) 0.602 3.784 ( 0.000 -0.333 -4.944) 4.955 3.784 ( 0.000 0.333 -4.944) 4.955 4.295 ( 0.000 -0.047 -1.649) 1.649 4.295 ( 0.000 0.047 -1.649) 1.649 4.397 ( 0.000 -0.047 4.023) 4.024 4.397 ( 0.000 0.047 4.023) 4.024 4.516 ( 0.000 -0.009 -0.090) 0.091 4.516 ( 0.000 0.009 -0.090) 0.091 4.608 ( 0.000 -0.064 0.280) 0.287 4.608 ( 0.000 0.064 0.280) 0.287 4.756 ( 0.000 -0.006 0.053) 0.053 4.756 ( 0.000 0.006 0.053) 0.053 4.839 ( 0.000 -0.636 0.504) 0.812 4.839 ( 0.000 0.636 0.504) 0.812 4.942 ( 0.000 -0.000 1.506) 1.506 4.942 ( 0.000 0.000 1.506) 1.506 5.076 ( 0.000 -0.000 0.836) 0.836 5.076 ( 0.000 0.000 0.836) 0.836 5.090 ( 0.000 -0.006 -0.201) 0.201 5.090 ( 0.000 0.006 -0.201) 0.201 5.148 ( 0.000 -0.016 0.243) 0.243 5.148 ( 0.000 0.016 0.243) 0.243 5.149 ( 0.000 -0.000 0.163) 0.163 5.149 ( 0.000 0.000 0.163) 0.163 5.194 ( 0.000 -0.015 -2.242) 2.242 5.194 ( 0.000 0.015 -2.242) 2.242 5.467 ( 0.000 -0.097 4.032) 4.033 5.467 ( 0.000 0.097 4.032) 4.033 5.702 ( 0.000 -0.091 1.337) 1.340 5.702 ( 0.000 0.091 1.337) 1.340 6.709 ( 0.000 -0.451 0.714) 0.845 6.709 ( 0.000 0.451 0.714) 0.845 6.754 ( 0.000 -0.131 0.110) 0.171 6.754 ( 0.000 0.131 0.110) 0.171 6.790 ( 0.000 -0.711 -0.195) 0.737 6.790 ( 0.000 0.711 -0.195) 0.737 6.809 ( 0.000 -0.371 -0.456) 0.588 6.809 ( 0.000 0.371 -0.456) 0.588 6.851 ( 0.000 -0.828 0.483) 0.959 6.851 ( 0.000 0.828 0.483) 0.959 6.885 ( 0.000 -0.655 -0.557) 0.860 6.885 ( 0.000 0.655 -0.557) 0.860======================= Grid point 30 (14/40) =======================q-point: ( 0.17 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.451 ( 4.183 0.000 6.573) 7.791 0.470 ( 4.461 0.000 7.221) 8.488 0.549 ( 11.615 0.000 6.086) 13.113 0.572 ( 10.316 0.000 6.381) 12.130 0.784 ( 5.213 0.000 13.331) 14.314 0.793 ( 4.804 -0.000 13.542) 14.369 0.951 ( 4.574 -0.000 3.117) 5.535 0.960 ( 6.953 0.000 2.894) 7.531 0.988 ( 5.709 0.000 3.878) 6.901 0.991 ( 7.521 -0.000 3.318) 8.221 1.167 ( -0.755 -0.000 3.060) 3.151 1.170 ( 0.111 0.000 2.839) 2.841 1.197 ( -0.358 -0.000 -0.123) 0.379 1.203 ( 0.036 0.000 -0.043) 0.057 1.332 ( -1.119 0.000 -3.541) 3.713 1.352 ( -1.263 0.000 -3.082) 3.330 1.362 ( 1.533 0.000 -0.279) 1.558 1.365 ( 1.235 -0.000 -0.967) 1.569 1.484 ( -1.526 0.000 -1.815) 2.371 1.495 ( -1.154 0.000 -1.038) 1.552 1.553 ( -0.082 0.000 0.363) 0.372 1.566 ( 0.858 0.000 -3.405) 3.511 1.579 ( -0.846 0.000 -2.717) 2.846 1.609 ( -1.989 0.000 0.376) 2.024 1.669 ( 1.158 0.000 -0.887) 1.459 1.724 ( 2.124 0.000 -0.719) 2.242 1.739 ( -0.227 -0.000 -0.421) 0.479 1.762 ( -0.403 0.000 -0.581) 0.707 1.861 ( 1.088 -0.000 3.551) 3.714 1.861 ( 1.797 0.000 3.484) 3.920 1.878 ( 0.276 0.000 -2.394) 2.409 1.898 ( -0.710 -0.000 -2.692) 2.784 1.932 ( 1.153 0.000 -1.058) 1.565 1.953 ( 1.386 0.000 -1.664) 2.165 1.991 ( 1.116 0.000 -0.765) 1.353 2.010 ( 1.524 0.000 -1.763) 2.331 2.101 ( 0.755 -0.000 -2.370) 2.488 2.102 ( 0.601 0.000 -2.683) 2.749 2.203 ( 0.038 0.000 1.306) 1.306 2.215 ( 0.287 0.000 1.782) 1.805 2.540 ( -0.009 0.000 0.707) 0.707 2.548 ( 0.229 0.000 0.963) 0.990 2.613 ( -0.164 0.000 1.261) 1.271 2.623 ( -0.188 0.000 1.414) 1.427 2.707 ( 2.034 0.000 -1.729) 2.670 2.720 ( 2.054 0.000 -1.563) 2.581 2.829 ( -1.261 -0.000 -6.908) 7.022 2.833 ( -1.089 0.000 -6.890) 6.975 2.884 ( 0.198 -0.000 3.755) 3.761 2.885 ( 0.313 0.000 3.855) 3.868 3.293 ( -4.841 0.000 5.447) 7.287 3.299 ( -4.710 0.000 5.700) 7.394 3.559 ( 1.667 0.000 0.596) 1.770 3.569 ( 1.988 0.000 1.100) 2.272 3.755 ( -2.466 0.000 -4.596) 5.216 3.763 ( -2.129 0.000 -4.400) 4.888 4.285 ( -0.690 0.000 -1.363) 1.528 4.291 ( -0.393 0.000 -1.106) 1.174 4.368 ( -2.075 0.000 3.063) 3.699 4.381 ( -1.704 0.000 3.567) 3.953 4.530 ( 1.237 0.000 0.138) 1.245 4.535 ( 1.266 0.000 0.415) 1.332 4.599 ( -0.638 0.000 0.244) 0.683 4.602 ( -0.582 0.000 0.386) 0.699 4.770 ( 1.351 0.000 -0.216) 1.368 4.772 ( 1.397 0.000 -0.119) 1.403 4.835 ( -0.205 -0.000 0.244) 0.319 4.837 ( -0.132 0.000 0.400) 0.421 4.936 ( -0.268 0.000 1.431) 1.456 4.942 ( -0.079 0.000 1.647) 1.649 5.074 ( 0.124 0.000 0.566) 0.579 5.082 ( -1.062 0.000 -0.597) 1.218 5.085 ( 0.189 0.000 0.686) 0.711 5.087 ( -0.885 0.000 -0.443) 0.990 5.115 ( -1.616 0.000 0.202) 1.628 5.121 ( -1.990 0.000 0.083) 1.991 5.151 ( 0.379 0.000 0.223) 0.440 5.154 ( 0.467 0.000 0.349) 0.583 5.197 ( 0.225 0.000 -1.200) 1.221 5.204 ( 0.125 0.000 -1.152) 1.159 5.483 ( 1.509 0.000 3.551) 3.859 5.483 ( 1.517 0.000 3.527) 3.839 5.682 ( -1.714 0.000 1.444) 2.242 5.684 ( -1.663 -0.000 1.516) 2.250 6.711 ( 0.119 -0.000 0.407) 0.424 6.711 ( 0.115 0.000 0.524) 0.537 6.740 ( -0.957 0.000 -0.011) 0.957 6.749 ( -0.736 0.000 0.047) 0.737 6.772 ( -1.073 0.000 -0.061) 1.075 6.780 ( -1.244 0.000 -0.045) 1.245 6.795 ( -0.472 0.000 0.029) 0.473 6.821 ( -0.017 0.000 -0.351) 0.351 6.832 ( -1.492 0.000 0.378) 1.540 6.844 ( -0.521 0.000 0.255) 0.580 6.870 ( -0.510 0.000 -0.577) 0.770 6.883 ( -0.672 0.000 -0.734) 0.995======================= Grid point 32 (15/40) =======================q-point: ( 0.33 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.565 ( 6.525 0.000 4.243) 7.783 0.592 ( 7.055 0.000 5.617) 9.018 0.733 ( 5.032 0.000 4.674) 6.868 0.750 ( 7.677 0.000 4.667) 8.984 0.870 ( 1.800 -0.000 7.517) 7.730 0.880 ( 3.364 0.000 8.124) 8.793 1.011 ( 1.007 0.000 1.599) 1.889 1.051 ( 0.005 0.000 0.804) 0.804 1.092 ( -0.278 0.000 4.119) 4.128 1.134 ( -1.034 0.000 2.998) 3.172 1.171 ( 1.863 0.000 3.524) 3.986 1.184 ( 3.429 -0.000 3.500) 4.900 1.234 ( 5.749 0.000 0.611) 5.781 1.252 ( 6.925 -0.000 0.838) 6.976 1.325 ( 2.350 0.000 -2.294) 3.284 1.332 ( -0.037 0.000 -3.555) 3.555 1.385 ( 1.028 -0.000 -0.151) 1.039 1.401 ( 1.256 0.000 -0.633) 1.406 1.466 ( -0.286 0.000 0.072) 0.295 1.469 ( -1.475 0.000 -0.583) 1.586 1.548 ( 0.210 -0.000 -0.648) 0.682 1.550 ( -0.323 0.000 0.619) 0.698 1.576 ( 0.679 0.000 1.546) 1.688 1.603 ( 0.167 -0.000 -2.117) 2.123 1.667 ( -1.064 0.000 0.682) 1.264 1.730 ( -1.604 0.000 1.081) 1.935 1.736 ( -1.523 -0.000 1.572) 2.188 1.748 ( -0.526 0.000 0.013) 0.526 1.839 ( -1.442 0.000 -2.450) 2.843 1.844 ( -1.782 -0.000 -1.087) 2.088 1.944 ( 3.664 0.000 -0.057) 3.664 1.947 ( 3.536 -0.000 -1.663) 3.908 1.973 ( 2.467 -0.000 -0.557) 2.529 1.981 ( 1.246 0.000 -2.188) 2.518 2.026 ( 1.755 -0.000 0.539) 1.836 2.033 ( 0.426 0.000 -1.102) 1.181 2.126 ( 1.764 -0.000 -2.294) 2.894 2.132 ( 2.206 0.000 -1.514) 2.676 2.203 ( -0.260 0.000 -0.236) 0.351 2.214 ( -0.504 0.000 0.285) 0.579 2.546 ( 0.572 0.000 1.233) 1.360 2.557 ( 0.595 0.000 1.565) 1.674 2.601 ( -0.944 0.000 2.064) 2.269 2.604 ( -1.279 -0.000 2.105) 2.463 2.752 ( 1.504 0.000 -3.731) 4.023 2.755 ( 0.911 0.000 -3.561) 3.675 2.796 ( -1.739 0.000 -5.752) 6.009 2.803 ( -1.604 0.000 -5.578) 5.804 2.922 ( 4.085 0.000 4.168) 5.836 2.928 ( 4.355 0.000 4.308) 6.125 3.176 ( -6.397 0.000 4.275) 7.694 3.183 ( -6.347 0.000 4.457) 7.756 3.593 ( 1.654 0.000 -0.216) 1.668 3.607 ( 1.746 0.000 0.342) 1.779 3.694 ( -3.239 0.000 -3.467) 4.744 3.707 ( -3.092 0.000 -3.112) 4.387 4.276 ( 0.012 0.000 -0.446) 0.447 4.288 ( 0.265 0.000 -0.002) 0.265 4.324 ( -2.050 0.000 1.913) 2.804 4.341 ( -2.018 0.000 2.464) 3.184 4.554 ( 1.022 0.000 0.442) 1.113 4.557 ( 0.891 0.000 0.564) 1.054 4.585 ( -0.645 0.000 0.323) 0.721 4.587 ( -0.769 0.000 0.461) 0.897 4.803 ( 1.556 0.000 -0.658) 1.689 4.805 ( 1.567 0.000 -0.482) 1.640 4.833 ( -0.116 -0.000 -0.267) 0.291 4.835 ( -0.095 0.000 0.004) 0.096 4.938 ( 0.613 0.000 1.284) 1.423 4.945 ( 0.571 0.000 1.594) 1.693 5.030 ( -3.365 0.000 -0.416) 3.390 5.032 ( -3.205 0.000 -0.232) 3.213 5.081 ( 0.472 0.000 0.355) 0.591 5.095 ( 0.473 0.000 0.890) 1.008 5.101 ( -0.429 0.000 0.288) 0.517 5.106 ( -0.029 0.000 0.560) 0.560 5.162 ( 0.727 0.000 0.206) 0.756 5.166 ( 0.672 0.000 0.351) 0.758 5.194 ( -0.502 0.000 -0.272) 0.571 5.197 ( -0.732 0.000 -0.311) 0.795 5.524 ( 2.454 0.000 2.688) 3.640 5.525 ( 2.437 0.000 2.659) 3.607 5.637 ( -2.649 0.000 1.688) 3.141 5.638 ( -2.697 -0.000 1.739) 3.209 6.710 ( -0.179 -0.000 -0.012) 0.179 6.711 ( -0.092 0.000 0.101) 0.137 6.721 ( -0.783 0.000 -0.082) 0.787 6.729 ( -0.965 0.000 -0.071) 0.968 6.751 ( -0.935 0.000 0.085) 0.939 6.757 ( -0.943 0.000 0.266) 0.980 6.781 ( -0.722 0.000 -0.107) 0.730 6.800 ( -1.141 0.000 0.585) 1.282 6.821 ( -0.083 0.000 -0.607) 0.613 6.838 ( -0.004 0.000 0.135) 0.135 6.861 ( -0.375 -0.000 -0.425) 0.566 6.865 ( -0.955 0.000 -0.579) 1.117======================= Grid point 34 (16/40) =======================q-point: (-0.50 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.664 ( 0.000 0.000 2.741) 2.741 0.703 ( 0.000 0.000 4.478) 4.478 0.752 ( -0.000 0.000 3.393) 3.393 0.793 ( -0.000 0.000 4.372) 4.372 0.936 ( -0.000 0.000 5.781) 5.781 0.967 ( 0.000 0.000 4.455) 4.455 0.986 ( -0.000 0.000 8.398) 8.398 0.992 ( -0.000 0.000 3.493) 3.493 1.084 ( -0.000 0.000 2.530) 2.530 1.087 ( 0.000 0.000 1.331) 1.331 1.174 ( 0.000 0.000 -0.520) 0.520 1.223 ( 0.000 0.000 -0.532) 0.532 1.304 ( 0.000 0.000 -2.587) 2.587 1.325 ( 0.000 0.000 -3.051) 3.051 1.350 ( -0.000 0.000 -0.498) 0.498 1.372 ( 0.000 0.000 -2.157) 2.157 1.429 ( 0.000 0.000 2.792) 2.792 1.434 ( 0.000 0.000 0.761) 0.761 1.444 ( -0.000 0.000 -0.355) 0.355 1.447 ( 0.000 0.000 3.237) 3.237 1.554 ( 0.000 0.000 -1.215) 1.215 1.574 ( -0.000 0.000 2.194) 2.194 1.607 ( -0.000 -0.000 -2.481) 2.481 1.617 ( 0.000 0.000 4.468) 4.468 1.640 ( 0.000 0.000 0.731) 0.731 1.684 ( 0.000 0.000 3.200) 3.200 1.686 ( 0.000 -0.000 4.257) 4.257 1.743 ( 0.000 0.000 0.638) 0.638 1.822 ( -0.000 -0.000 -4.409) 4.409 1.827 ( 0.000 0.000 -3.810) 3.810 1.982 ( -0.000 0.000 -2.304) 2.304 1.988 ( 0.000 -0.000 -1.558) 1.558 1.993 ( 0.000 0.000 -1.301) 1.301 2.020 ( 0.000 0.000 1.364) 1.364 2.024 ( -0.000 0.000 -2.204) 2.204 2.047 ( 0.000 0.000 0.769) 0.769 2.156 ( 0.000 0.000 -1.962) 1.962 2.172 ( -0.000 0.000 -0.840) 0.840 2.193 ( 0.000 0.000 -1.027) 1.027 2.196 ( 0.000 0.000 -0.823) 0.823 2.557 ( 0.000 0.000 1.816) 1.816 2.568 ( -0.000 0.000 1.995) 1.995 2.585 ( 0.000 0.000 2.025) 2.025 2.585 ( 0.000 0.000 1.776) 1.776 2.767 ( -0.000 0.000 -4.217) 4.217 2.768 ( -0.000 0.000 -4.835) 4.835 2.768 ( 0.000 0.000 -3.854) 3.854 2.781 ( 0.000 0.000 -4.279) 4.279 3.036 ( -0.000 0.000 3.543) 3.543 3.042 ( -0.000 0.000 3.914) 3.914 3.043 ( 0.000 0.000 3.845) 3.845 3.053 ( 0.000 0.000 3.757) 3.757 3.633 ( 0.000 0.000 -1.919) 1.919 3.635 ( -0.000 0.000 -1.735) 1.735 3.648 ( 0.000 0.000 -1.442) 1.442 3.649 ( -0.000 0.000 -1.257) 1.257 4.288 ( -0.000 0.000 0.690) 0.690 4.290 ( 0.000 0.000 0.768) 0.768 4.304 ( -0.000 0.000 1.277) 1.277 4.305 ( 0.000 0.000 1.244) 1.244 4.569 ( 0.000 -0.000 0.387) 0.387 4.570 ( 0.000 0.000 0.394) 0.394 4.574 ( -0.000 0.000 0.596) 0.596 4.575 ( -0.000 0.000 0.541) 0.541 4.824 ( -0.000 0.000 -0.707) 0.707 4.827 ( -0.000 0.000 -0.502) 0.502 4.828 ( 0.000 0.000 -0.675) 0.675 4.830 ( 0.000 0.000 -0.340) 0.340 4.968 ( -0.000 0.000 0.594) 0.594 4.969 ( 0.000 0.000 0.601) 0.601 4.973 ( -0.000 0.000 0.902) 0.902 4.974 ( 0.000 0.000 0.891) 0.891 5.091 ( -0.000 0.000 0.262) 0.262 5.092 ( 0.000 0.000 0.252) 0.252 5.103 ( -0.000 0.000 0.721) 0.721 5.103 ( 0.000 0.000 0.683) 0.683 5.179 ( 0.000 0.000 0.120) 0.120 5.179 ( 0.000 0.000 0.184) 0.184 5.180 ( -0.000 0.000 0.070) 0.070 5.182 ( -0.000 0.000 0.204) 0.204 5.578 ( 0.000 0.000 2.039) 2.039 5.580 ( 0.000 0.000 2.069) 2.069 5.580 ( -0.000 0.000 2.057) 2.057 5.580 ( -0.000 -0.000 2.098) 2.098 6.707 ( 0.000 0.000 -0.300) 0.300 6.710 ( -0.000 0.000 -0.163) 0.163 6.712 ( -0.000 0.000 0.017) 0.017 6.718 ( 0.000 0.000 -0.036) 0.036 6.740 ( 0.000 0.000 0.114) 0.114 6.746 ( 0.000 0.000 0.372) 0.372 6.773 ( 0.000 0.000 -0.225) 0.225 6.788 ( 0.000 0.000 0.419) 0.419 6.821 ( 0.000 0.000 -0.605) 0.605 6.843 ( -0.000 -0.000 0.215) 0.215 6.850 ( 0.000 0.000 -0.550) 0.550 6.856 ( -0.000 0.000 -0.168) 0.168======================= Grid point 42 (17/40) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.586 ( 0.000 0.000 11.989) 11.989 0.628 ( 0.000 0.000 9.510) 9.510 0.635 ( 0.000 0.000 4.981) 4.981 0.649 ( 0.000 0.000 13.197) 13.197 0.906 ( 0.000 0.000 2.283) 2.283 0.906 ( 0.000 0.000 3.149) 3.149 0.924 ( 0.000 0.000 3.725) 3.725 0.947 ( 0.000 0.000 2.555) 2.555 1.081 ( 0.000 0.000 9.220) 9.220 1.144 ( 0.000 0.000 11.487) 11.487 1.160 ( 0.000 0.000 1.978) 1.978 1.191 ( 0.000 0.000 -4.383) 4.383 1.202 ( 0.000 0.000 -0.623) 0.623 1.247 ( 0.000 0.000 5.146) 5.146 1.257 ( 0.000 0.000 -7.717) 7.717 1.307 ( 0.000 0.000 -3.306) 3.306 1.352 ( 0.000 0.000 -5.946) 5.946 1.421 ( 0.000 0.000 6.224) 6.224 1.437 ( 0.000 0.000 -2.058) 2.058 1.462 ( 0.000 0.000 0.575) 0.575 1.515 ( 0.000 0.000 2.118) 2.118 1.552 ( 0.000 0.000 -1.039) 1.039 1.589 ( 0.000 0.000 3.609) 3.609 1.617 ( 0.000 0.000 -2.787) 2.787 1.623 ( 0.000 0.000 1.183) 1.183 1.643 ( 0.000 0.000 -2.410) 2.410 1.728 ( 0.000 0.000 -0.198) 0.198 1.796 ( 0.000 0.000 -0.285) 0.285 1.816 ( 0.000 0.000 6.236) 6.236 1.885 ( 0.000 0.000 -3.281) 3.281 1.893 ( 0.000 0.000 -0.800) 0.800 1.898 ( 0.000 0.000 0.270) 0.270 1.915 ( 0.000 0.000 0.772) 0.772 1.926 ( 0.000 0.000 -0.816) 0.816 1.939 ( 0.000 0.000 -1.587) 1.587 1.979 ( 0.000 0.000 2.180) 2.180 2.011 ( 0.000 0.000 -0.459) 0.459 2.080 ( 0.000 0.000 -2.014) 2.014 2.237 ( 0.000 0.000 0.668) 0.668 2.242 ( 0.000 0.000 0.570) 0.570 2.529 ( 0.000 0.000 -2.944) 2.944 2.537 ( 0.000 0.000 -0.242) 0.242 2.621 ( 0.000 0.000 0.587) 0.587 2.623 ( 0.000 0.000 0.392) 0.392 2.657 ( 0.000 0.000 -3.003) 3.003 2.663 ( 0.000 0.000 -6.237) 6.237 2.690 ( 0.000 0.000 -2.701) 2.701 2.695 ( 0.000 0.000 -7.261) 7.261 2.986 ( 0.000 0.000 5.630) 5.630 2.987 ( 0.000 0.000 5.498) 5.498 3.485 ( 0.000 0.000 6.318) 6.318 3.501 ( 0.000 0.000 6.254) 6.254 3.555 ( 0.000 0.000 0.930) 0.930 3.556 ( 0.000 0.000 0.928) 0.928 3.659 ( 0.000 0.000 -6.191) 6.191 3.659 ( 0.000 0.000 -6.588) 6.588 4.245 ( 0.000 0.000 -2.663) 2.663 4.252 ( 0.000 0.000 -2.494) 2.494 4.491 ( 0.000 0.000 4.246) 4.246 4.493 ( 0.000 0.000 4.061) 4.061 4.515 ( 0.000 0.000 0.553) 0.553 4.516 ( 0.000 0.000 0.399) 0.399 4.612 ( 0.000 0.000 0.397) 0.397 4.617 ( 0.000 0.000 0.415) 0.415 4.757 ( 0.000 0.000 0.069) 0.069 4.758 ( 0.000 0.000 0.072) 0.072 4.824 ( 0.000 0.000 -1.218) 1.218 4.842 ( 0.000 0.000 -1.492) 1.492 4.981 ( 0.000 0.000 1.948) 1.948 4.981 ( 0.000 0.000 1.955) 1.955 5.085 ( 0.000 0.000 -0.262) 0.262 5.085 ( 0.000 0.000 -0.276) 0.276 5.098 ( 0.000 0.000 1.147) 1.147 5.099 ( 0.000 0.000 1.171) 1.171 5.143 ( 0.000 0.000 -0.849) 0.849 5.144 ( 0.000 0.000 -0.741) 0.741 5.153 ( 0.000 0.000 0.279) 0.279 5.155 ( 0.000 0.000 0.283) 0.283 5.162 ( 0.000 0.000 -0.149) 0.149 5.165 ( 0.000 0.000 -0.249) 0.249 5.559 ( 0.000 0.000 4.545) 4.545 5.565 ( 0.000 0.000 4.599) 4.599 5.739 ( 0.000 0.000 2.214) 2.214 5.742 ( 0.000 0.000 2.144) 2.144 6.723 ( 0.000 0.000 0.999) 0.999 6.727 ( 0.000 0.000 0.586) 0.586 6.754 ( 0.000 0.000 -0.092) 0.092 6.760 ( 0.000 0.000 -0.434) 0.434 6.782 ( 0.000 0.000 0.178) 0.178 6.792 ( 0.000 0.000 -0.374) 0.374 6.796 ( 0.000 0.000 0.289) 0.289 6.805 ( 0.000 0.000 -0.458) 0.458 6.852 ( 0.000 0.000 0.474) 0.474 6.853 ( 0.000 0.000 -1.243) 1.243 6.860 ( 0.000 0.000 -1.965) 1.965 6.870 ( 0.000 0.000 -0.054) 0.054======================= Grid point 43 (18/40) =======================q-point: ( 0.17 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.634 ( 1.566 0.000 8.264) 8.411 0.660 ( 5.858 0.000 8.467) 10.296 0.692 ( 2.881 0.000 9.610) 10.032 0.749 ( 8.218 0.000 7.105) 10.864 0.916 ( 3.210 0.000 1.167) 3.416 0.973 ( 3.626 0.000 4.189) 5.540 0.986 ( 3.939 0.000 1.767) 4.317 1.018 ( 4.255 0.000 4.240) 6.007 1.115 ( 4.309 0.000 7.719) 8.840 1.152 ( 1.544 0.000 1.601) 2.224 1.177 ( 0.784 0.000 0.876) 1.175 1.199 ( 0.627 0.000 -4.965) 5.004 1.218 ( 2.478 0.000 4.881) 5.474 1.245 ( -0.475 0.000 -2.736) 2.777 1.276 ( 3.307 0.000 4.946) 5.950 1.319 ( 0.276 0.000 -3.646) 3.657 1.351 ( 0.401 0.000 -2.430) 2.463 1.414 ( -0.318 0.000 4.617) 4.628 1.437 ( 0.303 0.000 -1.749) 1.775 1.474 ( 0.076 0.000 1.116) 1.119 1.523 ( 0.981 0.000 2.758) 2.927 1.538 ( -0.641 0.000 -0.769) 1.001 1.591 ( 0.415 0.000 3.231) 3.258 1.623 ( 0.754 0.000 -1.161) 1.384 1.644 ( 1.418 0.000 0.666) 1.567 1.703 ( 3.508 0.000 -2.694) 4.423 1.720 ( -0.365 0.000 0.800) 0.880 1.779 ( -1.725 0.000 -1.294) 2.156 1.828 ( 1.873 0.000 5.556) 5.863 1.879 ( -0.157 0.000 -3.065) 3.069 1.882 ( -0.331 0.000 0.813) 0.878 1.911 ( -0.544 0.000 1.135) 1.258 1.912 ( 0.410 0.000 -1.936) 1.979 1.945 ( 1.371 0.000 -0.489) 1.456 1.956 ( 2.009 0.000 -0.782) 2.156 2.004 ( 1.845 0.000 0.966) 2.082 2.029 ( 1.891 0.000 -0.335) 1.920 2.080 ( 0.356 0.000 -2.031) 2.062 2.217 ( -1.457 0.000 0.122) 1.462 2.239 ( -0.716 0.000 0.124) 0.726 2.529 ( 0.198 0.000 -2.704) 2.711 2.550 ( 0.947 0.000 -1.034) 1.402 2.632 ( -0.434 0.000 -1.577) 1.636 2.640 ( 0.665 0.000 0.072) 0.668 2.660 ( 1.759 0.000 -0.852) 1.954 2.666 ( 0.396 0.000 -5.216) 5.231 2.685 ( -0.056 0.000 -2.793) 2.794 2.692 ( -0.271 0.000 -6.446) 6.452 2.986 ( 0.344 0.000 5.472) 5.482 2.990 ( 0.492 0.000 5.431) 5.453 3.405 ( -5.823 0.000 4.973) 7.657 3.419 ( -6.031 0.000 5.033) 7.855 3.577 ( 1.161 0.000 1.117) 1.611 3.599 ( 1.519 0.000 1.544) 2.166 3.640 ( -1.530 0.000 -5.836) 6.033 3.649 ( -1.132 0.000 -6.005) 6.111 4.247 ( 0.396 0.000 -1.961) 2.000 4.259 ( 0.700 0.000 -1.828) 1.957 4.435 ( -3.128 0.000 2.754) 4.167 4.454 ( -2.939 0.000 2.641) 3.951 4.545 ( 1.835 0.000 1.688) 2.493 4.553 ( 1.624 0.000 1.542) 2.239 4.606 ( -0.528 0.000 0.458) 0.699 4.612 ( -0.465 0.000 0.508) 0.689 4.766 ( 0.843 0.000 -0.197) 0.865 4.769 ( 0.991 0.000 -0.159) 1.004 4.821 ( -0.324 0.000 -1.381) 1.418 4.835 ( -0.532 0.000 -1.310) 1.414 4.974 ( -0.331 0.000 1.941) 1.969 4.982 ( -0.046 0.000 1.911) 1.911 5.071 ( -1.558 0.000 -0.391) 1.607 5.072 ( -1.386 0.000 -0.386) 1.439 5.092 ( -0.103 0.000 1.047) 1.052 5.108 ( 0.422 0.000 1.105) 1.183 5.121 ( -0.699 0.000 0.307) 0.763 5.124 ( -0.974 0.000 0.236) 1.002 5.156 ( 0.368 0.000 0.252) 0.446 5.162 ( 0.508 0.000 0.340) 0.612 5.179 ( 0.870 0.000 -0.480) 0.993 5.183 ( 0.704 0.000 -0.710) 1.000 5.568 ( 0.848 0.000 4.300) 4.383 5.573 ( 0.772 0.000 4.341) 4.409 5.723 ( -1.472 0.000 2.319) 2.746 5.727 ( -1.416 0.000 2.273) 2.678 6.719 ( -0.325 0.000 0.680) 0.754 6.726 ( -0.268 0.000 0.418) 0.497 6.740 ( -1.157 0.000 -0.114) 1.163 6.749 ( -1.073 0.000 -0.500) 1.184 6.774 ( -0.776 0.000 0.152) 0.791 6.783 ( -0.998 0.000 0.221) 1.023 6.789 ( -0.266 0.000 -0.183) 0.323 6.808 ( -0.336 0.000 -0.473) 0.580 6.840 ( -0.827 0.000 -0.806) 1.155 6.842 ( -0.808 0.000 0.466) 0.933 6.858 ( -0.173 0.000 -1.550) 1.560 6.862 ( -0.640 0.000 -0.112) 0.650======================= Grid point 44 (19/40) =======================q-point: ( 0.33 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 52Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.702 ( 4.648 0.000 7.317) 8.669 0.766 ( 4.294 0.000 6.769) 8.016 0.774 ( 4.595 0.000 4.138) 6.184 0.861 ( 1.867 0.000 4.051) 4.461 1.002 ( 4.156 0.000 -0.216) 4.162 1.019 ( -2.326 0.000 3.353) 4.081 1.025 ( -0.084 0.000 -0.505) 0.512 1.037 ( 2.687 0.000 5.742) 6.340 1.151 ( -0.138 0.000 -0.771) 0.783 1.188 ( -1.612 0.000 1.455) 2.172 1.208 ( 1.791 0.000 1.212) 2.163 1.236 ( 2.086 0.000 5.611) 5.986 1.265 ( 1.185 0.000 -1.906) 2.244 1.302 ( -1.370 0.000 -2.253) 2.637 1.313 ( 5.879 0.000 -0.837) 5.939 1.393 ( 5.510 0.000 1.898) 5.828 1.403 ( -1.309 0.000 4.715) 4.893 1.417 ( 7.536 0.000 4.384) 8.719 1.459 ( -0.638 0.000 0.874) 1.082 1.471 ( 3.569 0.000 1.547) 3.890 1.537 ( 0.795 0.000 -1.164) 1.409 1.543 ( 0.374 0.000 3.114) 3.137 1.590 ( -0.791 0.000 1.621) 1.803 1.636 ( 0.864 0.000 1.663) 1.874 1.666 ( 0.181 0.000 1.212) 1.225 1.721 ( -0.764 0.000 0.431) 0.877 1.733 ( -1.348 0.000 -0.061) 1.349 1.747 ( 1.023 0.000 0.077) 1.026 1.875 ( -0.041 0.000 -1.856) 1.857 1.887 ( 0.229 0.000 -0.253) 0.342 1.896 ( 1.914 0.000 0.620) 2.012 1.905 ( 1.169 0.000 -1.123) 1.621 1.910 ( 0.072 0.000 1.595) 1.596 1.963 ( 0.442 0.000 0.077) 0.449 2.012 ( 2.856 0.000 -0.434) 2.889 2.040 ( 1.368 0.000 -0.276) 1.396 2.086 ( 3.207 0.000 -1.081) 3.385 2.105 ( 2.164 0.000 -1.849) 2.846 2.182 ( -1.868 0.000 -0.882) 2.066 2.213 ( -1.771 0.000 -0.866) 1.971 2.539 ( 0.851 0.000 -3.173) 3.285 2.568 ( 0.751 0.000 -2.561) 2.669 2.602 ( -1.865 0.000 -3.038) 3.565 2.626 ( -1.763 0.000 -2.155) 2.785 2.679 ( 0.785 0.000 -2.857) 2.963 2.691 ( 0.390 0.000 -3.577) 3.598 2.699 ( 0.667 0.000 -1.037) 1.233 2.702 ( 1.332 0.000 0.318) 1.369 3.019 ( 3.349 0.000 4.763) 5.823 3.026 ( 3.539 0.000 4.778) 5.946 3.270 ( -7.127 0.000 4.431) 8.392 3.281 ( -7.259 0.000 4.464) 8.521 3.585 ( -0.143 0.000 -0.436) 0.459 3.606 ( -1.561 0.000 -4.474) 4.739 3.611 ( -0.164 0.000 -0.252) 0.301 3.622 ( -1.232 0.000 -4.664) 4.824 4.266 ( 1.533 0.000 -0.403) 1.585 4.284 ( 1.747 0.000 -0.388) 1.789 4.370 ( -3.173 0.000 2.101) 3.805 4.391 ( -3.150 0.000 1.937) 3.698 4.573 ( 0.927 0.000 1.428) 1.702 4.578 ( 0.819 0.000 1.329) 1.561 4.595 ( -0.489 0.000 0.623) 0.792 4.601 ( -0.596 0.000 0.726) 0.939 4.787 ( 1.037 0.000 -0.773) 1.293 4.793 ( 1.179 0.000 -0.647) 1.345 4.813 ( -0.391 0.000 -1.542) 1.591 4.825 ( -0.465 0.000 -1.187) 1.275 4.972 ( 0.240 0.000 1.765) 1.781 4.983 ( 0.272 0.000 1.751) 1.772 5.027 ( -2.274 0.000 0.323) 2.297 5.034 ( -2.053 0.000 0.394) 2.090 5.095 ( 0.287 0.000 0.878) 0.924 5.110 ( -0.382 0.000 0.562) 0.680 5.115 ( 0.275 0.000 0.915) 0.956 5.120 ( 0.051 0.000 0.663) 0.665 5.167 ( 0.649 0.000 0.214) 0.683 5.173 ( 0.595 0.000 0.318) 0.674 5.188 ( -0.070 0.000 -0.377) 0.383 5.189 ( -0.013 0.000 -0.289) 0.289 5.594 ( 1.701 0.000 3.720) 4.090 5.597 ( 1.613 0.000 3.739) 4.072 5.683 ( -2.261 0.000 2.623) 3.463 5.687 ( -2.327 0.000 2.609) 3.496 6.711 ( -0.386 0.000 0.196) 0.433 6.716 ( -0.936 0.000 -0.183) 0.953 6.716 ( -0.522 0.000 -0.008) 0.522 6.724 ( -1.087 0.000 -0.528) 1.208 6.755 ( -0.842 0.000 0.248) 0.877 6.760 ( -1.062 0.000 0.292) 1.101 6.781 ( -0.457 0.000 -0.263) 0.528 6.789 ( -1.021 0.000 -0.534) 1.153 6.828 ( -0.414 0.000 0.503) 0.652 6.831 ( -0.275 0.000 -0.144) 0.310 6.851 ( -0.267 0.000 -0.249) 0.366 6.855 ( -0.148 0.000 -0.975) 0.986======================= Grid point 45 (20/40) =======================q-point: (-0.50 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.794 ( -1.573 0.000 5.098) 5.335 0.794 ( 1.573 0.000 5.098) 5.335 0.849 ( -1.564 0.000 2.847) 3.248 0.849 ( 1.564 0.000 2.847) 3.248 0.989 ( -0.321 0.000 1.281) 1.320 0.989 ( 0.321 0.000 1.281) 1.320 1.076 ( -0.542 0.000 2.112) 2.181 1.076 ( 0.542 0.000 2.112) 2.181 1.151 ( -0.377 0.000 1.458) 1.506 1.151 ( 0.377 0.000 1.458) 1.506 1.233 ( -0.814 0.000 3.028) 3.136 1.233 ( 0.814 0.000 3.028) 3.136 1.291 ( -1.379 0.000 0.509) 1.470 1.291 ( 1.379 0.000 0.509) 1.470 1.367 ( -0.767 0.000 0.118) 0.776 1.367 ( 0.767 0.000 0.118) 0.776 1.456 ( -0.094 0.000 1.396) 1.399 1.456 ( 0.094 0.000 1.396) 1.399 1.527 ( -1.837 0.000 1.957) 2.684 1.527 ( 1.837 0.000 1.957) 2.684 1.561 ( -1.328 0.000 2.470) 2.804 1.561 ( 1.328 0.000 2.470) 2.804 1.599 ( -5.186 0.000 0.546) 5.215 1.599 ( 5.186 0.000 0.546) 5.215 1.678 ( -2.512 0.000 0.890) 2.665 1.678 ( 2.512 0.000 0.890) 2.665 1.750 ( -0.143 0.000 2.913) 2.917 1.750 ( 0.143 0.000 2.913) 2.917 1.878 ( -0.053 0.000 -1.782) 1.783 1.878 ( 0.053 0.000 -1.782) 1.783 1.899 ( -0.128 0.000 -0.048) 0.137 1.899 ( 0.128 0.000 -0.048) 0.137 1.959 ( -0.297 0.000 0.651) 0.716 1.959 ( 0.297 0.000 0.651) 0.716 2.050 ( -0.106 0.000 -0.666) 0.674 2.050 ( 0.106 0.000 -0.666) 0.674 2.140 ( -1.610 0.000 -1.886) 2.480 2.140 ( 1.610 0.000 -1.886) 2.480 2.165 ( -2.837 0.000 -1.204) 3.082 2.165 ( 2.837 0.000 -1.204) 3.082 2.565 ( -1.541 0.000 -3.147) 3.504 2.565 ( 1.541 0.000 -3.147) 3.504 2.588 ( -1.230 0.000 -3.585) 3.790 2.588 ( 1.230 0.000 -3.585) 3.790 2.696 ( -0.656 0.000 -0.936) 1.143 2.696 ( 0.656 0.000 -0.936) 1.143 2.705 ( -0.625 0.000 -0.550) 0.833 2.705 ( 0.625 0.000 -0.550) 0.833 3.125 ( -6.618 0.000 4.173) 7.824 3.125 ( 6.618 0.000 4.173) 7.824 3.135 ( -6.669 0.000 4.206) 7.885 3.135 ( 6.669 0.000 4.206) 7.885 3.584 ( -0.350 0.000 -2.528) 2.552 3.584 ( 0.350 0.000 -2.528) 2.552 3.607 ( -0.062 0.000 -2.563) 2.564 3.607 ( 0.062 0.000 -2.563) 2.564 4.310 ( -2.610 0.000 1.066) 2.820 4.310 ( 2.610 0.000 1.066) 2.820 4.330 ( -2.712 0.000 0.957) 2.876 4.330 ( 2.712 0.000 0.957) 2.876 4.586 ( -0.327 0.000 0.951) 1.005 4.586 ( 0.327 0.000 0.951) 1.005 4.590 ( -0.316 0.000 1.020) 1.068 4.590 ( 0.316 0.000 1.020) 1.068 4.804 ( -0.571 0.000 -1.310) 1.429 4.804 ( 0.571 0.000 -1.310) 1.429 4.813 ( -0.686 0.000 -1.043) 1.249 4.813 ( 0.686 0.000 -1.043) 1.249 4.988 ( -1.399 0.000 1.229) 1.862 4.988 ( 1.399 0.000 1.229) 1.862 4.998 ( -1.295 0.000 1.272) 1.815 4.998 ( 1.295 0.000 1.272) 1.815 5.102 ( -0.390 0.000 0.706) 0.807 5.102 ( 0.390 0.000 0.706) 0.807 5.119 ( -0.109 0.000 0.758) 0.766 5.119 ( 0.109 0.000 0.758) 0.766 5.180 ( -0.569 0.000 -0.024) 0.569 5.180 ( 0.569 0.000 -0.024) 0.569 5.184 ( -0.397 0.000 0.127) 0.417 5.184 ( 0.397 0.000 0.127) 0.417 5.636 ( -2.272 0.000 3.102) 3.845 5.636 ( 2.272 0.000 3.102) 3.845 5.638 ( -2.313 0.000 3.110) 3.876 5.638 ( 2.313 0.000 3.110) 3.876 6.706 ( -0.002 0.000 -0.124) 0.124 6.706 ( 0.002 0.000 -0.124) 0.124 6.711 ( -0.033 0.000 -0.342) 0.343 6.711 ( 0.033 0.000 -0.342) 0.343 6.747 ( -0.023 0.000 0.305) 0.306 6.747 ( 0.023 0.000 0.305) 0.306 6.777 ( -0.015 0.000 -0.469) 0.469 6.777 ( 0.015 0.000 -0.469) 0.469 6.826 ( -0.013 0.000 0.318) 0.319 6.826 ( 0.013 0.000 0.318) 0.319 6.851 ( -0.024 0.000 -0.520) 0.521 6.851 ( 0.024 0.000 -0.520) 0.521======================= Grid point 49 (21/40) =======================q-point: ( 0.00 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.595 ( 0.000 -1.116 9.492) 9.557 0.595 ( 0.000 1.116 9.492) 9.557 0.650 ( 0.000 -0.687 11.131) 11.152 0.650 ( 0.000 0.687 11.131) 11.152 0.890 ( 0.000 -0.078 3.173) 3.173 0.890 ( 0.000 0.078 3.173) 3.173 0.949 ( 0.000 -0.707 2.560) 2.655 0.949 ( 0.000 0.707 2.560) 2.655 1.117 ( 0.000 -2.552 4.244) 4.952 1.117 ( 0.000 2.552 4.244) 4.952 1.180 ( 0.000 -0.754 2.288) 2.409 1.180 ( 0.000 0.754 2.288) 2.409 1.237 ( 0.000 -1.395 -3.626) 3.885 1.237 ( 0.000 1.395 -3.626) 3.885 1.280 ( 0.000 -3.145 -2.685) 4.135 1.280 ( 0.000 3.145 -2.685) 4.135 1.366 ( 0.000 -5.334 8.480) 10.018 1.366 ( 0.000 5.334 8.480) 10.018 1.467 ( 0.000 -1.272 -1.296) 1.816 1.467 ( 0.000 1.272 -1.296) 1.816 1.502 ( 0.000 -2.523 0.313) 2.543 1.502 ( 0.000 2.523 0.313) 2.543 1.611 ( 0.000 -0.226 -1.388) 1.406 1.611 ( 0.000 0.226 -1.388) 1.406 1.641 ( 0.000 -0.468 -0.220) 0.517 1.641 ( 0.000 0.468 -0.220) 0.517 1.754 ( 0.000 -2.235 -1.600) 2.749 1.754 ( 0.000 2.235 -1.600) 2.749 1.858 ( 0.000 -2.285 0.412) 2.322 1.858 ( 0.000 2.285 0.412) 2.322 1.887 ( 0.000 -1.566 0.004) 1.566 1.887 ( 0.000 1.566 0.004) 1.566 1.925 ( 0.000 -0.772 1.076) 1.324 1.925 ( 0.000 0.772 1.076) 1.324 1.965 ( 0.000 -1.942 -0.128) 1.946 1.965 ( 0.000 1.942 -0.128) 1.946 2.049 ( 0.000 -1.896 -1.034) 2.159 2.049 ( 0.000 1.896 -1.034) 2.159 2.239 ( 0.000 -0.107 0.605) 0.614 2.239 ( 0.000 0.107 0.605) 0.614 2.540 ( 0.000 -0.310 -1.773) 1.800 2.540 ( 0.000 0.310 -1.773) 1.800 2.622 ( 0.000 -0.025 0.417) 0.418 2.622 ( 0.000 0.025 0.417) 0.418 2.651 ( 0.000 -0.171 -4.327) 4.331 2.651 ( 0.000 0.171 -4.327) 4.331 2.698 ( 0.000 -0.157 -5.220) 5.223 2.698 ( 0.000 0.157 -5.220) 5.223 2.985 ( 0.000 -0.037 5.681) 5.681 2.985 ( 0.000 0.037 5.681) 5.681 3.493 ( 0.000 -0.376 6.260) 6.271 3.493 ( 0.000 0.376 6.260) 6.271 3.555 ( 0.000 -0.003 0.919) 0.919 3.555 ( 0.000 0.003 0.919) 0.919 3.659 ( 0.000 -0.000 -6.369) 6.369 3.659 ( 0.000 0.000 -6.369) 6.369 4.249 ( 0.000 -0.218 -2.584) 2.593 4.249 ( 0.000 0.218 -2.584) 2.593 4.492 ( 0.000 -0.003 4.183) 4.183 4.492 ( 0.000 0.003 4.183) 4.183 4.515 ( 0.000 -0.000 0.463) 0.463 4.515 ( 0.000 0.000 0.463) 0.463 4.615 ( 0.000 -0.139 0.389) 0.414 4.615 ( 0.000 0.139 0.389) 0.414 4.757 ( 0.000 -0.007 0.070) 0.071 4.757 ( 0.000 0.007 0.070) 0.071 4.833 ( 0.000 -0.548 -1.282) 1.394 4.833 ( 0.000 0.548 -1.282) 1.394 4.981 ( 0.000 -0.000 1.943) 1.943 4.981 ( 0.000 0.000 1.943) 1.943 5.085 ( 0.000 -0.000 -0.268) 0.268 5.085 ( 0.000 0.000 -0.268) 0.268 5.099 ( 0.000 -0.002 1.159) 1.159 5.099 ( 0.000 0.002 1.159) 1.159 5.143 ( 0.000 -0.002 -0.789) 0.789 5.143 ( 0.000 0.002 -0.789) 0.789 5.154 ( 0.000 -0.029 0.277) 0.279 5.154 ( 0.000 0.029 0.277) 0.279 5.164 ( 0.000 -0.030 -0.202) 0.204 5.164 ( 0.000 0.030 -0.202) 0.204 5.562 ( 0.000 -0.188 4.586) 4.589 5.562 ( 0.000 0.188 4.586) 4.589 5.740 ( 0.000 -0.084 2.158) 2.159 5.740 ( 0.000 0.084 2.158) 2.159 6.726 ( 0.000 -0.165 0.787) 0.804 6.726 ( 0.000 0.165 0.787) 0.804 6.755 ( 0.000 -0.121 -0.141) 0.186 6.755 ( 0.000 0.121 -0.141) 0.186 6.788 ( 0.000 -0.263 -0.054) 0.268 6.788 ( 0.000 0.263 -0.054) 0.268 6.801 ( 0.000 -0.239 -0.187) 0.303 6.801 ( 0.000 0.239 -0.187) 0.303 6.851 ( 0.000 -0.303 -0.828) 0.882 6.851 ( 0.000 0.303 -0.828) 0.882 6.866 ( 0.000 -0.467 -0.525) 0.703 6.866 ( 0.000 0.467 -0.525) 0.703======================= Grid point 51 (22/40) =======================q-point: ( 0.17 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.633 ( 2.158 0.000 9.116) 9.368 0.663 ( 3.438 0.000 9.339) 9.952 0.700 ( 6.246 0.000 7.603) 9.840 0.726 ( 6.506 0.000 7.445) 9.887 0.927 ( 3.363 0.000 2.379) 4.119 0.948 ( 3.243 0.000 3.315) 4.637 1.014 ( 4.148 0.000 2.886) 5.053 1.016 ( 5.930 -0.000 2.697) 6.514 1.143 ( 2.900 0.000 0.730) 2.990 1.146 ( 1.743 -0.000 0.979) 1.999 1.173 ( 2.828 0.000 3.283) 4.333 1.197 ( 1.418 0.000 4.595) 4.809 1.226 ( -1.741 0.000 -5.496) 5.766 1.247 ( 0.638 0.000 -1.010) 1.194 1.281 ( -0.373 -0.000 -0.868) 0.944 1.296 ( 1.863 0.000 -0.129) 1.867 1.344 ( 0.426 0.000 7.316) 7.329 1.402 ( 1.317 0.000 5.961) 6.105 1.473 ( 0.330 0.000 -1.302) 1.343 1.481 ( 0.795 -0.000 0.680) 1.046 1.498 ( 1.089 -0.000 -0.523) 1.208 1.519 ( 0.811 0.000 0.783) 1.127 1.597 ( 0.033 -0.000 1.839) 1.839 1.620 ( 0.213 0.000 0.394) 0.448 1.650 ( 0.806 0.000 -0.787) 1.126 1.688 ( 2.112 0.000 -2.395) 3.193 1.749 ( -0.053 0.000 -0.994) 0.995 1.759 ( 0.330 -0.000 0.184) 0.378 1.831 ( -0.729 0.000 -0.410) 0.837 1.846 ( -0.481 0.000 0.729) 0.873 1.904 ( 0.246 -0.000 -0.840) 0.875 1.905 ( 1.062 0.000 -0.595) 1.217 1.941 ( 2.694 0.000 0.739) 2.793 1.947 ( 0.703 0.000 0.477) 0.849 1.955 ( -0.302 0.000 -1.180) 1.218 1.987 ( 2.035 0.000 1.586) 2.580 2.049 ( 0.612 -0.000 -1.487) 1.608 2.068 ( 1.532 0.000 -0.667) 1.671 2.219 ( -1.274 0.000 -0.071) 1.276 2.237 ( -0.772 0.000 0.204) 0.798 2.540 ( 0.247 -0.000 -1.846) 1.863 2.547 ( 0.376 0.000 -2.402) 2.431 2.632 ( 0.218 0.000 -0.378) 0.436 2.635 ( -0.093 -0.000 -1.761) 1.764 2.657 ( 1.583 0.000 -1.792) 2.391 2.664 ( 1.380 0.000 -2.692) 3.025 2.691 ( -0.412 -0.000 -4.982) 4.999 2.693 ( -0.324 0.000 -4.978) 4.989 2.985 ( 0.358 0.000 5.527) 5.538 2.988 ( 0.539 0.000 5.566) 5.592 3.406 ( -5.890 0.000 4.855) 7.633 3.418 ( -5.973 0.000 5.131) 7.874 3.578 ( 1.208 0.000 1.084) 1.623 3.598 ( 1.444 0.000 1.452) 2.048 3.640 ( -1.498 0.000 -5.793) 5.984 3.649 ( -1.132 0.000 -5.926) 6.033 4.248 ( 0.331 0.000 -1.936) 1.964 4.258 ( 0.761 0.000 -1.859) 2.008 4.435 ( -3.125 0.000 2.759) 4.169 4.454 ( -2.936 0.000 2.647) 3.953 4.545 ( 1.860 0.000 1.699) 2.519 4.553 ( 1.586 0.000 1.538) 2.209 4.606 ( -0.562 0.000 0.450) 0.720 4.612 ( -0.417 0.000 0.499) 0.651 4.766 ( 0.841 0.000 -0.203) 0.865 4.769 ( 0.984 0.000 -0.156) 0.996 4.824 ( -0.551 -0.000 -1.465) 1.565 4.831 ( -0.263 0.000 -1.161) 1.190 4.974 ( -0.330 0.000 1.934) 1.962 4.982 ( -0.054 0.000 1.907) 1.908 5.071 ( -1.628 0.000 -0.463) 1.692 5.072 ( -1.319 0.000 -0.310) 1.355 5.092 ( -0.103 0.000 1.047) 1.052 5.108 ( 0.423 0.000 1.103) 1.181 5.122 ( -0.562 0.000 0.384) 0.681 5.123 ( -1.103 0.000 0.158) 1.114 5.156 ( 0.361 0.000 0.250) 0.439 5.162 ( 0.514 0.000 0.340) 0.616 5.180 ( 0.867 0.000 -0.458) 0.981 5.183 ( 0.704 0.000 -0.727) 1.012 5.570 ( 0.813 -0.160 4.328) 4.407 5.570 ( 0.816 0.160 4.335) 4.414 5.724 ( -1.478 0.000 2.291) 2.726 5.726 ( -1.425 0.000 2.276) 2.686 6.721 ( -0.379 0.000 0.512) 0.637 6.723 ( -0.385 -0.000 0.483) 0.617 6.740 ( -1.049 0.000 -0.095) 1.053 6.746 ( -0.946 0.000 -0.291) 0.990 6.774 ( -0.878 0.000 0.243) 0.911 6.779 ( -0.809 0.000 -0.019) 0.809 6.797 ( -0.497 0.000 0.062) 0.501 6.807 ( 0.054 0.000 -0.645) 0.647 6.834 ( -1.190 0.000 -0.367) 1.245 6.845 ( -0.578 0.000 -0.378) 0.691 6.860 ( -0.424 -0.000 -0.275) 0.505 6.860 ( -0.500 0.000 -0.962) 1.084======================= Grid point 53 (23/40) =======================q-point: ( 0.33 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.697 ( 3.832 0.000 7.193) 8.150 0.744 ( 4.589 0.000 7.352) 8.667 0.827 ( 5.222 -0.000 2.702) 5.880 0.836 ( 3.132 0.000 4.352) 5.362 0.973 ( -0.605 0.000 2.133) 2.217 0.989 ( 2.582 0.000 1.740) 3.114 1.055 ( 1.243 0.000 1.911) 2.279 1.085 ( -0.877 0.000 1.109) 1.414 1.168 ( -0.523 0.000 -2.319) 2.378 1.171 ( -0.675 -0.000 1.241) 1.413 1.216 ( -1.015 -0.000 1.952) 2.201 1.240 ( 3.069 0.000 2.931) 4.244 1.267 ( 4.782 0.000 1.521) 5.018 1.275 ( 1.498 -0.000 2.216) 2.675 1.316 ( 2.979 -0.000 2.282) 3.753 1.329 ( 0.314 0.000 -0.279) 0.420 1.410 ( 6.377 0.000 3.996) 7.525 1.442 ( 4.072 -0.000 2.625) 4.845 1.473 ( -0.767 0.000 1.102) 1.343 1.499 ( 0.953 0.000 5.380) 5.464 1.525 ( 1.110 -0.000 -1.164) 1.608 1.536 ( 1.238 0.000 -1.186) 1.715 1.612 ( -0.401 0.000 3.479) 3.502 1.630 ( 2.990 0.000 3.523) 4.621 1.663 ( 0.395 0.000 -1.783) 1.826 1.691 ( -1.175 0.000 -3.722) 3.903 1.748 ( -0.308 0.000 -0.233) 0.387 1.757 ( -1.143 -0.000 2.500) 2.749 1.837 ( -0.483 0.000 0.294) 0.565 1.843 ( 0.619 -0.000 1.920) 2.017 1.915 ( 0.425 0.000 -2.485) 2.521 1.921 ( 1.044 0.000 -1.278) 1.650 1.960 ( 0.924 -0.000 -1.157) 1.480 1.971 ( 1.309 0.000 1.695) 2.142 2.000 ( 2.563 -0.000 -0.038) 2.563 2.028 ( 1.763 0.000 -0.344) 1.796 2.081 ( 2.414 0.000 -1.424) 2.803 2.110 ( 2.437 0.000 -0.763) 2.554 2.189 ( -1.699 0.000 -1.198) 2.079 2.209 ( -1.788 0.000 -0.665) 1.908 2.549 ( 0.705 -0.000 -2.728) 2.818 2.554 ( 0.410 0.000 -3.661) 3.684 2.613 ( -1.731 0.000 -2.599) 3.123 2.618 ( -1.395 -0.000 -2.030) 2.463 2.683 ( 0.520 -0.000 -2.868) 2.915 2.686 ( 0.705 0.000 -3.059) 3.139 2.701 ( 0.817 -0.000 -0.597) 1.012 2.702 ( 0.987 0.000 -0.711) 1.216 3.018 ( 3.394 0.000 4.823) 5.898 3.026 ( 3.569 0.000 4.807) 5.987 3.271 ( -7.162 0.000 4.410) 8.410 3.280 ( -7.231 0.000 4.477) 8.505 3.586 ( -0.137 0.000 -0.586) 0.601 3.607 ( -1.492 0.000 -4.295) 4.547 3.608 ( -0.234 0.000 -0.643) 0.684 3.622 ( -1.235 0.000 -4.307) 4.480 4.267 ( 1.515 0.000 -0.397) 1.567 4.283 ( 1.763 0.000 -0.393) 1.806 4.370 ( -3.169 0.000 2.099) 3.801 4.391 ( -3.150 0.000 1.940) 3.700 4.574 ( 0.963 0.000 1.477) 1.763 4.576 ( 0.717 0.000 1.260) 1.450 4.595 ( -0.443 0.000 0.624) 0.765 4.601 ( -0.576 0.000 0.745) 0.942 4.786 ( 1.036 0.000 -0.784) 1.299 4.793 ( 1.167 0.000 -0.643) 1.333 4.814 ( -0.443 0.000 -1.549) 1.611 4.824 ( -0.391 0.000 -1.166) 1.230 4.972 ( 0.243 0.000 1.760) 1.776 4.983 ( 0.264 0.000 1.753) 1.773 5.027 ( -2.274 0.000 0.306) 2.294 5.034 ( -2.051 0.000 0.413) 2.092 5.095 ( 0.286 0.000 0.878) 0.924 5.110 ( -0.383 0.000 0.564) 0.681 5.115 ( 0.274 0.000 0.912) 0.952 5.119 ( 0.056 0.000 0.664) 0.667 5.167 ( 0.648 0.000 0.212) 0.682 5.173 ( 0.590 0.000 0.317) 0.670 5.188 ( -0.141 0.000 -0.449) 0.470 5.189 ( 0.063 0.000 -0.214) 0.223 5.595 ( 1.657 0.000 3.712) 4.065 5.596 ( 1.670 0.000 3.756) 4.111 5.684 ( -2.255 0.000 2.630) 3.465 5.686 ( -2.347 -0.000 2.596) 3.500 6.710 ( -0.654 0.000 -0.024) 0.654 6.712 ( -0.603 -0.000 -0.081) 0.609 6.720 ( -0.758 0.000 -0.056) 0.760 6.724 ( -0.964 0.000 -0.313) 1.014 6.755 ( -0.904 0.000 0.272) 0.945 6.762 ( -0.698 0.000 0.227) 0.733 6.779 ( -0.984 0.000 -0.127) 0.992 6.798 ( -0.815 0.000 -0.666) 1.053 6.818 ( -0.265 0.000 0.254) 0.367 6.837 ( -0.157 0.000 -0.236) 0.283 6.850 ( -0.439 -0.000 -0.617) 0.757 6.854 ( -0.161 0.000 -0.278) 0.321======================= Grid point 55 (24/40) =======================q-point: (-0.50 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.753 ( 0.000 0.000 4.928) 4.928 0.813 ( 0.000 0.000 4.127) 4.127 0.849 ( -0.000 0.000 4.706) 4.706 0.878 ( -0.000 0.000 3.126) 3.126 0.967 ( 0.000 0.000 -0.433) 0.433 1.042 ( -0.000 0.000 1.558) 1.558 1.049 ( 0.000 0.000 2.147) 2.147 1.065 ( -0.000 0.000 -1.273) 1.273 1.123 ( 0.000 0.000 1.858) 1.858 1.176 ( -0.000 -0.000 5.478) 5.478 1.214 ( 0.000 0.000 -0.897) 0.897 1.276 ( -0.000 0.000 5.375) 5.375 1.309 ( -0.000 0.000 4.006) 4.006 1.313 ( 0.000 -0.000 -3.399) 3.399 1.314 ( 0.000 0.000 2.479) 2.479 1.335 ( 0.000 -0.000 1.747) 1.747 1.450 ( -0.000 -0.000 1.471) 1.471 1.498 ( -0.000 -0.000 0.625) 0.625 1.498 ( 0.000 0.000 2.024) 2.024 1.513 ( 0.000 0.000 5.579) 5.579 1.551 ( -0.000 0.000 1.690) 1.690 1.556 ( 0.000 -0.000 -1.021) 1.021 1.621 ( -0.000 -0.000 -1.906) 1.906 1.649 ( 0.000 0.000 -4.319) 4.319 1.681 ( 0.000 0.000 5.534) 5.534 1.709 ( 0.000 0.000 3.361) 3.361 1.715 ( 0.000 0.000 0.838) 0.838 1.731 ( -0.000 -0.000 -1.106) 1.106 1.832 ( 0.000 -0.000 2.201) 2.201 1.837 ( 0.000 0.000 4.421) 4.421 1.926 ( -0.000 0.000 -2.586) 2.586 1.932 ( -0.000 0.000 -1.270) 1.270 1.972 ( 0.000 -0.000 -2.151) 2.151 1.985 ( 0.000 0.000 0.483) 0.483 2.030 ( 0.000 -0.000 -0.051) 0.051 2.051 ( 0.000 0.000 -0.566) 0.566 2.122 ( 0.000 0.000 -1.295) 1.295 2.157 ( -0.000 0.000 -0.794) 0.794 2.158 ( -0.000 0.000 -2.051) 2.051 2.171 ( 0.000 0.000 -1.243) 1.243 2.563 ( 0.000 0.000 -4.163) 4.163 2.570 ( 0.000 0.000 -2.277) 2.277 2.578 ( -0.000 0.000 -4.114) 4.114 2.595 ( 0.000 0.000 -3.079) 3.079 2.695 ( 0.000 0.000 -0.508) 0.508 2.700 ( 0.000 0.000 -0.504) 0.504 2.702 ( -0.000 -0.000 -0.576) 0.576 2.705 ( -0.000 0.000 -1.376) 1.376 3.123 ( 0.000 0.000 4.385) 4.385 3.128 ( -0.000 0.000 4.028) 4.028 3.131 ( 0.000 0.000 4.320) 4.320 3.137 ( -0.000 0.000 4.062) 4.062 3.584 ( 0.000 0.000 -2.538) 2.538 3.589 ( -0.000 0.000 -2.465) 2.465 3.603 ( 0.000 0.000 -2.675) 2.675 3.608 ( -0.000 0.000 -2.507) 2.507 4.308 ( -0.000 0.000 1.083) 1.083 4.311 ( 0.000 0.000 1.049) 1.049 4.330 ( 0.000 0.000 0.947) 0.947 4.330 ( -0.000 0.000 0.970) 0.970 4.584 ( 0.000 0.000 0.924) 0.924 4.585 ( 0.000 0.000 1.067) 1.067 4.590 ( -0.000 -0.000 0.872) 0.872 4.592 ( -0.000 0.000 1.078) 1.078 4.802 ( -0.000 0.000 -1.288) 1.288 4.805 ( 0.000 0.000 -1.333) 1.333 4.811 ( -0.000 0.000 -1.040) 1.040 4.815 ( 0.000 0.000 -1.046) 1.046 4.988 ( -0.000 0.000 1.219) 1.219 4.989 ( 0.000 0.000 1.224) 1.224 4.998 ( -0.000 0.000 1.279) 1.279 4.999 ( 0.000 0.000 1.280) 1.280 5.102 ( -0.000 0.000 0.716) 0.716 5.102 ( 0.000 0.000 0.696) 0.696 5.119 ( -0.000 0.000 0.740) 0.740 5.119 ( 0.000 0.000 0.777) 0.777 5.180 ( 0.000 0.000 -0.005) 0.005 5.181 ( -0.000 0.000 -0.050) 0.050 5.183 ( 0.000 0.000 0.138) 0.138 5.186 ( -0.000 0.000 0.123) 0.123 5.635 ( 0.000 0.000 3.110) 3.110 5.637 ( -2.337 0.000 3.085) 3.870 5.637 ( 2.337 0.000 3.085) 3.870 5.638 ( -0.000 -0.000 3.147) 3.147 6.702 ( -0.000 0.000 -0.170) 0.170 6.704 ( -0.000 0.000 -0.327) 0.327 6.712 ( -0.000 0.000 -0.114) 0.114 6.714 ( 0.000 0.000 -0.285) 0.285 6.744 ( 0.000 0.000 0.267) 0.267 6.755 ( 0.000 0.000 0.365) 0.365 6.767 ( -0.000 0.000 -0.317) 0.317 6.788 ( 0.000 0.000 -0.472) 0.472 6.816 ( 0.000 0.000 0.195) 0.195 6.837 ( -0.000 0.000 -0.590) 0.590 6.844 ( 0.000 -0.000 -0.015) 0.015 6.852 ( 0.000 0.000 -0.204) 0.204======================= Grid point 63 (25/40) =======================q-point: ( 0.00 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.773 ( 0.000 0.000 6.958) 6.958 0.789 ( 0.000 0.000 6.661) 6.661 0.793 ( 0.000 0.000 5.616) 5.616 0.856 ( 0.000 0.000 5.230) 5.230 0.948 ( 0.000 0.000 1.857) 1.857 0.993 ( 0.000 0.000 4.102) 4.102 0.996 ( 0.000 0.000 2.109) 2.109 0.996 ( 0.000 0.000 2.828) 2.828 1.076 ( 0.000 0.000 -5.115) 5.115 1.077 ( 0.000 0.000 -3.210) 3.210 1.097 ( 0.000 0.000 -6.226) 6.226 1.130 ( 0.000 0.000 -0.628) 0.628 1.183 ( 0.000 0.000 -1.034) 1.034 1.202 ( 0.000 0.000 -4.909) 4.909 1.245 ( 0.000 0.000 -1.025) 1.025 1.339 ( 0.000 0.000 8.197) 8.197 1.422 ( 0.000 0.000 0.746) 0.746 1.427 ( 0.000 0.000 -3.248) 3.248 1.496 ( 0.000 0.000 1.793) 1.793 1.512 ( 0.000 0.000 -2.379) 2.379 1.523 ( 0.000 0.000 -0.373) 0.373 1.532 ( 0.000 0.000 -0.186) 0.186 1.595 ( 0.000 0.000 -1.968) 1.968 1.618 ( 0.000 0.000 -0.594) 0.594 1.643 ( 0.000 0.000 8.372) 8.372 1.663 ( 0.000 0.000 -0.347) 0.347 1.761 ( 0.000 0.000 2.601) 2.601 1.834 ( 0.000 0.000 0.778) 0.778 1.845 ( 0.000 0.000 -0.254) 0.254 1.864 ( 0.000 0.000 0.582) 0.582 1.893 ( 0.000 0.000 -0.524) 0.524 1.916 ( 0.000 0.000 4.395) 4.395 1.945 ( 0.000 0.000 2.017) 2.017 1.951 ( 0.000 0.000 4.494) 4.494 1.968 ( 0.000 0.000 4.886) 4.886 2.041 ( 0.000 0.000 3.753) 3.753 2.051 ( 0.000 0.000 3.804) 3.804 2.053 ( 0.000 0.000 -1.130) 1.130 2.232 ( 0.000 0.000 -0.857) 0.857 2.235 ( 0.000 0.000 -0.929) 0.929 2.406 ( 0.000 0.000 -6.995) 6.995 2.454 ( 0.000 0.000 -7.560) 7.560 2.567 ( 0.000 0.000 -4.934) 4.934 2.584 ( 0.000 0.000 -6.668) 6.668 2.604 ( 0.000 0.000 -0.638) 0.638 2.607 ( 0.000 0.000 -0.997) 0.997 2.634 ( 0.000 0.000 0.519) 0.519 2.635 ( 0.000 0.000 0.444) 0.444 3.106 ( 0.000 0.000 5.149) 5.149 3.106 ( 0.000 0.000 5.204) 5.204 3.530 ( 0.000 0.000 -5.211) 5.211 3.534 ( 0.000 0.000 -5.241) 5.241 3.565 ( 0.000 0.000 0.814) 0.814 3.567 ( 0.000 0.000 0.618) 0.618 3.608 ( 0.000 0.000 4.057) 4.057 3.615 ( 0.000 0.000 3.828) 3.828 4.191 ( 0.000 0.000 -2.078) 2.078 4.199 ( 0.000 0.000 -2.270) 2.270 4.509 ( 0.000 0.000 -0.040) 0.040 4.509 ( 0.000 0.000 -0.061) 0.061 4.592 ( 0.000 0.000 4.254) 4.254 4.592 ( 0.000 0.000 4.126) 4.126 4.621 ( 0.000 0.000 0.392) 0.392 4.625 ( 0.000 0.000 0.264) 0.264 4.759 ( 0.000 0.000 0.054) 0.054 4.759 ( 0.000 0.000 0.039) 0.039 4.780 ( 0.000 0.000 -2.741) 2.741 4.792 ( 0.000 0.000 -3.059) 3.059 5.016 ( 0.000 0.000 1.277) 1.277 5.016 ( 0.000 0.000 1.276) 1.276 5.081 ( 0.000 0.000 -0.097) 0.097 5.081 ( 0.000 0.000 -0.097) 0.097 5.120 ( 0.000 0.000 0.852) 0.852 5.121 ( 0.000 0.000 0.848) 0.848 5.133 ( 0.000 0.000 -0.094) 0.094 5.134 ( 0.000 0.000 -0.143) 0.143 5.157 ( 0.000 0.000 0.083) 0.083 5.159 ( 0.000 0.000 0.055) 0.055 5.165 ( 0.000 0.000 0.209) 0.209 5.167 ( 0.000 0.000 0.154) 0.154 5.644 ( 0.000 0.000 3.154) 3.154 5.649 ( 0.000 0.000 3.004) 3.004 5.782 ( 0.000 0.000 1.674) 1.674 5.784 ( 0.000 0.000 1.604) 1.604 6.737 ( 0.000 0.000 0.307) 0.307 6.738 ( 0.000 0.000 0.408) 0.408 6.746 ( 0.000 0.000 -0.590) 0.590 6.747 ( 0.000 0.000 -0.690) 0.690 6.787 ( 0.000 0.000 0.210) 0.210 6.789 ( 0.000 0.000 0.011) 0.011 6.802 ( 0.000 0.000 0.116) 0.116 6.804 ( 0.000 0.000 0.339) 0.339 6.824 ( 0.000 0.000 -1.234) 1.234 6.828 ( 0.000 0.000 -1.021) 1.021 6.859 ( 0.000 0.000 0.287) 0.287 6.868 ( 0.000 0.000 -0.116) 0.116======================= Grid point 64 (26/40) =======================q-point: ( 0.17 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.778 ( 0.704 0.000 5.761) 5.804 0.809 ( 2.011 0.000 5.249) 5.621 0.857 ( -0.231 0.000 2.610) 2.620 0.864 ( 3.993 0.000 2.970) 4.976 0.955 ( 2.258 0.000 2.707) 3.525 1.022 ( 1.407 0.000 1.969) 2.420 1.044 ( 1.972 0.000 1.540) 2.502 1.090 ( 5.467 0.000 1.466) 5.660 1.098 ( 2.669 0.000 -0.536) 2.723 1.112 ( 4.196 0.000 -1.901) 4.606 1.152 ( 3.135 0.000 -0.669) 3.205 1.165 ( 4.007 0.000 -3.521) 5.334 1.166 ( 3.356 0.000 0.075) 3.357 1.256 ( 1.192 0.000 -1.642) 2.029 1.262 ( 3.360 0.000 -3.282) 4.697 1.337 ( 0.797 0.000 6.302) 6.352 1.403 ( -1.085 0.000 0.537) 1.211 1.415 ( -0.823 0.000 -2.739) 2.860 1.498 ( 0.123 0.000 0.832) 0.841 1.500 ( 0.012 0.000 0.533) 0.533 1.527 ( 0.238 0.000 -1.115) 1.140 1.543 ( 0.366 0.000 -0.348) 0.505 1.626 ( 0.600 0.000 0.025) 0.601 1.642 ( 3.585 0.000 -1.606) 3.929 1.685 ( 2.119 0.000 0.017) 2.119 1.706 ( 4.332 0.000 6.015) 7.412 1.767 ( 0.289 0.000 2.680) 2.696 1.801 ( -2.540 0.000 1.795) 3.110 1.851 ( 0.131 0.000 2.426) 2.430 1.866 ( 0.527 0.000 0.328) 0.621 1.908 ( 1.797 0.000 -1.074) 2.093 1.912 ( -0.310 0.000 4.525) 4.536 1.950 ( -0.099 0.000 2.644) 2.645 1.962 ( 1.032 0.000 3.279) 3.437 1.974 ( 1.114 0.000 2.541) 2.774 2.043 ( 0.547 0.000 1.263) 1.376 2.054 ( 0.081 0.000 3.380) 3.381 2.063 ( 0.917 0.000 0.882) 1.272 2.202 ( -2.058 0.000 -1.281) 2.424 2.229 ( -1.169 0.000 -0.709) 1.367 2.403 ( -0.132 0.000 -7.044) 7.045 2.452 ( -0.299 0.000 -7.690) 7.696 2.545 ( -1.877 0.000 -5.076) 5.412 2.566 ( -1.632 0.000 -6.357) 6.563 2.622 ( 1.751 0.000 -0.278) 1.773 2.628 ( 1.929 0.000 -0.386) 1.968 2.664 ( 2.436 0.000 0.408) 2.469 2.669 ( 2.775 0.000 0.435) 2.809 3.101 ( -0.173 0.000 4.941) 4.944 3.104 ( -0.036 0.000 4.875) 4.875 3.488 ( -5.601 0.000 2.735) 6.233 3.501 ( -5.777 0.000 2.422) 6.264 3.523 ( -0.541 0.000 -4.757) 4.787 3.529 ( -0.383 0.000 -4.958) 4.973 3.605 ( -0.634 0.000 1.584) 1.707 3.629 ( -0.487 0.000 1.017) 1.127 4.210 ( 1.796 0.000 -1.340) 2.241 4.220 ( 1.955 0.000 -1.644) 2.554 4.473 ( -2.854 0.000 0.910) 2.996 4.482 ( -2.580 0.000 0.371) 2.606 4.602 ( 0.627 0.000 3.009) 3.074 4.605 ( 0.786 0.000 3.178) 3.274 4.616 ( -0.394 0.000 0.473) 0.615 4.621 ( -0.308 0.000 0.302) 0.431 4.763 ( 0.450 0.000 -0.055) 0.453 4.766 ( 0.595 0.000 -0.152) 0.614 4.776 ( -0.253 0.000 -2.541) 2.553 4.790 ( -0.117 0.000 -2.709) 2.712 5.010 ( -0.372 0.000 1.342) 1.393 5.016 ( -0.187 0.000 1.122) 1.137 5.068 ( -1.202 0.000 0.078) 1.204 5.070 ( -1.009 0.000 0.018) 1.009 5.115 ( -0.163 0.000 0.962) 0.975 5.127 ( 0.199 0.000 0.578) 0.612 5.128 ( -0.201 0.000 0.371) 0.422 5.130 ( -0.137 0.000 0.312) 0.341 5.161 ( 0.409 0.000 0.171) 0.443 5.166 ( 0.530 0.000 0.063) 0.534 5.173 ( 0.549 0.000 -0.159) 0.572 5.175 ( 0.528 0.000 -0.201) 0.565 5.649 ( 0.512 0.000 3.043) 3.086 5.653 ( 0.441 0.000 2.913) 2.946 5.769 ( -1.248 0.000 1.784) 2.177 5.771 ( -1.196 0.000 1.675) 2.059 6.729 ( -0.670 0.000 0.285) 0.728 6.732 ( -0.625 0.000 0.163) 0.646 6.732 ( -1.100 0.000 -0.494) 1.206 6.735 ( -1.085 0.000 -0.675) 1.278 6.779 ( -0.658 0.000 0.312) 0.728 6.788 ( -0.283 0.000 -0.047) 0.286 6.788 ( -1.005 0.000 0.222) 1.029 6.799 ( -0.852 0.000 -0.357) 0.923 6.824 ( 0.164 0.000 -0.530) 0.555 6.832 ( 0.300 0.000 -0.839) 0.891 6.850 ( -0.788 0.000 0.292) 0.840 6.859 ( -0.720 0.000 -0.148) 0.735======================= Grid point 65 (27/40) =======================q-point: ( 0.33 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.803 ( 1.592 0.000 2.396) 2.876 0.838 ( 0.588 0.000 1.971) 2.057 0.860 ( 0.797 0.000 0.259) 0.838 0.907 ( 0.122 0.000 -0.352) 0.372 1.013 ( 2.418 0.000 2.178) 3.255 1.060 ( -0.350 0.000 2.142) 2.171 1.064 ( 2.911 0.000 4.716) 5.542 1.101 ( 1.911 0.000 0.166) 1.918 1.166 ( 0.478 0.000 2.406) 2.453 1.177 ( 1.148 0.000 -0.755) 1.374 1.229 ( 2.358 0.000 -1.171) 2.633 1.234 ( 2.010 0.000 -0.144) 2.015 1.280 ( 4.178 0.000 3.974) 5.766 1.291 ( 1.674 0.000 -0.492) 1.745 1.334 ( 2.613 0.000 -1.366) 2.949 1.402 ( -0.594 0.000 -2.816) 2.878 1.411 ( 4.115 0.000 -0.409) 4.136 1.434 ( 5.742 0.000 1.417) 5.914 1.497 ( -0.423 0.000 0.754) 0.864 1.528 ( 3.069 0.000 0.781) 3.167 1.534 ( -1.018 0.000 -1.161) 1.544 1.548 ( 2.578 0.000 -0.546) 2.635 1.628 ( -0.832 0.000 -0.110) 0.839 1.704 ( 2.215 0.000 -0.520) 2.275 1.722 ( -1.797 0.000 5.004) 5.316 1.736 ( 0.122 0.000 -1.902) 1.906 1.776 ( 1.948 0.000 5.772) 6.092 1.785 ( 0.341 0.000 3.932) 3.947 1.858 ( 1.574 0.000 1.357) 2.078 1.887 ( 1.207 0.000 1.313) 1.783 1.910 ( 0.020 0.000 5.296) 5.296 1.950 ( 1.854 0.000 1.506) 2.389 1.955 ( 0.244 0.000 1.542) 1.561 1.994 ( 0.467 0.000 0.736) 0.872 2.001 ( 2.649 0.000 0.549) 2.705 2.049 ( -0.602 0.000 2.047) 2.133 2.067 ( 1.682 0.000 -0.012) 1.682 2.095 ( 2.258 0.000 0.806) 2.397 2.157 ( -2.233 0.000 -1.222) 2.546 2.193 ( -2.151 0.000 -0.546) 2.219 2.410 ( 1.041 0.000 -7.012) 7.089 2.443 ( -0.228 0.000 -7.718) 7.721 2.498 ( -2.573 0.000 -5.625) 6.185 2.520 ( -2.824 0.000 -6.413) 7.007 2.669 ( 2.558 0.000 0.629) 2.634 2.676 ( 2.525 0.000 0.440) 2.563 2.711 ( 1.573 0.000 0.977) 1.851 2.722 ( 1.698 0.000 0.737) 1.851 3.117 ( 2.294 0.000 4.138) 4.732 3.123 ( 2.445 0.000 3.953) 4.648 3.353 ( -7.279 0.000 3.160) 7.935 3.362 ( -7.425 0.000 2.955) 7.991 3.516 ( 0.076 0.000 -3.622) 3.623 3.526 ( 0.370 0.000 -4.001) 4.018 3.574 ( -2.138 0.000 -0.448) 2.185 3.596 ( -2.326 0.000 -1.043) 2.549 4.261 ( 3.026 0.000 -0.084) 3.028 4.273 ( 3.083 0.000 -0.542) 3.131 4.404 ( -3.638 0.000 1.137) 3.811 4.417 ( -3.569 0.000 0.571) 3.614 4.609 ( -0.241 0.000 0.642) 0.686 4.609 ( 0.053 0.000 1.786) 1.787 4.614 ( 0.102 0.000 1.851) 1.854 4.615 ( -0.273 0.000 0.497) 0.567 4.773 ( 0.455 0.000 -0.399) 0.606 4.775 ( 0.138 0.000 -1.766) 1.772 4.780 ( 0.633 0.000 -0.568) 0.851 4.789 ( 0.023 0.000 -1.955) 1.955 5.005 ( -0.018 0.000 1.253) 1.253 5.013 ( 0.017 0.000 0.942) 0.943 5.039 ( -1.506 0.000 0.590) 1.618 5.044 ( -1.354 0.000 0.370) 1.404 5.115 ( 0.158 0.000 0.941) 0.955 5.124 ( -0.200 0.000 0.710) 0.738 5.130 ( 0.139 0.000 0.420) 0.443 5.132 ( 0.115 0.000 0.448) 0.463 5.171 ( 0.510 0.000 0.148) 0.531 5.177 ( 0.486 0.000 0.017) 0.487 5.180 ( 0.133 0.000 -0.275) 0.305 5.184 ( 0.263 0.000 -0.283) 0.387 5.666 ( 1.179 0.000 2.744) 2.986 5.669 ( 1.105 0.000 2.658) 2.879 5.735 ( -1.887 0.000 2.030) 2.771 5.738 ( -1.912 0.000 1.926) 2.714 6.710 ( -0.869 0.000 -0.365) 0.942 6.712 ( -0.912 0.000 -0.522) 1.051 6.713 ( -0.734 0.000 0.062) 0.737 6.716 ( -0.845 0.000 -0.052) 0.847 6.762 ( -0.843 0.000 0.342) 0.910 6.766 ( -1.020 0.000 0.228) 1.045 6.776 ( -0.744 0.000 -0.285) 0.797 6.778 ( -0.975 0.000 -0.474) 1.084 6.828 ( 0.204 0.000 -0.054) 0.211 6.836 ( -0.409 0.000 0.321) 0.520 6.838 ( 0.264 0.000 -0.578) 0.636 6.847 ( -0.411 0.000 -0.205) 0.459======================= Grid point 66 (28/40) =======================q-point: (-0.50 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.832 ( -0.424 0.000 -0.064) 0.429 0.832 ( 0.424 0.000 -0.064) 0.429 0.887 ( -0.766 0.000 -0.560) 0.949 0.887 ( 0.766 0.000 -0.560) 0.949 1.045 ( -0.968 0.000 3.694) 3.819 1.045 ( 0.968 0.000 3.694) 3.819 1.124 ( -0.860 0.000 4.433) 4.516 1.124 ( 0.860 0.000 4.433) 4.516 1.168 ( -1.026 0.000 -0.128) 1.034 1.168 ( 1.026 0.000 -0.128) 1.034 1.253 ( -0.000 0.000 -1.175) 1.175 1.253 ( 0.000 0.000 -1.175) 1.175 1.311 ( -0.004 0.000 2.490) 2.490 1.311 ( 0.004 0.000 2.490) 2.490 1.378 ( -0.506 0.000 -2.297) 2.352 1.378 ( 0.506 0.000 -2.297) 2.352 1.474 ( -1.391 0.000 1.264) 1.879 1.474 ( 1.391 0.000 1.264) 1.879 1.509 ( -1.603 0.000 -1.892) 2.480 1.509 ( 1.603 0.000 -1.892) 2.480 1.586 ( -2.469 0.000 -0.904) 2.629 1.586 ( 2.469 0.000 -0.904) 2.629 1.651 ( -3.194 0.000 2.963) 4.357 1.651 ( 3.194 0.000 2.963) 4.357 1.738 ( -0.670 0.000 0.027) 0.670 1.738 ( 0.670 0.000 0.027) 0.670 1.789 ( -0.001 0.000 5.476) 5.476 1.789 ( 0.001 0.000 5.476) 5.476 1.899 ( -0.458 0.000 4.217) 4.241 1.899 ( 0.458 0.000 4.217) 4.241 1.929 ( -2.284 0.000 0.548) 2.349 1.929 ( 2.284 0.000 0.548) 2.349 1.983 ( -0.308 0.000 0.757) 0.817 1.983 ( 0.308 0.000 0.757) 0.817 2.039 ( -0.156 0.000 0.601) 0.621 2.039 ( 0.156 0.000 0.601) 0.621 2.110 ( -1.782 0.000 -0.508) 1.853 2.110 ( 1.782 0.000 -0.508) 1.853 2.146 ( -2.345 0.000 -0.152) 2.349 2.146 ( 2.345 0.000 -0.152) 2.349 2.448 ( -1.707 0.000 -6.434) 6.657 2.448 ( 1.707 0.000 -6.434) 6.657 2.460 ( -1.862 0.000 -7.048) 7.289 2.460 ( 1.862 0.000 -7.048) 7.289 2.713 ( -1.263 0.000 1.237) 1.768 2.713 ( 1.263 0.000 1.237) 1.768 2.721 ( -1.431 0.000 0.930) 1.707 2.721 ( 1.431 0.000 0.930) 1.707 3.208 ( -6.327 0.000 3.354) 7.162 3.208 ( 6.327 0.000 3.354) 7.162 3.215 ( -6.374 0.000 3.134) 7.103 3.215 ( 6.374 0.000 3.134) 7.103 3.533 ( -1.549 0.000 -2.092) 2.603 3.533 ( 1.549 0.000 -2.092) 2.603 3.550 ( -1.886 0.000 -2.621) 3.229 3.550 ( 1.886 0.000 -2.621) 3.229 4.329 ( -3.594 0.000 0.764) 3.674 4.329 ( 3.594 0.000 0.764) 3.674 4.342 ( -3.600 0.000 0.228) 3.607 4.342 ( 3.600 0.000 0.228) 3.607 4.608 ( -0.031 0.000 1.005) 1.005 4.608 ( 0.031 0.000 1.005) 1.005 4.613 ( -0.020 0.000 0.945) 0.946 4.613 ( 0.020 0.000 0.945) 0.946 4.778 ( -0.016 0.000 -0.940) 0.940 4.778 ( 0.016 0.000 -0.940) 0.940 4.788 ( -0.121 0.000 -1.165) 1.171 4.788 ( 0.121 0.000 -1.165) 1.171 5.013 ( -0.854 0.000 1.005) 1.319 5.013 ( 0.854 0.000 1.005) 1.319 5.021 ( -0.807 0.000 0.707) 1.073 5.021 ( 0.807 0.000 0.707) 1.073 5.119 ( -0.243 0.000 0.849) 0.883 5.119 ( 0.243 0.000 0.849) 0.883 5.132 ( -0.045 0.000 0.418) 0.420 5.132 ( 0.045 0.000 0.418) 0.420 5.179 ( -0.242 0.000 -0.059) 0.249 5.179 ( 0.242 0.000 -0.059) 0.249 5.184 ( -0.142 0.000 -0.134) 0.195 5.184 ( 0.142 0.000 -0.134) 0.195 5.697 ( -1.768 0.000 2.364) 2.952 5.697 ( 1.768 0.000 2.364) 2.952 5.699 ( -1.791 0.000 2.298) 2.913 5.699 ( 1.791 0.000 2.298) 2.913 6.703 ( -0.046 0.000 -0.178) 0.184 6.703 ( 0.046 0.000 -0.178) 0.184 6.704 ( -0.041 0.000 -0.273) 0.276 6.704 ( 0.041 0.000 -0.273) 0.276 6.753 ( -0.013 0.000 0.274) 0.274 6.753 ( 0.013 0.000 0.274) 0.274 6.767 ( -0.001 0.000 -0.436) 0.436 6.767 ( 0.001 0.000 -0.436) 0.436 6.831 ( -0.013 0.000 0.214) 0.214 6.831 ( 0.013 0.000 0.214) 0.214 6.842 ( -0.017 0.000 -0.351) 0.352 6.842 ( 0.017 0.000 -0.351) 0.352======================= Grid point 70 (29/40) =======================q-point: ( 0.00 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.764 ( 0.000 -1.019 6.008) 6.094 0.764 ( 0.000 1.019 6.008) 6.094 0.852 ( 0.000 -1.942 7.388) 7.639 0.852 ( 0.000 1.942 7.388) 7.639 0.938 ( 0.000 -0.707 1.298) 1.478 0.938 ( 0.000 0.707 1.298) 1.478 1.003 ( 0.000 -0.063 2.262) 2.263 1.003 ( 0.000 0.063 2.262) 2.263 1.079 ( 0.000 -0.426 -4.387) 4.407 1.079 ( 0.000 0.426 -4.387) 4.407 1.130 ( 0.000 -1.987 -5.155) 5.525 1.130 ( 0.000 1.987 -5.155) 5.525 1.172 ( 0.000 -0.112 -1.081) 1.086 1.172 ( 0.000 0.112 -1.081) 1.086 1.293 ( 0.000 -2.596 4.133) 4.881 1.293 ( 0.000 2.596 4.133) 4.881 1.446 ( 0.000 -0.837 -0.952) 1.268 1.446 ( 0.000 0.837 -0.952) 1.268 1.512 ( 0.000 -0.505 0.314) 0.595 1.512 ( 0.000 0.505 0.314) 0.595 1.532 ( 0.000 -0.144 -0.300) 0.332 1.532 ( 0.000 0.144 -0.300) 0.332 1.587 ( 0.000 -0.064 -0.802) 0.805 1.587 ( 0.000 0.064 -0.802) 0.805 1.676 ( 0.000 -2.872 -0.176) 2.877 1.676 ( 0.000 2.872 -0.176) 2.877 1.752 ( 0.000 -4.347 5.512) 7.020 1.752 ( 0.000 4.347 5.512) 7.020 1.868 ( 0.000 -0.532 -0.597) 0.800 1.868 ( 0.000 0.532 -0.597) 0.800 1.904 ( 0.000 -0.969 4.457) 4.561 1.904 ( 0.000 0.969 4.457) 4.561 1.943 ( 0.000 -0.097 2.145) 2.147 1.943 ( 0.000 0.097 2.145) 2.147 2.005 ( 0.000 -2.353 1.146) 2.618 2.005 ( 0.000 2.353 1.146) 2.618 2.063 ( 0.000 -0.430 2.962) 2.993 2.063 ( 0.000 0.430 2.962) 2.993 2.233 ( 0.000 -0.034 -0.801) 0.801 2.233 ( 0.000 0.034 -0.801) 0.801 2.430 ( 0.000 -1.535 -7.223) 7.384 2.430 ( 0.000 1.535 -7.223) 7.384 2.575 ( 0.000 -0.547 -5.775) 5.801 2.575 ( 0.000 0.547 -5.775) 5.801 2.606 ( 0.000 -0.080 -0.933) 0.936 2.606 ( 0.000 0.080 -0.933) 0.936 2.635 ( 0.000 -0.024 0.482) 0.482 2.635 ( 0.000 0.024 0.482) 0.482 3.105 ( 0.000 -0.017 5.203) 5.203 3.105 ( 0.000 0.017 5.203) 5.203 3.531 ( 0.000 -0.102 -5.112) 5.113 3.531 ( 0.000 0.102 -5.112) 5.113 3.567 ( 0.000 -0.003 0.601) 0.601 3.567 ( 0.000 0.003 0.601) 0.601 3.612 ( 0.000 -0.076 3.942) 3.942 3.612 ( 0.000 0.076 3.942) 3.942 4.195 ( 0.000 -0.224 -2.174) 2.185 4.195 ( 0.000 0.224 -2.174) 2.185 4.509 ( 0.000 -0.002 -0.050) 0.051 4.509 ( 0.000 0.002 -0.050) 0.051 4.592 ( 0.000 -0.022 4.191) 4.191 4.592 ( 0.000 0.022 4.191) 4.191 4.623 ( 0.000 -0.105 0.329) 0.345 4.623 ( 0.000 0.105 0.329) 0.345 4.759 ( 0.000 -0.005 0.043) 0.043 4.759 ( 0.000 0.005 0.043) 0.043 4.786 ( 0.000 -0.350 -2.893) 2.914 4.786 ( 0.000 0.350 -2.893) 2.914 5.016 ( 0.000 -0.000 1.273) 1.273 5.016 ( 0.000 0.000 1.273) 1.273 5.081 ( 0.000 -0.000 -0.096) 0.096 5.081 ( 0.000 0.000 -0.096) 0.096 5.121 ( 0.000 -0.004 0.849) 0.849 5.121 ( 0.000 0.004 0.849) 0.849 5.133 ( 0.000 -0.013 -0.117) 0.117 5.133 ( 0.000 0.013 -0.117) 0.117 5.158 ( 0.000 -0.022 0.074) 0.077 5.158 ( 0.000 0.022 0.074) 0.077 5.166 ( 0.000 -0.030 0.177) 0.180 5.166 ( 0.000 0.030 0.177) 0.180 5.646 ( 0.000 -0.162 3.084) 3.089 5.646 ( 0.000 0.162 3.084) 3.089 5.783 ( 0.000 -0.040 1.633) 1.633 5.783 ( 0.000 0.040 1.633) 1.633 6.737 ( 0.000 -0.032 0.241) 0.243 6.737 ( 0.000 0.032 0.241) 0.243 6.746 ( 0.000 -0.017 -0.500) 0.500 6.746 ( 0.000 0.017 -0.500) 0.500 6.788 ( 0.000 -0.048 0.103) 0.114 6.788 ( 0.000 0.048 0.103) 0.114 6.803 ( 0.000 -0.045 0.242) 0.246 6.803 ( 0.000 0.045 0.242) 0.246 6.825 ( 0.000 -0.105 -1.095) 1.100 6.825 ( 0.000 0.105 -1.095) 1.100 6.864 ( 0.000 -0.280 0.034) 0.282 6.864 ( 0.000 0.280 0.034) 0.282======================= Grid point 72 (30/40) =======================q-point: ( 0.17 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.781 ( 1.348 -0.000 4.224) 4.434 0.797 ( 1.217 0.000 3.390) 3.601 0.867 ( 1.994 -0.000 6.774) 7.061 0.869 ( 1.672 0.000 5.326) 5.582 0.956 ( 2.304 0.000 1.232) 2.613 0.985 ( 2.168 0.000 0.360) 2.198 1.067 ( 3.753 0.000 0.756) 3.828 1.071 ( 2.680 -0.000 0.941) 2.841 1.113 ( 2.025 0.000 -3.148) 3.743 1.124 ( 1.280 -0.853 -0.343) 1.576 1.124 ( 5.113 0.853 -0.156) 5.186 1.152 ( 5.797 0.000 -1.773) 6.063 1.203 ( 3.729 -0.000 -2.850) 4.693 1.221 ( 2.087 0.000 -2.954) 3.616 1.290 ( 1.127 0.000 3.773) 3.937 1.309 ( 1.654 -0.000 2.673) 3.144 1.437 ( -0.205 0.000 -1.026) 1.046 1.443 ( -0.191 -0.000 -0.206) 0.281 1.490 ( -0.452 0.000 1.711) 1.770 1.510 ( 0.188 0.000 0.787) 0.809 1.540 ( 0.272 0.000 0.494) 0.564 1.560 ( 0.311 -0.000 -2.347) 2.367 1.597 ( 0.725 0.000 -1.606) 1.762 1.633 ( 3.458 0.000 0.363) 3.477 1.685 ( 0.143 -0.000 -0.368) 0.395 1.688 ( 1.229 0.000 0.589) 1.363 1.750 ( 0.906 -0.000 4.187) 4.284 1.786 ( 2.165 0.000 4.658) 5.136 1.872 ( 0.656 -0.033 0.386) 0.762 1.872 ( 0.190 0.033 3.371) 3.376 1.906 ( 0.109 0.000 3.321) 3.322 1.912 ( 0.733 -0.000 3.363) 3.442 1.948 ( 1.432 0.000 0.725) 1.605 1.950 ( -0.343 0.000 2.291) 2.316 1.988 ( 0.182 0.000 1.893) 1.901 2.015 ( 0.301 0.000 0.622) 0.691 2.070 ( 1.056 -0.000 1.017) 1.466 2.075 ( 0.484 0.000 3.131) 3.168 2.202 ( -2.022 0.000 -1.273) 2.390 2.231 ( -1.077 0.000 -0.450) 1.167 2.426 ( -0.338 -0.000 -7.356) 7.364 2.427 ( -0.360 0.000 -7.068) 7.077 2.556 ( -1.693 -0.612 -6.039) 6.302 2.556 ( -1.679 0.612 -5.902) 6.167 2.622 ( 1.715 0.000 -0.265) 1.736 2.628 ( 1.862 0.000 -0.277) 1.883 2.666 ( 2.624 -0.000 0.378) 2.651 2.667 ( 2.631 0.000 0.472) 2.673 3.101 ( -0.162 0.000 4.969) 4.972 3.103 ( -0.033 0.000 4.888) 4.888 3.488 ( -5.585 0.000 2.708) 6.206 3.500 ( -5.726 0.000 2.348) 6.189 3.523 ( -0.613 0.000 -4.627) 4.668 3.528 ( -0.386 0.000 -4.930) 4.945 3.607 ( -0.589 0.000 1.516) 1.626 3.627 ( -0.526 0.000 1.023) 1.150 4.211 ( 1.728 0.000 -1.365) 2.202 4.219 ( 2.024 0.000 -1.617) 2.590 4.473 ( -2.854 0.000 0.911) 2.996 4.482 ( -2.579 0.000 0.371) 2.605 4.602 ( 0.620 0.000 2.856) 2.923 4.604 ( 0.756 0.000 3.304) 3.390 4.617 ( -0.404 0.000 0.473) 0.622 4.621 ( -0.255 0.000 0.329) 0.416 4.763 ( 0.427 0.000 -0.097) 0.438 4.766 ( 0.592 0.000 -0.148) 0.610 4.778 ( -0.356 0.000 -2.574) 2.599 4.789 ( 0.007 0.000 -2.633) 2.633 5.010 ( -0.370 0.000 1.338) 1.388 5.015 ( -0.190 0.000 1.121) 1.137 5.068 ( -1.205 0.000 0.075) 1.207 5.069 ( -1.009 0.000 0.024) 1.009 5.115 ( -0.164 0.000 0.961) 0.975 5.127 ( 0.192 0.000 0.566) 0.597 5.129 ( -0.331 0.000 0.363) 0.492 5.130 ( 0.011 0.000 0.333) 0.333 5.161 ( 0.401 0.000 0.171) 0.436 5.166 ( 0.530 0.000 0.067) 0.534 5.174 ( 0.462 0.000 -0.207) 0.506 5.174 ( 0.616 0.000 -0.156) 0.636 5.651 ( 0.466 -0.000 2.986) 3.022 5.651 ( 0.490 0.000 2.979) 3.019 5.769 ( -1.237 0.000 1.758) 2.150 5.771 ( -1.212 -0.000 1.691) 2.080 6.727 ( -0.925 0.000 -0.163) 0.939 6.727 ( -0.931 0.000 -0.102) 0.936 6.736 ( -0.780 0.000 -0.114) 0.789 6.739 ( -0.804 0.000 -0.245) 0.841 6.780 ( -0.814 0.000 0.189) 0.836 6.780 ( -0.645 -0.000 0.119) 0.656 6.797 ( -0.768 0.000 -0.023) 0.769 6.798 ( -0.394 -0.000 -0.197) 0.440 6.823 ( -0.125 0.000 -0.450) 0.467 6.827 ( 0.184 0.000 -0.775) 0.796 6.854 ( -0.733 -0.000 0.016) 0.734 6.857 ( -0.577 0.000 -0.056) 0.580======================= Grid point 74 (31/40) =======================q-point: ( 0.33 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.807 ( 0.258 0.000 -0.407) 0.482 0.814 ( 1.995 0.000 2.471) 3.176 0.894 ( -0.097 0.000 1.435) 1.438 0.908 ( 1.389 0.000 3.053) 3.354 1.005 ( 2.427 0.000 0.871) 2.578 1.026 ( 1.872 0.000 3.832) 4.265 1.081 ( -0.399 -0.000 0.079) 0.407 1.093 ( 0.935 0.000 1.632) 1.881 1.148 ( 1.364 0.000 0.187) 1.376 1.186 ( 3.322 -0.000 -1.265) 3.554 1.214 ( -0.679 0.000 1.511) 1.657 1.241 ( 2.335 0.000 -1.717) 2.899 1.260 ( 2.215 0.000 0.801) 2.355 1.303 ( 4.020 0.000 -0.492) 4.050 1.374 ( 5.635 0.000 2.570) 6.193 1.399 ( 4.950 -0.000 2.697) 5.637 1.452 ( 2.874 0.000 -0.896) 3.011 1.463 ( 2.577 -0.000 0.122) 2.580 1.493 ( 0.385 0.000 -0.847) 0.931 1.515 ( 0.085 0.000 0.674) 0.680 1.535 ( -0.502 -0.000 0.300) 0.584 1.556 ( -0.262 0.000 -2.015) 2.032 1.600 ( -0.372 0.000 -0.388) 0.538 1.659 ( -1.148 0.000 1.758) 2.100 1.712 ( 2.790 0.000 0.929) 2.941 1.717 ( 1.531 0.000 2.565) 2.987 1.769 ( 0.310 0.000 2.318) 2.338 1.810 ( -0.177 0.000 1.861) 1.869 1.891 ( 1.848 0.000 2.157) 2.840 1.896 ( -0.656 -0.000 4.906) 4.950 1.911 ( 2.438 0.000 -0.374) 2.466 1.926 ( 0.713 -0.000 4.636) 4.691 1.942 ( 0.262 0.000 2.760) 2.772 2.003 ( 2.635 0.000 0.163) 2.640 2.019 ( 0.386 -0.000 1.385) 1.438 2.019 ( 1.711 0.000 0.404) 1.758 2.083 ( 0.459 0.000 1.126) 1.216 2.102 ( 1.979 0.000 0.345) 2.009 2.158 ( -2.171 0.000 -1.211) 2.486 2.195 ( -2.172 0.000 -0.348) 2.200 2.422 ( 0.114 -0.000 -7.060) 7.061 2.423 ( 0.372 0.000 -7.367) 7.377 2.511 ( -2.697 0.000 -6.143) 6.709 2.511 ( -2.541 -0.000 -6.416) 6.901 2.669 ( 2.611 0.000 0.578) 2.674 2.674 ( 2.415 0.000 0.492) 2.464 2.717 ( 1.656 -0.000 0.928) 1.898 2.717 ( 1.647 0.000 0.841) 1.849 3.117 ( 2.310 0.000 4.134) 4.736 3.122 ( 2.448 0.000 3.970) 4.664 3.353 ( -7.280 0.000 3.145) 7.930 3.362 ( -7.424 0.000 2.959) 7.992 3.517 ( 0.134 0.000 -3.599) 3.601 3.525 ( 0.315 0.000 -3.966) 3.978 3.577 ( -2.125 0.000 -0.525) 2.189 3.594 ( -2.342 0.000 -1.020) 2.555 4.261 ( 3.009 0.000 -0.090) 3.010 4.273 ( 3.102 0.000 -0.533) 3.148 4.404 ( -3.637 0.000 1.137) 3.811 4.417 ( -3.568 0.000 0.571) 3.614 4.607 ( -0.140 0.000 1.100) 1.109 4.611 ( -0.048 -0.028 1.246) 1.248 4.611 ( -0.065 0.028 1.454) 1.455 4.616 ( -0.106 0.000 0.972) 0.977 4.772 ( 0.391 0.000 -0.812) 0.901 4.776 ( 0.182 0.000 -1.366) 1.378 4.780 ( 0.613 0.000 -0.574) 0.840 4.789 ( 0.065 0.000 -1.932) 1.933 5.005 ( -0.015 0.000 1.248) 1.248 5.012 ( 0.014 0.000 0.946) 0.946 5.039 ( -1.503 0.000 0.584) 1.613 5.044 ( -1.357 0.000 0.377) 1.408 5.115 ( 0.158 0.000 0.941) 0.954 5.124 ( -0.205 0.000 0.711) 0.740 5.130 ( 0.139 0.000 0.419) 0.441 5.132 ( 0.123 0.000 0.449) 0.466 5.171 ( 0.508 0.000 0.147) 0.529 5.177 ( 0.480 0.000 0.016) 0.480 5.180 ( 0.126 0.000 -0.276) 0.303 5.184 ( 0.276 0.000 -0.279) 0.393 5.667 ( 1.138 0.000 2.714) 2.943 5.668 ( 1.150 0.000 2.693) 2.929 5.736 ( -1.866 0.000 2.000) 2.735 5.737 ( -1.938 -0.000 1.951) 2.750 6.707 ( -0.832 0.000 -0.325) 0.894 6.707 ( -0.826 0.000 -0.273) 0.870 6.718 ( -0.836 0.000 -0.051) 0.837 6.719 ( -0.961 0.000 -0.134) 0.970 6.760 ( -0.916 0.000 0.194) 0.936 6.765 ( -0.666 0.000 0.033) 0.666 6.776 ( -1.098 0.000 -0.064) 1.100 6.785 ( -0.756 0.000 -0.475) 0.893 6.821 ( -0.029 0.000 0.104) 0.108 6.829 ( -0.067 0.000 -0.376) 0.382 6.844 ( -0.143 -0.000 -0.037) 0.147 6.849 ( -0.162 0.000 -0.175) 0.238======================= Grid point 76 (32/40) =======================q-point: (-0.50 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.811 ( 0.000 0.000 -2.050) 2.050 0.849 ( 0.000 0.000 3.905) 3.905 0.876 ( -0.000 0.000 -2.773) 2.773 0.921 ( 0.000 0.000 0.901) 0.901 1.039 ( 0.000 0.000 0.065) 0.065 1.054 ( 0.000 -0.000 7.075) 7.075 1.069 ( -0.000 0.000 1.019) 1.019 1.101 ( -0.000 0.000 3.570) 3.570 1.180 ( 0.000 0.000 4.458) 4.458 1.184 ( -0.000 0.000 -1.599) 1.599 1.221 ( 0.000 0.000 -3.855) 3.855 1.263 ( 0.000 0.000 -1.706) 1.706 1.285 ( 0.000 0.000 3.192) 3.192 1.348 ( 0.000 0.000 0.361) 0.361 1.426 ( 0.000 0.000 3.874) 3.874 1.434 ( 0.000 -0.000 0.132) 0.132 1.483 ( -0.000 0.000 -3.385) 3.385 1.487 ( 0.000 0.000 0.482) 0.482 1.514 ( 0.000 -0.000 -0.818) 0.818 1.535 ( 0.000 0.000 -2.017) 2.017 1.552 ( 0.000 -0.000 2.958) 2.958 1.554 ( -0.000 0.000 -1.580) 1.580 1.587 ( -0.000 0.000 0.769) 0.769 1.635 ( -0.000 0.000 3.699) 3.699 1.750 ( 0.000 -0.000 1.549) 1.549 1.756 ( 0.000 0.000 2.253) 2.253 1.762 ( -0.000 0.000 1.340) 1.340 1.789 ( 0.000 0.000 2.824) 2.824 1.895 ( 0.000 -0.000 3.717) 3.717 1.922 ( 0.000 0.000 1.866) 1.866 1.934 ( -0.000 -0.000 3.614) 3.614 1.941 ( -0.000 0.000 2.246) 2.246 1.946 ( 0.000 -0.000 0.174) 0.174 2.005 ( 0.000 0.000 1.801) 1.801 2.036 ( 0.000 -0.000 0.545) 0.545 2.048 ( 0.000 0.000 0.935) 0.935 2.095 ( 0.000 0.000 -1.059) 1.059 2.125 ( -0.000 0.000 -0.364) 0.364 2.142 ( -0.000 0.000 -0.204) 0.204 2.155 ( 0.000 0.000 -0.100) 0.100 2.433 ( 0.000 0.000 -6.707) 6.707 2.444 ( 0.000 0.000 -7.277) 7.277 2.463 ( -0.000 0.000 -6.343) 6.343 2.472 ( 0.000 0.000 -6.916) 6.916 2.711 ( 0.000 0.000 0.911) 0.911 2.714 ( 0.000 0.000 0.774) 0.774 2.719 ( -0.000 -0.000 1.370) 1.370 2.724 ( -0.000 0.000 1.290) 1.290 3.207 ( 0.000 0.000 3.236) 3.236 3.209 ( -0.000 0.000 3.432) 3.432 3.214 ( 0.000 0.000 3.237) 3.237 3.216 ( -0.000 0.000 3.064) 3.064 3.532 ( -0.000 0.000 -2.090) 2.090 3.537 ( 0.000 0.000 -2.174) 2.174 3.545 ( -0.000 0.000 -2.510) 2.510 3.550 ( 0.000 0.000 -2.652) 2.652 4.329 ( 0.000 0.000 0.824) 0.824 4.330 ( -0.000 0.000 0.701) 0.701 4.342 ( -3.604 0.000 0.230) 3.611 4.342 ( 3.604 0.000 0.231) 3.611 4.606 ( 0.000 0.000 1.042) 1.042 4.610 ( 0.000 0.000 1.056) 1.056 4.610 ( 0.000 0.000 0.905) 0.905 4.615 ( 0.000 0.000 0.893) 0.893 4.777 ( 0.000 0.000 -0.906) 0.906 4.779 ( 0.000 0.000 -0.979) 0.979 4.787 ( -0.000 0.000 -1.105) 1.105 4.790 ( 0.000 0.000 -1.216) 1.216 5.013 ( 0.000 0.000 1.017) 1.017 5.014 ( 0.000 0.000 0.980) 0.980 5.020 ( 0.000 0.000 0.724) 0.724 5.021 ( -0.000 0.000 0.702) 0.702 5.119 ( 0.000 0.000 0.849) 0.849 5.120 ( 0.000 0.000 0.849) 0.849 5.132 ( 0.000 0.000 0.412) 0.412 5.133 ( 0.000 0.000 0.423) 0.423 5.179 ( 0.000 0.000 -0.077) 0.077 5.179 ( -0.000 0.000 -0.041) 0.041 5.183 ( 0.000 0.000 -0.111) 0.111 5.186 ( -0.000 0.000 -0.156) 0.156 5.697 ( 0.000 0.000 2.344) 2.344 5.697 ( -0.000 -0.000 2.310) 2.310 5.698 ( 0.000 0.000 2.357) 2.357 5.699 ( -0.000 0.000 2.314) 2.314 6.698 ( 0.000 0.000 -0.226) 0.226 6.699 ( -0.000 0.000 -0.172) 0.172 6.708 ( -0.000 0.000 -0.243) 0.243 6.708 ( 0.000 0.000 -0.202) 0.202 6.750 ( 0.000 0.000 0.223) 0.223 6.760 ( 0.000 0.000 -0.325) 0.325 6.761 ( -0.000 0.000 0.252) 0.252 6.776 ( 0.000 0.000 -0.539) 0.539 6.821 ( 0.000 -0.000 0.203) 0.203 6.828 ( 0.000 0.000 -0.284) 0.284 6.844 ( 0.000 -0.000 -0.004) 0.004 6.848 ( 0.000 0.000 -0.185) 0.185======================= Grid point 84 (33/40) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.855 ( 0.000 0.000 -0.176) 0.176 0.855 ( 0.000 0.000 0.176) 0.176 0.879 ( 0.000 0.000 -2.276) 2.276 0.879 ( 0.000 0.000 2.276) 2.276 0.993 ( 0.000 0.000 -2.385) 2.385 0.993 ( 0.000 0.000 2.385) 2.385 1.025 ( 0.000 0.000 -0.088) 0.088 1.025 ( 0.000 0.000 0.088) 0.088 1.028 ( 0.000 0.000 -0.073) 0.073 1.028 ( 0.000 0.000 0.073) 0.073 1.074 ( 0.000 0.000 -2.396) 2.396 1.074 ( 0.000 0.000 2.396) 2.396 1.169 ( 0.000 0.000 -0.317) 0.317 1.169 ( 0.000 0.000 0.317) 0.317 1.316 ( 0.000 0.000 -6.270) 6.270 1.316 ( 0.000 0.000 6.270) 6.270 1.434 ( 0.000 0.000 -0.259) 0.259 1.434 ( 0.000 0.000 0.259) 0.259 1.496 ( 0.000 0.000 -0.609) 0.609 1.496 ( 0.000 0.000 0.609) 0.609 1.523 ( 0.000 0.000 -0.724) 0.724 1.523 ( 0.000 0.000 0.724) 0.724 1.615 ( 0.000 0.000 -4.816) 4.816 1.615 ( 0.000 0.000 4.816) 4.816 1.629 ( 0.000 0.000 -1.600) 1.600 1.629 ( 0.000 0.000 1.600) 1.600 1.809 ( 0.000 0.000 -1.834) 1.834 1.809 ( 0.000 0.000 1.834) 1.834 1.853 ( 0.000 0.000 -0.904) 0.904 1.853 ( 0.000 0.000 0.904) 0.904 1.975 ( 0.000 0.000 -0.173) 0.173 1.975 ( 0.000 0.000 0.173) 0.173 2.001 ( 0.000 0.000 -0.244) 0.244 2.001 ( 0.000 0.000 0.244) 0.244 2.067 ( 0.000 0.000 -4.269) 4.269 2.067 ( 0.000 0.000 4.269) 4.269 2.092 ( 0.000 0.000 -2.311) 2.311 2.092 ( 0.000 0.000 2.311) 2.311 2.223 ( 0.000 0.000 -0.180) 0.180 2.223 ( 0.000 0.000 0.180) 0.180 2.318 ( 0.000 0.000 -1.689) 1.689 2.318 ( 0.000 0.000 1.689) 1.689 2.488 ( 0.000 0.000 -0.282) 0.282 2.488 ( 0.000 0.000 0.282) 0.282 2.600 ( 0.000 0.000 -0.058) 0.058 2.600 ( 0.000 0.000 0.058) 0.058 2.640 ( 0.000 0.000 -0.008) 0.008 2.640 ( 0.000 0.000 0.008) 0.008 3.171 ( 0.000 0.000 -0.050) 0.050 3.171 ( 0.000 0.000 0.050) 0.050 3.467 ( 0.000 0.000 -0.131) 0.131 3.467 ( 0.000 0.000 0.131) 0.131 3.573 ( 0.000 0.000 -0.017) 0.017 3.573 ( 0.000 0.000 0.017) 0.017 3.657 ( 0.000 0.000 -0.170) 0.170 3.657 ( 0.000 0.000 0.170) 0.170 4.170 ( 0.000 0.000 -0.233) 0.233 4.170 ( 0.000 0.000 0.233) 0.233 4.508 ( 0.000 0.000 -0.015) 0.015 4.508 ( 0.000 0.000 0.015) 0.015 4.627 ( 0.000 0.000 -0.102) 0.102 4.627 ( 0.000 0.000 0.102) 0.102 4.653 ( 0.000 0.000 -0.109) 0.109 4.653 ( 0.000 0.000 0.109) 0.109 4.738 ( 0.000 0.000 -0.445) 0.445 4.738 ( 0.000 0.000 0.445) 0.445 4.759 ( 0.000 0.000 -0.012) 0.012 4.759 ( 0.000 0.000 0.012) 0.012 5.030 ( 0.000 0.000 -0.007) 0.007 5.030 ( 0.000 0.000 0.007) 0.007 5.080 ( 0.000 0.000 -0.002) 0.002 5.080 ( 0.000 0.000 0.002) 0.002 5.131 ( 0.000 0.000 -0.035) 0.035 5.131 ( 0.000 0.000 0.035) 0.035 5.133 ( 0.000 0.000 -0.020) 0.020 5.133 ( 0.000 0.000 0.020) 0.020 5.158 ( 0.000 0.000 -0.050) 0.050 5.158 ( 0.000 0.000 0.050) 0.050 5.168 ( 0.000 0.000 -0.031) 0.031 5.168 ( 0.000 0.000 0.031) 0.031 5.681 ( 0.000 0.000 -0.144) 0.144 5.681 ( 0.000 0.000 0.144) 0.144 5.801 ( 0.000 0.000 -0.033) 0.033 5.801 ( 0.000 0.000 0.033) 0.033 6.738 ( 0.000 0.000 -0.024) 0.024 6.738 ( 0.000 0.000 0.024) 0.024 6.741 ( 0.000 0.000 -0.069) 0.069 6.741 ( 0.000 0.000 0.069) 0.069 6.789 ( 0.000 0.000 -0.007) 0.007 6.789 ( 0.000 0.000 0.007) 0.007 6.806 ( 0.000 0.000 -0.195) 0.195 6.806 ( 0.000 0.000 0.195) 0.195 6.814 ( 0.000 0.000 -0.252) 0.252 6.814 ( 0.000 0.000 0.252) 0.252 6.865 ( 0.000 0.000 -0.220) 0.220 6.865 ( 0.000 0.000 0.220) 0.220======================= Grid point 86 (34/40) =======================q-point: ( 0.17 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.851 ( -1.691 0.000 -1.584) 2.317 0.851 ( -1.691 0.000 1.584) 2.317 0.876 ( 1.063 0.000 -1.320) 1.694 0.876 ( 1.063 0.000 1.320) 1.694 1.015 ( 2.839 0.000 -2.931) 4.081 1.015 ( 2.839 0.000 2.931) 4.081 1.057 ( 0.843 0.000 -1.472) 1.696 1.057 ( 0.843 0.000 1.472) 1.696 1.114 ( 5.729 0.000 -1.349) 5.886 1.114 ( 5.729 0.000 1.349) 5.886 1.144 ( 7.809 0.000 -1.488) 7.950 1.144 ( 7.809 0.000 1.488) 7.950 1.203 ( 3.473 0.000 -2.145) 4.082 1.203 ( 3.473 0.000 2.145) 4.082 1.311 ( -0.390 0.000 -5.946) 5.959 1.311 ( -0.390 0.000 5.946) 5.959 1.409 ( -1.268 0.000 -0.480) 1.355 1.409 ( -1.268 0.000 0.480) 1.355 1.495 ( 0.018 0.000 -0.917) 0.917 1.495 ( 0.018 0.000 0.917) 0.917 1.524 ( -0.090 0.000 -1.373) 1.376 1.524 ( -0.090 0.000 1.373) 1.376 1.650 ( 1.672 0.000 -1.914) 2.542 1.650 ( 1.672 0.000 1.914) 2.542 1.670 ( 4.232 0.000 -4.008) 5.829 1.670 ( 4.232 0.000 4.008) 5.829 1.805 ( -0.258 0.000 -0.949) 0.983 1.805 ( -0.258 0.000 0.949) 0.983 1.872 ( 1.617 0.000 -1.227) 2.030 1.872 ( 1.617 0.000 1.227) 2.030 1.974 ( -0.062 0.000 -0.629) 0.632 1.974 ( -0.062 0.000 0.629) 0.632 1.995 ( -0.365 0.000 -1.812) 1.849 1.995 ( -0.365 0.000 1.812) 1.849 2.077 ( 0.952 0.000 -3.269) 3.405 2.077 ( 0.952 0.000 3.269) 3.405 2.078 ( -1.180 0.000 -3.330) 3.533 2.078 ( -1.180 0.000 3.330) 3.533 2.208 ( -1.225 0.000 -2.236) 2.549 2.208 ( -1.225 0.000 2.236) 2.549 2.318 ( -0.137 0.000 -1.844) 1.849 2.318 ( -0.137 0.000 1.844) 1.849 2.470 ( -1.707 0.000 -0.283) 1.730 2.470 ( -1.707 0.000 0.283) 1.730 2.624 ( 2.205 0.000 -0.181) 2.212 2.624 ( 2.205 0.000 0.181) 2.212 2.671 ( 2.675 0.000 -0.174) 2.680 2.671 ( 2.675 0.000 0.174) 2.680 3.164 ( -0.501 0.000 -0.082) 0.508 3.164 ( -0.501 0.000 0.082) 0.508 3.466 ( 0.010 0.000 -0.150) 0.151 3.466 ( 0.010 0.000 0.150) 0.151 3.520 ( -4.846 0.000 -0.398) 4.862 3.520 ( -4.846 0.000 0.398) 4.862 3.633 ( -2.199 0.000 -0.697) 2.307 3.633 ( -2.199 0.000 0.697) 2.307 4.198 ( 2.556 0.000 -0.291) 2.573 4.198 ( 2.556 0.000 0.291) 2.573 4.483 ( -2.383 0.000 -0.191) 2.391 4.483 ( -2.383 0.000 0.191) 2.391 4.623 ( -0.287 0.000 -0.150) 0.324 4.623 ( -0.287 0.000 0.150) 0.324 4.649 ( -0.417 0.000 -0.329) 0.531 4.649 ( -0.417 0.000 0.329) 0.531 4.743 ( 0.498 0.000 -0.618) 0.794 4.743 ( 0.498 0.000 0.618) 0.794 4.763 ( 0.371 0.000 -0.087) 0.381 4.763 ( 0.371 0.000 0.087) 0.381 5.026 ( -0.332 0.000 -0.129) 0.356 5.026 ( -0.332 0.000 0.129) 0.356 5.070 ( -0.917 0.000 -0.022) 0.917 5.070 ( -0.917 0.000 0.022) 0.917 5.129 ( -0.051 0.000 -0.355) 0.358 5.129 ( -0.051 0.000 0.355) 0.358 5.134 ( 0.074 0.000 -0.062) 0.096 5.134 ( 0.074 0.000 0.062) 0.096 5.165 ( 0.503 0.000 -0.188) 0.537 5.165 ( 0.503 0.000 0.188) 0.537 5.172 ( 0.327 0.000 -0.049) 0.331 5.172 ( 0.327 0.000 0.049) 0.331 5.684 ( 0.375 0.000 -0.121) 0.394 5.684 ( 0.375 0.000 0.121) 0.394 5.789 ( -1.124 0.000 -0.064) 1.126 5.789 ( -1.124 0.000 0.064) 1.126 6.726 ( -1.017 0.000 -0.050) 1.018 6.726 ( -1.017 0.000 0.050) 1.018 6.733 ( -0.750 0.000 -0.106) 0.758 6.733 ( -0.750 0.000 0.106) 0.758 6.785 ( -0.494 0.000 -0.226) 0.543 6.785 ( -0.494 0.000 0.226) 0.543 6.793 ( -1.013 0.000 -0.257) 1.045 6.793 ( -1.013 0.000 0.257) 1.045 6.821 ( 0.445 0.000 -0.206) 0.490 6.821 ( 0.445 0.000 0.206) 0.490 6.855 ( -0.758 0.000 -0.241) 0.796 6.855 ( -0.758 0.000 0.241) 0.796======================= Grid point 88 (35/40) =======================q-point: ( 0.33 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.833 ( 0.006 0.000 -1.474) 1.474 0.833 ( 0.006 0.000 1.474) 1.474 0.873 ( -1.120 0.000 -1.824) 2.141 0.873 ( -1.120 0.000 1.824) 2.141 1.085 ( 3.390 0.000 -3.358) 4.771 1.085 ( 3.390 0.000 3.358) 4.771 1.099 ( 2.669 0.000 -0.994) 2.848 1.099 ( 2.669 0.000 0.994) 2.848 1.209 ( 2.841 0.000 -2.220) 3.605 1.209 ( 2.841 0.000 2.220) 3.605 1.219 ( 1.366 0.000 -2.925) 3.228 1.219 ( 1.366 0.000 2.925) 3.228 1.307 ( 0.125 0.000 -4.809) 4.811 1.307 ( 0.125 0.000 4.809) 4.811 1.313 ( 1.911 0.000 -2.373) 3.047 1.313 ( 1.911 0.000 2.373) 3.047 1.438 ( 4.800 0.000 -2.001) 5.200 1.438 ( 4.800 0.000 2.001) 5.200 1.516 ( 2.810 0.000 -1.013) 2.987 1.516 ( 2.810 0.000 1.013) 2.987 1.517 ( -0.517 0.000 -1.409) 1.500 1.517 ( -0.517 0.000 1.409) 1.500 1.662 ( -1.221 0.000 -3.213) 3.437 1.662 ( -1.221 0.000 3.213) 3.437 1.757 ( 4.090 0.000 -3.952) 5.687 1.757 ( 4.090 0.000 3.952) 5.687 1.810 ( 0.844 0.000 -2.357) 2.503 1.810 ( 0.844 0.000 2.357) 2.503 1.900 ( 0.883 0.000 -0.571) 1.052 1.900 ( 0.883 0.000 0.571) 1.052 1.973 ( -0.314 0.000 -1.329) 1.365 1.973 ( -0.314 0.000 1.329) 1.365 2.001 ( 1.149 0.000 -2.188) 2.471 2.001 ( 1.149 0.000 2.188) 2.471 2.049 ( -1.540 0.000 -3.483) 3.808 2.049 ( -1.540 0.000 3.483) 3.808 2.106 ( 1.813 0.000 -1.665) 2.461 2.106 ( 1.813 0.000 1.665) 2.461 2.179 ( -1.533 0.000 -2.380) 2.831 2.179 ( -1.533 0.000 2.380) 2.831 2.319 ( 0.676 0.000 -1.150) 1.334 2.319 ( 0.676 0.000 1.150) 1.334 2.422 ( -2.923 0.000 -0.541) 2.972 2.422 ( -2.923 0.000 0.541) 2.972 2.680 ( 2.913 0.000 -0.202) 2.920 2.680 ( 2.913 0.000 0.202) 2.920 2.726 ( 1.924 0.000 -0.305) 1.948 2.726 ( 1.924 0.000 0.305) 1.948 3.169 ( 1.690 0.000 -0.168) 1.698 3.169 ( 1.690 0.000 0.168) 1.698 3.392 ( -7.193 0.000 -0.317) 7.200 3.392 ( -7.193 0.000 0.317) 7.200 3.475 ( 1.022 0.000 -0.275) 1.059 3.475 ( 1.022 0.000 0.275) 1.059 3.575 ( -3.251 0.000 -0.689) 3.323 3.575 ( -3.251 0.000 0.689) 3.323 4.263 ( 3.620 0.000 -0.326) 3.635 4.263 ( 3.620 0.000 0.326) 3.635 4.419 ( -3.637 0.000 -0.297) 3.649 4.419 ( -3.637 0.000 0.297) 3.649 4.618 ( -0.103 0.000 -0.176) 0.204 4.618 ( -0.103 0.000 0.176) 0.204 4.636 ( -0.779 0.000 -0.266) 0.823 4.636 ( -0.779 0.000 0.266) 0.823 4.757 ( 0.825 0.000 -0.531) 0.981 4.757 ( 0.825 0.000 0.531) 0.981 4.771 ( 0.280 0.000 -0.186) 0.336 4.771 ( 0.280 0.000 0.186) 0.336 5.021 ( -0.099 0.000 -0.181) 0.206 5.021 ( -0.099 0.000 0.181) 0.206 5.047 ( -1.208 0.000 -0.125) 1.215 5.047 ( -1.208 0.000 0.125) 1.215 5.130 ( 0.128 0.000 -0.423) 0.442 5.130 ( 0.128 0.000 0.423) 0.442 5.135 ( 0.005 0.000 -0.227) 0.227 5.135 ( 0.005 0.000 0.227) 0.227 5.175 ( 0.425 0.000 -0.202) 0.471 5.175 ( 0.425 0.000 0.202) 0.471 5.178 ( 0.238 0.000 -0.133) 0.273 5.178 ( 0.238 0.000 0.133) 0.273 5.698 ( 0.962 0.000 -0.071) 0.965 5.698 ( 0.962 0.000 0.071) 0.965 5.759 ( -1.726 0.000 -0.073) 1.728 5.759 ( -1.726 0.000 0.073) 1.728 6.706 ( -0.766 0.000 -0.039) 0.767 6.706 ( -0.766 0.000 0.039) 0.767 6.715 ( -0.902 0.000 -0.065) 0.905 6.715 ( -0.902 0.000 0.065) 0.905 6.769 ( -0.881 0.000 -0.339) 0.944 6.769 ( -0.881 0.000 0.339) 0.944 6.770 ( -0.979 0.000 -0.269) 1.016 6.770 ( -0.979 0.000 0.269) 1.016 6.830 ( 0.372 0.000 -0.218) 0.431 6.830 ( 0.372 0.000 0.218) 0.431 6.842 ( -0.439 0.000 -0.245) 0.502 6.842 ( -0.439 0.000 0.245) 0.502======================= Grid point 90 (36/40) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.847 ( -0.221 0.000 -1.790) 1.804 0.847 ( -0.221 0.000 1.790) 1.804 0.847 ( 0.221 0.000 -1.790) 1.804 0.847 ( 0.221 0.000 1.790) 1.804 1.129 ( -0.035 0.000 -3.445) 3.445 1.129 ( 0.035 0.000 -3.445) 3.445 1.129 ( -0.035 0.000 3.445) 3.445 1.129 ( 0.035 0.000 3.445) 3.445 1.231 ( -0.000 0.000 -4.040) 4.040 1.231 ( 0.000 0.000 -4.040) 4.040 1.231 ( -0.000 0.000 4.040) 4.040 1.231 ( 0.000 0.000 4.040) 4.040 1.315 ( -0.082 0.000 -2.865) 2.867 1.315 ( 0.082 0.000 -2.865) 2.867 1.315 ( -0.082 0.000 2.865) 2.867 1.315 ( 0.082 0.000 2.865) 2.867 1.500 ( -1.163 0.000 -0.270) 1.194 1.500 ( -1.163 0.000 0.270) 1.194 1.500 ( 1.163 0.000 -0.270) 1.194 1.500 ( 1.163 0.000 0.270) 1.194 1.604 ( -3.267 0.000 -3.436) 4.742 1.604 ( 3.267 0.000 -3.436) 4.742 1.604 ( -3.267 0.000 3.436) 4.742 1.604 ( 3.267 0.000 3.436) 4.742 1.818 ( -0.684 0.000 -4.070) 4.127 1.818 ( 0.684 0.000 -4.070) 4.127 1.818 ( -0.684 0.000 4.070) 4.127 1.818 ( 0.684 0.000 4.070) 4.127 1.934 ( -1.278 0.000 -1.725) 2.147 1.934 ( -1.278 0.000 1.725) 2.147 1.934 ( 1.278 0.000 -1.725) 2.147 1.934 ( 1.278 0.000 1.725) 2.147 2.026 ( -0.380 0.000 -2.653) 2.680 2.026 ( 0.380 0.000 -2.653) 2.680 2.026 ( -0.380 0.000 2.653) 2.680 2.026 ( 0.380 0.000 2.653) 2.680 2.145 ( -1.472 0.000 -1.723) 2.266 2.145 ( 1.472 0.000 -1.723) 2.266 2.145 ( -1.472 0.000 1.723) 2.266 2.145 ( 1.472 0.000 1.723) 2.266 2.358 ( -2.424 0.000 -0.298) 2.442 2.358 ( -2.424 0.000 0.298) 2.442 2.358 ( 2.424 0.000 -0.298) 2.442 2.358 ( 2.424 0.000 0.298) 2.442 2.729 ( -1.270 0.000 -0.234) 1.291 2.729 ( -1.270 0.000 0.234) 1.291 2.729 ( 1.270 0.000 -0.234) 1.291 2.729 ( 1.270 0.000 0.234) 1.291 3.250 ( -6.050 0.000 -0.233) 6.055 3.250 ( -6.050 0.000 0.233) 6.055 3.250 ( 6.050 0.000 -0.233) 6.055 3.250 ( 6.050 0.000 0.233) 6.055 3.512 ( -2.607 0.000 -0.490) 2.653 3.512 ( -2.607 0.000 0.490) 2.653 3.512 ( 2.607 0.000 -0.490) 2.653 3.512 ( 2.607 0.000 0.490) 2.653 4.341 ( -3.885 0.000 -0.325) 3.899 4.341 ( -3.885 0.000 0.325) 3.899 4.341 ( 3.885 0.000 -0.325) 3.899 4.341 ( 3.885 0.000 0.325) 3.899 4.622 ( -0.449 0.000 -0.185) 0.486 4.622 ( 0.449 0.000 -0.185) 0.486 4.622 ( -0.449 0.000 0.185) 0.486 4.622 ( 0.449 0.000 0.185) 0.486 4.771 ( -0.369 0.000 -0.332) 0.496 4.771 ( 0.369 0.000 -0.332) 0.496 4.771 ( -0.369 0.000 0.332) 0.496 4.771 ( 0.369 0.000 0.332) 0.496 5.026 ( -0.676 0.000 -0.176) 0.699 5.026 ( -0.676 0.000 0.176) 0.699 5.026 ( 0.676 0.000 -0.176) 0.699 5.026 ( 0.676 0.000 0.176) 0.699 5.133 ( -0.139 0.000 -0.369) 0.394 5.133 ( 0.139 0.000 -0.369) 0.394 5.133 ( -0.139 0.000 0.369) 0.394 5.133 ( 0.139 0.000 0.369) 0.394 5.180 ( -0.066 0.000 -0.189) 0.200 5.180 ( 0.066 0.000 -0.189) 0.200 5.180 ( -0.066 0.000 0.189) 0.200 5.180 ( 0.066 0.000 0.189) 0.200 5.724 ( -1.573 0.000 -0.058) 1.574 5.724 ( -1.573 0.000 0.058) 1.574 5.724 ( 1.573 0.000 -0.058) 1.574 5.724 ( 1.573 0.000 0.058) 1.574 6.701 ( -0.145 0.000 -0.030) 0.148 6.701 ( -0.145 0.000 0.030) 0.148 6.701 ( 0.145 0.000 -0.030) 0.148 6.701 ( 0.145 0.000 0.030) 0.148 6.759 ( -0.001 0.000 -0.315) 0.315 6.759 ( 0.001 0.000 -0.315) 0.315 6.759 ( -0.001 0.000 0.315) 0.315 6.759 ( 0.001 0.000 0.315) 0.315 6.836 ( -0.047 0.000 -0.229) 0.234 6.836 ( -0.047 0.000 0.229) 0.234 6.836 ( 0.047 0.000 -0.229) 0.234 6.836 ( 0.047 0.000 0.229) 0.234======================= Grid point 98 (37/40) =======================q-point: ( 0.00 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.830 ( 0.000 0.000 0.000) 0.000 0.830 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 -0.000 0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 0.960 ( 0.000 0.000 0.000) 0.000 0.960 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 -0.000) 0.000 1.019 ( 0.000 0.000 -0.000) 0.000 1.027 ( 0.000 -0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.065 ( 0.000 0.000 0.000) 0.000 1.065 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 -0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 -0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 -0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.738 ( 0.000 0.000 0.000) 0.000 4.738 ( 0.000 0.000 0.000) 0.000 4.759 ( 0.000 0.000 0.000) 0.000 4.759 ( 0.000 0.000 0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.130 ( 0.000 0.000 0.000) 0.000 5.130 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 5.681 ( 0.000 0.000 0.000) 0.000 5.681 ( 0.000 0.000 0.000) 0.000 5.801 ( 0.000 0.000 0.000) 0.000 5.801 ( 0.000 0.000 0.000) 0.000 6.736 ( 0.000 0.000 0.000) 0.000 6.736 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 6.790 ( 0.000 0.000 0.000) 0.000 6.790 ( 0.000 0.000 0.000) 0.000 6.806 ( 0.000 0.000 0.000) 0.000 6.806 ( 0.000 0.000 0.000) 0.000 6.813 ( 0.000 0.000 0.000) 0.000 6.813 ( 0.000 0.000 0.000) 0.000 6.865 ( 0.000 0.000 0.000) 0.000 6.865 ( 0.000 0.000 0.000) 0.000======================= Grid point 102 (38/40) =======================q-point: ( 0.17 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.825 ( -0.918 0.000 -0.415) 1.008 0.825 ( -0.918 0.000 0.415) 1.008 0.919 ( 0.296 0.000 -0.420) 0.513 0.919 ( 0.296 0.000 0.420) 0.513 0.998 ( 2.492 0.000 -1.075) 2.714 0.998 ( 2.492 0.000 1.075) 2.714 1.047 ( 1.794 0.000 -0.372) 1.833 1.047 ( 1.794 0.000 0.372) 1.833 1.112 ( 5.531 0.000 -1.691) 5.783 1.112 ( 5.531 0.000 1.691) 5.783 1.150 ( 6.912 0.000 -0.902) 6.971 1.150 ( 6.912 0.000 0.902) 6.971 1.180 ( 3.368 0.000 -1.104) 3.545 1.180 ( 3.368 0.000 1.104) 3.545 1.340 ( -1.506 0.000 -0.065) 1.508 1.340 ( -1.506 0.000 0.065) 1.508 1.428 ( 0.635 0.000 -0.428) 0.765 1.428 ( 0.635 0.000 0.428) 0.765 1.514 ( 0.426 0.000 -0.856) 0.956 1.514 ( 0.426 0.000 0.856) 0.956 1.525 ( -0.170 0.000 -1.131) 1.144 1.525 ( -0.170 -0.000 1.131) 1.144 1.604 ( 3.203 0.000 -1.692) 3.623 1.604 ( 3.203 0.000 1.692) 3.623 1.670 ( 1.145 0.000 -0.323) 1.190 1.670 ( 1.145 0.000 0.323) 1.190 1.804 ( 0.711 0.000 -1.421) 1.589 1.804 ( 0.711 0.000 1.421) 1.589 1.886 ( 1.614 0.000 -0.511) 1.693 1.886 ( 1.614 0.000 0.511) 1.693 1.961 ( -0.449 0.000 -0.153) 0.474 1.961 ( -0.449 0.000 0.153) 0.474 2.004 ( 0.198 0.000 -0.288) 0.350 2.004 ( 0.198 0.000 0.288) 0.350 2.058 ( 0.042 0.000 -2.095) 2.096 2.058 ( 0.042 0.000 2.095) 2.096 2.093 ( -0.347 0.000 -0.337) 0.484 2.093 ( -0.347 0.000 0.337) 0.484 2.211 ( -1.192 0.000 -2.415) 2.693 2.211 ( -1.192 0.000 2.415) 2.693 2.319 ( -0.180 0.000 -0.642) 0.666 2.319 ( -0.180 0.000 0.642) 0.666 2.466 ( -1.640 0.000 -0.117) 1.645 2.466 ( -1.640 0.000 0.117) 1.645 2.625 ( 2.087 0.000 -0.176) 2.095 2.625 ( 2.087 0.000 0.176) 2.095 2.672 ( 2.710 0.000 -0.033) 2.710 2.672 ( 2.710 0.000 0.033) 2.710 3.164 ( -0.500 0.000 -0.066) 0.504 3.164 ( -0.500 0.000 0.066) 0.504 3.466 ( -0.012 0.000 -0.122) 0.123 3.466 ( -0.012 0.000 0.122) 0.123 3.521 ( -4.824 0.000 -0.384) 4.839 3.521 ( -4.824 0.000 0.384) 4.839 3.633 ( -2.198 0.000 -0.588) 2.276 3.633 ( -2.198 0.000 0.588) 2.276 4.198 ( 2.556 0.000 -0.230) 2.567 4.198 ( 2.556 0.000 0.230) 2.567 4.483 ( -2.383 0.000 -0.188) 2.390 4.483 ( -2.383 0.000 0.188) 2.390 4.623 ( -0.286 0.000 -0.127) 0.313 4.623 ( -0.286 0.000 0.127) 0.313 4.649 ( -0.420 0.000 -0.329) 0.534 4.649 ( -0.420 0.000 0.329) 0.534 4.743 ( 0.500 0.000 -0.551) 0.744 4.743 ( 0.500 0.000 0.551) 0.744 4.764 ( 0.371 0.000 -0.081) 0.379 4.764 ( 0.371 0.000 0.081) 0.379 5.026 ( -0.331 0.000 -0.127) 0.354 5.026 ( -0.331 0.000 0.127) 0.354 5.070 ( -0.918 0.000 -0.018) 0.919 5.070 ( -0.918 0.000 0.018) 0.919 5.129 ( -0.048 0.000 -0.346) 0.350 5.129 ( -0.048 0.000 0.346) 0.350 5.134 ( 0.075 0.000 -0.004) 0.076 5.134 ( 0.075 0.000 0.004) 0.076 5.165 ( 0.496 0.000 -0.179) 0.527 5.165 ( 0.496 0.000 0.179) 0.527 5.172 ( 0.331 0.000 -0.014) 0.331 5.172 ( 0.331 0.000 0.014) 0.331 5.684 ( 0.376 0.000 -0.010) 0.376 5.684 ( 0.376 0.000 0.010) 0.376 5.789 ( -1.126 0.000 -0.037) 1.126 5.789 ( -1.126 0.000 0.037) 1.126 6.723 ( -1.036 0.000 -0.026) 1.036 6.723 ( -1.036 0.000 0.026) 1.036 6.737 ( -0.693 0.000 -0.079) 0.697 6.737 ( -0.693 0.000 0.079) 0.697 6.782 ( -0.751 0.000 -0.012) 0.751 6.782 ( -0.751 0.000 0.012) 0.751 6.797 ( -0.756 0.000 -0.020) 0.757 6.797 ( -0.756 0.000 0.020) 0.757 6.819 ( 0.347 -0.000 -0.078) 0.356 6.819 ( 0.347 0.000 0.078) 0.356 6.856 ( -0.697 0.000 -0.092) 0.704 6.856 ( -0.697 0.000 0.092) 0.704======================= Grid point 106 (39/40) =======================q-point: ( 0.33 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.809 ( -0.383 0.000 -1.051) 1.119 0.809 ( -0.383 0.000 1.051) 1.119 0.920 ( -0.526 0.000 -0.884) 1.029 0.920 ( -0.526 0.000 0.884) 1.029 1.044 ( 2.085 0.000 -1.955) 2.858 1.044 ( 2.085 0.000 1.955) 2.858 1.105 ( 3.203 0.000 -0.155) 3.206 1.105 ( 3.203 0.000 0.155) 3.206 1.165 ( 0.757 0.000 -1.106) 1.340 1.165 ( 0.757 0.000 1.106) 1.340 1.244 ( 4.268 0.000 -3.558) 5.556 1.244 ( 4.268 0.000 3.558) 5.556 1.304 ( 0.437 0.000 -0.519) 0.679 1.304 ( 0.437 -0.000 0.519) 0.679 1.346 ( 3.582 0.000 -0.898) 3.693 1.346 ( 3.582 0.000 0.898) 3.693 1.456 ( 2.087 0.000 -0.154) 2.092 1.456 ( 2.087 0.000 0.154) 2.092 1.513 ( -0.072 0.000 -0.411) 0.417 1.513 ( -0.072 0.000 0.411) 0.417 1.542 ( 2.316 -0.000 -0.578) 2.387 1.542 ( 2.316 0.000 0.578) 2.387 1.641 ( 0.510 -0.000 -3.167) 3.208 1.641 ( 0.510 0.000 3.167) 3.208 1.721 ( 3.237 0.000 -1.039) 3.400 1.721 ( 3.237 0.000 1.039) 3.400 1.815 ( -0.526 -0.000 -1.490) 1.580 1.815 ( -0.526 0.000 1.490) 1.580 1.895 ( 0.533 0.000 -0.396) 0.664 1.895 ( 0.533 0.000 0.396) 0.664 1.985 ( 1.679 0.000 -1.360) 2.160 1.985 ( 1.679 0.000 1.360) 2.160 2.009 ( 0.255 0.000 -0.641) 0.690 2.009 ( 0.255 0.000 0.641) 0.690 2.048 ( -0.735 0.000 -3.563) 3.639 2.048 ( -0.735 0.000 3.563) 3.639 2.108 ( 1.585 0.000 -1.836) 2.425 2.108 ( 1.585 -0.000 1.836) 2.425 2.181 ( -1.675 0.000 -2.339) 2.877 2.181 ( -1.675 0.000 2.339) 2.877 2.318 ( 0.408 0.000 -0.420) 0.585 2.318 ( 0.408 0.000 0.420) 0.585 2.420 ( -2.776 0.000 -0.073) 2.777 2.420 ( -2.776 0.000 0.073) 2.777 2.679 ( 2.843 0.000 -0.139) 2.846 2.679 ( 2.843 0.000 0.139) 2.846 2.727 ( 1.959 0.000 -0.023) 1.959 2.727 ( 1.959 0.000 0.023) 1.959 3.169 ( 1.693 0.000 -0.154) 1.701 3.169 ( 1.693 0.000 0.154) 1.701 3.392 ( -7.178 0.000 -0.302) 7.184 3.392 ( -7.178 0.000 0.302) 7.184 3.475 ( 1.004 0.000 -0.222) 1.029 3.475 ( 1.004 0.000 0.222) 1.029 3.575 ( -3.249 0.000 -0.529) 3.292 3.575 ( -3.249 0.000 0.529) 3.292 4.264 ( 3.620 0.000 -0.312) 3.634 4.264 ( 3.620 0.000 0.312) 3.634 4.419 ( -3.636 0.000 -0.296) 3.648 4.419 ( -3.636 0.000 0.296) 3.648 4.618 ( -0.108 0.000 -0.171) 0.202 4.618 ( -0.108 0.000 0.171) 0.202 4.636 ( -0.776 0.000 -0.253) 0.816 4.636 ( -0.776 0.000 0.253) 0.816 4.757 ( 0.826 0.000 -0.527) 0.980 4.757 ( 0.826 0.000 0.527) 0.980 4.771 ( 0.280 0.000 -0.182) 0.334 4.771 ( 0.280 0.000 0.182) 0.334 5.021 ( -0.099 0.000 -0.175) 0.201 5.021 ( -0.099 0.000 0.175) 0.201 5.047 ( -1.209 0.000 -0.120) 1.215 5.047 ( -1.209 0.000 0.120) 1.215 5.130 ( 0.128 0.000 -0.420) 0.439 5.130 ( 0.128 0.000 0.420) 0.439 5.135 ( 0.006 0.000 -0.226) 0.226 5.135 ( 0.006 0.000 0.226) 0.226 5.175 ( 0.418 0.000 -0.192) 0.460 5.175 ( 0.418 0.000 0.192) 0.460 5.179 ( 0.244 0.000 -0.140) 0.281 5.179 ( 0.244 0.000 0.140) 0.281 5.698 ( 0.963 0.000 -0.023) 0.963 5.698 ( 0.963 0.000 0.023) 0.963 5.759 ( -1.728 0.000 -0.019) 1.728 5.759 ( -1.728 0.000 0.019) 1.728 6.703 ( -0.752 0.000 -0.030) 0.753 6.703 ( -0.752 0.000 0.030) 0.753 6.718 ( -0.976 0.000 -0.018) 0.976 6.718 ( -0.976 0.000 0.018) 0.976 6.764 ( -0.832 0.000 -0.139) 0.843 6.764 ( -0.832 0.000 0.139) 0.843 6.778 ( -0.939 0.000 -0.195) 0.959 6.778 ( -0.939 0.000 0.195) 0.959 6.824 ( 0.088 0.000 -0.141) 0.166 6.824 ( 0.088 0.000 0.141) 0.166 6.846 ( -0.184 0.000 -0.135) 0.228 6.846 ( -0.184 0.000 0.135) 0.228======================= Grid point 110 (40/40) =======================q-point: (-0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.67e-09 3.67e-09 3.67e-09 3.67e-09 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.806 ( 0.000 0.000 -2.123) 2.123 0.806 ( 0.000 0.000 2.123) 2.123 0.911 ( 0.000 -0.000 -1.834) 1.834 0.911 ( 0.000 0.000 1.834) 1.834 1.068 ( 0.000 0.000 -1.629) 1.629 1.068 ( 0.000 0.000 1.629) 1.629 1.152 ( 0.000 0.000 -0.189) 0.189 1.152 ( 0.000 0.000 0.189) 0.189 1.164 ( 0.000 0.000 -0.486) 0.486 1.164 ( -0.000 0.000 0.486) 0.486 1.278 ( 0.000 0.000 -1.768) 1.768 1.278 ( 0.000 0.000 1.768) 1.768 1.332 ( -0.000 0.000 -1.667) 1.667 1.332 ( 0.000 0.000 1.667) 1.667 1.351 ( -0.000 -0.000 -2.376) 2.376 1.351 ( 0.000 -0.000 2.376) 2.376 1.489 ( 0.000 0.000 -1.006) 1.006 1.489 ( 0.000 0.000 1.006) 1.006 1.506 ( 0.000 0.000 -1.839) 1.839 1.506 ( -0.000 0.000 1.839) 1.839 1.587 ( 0.000 0.000 -2.619) 2.619 1.587 ( -0.000 0.000 2.619) 2.619 1.643 ( 0.000 0.000 -3.537) 3.537 1.643 ( 0.000 0.000 3.537) 3.537 1.781 ( -0.000 -0.000 -0.598) 0.598 1.781 ( -0.000 0.000 0.598) 0.598 1.783 ( 0.000 0.000 -1.795) 1.795 1.783 ( 0.000 0.000 1.795) 1.795 1.915 ( 0.000 0.000 -0.625) 0.625 1.915 ( -0.000 0.000 0.625) 0.625 1.989 ( 0.000 0.000 -0.085) 0.085 1.989 ( 0.000 0.000 0.085) 0.085 2.011 ( 0.000 0.000 -2.442) 2.442 2.011 ( 0.000 0.000 2.442) 2.442 2.048 ( -0.000 0.000 -1.235) 1.235 2.048 ( 0.000 0.000 1.235) 1.235 2.133 ( -0.000 0.000 -2.725) 2.725 2.133 ( 0.000 0.000 2.725) 2.725 2.156 ( 0.000 0.000 -1.182) 1.182 2.156 ( -0.000 0.000 1.182) 1.182 2.338 ( 0.000 0.000 -0.045) 0.045 2.338 ( 0.000 0.000 0.045) 0.045 2.372 ( 0.000 0.000 -0.184) 0.184 2.372 ( 0.000 0.000 0.184) 0.184 2.721 ( 0.000 0.000 -0.071) 0.071 2.721 ( 0.000 0.000 0.071) 0.071 2.737 ( 0.000 0.000 -0.156) 0.156 2.737 ( 0.000 0.000 0.156) 0.156 3.249 ( -0.000 0.000 -0.303) 0.303 3.249 ( 0.000 0.000 0.303) 0.303 3.251 ( 0.000 0.000 -0.147) 0.147 3.251 ( -0.000 0.000 0.147) 0.147 3.512 ( -0.000 0.000 -0.522) 0.522 3.512 ( -0.000 0.000 0.522) 0.522 3.513 ( 0.000 0.000 -0.192) 0.192 3.513 ( 0.000 0.000 0.192) 0.192 4.341 ( 0.000 0.000 -0.309) 0.309 4.341 ( 0.000 0.000 0.309) 0.309 4.341 ( -0.000 0.000 -0.336) 0.336 4.341 ( -0.000 0.000 0.336) 0.336 4.620 ( 0.000 0.000 -0.155) 0.155 4.620 ( 0.000 0.000 0.155) 0.155 4.623 ( -0.000 0.000 -0.192) 0.192 4.623 ( 0.000 0.000 0.192) 0.192 4.770 ( 0.000 0.000 -0.310) 0.310 4.770 ( 0.000 0.000 0.310) 0.310 4.771 ( -0.000 0.000 -0.351) 0.351 4.771 ( -0.000 0.000 0.351) 0.351 5.026 ( 0.000 0.000 -0.189) 0.189 5.026 ( -0.000 0.000 0.189) 0.189 5.026 ( -0.000 0.000 -0.149) 0.149 5.026 ( 0.000 0.000 0.149) 0.149 5.133 ( 0.000 0.000 -0.359) 0.359 5.133 ( 0.000 0.000 0.359) 0.359 5.134 ( -0.000 0.000 -0.379) 0.379 5.134 ( -0.000 0.000 0.379) 0.379 5.180 ( 0.000 0.000 -0.169) 0.169 5.180 ( 0.000 0.000 0.169) 0.169 5.181 ( -0.000 0.000 -0.209) 0.209 5.181 ( -0.000 0.000 0.209) 0.209 5.723 ( -0.000 0.000 -0.017) 0.017 5.723 ( -0.000 0.000 0.017) 0.017 5.725 ( 0.000 0.000 -0.050) 0.050 5.725 ( 0.000 0.000 0.050) 0.050 6.696 ( -0.000 0.000 -0.036) 0.036 6.696 ( 0.000 0.000 0.036) 0.036 6.705 ( 0.000 0.000 -0.021) 0.021 6.705 ( -0.000 0.000 0.021) 0.021 6.754 ( 0.000 0.000 -0.230) 0.230 6.754 ( 0.000 0.000 0.230) 0.230 6.767 ( 0.000 0.000 -0.315) 0.315 6.767 ( 0.000 0.000 0.315) 0.315 6.824 ( 0.000 0.000 -0.105) 0.105 6.824 ( 0.000 0.000 0.105) 0.105 6.845 ( 0.000 0.000 -0.105) 0.105 6.845 ( 0.000 0.000 0.105) 0.105=================== 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 3/9216 10.0 22.412 8.322 34.729 0.000 0.000 0.000 3/9216 20.0 6.067 1.594 9.821 0.000 0.000 0.000 3/9216 30.0 3.545 0.813 5.678 0.000 0.000 0.000 3/9216 40.0 2.581 0.548 4.114 0.000 0.000 0.000 3/9216 50.0 2.057 0.415 3.267 0.000 0.000 0.000 3/9216 60.0 1.718 0.335 2.722 0.000 0.000 0.000 3/9216 70.0 1.478 0.282 2.337 0.000 0.000 0.000 3/9216 80.0 1.298 0.243 2.049 0.000 0.000 0.000 3/9216 90.0 1.157 0.214 1.826 0.000 0.000 0.000 3/9216 100.0 1.045 0.191 1.647 0.000 0.000 0.000 3/9216 110.0 0.952 0.173 1.500 0.000 0.000 0.000 3/9216 120.0 0.875 0.158 1.377 0.000 0.000 0.000 3/9216 130.0 0.809 0.145 1.273 0.000 0.000 0.000 3/9216 140.0 0.753 0.135 1.184 0.000 0.000 0.000 3/9216 150.0 0.704 0.125 1.106 0.000 0.000 0.000 3/9216 160.0 0.660 0.117 1.038 0.000 0.000 0.000 3/9216 170.0 0.622 0.110 0.978 0.000 0.000 0.000 3/9216 180.0 0.589 0.104 0.925 0.000 0.000 0.000 3/9216 190.0 0.558 0.098 0.877 0.000 0.000 0.000 3/9216 200.0 0.531 0.093 0.833 0.000 0.000 0.000 3/9216 210.0 0.506 0.089 0.794 0.000 0.000 0.000 3/9216 220.0 0.483 0.085 0.759 0.000 0.000 0.000 3/9216 230.0 0.463 0.081 0.726 0.000 0.000 0.000 3/9216 240.0 0.444 0.078 0.696 0.000 0.000 0.000 3/9216 250.0 0.426 0.075 0.669 0.000 0.000 0.000 3/9216 260.0 0.410 0.072 0.643 0.000 0.000 0.000 3/9216 270.0 0.395 0.069 0.620 0.000 0.000 0.000 3/9216 280.0 0.381 0.066 0.598 0.000 0.000 0.000 3/9216 290.0 0.368 0.064 0.578 0.000 0.000 0.000 3/9216 300.0 0.356 0.062 0.558 0.000 0.000 0.000 3/9216 310.0 0.345 0.060 0.541 0.000 0.000 0.000 3/9216 320.0 0.334 0.058 0.524 0.000 0.000 0.000 3/9216 330.0 0.324 0.056 0.508 0.000 0.000 0.000 3/9216 340.0 0.315 0.055 0.493 0.000 0.000 0.000 3/9216 350.0 0.306 0.053 0.479 0.000 0.000 0.000 3/9216 360.0 0.297 0.052 0.466 0.000 0.000 0.000 3/9216 370.0 0.289 0.050 0.454 0.000 0.000 0.000 3/9216 380.0 0.282 0.049 0.442 0.000 0.000 0.000 3/9216 390.0 0.275 0.048 0.431 0.000 0.000 0.000 3/9216 400.0 0.268 0.046 0.420 0.000 0.000 0.000 3/9216 410.0 0.261 0.045 0.410 0.000 0.000 0.000 3/9216 420.0 0.255 0.044 0.400 0.000 0.000 0.000 3/9216 430.0 0.249 0.043 0.391 0.000 0.000 0.000 3/9216 440.0 0.244 0.042 0.382 0.000 0.000 0.000 3/9216 450.0 0.238 0.041 0.374 0.000 0.000 0.000 3/9216 460.0 0.233 0.040 0.366 0.000 0.000 0.000 3/9216 470.0 0.228 0.040 0.358 0.000 0.000 0.000 3/9216 480.0 0.224 0.039 0.350 0.000 0.000 0.000 3/9216 490.0 0.219 0.038 0.343 0.000 0.000 0.000 3/9216 500.0 0.215 0.037 0.337 0.000 0.000 0.000 3/9216 510.0 0.210 0.036 0.330 0.000 0.000 0.000 3/9216 520.0 0.206 0.036 0.324 0.000 0.000 0.000 3/9216 530.0 0.203 0.035 0.318 0.000 0.000 0.000 3/9216 540.0 0.199 0.034 0.312 0.000 0.000 0.000 3/9216 550.0 0.195 0.034 0.306 0.000 0.000 0.000 3/9216 560.0 0.192 0.033 0.301 0.000 0.000 0.000 3/9216 570.0 0.188 0.033 0.295 0.000 0.000 0.000 3/9216 580.0 0.185 0.032 0.290 0.000 0.000 0.000 3/9216 590.0 0.182 0.031 0.286 0.000 0.000 0.000 3/9216 600.0 0.179 0.031 0.281 0.000 0.000 0.000 3/9216 610.0 0.176 0.030 0.276 0.000 0.000 0.000 3/9216 620.0 0.173 0.030 0.272 0.000 0.000 0.000 3/9216 630.0 0.171 0.029 0.267 0.000 0.000 0.000 3/9216 640.0 0.168 0.029 0.263 0.000 0.000 0.000 3/9216 650.0 0.165 0.029 0.259 0.000 0.000 0.000 3/9216 660.0 0.163 0.028 0.255 0.000 0.000 0.000 3/9216 670.0 0.161 0.028 0.252 0.000 0.000 0.000 3/9216 680.0 0.158 0.027 0.248 0.000 0.000 0.000 3/9216 690.0 0.156 0.027 0.244 0.000 0.000 0.000 3/9216 700.0 0.154 0.027 0.241 0.000 0.000 0.000 3/9216 710.0 0.152 0.026 0.237 0.000 0.000 0.000 3/9216 720.0 0.149 0.026 0.234 0.000 0.000 0.000 3/9216 730.0 0.147 0.025 0.231 0.000 0.000 0.000 3/9216 740.0 0.145 0.025 0.228 0.000 0.000 0.000 3/9216 750.0 0.144 0.025 0.225 0.000 0.000 0.000 3/9216 760.0 0.142 0.024 0.222 0.000 0.000 0.000 3/9216 770.0 0.140 0.024 0.219 0.000 0.000 0.000 3/9216 780.0 0.138 0.024 0.216 0.000 0.000 0.000 3/9216 790.0 0.136 0.024 0.214 0.000 0.000 0.000 3/9216 800.0 0.135 0.023 0.211 0.000 0.000 0.000 3/9216 810.0 0.133 0.023 0.208 0.000 0.000 0.000 3/9216 820.0 0.131 0.023 0.206 0.000 0.000 0.000 3/9216 830.0 0.130 0.022 0.203 0.000 0.000 0.000 3/9216 840.0 0.128 0.022 0.201 0.000 0.000 0.000 3/9216 850.0 0.127 0.022 0.199 0.000 0.000 0.000 3/9216 860.0 0.125 0.022 0.196 0.000 0.000 0.000 3/9216 870.0 0.124 0.021 0.194 0.000 0.000 0.000 3/9216 880.0 0.122 0.021 0.192 0.000 0.000 0.000 3/9216 890.0 0.121 0.021 0.190 0.000 0.000 0.000 3/9216 900.0 0.120 0.021 0.188 0.000 0.000 0.000 3/9216 910.0 0.118 0.020 0.185 0.000 0.000 0.000 3/9216 920.0 0.117 0.020 0.183 0.000 0.000 0.000 3/9216 930.0 0.116 0.020 0.182 0.000 0.000 0.000 3/9216 940.0 0.115 0.020 0.180 0.000 0.000 0.000 3/9216 950.0 0.113 0.020 0.178 0.000 0.000 0.000 3/9216 960.0 0.112 0.019 0.176 0.000 0.000 0.000 3/9216 970.0 0.111 0.019 0.174 0.000 0.000 0.000 3/9216 980.0 0.110 0.019 0.172 0.000 0.000 0.000 3/9216 990.0 0.109 0.019 0.171 0.000 0.000 0.000 3/9216 1000.0 0.108 0.019 0.169 0.000 0.000 0.000 3/9216Thermal conductivity related properties were written into "kappa-m628.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:48:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|