----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:39:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 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 10.877935689999997 0.000000000000000 0.000000000000000 b 0.000000000000000 5.260973679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.087058039999999 Atomic positions (fractional): *1 O 0.44722197738334 0.26582405281616 0.97065682092688 15.999 2 O 0.55277802261666 0.73417594718384 0.47065682092688 15.999 3 O 0.94722197738334 0.23417594718384 0.97065682092688 15.999 4 O 0.05277802261666 0.76582405281616 0.47065682092688 15.999 *5 O 0.32975818411260 0.71832503401946 0.30374785290084 15.999 6 O 0.67024181588740 0.28167496598054 0.80374785290084 15.999 7 O 0.82975818411260 0.78167496598054 0.30374785290084 15.999 8 O 0.17024181588740 0.21832503401946 0.80374785290084 15.999 *9 O 0.60920485268852 0.88870061319668 0.02346856734907 15.999 10 O 0.39079514731148 0.11129938680332 0.52346856734907 15.999 11 O 0.10920485268852 0.61129938680332 0.02346856734907 15.999 *12 O 0.14606338681518 0.16253373576929 0.18809608235363 15.999 13 O 0.35393661318482 0.66253373576929 0.68809608235363 15.999 14 O 0.64606338681518 0.33746626423071 0.18809608235363 15.999 15 O 0.85393661318482 0.83746626423071 0.68809608235363 15.999 16 O 0.89079514731148 0.38870061319668 0.52346856734907 15.999 *17 Na 0.59071908988998 0.24944799609328 0.49835342770294 22.990 *18 Na 0.65770399049892 0.71223639864379 0.74507507561228 22.990 19 Na 0.84229600950108 0.21223639864379 0.24507507561228 22.990 20 Na 0.15770399049892 0.78776360135621 0.74507507561228 22.990 21 Na 0.40928091011002 0.75055200390672 0.99835342770294 22.990 22 Na 0.09071908988998 0.25055200390672 0.49835342770294 22.990 23 Na 0.90928091011002 0.74944799609328 0.99835342770294 22.990 24 Na 0.34229600950109 0.28776360135621 0.24507507561228 22.990 *25 Si 0.59450102403272 0.19867267158317 0.99611685243099 28.085 26 Si 0.09450102403272 0.30132732841684 0.99611685243099 28.085 27 Si 0.40549897596728 0.80132732841683 0.49611685243099 28.085 28 Si 0.90549897596728 0.69867267158317 0.49611685243099 28.085 *29 Zn 0.65631808834841 0.70286859532731 0.24748536072336 65.380 30 Zn 0.34368191165159 0.29713140467269 0.74748536072337 65.380 31 Zn 0.15631808834841 0.79713140467269 0.24748536072336 65.380 32 Zn 0.84368191165159 0.20286859532731 0.74748536072337 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.877935689999997 0.000000000000000 0.000000000000000 b 0.000000000000000 5.260973679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.087058039999999 Atomic positions (fractional): *1 O 0.44722197738334 0.26582405281616 0.97065682092688 15.999 > 1 2 O 0.55277802261666 0.73417594718384 0.47065682092688 15.999 > 2 3 O 0.94722197738334 0.23417594718384 0.97065682092688 15.999 > 3 4 O 0.05277802261666 0.76582405281616 0.47065682092688 15.999 > 4 *5 O 0.32975818411260 0.71832503401946 0.30374785290084 15.999 > 5 6 O 0.67024181588740 0.28167496598054 0.80374785290084 15.999 > 6 7 O 0.82975818411260 0.78167496598054 0.30374785290084 15.999 > 7 8 O 0.17024181588740 0.21832503401946 0.80374785290084 15.999 > 8 *9 O 0.60920485268852 0.88870061319668 0.02346856734907 15.999 > 9 10 O 0.39079514731148 0.11129938680332 0.52346856734907 15.999 > 10 11 O 0.10920485268852 0.61129938680332 0.02346856734907 15.999 > 11 *12 O 0.14606338681518 0.16253373576929 0.18809608235363 15.999 > 12 13 O 0.35393661318482 0.66253373576929 0.68809608235363 15.999 > 13 14 O 0.64606338681518 0.33746626423071 0.18809608235363 15.999 > 14 15 O 0.85393661318482 0.83746626423071 0.68809608235363 15.999 > 15 16 O 0.89079514731148 0.38870061319668 0.52346856734907 15.999 > 16 *17 Na 0.59071908988998 0.24944799609328 0.49835342770294 22.990 > 17 *18 Na 0.65770399049892 0.71223639864379 0.74507507561228 22.990 > 18 19 Na 0.84229600950108 0.21223639864379 0.24507507561228 22.990 > 19 20 Na 0.15770399049892 0.78776360135621 0.74507507561228 22.990 > 20 21 Na 0.40928091011002 0.75055200390672 0.99835342770294 22.990 > 21 22 Na 0.09071908988998 0.25055200390672 0.49835342770294 22.990 > 22 23 Na 0.90928091011002 0.74944799609328 0.99835342770294 22.990 > 23 24 Na 0.34229600950109 0.28776360135621 0.24507507561228 22.990 > 24 *25 Si 0.59450102403272 0.19867267158317 0.99611685243099 28.085 > 25 26 Si 0.09450102403272 0.30132732841684 0.99611685243099 28.085 > 26 27 Si 0.40549897596728 0.80132732841683 0.49611685243099 28.085 > 27 28 Si 0.90549897596728 0.69867267158317 0.49611685243099 28.085 > 28 *29 Zn 0.65631808834841 0.70286859532731 0.24748536072336 65.380 > 29 30 Zn 0.34368191165159 0.29713140467269 0.74748536072337 65.380 > 30 31 Zn 0.15631808834841 0.79713140467269 0.24748536072336 65.380 > 31 32 Zn 0.84368191165159 0.20286859532731 0.74748536072337 65.380 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.877935689999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.521947359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.174116079999997 Atomic positions (fractional): *1 O 0.44722197738334 0.13291202640808 0.48532841046344 15.999 > 1 2 O 0.44722197738334 0.63291202640808 0.48532841046344 15.999 > 1 3 O 0.44722197738334 0.13291202640808 0.98532841046344 15.999 > 1 4 O 0.44722197738334 0.63291202640808 0.98532841046344 15.999 > 1 5 O 0.55277802261666 0.36708797359192 0.23532841046344 15.999 > 2 6 O 0.55277802261666 0.86708797359192 0.23532841046344 15.999 > 2 7 O 0.55277802261666 0.36708797359192 0.73532841046344 15.999 > 2 8 O 0.55277802261666 0.86708797359192 0.73532841046344 15.999 > 2 9 O 0.94722197738334 0.11708797359192 0.48532841046344 15.999 > 3 10 O 0.94722197738334 0.61708797359192 0.48532841046344 15.999 > 3 11 O 0.94722197738334 0.11708797359192 0.98532841046344 15.999 > 3 12 O 0.94722197738334 0.61708797359192 0.98532841046344 15.999 > 3 13 O 0.05277802261666 0.38291202640808 0.23532841046344 15.999 > 4 14 O 0.05277802261666 0.88291202640808 0.23532841046344 15.999 > 4 15 O 0.05277802261666 0.38291202640808 0.73532841046344 15.999 > 4 16 O 0.05277802261666 0.88291202640808 0.73532841046344 15.999 > 4 *17 O 0.32975818411260 0.35916251700973 0.15187392645042 15.999 > 5 18 O 0.32975818411260 0.85916251700973 0.15187392645042 15.999 > 5 19 O 0.32975818411260 0.35916251700973 0.65187392645042 15.999 > 5 20 O 0.32975818411260 0.85916251700973 0.65187392645042 15.999 > 5 21 O 0.67024181588740 0.14083748299027 0.40187392645042 15.999 > 6 22 O 0.67024181588740 0.64083748299027 0.40187392645042 15.999 > 6 23 O 0.67024181588740 0.14083748299027 0.90187392645042 15.999 > 6 24 O 0.67024181588740 0.64083748299027 0.90187392645042 15.999 > 6 25 O 0.82975818411260 0.39083748299027 0.15187392645042 15.999 > 7 26 O 0.82975818411260 0.89083748299027 0.15187392645042 15.999 > 7 27 O 0.82975818411260 0.39083748299027 0.65187392645042 15.999 > 7 28 O 0.82975818411260 0.89083748299027 0.65187392645042 15.999 > 7 29 O 0.17024181588740 0.10916251700973 0.40187392645042 15.999 > 8 30 O 0.17024181588740 0.60916251700973 0.40187392645042 15.999 > 8 31 O 0.17024181588740 0.10916251700973 0.90187392645042 15.999 > 8 32 O 0.17024181588740 0.60916251700973 0.90187392645042 15.999 > 8 *33 O 0.60920485268852 0.44435030659834 0.01173428367454 15.999 > 9 34 O 0.60920485268852 0.94435030659834 0.01173428367454 15.999 > 9 35 O 0.60920485268852 0.44435030659834 0.51173428367454 15.999 > 9 36 O 0.60920485268852 0.94435030659834 0.51173428367454 15.999 > 9 37 O 0.39079514731148 0.05564969340166 0.26173428367454 15.999 > 10 38 O 0.39079514731148 0.55564969340166 0.26173428367454 15.999 > 10 39 O 0.39079514731148 0.05564969340166 0.76173428367454 15.999 > 10 40 O 0.39079514731148 0.55564969340166 0.76173428367454 15.999 > 10 41 O 0.10920485268852 0.30564969340166 0.01173428367454 15.999 > 11 42 O 0.10920485268852 0.80564969340166 0.01173428367454 15.999 > 11 43 O 0.10920485268852 0.30564969340166 0.51173428367454 15.999 > 11 44 O 0.10920485268852 0.80564969340166 0.51173428367454 15.999 > 11 *45 O 0.14606338681518 0.08126686788465 0.09404804117681 15.999 > 12 46 O 0.14606338681518 0.58126686788465 0.09404804117681 15.999 > 12 47 O 0.14606338681518 0.08126686788465 0.59404804117681 15.999 > 12 48 O 0.14606338681518 0.58126686788465 0.59404804117681 15.999 > 12 49 O 0.35393661318482 0.33126686788465 0.34404804117681 15.999 > 13 50 O 0.35393661318482 0.83126686788465 0.34404804117681 15.999 > 13 51 O 0.35393661318482 0.33126686788465 0.84404804117681 15.999 > 13 52 O 0.35393661318482 0.83126686788465 0.84404804117681 15.999 > 13 53 O 0.64606338681518 0.16873313211535 0.09404804117681 15.999 > 14 54 O 0.64606338681518 0.66873313211535 0.09404804117681 15.999 > 14 55 O 0.64606338681518 0.16873313211535 0.59404804117681 15.999 > 14 56 O 0.64606338681518 0.66873313211535 0.59404804117681 15.999 > 14 57 O 0.85393661318482 0.41873313211535 0.34404804117681 15.999 > 15 58 O 0.85393661318482 0.91873313211535 0.34404804117681 15.999 > 15 59 O 0.85393661318482 0.41873313211535 0.84404804117681 15.999 > 15 60 O 0.85393661318482 0.91873313211535 0.84404804117681 15.999 > 15 61 O 0.89079514731148 0.19435030659834 0.26173428367454 15.999 > 16 62 O 0.89079514731148 0.69435030659834 0.26173428367454 15.999 > 16 63 O 0.89079514731148 0.19435030659834 0.76173428367454 15.999 > 16 64 O 0.89079514731148 0.69435030659834 0.76173428367454 15.999 > 16 *65 Na 0.59071908988998 0.12472399804664 0.24917671385147 22.990 > 17 66 Na 0.59071908988998 0.62472399804664 0.24917671385147 22.990 > 17 67 Na 0.59071908988998 0.12472399804664 0.74917671385147 22.990 > 17 68 Na 0.59071908988998 0.62472399804664 0.74917671385147 22.990 > 17 *69 Na 0.65770399049892 0.35611819932190 0.37253753780614 22.990 > 18 70 Na 0.65770399049892 0.85611819932190 0.37253753780614 22.990 > 18 71 Na 0.65770399049892 0.35611819932190 0.87253753780614 22.990 > 18 72 Na 0.65770399049892 0.85611819932190 0.87253753780614 22.990 > 18 73 Na 0.84229600950108 0.10611819932190 0.12253753780614 22.990 > 19 74 Na 0.84229600950108 0.60611819932190 0.12253753780614 22.990 > 19 75 Na 0.84229600950108 0.10611819932190 0.62253753780614 22.990 > 19 76 Na 0.84229600950108 0.60611819932190 0.62253753780614 22.990 > 19 77 Na 0.15770399049892 0.39388180067810 0.37253753780614 22.990 > 20 78 Na 0.15770399049892 0.89388180067810 0.37253753780614 22.990 > 20 79 Na 0.15770399049892 0.39388180067810 0.87253753780614 22.990 > 20 80 Na 0.15770399049892 0.89388180067810 0.87253753780614 22.990 > 20 81 Na 0.40928091011002 0.37527600195336 0.49917671385147 22.990 > 21 82 Na 0.40928091011002 0.87527600195336 0.49917671385147 22.990 > 21 83 Na 0.40928091011002 0.37527600195336 0.99917671385147 22.990 > 21 84 Na 0.40928091011002 0.87527600195336 0.99917671385147 22.990 > 21 85 Na 0.09071908988998 0.12527600195336 0.24917671385147 22.990 > 22 86 Na 0.09071908988998 0.62527600195336 0.24917671385147 22.990 > 22 87 Na 0.09071908988998 0.12527600195336 0.74917671385147 22.990 > 22 88 Na 0.09071908988998 0.62527600195336 0.74917671385147 22.990 > 22 89 Na 0.90928091011002 0.37472399804664 0.49917671385147 22.990 > 23 90 Na 0.90928091011002 0.87472399804664 0.49917671385147 22.990 > 23 91 Na 0.90928091011002 0.37472399804664 0.99917671385147 22.990 > 23 92 Na 0.90928091011002 0.87472399804664 0.99917671385147 22.990 > 23 93 Na 0.34229600950109 0.14388180067810 0.12253753780614 22.990 > 24 94 Na 0.34229600950109 0.64388180067810 0.12253753780614 22.990 > 24 95 Na 0.34229600950109 0.14388180067810 0.62253753780614 22.990 > 24 96 Na 0.34229600950109 0.64388180067810 0.62253753780614 22.990 > 24 *97 Si 0.59450102403272 0.09933633579158 0.49805842621550 28.085 > 25 98 Si 0.59450102403272 0.59933633579158 0.49805842621550 28.085 > 25 99 Si 0.59450102403272 0.09933633579158 0.99805842621550 28.085 > 25 100 Si 0.59450102403272 0.59933633579158 0.99805842621550 28.085 > 25 101 Si 0.09450102403272 0.15066366420842 0.49805842621550 28.085 > 26 102 Si 0.09450102403272 0.65066366420842 0.49805842621550 28.085 > 26 103 Si 0.09450102403272 0.15066366420842 0.99805842621550 28.085 > 26 104 Si 0.09450102403272 0.65066366420842 0.99805842621550 28.085 > 26 105 Si 0.40549897596728 0.40066366420842 0.24805842621550 28.085 > 27 106 Si 0.40549897596728 0.90066366420842 0.24805842621550 28.085 > 27 107 Si 0.40549897596728 0.40066366420842 0.74805842621550 28.085 > 27 108 Si 0.40549897596728 0.90066366420842 0.74805842621550 28.085 > 27 109 Si 0.90549897596728 0.34933633579158 0.24805842621550 28.085 > 28 110 Si 0.90549897596728 0.84933633579158 0.24805842621550 28.085 > 28 111 Si 0.90549897596728 0.34933633579158 0.74805842621550 28.085 > 28 112 Si 0.90549897596728 0.84933633579158 0.74805842621550 28.085 > 28 *113 Zn 0.65631808834841 0.35143429766366 0.12374268036168 65.380 > 29 114 Zn 0.65631808834841 0.85143429766366 0.12374268036168 65.380 > 29 115 Zn 0.65631808834841 0.35143429766366 0.62374268036168 65.380 > 29 116 Zn 0.65631808834841 0.85143429766366 0.62374268036168 65.380 > 29 117 Zn 0.34368191165159 0.14856570233634 0.37374268036168 65.380 > 30 118 Zn 0.34368191165159 0.64856570233634 0.37374268036168 65.380 > 30 119 Zn 0.34368191165159 0.14856570233634 0.87374268036168 65.380 > 30 120 Zn 0.34368191165159 0.64856570233634 0.87374268036168 65.380 > 30 121 Zn 0.15631808834841 0.39856570233634 0.12374268036168 65.380 > 31 122 Zn 0.15631808834841 0.89856570233634 0.12374268036168 65.380 > 31 123 Zn 0.15631808834841 0.39856570233634 0.62374268036168 65.380 > 31 124 Zn 0.15631808834841 0.89856570233634 0.62374268036168 65.380 > 31 125 Zn 0.84368191165159 0.10143429766366 0.37374268036168 65.380 > 32 126 Zn 0.84368191165159 0.60143429766366 0.37374268036168 65.380 > 32 127 Zn 0.84368191165159 0.10143429766366 0.87374268036168 65.380 > 32 128 Zn 0.84368191165159 0.60143429766366 0.87374268036168 65.380 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8188272 0.0000000 0.0000000 0.0000000 2.7951241 0.0000000 0.0000000 0.0000000 2.7535783 -------------------------- Born effective charges -------------------------- 1 O -2.3802556 0.2251024 -0.2934805 0.2206417 -1.3076927 0.0259690 -0.4752342 0.1447066 -1.5566107 2 O -2.3802556 0.2251024 0.2934805 0.2206417 -1.3076927 -0.0259690 0.4752342 -0.1447066 -1.5566107 3 O -2.3802556 -0.2251024 -0.2934805 -0.2206417 -1.3076927 -0.0259690 -0.4752342 -0.1447066 -1.5566107 4 O -2.3802556 -0.2251024 0.2934805 -0.2206417 -1.3076927 0.0259690 0.4752342 0.1447066 -1.5566107 5 O -1.9988919 -0.0387318 -0.6053087 -0.0493796 -1.3288250 -0.1340423 -0.4936862 -0.2085668 -1.8524393 6 O -1.9988919 -0.0387318 0.6053087 -0.0493796 -1.3288250 0.1340423 0.4936862 0.2085668 -1.8524393 7 O -1.9988919 0.0387318 -0.6053087 0.0493796 -1.3288250 0.1340423 -0.4936862 0.2085668 -1.8524393 8 O -1.9988919 0.0387318 0.6053087 0.0493796 -1.3288250 -0.1340423 0.4936862 -0.2085668 -1.8524393 9 O -1.2537678 0.1461341 -0.0368575 0.1332687 -2.3569606 0.3106864 -0.1800691 0.4543120 -1.5710153 10 O -1.2537678 0.1461341 0.0368575 0.1332687 -2.3569606 -0.3106864 0.1800691 -0.4543120 -1.5710153 11 O -1.2537678 -0.1461341 -0.0368575 -0.1332687 -2.3569606 -0.3106864 -0.1800691 -0.4543120 -1.5710153 12 O -1.3511170 0.1334606 -0.1724178 0.2042735 -1.9550640 0.5760622 -0.3233784 0.4568940 -1.8630952 13 O -1.3511170 -0.1334606 0.1724178 -0.2042735 -1.9550640 0.5760622 0.3233784 0.4568940 -1.8630952 14 O -1.3511170 -0.1334606 -0.1724178 -0.2042735 -1.9550640 -0.5760622 -0.3233784 -0.4568940 -1.8630952 15 O -1.3511170 0.1334606 0.1724178 0.2042735 -1.9550640 -0.5760622 0.3233784 -0.4568940 -1.8630952 16 O -1.2537678 -0.1461341 0.0368575 -0.1332687 -2.3569606 0.3106864 0.1800691 0.4543120 -1.5710153 17 Na 1.0519911 0.0111995 0.0289035 0.0409635 1.1154119 -0.0345638 -0.0108346 -0.0244849 1.0946174 18 Na 1.0240046 0.0058130 0.0035936 0.0283492 1.0493846 0.0026012 -0.0170211 0.0086568 1.0215911 19 Na 1.0240046 -0.0058130 -0.0035936 -0.0283492 1.0493846 0.0026012 0.0170211 0.0086568 1.0215911 20 Na 1.0240046 -0.0058130 0.0035936 -0.0283492 1.0493846 -0.0026012 -0.0170211 -0.0086568 1.0215911 21 Na 1.0519911 0.0111995 -0.0289035 0.0409635 1.1154119 0.0345638 0.0108346 0.0244849 1.0946174 22 Na 1.0519911 -0.0111995 0.0289035 -0.0409635 1.1154119 0.0345638 -0.0108346 0.0244849 1.0946174 23 Na 1.0519911 -0.0111995 -0.0289035 -0.0409635 1.1154119 -0.0345638 0.0108346 -0.0244849 1.0946174 24 Na 1.0240046 0.0058130 -0.0035936 0.0283492 1.0493846 -0.0026012 0.0170211 -0.0086568 1.0215911 25 Si 2.8703337 -0.0658046 -0.3453516 0.0480098 2.8091849 0.3460573 0.2999006 -0.3546755 2.7891569 26 Si 2.8703337 0.0658046 -0.3453516 -0.0480098 2.8091849 -0.3460573 0.2999006 0.3546755 2.7891569 27 Si 2.8703337 -0.0658046 0.3453516 0.0480098 2.8091849 -0.3460573 -0.2999006 0.3546755 2.7891569 28 Si 2.8703337 0.0658046 0.3453516 -0.0480098 2.8091849 0.3460573 -0.2999006 -0.3546755 2.7891569 29 Zn 2.0377031 0.0607289 -0.0884593 -0.0683734 1.9745610 -0.1084527 0.1345018 0.1029639 1.9377952 30 Zn 2.0377031 0.0607289 0.0884593 -0.0683734 1.9745610 0.1084527 -0.1345018 -0.1029639 1.9377952 31 Zn 2.0377031 -0.0607289 -0.0884593 0.0683734 1.9745610 0.1084527 0.1345018 -0.1029639 1.9377952 32 Zn 2.0377031 -0.0607289 0.0884593 0.0683734 1.9745610 -0.1084527 -0.1345018 0.1029639 1.9377952 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4704 Number of blocks in projector: 4704 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use 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) 237 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 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: 1024 Use 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 263 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 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: - (4704, 4632), data: False |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), data: True |-- (250, 242), data: True |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), data: True |-- (250, 242), data: True |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), 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, 263), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 234), data: True |-- (250, 237), 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, 12), data: (524, 26) @ (26, 12) |-- (274, 261), data: True |-- (250, 237), 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 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.484 Solver_block: 200 / 960 - Time: 1.252 Solver_block: 300 / 960 - Time: 1.244 Solver_block: 400 / 960 - Time: 1.257 Solver_block: 500 / 960 - Time: 1.260 Solver_block: 600 / 960 - Time: 1.270 Solver_block: 700 / 960 - Time: 1.251 Solver_block: 800 / 960 - Time: 1.257 Solver_block: 900 / 960 - Time: 1.260 Solver_block: 960 / 960 - Time: 0.813 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 12.672 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4704 Number of blocks in projector: 4704 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use 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) 237 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 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: 1024 Use 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 263 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 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: - (4704, 4632), data: False |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), data: True |-- (250, 242), data: True |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), data: True |-- (250, 242), data: True |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), 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, 263), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 234), data: True |-- (250, 237), 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, 12), data: (524, 26) @ (26, 12) |-- (274, 261), data: True |-- (250, 237), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:40:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:40:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.877935689999997 0.000000000000000 0.000000000000000 b 0.000000000000000 5.260973679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.087058039999999 Atomic positions (fractional): 1 O 0.44722197738334 0.26582405281616 0.97065682092688 15.999 2 O 0.55277802261666 0.73417594718384 0.47065682092688 15.999 3 O 0.94722197738334 0.23417594718384 0.97065682092688 15.999 4 O 0.05277802261666 0.76582405281616 0.47065682092688 15.999 5 O 0.32975818411260 0.71832503401946 0.30374785290084 15.999 6 O 0.67024181588740 0.28167496598054 0.80374785290084 15.999 7 O 0.82975818411260 0.78167496598054 0.30374785290084 15.999 8 O 0.17024181588740 0.21832503401946 0.80374785290084 15.999 9 O 0.60920485268852 0.88870061319668 0.02346856734907 15.999 10 O 0.39079514731148 0.11129938680332 0.52346856734907 15.999 11 O 0.10920485268852 0.61129938680332 0.02346856734907 15.999 12 O 0.14606338681518 0.16253373576929 0.18809608235363 15.999 13 O 0.35393661318482 0.66253373576929 0.68809608235363 15.999 14 O 0.64606338681518 0.33746626423071 0.18809608235363 15.999 15 O 0.85393661318482 0.83746626423071 0.68809608235363 15.999 16 O 0.89079514731148 0.38870061319668 0.52346856734907 15.999 17 Na 0.59071908988998 0.24944799609328 0.49835342770294 22.990 18 Na 0.65770399049892 0.71223639864379 0.74507507561228 22.990 19 Na 0.84229600950108 0.21223639864379 0.24507507561228 22.990 20 Na 0.15770399049892 0.78776360135621 0.74507507561228 22.990 21 Na 0.40928091011002 0.75055200390672 0.99835342770294 22.990 22 Na 0.09071908988998 0.25055200390672 0.49835342770294 22.990 23 Na 0.90928091011002 0.74944799609328 0.99835342770294 22.990 24 Na 0.34229600950109 0.28776360135621 0.24507507561228 22.990 25 Si 0.59450102403272 0.19867267158317 0.99611685243099 28.085 26 Si 0.09450102403272 0.30132732841684 0.99611685243099 28.085 27 Si 0.40549897596728 0.80132732841683 0.49611685243099 28.085 28 Si 0.90549897596728 0.69867267158317 0.49611685243099 28.085 29 Zn 0.65631808834841 0.70286859532731 0.24748536072336 65.380 30 Zn 0.34368191165159 0.29713140467269 0.74748536072337 65.380 31 Zn 0.15631808834841 0.79713140467269 0.24748536072336 65.380 32 Zn 0.84368191165159 0.20286859532731 0.74748536072337 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.877935689999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.521947359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.174116079999997 Atomic positions (fractional): 1 O 0.44722197738334 0.13291202640808 0.48532841046344 15.999 > 1 2 O 0.44722197738334 0.63291202640808 0.48532841046344 15.999 > 1 3 O 0.44722197738334 0.13291202640808 0.98532841046344 15.999 > 1 4 O 0.44722197738334 0.63291202640808 0.98532841046344 15.999 > 1 5 O 0.55277802261666 0.36708797359192 0.23532841046344 15.999 > 5 6 O 0.55277802261666 0.86708797359192 0.23532841046344 15.999 > 5 7 O 0.55277802261666 0.36708797359192 0.73532841046344 15.999 > 5 8 O 0.55277802261666 0.86708797359192 0.73532841046344 15.999 > 5 9 O 0.94722197738334 0.11708797359192 0.48532841046344 15.999 > 9 10 O 0.94722197738334 0.61708797359192 0.48532841046344 15.999 > 9 11 O 0.94722197738334 0.11708797359192 0.98532841046344 15.999 > 9 12 O 0.94722197738334 0.61708797359192 0.98532841046344 15.999 > 9 13 O 0.05277802261666 0.38291202640808 0.23532841046344 15.999 > 13 14 O 0.05277802261666 0.88291202640808 0.23532841046344 15.999 > 13 15 O 0.05277802261666 0.38291202640808 0.73532841046344 15.999 > 13 16 O 0.05277802261666 0.88291202640808 0.73532841046344 15.999 > 13 17 O 0.32975818411260 0.35916251700973 0.15187392645042 15.999 > 17 18 O 0.32975818411260 0.85916251700973 0.15187392645042 15.999 > 17 19 O 0.32975818411260 0.35916251700973 0.65187392645042 15.999 > 17 20 O 0.32975818411260 0.85916251700973 0.65187392645042 15.999 > 17 21 O 0.67024181588740 0.14083748299027 0.40187392645042 15.999 > 21 22 O 0.67024181588740 0.64083748299027 0.40187392645042 15.999 > 21 23 O 0.67024181588740 0.14083748299027 0.90187392645042 15.999 > 21 24 O 0.67024181588740 0.64083748299027 0.90187392645042 15.999 > 21 25 O 0.82975818411260 0.39083748299027 0.15187392645042 15.999 > 25 26 O 0.82975818411260 0.89083748299027 0.15187392645042 15.999 > 25 27 O 0.82975818411260 0.39083748299027 0.65187392645042 15.999 > 25 28 O 0.82975818411260 0.89083748299027 0.65187392645042 15.999 > 25 29 O 0.17024181588740 0.10916251700973 0.40187392645042 15.999 > 29 30 O 0.17024181588740 0.60916251700973 0.40187392645042 15.999 > 29 31 O 0.17024181588740 0.10916251700973 0.90187392645042 15.999 > 29 32 O 0.17024181588740 0.60916251700973 0.90187392645042 15.999 > 29 33 O 0.60920485268852 0.44435030659834 0.01173428367454 15.999 > 33 34 O 0.60920485268852 0.94435030659834 0.01173428367454 15.999 > 33 35 O 0.60920485268852 0.44435030659834 0.51173428367454 15.999 > 33 36 O 0.60920485268852 0.94435030659834 0.51173428367454 15.999 > 33 37 O 0.39079514731148 0.05564969340166 0.26173428367454 15.999 > 37 38 O 0.39079514731148 0.55564969340166 0.26173428367454 15.999 > 37 39 O 0.39079514731148 0.05564969340166 0.76173428367454 15.999 > 37 40 O 0.39079514731148 0.55564969340166 0.76173428367454 15.999 > 37 41 O 0.10920485268852 0.30564969340166 0.01173428367454 15.999 > 41 42 O 0.10920485268852 0.80564969340166 0.01173428367454 15.999 > 41 43 O 0.10920485268852 0.30564969340166 0.51173428367454 15.999 > 41 44 O 0.10920485268852 0.80564969340166 0.51173428367454 15.999 > 41 45 O 0.14606338681518 0.08126686788465 0.09404804117681 15.999 > 45 46 O 0.14606338681518 0.58126686788465 0.09404804117681 15.999 > 45 47 O 0.14606338681518 0.08126686788465 0.59404804117681 15.999 > 45 48 O 0.14606338681518 0.58126686788465 0.59404804117681 15.999 > 45 49 O 0.35393661318482 0.33126686788465 0.34404804117681 15.999 > 49 50 O 0.35393661318482 0.83126686788465 0.34404804117681 15.999 > 49 51 O 0.35393661318482 0.33126686788465 0.84404804117681 15.999 > 49 52 O 0.35393661318482 0.83126686788465 0.84404804117681 15.999 > 49 53 O 0.64606338681518 0.16873313211535 0.09404804117681 15.999 > 53 54 O 0.64606338681518 0.66873313211535 0.09404804117681 15.999 > 53 55 O 0.64606338681518 0.16873313211535 0.59404804117681 15.999 > 53 56 O 0.64606338681518 0.66873313211535 0.59404804117681 15.999 > 53 57 O 0.85393661318482 0.41873313211535 0.34404804117681 15.999 > 57 58 O 0.85393661318482 0.91873313211535 0.34404804117681 15.999 > 57 59 O 0.85393661318482 0.41873313211535 0.84404804117681 15.999 > 57 60 O 0.85393661318482 0.91873313211535 0.84404804117681 15.999 > 57 61 O 0.89079514731148 0.19435030659834 0.26173428367454 15.999 > 61 62 O 0.89079514731148 0.69435030659834 0.26173428367454 15.999 > 61 63 O 0.89079514731148 0.19435030659834 0.76173428367454 15.999 > 61 64 O 0.89079514731148 0.69435030659834 0.76173428367454 15.999 > 61 65 Na 0.59071908988998 0.12472399804664 0.24917671385147 22.990 > 65 66 Na 0.59071908988998 0.62472399804664 0.24917671385147 22.990 > 65 67 Na 0.59071908988998 0.12472399804664 0.74917671385147 22.990 > 65 68 Na 0.59071908988998 0.62472399804664 0.74917671385147 22.990 > 65 69 Na 0.65770399049892 0.35611819932190 0.37253753780614 22.990 > 69 70 Na 0.65770399049892 0.85611819932190 0.37253753780614 22.990 > 69 71 Na 0.65770399049892 0.35611819932190 0.87253753780614 22.990 > 69 72 Na 0.65770399049892 0.85611819932190 0.87253753780614 22.990 > 69 73 Na 0.84229600950108 0.10611819932190 0.12253753780614 22.990 > 73 74 Na 0.84229600950108 0.60611819932190 0.12253753780614 22.990 > 73 75 Na 0.84229600950108 0.10611819932190 0.62253753780614 22.990 > 73 76 Na 0.84229600950108 0.60611819932190 0.62253753780614 22.990 > 73 77 Na 0.15770399049892 0.39388180067810 0.37253753780614 22.990 > 77 78 Na 0.15770399049892 0.89388180067810 0.37253753780614 22.990 > 77 79 Na 0.15770399049892 0.39388180067810 0.87253753780614 22.990 > 77 80 Na 0.15770399049892 0.89388180067810 0.87253753780614 22.990 > 77 81 Na 0.40928091011002 0.37527600195336 0.49917671385147 22.990 > 81 82 Na 0.40928091011002 0.87527600195336 0.49917671385147 22.990 > 81 83 Na 0.40928091011002 0.37527600195336 0.99917671385147 22.990 > 81 84 Na 0.40928091011002 0.87527600195336 0.99917671385147 22.990 > 81 85 Na 0.09071908988998 0.12527600195336 0.24917671385147 22.990 > 85 86 Na 0.09071908988998 0.62527600195336 0.24917671385147 22.990 > 85 87 Na 0.09071908988998 0.12527600195336 0.74917671385147 22.990 > 85 88 Na 0.09071908988998 0.62527600195336 0.74917671385147 22.990 > 85 89 Na 0.90928091011002 0.37472399804664 0.49917671385147 22.990 > 89 90 Na 0.90928091011002 0.87472399804664 0.49917671385147 22.990 > 89 91 Na 0.90928091011002 0.37472399804664 0.99917671385147 22.990 > 89 92 Na 0.90928091011002 0.87472399804664 0.99917671385147 22.990 > 89 93 Na 0.34229600950109 0.14388180067810 0.12253753780614 22.990 > 93 94 Na 0.34229600950109 0.64388180067810 0.12253753780614 22.990 > 93 95 Na 0.34229600950109 0.14388180067810 0.62253753780614 22.990 > 93 96 Na 0.34229600950109 0.64388180067810 0.62253753780614 22.990 > 93 97 Si 0.59450102403272 0.09933633579158 0.49805842621550 28.085 > 97 98 Si 0.59450102403272 0.59933633579158 0.49805842621550 28.085 > 97 99 Si 0.59450102403272 0.09933633579158 0.99805842621550 28.085 > 97 100 Si 0.59450102403272 0.59933633579158 0.99805842621550 28.085 > 97 101 Si 0.09450102403272 0.15066366420842 0.49805842621550 28.085 > 101 102 Si 0.09450102403272 0.65066366420842 0.49805842621550 28.085 > 101 103 Si 0.09450102403272 0.15066366420842 0.99805842621550 28.085 > 101 104 Si 0.09450102403272 0.65066366420842 0.99805842621550 28.085 > 101 105 Si 0.40549897596728 0.40066366420842 0.24805842621550 28.085 > 105 106 Si 0.40549897596728 0.90066366420842 0.24805842621550 28.085 > 105 107 Si 0.40549897596728 0.40066366420842 0.74805842621550 28.085 > 105 108 Si 0.40549897596728 0.90066366420842 0.74805842621550 28.085 > 105 109 Si 0.90549897596728 0.34933633579158 0.24805842621550 28.085 > 109 110 Si 0.90549897596728 0.84933633579158 0.24805842621550 28.085 > 109 111 Si 0.90549897596728 0.34933633579158 0.74805842621550 28.085 > 109 112 Si 0.90549897596728 0.84933633579158 0.74805842621550 28.085 > 109 113 Zn 0.65631808834841 0.35143429766366 0.12374268036168 65.380 > 113 114 Zn 0.65631808834841 0.85143429766366 0.12374268036168 65.380 > 113 115 Zn 0.65631808834841 0.35143429766366 0.62374268036168 65.380 > 113 116 Zn 0.65631808834841 0.85143429766366 0.62374268036168 65.380 > 113 117 Zn 0.34368191165159 0.14856570233634 0.37374268036168 65.380 > 117 118 Zn 0.34368191165159 0.64856570233634 0.37374268036168 65.380 > 117 119 Zn 0.34368191165159 0.14856570233634 0.87374268036168 65.380 > 117 120 Zn 0.34368191165159 0.64856570233634 0.87374268036168 65.380 > 117 121 Zn 0.15631808834841 0.39856570233634 0.12374268036168 65.380 > 121 122 Zn 0.15631808834841 0.89856570233634 0.12374268036168 65.380 > 121 123 Zn 0.15631808834841 0.39856570233634 0.62374268036168 65.380 > 121 124 Zn 0.15631808834841 0.89856570233634 0.62374268036168 65.380 > 121 125 Zn 0.84368191165159 0.10143429766366 0.37374268036168 65.380 > 125 126 Zn 0.84368191165159 0.60143429766366 0.37374268036168 65.380 > 125 127 Zn 0.84368191165159 0.10143429766366 0.87374268036168 65.380 > 125 128 Zn 0.84368191165159 0.60143429766366 0.87374268036168 65.380 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8188272 0.0000000 0.0000000 0.0000000 2.7951241 0.0000000 0.0000000 0.0000000 2.7535783 -------------------------- Born effective charges -------------------------- 1 O -2.3802556 0.2251024 -0.2934805 0.2206417 -1.3076927 0.0259690 -0.4752342 0.1447066 -1.5566107 2 O -2.3802556 0.2251024 0.2934805 0.2206417 -1.3076927 -0.0259690 0.4752342 -0.1447066 -1.5566107 3 O -2.3802556 -0.2251024 -0.2934805 -0.2206417 -1.3076927 -0.0259690 -0.4752342 -0.1447066 -1.5566107 4 O -2.3802556 -0.2251024 0.2934805 -0.2206417 -1.3076927 0.0259690 0.4752342 0.1447066 -1.5566107 5 O -1.9988919 -0.0387318 -0.6053087 -0.0493796 -1.3288250 -0.1340423 -0.4936862 -0.2085668 -1.8524393 6 O -1.9988919 -0.0387318 0.6053087 -0.0493796 -1.3288250 0.1340423 0.4936862 0.2085668 -1.8524393 7 O -1.9988919 0.0387318 -0.6053087 0.0493796 -1.3288250 0.1340423 -0.4936862 0.2085668 -1.8524393 8 O -1.9988919 0.0387318 0.6053087 0.0493796 -1.3288250 -0.1340423 0.4936862 -0.2085668 -1.8524393 9 O -1.2537678 0.1461341 -0.0368575 0.1332687 -2.3569606 0.3106864 -0.1800691 0.4543120 -1.5710153 10 O -1.2537678 0.1461341 0.0368575 0.1332687 -2.3569606 -0.3106864 0.1800691 -0.4543120 -1.5710153 11 O -1.2537678 -0.1461341 -0.0368575 -0.1332687 -2.3569606 -0.3106864 -0.1800691 -0.4543120 -1.5710153 12 O -1.3511170 0.1334606 -0.1724178 0.2042735 -1.9550640 0.5760622 -0.3233784 0.4568940 -1.8630952 13 O -1.3511170 -0.1334606 0.1724178 -0.2042735 -1.9550640 0.5760622 0.3233784 0.4568940 -1.8630952 14 O -1.3511170 -0.1334606 -0.1724178 -0.2042735 -1.9550640 -0.5760622 -0.3233784 -0.4568940 -1.8630952 15 O -1.3511170 0.1334606 0.1724178 0.2042735 -1.9550640 -0.5760622 0.3233784 -0.4568940 -1.8630952 16 O -1.2537678 -0.1461341 0.0368575 -0.1332687 -2.3569606 0.3106864 0.1800691 0.4543120 -1.5710153 17 Na 1.0519911 0.0111995 0.0289035 0.0409635 1.1154119 -0.0345638 -0.0108346 -0.0244849 1.0946174 18 Na 1.0240046 0.0058130 0.0035936 0.0283492 1.0493846 0.0026012 -0.0170211 0.0086568 1.0215911 19 Na 1.0240046 -0.0058130 -0.0035936 -0.0283492 1.0493846 0.0026012 0.0170211 0.0086568 1.0215911 20 Na 1.0240046 -0.0058130 0.0035936 -0.0283492 1.0493846 -0.0026012 -0.0170211 -0.0086568 1.0215911 21 Na 1.0519911 0.0111995 -0.0289035 0.0409635 1.1154119 0.0345638 0.0108346 0.0244849 1.0946174 22 Na 1.0519911 -0.0111995 0.0289035 -0.0409635 1.1154119 0.0345638 -0.0108346 0.0244849 1.0946174 23 Na 1.0519911 -0.0111995 -0.0289035 -0.0409635 1.1154119 -0.0345638 0.0108346 -0.0244849 1.0946174 24 Na 1.0240046 0.0058130 -0.0035936 0.0283492 1.0493846 -0.0026012 0.0170211 -0.0086568 1.0215911 25 Si 2.8703337 -0.0658046 -0.3453516 0.0480098 2.8091849 0.3460573 0.2999006 -0.3546755 2.7891569 26 Si 2.8703337 0.0658046 -0.3453516 -0.0480098 2.8091849 -0.3460573 0.2999006 0.3546755 2.7891569 27 Si 2.8703337 -0.0658046 0.3453516 0.0480098 2.8091849 -0.3460573 -0.2999006 0.3546755 2.7891569 28 Si 2.8703337 0.0658046 0.3453516 -0.0480098 2.8091849 0.3460573 -0.2999006 -0.3546755 2.7891569 29 Zn 2.0377031 0.0607289 -0.0884593 -0.0683734 1.9745610 -0.1084527 0.1345018 0.1029639 1.9377952 30 Zn 2.0377031 0.0607289 0.0884593 -0.0683734 1.9745610 0.1084527 -0.1345018 -0.1029639 1.9377952 31 Zn 2.0377031 -0.0607289 -0.0884593 0.0683734 1.9745610 0.1084527 0.1345018 -0.1029639 1.9377952 32 Zn 2.0377031 -0.0607289 0.0884593 0.0683734 1.9745610 -0.1084527 -0.1345018 0.1029639 1.9377952 ---------------------------------------------------------------------------- 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[ 45, 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[ 69, 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): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:41:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:41:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.877935689999997 0.000000000000000 0.000000000000000 b 0.000000000000000 5.260973679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.087058039999999 Atomic positions (fractional): 1 O 0.44722197738334 0.26582405281616 0.97065682092688 15.999 2 O 0.55277802261666 0.73417594718384 0.47065682092688 15.999 3 O 0.94722197738334 0.23417594718384 0.97065682092688 15.999 4 O 0.05277802261666 0.76582405281616 0.47065682092688 15.999 5 O 0.32975818411260 0.71832503401946 0.30374785290084 15.999 6 O 0.67024181588740 0.28167496598054 0.80374785290084 15.999 7 O 0.82975818411260 0.78167496598054 0.30374785290084 15.999 8 O 0.17024181588740 0.21832503401946 0.80374785290084 15.999 9 O 0.60920485268852 0.88870061319668 0.02346856734907 15.999 10 O 0.39079514731148 0.11129938680332 0.52346856734907 15.999 11 O 0.10920485268852 0.61129938680332 0.02346856734907 15.999 12 O 0.14606338681518 0.16253373576929 0.18809608235363 15.999 13 O 0.35393661318482 0.66253373576929 0.68809608235363 15.999 14 O 0.64606338681518 0.33746626423071 0.18809608235363 15.999 15 O 0.85393661318482 0.83746626423071 0.68809608235363 15.999 16 O 0.89079514731148 0.38870061319668 0.52346856734907 15.999 17 Na 0.59071908988998 0.24944799609328 0.49835342770294 22.990 18 Na 0.65770399049892 0.71223639864379 0.74507507561228 22.990 19 Na 0.84229600950108 0.21223639864379 0.24507507561228 22.990 20 Na 0.15770399049892 0.78776360135621 0.74507507561228 22.990 21 Na 0.40928091011002 0.75055200390672 0.99835342770294 22.990 22 Na 0.09071908988998 0.25055200390672 0.49835342770294 22.990 23 Na 0.90928091011002 0.74944799609328 0.99835342770294 22.990 24 Na 0.34229600950109 0.28776360135621 0.24507507561228 22.990 25 Si 0.59450102403272 0.19867267158317 0.99611685243099 28.085 26 Si 0.09450102403272 0.30132732841684 0.99611685243099 28.085 27 Si 0.40549897596728 0.80132732841683 0.49611685243099 28.085 28 Si 0.90549897596728 0.69867267158317 0.49611685243099 28.085 29 Zn 0.65631808834841 0.70286859532731 0.24748536072336 65.380 30 Zn 0.34368191165159 0.29713140467269 0.74748536072337 65.380 31 Zn 0.15631808834841 0.79713140467269 0.24748536072336 65.380 32 Zn 0.84368191165159 0.20286859532731 0.74748536072337 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.877935689999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.521947359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.174116079999997 Atomic positions (fractional): 1 O 0.44722197738334 0.13291202640808 0.48532841046344 15.999 > 1 2 O 0.44722197738334 0.63291202640808 0.48532841046344 15.999 > 1 3 O 0.44722197738334 0.13291202640808 0.98532841046344 15.999 > 1 4 O 0.44722197738334 0.63291202640808 0.98532841046344 15.999 > 1 5 O 0.55277802261666 0.36708797359192 0.23532841046344 15.999 > 5 6 O 0.55277802261666 0.86708797359192 0.23532841046344 15.999 > 5 7 O 0.55277802261666 0.36708797359192 0.73532841046344 15.999 > 5 8 O 0.55277802261666 0.86708797359192 0.73532841046344 15.999 > 5 9 O 0.94722197738334 0.11708797359192 0.48532841046344 15.999 > 9 10 O 0.94722197738334 0.61708797359192 0.48532841046344 15.999 > 9 11 O 0.94722197738334 0.11708797359192 0.98532841046344 15.999 > 9 12 O 0.94722197738334 0.61708797359192 0.98532841046344 15.999 > 9 13 O 0.05277802261666 0.38291202640808 0.23532841046344 15.999 > 13 14 O 0.05277802261666 0.88291202640808 0.23532841046344 15.999 > 13 15 O 0.05277802261666 0.38291202640808 0.73532841046344 15.999 > 13 16 O 0.05277802261666 0.88291202640808 0.73532841046344 15.999 > 13 17 O 0.32975818411260 0.35916251700973 0.15187392645042 15.999 > 17 18 O 0.32975818411260 0.85916251700973 0.15187392645042 15.999 > 17 19 O 0.32975818411260 0.35916251700973 0.65187392645042 15.999 > 17 20 O 0.32975818411260 0.85916251700973 0.65187392645042 15.999 > 17 21 O 0.67024181588740 0.14083748299027 0.40187392645042 15.999 > 21 22 O 0.67024181588740 0.64083748299027 0.40187392645042 15.999 > 21 23 O 0.67024181588740 0.14083748299027 0.90187392645042 15.999 > 21 24 O 0.67024181588740 0.64083748299027 0.90187392645042 15.999 > 21 25 O 0.82975818411260 0.39083748299027 0.15187392645042 15.999 > 25 26 O 0.82975818411260 0.89083748299027 0.15187392645042 15.999 > 25 27 O 0.82975818411260 0.39083748299027 0.65187392645042 15.999 > 25 28 O 0.82975818411260 0.89083748299027 0.65187392645042 15.999 > 25 29 O 0.17024181588740 0.10916251700973 0.40187392645042 15.999 > 29 30 O 0.17024181588740 0.60916251700973 0.40187392645042 15.999 > 29 31 O 0.17024181588740 0.10916251700973 0.90187392645042 15.999 > 29 32 O 0.17024181588740 0.60916251700973 0.90187392645042 15.999 > 29 33 O 0.60920485268852 0.44435030659834 0.01173428367454 15.999 > 33 34 O 0.60920485268852 0.94435030659834 0.01173428367454 15.999 > 33 35 O 0.60920485268852 0.44435030659834 0.51173428367454 15.999 > 33 36 O 0.60920485268852 0.94435030659834 0.51173428367454 15.999 > 33 37 O 0.39079514731148 0.05564969340166 0.26173428367454 15.999 > 37 38 O 0.39079514731148 0.55564969340166 0.26173428367454 15.999 > 37 39 O 0.39079514731148 0.05564969340166 0.76173428367454 15.999 > 37 40 O 0.39079514731148 0.55564969340166 0.76173428367454 15.999 > 37 41 O 0.10920485268852 0.30564969340166 0.01173428367454 15.999 > 41 42 O 0.10920485268852 0.80564969340166 0.01173428367454 15.999 > 41 43 O 0.10920485268852 0.30564969340166 0.51173428367454 15.999 > 41 44 O 0.10920485268852 0.80564969340166 0.51173428367454 15.999 > 41 45 O 0.14606338681518 0.08126686788465 0.09404804117681 15.999 > 45 46 O 0.14606338681518 0.58126686788465 0.09404804117681 15.999 > 45 47 O 0.14606338681518 0.08126686788465 0.59404804117681 15.999 > 45 48 O 0.14606338681518 0.58126686788465 0.59404804117681 15.999 > 45 49 O 0.35393661318482 0.33126686788465 0.34404804117681 15.999 > 49 50 O 0.35393661318482 0.83126686788465 0.34404804117681 15.999 > 49 51 O 0.35393661318482 0.33126686788465 0.84404804117681 15.999 > 49 52 O 0.35393661318482 0.83126686788465 0.84404804117681 15.999 > 49 53 O 0.64606338681518 0.16873313211535 0.09404804117681 15.999 > 53 54 O 0.64606338681518 0.66873313211535 0.09404804117681 15.999 > 53 55 O 0.64606338681518 0.16873313211535 0.59404804117681 15.999 > 53 56 O 0.64606338681518 0.66873313211535 0.59404804117681 15.999 > 53 57 O 0.85393661318482 0.41873313211535 0.34404804117681 15.999 > 57 58 O 0.85393661318482 0.91873313211535 0.34404804117681 15.999 > 57 59 O 0.85393661318482 0.41873313211535 0.84404804117681 15.999 > 57 60 O 0.85393661318482 0.91873313211535 0.84404804117681 15.999 > 57 61 O 0.89079514731148 0.19435030659834 0.26173428367454 15.999 > 61 62 O 0.89079514731148 0.69435030659834 0.26173428367454 15.999 > 61 63 O 0.89079514731148 0.19435030659834 0.76173428367454 15.999 > 61 64 O 0.89079514731148 0.69435030659834 0.76173428367454 15.999 > 61 65 Na 0.59071908988998 0.12472399804664 0.24917671385147 22.990 > 65 66 Na 0.59071908988998 0.62472399804664 0.24917671385147 22.990 > 65 67 Na 0.59071908988998 0.12472399804664 0.74917671385147 22.990 > 65 68 Na 0.59071908988998 0.62472399804664 0.74917671385147 22.990 > 65 69 Na 0.65770399049892 0.35611819932190 0.37253753780614 22.990 > 69 70 Na 0.65770399049892 0.85611819932190 0.37253753780614 22.990 > 69 71 Na 0.65770399049892 0.35611819932190 0.87253753780614 22.990 > 69 72 Na 0.65770399049892 0.85611819932190 0.87253753780614 22.990 > 69 73 Na 0.84229600950108 0.10611819932190 0.12253753780614 22.990 > 73 74 Na 0.84229600950108 0.60611819932190 0.12253753780614 22.990 > 73 75 Na 0.84229600950108 0.10611819932190 0.62253753780614 22.990 > 73 76 Na 0.84229600950108 0.60611819932190 0.62253753780614 22.990 > 73 77 Na 0.15770399049892 0.39388180067810 0.37253753780614 22.990 > 77 78 Na 0.15770399049892 0.89388180067810 0.37253753780614 22.990 > 77 79 Na 0.15770399049892 0.39388180067810 0.87253753780614 22.990 > 77 80 Na 0.15770399049892 0.89388180067810 0.87253753780614 22.990 > 77 81 Na 0.40928091011002 0.37527600195336 0.49917671385147 22.990 > 81 82 Na 0.40928091011002 0.87527600195336 0.49917671385147 22.990 > 81 83 Na 0.40928091011002 0.37527600195336 0.99917671385147 22.990 > 81 84 Na 0.40928091011002 0.87527600195336 0.99917671385147 22.990 > 81 85 Na 0.09071908988998 0.12527600195336 0.24917671385147 22.990 > 85 86 Na 0.09071908988998 0.62527600195336 0.24917671385147 22.990 > 85 87 Na 0.09071908988998 0.12527600195336 0.74917671385147 22.990 > 85 88 Na 0.09071908988998 0.62527600195336 0.74917671385147 22.990 > 85 89 Na 0.90928091011002 0.37472399804664 0.49917671385147 22.990 > 89 90 Na 0.90928091011002 0.87472399804664 0.49917671385147 22.990 > 89 91 Na 0.90928091011002 0.37472399804664 0.99917671385147 22.990 > 89 92 Na 0.90928091011002 0.87472399804664 0.99917671385147 22.990 > 89 93 Na 0.34229600950109 0.14388180067810 0.12253753780614 22.990 > 93 94 Na 0.34229600950109 0.64388180067810 0.12253753780614 22.990 > 93 95 Na 0.34229600950109 0.14388180067810 0.62253753780614 22.990 > 93 96 Na 0.34229600950109 0.64388180067810 0.62253753780614 22.990 > 93 97 Si 0.59450102403272 0.09933633579158 0.49805842621550 28.085 > 97 98 Si 0.59450102403272 0.59933633579158 0.49805842621550 28.085 > 97 99 Si 0.59450102403272 0.09933633579158 0.99805842621550 28.085 > 97 100 Si 0.59450102403272 0.59933633579158 0.99805842621550 28.085 > 97 101 Si 0.09450102403272 0.15066366420842 0.49805842621550 28.085 > 101 102 Si 0.09450102403272 0.65066366420842 0.49805842621550 28.085 > 101 103 Si 0.09450102403272 0.15066366420842 0.99805842621550 28.085 > 101 104 Si 0.09450102403272 0.65066366420842 0.99805842621550 28.085 > 101 105 Si 0.40549897596728 0.40066366420842 0.24805842621550 28.085 > 105 106 Si 0.40549897596728 0.90066366420842 0.24805842621550 28.085 > 105 107 Si 0.40549897596728 0.40066366420842 0.74805842621550 28.085 > 105 108 Si 0.40549897596728 0.90066366420842 0.74805842621550 28.085 > 105 109 Si 0.90549897596728 0.34933633579158 0.24805842621550 28.085 > 109 110 Si 0.90549897596728 0.84933633579158 0.24805842621550 28.085 > 109 111 Si 0.90549897596728 0.34933633579158 0.74805842621550 28.085 > 109 112 Si 0.90549897596728 0.84933633579158 0.74805842621550 28.085 > 109 113 Zn 0.65631808834841 0.35143429766366 0.12374268036168 65.380 > 113 114 Zn 0.65631808834841 0.85143429766366 0.12374268036168 65.380 > 113 115 Zn 0.65631808834841 0.35143429766366 0.62374268036168 65.380 > 113 116 Zn 0.65631808834841 0.85143429766366 0.62374268036168 65.380 > 113 117 Zn 0.34368191165159 0.14856570233634 0.37374268036168 65.380 > 117 118 Zn 0.34368191165159 0.64856570233634 0.37374268036168 65.380 > 117 119 Zn 0.34368191165159 0.14856570233634 0.87374268036168 65.380 > 117 120 Zn 0.34368191165159 0.64856570233634 0.87374268036168 65.380 > 117 121 Zn 0.15631808834841 0.39856570233634 0.12374268036168 65.380 > 121 122 Zn 0.15631808834841 0.89856570233634 0.12374268036168 65.380 > 121 123 Zn 0.15631808834841 0.39856570233634 0.62374268036168 65.380 > 121 124 Zn 0.15631808834841 0.89856570233634 0.62374268036168 65.380 > 121 125 Zn 0.84368191165159 0.10143429766366 0.37374268036168 65.380 > 125 126 Zn 0.84368191165159 0.60143429766366 0.37374268036168 65.380 > 125 127 Zn 0.84368191165159 0.10143429766366 0.87374268036168 65.380 > 125 128 Zn 0.84368191165159 0.60143429766366 0.87374268036168 65.380 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8188272 0.0000000 0.0000000 0.0000000 2.7951241 0.0000000 0.0000000 0.0000000 2.7535783 -------------------------- Born effective charges -------------------------- 1 O -2.3802556 0.2251024 -0.2934805 0.2206417 -1.3076927 0.0259690 -0.4752342 0.1447066 -1.5566107 2 O -2.3802556 0.2251024 0.2934805 0.2206417 -1.3076927 -0.0259690 0.4752342 -0.1447066 -1.5566107 3 O -2.3802556 -0.2251024 -0.2934805 -0.2206417 -1.3076927 -0.0259690 -0.4752342 -0.1447066 -1.5566107 4 O -2.3802556 -0.2251024 0.2934805 -0.2206417 -1.3076927 0.0259690 0.4752342 0.1447066 -1.5566107 5 O -1.9988919 -0.0387318 -0.6053087 -0.0493796 -1.3288250 -0.1340423 -0.4936862 -0.2085668 -1.8524393 6 O -1.9988919 -0.0387318 0.6053087 -0.0493796 -1.3288250 0.1340423 0.4936862 0.2085668 -1.8524393 7 O -1.9988919 0.0387318 -0.6053087 0.0493796 -1.3288250 0.1340423 -0.4936862 0.2085668 -1.8524393 8 O -1.9988919 0.0387318 0.6053087 0.0493796 -1.3288250 -0.1340423 0.4936862 -0.2085668 -1.8524393 9 O -1.2537678 0.1461341 -0.0368575 0.1332687 -2.3569606 0.3106864 -0.1800691 0.4543120 -1.5710153 10 O -1.2537678 0.1461341 0.0368575 0.1332687 -2.3569606 -0.3106864 0.1800691 -0.4543120 -1.5710153 11 O -1.2537678 -0.1461341 -0.0368575 -0.1332687 -2.3569606 -0.3106864 -0.1800691 -0.4543120 -1.5710153 12 O -1.3511170 0.1334606 -0.1724178 0.2042735 -1.9550640 0.5760622 -0.3233784 0.4568940 -1.8630952 13 O -1.3511170 -0.1334606 0.1724178 -0.2042735 -1.9550640 0.5760622 0.3233784 0.4568940 -1.8630952 14 O -1.3511170 -0.1334606 -0.1724178 -0.2042735 -1.9550640 -0.5760622 -0.3233784 -0.4568940 -1.8630952 15 O -1.3511170 0.1334606 0.1724178 0.2042735 -1.9550640 -0.5760622 0.3233784 -0.4568940 -1.8630952 16 O -1.2537678 -0.1461341 0.0368575 -0.1332687 -2.3569606 0.3106864 0.1800691 0.4543120 -1.5710153 17 Na 1.0519911 0.0111995 0.0289035 0.0409635 1.1154119 -0.0345638 -0.0108346 -0.0244849 1.0946174 18 Na 1.0240046 0.0058130 0.0035936 0.0283492 1.0493846 0.0026012 -0.0170211 0.0086568 1.0215911 19 Na 1.0240046 -0.0058130 -0.0035936 -0.0283492 1.0493846 0.0026012 0.0170211 0.0086568 1.0215911 20 Na 1.0240046 -0.0058130 0.0035936 -0.0283492 1.0493846 -0.0026012 -0.0170211 -0.0086568 1.0215911 21 Na 1.0519911 0.0111995 -0.0289035 0.0409635 1.1154119 0.0345638 0.0108346 0.0244849 1.0946174 22 Na 1.0519911 -0.0111995 0.0289035 -0.0409635 1.1154119 0.0345638 -0.0108346 0.0244849 1.0946174 23 Na 1.0519911 -0.0111995 -0.0289035 -0.0409635 1.1154119 -0.0345638 0.0108346 -0.0244849 1.0946174 24 Na 1.0240046 0.0058130 -0.0035936 0.0283492 1.0493846 -0.0026012 0.0170211 -0.0086568 1.0215911 25 Si 2.8703337 -0.0658046 -0.3453516 0.0480098 2.8091849 0.3460573 0.2999006 -0.3546755 2.7891569 26 Si 2.8703337 0.0658046 -0.3453516 -0.0480098 2.8091849 -0.3460573 0.2999006 0.3546755 2.7891569 27 Si 2.8703337 -0.0658046 0.3453516 0.0480098 2.8091849 -0.3460573 -0.2999006 0.3546755 2.7891569 28 Si 2.8703337 0.0658046 0.3453516 -0.0480098 2.8091849 0.3460573 -0.2999006 -0.3546755 2.7891569 29 Zn 2.0377031 0.0607289 -0.0884593 -0.0683734 1.9745610 -0.1084527 0.1345018 0.1029639 1.9377952 30 Zn 2.0377031 0.0607289 0.0884593 -0.0683734 1.9745610 0.1084527 -0.1345018 -0.1029639 1.9377952 31 Zn 2.0377031 -0.0607289 -0.0884593 0.0683734 1.9745610 0.1084527 0.1345018 -0.1029639 1.9377952 32 Zn 2.0377031 -0.0607289 0.0884593 0.0683734 1.9745610 -0.1084527 -0.1345018 0.1029639 1.9377952 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 10 7 ] 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: 0.56, Number of G-points: 287, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 -0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 -0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 -0.000) 0.000 2.920 ( 0.000 0.000 -0.000) 0.000 3.396 ( 0.000 0.000 -0.000) 0.000 3.474 ( 0.000 0.000 -0.000) 0.000 3.539 ( 0.000 0.000 -0.000) 0.000 3.627 ( 0.000 0.000 -0.000) 0.000 3.698 ( 0.000 0.000 -0.000) 0.000 3.834 ( 0.000 0.000 -0.000) 0.000 4.166 ( 0.000 0.000 -0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 -0.000) 0.000 5.118 ( 0.000 0.000 -0.000) 0.000 5.228 ( 0.000 0.000 -0.000) 0.000 5.258 ( 0.000 0.000 -0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.428 ( 0.000 0.000 0.000) 0.000 5.788 ( 0.000 0.000 -0.000) 0.000 5.833 ( 0.000 0.000 -0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 6.038 ( 0.000 0.000 -0.000) 0.000 6.263 ( 0.000 0.000 0.000) 0.000 6.270 ( 0.000 0.000 -0.000) 0.000 6.558 ( 0.000 0.000 0.000) 0.000 6.847 ( 0.000 0.000 0.000) 0.000 6.895 ( 0.000 0.000 -0.000) 0.000 7.235 ( 0.000 0.000 0.000) 0.000 7.301 ( 0.000 0.000 0.000) 0.000 7.437 ( 0.000 0.000 0.000) 0.000 7.559 ( 0.000 0.000 0.000) 0.000 7.598 ( 0.000 0.000 0.000) 0.000 7.614 ( 0.000 0.000 -0.000) 0.000 7.771 ( 0.000 0.000 0.000) 0.000 7.788 ( 0.000 0.000 0.000) 0.000 8.037 ( 0.000 0.000 0.000) 0.000 8.083 ( 0.000 0.000 0.000) 0.000 8.534 ( 0.000 0.000 -0.000) 0.000 8.691 ( 0.000 0.000 -0.000) 0.000 9.111 ( 0.000 0.000 -0.000) 0.000 9.138 ( 0.000 0.000 0.000) 0.000 9.683 ( 0.000 0.000 0.000) 0.000 9.909 ( 0.000 0.000 0.000) 0.000 9.964 ( 0.000 0.000 -0.000) 0.000 10.037 ( 0.000 0.000 0.000) 0.000 10.210 ( 0.000 0.000 -0.000) 0.000 10.338 ( 0.000 0.000 -0.000) 0.000 10.398 ( 0.000 0.000 -0.000) 0.000 10.479 ( 0.000 0.000 0.000) 0.000 10.575 ( 0.000 0.000 0.000) 0.000 10.790 ( 0.000 0.000 0.000) 0.000 10.993 ( 0.000 0.000 0.000) 0.000 11.136 ( 0.000 0.000 0.000) 0.000 11.233 ( 0.000 0.000 0.000) 0.000 13.221 ( 0.000 0.000 0.000) 0.000 13.261 ( 0.000 0.000 0.000) 0.000 13.339 ( 0.000 0.000 -0.000) 0.000 13.606 ( 0.000 0.000 0.000) 0.000 15.023 ( 0.000 0.000 -0.000) 0.000 15.107 ( 0.000 0.000 0.000) 0.000 15.270 ( 0.000 0.000 0.000) 0.000 15.296 ( 0.000 0.000 0.000) 0.000 15.375 ( 0.000 0.000 -0.000) 0.000 15.561 ( 0.000 0.000 0.000) 0.000 15.600 ( 0.000 0.000 0.000) 0.000 16.004 ( 0.000 0.000 -0.000) 0.000 16.150 ( 0.000 0.000 0.000) 0.000 16.301 ( 0.000 0.000 -0.000) 0.000 16.708 ( 0.000 0.000 0.000) 0.000 16.870 ( 0.000 0.000 0.000) 0.000 24.808 ( 0.000 0.000 -0.000) 0.000 24.819 ( 0.000 0.000 0.000) 0.000 24.954 ( 0.000 0.000 0.000) 0.000 25.009 ( 0.000 0.000 0.000) 0.000 25.692 ( 0.000 0.000 -0.000) 0.000 25.884 ( 0.000 0.000 0.000) 0.000 26.047 ( 0.000 0.000 0.000) 0.000 26.219 ( 0.000 0.000 -0.000) 0.000 26.236 ( 0.000 0.000 0.000) 0.000 26.365 ( 0.000 0.000 0.000) 0.000 26.392 ( 0.000 0.000 0.000) 0.000 26.528 ( 0.000 0.000 -0.000) 0.000 26.536 ( 0.000 0.000 -0.000) 0.000 27.843 ( 0.000 0.000 0.000) 0.000 28.310 ( 0.000 0.000 0.000) 0.000 29.063 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 24.751 0.000 0.000) 24.751 0.695 ( 37.475 0.000 0.000) 37.475 1.041 ( 52.648 0.000 0.000) 52.648 1.645 ( -10.836 0.000 0.000) 10.836 1.932 ( 13.252 0.000 0.000) 13.252 2.261 ( 7.525 0.000 0.000) 7.525 2.353 ( -9.825 0.000 0.000) 9.825 2.465 ( -3.481 0.000 0.000) 3.481 2.590 ( 12.448 0.000 0.000) 12.448 2.734 ( 3.352 0.000 0.000) 3.352 2.819 ( 3.032 0.000 0.000) 3.032 2.928 ( 1.046 0.000 0.000) 1.046 3.301 ( -7.650 0.000 0.000) 7.650 3.429 ( -3.292 0.000 0.000) 3.292 3.479 ( -4.952 0.000 0.000) 4.952 3.705 ( -2.473 0.000 0.000) 2.473 3.803 ( 14.486 0.000 0.000) 14.486 3.845 ( 0.568 0.000 0.000) 0.568 4.185 ( -7.786 0.000 0.000) 7.786 4.270 ( 9.589 0.000 0.000) 9.589 4.619 ( -11.874 0.000 0.000) 11.874 4.786 ( 0.757 0.000 0.000) 0.757 4.974 ( -14.441 0.000 0.000) 14.441 5.160 ( -8.347 0.000 0.000) 8.347 5.202 ( -7.045 0.000 0.000) 7.045 5.243 ( -5.009 0.000 0.000) 5.009 5.341 ( -5.035 0.000 0.000) 5.035 5.376 ( -0.089 0.000 0.000) 0.089 5.705 ( -6.302 0.000 0.000) 6.302 5.805 ( -5.462 0.000 0.000) 5.462 5.924 ( -1.562 0.000 0.000) 1.562 6.040 ( -0.575 0.000 0.000) 0.575 6.273 ( 0.644 0.000 0.000) 0.644 6.279 ( -0.297 0.000 0.000) 0.297 6.580 ( 5.946 0.000 0.000) 5.946 6.905 ( 0.123 0.000 0.000) 0.123 7.018 ( 12.651 0.000 0.000) 12.651 7.316 ( 0.852 0.000 0.000) 0.852 7.477 ( 3.100 0.000 0.000) 3.100 7.523 ( 0.284 0.000 0.000) 0.284 7.572 ( 2.374 0.000 0.000) 2.374 7.617 ( 0.756 0.000 0.000) 0.756 7.638 ( 4.528 0.000 0.000) 4.528 7.773 ( 1.115 0.000 0.000) 1.115 8.017 ( -2.224 0.000 0.000) 2.224 8.052 ( -2.813 0.000 0.000) 2.813 8.101 ( 7.580 0.000 0.000) 7.580 8.525 ( -1.554 0.000 0.000) 1.554 9.095 ( -1.390 0.000 0.000) 1.390 9.131 ( -0.826 0.000 0.000) 0.826 9.707 ( 2.754 0.000 0.000) 2.754 9.876 ( -0.858 0.000 0.000) 0.858 9.954 ( -1.075 0.000 0.000) 1.075 10.013 ( -3.241 0.000 0.000) 3.241 10.158 ( 3.435 0.000 0.000) 3.435 10.227 ( 1.780 0.000 0.000) 1.780 10.321 ( -1.731 0.000 0.000) 1.731 10.394 ( -0.781 0.000 0.000) 0.781 10.476 ( -0.054 0.000 0.000) 0.054 10.565 ( -1.532 0.000 0.000) 1.532 10.904 ( -0.511 0.000 0.000) 0.511 10.962 ( -2.612 0.000 0.000) 2.612 11.162 ( 2.200 0.000 0.000) 2.200 11.231 ( -0.228 0.000 0.000) 0.228 13.231 ( 1.113 0.000 0.000) 1.113 13.327 ( -1.218 0.000 0.000) 1.218 13.590 ( 0.092 0.000 0.000) 0.092 13.604 ( -0.200 0.000 0.000) 0.200 15.030 ( 0.786 0.000 0.000) 0.786 15.096 ( -1.102 0.000 0.000) 1.102 15.272 ( 0.128 0.000 0.000) 0.128 15.294 ( -0.860 0.000 0.000) 0.860 15.567 ( 0.626 0.000 0.000) 0.626 15.600 ( -0.056 0.000 0.000) 0.056 15.868 ( 2.317 0.000 0.000) 2.317 15.998 ( -0.772 0.000 0.000) 0.772 16.154 ( 0.535 0.000 0.000) 0.535 16.270 ( -2.927 0.000 0.000) 2.927 16.739 ( 2.983 0.000 0.000) 2.983 16.900 ( -1.407 0.000 0.000) 1.407 24.809 ( -0.281 0.000 0.000) 0.281 24.813 ( -0.467 0.000 0.000) 0.467 24.963 ( 0.918 0.000 0.000) 0.918 25.007 ( -0.256 0.000 0.000) 0.256 25.719 ( 2.754 0.000 0.000) 2.754 25.872 ( -1.285 0.000 0.000) 1.285 26.061 ( 1.558 0.000 0.000) 1.558 26.208 ( -1.414 0.000 0.000) 1.414 26.361 ( -0.268 0.000 0.000) 0.268 26.383 ( -0.426 0.000 0.000) 0.426 26.528 ( 0.065 0.000 0.000) 0.065 26.535 ( -0.098 0.000 0.000) 0.098 27.847 ( 0.498 0.000 0.000) 0.498 27.903 ( -0.854 0.000 0.000) 0.854 29.071 ( 0.863 0.000 0.000) 0.863 29.148 ( -1.056 0.000 0.000) 1.056 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 23.204 0.000 0.000) 23.204 1.293 ( -14.655 0.000 0.000) 14.655 1.367 ( 30.758 0.000 0.000) 30.758 1.944 ( 33.318 0.000 0.000) 33.318 1.947 ( -27.275 0.000 0.000) 27.275 2.190 ( 5.435 0.000 0.000) 5.435 2.381 ( 4.870 0.000 0.000) 4.870 2.416 ( -1.483 0.000 0.000) 1.483 2.804 ( 7.522 0.000 0.000) 7.522 2.852 ( 4.664 0.000 0.000) 4.664 2.967 ( 14.219 0.000 0.000) 14.219 2.968 ( 3.480 0.000 0.000) 3.480 3.111 ( -11.740 0.000 0.000) 11.740 3.280 ( -16.096 0.000 0.000) 16.096 3.447 ( 2.484 0.000 0.000) 2.484 3.560 ( -9.660 0.000 0.000) 9.660 3.894 ( 5.531 0.000 0.000) 5.531 4.022 ( -6.643 0.000 0.000) 6.643 4.088 ( 13.015 0.000 0.000) 13.015 4.307 ( -9.124 0.000 0.000) 9.124 4.529 ( 5.462 0.000 0.000) 5.462 4.685 ( -13.607 0.000 0.000) 13.607 4.844 ( 5.075 0.000 0.000) 5.075 5.013 ( -12.098 0.000 0.000) 12.098 5.017 ( -0.712 0.000 0.000) 0.712 5.122 ( -7.796 0.000 0.000) 7.796 5.321 ( 1.774 0.000 0.000) 1.774 5.365 ( -1.835 0.000 0.000) 1.835 5.628 ( -1.473 0.000 0.000) 1.473 5.667 ( -6.092 0.000 0.000) 6.092 5.952 ( 2.995 0.000 0.000) 2.995 6.008 ( -2.713 0.000 0.000) 2.713 6.275 ( 0.125 0.000 0.000) 0.125 6.278 ( -0.054 0.000 0.000) 0.054 6.734 ( 8.820 0.000 0.000) 8.820 6.865 ( -4.869 0.000 0.000) 4.869 7.211 ( 7.738 0.000 0.000) 7.738 7.305 ( -2.613 0.000 0.000) 2.613 7.512 ( 0.749 0.000 0.000) 0.749 7.518 ( -0.220 0.000 0.000) 0.220 7.617 ( 1.494 0.000 0.000) 1.494 7.626 ( 0.222 0.000 0.000) 0.222 7.770 ( 7.971 0.000 0.000) 7.971 7.822 ( 3.000 0.000 0.000) 3.000 7.960 ( -3.403 0.000 0.000) 3.403 7.968 ( -5.040 0.000 0.000) 5.040 8.282 ( 10.670 0.000 0.000) 10.670 8.452 ( -6.851 0.000 0.000) 6.851 9.081 ( 0.402 0.000 0.000) 0.402 9.106 ( -1.766 0.000 0.000) 1.766 9.783 ( 5.142 0.000 0.000) 5.142 9.861 ( -1.793 0.000 0.000) 1.793 9.929 ( -1.320 0.000 0.000) 1.320 9.936 ( -3.427 0.000 0.000) 3.427 10.226 ( 3.300 0.000 0.000) 3.300 10.280 ( -2.628 0.000 0.000) 2.628 10.281 ( 4.094 0.000 0.000) 4.094 10.356 ( -3.434 0.000 0.000) 3.434 10.490 ( 1.628 0.000 0.000) 1.628 10.528 ( -2.288 0.000 0.000) 2.288 10.900 ( 0.230 0.000 0.000) 0.230 10.918 ( -1.822 0.000 0.000) 1.822 11.200 ( 1.689 0.000 0.000) 1.689 11.222 ( -0.790 0.000 0.000) 0.790 13.260 ( 1.903 0.000 0.000) 1.903 13.297 ( -1.982 0.000 0.000) 1.982 13.593 ( 0.272 0.000 0.000) 0.272 13.599 ( -0.325 0.000 0.000) 0.325 15.049 ( 1.181 0.000 0.000) 1.181 15.072 ( -1.339 0.000 0.000) 1.339 15.274 ( 0.144 0.000 0.000) 0.144 15.280 ( -0.591 0.000 0.000) 0.591 15.581 ( 0.846 0.000 0.000) 0.846 15.595 ( -0.550 0.000 0.000) 0.550 15.921 ( 3.181 0.000 0.000) 3.181 15.972 ( -2.127 0.000 0.000) 2.127 16.172 ( 1.483 0.000 0.000) 1.483 16.212 ( -2.909 0.000 0.000) 2.909 16.803 ( 3.555 0.000 0.000) 3.555 16.861 ( -2.720 0.000 0.000) 2.720 24.805 ( -0.149 0.000 0.000) 0.149 24.806 ( -0.275 0.000 0.000) 0.275 24.982 ( 1.047 0.000 0.000) 1.047 24.998 ( -0.675 0.000 0.000) 0.675 25.780 ( 3.495 0.000 0.000) 3.495 25.837 ( -2.547 0.000 0.000) 2.547 26.104 ( 3.034 0.000 0.000) 3.034 26.164 ( -3.150 0.000 0.000) 3.150 26.362 ( 0.406 0.000 0.000) 0.406 26.373 ( -0.674 0.000 0.000) 0.674 26.530 ( 0.119 0.000 0.000) 0.119 26.533 ( -0.139 0.000 0.000) 0.139 27.862 ( 1.024 0.000 0.000) 1.024 27.883 ( -1.242 0.000 0.000) 1.242 29.093 ( 1.488 0.000 0.000) 1.488 29.123 ( -1.608 0.000 0.000) 1.608 ======================= Grid point 5 (4/72) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 0.000 20.755 0.000) 20.755 0.732 ( 0.000 38.024 0.000) 38.024 1.081 ( 0.000 55.220 0.000) 55.220 1.712 ( 0.000 1.071 0.000) 1.071 1.983 ( 0.000 10.101 0.000) 10.101 2.116 ( 0.000 -2.336 0.000) 2.336 2.305 ( 0.000 0.035 0.000) 0.035 2.490 ( 0.000 2.628 0.000) 2.628 2.589 ( 0.000 7.796 0.000) 7.796 2.768 ( 0.000 3.559 0.000) 3.559 2.878 ( 0.000 6.415 0.000) 6.415 3.351 ( 0.000 -3.503 0.000) 3.503 3.383 ( 0.000 -14.635 0.000) 14.635 3.444 ( 0.000 -2.276 0.000) 2.276 3.585 ( 0.000 4.347 0.000) 4.347 3.747 ( 0.000 -4.721 0.000) 4.721 3.823 ( 0.000 3.335 0.000) 3.335 4.000 ( 0.000 2.820 0.000) 2.820 4.196 ( 0.000 2.272 0.000) 2.272 4.323 ( 0.000 5.669 0.000) 5.669 4.692 ( 0.000 -12.043 0.000) 12.043 4.782 ( 0.000 -4.644 0.000) 4.644 4.916 ( 0.000 -15.011 0.000) 15.011 5.072 ( 0.000 -9.235 0.000) 9.235 5.198 ( 0.000 -3.588 0.000) 3.588 5.283 ( 0.000 -5.794 0.000) 5.794 5.431 ( 0.000 -2.039 0.000) 2.039 5.484 ( 0.000 7.380 0.000) 7.380 5.818 ( 0.000 0.176 0.000) 0.176 5.899 ( 0.000 4.633 0.000) 4.633 5.952 ( 0.000 0.010 0.000) 0.010 6.042 ( 0.000 -7.145 0.000) 7.145 6.209 ( 0.000 -3.592 0.000) 3.592 6.347 ( 0.000 6.526 0.000) 6.526 6.745 ( 0.000 -6.303 0.000) 6.303 6.875 ( 0.000 -0.376 0.000) 0.376 6.964 ( 0.000 3.376 0.000) 3.376 7.242 ( 0.000 -6.003 0.000) 6.003 7.327 ( 0.000 7.693 0.000) 7.693 7.435 ( 0.000 -7.549 0.000) 7.549 7.571 ( 0.000 0.886 0.000) 0.886 7.596 ( 0.000 -0.255 0.000) 0.255 7.721 ( 0.000 -0.384 0.000) 0.384 7.783 ( 0.000 -1.811 0.000) 1.811 7.878 ( 0.000 -4.981 0.000) 4.981 7.893 ( 0.000 8.947 0.000) 8.947 8.264 ( 0.000 9.275 0.000) 9.275 8.731 ( 0.000 4.002 0.000) 4.002 8.909 ( 0.000 -11.303 0.000) 11.303 9.165 ( 0.000 2.417 0.000) 2.417 9.633 ( 0.000 -4.955 0.000) 4.955 9.759 ( 0.000 -4.152 0.000) 4.152 9.917 ( 0.000 0.801 0.000) 0.801 9.979 ( 0.000 -1.719 0.000) 1.719 10.049 ( 0.000 2.065 0.000) 2.065 10.299 ( 0.000 8.073 0.000) 8.073 10.394 ( 0.000 -5.062 0.000) 5.062 10.427 ( 0.000 2.209 0.000) 2.209 10.510 ( 0.000 8.320 0.000) 8.320 10.653 ( 0.000 5.016 0.000) 5.016 10.815 ( 0.000 2.505 0.000) 2.505 11.015 ( 0.000 -0.978 0.000) 0.978 11.137 ( 0.000 0.148 0.000) 0.148 11.257 ( 0.000 2.162 0.000) 2.162 13.223 ( 0.000 -3.581 0.000) 3.581 13.261 ( 0.000 -5.848 0.000) 5.848 13.498 ( 0.000 4.388 0.000) 4.388 13.637 ( 0.000 2.951 0.000) 2.951 15.036 ( 0.000 1.363 0.000) 1.363 15.118 ( 0.000 0.964 0.000) 0.964 15.303 ( 0.000 0.954 0.000) 0.954 15.371 ( 0.000 -0.375 0.000) 0.375 15.406 ( 0.000 0.136 0.000) 0.136 15.607 ( 0.000 0.845 0.000) 0.845 15.953 ( 0.000 0.296 0.000) 0.296 15.974 ( 0.000 -3.056 0.000) 3.056 16.161 ( 0.000 0.988 0.000) 0.988 16.287 ( 0.000 -1.208 0.000) 1.208 16.702 ( 0.000 -1.075 0.000) 1.075 16.858 ( 0.000 -1.296 0.000) 1.296 24.814 ( 0.000 0.563 0.000) 0.563 24.840 ( 0.000 -0.052 0.000) 0.052 24.957 ( 0.000 0.295 0.000) 0.295 25.005 ( 0.000 -0.495 0.000) 0.495 25.719 ( 0.000 2.736 0.000) 2.736 26.064 ( 0.000 1.840 0.000) 1.840 26.171 ( 0.000 -3.286 0.000) 3.286 26.250 ( 0.000 0.661 0.000) 0.661 26.316 ( 0.000 0.373 0.000) 0.373 26.360 ( 0.000 2.101 0.000) 2.101 26.511 ( 0.000 8.097 0.000) 8.097 26.546 ( 0.000 1.803 0.000) 1.803 27.867 ( 0.000 2.743 0.000) 2.743 28.289 ( 0.000 -2.089 0.000) 2.089 28.534 ( 0.000 -1.047 0.000) 1.047 29.054 ( 0.000 -5.939 0.000) 5.939 ======================= Grid point 6 (5/72) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 26.795 19.937 0.000) 33.399 0.998 ( 24.710 26.312 0.000) 36.095 1.303 ( 27.215 33.446 0.000) 43.119 1.704 ( 0.428 8.382 0.000) 8.393 2.068 ( 9.240 11.168 0.000) 14.495 2.212 ( 8.133 -0.943 0.000) 8.187 2.370 ( 2.420 -0.356 0.000) 2.446 2.518 ( -1.065 2.770 0.000) 2.967 2.599 ( 1.837 7.307 0.000) 7.534 2.692 ( -1.550 2.720 0.000) 3.131 2.911 ( 4.534 4.092 0.000) 6.107 3.307 ( -2.149 -0.674 0.000) 2.252 3.371 ( -10.098 -0.041 0.000) 10.098 3.411 ( -9.014 4.598 0.000) 10.119 3.495 ( -7.977 2.566 0.000) 8.379 3.605 ( -5.884 -0.212 0.000) 5.888 3.775 ( 0.843 -2.280 0.000) 2.431 3.880 ( 0.835 2.286 0.000) 2.434 4.206 ( -9.235 1.045 0.000) 9.294 4.315 ( 8.799 3.357 0.000) 9.418 4.626 ( -11.368 -0.302 0.000) 11.372 4.679 ( -3.597 -11.371 0.000) 11.926 4.861 ( -4.508 -13.382 0.000) 14.121 4.968 ( -9.506 -5.582 0.000) 11.023 5.101 ( -4.574 -8.366 0.000) 9.535 5.249 ( -5.610 -1.920 0.000) 5.930 5.310 ( -8.313 -2.741 0.000) 8.753 5.492 ( -1.918 5.930 0.000) 6.232 5.703 ( -7.958 -1.303 0.000) 8.064 5.847 ( -7.350 2.880 0.000) 7.895 5.942 ( 2.036 2.611 0.000) 3.310 6.095 ( 3.609 -4.256 0.000) 5.580 6.209 ( -1.019 -0.789 0.000) 1.289 6.292 ( -4.712 1.363 0.000) 4.905 6.716 ( -0.650 7.428 0.000) 7.457 6.930 ( 3.866 1.114 0.000) 4.024 6.977 ( 8.206 -1.698 0.000) 8.380 7.261 ( 2.543 -5.497 0.000) 6.057 7.424 ( 4.253 -3.354 0.000) 5.417 7.502 ( 4.367 -2.826 0.000) 5.202 7.546 ( -1.120 0.199 0.000) 1.137 7.623 ( 2.928 -0.329 0.000) 2.946 7.655 ( -1.193 2.108 0.000) 2.422 7.810 ( 0.920 -2.513 0.000) 2.676 7.929 ( 2.755 3.291 0.000) 4.292 8.011 ( 6.327 -1.700 0.000) 6.552 8.258 ( -0.013 8.652 0.000) 8.652 8.591 ( -7.243 2.394 0.000) 7.629 9.015 ( 4.768 -4.879 0.000) 6.822 9.209 ( 0.584 4.471 0.000) 4.509 9.651 ( 1.962 -6.085 0.000) 6.393 9.771 ( -0.547 -10.692 0.000) 10.706 9.913 ( -0.203 0.229 0.000) 0.306 9.982 ( -0.911 0.250 0.000) 0.944 10.090 ( 4.588 -1.914 0.000) 4.972 10.298 ( 0.742 6.652 0.000) 6.694 10.372 ( -2.556 -3.517 0.000) 4.348 10.458 ( -1.504 4.807 0.000) 5.037 10.484 ( 1.594 7.331 0.000) 7.503 10.660 ( -1.120 6.121 0.000) 6.223 10.858 ( 3.021 -1.259 0.000) 3.273 10.969 ( -3.019 0.291 0.000) 3.033 11.180 ( 2.622 0.428 0.000) 2.657 11.253 ( -0.445 2.052 0.000) 2.100 13.194 ( -0.188 -3.281 0.000) 3.286 13.279 ( -0.595 -5.363 0.000) 5.396 13.558 ( 3.617 0.851 0.000) 3.716 13.639 ( -0.003 2.622 0.000) 2.622 15.042 ( 0.635 1.255 0.000) 1.407 15.108 ( -1.101 1.021 0.000) 1.502 15.295 ( -0.898 1.389 0.000) 1.655 15.305 ( -2.150 1.222 0.000) 2.473 15.497 ( 4.565 -3.605 0.000) 5.817 15.610 ( -0.031 0.814 0.000) 0.814 15.878 ( -3.134 0.585 0.000) 3.188 15.964 ( -1.214 -3.215 0.000) 3.436 16.166 ( 0.566 0.990 0.000) 1.140 16.271 ( -2.242 -0.346 0.000) 2.268 16.728 ( 2.762 -1.210 0.000) 3.015 16.867 ( -0.259 -2.336 0.000) 2.350 24.810 ( -0.386 0.409 0.000) 0.563 24.821 ( -1.153 0.266 0.000) 1.184 24.965 ( 0.766 0.166 0.000) 0.783 25.002 ( -0.258 -0.491 0.000) 0.555 25.750 ( 3.092 3.015 0.000) 4.319 25.985 ( -6.299 5.137 0.000) 8.128 26.101 ( -1.039 3.857 0.000) 3.995 26.185 ( -1.411 -1.169 0.000) 1.833 26.360 ( 1.484 1.782 0.000) 2.319 26.481 ( 0.215 2.037 0.000) 2.048 26.505 ( 2.916 2.956 0.000) 4.152 26.558 ( 0.769 2.406 0.000) 2.526 27.872 ( 0.622 2.813 0.000) 2.881 28.034 ( -9.181 8.413 0.000) 12.453 28.847 ( 12.138 -15.912 0.000) 20.013 29.048 ( -0.714 -6.903 0.000) 6.940 ======================= Grid point 7 (6/72) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 14.435 26.856 0.000) 30.489 1.463 ( -4.516 15.591 0.000) 16.232 1.526 ( 24.645 15.333 0.000) 29.025 2.028 ( -21.027 8.107 0.000) 22.536 2.086 ( 27.583 15.709 0.000) 31.742 2.306 ( 6.791 9.985 0.000) 12.076 2.430 ( 5.125 5.529 0.000) 7.539 2.457 ( -2.314 4.899 0.000) 5.418 2.713 ( 9.305 -1.537 0.000) 9.431 2.777 ( 4.450 -2.937 0.000) 5.332 3.036 ( 5.218 3.667 0.000) 6.377 3.138 ( -2.246 8.147 0.000) 8.451 3.231 ( -11.214 6.378 0.000) 12.901 3.251 ( -10.909 -1.688 0.000) 11.039 3.406 ( 1.024 -2.492 0.000) 2.694 3.501 ( -8.413 -4.402 0.000) 9.495 3.917 ( 6.720 1.974 0.000) 7.004 3.940 ( 12.692 -12.159 0.000) 17.576 4.033 ( -7.992 -1.579 0.000) 8.147 4.259 ( -16.744 -3.512 0.000) 17.108 4.512 ( 0.712 -5.522 0.000) 5.568 4.565 ( -6.595 -9.112 0.000) 11.248 4.833 ( 2.191 -3.841 0.000) 4.422 4.862 ( -1.062 -6.777 0.000) 6.860 5.059 ( -1.061 -1.054 0.000) 1.496 5.103 ( -6.732 2.055 0.000) 7.039 5.240 ( 1.737 -6.281 0.000) 6.517 5.371 ( -9.777 -1.325 0.000) 9.866 5.639 ( 0.814 0.853 0.000) 1.179 5.706 ( -6.281 1.628 0.000) 6.488 6.009 ( 4.654 5.004 0.000) 6.834 6.098 ( -4.314 6.423 0.000) 7.738 6.196 ( 2.104 -6.164 0.000) 6.514 6.239 ( -2.079 -4.080 0.000) 4.580 6.787 ( 6.103 3.432 0.000) 7.002 6.891 ( -4.493 1.267 0.000) 4.669 7.175 ( 8.329 -3.354 0.000) 8.979 7.270 ( -2.169 -3.631 0.000) 4.230 7.484 ( 1.942 -2.648 0.000) 3.284 7.506 ( -0.964 -1.444 0.000) 1.736 7.598 ( 3.592 -0.926 0.000) 3.709 7.637 ( -1.005 0.968 0.000) 1.395 7.706 ( 5.661 -1.871 0.000) 5.962 7.804 ( -3.279 -2.546 0.000) 4.151 7.989 ( 4.373 5.948 0.000) 7.383 8.057 ( -1.604 3.029 0.000) 3.428 8.312 ( 6.616 3.295 0.000) 7.391 8.458 ( -7.903 0.038 0.000) 7.903 9.098 ( 4.474 1.719 0.000) 4.793 9.174 ( -3.509 5.606 0.000) 6.614 9.695 ( 2.565 -7.885 0.000) 8.292 9.740 ( -2.301 -10.644 0.000) 10.890 9.919 ( 1.106 1.012 0.000) 1.499 9.951 ( -2.077 1.609 0.000) 2.628 10.190 ( 5.789 -3.858 0.000) 6.957 10.289 ( -4.324 -3.073 0.000) 5.305 10.343 ( 2.024 6.179 0.000) 6.502 10.398 ( -3.511 7.371 0.000) 8.164 10.544 ( 3.757 5.320 0.000) 6.513 10.613 ( -3.506 6.257 0.000) 7.172 10.897 ( 1.502 -0.034 0.000) 1.503 10.926 ( -1.804 0.755 0.000) 1.956 11.217 ( 1.574 1.281 0.000) 2.029 11.240 ( -0.930 1.648 0.000) 1.893 13.212 ( 1.821 -4.151 0.000) 4.533 13.250 ( -2.103 -4.520 0.000) 4.985 13.605 ( 1.830 1.819 0.000) 2.580 13.631 ( -0.955 2.457 0.000) 2.636 15.058 ( 1.099 1.009 0.000) 1.492 15.082 ( -1.480 0.992 0.000) 1.782 15.281 ( -0.202 0.714 0.000) 0.742 15.286 ( -0.604 0.684 0.000) 0.912 15.561 ( 2.576 -1.696 0.000) 3.085 15.597 ( -1.383 0.163 0.000) 1.392 15.878 ( 2.249 -3.069 0.000) 3.805 15.928 ( -2.617 -3.757 0.000) 4.578 16.183 ( 1.454 0.944 0.000) 1.734 16.221 ( -2.636 0.608 0.000) 2.706 16.788 ( 3.369 -1.517 0.000) 3.695 16.842 ( -2.310 -1.903 0.000) 2.993 24.804 ( -0.136 0.104 0.000) 0.171 24.807 ( -0.451 0.078 0.000) 0.458 24.981 ( 0.864 -0.145 0.000) 0.876 24.994 ( -0.573 -0.402 0.000) 0.700 25.821 ( 4.244 3.835 0.000) 5.720 25.897 ( -4.041 4.982 0.000) 6.415 26.109 ( 1.560 0.732 0.000) 1.723 26.148 ( -2.409 -0.776 0.000) 2.531 26.397 ( 2.480 3.669 0.000) 4.429 26.445 ( -2.545 5.057 0.000) 5.661 26.549 ( 1.342 2.149 0.000) 2.534 26.563 ( -0.274 2.611 0.000) 2.626 27.892 ( 1.579 3.251 0.000) 3.614 27.934 ( -3.210 4.804 0.000) 5.778 28.976 ( 3.867 -11.260 0.000) 11.906 29.025 ( -1.858 -8.591 0.000) 8.790 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 23.692 0.000) 23.692 1.432 ( 0.000 35.018 0.000) 35.018 1.709 ( 0.000 6.610 0.000) 6.610 1.984 ( 0.000 -8.189 0.000) 8.189 2.098 ( 0.000 17.017 0.000) 17.017 2.199 ( 0.000 36.567 0.000) 36.567 2.448 ( 0.000 6.861 0.000) 6.861 2.586 ( 0.000 6.592 0.000) 6.592 2.689 ( 0.000 -2.137 0.000) 2.137 2.771 ( 0.000 4.712 0.000) 4.712 3.074 ( 0.000 13.332 0.000) 13.332 3.142 ( 0.000 -8.970 0.000) 8.970 3.249 ( 0.000 -5.973 0.000) 5.973 3.457 ( 0.000 3.912 0.000) 3.912 3.581 ( 0.000 -10.895 0.000) 10.895 3.688 ( 0.000 5.573 0.000) 5.573 3.869 ( 0.000 -0.861 0.000) 0.861 4.003 ( 0.000 -2.247 0.000) 2.247 4.135 ( 0.000 -11.034 0.000) 11.034 4.406 ( 0.000 -1.187 0.000) 1.187 4.520 ( 0.000 -0.447 0.000) 0.447 4.658 ( 0.000 -7.121 0.000) 7.121 4.667 ( 0.000 -12.375 0.000) 12.375 4.870 ( 0.000 -5.621 0.000) 5.621 5.155 ( 0.000 -4.256 0.000) 4.256 5.218 ( 0.000 -1.399 0.000) 1.399 5.398 ( 0.000 -0.741 0.000) 0.741 5.560 ( 0.000 1.863 0.000) 1.863 5.782 ( 0.000 -2.344 0.000) 2.344 5.842 ( 0.000 -11.399 0.000) 11.399 5.962 ( 0.000 -0.150 0.000) 0.150 5.971 ( 0.000 2.631 0.000) 2.631 6.153 ( 0.000 -3.123 0.000) 3.123 6.412 ( 0.000 -2.334 0.000) 2.334 6.697 ( 0.000 2.925 0.000) 2.925 6.876 ( 0.000 0.405 0.000) 0.405 6.959 ( 0.000 -4.814 0.000) 4.814 7.084 ( 0.000 -10.190 0.000) 10.190 7.307 ( 0.000 -5.191 0.000) 5.191 7.446 ( 0.000 3.357 0.000) 3.357 7.585 ( 0.000 -0.788 0.000) 0.788 7.590 ( 0.000 0.962 0.000) 0.962 7.713 ( 0.000 -0.378 0.000) 0.378 7.768 ( 0.000 3.685 0.000) 3.685 7.884 ( 0.000 2.832 0.000) 2.832 8.050 ( 0.000 6.927 0.000) 6.927 8.399 ( 0.000 4.729 0.000) 4.729 8.664 ( 0.000 -13.198 0.000) 13.198 8.826 ( 0.000 5.408 0.000) 5.408 9.214 ( 0.000 2.273 0.000) 2.273 9.514 ( 0.000 -6.859 0.000) 6.859 9.673 ( 0.000 -4.674 0.000) 4.674 9.934 ( 0.000 -2.181 0.000) 2.181 9.935 ( 0.000 0.912 0.000) 0.912 10.117 ( 0.000 4.370 0.000) 4.370 10.309 ( 0.000 -3.278 0.000) 3.278 10.456 ( 0.000 7.492 0.000) 7.492 10.490 ( 0.000 3.964 0.000) 3.964 10.686 ( 0.000 9.298 0.000) 9.298 10.738 ( 0.000 3.984 0.000) 3.984 10.875 ( 0.000 3.303 0.000) 3.303 11.001 ( 0.000 -0.392 0.000) 0.392 11.145 ( 0.000 0.870 0.000) 0.870 11.299 ( 0.000 1.843 0.000) 1.843 13.145 ( 0.000 -4.196 0.000) 4.196 13.149 ( 0.000 -5.572 0.000) 5.572 13.580 ( 0.000 4.213 0.000) 4.213 13.702 ( 0.000 3.569 0.000) 3.569 15.070 ( 0.000 2.014 0.000) 2.014 15.137 ( 0.000 0.944 0.000) 0.944 15.338 ( 0.000 2.318 0.000) 2.318 15.372 ( 0.000 1.332 0.000) 1.332 15.411 ( 0.000 0.475 0.000) 0.475 15.634 ( 0.000 1.997 0.000) 1.997 15.903 ( 0.000 -3.886 0.000) 3.886 15.959 ( 0.000 0.192 0.000) 0.192 16.179 ( 0.000 0.814 0.000) 0.814 16.261 ( 0.000 -1.472 0.000) 1.472 16.671 ( 0.000 -2.096 0.000) 2.096 16.820 ( 0.000 -2.759 0.000) 2.759 24.828 ( 0.000 0.879 0.000) 0.879 24.843 ( 0.000 0.490 0.000) 0.490 24.962 ( 0.000 0.177 0.000) 0.177 24.989 ( 0.000 -1.144 0.000) 1.144 25.784 ( 0.000 3.677 0.000) 3.677 26.113 ( 0.000 -2.774 0.000) 2.774 26.117 ( 0.000 3.607 0.000) 3.607 26.268 ( 0.000 1.313 0.000) 1.313 26.330 ( 0.000 1.196 0.000) 1.196 26.424 ( 0.000 3.933 0.000) 3.933 26.587 ( 0.000 2.168 0.000) 2.168 26.646 ( 0.000 5.143 0.000) 5.143 27.956 ( 0.000 6.726 0.000) 6.726 28.242 ( 0.000 -2.449 0.000) 2.449 28.500 ( 0.000 -2.661 0.000) 2.661 28.912 ( 0.000 -8.332 0.000) 8.332 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 31.799 15.250 0.000) 35.267 1.558 ( 13.069 30.178 0.000) 32.887 1.738 ( 3.534 9.205 0.000) 9.860 2.119 ( 13.667 -3.928 0.000) 14.221 2.234 ( 10.240 18.922 0.000) 21.515 2.287 ( 8.601 27.300 0.000) 28.623 2.480 ( 4.630 11.377 0.000) 12.284 2.618 ( 2.476 7.028 0.000) 7.451 2.726 ( 2.550 3.928 0.000) 4.683 2.799 ( 4.827 1.223 0.000) 4.980 2.949 ( -8.583 7.599 0.000) 11.464 3.177 ( 0.534 -7.658 0.000) 7.677 3.255 ( 0.278 -5.638 0.000) 5.645 3.468 ( 0.488 3.482 0.000) 3.516 3.550 ( -4.159 -7.511 0.000) 8.586 3.574 ( -10.448 4.215 0.000) 11.267 3.803 ( -6.757 1.639 0.000) 6.953 3.916 ( -6.688 0.596 0.000) 6.714 4.161 ( -9.911 -10.441 0.000) 14.396 4.253 ( 1.174 -4.369 0.000) 4.524 4.511 ( -8.169 -8.133 0.000) 11.528 4.579 ( -7.036 -7.075 0.000) 9.978 4.702 ( 2.068 0.554 0.000) 2.141 4.798 ( -4.768 -7.254 0.000) 8.681 5.022 ( -4.222 -1.757 0.000) 4.573 5.241 ( -3.607 1.464 0.000) 3.893 5.264 ( -10.104 -2.064 0.000) 10.313 5.525 ( -6.245 -1.076 0.000) 6.337 5.659 ( -6.692 -3.911 0.000) 7.751 5.846 ( -6.629 -2.610 0.000) 7.125 5.948 ( 4.334 -5.994 0.000) 7.397 5.998 ( 3.472 1.152 0.000) 3.658 6.180 ( 0.788 -2.698 0.000) 2.811 6.323 ( -6.776 -0.665 0.000) 6.809 6.740 ( 2.605 -2.256 0.000) 3.446 6.917 ( -0.638 -4.475 0.000) 4.520 6.985 ( 4.229 0.750 0.000) 4.295 7.141 ( 5.812 -5.785 0.000) 8.201 7.341 ( 4.951 -3.404 0.000) 6.008 7.489 ( 1.586 -0.593 0.000) 1.693 7.560 ( -0.208 1.197 0.000) 1.215 7.618 ( 2.574 -0.169 0.000) 2.579 7.683 ( -1.316 0.993 0.000) 1.649 7.811 ( 3.330 4.484 0.000) 5.586 7.966 ( 5.929 0.357 0.000) 5.940 8.078 ( 2.486 5.986 0.000) 6.482 8.382 ( -1.426 4.185 0.000) 4.421 8.546 ( -7.209 -6.672 0.000) 9.823 8.974 ( 9.605 0.950 0.000) 9.652 9.270 ( 4.418 1.908 0.000) 4.812 9.487 ( -2.295 -8.835 0.000) 9.128 9.648 ( -2.238 -4.144 0.000) 4.710 9.922 ( 0.345 0.210 0.000) 0.403 9.975 ( 2.350 -0.473 0.000) 2.398 10.109 ( -0.362 3.151 0.000) 3.172 10.295 ( -2.256 -3.137 0.000) 3.864 10.440 ( 0.678 6.926 0.000) 6.959 10.528 ( 1.674 4.094 0.000) 4.423 10.667 ( -1.460 9.366 0.000) 9.479 10.756 ( 0.585 4.102 0.000) 4.143 10.870 ( 0.363 1.832 0.000) 1.868 10.979 ( -1.730 0.796 0.000) 1.904 11.182 ( 3.063 0.176 0.000) 3.068 11.292 ( -0.763 1.682 0.000) 1.847 13.123 ( -0.613 -3.871 0.000) 3.919 13.165 ( 0.102 -5.740 0.000) 5.741 13.606 ( 2.378 3.325 0.000) 4.088 13.699 ( -0.445 3.334 0.000) 3.363 15.074 ( 0.446 1.947 0.000) 1.997 15.128 ( -0.911 1.001 0.000) 1.353 15.326 ( -1.651 1.259 0.000) 2.076 15.332 ( -1.914 2.421 0.000) 3.087 15.464 ( 3.901 0.044 0.000) 3.902 15.634 ( -0.374 1.772 0.000) 1.811 15.871 ( -3.391 -2.136 0.000) 4.008 15.913 ( -2.654 -0.695 0.000) 2.744 16.183 ( 0.471 0.715 0.000) 0.856 16.257 ( -1.031 -1.121 0.000) 1.523 16.694 ( 2.400 -2.241 0.000) 3.283 16.817 ( -0.525 -3.030 0.000) 3.075 24.822 ( -0.560 0.817 0.000) 0.990 24.828 ( -1.207 0.629 0.000) 1.361 24.967 ( 0.438 -0.038 0.000) 0.440 24.987 ( -0.168 -1.060 0.000) 1.073 25.819 ( 3.664 3.932 0.000) 5.374 26.043 ( -3.160 1.835 0.000) 3.653 26.158 ( 0.015 1.881 0.000) 1.881 26.199 ( -3.838 2.675 0.000) 4.678 26.397 ( 4.177 1.197 0.000) 4.345 26.475 ( 4.184 1.173 0.000) 4.345 26.585 ( -0.169 2.576 0.000) 2.581 26.638 ( -0.768 4.471 0.000) 4.536 27.961 ( 0.571 6.479 0.000) 6.504 28.141 ( -6.995 3.056 0.000) 7.633 28.616 ( 8.384 -8.913 0.000) 12.236 28.891 ( -2.143 -8.944 0.000) 9.197 ======================= Grid point 12 (9/72) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 15.242 15.717 0.000) 21.894 1.781 ( 0.559 14.710 0.000) 14.721 1.882 ( 18.928 20.577 0.000) 27.959 2.209 ( -13.193 8.810 0.000) 15.864 2.408 ( 14.638 1.530 0.000) 14.718 2.515 ( 7.638 17.993 0.000) 19.547 2.592 ( 6.270 17.664 0.000) 18.744 2.711 ( 6.367 18.678 0.000) 19.733 2.768 ( 2.099 6.094 0.000) 6.445 2.810 ( 2.655 6.911 0.000) 7.403 3.030 ( 12.124 -4.841 0.000) 13.055 3.096 ( -7.085 -6.766 0.000) 9.796 3.213 ( -7.629 -0.352 0.000) 7.637 3.319 ( -12.370 1.663 0.000) 12.482 3.445 ( -2.961 2.081 0.000) 3.619 3.481 ( -4.395 4.082 0.000) 5.998 3.728 ( 5.002 -6.759 0.000) 8.408 3.898 ( -2.541 -7.233 0.000) 7.666 3.955 ( -2.029 -2.857 0.000) 3.505 4.210 ( -19.673 -4.762 0.000) 20.242 4.314 ( 2.621 -8.931 0.000) 9.308 4.420 ( -8.893 -8.948 0.000) 12.616 4.713 ( 1.679 -3.937 0.000) 4.280 4.753 ( -1.575 -6.010 0.000) 6.213 5.095 ( 4.533 1.452 0.000) 4.760 5.117 ( -3.507 -2.932 0.000) 4.571 5.169 ( 2.084 2.728 0.000) 3.433 5.358 ( -11.022 1.442 0.000) 11.116 5.605 ( 0.508 -4.949 0.000) 4.975 5.685 ( -8.057 -3.202 0.000) 8.669 6.055 ( 5.555 -5.050 0.000) 7.507 6.079 ( 4.061 -1.549 0.000) 4.347 6.164 ( -1.725 -1.274 0.000) 2.145 6.208 ( -5.622 1.873 0.000) 5.925 6.784 ( 3.230 -4.424 0.000) 5.477 6.859 ( -4.324 -5.378 0.000) 6.901 7.101 ( 6.163 -3.701 0.000) 7.189 7.177 ( -1.723 -5.438 0.000) 5.704 7.440 ( 3.257 -1.109 0.000) 3.440 7.475 ( -1.479 -1.286 0.000) 1.960 7.619 ( 4.041 2.428 0.000) 4.714 7.662 ( -1.118 1.309 0.000) 1.721 7.699 ( 6.904 0.924 0.000) 6.966 7.822 ( -3.716 4.250 0.000) 5.646 8.065 ( 4.694 1.272 0.000) 4.864 8.111 ( 0.126 3.495 0.000) 3.498 8.374 ( 1.291 2.149 0.000) 2.507 8.435 ( -4.920 -2.692 0.000) 5.608 9.132 ( 7.966 1.586 0.000) 8.122 9.266 ( -5.592 3.137 0.000) 6.412 9.505 ( 4.715 -9.642 0.000) 10.733 9.594 ( -3.995 -5.269 0.000) 6.612 9.947 ( 2.257 1.630 0.000) 2.784 9.988 ( -1.396 2.034 0.000) 2.467 10.137 ( 3.845 -1.196 0.000) 4.026 10.225 ( -4.912 -2.656 0.000) 5.584 10.478 ( 2.776 6.927 0.000) 7.462 10.526 ( -1.903 5.708 0.000) 6.017 10.667 ( 1.994 6.931 0.000) 7.212 10.724 ( -3.380 5.163 0.000) 6.171 10.904 ( 2.567 0.772 0.000) 2.681 10.946 ( -1.943 1.332 0.000) 2.355 11.235 ( 2.416 0.473 0.000) 2.462 11.271 ( -1.532 1.206 0.000) 1.949 13.128 ( 1.042 -4.290 0.000) 4.415 13.152 ( -1.294 -5.153 0.000) 5.313 13.651 ( 2.246 2.727 0.000) 3.532 13.684 ( -1.264 2.929 0.000) 3.190 15.086 ( 0.866 1.766 0.000) 1.967 15.107 ( -1.313 1.438 0.000) 1.947 15.300 ( -0.432 1.267 0.000) 1.339 15.308 ( -1.074 1.651 0.000) 1.969 15.539 ( 4.026 -0.068 0.000) 4.026 15.605 ( -2.874 0.827 0.000) 2.991 15.838 ( 0.419 -1.214 0.000) 1.284 15.869 ( -2.367 -1.739 0.000) 2.937 16.198 ( 1.164 0.431 0.000) 1.242 16.226 ( -1.855 -0.174 0.000) 1.863 16.747 ( 2.991 -2.653 0.000) 3.998 16.794 ( -1.966 -3.001 0.000) 3.588 24.811 ( -0.414 0.690 0.000) 0.805 24.812 ( -0.430 0.584 0.000) 0.726 24.976 ( 0.456 -0.470 0.000) 0.655 24.983 ( -0.322 -0.847 0.000) 0.906 25.904 ( 5.065 4.481 0.000) 6.762 25.987 ( -3.598 4.146 0.000) 5.489 26.137 ( -0.587 2.188 0.000) 2.266 26.153 ( -1.796 1.272 0.000) 2.201 26.471 ( 3.619 3.440 0.000) 4.993 26.516 ( -0.609 2.254 0.000) 2.335 26.592 ( 1.292 1.977 0.000) 2.362 26.619 ( -1.316 2.594 0.000) 2.909 27.982 ( 1.929 5.982 0.000) 6.285 28.037 ( -4.196 5.386 0.000) 6.828 28.748 ( 5.855 -11.218 0.000) 12.654 28.836 ( -3.829 -10.312 0.000) 10.999 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 0.000 24.508 0.000) 24.508 1.769 ( 0.000 1.132 0.000) 1.132 1.837 ( 0.000 -6.996 0.000) 6.996 2.017 ( 0.000 20.350 0.000) 20.350 2.253 ( 0.000 13.041 0.000) 13.041 2.330 ( 0.000 -12.184 0.000) 12.184 2.610 ( 0.000 -3.149 0.000) 3.149 2.732 ( 0.000 -3.863 0.000) 3.863 2.853 ( 0.000 6.258 0.000) 6.258 2.931 ( 0.000 20.045 0.000) 20.045 3.145 ( 0.000 11.208 0.000) 11.208 3.205 ( 0.000 8.074 0.000) 8.074 3.365 ( 0.000 -11.505 0.000) 11.505 3.368 ( 0.000 10.401 0.000) 10.401 3.591 ( 0.000 11.636 0.000) 11.636 3.714 ( 0.000 -4.716 0.000) 4.716 3.820 ( 0.000 -2.437 0.000) 2.437 3.885 ( 0.000 -7.243 0.000) 7.243 3.987 ( 0.000 0.439 0.000) 0.439 4.284 ( 0.000 -4.914 0.000) 4.914 4.401 ( 0.000 -11.736 0.000) 11.736 4.567 ( 0.000 -4.588 0.000) 4.588 4.624 ( 0.000 4.845 0.000) 4.845 4.898 ( 0.000 4.143 0.000) 4.143 5.011 ( 0.000 -8.769 0.000) 8.769 5.169 ( 0.000 -4.264 0.000) 4.264 5.411 ( 0.000 2.330 0.000) 2.330 5.622 ( 0.000 5.163 0.000) 5.163 5.682 ( 0.000 -4.527 0.000) 4.527 5.753 ( 0.000 -0.613 0.000) 0.613 5.933 ( 0.000 -2.676 0.000) 2.676 5.973 ( 0.000 -3.147 0.000) 3.147 6.090 ( 0.000 -3.257 0.000) 3.257 6.302 ( 0.000 -6.957 0.000) 6.957 6.721 ( 0.000 -8.161 0.000) 8.161 6.838 ( 0.000 -8.856 0.000) 8.856 6.872 ( 0.000 2.563 0.000) 2.563 6.923 ( 0.000 -1.768 0.000) 1.768 7.263 ( 0.000 0.984 0.000) 0.984 7.457 ( 0.000 -1.511 0.000) 1.511 7.575 ( 0.000 -0.158 0.000) 0.158 7.603 ( 0.000 0.407 0.000) 0.407 7.708 ( 0.000 -0.085 0.000) 0.085 7.890 ( 0.000 6.307 0.000) 6.307 7.935 ( 0.000 2.197 0.000) 2.197 8.135 ( 0.000 1.139 0.000) 1.139 8.446 ( 0.000 0.622 0.000) 0.622 8.451 ( 0.000 -7.842 0.000) 7.842 8.913 ( 0.000 3.516 0.000) 3.516 9.235 ( 0.000 -0.399 0.000) 0.399 9.408 ( 0.000 -3.411 0.000) 3.411 9.584 ( 0.000 -4.635 0.000) 4.635 9.907 ( 0.000 -0.606 0.000) 0.606 9.945 ( 0.000 0.069 0.000) 0.069 10.199 ( 0.000 4.036 0.000) 4.036 10.274 ( 0.000 -0.496 0.000) 0.496 10.568 ( 0.000 3.899 0.000) 3.899 10.568 ( 0.000 4.251 0.000) 4.251 10.811 ( 0.000 3.894 0.000) 3.894 10.840 ( 0.000 6.576 0.000) 6.576 10.926 ( 0.000 2.058 0.000) 2.058 11.000 ( 0.000 0.143 0.000) 0.143 11.173 ( 0.000 2.009 0.000) 2.009 11.317 ( 0.000 0.028 0.000) 0.028 13.059 ( 0.000 -3.656 0.000) 3.656 13.074 ( 0.000 -3.180 0.000) 3.180 13.657 ( 0.000 3.860 0.000) 3.860 13.762 ( 0.000 2.412 0.000) 2.412 15.107 ( 0.000 1.729 0.000) 1.729 15.150 ( 0.000 0.429 0.000) 0.429 15.364 ( 0.000 1.161 0.000) 1.161 15.423 ( 0.000 0.666 0.000) 0.666 15.457 ( 0.000 6.776 0.000) 6.776 15.682 ( 0.000 2.894 0.000) 2.894 15.844 ( 0.000 -2.093 0.000) 2.093 15.952 ( 0.000 -1.264 0.000) 1.264 16.189 ( 0.000 0.165 0.000) 0.165 16.230 ( 0.000 -1.854 0.000) 1.854 16.626 ( 0.000 -2.378 0.000) 2.378 16.755 ( 0.000 -3.894 0.000) 3.894 24.847 ( 0.000 1.108 0.000) 1.108 24.860 ( 0.000 1.271 0.000) 1.271 24.961 ( 0.000 -0.341 0.000) 0.341 24.963 ( 0.000 -1.567 0.000) 1.567 25.850 ( 0.000 3.257 0.000) 3.257 26.062 ( 0.000 -2.656 0.000) 2.656 26.197 ( 0.000 4.609 0.000) 4.609 26.299 ( 0.000 1.915 0.000) 1.915 26.363 ( 0.000 2.214 0.000) 2.214 26.488 ( 0.000 2.372 0.000) 2.372 26.619 ( 0.000 1.006 0.000) 1.006 26.693 ( 0.000 0.062 0.000) 0.062 28.107 ( 0.000 7.736 0.000) 7.736 28.219 ( 0.000 1.264 0.000) 1.264 28.430 ( 0.000 -4.567 0.000) 4.567 28.761 ( 0.000 -7.226 0.000) 7.226 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.20 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 21.844 16.587 0.000) 27.428 1.854 ( 7.218 3.569 0.000) 8.052 1.989 ( 16.156 2.362 0.000) 16.328 2.125 ( 9.876 14.162 0.000) 17.265 2.235 ( 0.827 -2.913 0.000) 3.028 2.519 ( 16.475 -3.510 0.000) 16.845 2.674 ( 5.732 -2.991 0.000) 6.465 2.752 ( 2.067 -1.192 0.000) 2.386 2.850 ( 0.780 9.613 0.000) 9.645 3.005 ( 6.675 18.032 0.000) 19.227 3.047 ( -6.663 8.431 0.000) 10.746 3.268 ( 2.026 8.152 0.000) 8.400 3.298 ( -2.280 9.824 0.000) 10.086 3.383 ( -1.843 -4.489 0.000) 4.852 3.572 ( -3.507 6.596 0.000) 7.470 3.610 ( -7.095 -0.804 0.000) 7.141 3.784 ( -4.636 1.817 0.000) 4.980 3.850 ( -2.794 -9.347 0.000) 9.756 3.976 ( -3.668 -2.350 0.000) 4.356 4.203 ( -6.947 -2.819 0.000) 7.497 4.341 ( -8.259 -8.861 0.000) 12.113 4.414 ( -8.840 -5.903 0.000) 10.630 4.704 ( 0.996 -0.634 0.000) 1.181 4.824 ( -6.350 1.095 0.000) 6.444 4.978 ( 2.642 -0.235 0.000) 2.653 5.209 ( -1.956 -3.097 0.000) 3.663 5.320 ( -5.942 5.509 0.000) 8.103 5.534 ( -9.319 3.777 0.000) 10.056 5.575 ( -7.212 -2.623 0.000) 7.674 5.819 ( -4.327 0.058 0.000) 4.328 5.850 ( 1.684 -4.718 0.000) 5.010 5.962 ( 0.373 -4.844 0.000) 4.858 6.133 ( 2.052 -2.775 0.000) 3.451 6.234 ( -3.623 -7.883 0.000) 8.675 6.666 ( -3.779 -6.767 0.000) 7.751 6.752 ( -3.361 -11.585 0.000) 12.063 6.979 ( 6.553 0.472 0.000) 6.570 7.076 ( 6.045 -1.101 0.000) 6.144 7.334 ( 7.925 2.013 0.000) 8.176 7.465 ( 0.227 -1.960 0.000) 1.973 7.580 ( 2.761 0.933 0.000) 2.914 7.618 ( 1.443 0.112 0.000) 1.447 7.696 ( -0.903 0.563 0.000) 1.064 7.934 ( 2.418 6.436 0.000) 6.876 7.963 ( 3.858 -1.084 0.000) 4.008 8.168 ( 2.772 2.896 0.000) 4.009 8.401 ( -4.011 -6.654 0.000) 7.770 8.421 ( -2.208 0.378 0.000) 2.240 9.008 ( 8.146 1.517 0.000) 8.286 9.273 ( 3.994 -2.190 0.000) 4.555 9.372 ( -3.725 -2.132 0.000) 4.292 9.573 ( -1.453 -3.958 0.000) 4.216 9.924 ( 1.856 0.256 0.000) 1.874 9.973 ( 2.775 -0.072 0.000) 2.776 10.178 ( -2.096 3.682 0.000) 4.237 10.259 ( -1.979 -0.651 0.000) 2.083 10.550 ( 0.670 4.660 0.000) 4.708 10.606 ( 1.626 3.604 0.000) 3.953 10.809 ( -1.308 4.952 0.000) 5.122 10.837 ( 0.274 5.062 0.000) 5.069 10.907 ( -1.192 1.809 0.000) 2.166 10.995 ( -0.679 0.663 0.000) 0.949 11.194 ( 2.091 1.161 0.000) 2.392 11.308 ( -1.010 -0.027 0.000) 1.010 13.055 ( -0.196 -3.070 0.000) 3.076 13.076 ( -0.041 -3.602 0.000) 3.603 13.671 ( 1.373 3.360 0.000) 3.630 13.755 ( -0.739 2.326 0.000) 2.441 15.110 ( 0.348 1.677 0.000) 1.713 15.144 ( -0.620 0.559 0.000) 0.834 15.349 ( -1.383 1.444 0.000) 1.999 15.384 ( -2.498 2.307 0.000) 3.400 15.504 ( 3.373 4.394 0.000) 5.539 15.676 ( -0.947 2.621 0.000) 2.787 15.832 ( -1.021 -1.298 0.000) 1.652 15.912 ( -3.246 -0.368 0.000) 3.267 16.190 ( 0.219 0.033 0.000) 0.222 16.229 ( -0.412 -1.777 0.000) 1.824 16.646 ( 2.021 -2.595 0.000) 3.289 16.750 ( -0.622 -3.903 0.000) 3.952 24.840 ( -0.649 1.115 0.000) 1.290 24.848 ( -1.033 1.414 0.000) 1.751 24.961 ( 0.027 -0.606 0.000) 0.607 24.962 ( -0.033 -1.498 0.000) 1.498 25.890 ( 4.043 3.413 0.000) 5.291 26.059 ( -0.087 -0.155 0.000) 0.178 26.205 ( -0.123 3.201 0.000) 3.204 26.254 ( -3.696 2.828 0.000) 4.654 26.409 ( 4.541 0.744 0.000) 4.602 26.515 ( 2.247 1.883 0.000) 2.932 26.620 ( 0.049 1.009 0.000) 1.010 26.681 ( -1.358 0.106 0.000) 1.363 28.102 ( -0.346 7.263 0.000) 7.271 28.180 ( -3.227 2.326 0.000) 3.978 28.482 ( 4.577 -5.655 0.000) 7.275 28.733 ( -2.846 -7.297 0.000) 7.832 ======================= Grid point 17 (12/72) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 14.424 7.593 0.000) 16.301 1.970 ( 3.089 5.672 0.000) 6.459 2.223 ( 5.818 11.408 0.000) 12.806 2.264 ( 1.168 -2.563 0.000) 2.816 2.411 ( 19.213 -0.303 0.000) 19.215 2.665 ( -6.372 2.989 0.000) 7.038 2.780 ( 3.813 -0.884 0.000) 3.914 2.834 ( 3.173 0.840 0.000) 3.282 2.937 ( 7.443 7.844 0.000) 10.813 2.992 ( 6.895 4.196 0.000) 8.072 3.116 ( 1.787 12.410 0.000) 12.538 3.232 ( -0.482 18.367 0.000) 18.373 3.286 ( -5.679 1.077 0.000) 5.780 3.317 ( -3.843 4.166 0.000) 5.667 3.476 ( -0.523 3.748 0.000) 3.785 3.537 ( -2.398 4.630 0.000) 5.215 3.718 ( -3.387 -1.097 0.000) 3.561 3.786 ( -3.895 -3.427 0.000) 5.188 3.874 ( 0.316 -1.363 0.000) 1.399 4.053 ( -11.953 -6.345 0.000) 13.533 4.192 ( -3.327 -6.418 0.000) 7.229 4.243 ( -7.992 -8.434 0.000) 11.619 4.702 ( -0.085 -0.057 0.000) 0.102 4.729 ( -3.161 1.977 0.000) 3.728 5.044 ( 0.874 -1.704 0.000) 1.915 5.090 ( -5.939 1.109 0.000) 6.042 5.283 ( 4.588 6.412 0.000) 7.885 5.418 ( -6.016 4.099 0.000) 7.280 5.505 ( 1.496 -3.622 0.000) 3.919 5.624 ( -10.398 -2.134 0.000) 10.614 5.953 ( 5.084 -5.388 0.000) 7.408 5.997 ( 1.027 -5.614 0.000) 5.707 6.147 ( 0.360 -2.690 0.000) 2.714 6.178 ( -2.756 -4.778 0.000) 5.516 6.640 ( 0.979 -9.866 0.000) 9.914 6.688 ( -3.628 -11.807 0.000) 12.351 7.069 ( 3.361 0.670 0.000) 3.427 7.107 ( -0.818 -0.897 0.000) 1.214 7.433 ( 2.109 -0.227 0.000) 2.121 7.456 ( -0.883 -1.142 0.000) 1.444 7.645 ( 1.906 0.218 0.000) 1.918 7.675 ( -1.138 0.019 0.000) 1.138 7.743 ( 11.375 2.534 0.000) 11.654 7.908 ( -5.340 2.290 0.000) 5.810 8.074 ( 6.649 0.842 0.000) 6.702 8.176 ( -3.284 3.598 0.000) 4.871 8.361 ( 0.443 -4.352 0.000) 4.374 8.385 ( -1.573 -0.552 0.000) 1.667 9.149 ( 6.754 -0.039 0.000) 6.754 9.266 ( -5.983 -3.174 0.000) 6.772 9.395 ( 7.252 -1.446 0.000) 7.395 9.516 ( -5.031 -3.246 0.000) 5.988 9.977 ( 3.570 1.433 0.000) 3.847 10.018 ( 0.581 0.982 0.000) 1.141 10.146 ( 0.056 1.780 0.000) 1.781 10.198 ( -4.170 -0.189 0.000) 4.174 10.588 ( 2.640 4.448 0.000) 5.173 10.619 ( -0.408 3.994 0.000) 4.014 10.785 ( -0.352 5.224 0.000) 5.236 10.810 ( -2.596 3.960 0.000) 4.735 10.926 ( 2.616 1.506 0.000) 3.019 10.971 ( -1.962 1.131 0.000) 2.265 11.239 ( 2.514 0.148 0.000) 2.518 11.281 ( -1.929 -0.102 0.000) 1.931 13.058 ( 0.485 -2.996 0.000) 3.035 13.069 ( -0.606 -3.434 0.000) 3.487 13.702 ( 1.885 2.539 0.000) 3.162 13.734 ( -1.485 2.229 0.000) 2.679 15.119 ( 0.605 1.510 0.000) 1.627 15.131 ( -0.697 1.031 0.000) 1.245 15.329 ( -0.321 1.758 0.000) 1.787 15.344 ( -1.751 1.901 0.000) 2.585 15.569 ( 3.664 3.282 0.000) 4.919 15.635 ( -3.312 2.495 0.000) 4.147 15.828 ( 0.912 0.104 0.000) 0.917 15.859 ( -2.332 0.113 0.000) 2.335 16.198 ( 0.647 -0.368 0.000) 0.744 16.214 ( -0.999 -1.077 0.000) 1.469 16.691 ( 2.482 -3.166 0.000) 4.022 16.730 ( -1.663 -3.685 0.000) 4.043 24.829 ( -0.324 1.255 0.000) 1.296 24.832 ( -0.580 1.401 0.000) 1.517 24.961 ( -0.006 -1.070 0.000) 1.070 24.962 ( -0.028 -1.327 0.000) 1.327 25.981 ( 5.236 3.584 0.000) 6.345 26.051 ( -1.643 2.564 0.000) 3.045 26.184 ( -1.299 2.650 0.000) 2.951 26.193 ( -2.225 2.710 0.000) 3.506 26.504 ( 4.769 0.076 0.000) 4.770 26.546 ( 0.434 1.025 0.000) 1.113 26.621 ( 0.266 0.905 0.000) 0.944 26.645 ( -2.291 0.243 0.000) 2.304 28.102 ( 0.514 5.919 0.000) 5.941 28.127 ( -2.237 4.131 0.000) 4.698 28.574 ( 5.123 -6.972 0.000) 8.652 28.664 ( -4.524 -7.384 0.000) 8.660 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 0.000 20.582 0.000) 20.582 1.743 ( 0.000 -2.146 0.000) 2.146 1.758 ( 0.000 -1.425 0.000) 1.425 2.116 ( 0.000 -4.218 0.000) 4.218 2.148 ( 0.000 -4.561 0.000) 4.561 2.491 ( 0.000 -7.455 0.000) 7.455 2.615 ( 0.000 12.856 0.000) 12.856 2.623 ( 0.000 -2.919 0.000) 2.919 2.968 ( 0.000 4.678 0.000) 4.678 3.044 ( 0.000 1.504 0.000) 1.504 3.166 ( 0.000 -7.356 0.000) 7.356 3.278 ( 0.000 -2.754 0.000) 2.754 3.326 ( 0.000 3.879 0.000) 3.879 3.526 ( 0.000 -1.639 0.000) 1.639 3.579 ( 0.000 -7.557 0.000) 7.557 3.638 ( 0.000 5.985 0.000) 5.985 3.870 ( 0.000 12.220 0.000) 12.220 4.066 ( 0.000 6.968 0.000) 6.968 4.138 ( 0.000 15.376 0.000) 15.376 4.244 ( 0.000 -1.751 0.000) 1.751 4.254 ( 0.000 -1.264 0.000) 1.264 4.469 ( 0.000 -3.424 0.000) 3.424 4.662 ( 0.000 -1.947 0.000) 1.947 4.716 ( 0.000 -15.786 0.000) 15.786 5.066 ( 0.000 6.869 0.000) 6.869 5.114 ( 0.000 0.172 0.000) 0.172 5.511 ( 0.000 7.479 0.000) 7.479 5.654 ( 0.000 0.830 0.000) 0.830 5.687 ( 0.000 -0.797 0.000) 0.797 5.762 ( 0.000 1.409 0.000) 1.409 5.872 ( 0.000 -3.179 0.000) 3.179 5.905 ( 0.000 -1.114 0.000) 1.114 6.008 ( 0.000 -5.472 0.000) 5.472 6.199 ( 0.000 -4.146 0.000) 4.146 6.496 ( 0.000 -10.877 0.000) 10.877 6.635 ( 0.000 -10.531 0.000) 10.531 6.944 ( 0.000 2.325 0.000) 2.325 6.961 ( 0.000 3.911 0.000) 3.911 7.326 ( 0.000 4.067 0.000) 4.067 7.409 ( 0.000 -2.840 0.000) 2.840 7.579 ( 0.000 0.504 0.000) 0.504 7.605 ( 0.000 -0.263 0.000) 0.263 7.720 ( 0.000 2.005 0.000) 2.005 7.901 ( 0.000 -3.515 0.000) 3.515 7.999 ( 0.000 2.569 0.000) 2.569 8.087 ( 0.000 -4.420 0.000) 4.420 8.392 ( 0.000 0.434 0.000) 0.434 8.441 ( 0.000 -0.928 0.000) 0.928 8.978 ( 0.000 4.228 0.000) 4.228 9.191 ( 0.000 -4.273 0.000) 4.273 9.392 ( 0.000 1.284 0.000) 1.284 9.502 ( 0.000 -3.953 0.000) 3.953 9.908 ( 0.000 0.539 0.000) 0.539 9.938 ( 0.000 -0.675 0.000) 0.675 10.262 ( 0.000 2.370 0.000) 2.370 10.280 ( 0.000 0.712 0.000) 0.712 10.624 ( 0.000 1.809 0.000) 1.809 10.626 ( 0.000 1.994 0.000) 1.994 10.885 ( 0.000 3.736 0.000) 3.736 10.929 ( 0.000 2.707 0.000) 2.707 10.957 ( 0.000 1.289 0.000) 1.289 10.997 ( 0.000 -0.616 0.000) 0.616 11.217 ( 0.000 2.461 0.000) 2.461 11.301 ( 0.000 -1.607 0.000) 1.607 13.012 ( 0.000 -1.366 0.000) 1.366 13.026 ( 0.000 -1.833 0.000) 1.833 13.725 ( 0.000 3.129 0.000) 3.129 13.788 ( 0.000 0.252 0.000) 0.252 15.133 ( 0.000 1.053 0.000) 1.053 15.154 ( 0.000 -0.083 0.000) 0.083 15.392 ( 0.000 1.705 0.000) 1.705 15.431 ( 0.000 0.035 0.000) 0.035 15.606 ( 0.000 8.433 0.000) 8.433 15.737 ( 0.000 2.551 0.000) 2.551 15.821 ( 0.000 -0.531 0.000) 0.531 15.902 ( 0.000 -4.006 0.000) 4.006 16.185 ( 0.000 -0.449 0.000) 0.449 16.195 ( 0.000 -1.541 0.000) 1.541 16.595 ( 0.000 -0.553 0.000) 0.553 16.678 ( 0.000 -4.022 0.000) 4.022 24.870 ( 0.000 1.380 0.000) 1.380 24.889 ( 0.000 1.692 0.000) 1.692 24.931 ( 0.000 -1.653 0.000) 1.653 24.948 ( 0.000 -1.034 0.000) 1.034 25.908 ( 0.000 2.823 0.000) 2.823 26.011 ( 0.000 -2.704 0.000) 2.704 26.282 ( 0.000 4.049 0.000) 4.049 26.333 ( 0.000 1.372 0.000) 1.372 26.413 ( 0.000 2.962 0.000) 2.962 26.504 ( 0.000 -0.713 0.000) 0.713 26.625 ( 0.000 -0.083 0.000) 0.083 26.667 ( 0.000 -2.257 0.000) 2.257 28.187 ( 0.000 2.548 0.000) 2.548 28.336 ( 0.000 -5.018 0.000) 5.018 28.338 ( 0.000 8.987 0.000) 8.987 28.634 ( 0.000 -6.507 0.000) 6.507 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 8.456 7.648 0.000) 11.401 1.875 ( 10.334 -0.998 0.000) 10.382 2.004 ( 20.418 2.880 0.000) 20.620 2.139 ( 3.220 1.339 0.000) 3.487 2.232 ( 8.630 -6.141 0.000) 10.592 2.545 ( 5.375 -1.378 0.000) 5.549 2.622 ( 5.210 -0.462 0.000) 5.230 2.767 ( 8.852 3.799 0.000) 9.633 2.992 ( 3.094 4.638 0.000) 5.575 3.079 ( 4.105 -0.379 0.000) 4.122 3.176 ( 0.760 -7.341 0.000) 7.380 3.210 ( -5.714 4.180 0.000) 7.080 3.327 ( -0.529 -2.803 0.000) 2.852 3.521 ( -0.299 -2.101 0.000) 2.122 3.572 ( -2.345 6.722 0.000) 7.119 3.635 ( 1.199 -1.454 0.000) 1.885 3.846 ( -2.796 10.424 0.000) 10.793 3.976 ( -8.610 8.242 0.000) 11.919 4.068 ( -7.160 11.490 0.000) 13.538 4.190 ( -4.814 -1.068 0.000) 4.931 4.197 ( -6.780 -1.971 0.000) 7.061 4.350 ( -10.986 -1.409 0.000) 11.076 4.622 ( -3.378 -9.642 0.000) 10.217 4.708 ( -1.539 -8.341 0.000) 8.482 5.080 ( 2.348 7.580 0.000) 7.935 5.183 ( 5.499 1.077 0.000) 5.604 5.442 ( -4.540 7.361 0.000) 8.648 5.577 ( -4.359 0.981 0.000) 4.468 5.638 ( -10.058 4.164 0.000) 10.886 5.764 ( -4.847 -2.645 0.000) 5.521 5.862 ( 4.136 0.326 0.000) 4.148 5.883 ( -3.578 2.247 0.000) 4.225 6.053 ( 0.037 -5.144 0.000) 5.145 6.069 ( -3.259 -7.961 0.000) 8.602 6.470 ( -2.331 -12.161 0.000) 12.382 6.530 ( -7.130 -11.089 0.000) 13.184 7.026 ( 7.267 3.884 0.000) 8.240 7.094 ( 6.382 2.193 0.000) 6.748 7.368 ( 3.793 0.463 0.000) 3.822 7.412 ( 0.302 -3.057 0.000) 3.072 7.598 ( 3.329 0.718 0.000) 3.406 7.617 ( 1.051 -0.349 0.000) 1.107 7.721 ( -0.052 2.617 0.000) 2.618 7.899 ( -0.468 -5.099 0.000) 5.120 8.027 ( 3.452 3.322 0.000) 4.791 8.162 ( 6.885 -3.109 0.000) 7.555 8.354 ( -3.740 1.312 0.000) 3.963 8.415 ( -2.275 -0.809 0.000) 2.415 9.036 ( 5.442 2.329 0.000) 5.919 9.204 ( 0.840 -4.479 0.000) 4.557 9.384 ( -0.475 2.151 0.000) 2.203 9.499 ( -0.684 -3.713 0.000) 3.776 9.935 ( 2.761 0.807 0.000) 2.877 9.966 ( 2.963 -0.602 0.000) 3.023 10.238 ( -2.480 2.383 0.000) 3.439 10.262 ( -2.023 0.563 0.000) 2.100 10.619 ( 0.765 2.628 0.000) 2.737 10.652 ( 1.507 1.137 0.000) 1.888 10.885 ( -0.439 3.529 0.000) 3.556 10.916 ( -1.619 2.603 0.000) 3.065 10.940 ( -0.768 1.649 0.000) 1.819 10.996 ( -0.312 -0.693 0.000) 0.760 11.224 ( 0.768 1.835 0.000) 1.989 11.293 ( -0.868 -1.423 0.000) 1.667 13.013 ( 0.096 -1.299 0.000) 1.303 13.025 ( -0.100 -1.805 0.000) 1.808 13.730 ( 0.532 2.716 0.000) 2.767 13.781 ( -0.685 0.375 0.000) 0.781 15.135 ( 0.192 0.929 0.000) 0.949 15.150 ( -0.341 0.072 0.000) 0.348 15.380 ( -1.157 1.680 0.000) 2.040 15.410 ( -1.977 0.521 0.000) 2.044 15.621 ( 1.417 7.165 0.000) 7.304 15.728 ( -1.148 2.462 0.000) 2.717 15.821 ( 0.113 -0.174 0.000) 0.207 15.883 ( -1.689 -2.832 0.000) 3.297 16.186 ( 0.088 -0.388 0.000) 0.398 16.196 ( -0.057 -1.430 0.000) 1.431 16.608 ( 1.335 -1.048 0.000) 1.697 16.675 ( -0.393 -3.817 0.000) 3.837 24.865 ( -0.470 1.522 0.000) 1.593 24.879 ( -0.883 1.824 0.000) 2.027 24.931 ( -0.038 -1.737 0.000) 1.738 24.944 ( -0.385 -1.249 0.000) 1.307 25.949 ( 4.199 2.864 0.000) 5.083 26.040 ( 2.696 -1.688 0.000) 3.181 26.269 ( -1.505 3.122 0.000) 3.466 26.300 ( -3.100 1.736 0.000) 3.553 26.437 ( 2.672 2.279 0.000) 3.512 26.525 ( 1.735 -0.876 0.000) 1.944 26.625 ( -0.021 -0.133 0.000) 0.135 26.659 ( -0.846 -1.884 0.000) 2.065 28.183 ( -0.392 2.605 0.000) 2.634 28.261 ( -3.843 2.835 0.000) 4.775 28.415 ( 4.055 0.284 0.000) 4.064 28.611 ( -2.305 -5.898 0.000) 6.332 ======================= Grid point 22 (15/72) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 7.420 -1.353 0.000) 7.542 1.988 ( 1.241 -4.469 0.000) 4.638 2.217 ( 7.702 4.238 0.000) 8.791 2.311 ( 0.274 1.949 0.000) 1.969 2.457 ( 19.366 2.870 0.000) 19.577 2.682 ( -2.357 -1.109 0.000) 2.605 2.733 ( 12.167 -6.381 0.000) 13.739 2.862 ( 0.503 0.575 0.000) 0.764 3.050 ( 1.117 2.234 0.000) 2.497 3.091 ( -5.459 5.779 0.000) 7.949 3.172 ( 4.111 -3.522 0.000) 5.413 3.211 ( 1.994 -3.842 0.000) 4.329 3.379 ( 8.510 4.170 0.000) 9.477 3.514 ( -2.867 8.069 0.000) 8.563 3.560 ( 5.609 4.803 0.000) 7.384 3.641 ( -0.616 -0.165 0.000) 0.638 3.724 ( -9.926 -0.023 0.000) 9.926 3.771 ( -13.924 8.949 0.000) 16.552 3.989 ( 2.151 10.485 0.000) 10.704 4.060 ( -4.226 -4.379 0.000) 6.086 4.102 ( -5.826 5.088 0.000) 7.735 4.127 ( -10.073 -2.185 0.000) 10.308 4.597 ( 1.409 -10.906 0.000) 10.996 4.657 ( -3.844 -9.274 0.000) 10.039 5.136 ( 3.808 10.394 0.000) 11.070 5.227 ( -3.013 9.699 0.000) 10.156 5.396 ( -1.897 6.134 0.000) 6.420 5.469 ( -6.283 0.170 0.000) 6.285 5.510 ( 3.234 3.679 0.000) 4.898 5.634 ( -7.898 2.390 0.000) 8.252 5.854 ( 1.824 -3.598 0.000) 4.034 5.899 ( -1.420 -4.221 0.000) 4.454 6.052 ( 2.024 -5.186 0.000) 5.567 6.080 ( -0.450 -4.578 0.000) 4.600 6.432 ( -0.996 -11.527 0.000) 11.570 6.445 ( -2.429 -12.673 0.000) 12.904 7.122 ( 2.988 4.574 0.000) 5.464 7.146 ( 0.272 4.317 0.000) 4.325 7.412 ( 0.872 -2.797 0.000) 2.930 7.417 ( 0.099 -2.869 0.000) 2.871 7.642 ( 1.760 -0.251 0.000) 1.778 7.667 ( 0.313 -0.916 0.000) 0.968 7.754 ( 5.735 -0.800 0.000) 5.791 7.859 ( -4.264 -5.738 0.000) 7.149 8.132 ( 7.278 4.752 0.000) 8.692 8.261 ( -5.660 4.707 0.000) 7.362 8.292 ( 5.474 -2.864 0.000) 6.178 8.370 ( -2.844 -0.982 0.000) 3.009 9.138 ( 4.731 -0.522 0.000) 4.759 9.198 ( -1.801 -3.246 0.000) 3.713 9.400 ( 2.651 1.051 0.000) 2.851 9.463 ( -3.223 -2.393 0.000) 4.014 10.001 ( 3.901 1.155 0.000) 4.068 10.026 ( 2.226 -0.037 0.000) 2.227 10.186 ( -2.015 2.029 0.000) 2.860 10.207 ( -3.387 0.739 0.000) 3.467 10.649 ( 1.998 2.155 0.000) 2.939 10.670 ( 0.106 1.293 0.000) 1.297 10.866 ( -0.926 3.358 0.000) 3.484 10.875 ( -1.941 2.765 0.000) 3.378 10.954 ( 1.628 1.114 0.000) 1.973 10.982 ( -1.231 -0.106 0.000) 1.236 11.244 ( 1.366 0.440 0.000) 1.435 11.271 ( -1.426 -0.780 0.000) 1.626 13.016 ( 0.285 -1.345 0.000) 1.375 13.022 ( -0.269 -1.609 0.000) 1.631 13.744 ( 1.004 1.750 0.000) 2.017 13.764 ( -1.102 0.848 0.000) 1.390 15.140 ( 0.291 0.682 0.000) 0.741 15.144 ( -0.223 0.364 0.000) 0.427 15.361 ( -0.443 1.501 0.000) 1.565 15.373 ( -1.641 1.051 0.000) 1.949 15.653 ( 2.047 5.042 0.000) 5.442 15.694 ( -2.258 3.249 0.000) 3.957 15.831 ( 0.967 -0.122 0.000) 0.975 15.853 ( -1.435 -1.112 0.000) 1.815 16.189 ( 0.168 -0.475 0.000) 0.503 16.193 ( -0.233 -0.914 0.000) 0.944 16.637 ( 1.605 -2.134 0.000) 2.670 16.662 ( -1.044 -3.167 0.000) 3.335 24.858 ( -0.109 1.787 0.000) 1.791 24.864 ( -0.658 1.912 0.000) 2.022 24.931 ( 0.127 -1.793 0.000) 1.798 24.936 ( -0.392 -1.612 0.000) 1.659 26.040 ( 4.822 2.591 0.000) 5.474 26.083 ( 0.862 0.732 0.000) 1.131 26.233 ( -1.750 2.209 0.000) 2.818 26.241 ( -2.560 1.978 0.000) 3.235 26.501 ( 3.606 0.099 0.000) 3.608 26.543 ( -0.472 -1.187 0.000) 1.277 26.625 ( 0.178 -0.199 0.000) 0.267 26.638 ( -1.157 -0.757 0.000) 1.382 28.180 ( 0.375 2.789 0.000) 2.814 28.203 ( -2.231 3.006 0.000) 3.743 28.487 ( 3.848 -2.031 0.000) 4.351 28.556 ( -3.543 -4.262 0.000) 5.543 ======================= Grid point 25 (16/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 0.000 -0.753 0.000) 0.753 1.735 ( 0.000 0.753 0.000) 0.753 1.977 ( 0.000 -8.832 0.000) 8.832 1.977 ( 0.000 8.832 0.000) 8.832 2.259 ( 0.000 -14.513 0.000) 14.513 2.259 ( 0.000 14.513 0.000) 14.513 2.647 ( 0.000 -3.742 0.000) 3.742 2.647 ( 0.000 3.742 0.000) 3.742 3.055 ( 0.000 -5.304 0.000) 5.304 3.055 ( 0.000 5.304 0.000) 5.304 3.175 ( 0.000 -7.395 0.000) 7.395 3.175 ( 0.000 7.395 0.000) 7.395 3.380 ( 0.000 -8.176 0.000) 8.176 3.380 ( 0.000 8.176 0.000) 8.176 3.648 ( 0.000 -7.057 0.000) 7.057 3.648 ( 0.000 7.057 0.000) 7.057 4.074 ( 0.000 -11.930 0.000) 11.930 4.074 ( 0.000 11.930 0.000) 11.930 4.266 ( 0.000 -2.663 0.000) 2.663 4.266 ( 0.000 2.663 0.000) 2.663 4.350 ( 0.000 -14.827 0.000) 14.827 4.350 ( 0.000 14.827 0.000) 14.827 4.576 ( 0.000 -5.110 0.000) 5.110 4.576 ( 0.000 5.110 0.000) 5.110 5.146 ( 0.000 -0.202 0.000) 0.202 5.146 ( 0.000 0.202 0.000) 0.202 5.605 ( 0.000 -4.734 0.000) 4.734 5.605 ( 0.000 4.734 0.000) 4.734 5.738 ( 0.000 -5.258 0.000) 5.258 5.738 ( 0.000 5.258 0.000) 5.258 5.882 ( 0.000 -4.665 0.000) 4.665 5.882 ( 0.000 4.665 0.000) 4.665 6.035 ( 0.000 -11.496 0.000) 11.496 6.035 ( 0.000 11.496 0.000) 11.496 6.463 ( 0.000 -6.469 0.000) 6.469 6.463 ( 0.000 6.469 0.000) 6.469 6.986 ( 0.000 -1.231 0.000) 1.231 6.986 ( 0.000 1.231 0.000) 1.231 7.373 ( 0.000 -1.197 0.000) 1.197 7.373 ( 0.000 1.197 0.000) 1.197 7.592 ( 0.000 -0.872 0.000) 0.872 7.592 ( 0.000 0.872 0.000) 0.872 7.802 ( 0.000 -5.958 0.000) 5.958 7.802 ( 0.000 5.958 0.000) 5.958 8.028 ( 0.000 -1.549 0.000) 1.549 8.028 ( 0.000 1.549 0.000) 1.549 8.416 ( 0.000 -1.514 0.000) 1.514 8.416 ( 0.000 1.514 0.000) 1.514 9.084 ( 0.000 -6.362 0.000) 6.362 9.084 ( 0.000 6.362 0.000) 6.362 9.436 ( 0.000 -2.968 0.000) 2.968 9.436 ( 0.000 2.968 0.000) 2.968 9.923 ( 0.000 -0.879 0.000) 0.879 9.923 ( 0.000 0.879 0.000) 0.879 10.286 ( 0.000 -0.290 0.000) 0.290 10.286 ( 0.000 0.290 0.000) 0.290 10.642 ( 0.000 -0.163 0.000) 0.163 10.642 ( 0.000 0.163 0.000) 0.163 10.941 ( 0.000 -1.559 0.000) 1.559 10.941 ( 0.000 1.559 0.000) 1.559 10.978 ( 0.000 -1.084 0.000) 1.084 10.978 ( 0.000 1.084 0.000) 1.084 11.263 ( 0.000 -2.290 0.000) 2.290 11.263 ( 0.000 2.290 0.000) 2.290 13.004 ( 0.000 -0.436 0.000) 0.436 13.004 ( 0.000 0.436 0.000) 0.436 13.772 ( 0.000 -1.771 0.000) 1.771 13.772 ( 0.000 1.771 0.000) 1.771 15.148 ( 0.000 -0.521 0.000) 0.521 15.148 ( 0.000 0.521 0.000) 0.521 15.421 ( 0.000 -1.124 0.000) 1.124 15.421 ( 0.000 1.124 0.000) 1.124 15.744 ( 0.000 -4.011 0.000) 4.011 15.744 ( 0.000 4.011 0.000) 4.011 15.824 ( 0.000 -1.993 0.000) 1.993 15.824 ( 0.000 1.993 0.000) 1.993 16.179 ( 0.000 -0.095 0.000) 0.095 16.179 ( 0.000 0.095 0.000) 0.095 16.613 ( 0.000 -2.455 0.000) 2.455 16.613 ( 0.000 2.455 0.000) 2.455 24.898 ( 0.000 -1.495 0.000) 1.495 24.898 ( 0.000 1.495 0.000) 1.495 24.923 ( 0.000 -1.491 0.000) 1.491 24.923 ( 0.000 1.491 0.000) 1.491 25.960 ( 0.000 -2.709 0.000) 2.709 25.960 ( 0.000 2.709 0.000) 2.709 26.336 ( 0.000 -1.367 0.000) 1.367 26.336 ( 0.000 1.367 0.000) 1.367 26.469 ( 0.000 -2.692 0.000) 2.692 26.469 ( 0.000 2.692 0.000) 2.692 26.631 ( 0.000 -1.062 0.000) 1.062 26.631 ( 0.000 1.062 0.000) 1.062 28.249 ( 0.000 -4.015 0.000) 4.015 28.249 ( 0.000 4.015 0.000) 4.015 28.500 ( 0.000 -7.744 0.000) 7.744 28.500 ( 0.000 7.744 0.000) 7.744 ======================= Grid point 27 (17/72) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 6.789 -0.831 0.000) 6.840 1.833 ( 6.789 0.831 0.000) 6.840 2.080 ( 12.325 -5.726 0.000) 13.590 2.080 ( 12.325 5.726 0.000) 13.590 2.355 ( 9.073 -13.931 0.000) 16.625 2.355 ( 9.073 13.931 0.000) 16.625 2.698 ( 4.702 -7.890 0.000) 9.184 2.698 ( 4.702 7.890 0.000) 9.184 3.064 ( 1.342 -3.905 0.000) 4.130 3.064 ( 1.342 3.905 0.000) 4.130 3.181 ( 0.098 -3.240 0.000) 3.242 3.181 ( 0.098 3.240 0.000) 3.242 3.384 ( 1.456 -7.266 0.000) 7.411 3.384 ( 1.456 7.266 0.000) 7.411 3.649 ( -0.222 -3.260 0.000) 3.267 3.649 ( -0.222 3.260 0.000) 3.267 4.017 ( -6.526 -10.099 0.000) 12.024 4.017 ( -6.526 10.099 0.000) 12.024 4.176 ( -7.113 -2.817 0.000) 7.651 4.176 ( -7.113 2.817 0.000) 7.651 4.281 ( -7.592 -8.249 0.000) 11.211 4.281 ( -7.592 8.249 0.000) 11.211 4.548 ( -3.114 -6.195 0.000) 6.933 4.548 ( -3.114 6.195 0.000) 6.933 5.195 ( 5.185 -2.084 0.000) 5.588 5.195 ( 5.185 2.084 0.000) 5.588 5.541 ( -5.383 -1.358 0.000) 5.551 5.541 ( -5.383 1.358 0.000) 5.551 5.710 ( -3.249 -1.618 0.000) 3.629 5.710 ( -3.249 1.618 0.000) 3.629 5.931 ( -1.304 -5.033 0.000) 5.199 5.931 ( -1.304 5.033 0.000) 5.199 5.974 ( -0.795 -3.539 0.000) 3.627 5.974 ( -0.795 3.539 0.000) 3.627 6.360 ( -6.723 -4.080 0.000) 7.864 6.360 ( -6.723 4.080 0.000) 7.864 7.099 ( 8.138 -1.173 0.000) 8.222 7.099 ( 8.138 1.173 0.000) 8.222 7.370 ( -0.317 -0.888 0.000) 0.943 7.370 ( -0.317 0.888 0.000) 0.943 7.607 ( 1.603 -0.078 0.000) 1.604 7.607 ( 1.603 0.078 0.000) 1.604 7.798 ( -0.895 -4.165 0.000) 4.260 7.798 ( -0.895 4.165 0.000) 4.260 8.091 ( 6.415 -3.769 0.000) 7.441 8.091 ( 6.415 3.769 0.000) 7.441 8.391 ( -2.360 -1.094 0.000) 2.601 8.391 ( -2.360 1.094 0.000) 2.601 9.110 ( 2.311 -4.999 0.000) 5.507 9.110 ( 2.311 4.999 0.000) 5.507 9.434 ( -0.267 -2.259 0.000) 2.274 9.434 ( -0.267 2.259 0.000) 2.274 9.951 ( 3.037 -0.357 0.000) 3.058 9.951 ( 3.037 0.357 0.000) 3.058 10.265 ( -2.275 -0.121 0.000) 2.278 10.265 ( -2.275 0.121 0.000) 2.278 10.653 ( 1.070 -0.647 0.000) 1.250 10.653 ( 1.070 0.647 0.000) 1.250 10.933 ( -1.143 -0.513 0.000) 1.253 10.933 ( -1.143 0.513 0.000) 1.253 10.970 ( -0.423 -1.235 0.000) 1.305 10.970 ( -0.423 1.235 0.000) 1.305 11.260 ( -0.244 -1.511 0.000) 1.530 11.260 ( -0.244 1.511 0.000) 1.530 13.005 ( 0.041 -0.061 0.000) 0.074 13.005 ( 0.041 0.061 0.000) 0.074 13.770 ( -0.209 -0.869 0.000) 0.894 13.770 ( -0.209 0.869 0.000) 0.894 15.147 ( -0.066 -0.047 0.000) 0.081 15.147 ( -0.066 0.047 0.000) 0.081 15.406 ( -1.428 -0.247 0.000) 1.449 15.406 ( -1.428 0.247 0.000) 1.449 15.737 ( -0.654 -2.328 0.000) 2.418 15.737 ( -0.654 2.328 0.000) 2.418 15.825 ( 0.108 -0.781 0.000) 0.789 15.825 ( 0.108 0.781 0.000) 0.789 16.181 ( 0.175 -0.048 0.000) 0.181 16.181 ( 0.175 0.048 0.000) 0.181 16.617 ( 0.307 -1.967 0.000) 1.991 16.617 ( 0.307 1.967 0.000) 1.991 24.896 ( -0.193 -1.443 0.000) 1.456 24.896 ( -0.193 1.443 0.000) 1.456 24.915 ( -0.709 -1.431 0.000) 1.597 24.915 ( -0.709 1.431 0.000) 1.597 26.000 ( 3.943 -2.445 0.000) 4.640 26.000 ( 3.943 2.445 0.000) 4.640 26.310 ( -2.543 -0.305 0.000) 2.562 26.310 ( -2.543 0.305 0.000) 2.562 26.488 ( 1.678 -1.140 0.000) 2.029 26.488 ( 1.678 1.140 0.000) 2.029 26.629 ( -0.179 -0.348 0.000) 0.391 26.629 ( -0.179 0.348 0.000) 0.391 28.238 ( -1.068 -1.419 0.000) 1.776 28.238 ( -1.068 1.419 0.000) 1.776 28.498 ( -0.251 -4.936 0.000) 4.943 28.498 ( -0.251 4.936 0.000) 4.943 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 2.033 -0.245 0.000) 2.048 1.912 ( 2.033 0.245 0.000) 2.048 2.347 ( 11.832 -2.028 0.000) 12.005 2.347 ( 11.832 2.028 0.000) 12.005 2.513 ( 5.224 -4.128 0.000) 6.658 2.513 ( 5.224 4.128 0.000) 6.658 2.755 ( 0.738 -2.111 0.000) 2.236 2.755 ( 0.738 2.111 0.000) 2.236 3.115 ( 3.058 -2.703 0.000) 4.081 3.115 ( 3.058 2.703 0.000) 4.081 3.172 ( -0.487 -0.037 0.000) 0.488 3.172 ( -0.487 0.037 0.000) 0.488 3.479 ( 9.199 -6.408 0.000) 11.211 3.479 ( 9.199 6.408 0.000) 11.211 3.624 ( -2.815 -0.335 0.000) 2.835 3.624 ( -2.815 0.335 0.000) 2.835 3.831 ( -11.745 -4.505 0.000) 12.580 3.831 ( -11.745 4.505 0.000) 12.580 4.035 ( -6.766 -2.058 0.000) 7.072 4.035 ( -6.766 2.058 0.000) 7.072 4.194 ( -0.080 -2.390 0.000) 2.391 4.194 ( -0.080 2.390 0.000) 2.391 4.472 ( -3.969 -2.942 0.000) 4.941 4.472 ( -3.969 2.942 0.000) 4.941 5.302 ( 4.794 -2.325 0.000) 5.328 5.302 ( 4.794 2.325 0.000) 5.328 5.469 ( -1.661 -1.991 0.000) 2.593 5.469 ( -1.661 1.991 0.000) 2.593 5.594 ( -6.766 -4.091 0.000) 7.907 5.594 ( -6.766 4.091 0.000) 7.907 5.862 ( -2.035 -0.612 0.000) 2.125 5.862 ( -2.035 0.612 0.000) 2.125 6.023 ( 1.876 -1.288 0.000) 2.276 6.023 ( 1.876 1.288 0.000) 2.276 6.285 ( -1.665 -0.627 0.000) 1.779 6.285 ( -1.665 0.627 0.000) 1.779 7.204 ( 2.817 -0.218 0.000) 2.825 7.204 ( 2.817 0.218 0.000) 2.825 7.363 ( -0.289 -0.220 0.000) 0.363 7.363 ( -0.289 0.220 0.000) 0.363 7.646 ( 2.056 -0.098 0.000) 2.059 7.646 ( 2.056 0.098 0.000) 2.059 7.767 ( -1.830 -1.334 0.000) 2.264 7.767 ( -1.830 1.334 0.000) 2.264 8.224 ( 6.607 -3.831 0.000) 7.638 8.224 ( 6.607 3.831 0.000) 7.638 8.338 ( -3.451 -2.105 0.000) 4.042 8.338 ( -3.451 2.105 0.000) 4.042 9.148 ( 1.405 -1.774 0.000) 2.263 9.148 ( 1.405 1.774 0.000) 2.263 9.425 ( -0.526 -0.456 0.000) 0.696 9.425 ( -0.526 0.456 0.000) 0.696 10.019 ( 3.319 -0.128 0.000) 3.322 10.019 ( 3.319 0.128 0.000) 3.322 10.212 ( -2.784 -0.092 0.000) 2.786 10.212 ( -2.784 0.092 0.000) 2.786 10.675 ( 0.945 -0.211 0.000) 0.968 10.675 ( 0.945 0.211 0.000) 0.968 10.904 ( -1.331 -0.019 0.000) 1.331 10.904 ( -1.331 0.019 0.000) 1.331 10.970 ( 0.139 -0.253 0.000) 0.289 10.970 ( 0.139 0.253 0.000) 0.289 11.256 ( -0.165 -0.221 0.000) 0.276 11.256 ( -0.165 0.221 0.000) 0.276 13.005 ( 0.035 -0.007 0.000) 0.035 13.005 ( 0.035 0.007 0.000) 0.035 13.767 ( -0.136 -0.100 0.000) 0.169 13.767 ( -0.136 0.100 0.000) 0.169 15.147 ( 0.036 -0.002 0.000) 0.036 15.147 ( 0.036 0.002 0.000) 0.036 15.380 ( -0.998 -0.022 0.000) 0.998 15.380 ( -0.998 0.022 0.000) 0.998 15.726 ( -0.360 -0.288 0.000) 0.461 15.726 ( -0.360 0.288 0.000) 0.461 15.827 ( 0.095 -0.088 0.000) 0.129 15.827 ( 0.095 0.088 0.000) 0.129 16.184 ( 0.084 -0.031 0.000) 0.089 16.184 ( 0.084 0.031 0.000) 0.089 16.622 ( 0.187 -0.724 0.000) 0.748 16.622 ( 0.187 0.724 0.000) 0.748 24.894 ( 0.059 -1.320 0.000) 1.321 24.894 ( 0.059 1.320 0.000) 1.321 24.902 ( -0.588 -1.306 0.000) 1.433 24.902 ( -0.588 1.306 0.000) 1.433 26.078 ( 3.411 -1.237 0.000) 3.628 26.078 ( 3.411 1.237 0.000) 3.628 26.258 ( -2.388 -0.038 0.000) 2.388 26.258 ( -2.388 0.038 0.000) 2.388 26.515 ( 0.969 -0.212 0.000) 0.992 26.515 ( 0.969 0.212 0.000) 0.992 26.625 ( -0.221 -0.032 0.000) 0.224 26.625 ( -0.221 0.032 0.000) 0.224 28.219 ( -0.663 -0.124 0.000) 0.675 28.219 ( -0.663 0.124 0.000) 0.675 28.493 ( -0.165 -0.703 0.000) 0.722 28.493 ( -0.165 0.703 0.000) 0.722 ======================= Grid point 55 (19/72) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 0.000 0.000 37.847) 37.847 0.785 ( 0.000 0.000 38.613) 38.613 1.281 ( 0.000 0.000 61.522) 61.522 1.834 ( 0.000 0.000 6.604) 6.604 1.913 ( 0.000 0.000 10.113) 10.113 2.083 ( 0.000 0.000 -17.248) 17.248 2.170 ( 0.000 0.000 6.751) 6.751 2.515 ( 0.000 0.000 1.192) 1.192 2.555 ( 0.000 0.000 7.887) 7.887 2.730 ( 0.000 0.000 -1.648) 1.648 2.855 ( 0.000 0.000 -6.125) 6.125 2.950 ( 0.000 0.000 7.804) 7.804 3.492 ( 0.000 0.000 9.270) 9.270 3.494 ( 0.000 0.000 -11.754) 11.754 3.592 ( 0.000 0.000 -3.168) 3.168 3.617 ( 0.000 0.000 9.195) 9.195 3.804 ( 0.000 0.000 23.325) 23.325 4.005 ( 0.000 0.000 8.877) 8.877 4.104 ( 0.000 0.000 -16.889) 16.889 4.106 ( 0.000 0.000 -2.116) 2.116 4.815 ( 0.000 0.000 2.316) 2.316 4.931 ( 0.000 0.000 18.090) 18.090 5.141 ( 0.000 0.000 -10.136) 10.136 5.199 ( 0.000 0.000 6.350) 6.350 5.265 ( 0.000 0.000 4.144) 4.144 5.369 ( 0.000 0.000 0.055) 0.055 5.416 ( 0.000 0.000 6.514) 6.514 5.432 ( 0.000 0.000 0.786) 0.786 5.792 ( 0.000 0.000 -1.071) 1.071 5.876 ( 0.000 0.000 7.122) 7.122 6.007 ( 0.000 0.000 -2.801) 2.801 6.014 ( 0.000 0.000 2.946) 2.946 6.236 ( 0.000 0.000 -2.490) 2.490 6.391 ( 0.000 0.000 8.795) 8.795 6.568 ( 0.000 0.000 0.965) 0.965 6.845 ( 0.000 0.000 -4.822) 4.822 6.854 ( 0.000 0.000 0.894) 0.894 7.240 ( 0.000 0.000 -0.057) 0.057 7.258 ( 0.000 0.000 -5.900) 5.900 7.363 ( 0.000 0.000 -6.852) 6.852 7.589 ( 0.000 0.000 -2.812) 2.812 7.612 ( 0.000 0.000 0.778) 0.778 7.616 ( 0.000 0.000 -15.524) 15.524 7.662 ( 0.000 0.000 -5.031) 5.031 8.031 ( 0.000 0.000 -3.663) 3.663 8.037 ( 0.000 0.000 -0.056) 0.056 8.119 ( 0.000 0.000 -9.324) 9.324 8.512 ( 0.000 0.000 -2.283) 2.283 8.737 ( 0.000 0.000 3.238) 3.238 9.029 ( 0.000 0.000 -7.481) 7.481 9.109 ( 0.000 0.000 -3.262) 3.262 9.589 ( 0.000 0.000 -9.131) 9.131 9.949 ( 0.000 0.000 3.711) 3.711 9.979 ( 0.000 0.000 1.449) 1.449 10.100 ( 0.000 0.000 2.012) 2.012 10.326 ( 0.000 0.000 -0.903) 0.903 10.375 ( 0.000 0.000 -2.266) 2.266 10.437 ( 0.000 0.000 -3.625) 3.625 10.588 ( 0.000 0.000 0.573) 0.573 10.829 ( 0.000 0.000 4.323) 4.323 10.907 ( 0.000 0.000 -6.667) 6.667 11.018 ( 0.000 0.000 2.354) 2.354 11.153 ( 0.000 0.000 1.440) 1.440 11.319 ( 0.000 0.000 1.536) 1.536 13.243 ( 0.000 0.000 2.026) 2.026 13.274 ( 0.000 0.000 1.205) 1.205 13.348 ( 0.000 0.000 0.753) 0.753 13.568 ( 0.000 0.000 -3.440) 3.440 15.065 ( 0.000 0.000 1.295) 1.295 15.123 ( 0.000 0.000 1.768) 1.768 15.283 ( 0.000 0.000 -1.324) 1.324 15.294 ( 0.000 0.000 2.181) 2.181 15.386 ( 0.000 0.000 1.074) 1.074 15.568 ( 0.000 0.000 0.602) 0.602 15.592 ( 0.000 0.000 -1.139) 1.139 15.896 ( 0.000 0.000 -7.450) 7.450 16.424 ( 0.000 0.000 8.664) 8.664 16.705 ( 0.000 0.000 -0.319) 0.319 16.885 ( 0.000 0.000 1.452) 1.452 17.078 ( 0.000 0.000 -0.686) 0.686 24.820 ( 0.000 0.000 1.174) 1.174 24.824 ( 0.000 0.000 0.583) 0.583 24.942 ( 0.000 0.000 -1.006) 1.006 25.035 ( 0.000 0.000 -1.118) 1.118 25.768 ( 0.000 0.000 1.092) 1.092 25.889 ( 0.000 0.000 0.602) 0.602 26.169 ( 0.000 0.000 1.865) 1.865 26.179 ( 0.000 0.000 -3.564) 3.564 26.180 ( 0.000 0.000 -4.779) 4.779 26.355 ( 0.000 0.000 -0.911) 0.911 26.409 ( 0.000 0.000 0.871) 0.871 26.511 ( 0.000 0.000 -2.388) 2.388 27.942 ( 0.000 0.000 9.073) 9.073 28.339 ( 0.000 0.000 2.795) 2.795 28.773 ( 0.000 0.000 -1.801) 1.801 29.008 ( 0.000 0.000 -5.293) 5.293 ======================= Grid point 56 (20/72) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 8.760 0.000 23.658) 25.227 0.894 ( 10.898 0.000 32.158) 33.955 1.670 ( 1.278 0.000 17.970) 18.015 1.780 ( -8.346 0.000 -11.993) 14.612 1.853 ( 27.164 0.000 37.445) 46.260 2.286 ( 10.427 0.000 4.303) 11.280 2.322 ( 14.920 0.000 1.651) 15.011 2.499 ( -0.882 0.000 1.789) 1.995 2.589 ( 5.372 0.000 3.140) 6.222 2.789 ( 5.669 0.000 -1.799) 5.947 2.798 ( -3.063 0.000 -5.842) 6.596 2.897 ( -3.055 0.000 4.838) 5.722 3.352 ( -8.699 0.000 4.125) 9.628 3.539 ( 3.700 0.000 -0.809) 3.787 3.638 ( -0.130 0.000 3.799) 3.801 3.645 ( -4.012 0.000 7.390) 8.409 3.863 ( 8.388 0.000 9.021) 12.318 3.961 ( -4.170 0.000 5.741) 7.095 4.037 ( -4.390 0.000 -9.868) 10.800 4.255 ( 12.846 0.000 2.197) 13.033 4.703 ( -12.750 0.000 5.773) 13.996 4.871 ( -3.345 0.000 10.821) 11.326 5.030 ( -11.561 0.000 1.039) 11.608 5.130 ( -7.177 0.000 -0.960) 7.241 5.217 ( -7.015 0.000 5.838) 9.127 5.346 ( -3.137 0.000 5.894) 6.677 5.382 ( -1.188 0.000 4.391) 4.549 5.407 ( 0.340 0.000 4.098) 4.112 5.780 ( -7.808 0.000 6.106) 9.912 5.783 ( -0.812 0.000 -2.047) 2.202 5.969 ( -6.037 0.000 4.156) 7.330 5.985 ( -1.853 0.000 -4.000) 4.409 6.305 ( 4.470 0.000 0.916) 4.563 6.390 ( 0.174 0.000 8.945) 8.947 6.566 ( 3.129 0.000 -0.233) 3.137 6.854 ( -0.316 0.000 -4.889) 4.900 6.990 ( 10.128 0.000 -2.566) 10.448 7.224 ( 1.535 0.000 -7.837) 7.986 7.368 ( 5.527 0.000 -6.266) 8.355 7.403 ( 3.644 0.000 -6.799) 7.714 7.527 ( -1.852 0.000 -8.932) 9.122 7.580 ( -0.576 0.000 -2.711) 2.772 7.640 ( 2.448 0.000 -1.792) 3.034 7.691 ( -0.980 0.000 -10.558) 10.603 7.959 ( 0.633 0.000 -0.579) 0.858 8.018 ( -1.853 0.000 0.158) 1.860 8.182 ( 2.637 0.000 -1.892) 3.245 8.493 ( -2.503 0.000 -3.144) 4.019 9.027 ( -0.005 0.000 -6.143) 6.143 9.072 ( 3.219 0.000 -7.898) 8.529 9.236 ( 23.538 0.000 -21.676) 31.999 9.602 ( 1.243 0.000 -9.909) 9.986 9.974 ( -0.390 0.000 1.684) 1.728 9.980 ( 3.165 0.000 3.036) 4.385 10.089 ( -0.977 0.000 1.871) 2.111 10.279 ( -3.842 0.000 -3.219) 5.012 10.396 ( 1.360 0.000 -0.021) 1.360 10.458 ( 2.095 0.000 -1.910) 2.835 10.566 ( -2.440 0.000 0.533) 2.497 10.714 ( -10.088 0.000 9.239) 13.679 10.889 ( -0.214 0.000 -1.515) 1.530 10.987 ( -2.739 0.000 2.451) 3.676 11.178 ( 2.043 0.000 1.265) 2.403 11.267 ( -2.642 0.000 2.725) 3.795 13.251 ( 0.901 0.000 1.839) 2.048 13.333 ( -0.904 0.000 0.388) 0.984 13.400 ( 7.422 0.000 -7.016) 10.213 13.561 ( -0.780 0.000 -3.824) 3.903 15.053 ( -0.112 0.000 1.881) 1.884 15.112 ( -1.087 0.000 1.808) 2.109 15.294 ( 0.032 0.000 2.077) 2.077 15.305 ( 0.010 0.000 0.365) 0.365 15.491 ( 9.002 0.000 -7.523) 11.731 15.570 ( 0.194 0.000 0.203) 0.281 15.599 ( 1.160 0.000 -1.578) 1.958 15.875 ( -2.379 0.000 -7.981) 8.328 16.416 ( -0.424 0.000 9.849) 9.858 16.736 ( -15.808 0.000 15.614) 22.220 16.739 ( 3.271 0.000 -0.038) 3.271 16.933 ( -4.182 0.000 3.303) 5.329 24.819 ( -0.419 0.000 0.668) 0.789 24.819 ( -0.257 0.000 0.992) 1.025 24.953 ( 1.060 0.000 -0.875) 1.375 25.016 ( -1.221 0.000 -0.138) 1.229 25.763 ( 0.927 0.000 2.739) 2.892 25.879 ( -1.118 0.000 0.744) 1.343 26.078 ( -0.853 0.000 0.973) 1.294 26.171 ( -0.963 0.000 -3.248) 3.388 26.328 ( 3.377 0.000 -5.926) 6.821 26.349 ( -0.483 0.000 -1.040) 1.147 26.437 ( 2.991 0.000 -1.861) 3.523 26.510 ( -0.092 0.000 -2.299) 2.300 27.947 ( 0.542 0.000 9.025) 9.042 28.131 ( -10.003 0.000 12.820) 16.261 28.963 ( 7.942 0.000 -10.907) 13.492 29.014 ( 0.621 0.000 -5.474) 5.509 ======================= Grid point 57 (21/72) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 24.484 0.000 -7.566) 25.627 1.139 ( 14.119 0.000 19.627) 24.178 1.468 ( -13.404 0.000 12.799) 18.533 1.547 ( -18.193 0.000 -16.827) 24.782 2.326 ( 9.605 0.000 10.035) 13.891 2.408 ( -1.767 0.000 3.317) 3.759 2.577 ( 15.921 0.000 24.035) 28.830 2.584 ( 7.226 0.000 6.618) 9.799 2.725 ( 8.810 0.000 -1.595) 8.953 2.803 ( -2.040 0.000 -6.450) 6.765 2.925 ( 10.360 0.000 -0.772) 10.388 2.935 ( 9.837 0.000 7.389) 12.303 3.225 ( -2.945 0.000 7.957) 8.485 3.477 ( -18.584 0.000 18.377) 26.136 3.554 ( -1.444 0.000 5.748) 5.927 3.590 ( -1.933 0.000 -1.400) 2.387 3.861 ( -3.397 0.000 -4.957) 6.010 3.877 ( -3.875 0.000 -12.724) 13.301 4.145 ( 12.162 0.000 9.122) 15.202 4.347 ( -9.017 0.000 6.847) 11.322 4.597 ( 9.071 0.000 7.740) 11.925 4.788 ( -12.234 0.000 8.544) 14.922 4.840 ( -0.193 0.000 1.635) 1.646 4.953 ( -10.744 0.000 -2.067) 10.942 5.132 ( 2.586 0.000 9.877) 10.210 5.255 ( -7.033 0.000 10.680) 12.788 5.396 ( 1.176 0.000 6.489) 6.595 5.412 ( -0.418 0.000 3.950) 3.972 5.684 ( -1.714 0.000 4.403) 4.725 5.721 ( -5.119 0.000 1.811) 5.429 5.901 ( 0.365 0.000 -0.568) 0.675 5.938 ( -2.833 0.000 -3.936) 4.850 6.362 ( 2.068 0.000 5.762) 6.122 6.387 ( -0.712 0.000 7.926) 7.958 6.682 ( 7.740 0.000 -4.014) 8.719 6.806 ( -5.033 0.000 -5.148) 7.200 7.145 ( 6.385 0.000 -6.186) 8.890 7.225 ( -2.250 0.000 -7.640) 7.965 7.445 ( 3.241 0.000 -6.784) 7.519 7.461 ( 1.769 0.000 -4.991) 5.296 7.545 ( 1.332 0.000 -6.949) 7.076 7.564 ( -1.163 0.000 -6.278) 6.385 7.678 ( 0.628 0.000 -11.743) 11.760 7.683 ( 1.315 0.000 -7.559) 7.673 7.982 ( 0.415 0.000 0.828) 0.926 7.986 ( -0.930 0.000 1.683) 1.923 8.266 ( 6.941 0.000 -2.730) 7.459 8.405 ( -6.946 0.000 -4.351) 8.196 9.038 ( 1.287 0.000 -4.048) 4.248 9.066 ( -1.426 0.000 -3.953) 4.203 9.538 ( 8.896 0.000 -20.625) 22.462 9.616 ( -0.692 0.000 -13.453) 13.471 9.978 ( 1.216 0.000 2.845) 3.094 10.013 ( -1.434 0.000 3.206) 3.512 10.106 ( 4.256 0.000 -1.355) 4.467 10.198 ( -4.925 0.000 -3.910) 6.289 10.426 ( 2.296 0.000 2.877) 3.681 10.493 ( -4.841 0.000 3.968) 6.259 10.507 ( 3.111 0.000 0.828) 3.219 10.575 ( -4.710 0.000 5.278) 7.075 10.899 ( 1.330 0.000 0.912) 1.613 10.936 ( -2.562 0.000 2.156) 3.349 11.213 ( 1.616 0.000 1.079) 1.944 11.237 ( -1.162 0.000 1.335) 1.770 13.275 ( 1.597 0.000 1.379) 2.110 13.306 ( -1.743 0.000 0.892) 1.958 13.495 ( 3.326 0.000 -6.837) 7.603 13.539 ( -1.673 0.000 -4.972) 5.245 15.064 ( 1.119 0.000 1.756) 2.082 15.088 ( -1.378 0.000 1.814) 2.278 15.294 ( -0.006 0.000 1.812) 1.812 15.297 ( -0.400 0.000 1.425) 1.480 15.574 ( 0.618 0.000 -2.419) 2.497 15.575 ( 0.220 0.000 -0.742) 0.774 15.688 ( 7.380 0.000 -9.193) 11.789 15.806 ( -5.142 0.000 -9.134) 10.482 16.429 ( 2.253 0.000 13.174) 13.365 16.515 ( -7.742 0.000 17.493) 19.130 16.808 ( 3.921 0.000 0.510) 3.954 16.875 ( -3.230 0.000 1.233) 3.457 24.812 ( -0.174 0.000 0.724) 0.745 24.814 ( -0.264 0.000 0.947) 0.983 24.976 ( 1.237 0.000 -0.629) 1.388 24.996 ( -1.028 0.000 -0.335) 1.081 25.802 ( 2.740 0.000 1.970) 3.375 25.849 ( -2.166 0.000 1.191) 2.472 26.096 ( 2.110 0.000 -0.761) 2.243 26.140 ( -2.315 0.000 -2.178) 3.178 26.343 ( -0.024 0.000 -1.626) 1.626 26.346 ( -0.097 0.000 -2.697) 2.699 26.484 ( 1.775 0.000 -2.991) 3.478 26.505 ( -0.620 0.000 -2.370) 2.450 27.966 ( 1.682 0.000 9.258) 9.410 28.014 ( -3.853 0.000 10.647) 11.323 29.028 ( 0.699 0.000 -6.184) 6.223 29.030 ( 0.894 0.000 -8.002) 8.051 ======================= Grid point 60 (22/72) ======================= q-point: ( 0.00 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 0.000 14.656 27.308) 30.993 0.849 ( 0.000 11.909 30.270) 32.528 1.730 ( 0.000 16.963 25.852) 30.920 1.838 ( 0.000 21.114 28.759) 35.677 2.039 ( 0.000 -3.295 -8.932) 9.521 2.063 ( 0.000 9.688 7.872) 12.484 2.260 ( 0.000 8.675 2.757) 9.103 2.547 ( 0.000 1.272 5.396) 5.544 2.576 ( 0.000 5.885 0.140) 5.887 2.781 ( 0.000 4.519 -1.637) 4.806 2.997 ( 0.000 3.918 6.133) 7.278 3.253 ( 0.000 0.958 -15.047) 15.078 3.377 ( 0.000 -10.819 7.079) 12.929 3.506 ( 0.000 9.880 -17.673) 20.247 3.609 ( 0.000 -0.650 8.941) 8.964 3.669 ( 0.000 8.646 -9.489) 12.837 3.815 ( 0.000 1.156 18.694) 18.730 3.949 ( 0.000 -3.308 2.017) 3.874 4.161 ( 0.000 4.530 0.726) 4.588 4.172 ( 0.000 5.572 -11.751) 13.005 4.661 ( 0.000 -15.207 -1.264) 15.260 4.846 ( 0.000 -7.367 11.329) 13.514 4.978 ( 0.000 -9.171 4.201) 10.087 5.117 ( 0.000 -12.091 6.269) 13.619 5.256 ( 0.000 -2.455 -1.433) 2.843 5.331 ( 0.000 -0.866 8.361) 8.405 5.457 ( 0.000 -1.235 2.269) 2.583 5.484 ( 0.000 7.205 0.992) 7.273 5.781 ( 0.000 -5.343 -1.194) 5.475 5.810 ( 0.000 0.298 -3.212) 3.226 6.067 ( 0.000 1.569 7.917) 8.071 6.088 ( 0.000 1.595 0.213) 1.609 6.318 ( 0.000 -4.703 9.194) 10.327 6.323 ( 0.000 7.464 -2.369) 7.831 6.654 ( 0.000 5.543 -9.040) 10.604 6.747 ( 0.000 -6.015 0.335) 6.024 6.925 ( 0.000 3.019 -3.393) 4.541 7.164 ( 0.000 -6.933 -5.995) 9.165 7.311 ( 0.000 6.396 -2.172) 6.755 7.329 ( 0.000 -2.987 -5.069) 5.883 7.548 ( 0.000 -2.410 -4.221) 4.860 7.581 ( 0.000 -2.014 -13.602) 13.750 7.632 ( 0.000 0.495 -0.337) 0.599 7.779 ( 0.000 5.463 -3.033) 6.248 7.899 ( 0.000 -3.900 0.321) 3.913 7.970 ( 0.000 -3.365 2.624) 4.267 8.210 ( 0.000 8.720 -3.982) 9.586 8.771 ( 0.000 3.285 2.820) 4.330 8.779 ( 0.000 1.483 -13.968) 14.047 9.037 ( 0.000 5.664 -11.813) 13.101 9.209 ( 0.000 11.132 -11.310) 15.869 9.556 ( 0.000 -3.417 -7.967) 8.669 9.947 ( 0.000 -0.163 3.070) 3.074 9.978 ( 0.000 0.439 0.726) 0.848 10.099 ( 0.000 1.156 2.698) 2.935 10.363 ( 0.000 -2.908 -2.762) 4.010 10.421 ( 0.000 1.563 -0.816) 1.763 10.445 ( 0.000 9.281 -1.686) 9.433 10.649 ( 0.000 4.733 -0.796) 4.799 10.719 ( 0.000 -12.460 6.412) 14.013 10.843 ( 0.000 1.446 3.500) 3.786 11.018 ( 0.000 -0.356 1.191) 1.243 11.153 ( 0.000 -0.054 1.286) 1.287 11.294 ( 0.000 -0.348 2.326) 2.352 13.232 ( 0.000 -3.774 0.851) 3.869 13.274 ( 0.000 -3.616 0.593) 3.664 13.380 ( 0.000 6.759 -3.841) 7.774 13.601 ( 0.000 2.923 -3.292) 4.402 15.054 ( 0.000 0.184 1.560) 1.571 15.128 ( 0.000 0.440 1.189) 1.268 15.288 ( 0.000 0.567 -1.377) 1.489 15.356 ( 0.000 2.967 -1.801) 3.471 15.389 ( 0.000 0.521 1.697) 1.775 15.601 ( 0.000 1.593 -1.772) 2.382 15.636 ( 0.000 5.375 -3.567) 6.451 15.879 ( 0.000 -1.745 -6.722) 6.945 16.402 ( 0.000 -2.092 8.333) 8.591 16.648 ( 0.000 -7.181 3.725) 8.090 16.832 ( 0.000 -11.939 14.466) 18.756 16.873 ( 0.000 -1.301 1.448) 1.947 24.825 ( 0.000 0.483 1.089) 1.192 24.826 ( 0.000 0.055 -0.156) 0.165 24.947 ( 0.000 0.435 -0.869) 0.972 25.014 ( 0.000 -1.225 -0.109) 1.230 25.747 ( 0.000 1.407 2.141) 2.562 26.036 ( 0.000 6.465 -2.429) 6.906 26.129 ( 0.000 -2.330 -3.555) 4.251 26.209 ( 0.000 3.177 -2.547) 4.072 26.222 ( 0.000 1.668 -2.879) 3.327 26.357 ( 0.000 1.567 -0.514) 1.650 26.503 ( 0.000 7.637 -0.659) 7.665 26.560 ( 0.000 4.030 -0.802) 4.109 27.949 ( 0.000 0.904 7.463) 7.518 28.320 ( 0.000 -1.780 3.098) 3.572 28.592 ( 0.000 -9.701 1.307) 9.789 29.018 ( 0.000 -3.017 -4.013) 5.020 ======================= Grid point 61 (23/72) ======================= q-point: ( 0.20 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 13.290 18.301 8.562) 24.184 1.192 ( 15.703 19.299 23.094) 33.946 1.702 ( -3.574 4.455 7.384) 9.335 1.916 ( -5.196 9.871 -7.264) 13.312 2.079 ( 25.049 23.274 40.628) 53.102 2.276 ( 8.304 2.467 0.869) 8.706 2.395 ( 14.948 4.298 6.743) 16.953 2.539 ( -0.553 2.619 2.401) 3.596 2.595 ( 1.502 1.555 0.425) 2.204 2.720 ( -4.445 3.804 1.040) 5.942 2.961 ( 1.600 6.211 0.800) 6.464 3.166 ( -8.828 10.827 -12.139) 18.507 3.328 ( -7.256 1.761 0.047) 7.466 3.502 ( 4.166 -9.448 0.061) 10.325 3.558 ( -2.135 1.165 5.079) 5.631 3.711 ( -3.538 4.001 7.045) 8.841 3.799 ( 1.319 -4.557 6.757) 8.256 3.912 ( -1.301 -2.056 3.669) 4.402 4.078 ( -5.738 2.263 -7.031) 9.353 4.312 ( 10.282 3.437 1.226) 10.910 4.648 ( -2.083 -11.258 -0.686) 11.470 4.730 ( -11.899 -5.213 10.614) 16.775 4.939 ( -4.701 -8.927 3.259) 10.603 5.077 ( -4.356 -6.152 12.143) 14.293 5.135 ( -8.824 -7.640 1.721) 11.798 5.277 ( -4.867 -0.377 4.525) 6.656 5.366 ( -6.123 -2.788 4.620) 8.161 5.504 ( -0.885 4.206 2.024) 4.751 5.719 ( -4.628 -2.698 1.881) 5.678 5.830 ( 0.069 0.904 -3.453) 3.570 5.972 ( -4.504 1.541 5.661) 7.397 6.098 ( -3.724 6.044 -1.264) 7.211 6.274 ( 0.743 -5.161 5.068) 7.271 6.375 ( 0.740 0.798 7.526) 7.604 6.619 ( 1.994 3.527 -6.758) 7.879 6.879 ( 2.532 1.420 -4.749) 5.566 6.957 ( 7.601 -2.097 -2.209) 8.188 7.185 ( 1.967 -4.839 -7.220) 8.911 7.306 ( 1.654 -2.579 -7.075) 7.710 7.422 ( 5.712 1.575 -4.006) 7.153 7.524 ( -1.818 -1.659 -7.477) 7.871 7.584 ( -0.354 -1.261 -9.498) 9.588 7.644 ( 0.867 1.576 -1.590) 2.401 7.686 ( -1.398 0.159 -4.088) 4.323 7.953 ( 2.868 3.270 0.970) 4.456 8.034 ( 2.457 -1.526 -0.605) 2.954 8.230 ( 2.021 5.916 -2.917) 6.899 8.554 ( -8.564 2.237 -4.134) 9.769 8.983 ( 4.998 -2.384 -3.091) 6.342 9.161 ( 1.530 5.047 -5.585) 7.682 9.278 ( 14.287 4.766 -23.246) 27.698 9.569 ( 1.131 -3.278 -9.044) 9.686 9.945 ( -0.406 -1.302 1.798) 2.257 9.998 ( 2.125 1.013 1.924) 3.041 10.095 ( 0.062 1.464 2.367) 2.784 10.325 ( -3.570 -0.046 -3.341) 4.889 10.410 ( -0.724 0.580 1.348) 1.636 10.466 ( 1.210 5.913 -1.367) 6.188 10.631 ( -2.458 0.492 4.517) 5.166 10.655 ( -3.703 -0.130 2.477) 4.457 10.872 ( 1.770 -0.197 1.516) 2.339 10.987 ( -2.381 0.051 2.133) 3.197 11.182 ( 2.320 0.267 0.507) 2.390 11.278 ( -1.329 0.892 1.773) 2.388 13.209 ( -0.428 -3.775 1.293) 4.013 13.296 ( -0.172 -4.436 1.487) 4.682 13.428 ( 4.143 3.706 -7.134) 9.044 13.603 ( 0.102 3.349 -3.556) 4.886 15.053 ( 0.055 0.335 1.164) 1.213 15.122 ( -0.632 0.850 1.567) 1.892 15.274 ( -0.804 -0.558 -0.684) 1.194 15.339 ( -0.849 2.062 1.845) 2.894 15.459 ( 5.110 -1.486 -2.561) 5.906 15.596 ( -0.640 1.196 -2.065) 2.471 15.652 ( 1.944 4.585 -4.269) 6.559 15.863 ( -1.760 -1.215 -7.170) 7.482 16.387 ( -1.106 -2.745 9.794) 10.231 16.616 ( -6.295 -8.111 14.994) 18.172 16.749 ( -0.688 -1.018 3.783) 3.977 16.889 ( -0.688 -2.895 2.243) 3.726 24.813 ( -0.698 -0.200 0.506) 0.885 24.829 ( -0.164 0.573 0.886) 1.068 24.956 ( 0.843 0.212 -0.816) 1.192 25.006 ( -0.669 -0.756 -0.076) 1.013 25.772 ( 2.584 2.163 1.884) 3.860 25.979 ( -4.523 5.986 -0.368) 7.512 26.090 ( -1.070 1.388 -1.010) 2.022 26.161 ( -0.889 0.013 -1.839) 2.043 26.325 ( 2.086 1.129 -3.494) 4.223 26.413 ( 5.421 1.337 -3.894) 6.807 26.490 ( -1.214 7.415 -0.214) 7.517 26.562 ( 0.140 4.484 -1.127) 4.626 27.945 ( -0.332 0.377 7.080) 7.098 28.165 ( -8.375 2.748 9.263) 12.786 28.757 ( 8.899 -13.257 -6.611) 17.281 29.018 ( -0.027 -3.950 -3.797) 5.479 ======================= Grid point 62 (24/72) ======================= q-point: ( 0.40 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 25.666 16.449 -11.110) 32.446 1.416 ( 9.030 21.950 15.365) 28.274 1.606 ( -7.948 11.836 5.327) 15.219 1.711 ( -16.795 17.153 -9.896) 25.966 2.387 ( 5.808 2.856 0.747) 6.515 2.442 ( 3.154 2.787 4.170) 5.925 2.503 ( 1.125 -2.388 5.612) 6.202 2.583 ( 3.144 1.822 4.302) 5.631 2.787 ( 12.298 3.904 12.809) 18.181 2.832 ( 15.360 7.166 13.604) 21.734 2.985 ( 4.057 6.426 -2.576) 8.024 3.093 ( 1.763 7.338 -4.023) 8.552 3.257 ( -0.257 2.750 4.502) 5.281 3.456 ( -9.870 -2.207 12.516) 16.091 3.519 ( -5.240 -1.604 7.267) 9.102 3.577 ( -8.540 -2.976 7.092) 11.493 3.757 ( -1.068 -3.472 -11.654) 12.207 3.959 ( -1.827 1.767 -0.990) 2.728 4.065 ( 10.642 -6.065 9.134) 15.280 4.326 ( -12.588 -1.789 6.019) 14.067 4.548 ( 1.551 -8.136 3.433) 8.966 4.637 ( -4.817 -9.307 5.649) 11.905 4.802 ( -4.358 -1.867 2.562) 5.390 5.026 ( 0.044 -6.126 11.247) 12.807 5.044 ( -1.880 0.006 1.909) 2.680 5.215 ( -1.557 -1.871 7.681) 8.058 5.268 ( -3.430 -5.037 5.817) 8.425 5.447 ( -3.828 -3.718 5.615) 7.746 5.680 ( 1.016 1.022 3.290) 3.592 5.764 ( -6.364 1.779 3.253) 7.365 5.949 ( 2.551 4.417 -0.935) 5.185 6.020 ( -4.079 5.545 -4.340) 8.137 6.312 ( 2.204 -5.213 6.886) 8.913 6.366 ( -1.151 -1.518 9.827) 10.010 6.710 ( 6.177 2.186 -7.022) 9.604 6.837 ( -4.506 1.793 -4.835) 6.848 7.106 ( 5.374 -3.393 -6.330) 8.970 7.202 ( -0.515 -2.858 -7.007) 7.585 7.369 ( 4.519 -3.830 -8.286) 10.186 7.454 ( -2.392 -3.924 -5.167) 6.915 7.510 ( 0.353 -2.096 -7.086) 7.397 7.579 ( 0.386 1.903 -8.829) 9.040 7.658 ( 0.960 1.483 -3.018) 3.497 7.731 ( 2.649 1.726 -8.680) 9.238 7.983 ( 0.285 1.936 0.563) 2.036 8.056 ( 0.688 3.902 -0.595) 4.007 8.291 ( 4.968 2.643 -2.632) 6.212 8.411 ( -7.415 0.247 -4.297) 8.574 9.063 ( 4.057 2.411 -3.345) 5.785 9.131 ( -2.887 5.579 -4.314) 7.620 9.487 ( 6.127 -4.537 -16.284) 17.980 9.582 ( -0.025 -3.428 -11.817) 12.304 9.935 ( -0.407 -1.579 1.442) 2.176 10.027 ( 0.457 -0.185 3.865) 3.896 10.135 ( 4.403 2.911 -1.025) 5.377 10.243 ( -5.120 1.734 -3.092) 6.227 10.400 ( -0.242 -1.100 4.102) 4.254 10.475 ( -0.153 2.360 0.534) 2.424 10.587 ( -0.839 3.201 4.744) 5.784 10.617 ( -1.351 5.209 -0.717) 5.428 10.895 ( 0.741 -0.061 1.010) 1.254 10.950 ( -1.301 1.176 2.301) 2.893 11.220 ( 1.632 0.707 0.385) 1.819 11.254 ( -1.196 1.255 1.003) 2.003 13.216 ( 0.686 -5.074 0.467) 5.142 13.279 ( -1.025 -2.905 2.515) 3.977 13.485 ( 1.631 0.741 -7.853) 8.055 13.602 ( -0.074 4.216 -3.880) 5.730 15.056 ( 0.178 -0.384 0.409) 0.589 15.110 ( -0.497 1.733 2.473) 3.060 15.265 ( -0.204 -1.467 -0.236) 1.500 15.327 ( -0.397 1.791 2.497) 3.099 15.537 ( 3.027 -2.158 -2.252) 4.346 15.577 ( -1.420 -0.255 -2.063) 2.517 15.704 ( 3.016 1.425 -6.197) 7.038 15.818 ( -2.635 0.740 -8.039) 8.492 16.378 ( 0.116 -4.255 13.498) 14.153 16.499 ( -4.061 -1.681 15.822) 16.421 16.792 ( 3.192 -1.640 0.452) 3.617 16.857 ( -2.419 -1.752 1.324) 3.267 24.803 ( -0.265 -0.452 0.601) 0.797 24.824 ( -0.207 0.672 1.163) 1.359 24.973 ( 0.901 -0.261 -0.678) 1.157 24.994 ( -0.700 -0.277 -0.252) 0.794 25.832 ( 3.459 3.415 1.098) 4.984 25.908 ( -3.326 4.694 1.093) 5.856 26.090 ( 0.610 0.089 -1.482) 1.605 26.140 ( -1.172 0.243 -0.909) 1.503 26.347 ( 0.683 2.264 -3.530) 4.249 26.464 ( -0.605 7.420 0.318) 7.451 26.487 ( 1.748 1.357 -3.439) 4.090 26.562 ( -0.141 5.136 -1.517) 5.357 27.941 ( -0.080 -0.721 6.259) 6.301 28.070 ( -2.362 4.079 9.992) 11.048 28.856 ( 2.346 -12.246 -8.590) 15.141 29.016 ( -0.137 -5.270 -3.268) 6.202 ======================= Grid point 65 (25/72) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.000 16.551 25.055) 30.028 1.356 ( 0.000 29.671 2.085) 29.744 1.805 ( 0.000 3.988 5.012) 6.405 1.978 ( 0.000 -3.113 0.219) 3.120 2.205 ( 0.000 5.610 8.388) 10.091 2.463 ( 0.000 9.242 1.704) 9.397 2.481 ( 0.000 20.091 15.111) 25.139 2.680 ( 0.000 3.364 -0.288) 3.377 2.706 ( 0.000 23.689 18.665) 30.159 2.841 ( 0.000 2.432 0.514) 2.485 3.113 ( 0.000 4.739 1.872) 5.095 3.148 ( 0.000 -3.142 1.647) 3.547 3.170 ( 0.000 -4.264 3.389) 5.447 3.495 ( 0.000 -7.390 -8.394) 11.184 3.585 ( 0.000 -1.608 4.947) 5.202 3.841 ( 0.000 0.616 11.527) 11.543 3.844 ( 0.000 3.283 -7.357) 8.057 3.944 ( 0.000 2.071 -2.008) 2.885 4.171 ( 0.000 -6.807 5.189) 8.559 4.270 ( 0.000 2.367 -12.355) 12.579 4.432 ( 0.000 -3.073 -2.447) 3.928 4.692 ( 0.000 -8.665 6.308) 10.718 4.792 ( 0.000 -9.928 7.585) 12.494 4.845 ( 0.000 -11.161 1.455) 11.255 5.249 ( 0.000 1.277 3.470) 3.697 5.296 ( 0.000 -4.926 9.505) 10.706 5.419 ( 0.000 -2.322 1.628) 2.836 5.573 ( 0.000 3.101 1.621) 3.499 5.717 ( 0.000 -1.638 -3.507) 3.871 5.759 ( 0.000 -5.173 -3.240) 6.104 6.046 ( 0.000 -3.342 3.703) 4.988 6.061 ( 0.000 -1.675 7.716) 7.896 6.262 ( 0.000 -2.292 9.632) 9.901 6.419 ( 0.000 0.104 -1.133) 1.138 6.655 ( 0.000 -2.422 -2.421) 3.425 6.726 ( 0.000 2.230 -10.898) 11.124 6.927 ( 0.000 -3.251 -2.520) 4.113 7.030 ( 0.000 -7.085 -4.511) 8.400 7.269 ( 0.000 -3.210 -2.913) 4.334 7.419 ( 0.000 2.517 -2.826) 3.784 7.514 ( 0.000 -0.534 -4.695) 4.725 7.590 ( 0.000 4.955 -11.852) 12.846 7.637 ( 0.000 0.833 -0.204) 0.858 7.780 ( 0.000 -2.450 0.186) 2.457 7.892 ( 0.000 2.148 0.062) 2.149 8.039 ( 0.000 6.313 -1.158) 6.418 8.346 ( 0.000 5.247 -4.397) 6.846 8.631 ( 0.000 -11.067 -3.900) 11.734 8.846 ( 0.000 4.124 1.596) 4.422 9.135 ( 0.000 3.668 -7.861) 8.675 9.407 ( 0.000 6.752 -15.857) 17.234 9.471 ( 0.000 -4.965 -5.040) 7.075 9.944 ( 0.000 -0.257 1.364) 1.388 9.993 ( 0.000 -0.090 1.845) 1.847 10.135 ( 0.000 2.383 2.272) 3.293 10.307 ( 0.000 -2.234 -0.370) 2.265 10.481 ( 0.000 4.056 -0.852) 4.144 10.523 ( 0.000 -0.779 1.641) 1.817 10.678 ( 0.000 7.735 -0.096) 7.735 10.733 ( 0.000 3.888 -0.949) 4.002 10.884 ( 0.000 2.707 1.733) 3.214 11.013 ( 0.000 0.036 1.415) 1.415 11.153 ( 0.000 0.232 0.637) 0.678 11.302 ( 0.000 0.594 0.102) 0.603 13.155 ( 0.000 -3.965 0.867) 4.059 13.179 ( 0.000 -5.173 2.530) 5.759 13.502 ( 0.000 5.601 -5.624) 7.938 13.662 ( 0.000 3.160 -3.682) 4.852 15.075 ( 0.000 1.678 0.638) 1.795 15.137 ( 0.000 0.491 0.134) 0.509 15.303 ( 0.000 0.903 -2.168) 2.349 15.387 ( 0.000 0.951 -1.849) 2.079 15.418 ( 0.000 2.862 3.252) 4.332 15.636 ( 0.000 2.142 -0.726) 2.261 15.735 ( 0.000 4.410 -7.323) 8.549 15.840 ( 0.000 -1.969 -4.676) 5.073 16.355 ( 0.000 -2.652 7.323) 7.788 16.496 ( 0.000 -6.371 12.596) 14.115 16.716 ( 0.000 -3.804 5.832) 6.963 16.834 ( 0.000 -2.828 1.379) 3.146 24.829 ( 0.000 0.379 -0.684) 0.782 24.837 ( 0.000 0.756 0.888) 1.167 24.955 ( 0.000 0.305 -0.628) 0.698 24.993 ( 0.000 -1.138 0.041) 1.139 25.799 ( 0.000 3.337 1.418) 3.626 26.089 ( 0.000 -1.960 -2.159) 2.916 26.127 ( 0.000 4.203 0.788) 4.277 26.251 ( 0.000 1.659 -1.734) 2.400 26.263 ( 0.000 2.650 -4.178) 4.948 26.409 ( 0.000 3.336 -1.401) 3.618 26.631 ( 0.000 3.130 2.552) 4.038 26.646 ( 0.000 6.322 0.049) 6.322 27.986 ( 0.000 3.164 2.767) 4.204 28.286 ( 0.000 -1.339 4.257) 4.463 28.459 ( 0.000 -5.310 -3.595) 6.412 28.911 ( 0.000 -7.132 -0.938) 7.193 ======================= Grid point 66 (26/72) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 15.325 24.071 2.929) 28.685 1.559 ( 16.918 19.663 10.447) 27.964 1.812 ( 2.339 6.190 4.592) 8.055 2.049 ( 7.088 3.647 -3.468) 8.693 2.366 ( 10.641 2.663 6.094) 12.548 2.436 ( -0.995 4.104 0.798) 4.298 2.549 ( 3.404 16.940 8.408) 19.216 2.674 ( -0.184 5.595 -0.006) 5.598 2.749 ( 3.039 17.034 10.638) 20.312 2.854 ( 4.390 12.813 7.254) 15.364 3.025 ( -2.206 0.924 6.619) 7.038 3.151 ( 1.946 -0.868 -3.762) 4.324 3.260 ( 5.345 -8.530 7.176) 12.362 3.441 ( -8.729 -0.127 -7.130) 11.272 3.573 ( -1.182 -0.745 1.974) 2.418 3.734 ( -4.983 -1.443 6.483) 8.303 3.818 ( -6.933 4.822 6.677) 10.766 3.916 ( -2.222 1.253 -0.628) 2.627 4.088 ( -10.104 -2.147 -3.697) 10.971 4.248 ( 5.565 -9.288 0.998) 10.874 4.489 ( -1.580 -3.106 -1.471) 3.783 4.636 ( -5.734 -6.205 5.891) 10.300 4.747 ( -1.951 -10.575 6.932) 12.794 4.901 ( 4.418 -5.788 6.243) 9.592 5.079 ( -11.783 -0.982 6.358) 13.425 5.285 ( -7.152 -0.970 4.381) 8.443 5.313 ( -6.298 -0.430 4.798) 7.929 5.517 ( -6.006 -1.523 0.350) 6.206 5.680 ( -2.986 -2.807 1.855) 4.499 5.802 ( 2.761 -2.332 -1.832) 4.052 5.990 ( -2.630 -0.805 4.278) 5.086 6.116 ( 3.097 -3.596 7.136) 8.570 6.199 ( -5.330 -1.802 1.985) 5.966 6.376 ( -2.579 -1.989 5.571) 6.453 6.640 ( 2.402 -1.342 -8.773) 9.195 6.872 ( 2.573 -3.305 -4.857) 6.413 6.927 ( 4.576 -1.201 -3.803) 6.070 7.074 ( 3.851 -5.600 -5.963) 9.042 7.262 ( 0.430 -2.295 -5.306) 5.797 7.451 ( 1.224 0.185 -3.529) 3.740 7.498 ( -1.379 -0.098 -5.713) 5.878 7.607 ( 1.393 4.639 -9.669) 10.815 7.665 ( 2.452 1.188 -1.151) 2.958 7.710 ( -0.592 2.140 -2.967) 3.706 7.993 ( 4.864 -0.564 -0.229) 4.902 8.068 ( 2.711 5.568 -1.036) 6.279 8.338 ( -0.454 4.419 -3.779) 5.832 8.515 ( -7.776 -5.730 -3.233) 10.186 8.974 ( 8.444 1.378 -0.214) 8.559 9.214 ( 6.819 1.141 -6.148) 9.252 9.356 ( -3.255 1.206 -11.765) 12.266 9.510 ( 2.094 -1.678 -8.502) 8.916 9.933 ( -0.651 -0.289 0.963) 1.197 10.016 ( 1.783 0.199 2.165) 2.812 10.126 ( -0.179 1.803 2.062) 2.745 10.294 ( -1.696 -1.747 -0.281) 2.451 10.447 ( -1.545 3.444 0.296) 3.786 10.557 ( 1.318 1.630 0.044) 2.097 10.660 ( -1.097 7.470 0.126) 7.552 10.738 ( -0.143 4.146 -1.749) 4.502 10.891 ( 0.752 1.840 1.989) 2.812 10.993 ( -1.507 0.689 1.752) 2.411 11.184 ( 2.636 -0.039 0.131) 2.639 11.294 ( -0.897 0.581 0.008) 1.069 13.129 ( -1.305 -4.198 0.742) 4.459 13.203 ( 1.056 -4.804 3.093) 5.810 13.510 ( 0.789 4.492 -6.951) 8.314 13.666 ( 0.438 3.131 -3.413) 4.652 15.069 ( -0.602 1.202 -0.212) 1.361 15.140 ( 0.273 0.946 1.070) 1.454 15.274 ( -2.178 0.441 -2.463) 3.317 15.380 ( -0.702 2.167 1.704) 2.845 15.454 ( 3.180 1.224 0.029) 3.408 15.624 ( -1.523 1.859 -1.745) 2.970 15.730 ( -0.067 3.406 -5.102) 6.135 15.837 ( -0.462 -1.226 -5.129) 5.294 16.330 ( -1.890 -2.747 8.934) 9.536 16.489 ( -1.372 -5.082 14.045) 14.999 16.714 ( 0.826 -2.550 2.477) 3.650 16.833 ( -0.511 -3.233 1.510) 3.605 24.813 ( -1.031 0.279 -0.138) 1.077 24.842 ( 0.034 0.863 0.990) 1.314 24.958 ( 0.311 -0.059 -0.727) 0.793 24.990 ( -0.243 -0.940 0.019) 0.971 25.833 ( 3.458 3.673 1.260) 5.199 26.046 ( -2.643 1.429 0.079) 3.005 26.138 ( -0.904 3.422 -1.714) 3.932 26.185 ( -2.489 2.392 -1.007) 3.596 26.347 ( 4.008 0.777 -3.779) 5.563 26.445 ( 3.637 2.503 -2.166) 4.918 26.619 ( -1.090 4.879 1.858) 5.333 26.654 ( 0.639 4.689 1.087) 4.855 27.976 ( -0.964 2.959 2.004) 3.702 28.213 ( -4.832 2.279 6.141) 8.139 28.541 ( 5.753 -9.167 -5.985) 12.367 28.897 ( -1.361 -7.726 -0.680) 7.875 ======================= Grid point 67 (27/72) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 20.907 22.569 -9.149) 32.096 1.800 ( 6.398 13.923 4.350) 15.928 1.873 ( 1.360 16.978 4.821) 17.701 2.102 ( -7.875 19.522 -4.607) 21.549 2.327 ( -0.149 -4.491 -6.784) 8.137 2.517 ( 5.646 4.120 0.555) 7.012 2.578 ( -0.577 8.212 0.305) 8.238 2.673 ( -3.075 5.282 -3.066) 6.838 2.870 ( 7.972 3.065 0.056) 8.541 3.017 ( -1.581 0.841 4.297) 4.655 3.044 ( 10.423 9.935 9.598) 17.305 3.207 ( 3.757 5.991 2.376) 7.460 3.301 ( 4.666 1.225 9.136) 10.332 3.385 ( 0.310 -5.693 8.485) 10.223 3.488 ( -5.584 3.215 2.105) 6.779 3.613 ( -8.004 4.160 10.943) 14.182 3.698 ( -4.504 -0.985 3.987) 6.095 3.895 ( 1.365 -6.869 5.382) 8.832 4.027 ( 3.119 0.709 4.221) 5.296 4.268 ( -13.915 -7.519 3.136) 16.125 4.346 ( 2.560 -7.017 3.819) 8.389 4.506 ( -9.968 -6.393 8.233) 14.423 4.731 ( 0.026 -5.556 4.316) 7.036 4.858 ( -4.014 -5.172 7.815) 10.195 5.068 ( 4.836 -1.251 1.942) 5.359 5.190 ( -2.162 -2.430 4.394) 5.467 5.212 ( -0.341 1.251 5.491) 5.642 5.395 ( -7.122 -0.004 4.100) 8.218 5.656 ( 1.393 -3.855 4.112) 5.806 5.755 ( -6.935 -2.164 5.194) 8.931 5.995 ( 3.258 -1.119 -0.616) 3.499 6.100 ( -3.505 2.623 -2.443) 5.013 6.196 ( 2.896 -6.122 6.464) 9.362 6.334 ( -1.909 -2.205 8.521) 9.007 6.712 ( 5.061 -3.173 -6.830) 9.074 6.813 ( -5.156 -4.887 -4.430) 8.373 7.039 ( 3.950 -3.052 -5.793) 7.647 7.120 ( 0.701 -5.070 -5.732) 7.684 7.296 ( 2.234 -3.717 -9.124) 10.102 7.420 ( -2.356 1.243 -5.517) 6.126 7.497 ( 0.309 0.650 -8.053) 8.085 7.625 ( 0.483 2.350 -8.058) 8.407 7.711 ( 2.846 4.070 -0.690) 5.014 7.767 ( 2.962 2.667 -6.696) 7.792 8.016 ( -1.173 1.172 -2.409) 2.924 8.125 ( 2.624 3.143 -0.122) 4.096 8.342 ( 0.676 1.832 -3.033) 3.607 8.402 ( -3.928 -1.369 -3.023) 5.142 9.112 ( 6.803 2.318 -2.088) 7.484 9.226 ( -5.022 3.310 -4.137) 7.300 9.389 ( 4.731 -5.183 -9.254) 11.614 9.519 ( -0.936 -2.310 -7.558) 7.958 9.929 ( 0.065 0.530 -0.438) 0.690 10.033 ( 0.063 0.801 2.745) 2.860 10.158 ( 3.595 -0.259 1.794) 4.026 10.238 ( -4.047 -1.255 0.737) 4.300 10.442 ( 0.552 4.995 -0.494) 5.050 10.549 ( -1.343 4.354 -1.223) 4.718 10.667 ( 1.581 5.208 0.809) 5.503 10.717 ( -1.815 4.743 -1.259) 5.232 10.906 ( 0.577 1.227 0.817) 1.583 10.974 ( -0.533 1.212 2.494) 2.824 11.232 ( 2.314 0.242 -0.289) 2.344 11.270 ( -1.630 0.336 -0.165) 1.672 13.116 ( -0.218 -4.843 0.038) 4.848 13.211 ( 0.058 -3.840 4.347) 5.801 13.523 ( 0.457 2.972 -8.693) 9.199 13.674 ( 0.243 3.133 -3.054) 4.382 15.057 ( -0.444 0.568 -1.270) 1.460 15.145 ( 0.171 1.787 2.475) 3.058 15.244 ( -0.827 -0.589 -2.674) 2.860 15.367 ( -0.511 2.393 2.943) 3.827 15.515 ( 3.102 0.016 -1.656) 3.517 15.583 ( -2.591 1.331 -1.849) 3.450 15.739 ( 0.685 2.238 -3.441) 4.162 15.823 ( -0.726 -0.135 -5.347) 5.398 16.306 ( -0.631 -2.785 11.293) 11.648 16.456 ( -1.437 -2.806 13.436) 13.801 16.750 ( 2.401 -2.626 0.452) 3.587 16.811 ( -1.712 -3.107 1.283) 3.773 24.799 ( -0.397 0.085 0.135) 0.428 24.840 ( -0.152 1.006 1.495) 1.808 24.964 ( 0.265 -0.723 -0.823) 1.127 24.986 ( -0.199 -0.558 -0.028) 0.593 25.912 ( 4.701 4.430 0.800) 6.509 25.994 ( -3.437 4.014 0.678) 5.328 26.114 ( -0.660 2.480 -1.584) 3.016 26.154 ( -1.185 1.244 -0.302) 1.745 26.395 ( 1.311 2.191 -4.429) 5.113 26.514 ( 2.929 1.896 -2.965) 4.579 26.594 ( -1.500 5.358 2.593) 6.138 26.664 ( 0.330 4.174 1.596) 4.481 27.960 ( -0.582 2.609 0.777) 2.784 28.151 ( -1.719 4.346 7.900) 9.179 28.621 ( 2.416 -11.322 -8.755) 14.515 28.872 ( -0.973 -8.765 0.091) 8.819 ======================= Grid point 70 (28/72) ======================= q-point: ( 0.00 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 0.000 19.956 16.932) 26.171 1.715 ( 0.000 3.740 -3.452) 5.090 1.908 ( 0.000 -4.575 6.608) 8.037 2.023 ( 0.000 20.251 1.172) 20.285 2.305 ( 0.000 5.972 5.814) 8.335 2.426 ( 0.000 -9.440 7.323) 11.947 2.612 ( 0.000 0.575 2.055) 2.134 2.714 ( 0.000 -4.018 -1.156) 4.181 2.920 ( 0.000 4.963 4.694) 6.832 3.014 ( 0.000 5.040 3.073) 5.903 3.113 ( 0.000 9.095 -6.990) 11.470 3.267 ( 0.000 -4.565 1.105) 4.697 3.357 ( 0.000 10.209 2.021) 10.407 3.484 ( 0.000 16.314 20.893) 26.508 3.585 ( 0.000 2.216 -2.651) 3.455 3.790 ( 0.000 -3.783 5.902) 7.011 3.835 ( 0.000 -4.087 0.119) 4.089 3.901 ( 0.000 -2.888 2.091) 3.566 4.077 ( 0.000 -0.286 7.390) 7.395 4.221 ( 0.000 -2.994 -7.980) 8.523 4.403 ( 0.000 -4.548 0.782) 4.615 4.545 ( 0.000 -5.091 0.731) 5.143 4.685 ( 0.000 0.433 6.674) 6.688 4.812 ( 0.000 3.355 -3.228) 4.656 5.156 ( 0.000 -8.358 9.073) 12.336 5.238 ( 0.000 -3.175 5.668) 6.496 5.368 ( 0.000 -1.724 -3.474) 3.878 5.640 ( 0.000 1.365 -1.279) 1.871 5.678 ( 0.000 -2.196 -0.295) 2.215 5.716 ( 0.000 3.521 2.252) 4.179 5.984 ( 0.000 -3.634 1.690) 4.008 6.026 ( 0.000 -1.186 7.749) 7.840 6.200 ( 0.000 -4.456 9.709) 10.683 6.324 ( 0.000 -8.045 0.294) 8.050 6.615 ( 0.000 -4.724 -8.458) 9.688 6.742 ( 0.000 -1.100 -6.647) 6.737 6.852 ( 0.000 -2.305 -1.122) 2.563 6.907 ( 0.000 -4.981 -2.793) 5.710 7.221 ( 0.000 -1.193 -3.967) 4.143 7.417 ( 0.000 -1.617 -4.735) 5.003 7.539 ( 0.000 2.971 -2.738) 4.040 7.618 ( 0.000 -0.470 3.704) 3.733 7.739 ( 0.000 -1.639 -0.977) 1.909 7.776 ( 0.000 9.495 -11.010) 14.539 7.938 ( 0.000 2.045 0.102) 2.047 8.127 ( 0.000 2.089 -0.940) 2.291 8.406 ( 0.000 1.275 -3.563) 3.784 8.440 ( 0.000 -7.850 -1.563) 8.004 8.911 ( 0.000 2.521 -0.011) 2.521 9.176 ( 0.000 0.559 -5.476) 5.505 9.394 ( 0.000 -2.439 -2.195) 3.282 9.472 ( 0.000 0.804 -9.335) 9.370 9.934 ( 0.000 -0.800 -0.542) 0.967 9.955 ( 0.000 -2.980 3.488) 4.588 10.196 ( 0.000 3.679 0.001) 3.679 10.285 ( 0.000 -0.215 0.885) 0.911 10.551 ( 0.000 2.901 -1.678) 3.352 10.561 ( 0.000 4.019 -0.638) 4.070 10.801 ( 0.000 3.524 -1.069) 3.683 10.820 ( 0.000 6.194 -2.000) 6.509 10.934 ( 0.000 2.250 0.928) 2.434 11.018 ( 0.000 0.277 1.635) 1.658 11.166 ( 0.000 1.167 -0.628) 1.325 11.303 ( 0.000 -0.649 -1.440) 1.580 13.091 ( 0.000 -2.693 1.567) 3.115 13.094 ( 0.000 -3.565 3.125) 4.740 13.596 ( 0.000 4.424 -5.195) 6.823 13.713 ( 0.000 2.030 -4.464) 4.904 15.107 ( 0.000 1.548 0.113) 1.552 15.146 ( 0.000 0.372 -0.359) 0.517 15.322 ( 0.000 1.318 -3.036) 3.310 15.402 ( 0.000 0.624 -2.077) 2.169 15.499 ( 0.000 5.396 3.269) 6.309 15.679 ( 0.000 2.218 -1.085) 2.469 15.800 ( 0.000 2.529 -5.870) 6.392 15.817 ( 0.000 -0.194 -1.963) 1.973 16.306 ( 0.000 -2.433 6.328) 6.780 16.409 ( 0.000 -3.393 12.083) 12.550 16.646 ( 0.000 -3.450 2.444) 4.228 16.768 ( 0.000 -4.061 1.157) 4.223 24.842 ( 0.000 1.044 -1.142) 1.547 24.853 ( 0.000 0.906 0.585) 1.079 24.956 ( 0.000 -0.251 -0.450) 0.515 24.970 ( 0.000 -1.300 0.376) 1.353 25.860 ( 0.000 2.988 0.932) 3.130 26.050 ( 0.000 -2.187 -1.155) 2.474 26.208 ( 0.000 4.230 1.009) 4.348 26.287 ( 0.000 2.058 -1.214) 2.390 26.317 ( 0.000 3.100 -3.303) 4.530 26.464 ( 0.000 1.982 -2.066) 2.863 26.673 ( 0.000 1.198 4.110) 4.281 26.719 ( 0.000 1.282 2.116) 2.474 28.062 ( 0.000 4.206 -2.772) 5.037 28.294 ( 0.000 2.811 5.736) 6.388 28.366 ( 0.000 -4.714 -5.562) 7.290 28.775 ( 0.000 -6.846 0.594) 6.871 ======================= Grid point 71 (29/72) ======================= q-point: ( 0.20 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 14.952 14.164 9.194) 22.555 1.805 ( 9.686 5.535 -5.867) 12.605 1.974 ( 7.248 6.295 4.741) 10.707 2.139 ( 10.205 10.735 1.442) 14.881 2.336 ( 1.750 -3.822 7.897) 8.946 2.488 ( 6.346 -0.517 -1.904) 6.646 2.678 ( 3.439 -3.478 0.443) 4.911 2.768 ( 6.539 3.373 1.286) 7.470 2.915 ( -0.605 6.128 0.419) 6.172 2.989 ( -2.911 4.092 1.211) 5.166 3.117 ( 1.383 3.119 -1.111) 3.589 3.201 ( -2.069 4.522 -5.156) 7.163 3.364 ( -0.188 7.368 12.277) 14.320 3.497 ( -1.462 7.573 4.883) 9.128 3.625 ( 3.611 10.842 9.778) 15.039 3.695 ( -4.680 -2.642 5.932) 8.004 3.829 ( -6.344 -2.607 4.055) 7.968 3.858 ( -4.465 -5.929 -0.006) 7.422 4.031 ( -2.597 -1.437 2.559) 3.919 4.151 ( -4.391 -0.076 0.645) 4.439 4.395 ( -3.891 -5.619 0.718) 6.872 4.469 ( -5.630 -8.955 7.488) 12.960 4.679 ( -0.078 1.637 1.568) 2.267 4.915 ( 8.443 3.157 1.128) 9.084 5.005 ( -10.448 -5.128 7.080) 13.623 5.241 ( -4.931 -1.714 2.897) 5.970 5.360 ( 1.246 1.310 3.661) 4.083 5.518 ( -11.577 4.186 1.813) 12.443 5.622 ( -3.474 -1.766 2.119) 4.436 5.784 ( 2.386 0.501 0.770) 2.557 5.933 ( -4.607 -4.054 4.561) 7.646 6.037 ( 1.905 -4.564 6.098) 7.852 6.147 ( -3.935 -4.446 1.533) 6.132 6.286 ( -1.363 -6.848 5.298) 8.764 6.581 ( -1.264 -5.147 -7.429) 9.126 6.732 ( -3.178 -9.596 -1.985) 10.302 6.924 ( 6.086 0.165 -5.068) 7.922 6.996 ( 5.516 -2.292 -6.613) 8.912 7.233 ( 1.390 -0.545 -6.132) 6.311 7.429 ( 0.894 -2.178 -5.607) 6.082 7.530 ( -0.588 2.763 -3.908) 4.822 7.660 ( 4.630 1.029 4.377) 6.454 7.698 ( -2.743 1.340 -3.042) 4.310 7.809 ( 2.846 7.432 -10.045) 12.815 7.981 ( 3.583 -0.843 -0.678) 3.742 8.159 ( 2.283 3.425 -1.054) 4.250 8.384 ( -3.361 -3.611 -2.468) 5.516 8.392 ( -2.174 -1.592 -1.955) 3.329 9.003 ( 7.987 1.000 -0.329) 8.056 9.211 ( 3.235 -1.427 -5.644) 6.660 9.348 ( -3.497 -0.181 -3.012) 4.618 9.499 ( 1.302 -0.602 -6.677) 6.830 9.923 ( 0.177 -0.722 -0.030) 0.744 9.997 ( 3.297 -1.581 2.453) 4.403 10.174 ( -1.936 2.911 -0.135) 3.498 10.275 ( -1.518 -0.157 1.184) 1.931 10.529 ( -0.178 4.507 -1.517) 4.759 10.602 ( 2.178 2.875 -0.737) 3.681 10.794 ( -1.888 5.286 -2.346) 6.084 10.807 ( -0.233 3.888 -1.452) 4.157 10.931 ( -0.085 2.043 1.649) 2.627 11.011 ( -0.705 0.870 1.555) 1.916 11.186 ( 1.907 0.360 -0.776) 2.090 11.294 ( -0.938 -0.602 -1.374) 1.769 13.060 ( -1.471 -2.915 1.076) 3.438 13.125 ( 1.523 -3.194 3.964) 5.314 13.592 ( -0.376 4.008 -6.558) 7.695 13.716 ( 0.289 1.960 -3.847) 4.327 15.092 ( -1.231 1.047 -1.171) 1.996 15.157 ( 0.967 0.893 0.858) 1.571 15.291 ( -2.661 1.316 -3.619) 4.681 15.410 ( 0.262 0.848 -0.084) 0.891 15.512 ( 1.286 4.545 1.530) 4.965 15.666 ( -1.509 2.468 -1.457) 3.239 15.785 ( -0.559 2.453 -2.834) 3.789 15.825 ( 0.071 0.057 -3.443) 3.445 16.290 ( -1.209 -1.547 7.356) 7.613 16.408 ( -0.442 -3.771 11.964) 12.552 16.658 ( 1.419 -3.072 1.338) 3.639 16.763 ( -0.661 -4.127 1.115) 4.326 24.825 ( -1.155 0.999 -0.676) 1.670 24.861 ( 0.267 1.101 0.786) 1.379 24.950 ( -0.432 -0.835 -0.626) 1.130 24.971 ( 0.076 -1.019 0.295) 1.063 25.899 ( 3.950 3.192 0.858) 5.151 26.055 ( 0.504 -0.278 -0.463) 0.738 26.204 ( -0.874 3.300 -0.084) 3.415 26.243 ( -3.504 3.511 -1.007) 5.061 26.360 ( 3.737 0.858 -3.243) 5.022 26.492 ( 2.646 1.926 -2.144) 3.912 26.675 ( 0.127 1.301 4.252) 4.448 26.712 ( -0.686 1.115 2.461) 2.787 28.047 ( -1.375 3.921 -2.971) 5.108 28.263 ( -2.162 3.305 5.519) 6.787 28.405 ( 2.980 -5.197 -6.079) 8.535 28.753 ( -2.080 -6.979 0.837) 7.331 ======================= Grid point 72 (30/72) ======================= q-point: ( 0.40 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 9.521 2.692 -0.102) 9.894 2.024 ( 8.925 8.825 -1.322) 12.621 2.139 ( 11.206 9.829 -3.882) 15.403 2.265 ( 1.818 1.452 -3.885) 4.528 2.341 ( -4.707 3.994 2.934) 6.835 2.555 ( 0.483 2.237 -3.730) 4.376 2.716 ( 3.293 1.722 -5.663) 6.774 2.855 ( 0.883 9.970 -0.055) 10.009 2.911 ( 0.494 7.014 -5.408) 8.870 2.982 ( 0.433 -2.617 -6.379) 6.909 3.178 ( 4.448 2.042 8.139) 9.498 3.238 ( 5.264 3.071 -0.123) 6.096 3.322 ( -3.870 2.454 7.842) 9.083 3.448 ( -3.700 5.949 6.033) 9.245 3.620 ( -1.728 3.980 -1.876) 4.727 3.686 ( 0.997 7.914 11.887) 14.315 3.727 ( -3.228 0.486 8.558) 9.159 3.764 ( -1.998 -3.888 9.155) 10.145 4.009 ( 1.381 -4.052 7.410) 8.558 4.132 ( 1.124 -1.257 7.520) 7.707 4.247 ( -7.611 -4.934 3.957) 9.896 4.347 ( -8.864 -9.823 12.101) 17.930 4.682 ( 0.331 0.169 0.842) 0.920 4.866 ( -3.669 0.935 6.908) 7.877 5.018 ( 0.722 0.372 2.846) 2.959 5.157 ( -3.024 1.713 5.064) 6.142 5.308 ( -0.210 6.769 4.666) 8.224 5.424 ( -1.387 2.632 1.376) 3.278 5.578 ( 0.100 -2.897 5.541) 6.253 5.712 ( -7.792 -1.678 6.868) 10.521 5.913 ( 1.548 -6.594 -0.499) 6.792 6.066 ( 1.106 -5.706 1.262) 5.947 6.124 ( 0.158 -2.261 2.672) 3.503 6.262 ( -1.085 -5.474 5.706) 7.981 6.592 ( 2.238 -8.639 -4.219) 9.871 6.661 ( -4.017 -10.314 -2.703) 11.394 7.000 ( 2.184 -1.196 -6.675) 7.125 7.048 ( 0.749 -1.505 -5.778) 6.017 7.258 ( 0.784 -0.670 -9.178) 9.236 7.431 ( -0.391 -1.083 -6.963) 7.057 7.531 ( 0.434 2.478 -6.589) 7.053 7.663 ( -0.955 1.810 -4.245) 4.713 7.773 ( 6.147 1.049 0.475) 6.254 7.848 ( 0.213 5.196 -6.978) 8.703 8.037 ( 1.981 1.302 -3.342) 4.098 8.167 ( -1.207 1.704 -0.545) 2.158 8.332 ( -1.255 -2.623 -2.527) 3.852 8.380 ( 0.200 -0.537 -0.991) 1.145 9.139 ( 6.111 0.317 -1.043) 6.208 9.229 ( -3.232 -2.603 -3.776) 5.611 9.332 ( 2.714 -0.424 -4.927) 5.641 9.494 ( -1.506 -0.803 -3.399) 3.804 9.943 ( 1.420 0.879 -1.564) 2.288 10.049 ( 1.307 0.656 1.909) 2.405 10.152 ( 0.586 0.057 1.047) 1.201 10.225 ( -3.262 0.097 1.751) 3.704 10.547 ( 1.444 5.212 -2.080) 5.795 10.624 ( 0.038 3.409 -1.000) 3.553 10.764 ( -0.700 4.412 -1.933) 4.867 10.793 ( -1.105 3.499 -1.216) 3.865 10.939 ( 0.724 1.969 0.730) 2.221 10.996 ( -0.663 1.151 2.441) 2.779 11.225 ( 2.008 -0.889 -1.268) 2.535 11.270 ( -1.526 -0.224 -1.092) 1.890 13.041 ( -0.504 -2.943 0.336) 3.005 13.145 ( 0.558 -2.907 5.307) 6.077 13.586 ( -0.198 3.334 -8.638) 9.261 13.720 ( 0.153 1.814 -3.026) 3.531 15.073 ( -0.616 0.839 -2.232) 2.463 15.175 ( 0.726 1.346 2.048) 2.556 15.247 ( -1.575 0.916 -4.311) 4.680 15.408 ( -0.248 1.464 2.218) 2.669 15.537 ( 1.014 2.344 -1.781) 3.113 15.635 ( -1.304 3.891 -0.033) 4.104 15.788 ( 0.577 2.729 -1.600) 3.215 15.818 ( -0.615 -0.278 -3.356) 3.423 16.274 ( -0.400 -0.690 8.721) 8.757 16.394 ( -0.670 -3.565 11.258) 11.828 16.694 ( 2.135 -3.127 0.463) 3.815 16.742 ( -1.523 -4.014 0.937) 4.394 24.809 ( -0.479 0.974 -0.454) 1.176 24.862 ( -0.049 1.322 1.547) 2.036 24.944 ( -0.163 -1.385 -0.967) 1.697 24.972 ( -0.018 -0.942 0.234) 0.971 25.988 ( 5.115 3.497 0.667) 6.232 26.055 ( -1.353 2.441 0.425) 2.823 26.175 ( -1.558 3.365 -0.957) 3.829 26.186 ( -1.993 2.238 -0.559) 3.048 26.421 ( 1.986 0.532 -4.105) 4.591 26.546 ( 2.580 1.238 -2.664) 3.910 26.666 ( -1.129 1.883 4.829) 5.305 26.702 ( -0.164 0.399 3.456) 3.482 28.024 ( -0.796 3.564 -3.228) 4.874 28.233 ( -0.904 4.233 6.137) 7.510 28.451 ( 1.593 -6.205 -8.406) 10.569 28.715 ( -1.503 -7.258 1.680) 7.600 ======================= Grid point 75 (31/72) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 0.000 -1.560 -4.058) 4.348 1.787 ( 0.000 1.891 5.840) 6.138 1.836 ( 0.000 9.914 9.871) 13.990 2.200 ( 0.000 -3.173 7.411) 8.062 2.272 ( 0.000 -3.676 10.994) 11.592 2.482 ( 0.000 6.053 -3.575) 7.030 2.626 ( 0.000 4.677 5.009) 6.853 2.646 ( 0.000 0.617 1.423) 1.552 3.001 ( 0.000 2.872 2.901) 4.082 3.059 ( 0.000 -0.197 2.051) 2.060 3.148 ( 0.000 -5.262 -0.259) 5.269 3.224 ( 0.000 -1.674 -5.239) 5.500 3.473 ( 0.000 -2.946 -0.694) 3.027 3.503 ( 0.000 -11.209 9.590) 14.752 3.642 ( 0.000 -0.533 8.102) 8.119 3.652 ( 0.000 11.397 -1.860) 11.548 3.879 ( 0.000 9.301 2.679) 9.679 4.093 ( 0.000 2.143 3.141) 3.802 4.129 ( 0.000 6.451 -4.240) 7.719 4.239 ( 0.000 4.455 1.979) 4.875 4.325 ( 0.000 -1.003 3.320) 3.468 4.493 ( 0.000 -0.874 2.294) 2.455 4.730 ( 0.000 1.657 7.337) 7.522 4.751 ( 0.000 -9.271 4.549) 10.327 5.097 ( 0.000 3.012 1.852) 3.536 5.168 ( 0.000 -2.539 4.500) 5.167 5.401 ( 0.000 3.870 -5.778) 6.954 5.595 ( 0.000 -4.708 -6.148) 7.743 5.701 ( 0.000 5.669 0.431) 5.686 5.803 ( 0.000 2.869 6.675) 7.265 5.917 ( 0.000 -2.338 1.050) 2.563 6.026 ( 0.000 -0.720 9.985) 10.011 6.098 ( 0.000 -5.609 9.832) 11.320 6.179 ( 0.000 -6.083 -2.357) 6.524 6.481 ( 0.000 -6.070 -1.142) 6.177 6.656 ( 0.000 -7.310 2.257) 7.651 6.853 ( 0.000 1.334 -7.544) 7.661 6.871 ( 0.000 0.409 -6.835) 6.847 7.227 ( 0.000 1.519 -8.691) 8.823 7.363 ( 0.000 -4.061 -6.350) 7.538 7.602 ( 0.000 2.271 0.726) 2.384 7.608 ( 0.000 -0.279 3.229) 3.241 7.739 ( 0.000 2.792 0.383) 2.818 7.890 ( 0.000 0.925 -3.010) 3.149 7.974 ( 0.000 2.594 -1.503) 2.998 8.102 ( 0.000 -3.848 0.639) 3.901 8.365 ( 0.000 -0.429 -2.723) 2.756 8.407 ( 0.000 -0.945 -3.148) 3.287 8.962 ( 0.000 3.662 -1.276) 3.878 9.150 ( 0.000 -3.403 -3.859) 5.145 9.383 ( 0.000 0.926 -1.446) 1.717 9.457 ( 0.000 -1.945 -4.704) 5.090 9.912 ( 0.000 -1.220 0.824) 1.472 9.917 ( 0.000 -0.847 -1.559) 1.774 10.257 ( 0.000 2.541 -0.252) 2.553 10.289 ( 0.000 0.375 0.858) 0.936 10.603 ( 0.000 2.229 -1.736) 2.825 10.620 ( 0.000 1.843 -0.602) 1.939 10.873 ( 0.000 3.938 -1.176) 4.110 10.906 ( 0.000 2.939 -2.288) 3.725 10.964 ( 0.000 0.932 0.632) 1.126 11.013 ( 0.000 -1.018 1.473) 1.790 11.198 ( 0.000 2.082 -1.718) 2.699 11.278 ( 0.000 -1.792 -2.154) 2.802 13.047 ( 0.000 -1.436 3.238) 3.543 13.052 ( 0.000 -1.408 2.423) 2.802 13.670 ( 0.000 3.284 -4.946) 5.937 13.734 ( 0.000 0.160 -4.926) 4.929 15.131 ( 0.000 0.957 -0.188) 0.976 15.149 ( 0.000 -0.032 -0.375) 0.376 15.354 ( 0.000 1.899 -3.512) 3.992 15.406 ( 0.000 -0.332 -2.707) 2.727 15.607 ( 0.000 5.457 0.675) 5.499 15.710 ( 0.000 0.565 -2.698) 2.756 15.831 ( 0.000 1.330 0.840) 1.573 15.836 ( 0.000 1.373 -1.686) 2.175 16.271 ( 0.000 -0.894 6.366) 6.428 16.346 ( 0.000 -3.490 10.776) 11.327 16.600 ( 0.000 -0.931 0.584) 1.098 16.687 ( 0.000 -4.250 0.797) 4.324 24.866 ( 0.000 1.279 -1.533) 1.996 24.871 ( 0.000 0.910 0.011) 0.910 24.946 ( 0.000 -0.783 -0.103) 0.789 24.946 ( 0.000 -1.091 0.762) 1.331 25.913 ( 0.000 2.575 0.464) 2.616 26.006 ( 0.000 -2.397 -0.500) 2.448 26.282 ( 0.000 3.406 -0.089) 3.407 26.323 ( 0.000 1.392 -1.066) 1.753 26.380 ( 0.000 3.441 -2.131) 4.048 26.476 ( 0.000 -0.746 -2.056) 2.188 26.680 ( 0.000 -0.164 4.330) 4.333 26.709 ( 0.000 -1.629 3.410) 3.779 28.133 ( 0.000 3.478 -4.089) 5.368 28.280 ( 0.000 -4.357 -5.020) 6.647 28.392 ( 0.000 6.819 4.169) 7.993 28.651 ( 0.000 -6.326 1.232) 6.445 ======================= Grid point 76 (32/72) ======================= q-point: ( 0.20 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 4.360 -0.696 -4.165) 6.070 1.908 ( 8.233 -2.274 1.634) 8.697 2.029 ( 15.419 7.567 3.773) 17.585 2.237 ( 2.812 -1.065 7.121) 7.730 2.322 ( 7.173 0.216 8.582) 11.187 2.527 ( 3.864 5.644 -1.833) 7.081 2.628 ( 3.571 -0.268 -1.031) 3.727 2.786 ( 9.718 0.039 4.724) 10.805 2.975 ( -2.693 0.660 -2.670) 3.849 3.057 ( -3.014 -1.052 -2.785) 4.237 3.106 ( 3.290 0.948 1.751) 3.845 3.279 ( 2.683 -0.915 -1.362) 3.145 3.456 ( -0.784 -7.462 5.602) 9.363 3.518 ( -1.199 3.621 5.340) 6.562 3.635 ( 1.720 -1.262 4.116) 4.636 3.680 ( 0.783 5.349 5.359) 7.612 3.845 ( -2.264 8.869 1.334) 9.251 3.957 ( -9.517 2.468 -0.628) 9.852 4.100 ( -6.298 5.701 2.656) 8.901 4.217 ( -3.133 2.509 3.497) 5.323 4.287 ( -4.254 -1.562 4.560) 6.428 4.387 ( -8.524 -0.305 4.245) 9.527 4.676 ( -3.262 -4.179 5.229) 7.446 4.776 ( -1.992 -10.368 5.366) 11.843 5.088 ( 3.137 8.278 1.313) 8.950 5.237 ( 4.187 0.518 4.888) 6.457 5.407 ( 1.619 4.914 -1.763) 5.466 5.580 ( -3.002 -1.164 -2.395) 4.012 5.648 ( -4.550 5.607 4.264) 8.385 5.801 ( -1.648 -0.565 2.058) 2.696 5.906 ( -8.992 1.338 7.644) 11.878 5.959 ( -0.397 -2.293 2.310) 3.279 6.044 ( -3.684 -3.982 2.240) 5.869 6.150 ( 0.973 -6.740 6.964) 9.740 6.442 ( -2.675 -8.219 -2.135) 8.903 6.549 ( -7.114 -9.285 1.803) 11.835 6.926 ( 5.471 0.361 -8.088) 9.771 7.000 ( 7.464 2.052 -8.066) 11.180 7.231 ( 0.418 0.274 -9.540) 9.553 7.367 ( 0.397 -4.509 -7.505) 8.765 7.576 ( -0.743 1.834 -0.516) 2.045 7.662 ( 3.421 -0.709 2.546) 4.323 7.738 ( -0.252 2.934 0.596) 3.004 7.889 ( 0.089 -0.835 -2.295) 2.444 7.991 ( 2.992 3.857 -3.181) 5.826 8.174 ( 5.974 -2.370 0.522) 6.448 8.321 ( -3.985 -0.164 -3.049) 5.021 8.393 ( -1.433 -0.443 -2.234) 2.691 9.023 ( 5.796 1.906 -1.098) 6.199 9.165 ( 1.242 -3.347 -3.536) 5.025 9.363 ( -1.616 1.405 -2.399) 3.216 9.473 ( 0.968 -1.956 -3.082) 3.776 9.913 ( 1.530 -0.292 -1.367) 2.073 9.972 ( 4.341 -0.943 0.713) 4.499 10.221 ( -3.190 1.820 -0.858) 3.772 10.283 ( -1.358 0.768 1.357) 2.068 10.600 ( 0.517 2.828 -1.557) 3.270 10.645 ( 1.881 1.287 -0.616) 2.361 10.863 ( -1.446 3.036 -2.251) 4.047 10.886 ( -1.692 3.385 -1.922) 4.245 10.960 ( -0.080 0.928 1.084) 1.429 11.015 ( 0.047 -0.577 1.710) 1.805 11.201 ( 0.324 1.202 -2.038) 2.388 11.273 ( -0.488 -1.393 -1.866) 2.380 13.020 ( -1.331 -1.285 1.573) 2.429 13.081 ( 1.598 -1.477 4.387) 4.897 13.658 ( -1.083 2.746 -6.346) 6.998 13.739 ( 0.380 0.489 -4.079) 4.126 15.106 ( -1.588 0.433 -1.587) 2.286 15.171 ( 1.414 0.529 0.899) 1.757 15.320 ( -2.831 1.543 -4.315) 5.387 15.417 ( 0.542 -0.012 -1.241) 1.354 15.605 ( -0.307 4.636 -0.396) 4.663 15.709 ( -0.011 1.554 -1.675) 2.285 15.814 ( -0.996 0.633 -0.676) 1.360 15.846 ( 0.335 1.930 -0.149) 1.964 16.271 ( 0.045 -0.368 6.812) 6.822 16.340 ( -0.669 -3.425 10.390) 10.960 16.612 ( 1.253 -1.288 0.411) 1.843 16.682 ( -0.483 -4.058 0.707) 4.147 24.849 ( -1.007 1.505 -1.028) 2.082 24.882 ( 0.499 0.871 -0.049) 1.005 24.930 ( -0.998 -1.031 0.018) 1.435 24.951 ( 0.025 -1.124 0.483) 1.224 25.954 ( 4.201 2.659 0.469) 4.993 26.037 ( 2.932 -1.510 -0.297) 3.311 26.259 ( -2.030 2.301 -0.598) 3.126 26.307 ( -2.985 2.830 0.008) 4.113 26.383 ( 1.837 1.395 -3.108) 3.870 26.509 ( 2.720 -0.096 -2.011) 3.385 26.679 ( -0.201 -0.467 4.626) 4.654 26.706 ( -0.329 -1.230 3.526) 3.749 28.111 ( -1.983 2.727 -4.575) 5.684 28.291 ( 0.864 -2.100 -1.949) 2.993 28.388 ( -0.284 4.574 0.901) 4.670 28.634 ( -1.681 -5.702 1.386) 6.104 ======================= Grid point 77 (33/72) ======================= q-point: ( 0.40 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 7.244 -3.530 -5.681) 9.859 1.999 ( 1.112 -5.667 -2.115) 6.150 2.228 ( 4.917 0.664 -8.549) 9.885 2.321 ( 1.958 1.223 3.357) 4.075 2.431 ( 5.184 9.436 8.378) 13.643 2.640 ( 4.270 -1.727 0.599) 4.644 2.738 ( 8.790 1.540 -7.449) 11.625 2.879 ( -0.795 -1.503 3.909) 4.263 2.914 ( -2.087 1.499 -7.978) 8.382 3.091 ( 2.915 1.481 -1.745) 3.706 3.195 ( 6.157 -0.067 -5.036) 7.955 3.310 ( 1.231 4.813 5.272) 7.244 3.432 ( -2.297 3.346 4.952) 6.403 3.488 ( -2.487 -0.497 5.764) 6.298 3.633 ( -0.744 2.890 2.102) 3.650 3.686 ( 2.053 0.573 5.556) 5.951 3.784 ( -4.555 7.607 5.920) 10.661 3.876 ( -4.398 1.343 5.830) 7.426 3.982 ( 1.538 5.175 5.975) 8.052 4.133 ( -4.126 -3.516 5.035) 7.398 4.176 ( -7.426 -6.028 9.042) 13.162 4.244 ( -5.491 5.478 7.751) 10.965 4.640 ( 0.347 -5.980 3.096) 6.742 4.716 ( -3.262 -12.163 3.110) 12.971 5.176 ( 4.588 11.144 5.572) 13.277 5.284 ( 0.209 8.272 4.998) 9.667 5.430 ( -3.362 6.219 4.611) 8.440 5.506 ( 1.503 4.499 3.521) 5.907 5.576 ( -2.928 2.796 6.029) 7.262 5.713 ( -5.270 1.395 5.875) 8.015 5.786 ( -2.325 -4.526 -1.663) 5.353 5.934 ( -0.768 -7.790 -0.208) 7.831 6.080 ( 2.845 -1.363 4.370) 5.390 6.147 ( -1.070 -5.562 5.507) 7.900 6.412 ( -0.189 -9.488 -0.977) 9.540 6.453 ( -3.257 -10.866 0.535) 11.357 6.992 ( 1.569 0.356 -10.004) 10.132 7.080 ( 1.712 4.518 -7.522) 8.940 7.239 ( 0.307 -1.643 -10.224) 10.359 7.374 ( 0.240 -5.007 -9.561) 10.795 7.574 ( 0.276 2.081 -2.661) 3.390 7.700 ( 0.159 1.765 -0.193) 1.783 7.744 ( 1.306 -2.769 -0.386) 3.086 7.887 ( -0.508 -2.323 -0.433) 2.417 8.088 ( 6.639 4.886 -4.135) 9.221 8.221 ( -4.916 3.365 -2.944) 6.645 8.286 ( 3.491 -1.574 -1.079) 3.979 8.364 ( -1.658 -1.387 -1.097) 2.424 9.132 ( 4.854 -0.485 -0.611) 4.917 9.177 ( -0.384 -2.409 -2.091) 3.213 9.336 ( -1.070 0.314 -4.568) 4.702 9.478 ( -0.189 -0.836 -0.709) 1.112 9.959 ( 2.554 0.646 -2.226) 3.449 10.056 ( 3.622 0.155 1.635) 3.977 10.162 ( -2.267 0.745 -1.008) 2.591 10.236 ( -3.053 0.732 1.450) 3.458 10.623 ( 1.396 2.671 -1.632) 3.427 10.672 ( 0.714 1.561 -0.300) 1.742 10.826 ( -1.637 2.155 -3.387) 4.335 10.861 ( -0.952 3.632 -1.061) 3.901 10.964 ( 0.303 0.244 0.440) 0.587 11.014 ( -0.113 0.609 2.648) 2.719 11.207 ( 0.271 -0.675 -2.842) 2.933 11.264 ( -0.395 -0.347 -1.153) 1.267 13.003 ( -0.495 -1.199 0.808) 1.528 13.104 ( 0.693 -1.424 5.699) 5.915 13.640 ( -0.605 2.141 -8.154) 8.452 13.744 ( 0.147 0.730 -3.237) 3.321 15.084 ( -0.655 0.310 -2.544) 2.645 15.195 ( 0.994 0.752 1.952) 2.316 15.272 ( -1.884 1.323 -5.146) 5.637 15.421 ( -0.019 0.128 0.450) 0.469 15.597 ( -0.356 3.408 -2.225) 4.086 15.711 ( 0.194 3.493 0.622) 3.554 15.800 ( -0.424 -0.745 -1.995) 2.171 15.849 ( 0.039 2.610 0.523) 2.662 16.273 ( 0.170 0.396 7.719) 7.731 16.327 ( -0.542 -3.213 9.528) 10.070 16.640 ( 1.629 -2.234 0.305) 2.782 16.667 ( -1.155 -3.441 0.477) 3.660 24.835 ( -0.437 1.737 -0.928) 2.017 24.889 ( 0.273 1.310 1.033) 1.691 24.914 ( -0.617 -1.661 -0.813) 1.950 24.950 ( -0.085 -1.324 0.563) 1.441 26.045 ( 4.867 2.520 0.518) 5.505 26.086 ( 1.254 0.743 0.333) 1.495 26.218 ( -1.942 1.588 -0.769) 2.623 26.242 ( -2.910 2.653 -0.728) 4.005 26.423 ( 1.588 -0.090 -3.158) 3.536 26.557 ( 1.995 -0.057 -2.513) 3.209 26.666 ( -1.025 -0.927 5.748) 5.911 26.701 ( -0.083 -0.482 3.633) 3.666 28.079 ( -1.050 2.082 -4.976) 5.495 28.302 ( 0.252 2.296 4.262) 4.848 28.386 ( 0.022 -0.698 -6.321) 6.359 28.604 ( -1.144 -4.388 1.938) 4.932 ======================= Grid point 80 (34/72) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 0.000 -1.840 -1.948) 2.680 1.712 ( 0.000 1.840 -1.949) 2.680 2.068 ( 0.000 -8.855 7.901) 11.868 2.068 ( 0.000 8.855 7.901) 11.868 2.368 ( 0.000 -11.133 10.136) 15.056 2.368 ( 0.000 11.133 10.136) 15.056 2.707 ( 0.000 -1.406 2.676) 3.023 2.707 ( 0.000 1.406 2.676) 3.023 3.051 ( 0.000 -3.562 -0.941) 3.684 3.051 ( 0.000 3.562 -0.941) 3.684 3.121 ( 0.000 -5.978 -0.719) 6.021 3.121 ( 0.000 5.978 -0.719) 6.021 3.386 ( 0.000 -1.024 1.700) 1.984 3.386 ( 0.000 1.024 1.700) 1.984 3.749 ( 0.000 -5.615 6.619) 8.680 3.749 ( 0.000 5.615 6.619) 8.680 4.035 ( 0.000 -10.642 -2.822) 11.010 4.035 ( 0.000 10.642 -2.822) 11.010 4.268 ( 0.000 -7.832 -0.449) 7.845 4.268 ( 0.000 7.832 -0.449) 7.845 4.351 ( 0.000 -6.254 1.398) 6.409 4.351 ( 0.000 6.254 1.398) 6.409 4.714 ( 0.000 -2.452 10.738) 11.014 4.714 ( 0.000 2.452 10.738) 11.014 5.154 ( 0.000 -0.651 0.489) 0.815 5.154 ( 0.000 0.651 0.489) 0.815 5.481 ( 0.000 -5.705 -6.212) 8.435 5.481 ( 0.000 5.705 -6.212) 8.435 5.818 ( 0.000 -1.178 4.294) 4.453 5.818 ( 0.000 1.178 4.294) 4.453 5.971 ( 0.000 -6.333 0.314) 6.340 5.971 ( 0.000 6.333 0.314) 6.340 6.042 ( 0.000 -3.596 8.140) 8.899 6.042 ( 0.000 3.596 8.140) 8.899 6.506 ( 0.000 -7.151 4.206) 8.296 6.506 ( 0.000 7.151 4.206) 8.296 6.875 ( 0.000 -0.194 -9.155) 9.157 6.875 ( 0.000 0.194 -9.155) 9.157 7.279 ( 0.000 -3.981 -8.971) 9.815 7.279 ( 0.000 3.981 -8.971) 9.815 7.611 ( 0.000 -0.150 1.557) 1.564 7.611 ( 0.000 0.150 1.557) 1.564 7.835 ( 0.000 -5.162 2.617) 5.788 7.835 ( 0.000 5.162 2.617) 5.788 8.030 ( 0.000 -3.183 -0.718) 3.263 8.030 ( 0.000 3.183 -0.718) 3.263 8.381 ( 0.000 -1.212 -3.418) 3.627 8.381 ( 0.000 1.212 -3.418) 3.627 9.057 ( 0.000 -5.747 -2.505) 6.269 9.057 ( 0.000 5.747 -2.505) 6.269 9.415 ( 0.000 -1.994 -2.428) 3.142 9.415 ( 0.000 1.994 -2.428) 3.142 9.905 ( 0.000 -0.092 -1.165) 1.169 9.905 ( 0.000 0.092 -1.165) 1.169 10.288 ( 0.000 -0.454 0.232) 0.510 10.288 ( 0.000 0.454 0.232) 0.510 10.631 ( 0.000 -0.473 -1.013) 1.118 10.631 ( 0.000 0.473 -1.013) 1.118 10.929 ( 0.000 -0.817 -1.645) 1.837 10.929 ( 0.000 0.817 -1.645) 1.837 10.982 ( 0.000 -1.511 0.789) 1.705 10.982 ( 0.000 1.511 0.789) 1.705 11.240 ( 0.000 -2.149 -2.154) 3.043 11.240 ( 0.000 2.149 -2.154) 3.043 13.036 ( 0.000 -0.047 3.010) 3.010 13.036 ( 0.000 0.047 3.010) 3.010 13.718 ( 0.000 -1.602 -4.960) 5.212 13.718 ( 0.000 1.602 -4.960) 5.212 15.144 ( 0.000 -0.214 -0.314) 0.380 15.144 ( 0.000 0.214 -0.314) 0.380 15.388 ( 0.000 -1.218 -3.365) 3.579 15.388 ( 0.000 1.218 -3.365) 3.579 15.689 ( 0.000 -2.726 -2.584) 3.756 15.689 ( 0.000 2.726 -2.584) 3.756 15.850 ( 0.000 -0.052 1.650) 1.651 15.850 ( 0.000 0.052 1.650) 1.651 16.284 ( 0.000 -2.398 8.233) 8.575 16.284 ( 0.000 2.398 8.233) 8.575 16.618 ( 0.000 -2.631 0.427) 2.665 16.618 ( 0.000 2.631 0.427) 2.665 24.882 ( 0.000 -0.036 -1.190) 1.191 24.882 ( 0.000 0.036 -1.190) 1.191 24.934 ( 0.000 -0.071 0.706) 0.709 24.934 ( 0.000 0.071 0.706) 0.709 25.960 ( 0.000 -2.458 0.005) 2.458 25.960 ( 0.000 2.458 0.005) 2.458 26.328 ( 0.000 -0.795 -0.950) 1.239 26.328 ( 0.000 0.795 -0.950) 1.239 26.441 ( 0.000 -2.283 -1.719) 2.858 26.441 ( 0.000 2.283 -1.719) 2.858 26.682 ( 0.000 -0.757 4.007) 4.078 26.682 ( 0.000 0.757 4.007) 4.078 28.202 ( 0.000 -3.511 -4.119) 5.413 28.202 ( 0.000 3.511 -4.119) 5.413 28.527 ( 0.000 -6.838 2.136) 7.164 28.527 ( 0.000 6.838 2.136) 7.164 ======================= Grid point 82 (35/72) ======================= q-point: ( 0.20 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 3.758 0.000 -6.388) 7.412 1.849 ( 6.621 0.000 -2.438) 7.056 2.114 ( 6.472 0.000 3.400) 7.310 2.232 ( 13.612 0.000 8.881) 16.253 2.379 ( 5.070 0.000 7.423) 8.989 2.490 ( 6.988 0.000 8.480) 10.988 2.694 ( 2.431 0.000 -2.820) 3.723 2.763 ( 1.706 0.000 5.102) 5.380 2.996 ( -2.947 -0.000 -4.625) 5.484 3.017 ( -0.622 0.000 -2.699) 2.770 3.135 ( 4.189 0.000 -0.420) 4.210 3.229 ( 5.747 0.000 3.476) 6.716 3.361 ( 1.524 0.000 1.070) 1.862 3.519 ( 7.899 0.000 8.161) 11.358 3.665 ( -4.214 0.000 2.228) 4.767 3.773 ( -0.628 0.000 7.609) 7.635 3.996 ( -3.659 -0.000 0.602) 3.708 3.997 ( -8.611 0.000 -2.371) 8.932 4.094 ( -5.620 0.000 -1.776) 5.894 4.234 ( -7.074 0.000 4.521) 8.395 4.294 ( -7.995 0.000 2.501) 8.377 4.383 ( 0.920 -0.000 2.293) 2.471 4.587 ( -9.456 0.000 4.529) 10.484 4.684 ( -3.916 -0.000 10.360) 11.076 5.205 ( 5.789 -0.000 1.879) 6.086 5.236 ( 6.725 0.000 2.459) 7.160 5.475 ( 1.985 0.000 -0.540) 2.057 5.532 ( 0.516 0.000 -5.512) 5.536 5.719 ( -4.563 0.000 8.346) 9.512 5.836 ( -3.860 0.000 3.161) 4.989 5.911 ( -5.438 0.000 0.447) 5.456 5.912 ( -6.975 -0.000 -2.281) 7.338 6.041 ( 1.626 -0.000 7.423) 7.599 6.060 ( 1.902 0.000 8.247) 8.463 6.390 ( -6.919 -0.000 3.067) 7.568 6.400 ( -7.982 0.000 3.956) 8.909 6.935 ( 5.467 0.000 -10.390) 11.740 7.027 ( 9.243 0.000 -9.042) 12.930 7.262 ( -1.280 0.000 -9.482) 9.568 7.282 ( -0.206 -0.000 -9.409) 9.411 7.595 ( 0.015 0.000 0.863) 0.863 7.650 ( 2.034 0.000 2.043) 2.883 7.780 ( -1.785 0.000 -0.416) 1.833 7.856 ( -0.991 0.000 2.371) 2.570 8.091 ( 4.291 -0.000 -1.132) 4.438 8.092 ( 7.217 0.000 -0.081) 7.218 8.331 ( -2.859 0.000 -4.108) 5.005 8.386 ( -1.274 0.000 -2.150) 2.499 9.081 ( 2.793 -0.000 -2.331) 3.638 9.092 ( 2.893 0.000 -1.852) 3.434 9.383 ( -2.026 0.000 -3.470) 4.018 9.447 ( 1.640 0.000 -1.101) 1.975 9.911 ( 2.057 0.000 -2.099) 2.939 9.963 ( 4.599 0.000 0.191) 4.603 10.239 ( -3.541 0.000 -0.992) 3.677 10.293 ( -1.312 0.000 1.205) 1.782 10.630 ( 0.633 0.000 -1.411) 1.546 10.653 ( 1.749 0.000 -0.405) 1.796 10.894 ( -2.641 0.000 -2.891) 3.916 10.933 ( -0.705 0.000 -1.207) 1.398 10.961 ( -0.907 0.000 0.417) 0.998 11.002 ( 1.073 0.000 1.936) 2.214 11.219 ( -1.150 0.000 -2.840) 3.064 11.253 ( 0.550 0.000 -1.522) 1.618 13.009 ( -1.264 0.000 1.747) 2.156 13.068 ( 1.606 0.000 4.555) 4.829 13.687 ( -1.747 0.000 -6.552) 6.781 13.741 ( 0.856 0.000 -3.845) 3.939 15.109 ( -1.717 0.000 -1.686) 2.407 15.177 ( 1.585 0.000 0.939) 1.842 15.337 ( -3.111 0.000 -4.545) 5.507 15.415 ( 0.769 0.000 -1.676) 1.844 15.660 ( -1.580 -0.000 -2.941) 3.338 15.717 ( 1.547 0.000 -1.748) 2.335 15.821 ( -1.655 0.000 0.907) 1.887 15.869 ( 0.746 0.000 1.987) 2.122 16.281 ( -0.060 0.000 8.002) 8.002 16.289 ( 0.129 0.000 8.395) 8.396 16.618 ( 0.149 0.000 0.223) 0.268 16.622 ( 0.317 -0.000 0.457) 0.557 24.875 ( -0.384 0.000 -1.171) 1.232 24.881 ( -0.301 -0.000 -1.225) 1.262 24.925 ( -0.494 0.000 0.841) 0.976 24.933 ( -0.390 0.000 0.822) 0.910 26.000 ( 4.053 0.000 0.088) 4.054 26.002 ( 4.017 -0.000 0.079) 4.018 26.283 ( -2.638 0.000 -0.977) 2.813 26.337 ( -2.512 0.000 0.400) 2.544 26.400 ( 0.374 0.000 -3.332) 3.353 26.503 ( 3.208 0.000 -1.685) 3.623 26.673 ( -0.698 0.000 4.708) 4.760 26.689 ( 0.334 -0.000 3.681) 3.696 28.142 ( -3.038 0.000 -5.027) 5.874 28.260 ( 3.028 0.000 -2.530) 3.946 28.469 ( -3.824 -0.000 0.921) 3.933 28.553 ( 0.661 0.000 2.195) 2.292 ======================= Grid point 84 (36/72) ======================= q-point: ( 0.40 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 4.326 0.000 -6.074) 7.457 1.934 ( 2.681 0.000 -2.453) 3.634 2.240 ( 5.565 0.000 -13.465) 14.570 2.383 ( 1.143 -0.000 -4.459) 4.604 2.522 ( 7.854 -0.000 13.274) 15.423 2.535 ( -2.604 0.000 6.106) 6.638 2.794 ( 2.786 -0.000 10.963) 11.311 2.802 ( 5.558 0.000 -3.799) 6.732 2.983 ( 0.539 0.000 -9.135) 9.151 3.075 ( 7.397 0.000 -7.496) 10.531 3.199 ( 1.382 0.000 0.410) 1.441 3.349 ( 6.068 0.000 3.986) 7.260 3.429 ( 3.646 0.000 -0.076) 3.646 3.532 ( -5.952 0.000 7.316) 9.432 3.650 ( 3.025 0.000 2.771) 4.102 3.690 ( -8.455 -0.000 8.018) 11.652 3.899 ( 1.589 -0.000 6.495) 6.686 3.913 ( -3.917 0.000 6.601) 7.676 4.067 ( -8.626 0.000 7.007) 11.113 4.069 ( 0.172 -0.000 1.980) 1.988 4.107 ( -7.293 0.000 2.490) 7.706 4.405 ( 1.631 -0.000 5.640) 5.871 4.430 ( -6.506 0.000 0.657) 6.539 4.603 ( -3.849 -0.000 6.956) 7.950 5.308 ( 3.710 -0.000 3.167) 4.878 5.366 ( 6.719 0.000 3.067) 7.386 5.514 ( -1.716 -0.000 2.854) 3.331 5.548 ( 5.414 0.000 4.920) 7.315 5.588 ( -7.963 0.000 10.036) 12.811 5.738 ( -4.359 0.000 3.976) 5.900 5.784 ( -7.086 0.000 1.200) 7.187 5.841 ( -0.739 0.000 -4.445) 4.506 6.077 ( 1.394 0.000 4.984) 5.175 6.092 ( 1.227 0.000 6.356) 6.473 6.305 ( -2.260 -0.000 2.563) 3.417 6.307 ( -2.204 0.000 2.075) 3.027 7.002 ( 1.662 0.000 -11.743) 11.860 7.158 ( 4.889 0.000 -9.619) 10.790 7.230 ( -2.285 0.000 -10.277) 10.528 7.276 ( -0.220 -0.000 -10.344) 10.346 7.603 ( 0.454 0.000 0.275) 0.531 7.682 ( 1.441 0.000 -0.949) 1.725 7.755 ( -1.308 0.000 1.226) 1.793 7.834 ( -0.871 -0.000 1.639) 1.856 8.165 ( 3.029 0.000 -4.671) 5.568 8.233 ( 6.989 0.000 -0.670) 7.021 8.291 ( -1.447 0.000 -2.854) 3.200 8.339 ( -3.788 0.000 -1.641) 4.128 9.138 ( 1.552 -0.000 -1.100) 1.902 9.140 ( 2.744 0.000 -0.687) 2.829 9.339 ( -2.204 0.000 -4.779) 5.262 9.469 ( 0.654 0.000 0.091) 0.660 9.965 ( 2.857 0.000 -2.454) 3.767 10.057 ( 4.530 0.000 1.565) 4.793 10.171 ( -3.069 0.000 -1.804) 3.560 10.244 ( -3.125 0.000 1.148) 3.329 10.648 ( 0.892 0.000 -1.296) 1.573 10.686 ( 1.303 0.000 0.120) 1.309 10.846 ( -1.879 0.000 -3.829) 4.265 10.912 ( -1.044 0.000 -0.985) 1.435 10.951 ( -0.209 -0.000 0.125) 0.243 11.020 ( 0.652 0.000 2.786) 2.861 11.202 ( -0.620 0.000 -3.435) 3.491 11.260 ( 0.166 0.000 -1.118) 1.131 12.992 ( -0.471 0.000 1.017) 1.121 13.090 ( 0.718 0.000 5.803) 5.847 13.661 ( -0.830 0.000 -7.924) 7.968 13.750 ( 0.245 0.000 -3.312) 3.321 15.086 ( -0.680 0.000 -2.617) 2.704 15.202 ( 1.064 0.000 2.030) 2.292 15.286 ( -1.977 0.000 -5.392) 5.743 15.421 ( 0.032 0.000 -0.249) 0.251 15.637 ( -0.723 0.000 -3.163) 3.244 15.745 ( 1.346 0.000 -0.128) 1.352 15.792 ( -1.382 0.000 -0.646) 1.526 15.878 ( 0.221 0.000 2.090) 2.101 16.282 ( 0.062 0.000 7.861) 7.861 16.289 ( -0.013 0.000 8.485) 8.485 16.621 ( 0.108 0.000 0.003) 0.108 16.627 ( 0.173 0.000 0.392) 0.429 24.870 ( -0.122 -0.000 -1.163) 1.170 24.874 ( -0.307 0.000 -1.181) 1.221 24.919 ( -0.144 0.000 0.981) 0.991 24.925 ( -0.348 0.000 0.994) 1.053 26.080 ( 3.442 0.000 0.259) 3.452 26.083 ( 3.879 -0.000 0.545) 3.917 26.234 ( -2.218 0.000 -0.926) 2.403 26.269 ( -3.355 0.000 -0.695) 3.426 26.422 ( 0.959 0.000 -2.720) 2.884 26.553 ( 1.910 0.000 -2.431) 3.091 26.656 ( -0.960 0.000 5.842) 5.920 26.693 ( 0.104 0.000 3.552) 3.554 28.100 ( -1.291 0.000 -5.465) 5.616 28.316 ( 3.055 0.000 1.083) 3.241 28.395 ( -3.752 0.000 -2.698) 4.622 28.557 ( 0.004 0.000 1.872) 1.872 ======================= Grid point 110 (37/72) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 0.000 0.000 36.627) 36.627 1.547 ( 0.000 0.000 36.683) 36.683 1.859 ( 0.000 0.000 -3.892) 3.892 1.974 ( 0.000 0.000 10.444) 10.444 2.112 ( 0.000 0.000 7.114) 7.114 2.346 ( 0.000 0.000 9.193) 9.193 2.480 ( 0.000 0.000 50.008) 50.008 2.542 ( 0.000 0.000 1.250) 1.250 2.671 ( 0.000 0.000 -3.347) 3.347 2.702 ( 0.000 0.000 -7.671) 7.671 2.751 ( 0.000 0.000 11.699) 11.699 3.027 ( 0.000 0.000 1.642) 1.642 3.291 ( 0.000 0.000 -8.187) 8.187 3.493 ( 0.000 0.000 -19.355) 19.355 3.516 ( 0.000 0.000 -4.947) 4.947 3.681 ( 0.000 0.000 -21.219) 21.219 3.716 ( 0.000 0.000 10.225) 10.225 4.147 ( 0.000 0.000 5.371) 5.371 4.247 ( 0.000 0.000 8.967) 8.967 4.254 ( 0.000 0.000 12.351) 12.351 4.970 ( 0.000 0.000 14.979) 14.979 5.004 ( 0.000 0.000 2.020) 2.020 5.286 ( 0.000 0.000 -1.383) 1.383 5.337 ( 0.000 0.000 16.669) 16.669 5.398 ( 0.000 0.000 8.829) 8.829 5.418 ( 0.000 0.000 6.775) 6.775 5.487 ( 0.000 0.000 6.925) 6.925 5.549 ( 0.000 0.000 9.248) 9.248 5.893 ( 0.000 0.000 10.345) 10.345 5.944 ( 0.000 0.000 -2.840) 2.840 5.981 ( 0.000 0.000 1.442) 1.442 6.012 ( 0.000 0.000 -3.981) 3.981 6.230 ( 0.000 0.000 2.890) 2.890 6.550 ( 0.000 0.000 5.350) 5.350 6.590 ( 0.000 0.000 0.247) 0.247 6.715 ( 0.000 0.000 -7.300) 7.300 6.902 ( 0.000 0.000 4.465) 4.465 7.102 ( 0.000 0.000 -9.551) 9.551 7.115 ( 0.000 0.000 -15.673) 15.673 7.194 ( 0.000 0.000 -8.298) 8.298 7.363 ( 0.000 0.000 -4.214) 4.214 7.451 ( 0.000 0.000 -15.162) 15.162 7.490 ( 0.000 0.000 -7.001) 7.001 7.590 ( 0.000 0.000 -3.986) 3.986 7.948 ( 0.000 0.000 -5.677) 5.677 7.956 ( 0.000 0.000 -3.677) 3.677 8.043 ( 0.000 0.000 1.219) 1.219 8.435 ( 0.000 0.000 -5.729) 5.729 8.790 ( 0.000 0.000 2.034) 2.034 8.865 ( 0.000 0.000 -6.661) 6.661 9.020 ( 0.000 0.000 -5.283) 5.283 9.335 ( 0.000 0.000 -15.169) 15.169 10.021 ( 0.000 0.000 2.710) 2.710 10.042 ( 0.000 0.000 5.015) 5.015 10.147 ( 0.000 0.000 2.287) 2.287 10.297 ( 0.000 0.000 -5.373) 5.373 10.314 ( 0.000 0.000 -0.146) 0.146 10.373 ( 0.000 0.000 -2.193) 2.193 10.582 ( 0.000 0.000 -0.868) 0.868 10.755 ( 0.000 0.000 -7.627) 7.627 10.965 ( 0.000 0.000 8.424) 8.424 11.077 ( 0.000 0.000 3.220) 3.220 11.179 ( 0.000 0.000 0.786) 0.786 11.328 ( 0.000 0.000 -1.046) 1.046 13.293 ( 0.000 0.000 2.735) 2.735 13.306 ( 0.000 0.000 1.830) 1.830 13.362 ( 0.000 0.000 0.529) 0.529 13.485 ( 0.000 0.000 -4.293) 4.293 15.100 ( 0.000 0.000 2.091) 2.091 15.186 ( 0.000 0.000 4.431) 4.431 15.245 ( 0.000 0.000 -2.252) 2.252 15.345 ( 0.000 0.000 2.402) 2.402 15.418 ( 0.000 0.000 2.015) 2.015 15.560 ( 0.000 0.000 -1.996) 1.996 15.577 ( 0.000 0.000 0.224) 0.224 15.759 ( 0.000 0.000 -5.974) 5.974 16.578 ( 0.000 0.000 5.993) 5.993 16.698 ( 0.000 0.000 -0.340) 0.340 16.925 ( 0.000 0.000 2.341) 2.341 17.057 ( 0.000 0.000 -1.410) 1.410 24.842 ( 0.000 0.000 1.100) 1.100 24.854 ( 0.000 0.000 2.105) 2.105 24.918 ( 0.000 0.000 -1.275) 1.275 25.002 ( 0.000 0.000 -2.033) 2.033 25.802 ( 0.000 0.000 2.396) 2.396 25.911 ( 0.000 0.000 1.635) 1.635 26.070 ( 0.000 0.000 -5.755) 5.755 26.098 ( 0.000 0.000 -4.073) 4.073 26.222 ( 0.000 0.000 3.263) 3.263 26.336 ( 0.000 0.000 -0.732) 0.732 26.408 ( 0.000 0.000 -1.129) 1.129 26.448 ( 0.000 0.000 -3.615) 3.615 28.168 ( 0.000 0.000 12.392) 12.392 28.418 ( 0.000 0.000 4.822) 4.822 28.719 ( 0.000 0.000 -3.546) 3.546 28.860 ( 0.000 0.000 -9.045) 9.045 ======================= Grid point 111 (38/72) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -11.799 0.000 36.294) 38.163 1.532 ( -5.221 0.000 20.139) 20.805 1.665 ( -7.173 0.000 12.462) 14.379 1.915 ( -5.751 0.000 12.651) 13.896 2.294 ( 7.203 0.000 -8.299) 10.989 2.365 ( 3.485 0.000 7.741) 8.489 2.514 ( -1.531 0.000 1.583) 2.202 2.644 ( 0.301 0.000 1.742) 1.767 2.699 ( 1.727 0.000 -2.581) 3.105 2.756 ( 9.834 0.000 11.911) 15.446 2.874 ( 20.648 0.000 32.224) 38.271 3.020 ( 2.683 0.000 7.295) 7.773 3.354 ( -13.562 0.000 -5.178) 14.517 3.355 ( 5.185 0.000 -13.464) 14.428 3.547 ( -3.016 0.000 -15.036) 15.336 3.578 ( 5.562 0.000 -12.300) 13.499 3.809 ( -0.685 0.000 2.354) 2.452 4.117 ( -2.824 0.000 8.532) 8.988 4.329 ( 6.734 0.000 16.179) 17.524 4.390 ( 13.520 0.000 5.695) 14.670 4.905 ( -6.909 0.000 17.803) 19.096 4.966 ( -3.991 0.000 2.864) 4.912 5.170 ( -11.625 0.000 15.125) 19.077 5.250 ( -3.919 0.000 3.768) 5.436 5.389 ( -5.211 0.000 9.756) 11.060 5.446 ( 1.466 0.000 4.154) 4.406 5.520 ( -1.161 0.000 10.227) 10.292 5.526 ( 3.987 0.000 10.014) 10.778 5.842 ( -5.458 0.000 7.109) 8.962 5.845 ( -6.296 0.000 -1.433) 6.457 5.983 ( -2.220 0.000 5.843) 6.251 6.017 ( -0.757 0.000 0.794) 1.097 6.283 ( 5.400 0.000 -2.387) 5.904 6.533 ( -1.524 0.000 2.453) 2.887 6.599 ( 1.707 0.000 2.370) 2.920 6.733 ( 0.930 0.000 -5.427) 5.507 6.928 ( 2.237 0.000 -3.423) 4.089 7.026 ( -3.003 0.000 -12.531) 12.886 7.177 ( 0.771 0.000 -17.813) 17.830 7.238 ( 3.681 0.000 -7.816) 8.639 7.298 ( 0.558 0.000 -5.283) 5.313 7.493 ( -0.687 0.000 -6.964) 6.998 7.506 ( 1.059 0.000 -8.267) 8.335 7.542 ( -4.131 0.000 -7.141) 8.249 7.943 ( 1.746 0.000 -1.580) 2.355 8.032 ( -0.955 0.000 1.646) 1.903 8.043 ( 5.901 0.000 -8.655) 10.475 8.400 ( -3.994 0.000 -6.105) 7.296 8.893 ( 2.694 0.000 -5.463) 6.091 8.894 ( 7.980 0.000 -4.901) 9.365 9.046 ( 3.994 0.000 -5.892) 7.118 9.339 ( 0.074 0.000 -15.173) 15.173 10.015 ( -0.202 0.000 2.433) 2.441 10.058 ( 1.464 0.000 4.190) 4.438 10.135 ( -1.248 0.000 2.276) 2.595 10.213 ( -4.574 0.000 -3.306) 5.644 10.389 ( 3.764 0.000 -0.775) 3.843 10.411 ( 3.957 0.000 -2.027) 4.446 10.562 ( -2.060 0.000 -0.713) 2.180 10.708 ( -4.736 0.000 -5.712) 7.420 10.967 ( 0.340 0.000 7.979) 7.986 11.054 ( -2.102 0.000 3.866) 4.401 11.198 ( 1.634 0.000 0.417) 1.686 11.298 ( -2.565 0.000 -0.222) 2.574 13.297 ( 0.419 0.000 2.478) 2.513 13.331 ( 1.804 0.000 0.098) 1.807 13.357 ( -0.015 0.000 0.244) 0.244 13.474 ( -1.234 0.000 -4.282) 4.456 15.101 ( 0.518 0.000 2.826) 2.873 15.176 ( -1.033 0.000 4.456) 4.574 15.287 ( 3.011 0.000 -2.189) 3.722 15.342 ( -0.296 0.000 2.209) 2.229 15.435 ( 2.420 0.000 0.423) 2.457 15.564 ( 0.563 0.000 -2.051) 2.127 15.569 ( -0.819 0.000 -0.310) 0.876 15.734 ( -2.707 0.000 -5.927) 6.516 16.588 ( 1.498 0.000 6.684) 6.850 16.737 ( 3.769 0.000 -0.169) 3.773 16.884 ( -4.901 0.000 3.665) 6.120 16.989 ( -5.460 0.000 1.222) 5.595 24.838 ( -0.253 0.000 1.286) 1.310 24.852 ( -0.282 0.000 2.086) 2.105 24.931 ( 1.231 0.000 -1.264) 1.764 24.996 ( -0.654 0.000 -1.709) 1.830 25.816 ( 1.497 0.000 2.814) 3.187 25.905 ( -0.717 0.000 1.845) 1.979 26.062 ( -0.298 0.000 -3.249) 3.262 26.096 ( -0.265 0.000 -3.856) 3.865 26.258 ( 2.721 0.000 0.027) 2.721 26.328 ( -0.695 0.000 -0.678) 0.971 26.414 ( 0.705 0.000 -1.505) 1.662 26.450 ( 0.157 0.000 -3.489) 3.492 28.169 ( 0.309 0.000 12.207) 12.211 28.337 ( -6.245 0.000 8.477) 10.529 28.785 ( 4.645 0.000 -7.440) 8.771 28.862 ( 0.164 0.000 -9.248) 9.250 ======================= Grid point 112 (39/72) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 0.099 0.000 21.622) 21.622 1.346 ( -10.429 0.000 5.153) 11.633 1.679 ( 4.693 0.000 23.878) 24.335 1.792 ( -6.969 0.000 17.846) 19.159 2.412 ( 10.185 0.000 -11.626) 15.457 2.448 ( 4.510 0.000 5.234) 6.909 2.505 ( -0.854 0.000 3.428) 3.533 2.632 ( -2.997 0.000 -2.155) 3.691 2.692 ( -2.595 0.000 -5.695) 6.258 2.701 ( -10.876 0.000 -8.223) 13.635 3.161 ( 8.650 0.000 5.543) 10.274 3.184 ( 6.620 0.000 -3.656) 7.562 3.413 ( 8.855 0.000 3.230) 9.426 3.452 ( 3.397 0.000 -9.063) 9.678 3.591 ( 17.242 0.000 16.170) 23.638 3.612 ( -0.041 0.000 -9.328) 9.328 3.720 ( -6.128 0.000 2.859) 6.762 4.000 ( -13.428 0.000 21.044) 24.963 4.441 ( 4.345 0.000 14.186) 14.836 4.522 ( -4.912 0.000 7.435) 8.911 4.862 ( 8.766 0.000 18.147) 20.153 4.901 ( -1.009 0.000 9.023) 9.079 5.004 ( -5.195 0.000 14.201) 15.121 5.121 ( -10.121 0.000 12.785) 16.306 5.352 ( 3.871 0.000 10.652) 11.333 5.458 ( -0.134 0.000 5.071) 5.073 5.507 ( -3.272 0.000 8.432) 9.045 5.533 ( -2.889 0.000 5.326) 6.059 5.724 ( -3.071 0.000 2.404) 3.900 5.758 ( -3.754 0.000 4.145) 5.592 5.954 ( 0.496 0.000 6.652) 6.670 5.987 ( -2.087 0.000 7.162) 7.460 6.395 ( 5.994 0.000 -3.807) 7.101 6.487 ( -3.790 0.000 -0.961) 3.910 6.654 ( 3.796 0.000 1.930) 4.258 6.718 ( -2.599 0.000 -1.571) 3.037 6.967 ( 1.813 0.000 -11.969) 12.105 6.994 ( -1.221 0.000 -16.187) 16.233 7.219 ( 5.527 0.000 -15.136) 16.114 7.295 ( 1.378 0.000 -11.061) 11.146 7.346 ( 1.656 0.000 -9.281) 9.428 7.393 ( -7.039 0.000 -9.694) 11.980 7.502 ( 0.096 0.000 -5.727) 5.727 7.518 ( -0.628 0.000 -7.548) 7.574 7.986 ( 2.204 0.000 -0.451) 2.249 8.014 ( -1.038 0.000 1.278) 1.647 8.159 ( 6.904 0.000 -7.177) 9.958 8.293 ( -7.153 0.000 -6.383) 9.587 8.943 ( 2.222 0.000 -4.333) 4.870 8.963 ( 0.379 0.000 -5.175) 5.189 9.191 ( 9.131 0.000 -13.115) 15.980 9.313 ( -3.676 0.000 -15.325) 15.760 10.030 ( 1.895 0.000 2.349) 3.018 10.070 ( -1.310 0.000 2.514) 2.835 10.116 ( 0.262 0.000 1.330) 1.355 10.146 ( -2.659 0.000 -1.651) 3.130 10.455 ( 3.421 0.000 0.304) 3.435 10.496 ( 5.173 0.000 -1.570) 5.406 10.514 ( -2.997 0.000 -0.103) 2.999 10.602 ( -6.179 0.000 -2.469) 6.654 10.981 ( 1.257 0.000 6.653) 6.770 11.013 ( -2.126 0.000 5.146) 5.568 11.228 ( 1.519 0.000 0.003) 1.519 11.257 ( -1.762 0.000 -0.004) 1.762 13.309 ( 0.880 0.000 1.829) 2.030 13.328 ( -1.088 0.000 1.080) 1.533 13.394 ( 2.814 0.000 -2.931) 4.063 13.442 ( -2.231 0.000 -4.047) 4.621 15.122 ( 1.539 0.000 3.766) 4.068 15.151 ( -1.551 0.000 4.325) 4.594 15.321 ( 0.904 0.000 0.336) 0.964 15.334 ( -0.615 0.000 1.642) 1.753 15.505 ( 3.928 0.000 -2.883) 4.872 15.549 ( -1.371 0.000 -1.587) 2.097 15.589 ( 2.618 0.000 -2.823) 3.850 15.664 ( -4.636 0.000 -5.247) 7.002 16.644 ( 4.722 0.000 7.922) 9.223 16.758 ( -7.388 0.000 7.458) 10.498 16.818 ( 4.671 0.000 0.267) 4.679 16.902 ( -4.388 0.000 1.043) 4.511 24.837 ( 0.181 0.000 1.708) 1.717 24.844 ( -0.491 0.000 2.015) 2.074 24.957 ( 1.401 0.000 -1.275) 1.894 24.980 ( -1.072 0.000 -1.369) 1.739 25.852 ( 2.070 0.000 2.887) 3.553 25.885 ( -1.451 0.000 2.375) 2.783 26.067 ( 0.849 0.000 -2.397) 2.543 26.085 ( -0.884 0.000 -3.142) 3.264 26.295 ( 1.306 0.000 -1.140) 1.734 26.314 ( -0.853 0.000 -0.780) 1.156 26.432 ( 1.164 0.000 -2.484) 2.743 26.448 ( -0.447 0.000 -3.149) 3.180 28.186 ( 1.690 0.000 11.721) 11.842 28.238 ( -4.131 0.000 10.878) 11.636 28.846 ( 1.921 0.000 -9.693) 9.881 28.863 ( -0.241 0.000 -9.692) 9.695 ======================= Grid point 115 (40/72) ======================= q-point: ( 0.00 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 0.000 -1.566 33.383) 33.419 1.550 ( 0.000 3.725 34.647) 34.847 1.909 ( 0.000 4.581 -1.680) 4.879 1.932 ( 0.000 -2.471 8.766) 9.108 2.240 ( 0.000 9.223 7.587) 11.943 2.373 ( 0.000 3.790 5.446) 6.635 2.613 ( 0.000 6.445 3.826) 7.495 2.657 ( 0.000 -0.417 8.543) 8.553 2.706 ( 0.000 2.504 -4.264) 4.945 2.766 ( 0.000 19.195 30.809) 36.299 2.944 ( 0.000 17.482 -1.045) 17.513 3.062 ( 0.000 4.006 1.652) 4.334 3.321 ( 0.000 2.687 -5.376) 6.010 3.376 ( 0.000 -10.040 -14.732) 17.828 3.515 ( 0.000 1.167 -7.802) 7.889 3.717 ( 0.000 4.315 -17.250) 17.781 3.718 ( 0.000 -1.525 6.542) 6.718 4.123 ( 0.000 -1.898 3.575) 4.047 4.154 ( 0.000 -4.802 10.923) 11.932 4.336 ( 0.000 3.542 8.539) 9.244 4.706 ( 0.000 -16.802 7.470) 18.388 5.090 ( 0.000 -0.887 11.155) 11.190 5.091 ( 0.000 -11.803 6.657) 13.551 5.278 ( 0.000 -14.917 9.936) 17.923 5.331 ( 0.000 -1.089 9.371) 9.434 5.464 ( 0.000 -0.610 2.828) 2.893 5.547 ( 0.000 6.886 5.463) 8.790 5.560 ( 0.000 1.154 10.452) 10.516 5.771 ( 0.000 -7.785 0.344) 7.793 5.840 ( 0.000 -1.861 5.231) 5.553 6.074 ( 0.000 5.596 0.433) 5.613 6.172 ( 0.000 2.752 -2.113) 3.470 6.288 ( 0.000 6.436 2.523) 6.913 6.450 ( 0.000 -5.517 -1.089) 5.623 6.615 ( 0.000 0.383 6.227) 6.239 6.735 ( 0.000 0.005 -3.168) 3.168 6.882 ( 0.000 -0.777 1.275) 1.493 7.021 ( 0.000 -5.340 -8.070) 9.676 7.115 ( 0.000 0.764 -17.605) 17.622 7.229 ( 0.000 0.809 -4.356) 4.430 7.340 ( 0.000 -1.118 -5.470) 5.583 7.394 ( 0.000 -1.923 -10.697) 10.868 7.614 ( 0.000 6.703 -12.704) 14.364 7.639 ( 0.000 3.519 -1.738) 3.925 7.897 ( 0.000 -2.774 -0.078) 2.775 7.943 ( 0.000 0.516 -2.806) 2.853 8.133 ( 0.000 6.267 -3.224) 7.048 8.492 ( 0.000 3.223 -12.460) 12.870 8.819 ( 0.000 2.787 1.969) 3.412 8.874 ( 0.000 2.133 -4.973) 5.411 9.065 ( 0.000 4.519 -6.090) 7.584 9.324 ( 0.000 -1.073 -14.095) 14.136 10.014 ( 0.000 -0.016 2.759) 2.759 10.030 ( 0.000 -1.156 4.750) 4.889 10.160 ( 0.000 1.475 3.140) 3.469 10.290 ( 0.000 -0.552 -4.260) 4.295 10.393 ( 0.000 6.472 -3.041) 7.150 10.395 ( 0.000 2.347 -1.680) 2.887 10.618 ( 0.000 3.346 -1.806) 3.802 10.704 ( 0.000 -4.266 -4.102) 5.918 10.963 ( 0.000 -0.077 7.792) 7.792 11.068 ( 0.000 -0.784 3.136) 3.233 11.175 ( 0.000 -0.470 0.607) 0.768 11.312 ( 0.000 -1.274 -0.838) 1.525 13.253 ( 0.000 -4.316 1.022) 4.435 13.273 ( 0.000 -2.069 -0.131) 2.073 13.380 ( 0.000 1.816 1.940) 2.658 13.525 ( 0.000 3.040 -3.705) 4.793 15.093 ( 0.000 -0.289 2.232) 2.251 15.168 ( 0.000 -1.345 2.440) 2.786 15.257 ( 0.000 0.741 -1.176) 1.390 15.351 ( 0.000 0.275 0.398) 0.483 15.435 ( 0.000 1.946 2.815) 3.422 15.561 ( 0.000 1.075 -1.193) 1.606 15.618 ( 0.000 3.237 -0.621) 3.296 15.753 ( 0.000 -0.465 -5.494) 5.514 16.553 ( 0.000 -2.366 6.050) 6.497 16.667 ( 0.000 -2.997 0.154) 3.000 16.912 ( 0.000 -1.366 2.290) 2.667 16.988 ( 0.000 -6.057 2.654) 6.613 24.839 ( 0.000 -0.317 1.197) 1.238 24.856 ( 0.000 0.197 1.861) 1.871 24.926 ( 0.000 0.727 -1.077) 1.300 24.995 ( 0.000 -0.599 -1.616) 1.723 25.797 ( 0.000 0.977 2.874) 3.036 26.004 ( 0.000 6.914 -0.382) 6.924 26.046 ( 0.000 -0.901 -4.438) 4.529 26.146 ( 0.000 3.104 -4.133) 5.169 26.216 ( 0.000 -0.203 2.009) 2.019 26.336 ( 0.000 0.815 -1.455) 1.668 26.488 ( 0.000 7.379 -0.810) 7.423 26.523 ( 0.000 6.903 -2.317) 7.282 28.131 ( 0.000 -3.484 9.711) 10.317 28.412 ( 0.000 -0.495 5.979) 5.999 28.564 ( 0.000 -11.177 -3.512) 11.716 28.898 ( 0.000 0.172 -7.528) 7.530 ======================= Grid point 116 (41/72) ======================= q-point: ( 0.20 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -8.320 -0.281 32.088) 33.150 1.693 ( -2.706 10.326 10.694) 15.110 1.754 ( -1.297 9.244 15.699) 18.264 1.969 ( -1.091 4.122 10.876) 11.682 2.267 ( 0.627 0.568 -2.557) 2.693 2.466 ( 2.919 6.078 0.666) 6.775 2.553 ( -1.884 3.914 3.507) 5.583 2.677 ( -2.069 2.131 -1.190) 3.200 2.727 ( 5.936 -1.461 9.513) 11.308 2.802 ( 1.807 7.275 -3.879) 8.440 3.021 ( 9.829 13.862 20.699) 26.781 3.078 ( 4.642 6.474 8.358) 11.547 3.308 ( -4.273 -0.590 -3.271) 5.414 3.408 ( 0.162 -2.920 -9.808) 10.234 3.484 ( -0.061 1.146 -8.910) 8.983 3.610 ( 3.265 3.473 -8.226) 9.507 3.846 ( 2.031 1.698 -0.444) 2.684 4.093 ( -2.803 -1.674 6.835) 7.575 4.251 ( 7.717 -6.202 16.359) 19.121 4.407 ( 7.630 -0.093 4.927) 9.083 4.694 ( -1.520 -14.806 6.844) 16.382 4.987 ( -8.025 -7.876 12.176) 16.573 5.099 ( -4.124 1.638 15.154) 15.790 5.169 ( -6.470 -8.869 4.609) 11.906 5.364 ( 0.011 -8.865 11.031) 14.151 5.423 ( -3.507 -0.936 6.360) 7.323 5.475 ( -4.880 0.314 9.687) 10.851 5.580 ( 0.659 1.333 5.339) 5.543 5.773 ( -0.689 -4.200 3.411) 5.455 5.830 ( -0.726 0.656 3.679) 3.807 6.031 ( -2.412 5.638 3.300) 6.963 6.137 ( -5.696 4.844 2.600) 7.917 6.316 ( 3.551 1.339 -1.342) 4.025 6.462 ( 1.834 -4.025 -2.415) 5.040 6.600 ( -0.400 -1.050 6.731) 6.824 6.764 ( 0.720 2.433 -6.162) 6.664 6.896 ( 1.609 -2.604 -3.504) 4.653 7.000 ( -1.018 -2.464 -10.432) 10.768 7.146 ( 0.355 -2.009 -17.299) 17.419 7.223 ( 2.556 -0.146 -4.248) 4.959 7.338 ( 0.534 1.315 -9.297) 9.405 7.407 ( -0.904 -3.079 -7.612) 8.261 7.543 ( -3.194 2.283 -7.864) 8.790 7.627 ( -2.654 4.492 -4.698) 7.021 7.957 ( 3.066 1.372 -0.582) 3.409 7.975 ( 3.684 -1.182 -3.904) 5.496 8.147 ( 1.773 5.995 -4.232) 7.550 8.419 ( -6.149 1.014 -8.541) 10.573 8.907 ( 4.199 1.969 -3.691) 5.927 8.946 ( 8.599 4.653 -6.878) 11.954 9.079 ( 2.418 3.456 -5.859) 7.219 9.327 ( 0.097 -1.055 -14.009) 14.049 9.989 ( -1.344 -1.459 2.671) 3.328 10.063 ( 2.103 -0.008 3.974) 4.496 10.149 ( -0.888 1.551 2.453) 3.035 10.248 ( -3.309 2.010 -3.801) 5.426 10.408 ( 1.877 1.472 -1.177) 2.660 10.438 ( 2.930 3.655 -1.400) 4.889 10.601 ( -1.729 3.298 -2.223) 4.336 10.676 ( -2.764 -2.347 -2.908) 4.648 10.965 ( 0.250 -0.145 7.305) 7.310 11.050 ( -1.582 -0.292 3.740) 4.072 11.194 ( 1.682 -0.424 0.172) 1.743 11.294 ( -1.671 -0.439 -0.652) 1.847 13.237 ( -0.670 -4.684 1.358) 4.922 13.304 ( 2.093 -2.484 -1.253) 3.482 13.372 ( -0.684 1.512 1.337) 2.131 13.522 ( -0.282 3.574 -3.804) 5.227 15.090 ( -0.259 -0.914 2.391) 2.572 15.173 ( 0.370 -0.399 3.120) 3.167 15.258 ( 0.027 -1.713 -1.025) 1.996 15.365 ( 0.941 1.268 0.396) 1.628 15.449 ( 1.706 1.463 1.614) 2.767 15.555 ( -0.676 0.591 -1.266) 1.552 15.619 ( 0.171 3.405 -1.234) 3.625 15.735 ( -1.972 0.160 -5.427) 5.776 16.560 ( 1.183 -2.702 6.890) 7.494 16.706 ( 3.583 -2.976 0.632) 4.700 16.867 ( -4.965 -1.896 4.194) 6.770 16.947 ( -3.325 -3.699 2.452) 5.546 24.834 ( -0.333 -0.398 1.513) 1.600 24.857 ( -0.039 0.464 1.837) 1.895 24.935 ( 0.897 0.358 -1.162) 1.511 24.991 ( -0.474 -0.448 -1.438) 1.579 25.819 ( 2.197 1.477 2.791) 3.847 25.979 ( -2.137 5.432 0.550) 5.863 26.049 ( 0.226 -0.018 -3.127) 3.135 26.125 ( -1.093 1.984 -2.224) 3.175 26.262 ( 2.561 0.766 -1.385) 3.010 26.358 ( 2.523 1.530 -2.119) 3.633 26.480 ( -0.862 7.765 -0.817) 7.856 26.526 ( 0.152 6.680 -2.104) 7.005 28.122 ( -0.810 -4.167 9.599) 10.496 28.346 ( -4.647 0.600 8.748) 9.924 28.623 ( 3.900 -11.481 -6.691) 13.849 28.897 ( -0.048 -0.551 -7.755) 7.775 ======================= Grid point 117 (42/72) ======================= q-point: ( 0.40 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 6.729 6.437 16.345) 18.812 1.495 ( -13.056 14.061 0.702) 19.200 1.813 ( 2.680 12.001 19.289) 22.875 1.917 ( -3.019 10.786 13.843) 17.807 2.311 ( 6.003 -4.535 -5.626) 9.395 2.494 ( 1.259 0.314 -0.014) 1.298 2.542 ( -2.358 2.980 4.079) 5.575 2.589 ( -6.052 1.546 -0.874) 6.307 2.761 ( 1.580 6.381 -6.206) 9.041 2.842 ( -3.679 4.468 -6.888) 8.997 3.106 ( 4.332 -1.956 -6.309) 7.899 3.145 ( 2.700 -2.667 -2.406) 4.493 3.423 ( 2.686 -0.449 -2.362) 3.605 3.475 ( 7.289 0.348 4.208) 8.423 3.551 ( 5.261 1.635 -3.752) 6.665 3.681 ( 9.632 8.397 16.065) 20.527 3.836 ( -2.239 5.689 2.213) 6.502 4.013 ( -6.804 2.481 15.724) 17.311 4.363 ( 4.988 -8.188 15.694) 18.391 4.496 ( -5.482 -4.481 7.479) 10.299 4.668 ( 4.025 -11.826 11.321) 16.858 4.824 ( -8.979 -10.129 13.289) 18.969 4.992 ( -2.091 3.332 16.343) 16.810 5.119 ( -0.698 -6.542 6.281) 9.096 5.326 ( -1.357 -2.894 12.797) 13.191 5.384 ( 0.658 -1.223 10.341) 10.434 5.426 ( -2.712 -5.235 7.336) 9.412 5.576 ( -0.621 -5.472 7.628) 9.408 5.721 ( -3.525 2.667 0.939) 4.519 5.828 ( -0.494 4.230 5.936) 7.306 6.003 ( -0.616 5.459 4.073) 6.839 6.028 ( -3.527 3.091 6.663) 8.148 6.395 ( 3.627 -2.256 -0.380) 4.288 6.487 ( 0.053 -0.375 -5.013) 5.027 6.616 ( 1.959 -2.214 4.644) 5.505 6.733 ( -2.947 0.781 -4.850) 5.728 6.927 ( 1.094 -2.459 -12.572) 12.857 6.996 ( 0.109 -0.810 -12.586) 12.613 7.171 ( 3.597 -3.542 -12.629) 13.600 7.274 ( -1.323 -2.459 -9.413) 9.819 7.331 ( -0.932 0.123 -11.936) 11.973 7.396 ( 2.656 -0.086 -7.011) 7.498 7.515 ( -1.692 0.292 -9.638) 9.790 7.563 ( -2.786 4.403 -6.580) 8.393 7.986 ( 0.601 -0.068 -0.455) 0.757 8.044 ( 2.741 2.928 -0.304) 4.022 8.198 ( 3.717 3.342 -6.202) 7.966 8.301 ( -6.133 0.861 -6.237) 8.790 8.978 ( 3.167 3.366 -4.283) 6.301 9.016 ( -0.227 4.940 -5.834) 7.648 9.194 ( 7.291 0.282 -11.696) 13.785 9.310 ( -2.338 -0.087 -13.934) 14.129 9.974 ( -0.292 -2.658 2.385) 3.583 10.092 ( 0.776 0.085 3.021) 3.120 10.145 ( 0.963 2.342 0.009) 2.532 10.188 ( -2.991 3.677 -1.485) 4.967 10.446 ( 1.715 -1.131 0.508) 2.116 10.479 ( 1.104 1.007 0.583) 1.604 10.571 ( -0.842 3.633 -3.195) 4.910 10.622 ( -2.407 2.233 -1.367) 3.557 10.973 ( 0.475 -0.672 6.264) 6.318 11.023 ( -1.113 0.838 4.709) 4.911 11.226 ( 1.595 -0.168 -0.280) 1.628 11.262 ( -1.577 0.209 -0.620) 1.708 13.231 ( -0.072 -5.540 1.018) 5.633 13.334 ( 0.898 -1.289 1.260) 2.014 13.361 ( -0.393 -0.446 -2.710) 2.775 13.517 ( -0.245 4.556 -3.879) 5.989 15.086 ( -0.102 -2.310 2.534) 3.430 15.178 ( 0.191 1.507 4.158) 4.427 15.258 ( -0.021 -3.924 -0.914) 4.029 15.373 ( 0.066 1.933 1.470) 2.429 15.495 ( 2.779 -0.259 -0.936) 2.944 15.536 ( -1.468 -0.216 -1.364) 2.015 15.631 ( 1.236 3.052 -2.564) 4.173 15.688 ( -2.571 2.169 -5.000) 6.026 16.604 ( 3.126 -3.809 8.637) 9.944 16.734 ( -3.644 -2.367 7.304) 8.498 16.806 ( 2.445 -1.334 0.929) 2.936 16.883 ( -3.633 -1.893 0.917) 4.198 24.830 ( -0.072 -0.531 1.947) 2.019 24.854 ( -0.172 0.813 1.837) 2.016 24.954 ( 0.948 -0.303 -1.245) 1.594 24.979 ( -0.684 -0.053 -1.230) 1.409 25.865 ( 2.281 2.544 2.242) 4.086 25.940 ( -1.877 4.041 2.049) 4.904 26.055 ( 0.324 0.145 -2.218) 2.246 26.110 ( -0.496 1.414 -2.105) 2.583 26.287 ( 0.465 1.227 -1.818) 2.242 26.412 ( 2.503 1.926 -3.294) 4.563 26.460 ( -1.137 8.936 -0.986) 9.062 26.527 ( -0.025 6.397 -1.680) 6.614 28.109 ( -0.487 -5.334 9.374) 10.796 28.284 ( -1.810 2.444 10.772) 11.194 28.672 ( 1.366 -11.912 -9.243) 15.139 28.896 ( -0.067 -1.665 -8.091) 8.261 ======================= Grid point 120 (43/72) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 0.000 12.061 19.056) 22.552 1.668 ( 0.000 8.409 29.725) 30.891 1.911 ( 0.000 1.265 6.252) 6.378 2.008 ( 0.000 5.102 2.636) 5.743 2.401 ( 0.000 6.820 8.504) 10.901 2.502 ( 0.000 8.866 0.582) 8.885 2.613 ( 0.000 -0.779 4.473) 4.540 2.712 ( 0.000 -0.546 -2.310) 2.373 2.748 ( 0.000 4.692 1.881) 5.055 3.000 ( 0.000 3.930 -3.336) 5.155 3.151 ( 0.000 -2.670 -3.185) 4.156 3.225 ( 0.000 3.977 -2.828) 4.880 3.298 ( 0.000 -1.770 -5.889) 6.149 3.433 ( 0.000 24.911 21.056) 32.617 3.638 ( 0.000 -6.021 3.907) 7.177 3.641 ( 0.000 13.369 -6.709) 14.958 3.857 ( 0.000 9.263 -8.436) 12.529 4.060 ( 0.000 -6.241 9.303) 11.202 4.089 ( 0.000 -2.173 -0.360) 2.202 4.326 ( 0.000 -7.040 8.271) 10.862 4.463 ( 0.000 -4.395 2.517) 5.065 4.856 ( 0.000 -15.386 2.717) 15.624 4.945 ( 0.000 -14.228 10.821) 17.875 4.988 ( 0.000 -7.233 13.572) 15.379 5.348 ( 0.000 1.151 5.406) 5.527 5.404 ( 0.000 -5.125 2.310) 5.621 5.535 ( 0.000 -5.240 9.306) 10.679 5.630 ( 0.000 2.490 3.613) 4.388 5.746 ( 0.000 3.817 8.285) 9.122 5.774 ( 0.000 -5.157 4.198) 6.650 6.095 ( 0.000 -1.755 1.564) 2.351 6.171 ( 0.000 -1.620 -2.133) 2.678 6.361 ( 0.000 -0.340 0.919) 0.980 6.405 ( 0.000 -0.084 -2.142) 2.144 6.622 ( 0.000 0.528 6.617) 6.638 6.658 ( 0.000 -6.757 1.409) 6.903 6.875 ( 0.000 -1.247 -2.581) 2.866 6.928 ( 0.000 -4.534 -5.493) 7.123 7.203 ( 0.000 -3.541 -4.586) 5.794 7.206 ( 0.000 8.532 -19.114) 20.931 7.335 ( 0.000 0.748 -6.693) 6.735 7.400 ( 0.000 3.261 -5.190) 6.129 7.667 ( 0.000 -0.622 -10.430) 10.448 7.683 ( 0.000 1.154 1.357) 1.781 7.890 ( 0.000 1.845 0.181) 1.854 8.004 ( 0.000 5.197 -2.233) 5.657 8.244 ( 0.000 5.046 -5.445) 7.424 8.474 ( 0.000 -4.749 -11.348) 12.301 8.879 ( 0.000 3.073 1.682) 3.504 8.962 ( 0.000 5.752 -6.504) 8.683 9.174 ( 0.000 6.280 -8.278) 10.391 9.301 ( 0.000 -1.070 -11.103) 11.154 9.997 ( 0.000 -2.299 3.692) 4.349 10.031 ( 0.000 1.306 2.482) 2.805 10.188 ( 0.000 0.849 2.545) 2.682 10.287 ( 0.000 0.306 -1.676) 1.704 10.458 ( 0.000 4.155 -1.463) 4.405 10.478 ( 0.000 1.462 -4.326) 4.567 10.675 ( 0.000 3.001 -0.782) 3.101 10.691 ( 0.000 3.916 -2.721) 4.769 10.966 ( 0.000 0.442 6.041) 6.057 11.057 ( 0.000 -0.279 2.597) 2.612 11.162 ( 0.000 -0.770 0.039) 0.771 11.289 ( 0.000 -1.263 -1.753) 2.161 13.176 ( 0.000 -3.356 1.127) 3.540 13.220 ( 0.000 -3.203 0.868) 3.318 13.429 ( 0.000 3.208 -0.915) 3.336 13.577 ( 0.000 2.198 -4.212) 4.751 15.098 ( 0.000 0.719 1.557) 1.715 15.147 ( 0.000 -0.713 0.795) 1.068 15.264 ( 0.000 0.056 -1.386) 1.388 15.350 ( 0.000 -0.304 -1.938) 1.961 15.492 ( 0.000 3.871 3.971) 5.546 15.597 ( 0.000 2.429 -1.337) 2.772 15.688 ( 0.000 3.909 -0.521) 3.943 15.750 ( 0.000 0.470 -3.972) 4.000 16.498 ( 0.000 -3.272 6.058) 6.885 16.601 ( 0.000 -3.399 1.530) 3.728 16.865 ( 0.000 -6.551 5.801) 8.750 16.870 ( 0.000 -3.082 2.053) 3.703 24.832 ( 0.000 -0.257 0.989) 1.022 24.861 ( 0.000 0.318 1.333) 1.371 24.940 ( 0.000 0.572 -0.773) 0.962 24.983 ( 0.000 -0.652 -0.998) 1.192 25.838 ( 0.000 2.705 2.385) 3.606 26.035 ( 0.000 -0.601 -3.154) 3.210 26.129 ( 0.000 6.019 -0.703) 6.060 26.202 ( 0.000 2.832 -2.833) 4.005 26.225 ( 0.000 1.299 0.711) 1.481 26.370 ( 0.000 2.475 -2.388) 3.440 26.648 ( 0.000 8.244 0.152) 8.245 26.661 ( 0.000 6.505 0.477) 6.522 28.058 ( 0.000 -3.422 4.226) 5.438 28.370 ( 0.000 -8.739 -5.102) 10.119 28.405 ( 0.000 0.009 7.295) 7.295 28.852 ( 0.000 -4.263 -4.860) 6.465 ======================= Grid point 121 (44/72) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -3.050 15.939 17.311) 23.728 1.837 ( 1.210 4.032 7.930) 8.978 1.983 ( 10.101 8.451 16.188) 20.868 2.039 ( 3.637 8.431 3.601) 9.863 2.360 ( -3.544 8.078 -1.412) 8.933 2.523 ( -1.270 -1.106 0.378) 1.726 2.627 ( -5.710 3.927 0.843) 6.981 2.677 ( 0.976 1.263 -2.445) 2.920 2.750 ( 3.187 2.183 5.513) 6.732 2.940 ( -4.025 5.234 -7.212) 9.778 3.109 ( 1.618 1.339 1.219) 2.429 3.251 ( -1.119 -4.005 -6.696) 7.882 3.329 ( 1.740 6.873 2.894) 7.658 3.457 ( -3.392 7.230 2.525) 8.376 3.578 ( 2.263 12.655 9.182) 15.798 3.711 ( 6.444 3.760 -4.292) 8.607 3.883 ( 1.783 5.541 2.262) 6.245 4.053 ( 0.196 -3.805 8.998) 9.772 4.141 ( 3.199 -4.302 10.433) 11.729 4.330 ( 1.709 -8.233 6.209) 10.453 4.483 ( 0.766 -4.925 1.117) 5.108 4.814 ( -4.636 -8.848 9.375) 13.700 4.907 ( 0.088 -15.420 5.502) 16.373 5.079 ( 5.338 -5.718 14.587) 16.552 5.264 ( -7.502 -2.786 9.971) 12.785 5.358 ( -4.472 -3.343 4.265) 7.026 5.503 ( -5.318 2.597 11.961) 13.345 5.564 ( -4.264 -1.194 4.399) 6.242 5.742 ( -0.285 -2.071 5.692) 6.063 5.827 ( 3.816 -0.703 3.861) 5.474 6.070 ( -1.659 -1.732 3.220) 4.015 6.180 ( -0.963 -0.397 -1.515) 1.839 6.293 ( -4.077 -2.186 5.656) 7.307 6.420 ( 1.397 -2.130 -5.788) 6.324 6.574 ( -0.764 -1.962 8.285) 8.549 6.755 ( 3.044 -3.484 -5.533) 7.213 6.844 ( -0.815 -2.976 -5.562) 6.361 6.956 ( 1.682 -2.553 -4.597) 5.521 7.140 ( -2.885 0.608 -10.326) 10.739 7.270 ( 3.367 5.240 -13.295) 14.681 7.327 ( -0.698 -0.611 -9.229) 9.276 7.392 ( -1.238 1.618 -5.097) 5.489 7.589 ( -4.468 2.027 -8.234) 9.585 7.684 ( -0.903 2.053 -1.452) 2.671 7.946 ( 3.649 -0.371 -2.772) 4.598 8.039 ( 3.029 4.901 -1.917) 6.072 8.248 ( 0.646 4.380 -4.888) 6.596 8.403 ( -5.645 -2.799 -7.845) 10.063 8.960 ( 5.561 3.032 -1.077) 6.425 9.034 ( 7.413 3.617 -8.217) 11.643 9.168 ( -0.420 5.199 -7.017) 8.743 9.312 ( 0.953 -0.038 -11.147) 11.188 9.970 ( -1.771 -0.967 2.666) 3.343 10.066 ( 2.378 0.375 2.988) 3.837 10.171 ( -1.126 0.324 1.733) 2.092 10.274 ( -1.362 0.926 -1.648) 2.330 10.443 ( -0.162 2.439 -0.845) 2.586 10.519 ( 2.077 3.459 -2.403) 4.696 10.647 ( -1.610 3.029 -1.897) 3.920 10.696 ( -0.220 3.944 -2.186) 4.515 10.965 ( -0.080 0.260 5.529) 5.535 11.048 ( -0.661 0.117 3.269) 3.337 11.183 ( 1.872 -0.758 -0.462) 2.072 11.279 ( -0.966 -1.090 -1.715) 2.250 13.152 ( -1.517 -3.836 1.460) 4.376 13.254 ( 2.573 -2.720 0.731) 3.815 13.410 ( -1.895 2.472 -1.650) 3.525 13.582 ( 0.463 2.544 -4.328) 5.042 15.077 ( -1.668 -0.309 1.065) 2.004 15.164 ( 1.265 -0.322 0.782) 1.522 15.237 ( -1.969 -0.565 -0.717) 2.170 15.376 ( 1.774 -0.048 -1.749) 2.492 15.497 ( 0.510 3.514 3.554) 5.024 15.585 ( -1.172 2.465 -0.879) 2.867 15.689 ( 0.128 3.846 -1.024) 3.982 15.744 ( -0.668 0.947 -3.975) 4.141 16.498 ( 0.575 -3.445 7.111) 7.922 16.640 ( 3.279 -3.662 2.379) 5.460 16.809 ( -4.064 -4.194 5.150) 7.786 16.872 ( -1.219 -4.059 2.092) 4.727 24.826 ( -0.472 -0.346 1.380) 1.499 24.867 ( 0.425 0.576 1.407) 1.578 24.941 ( 0.103 0.088 -0.963) 0.973 24.981 ( -0.206 -0.527 -0.951) 1.107 25.868 ( 3.083 3.109 2.217) 4.908 26.033 ( -0.174 0.588 -1.538) 1.656 26.106 ( -1.999 5.277 -1.039) 5.737 26.167 ( -1.778 2.494 -1.053) 3.239 26.284 ( 3.374 1.419 -1.752) 4.059 26.395 ( 2.589 2.452 -2.805) 4.537 26.644 ( -0.420 7.992 0.621) 8.027 26.666 ( 0.459 7.016 0.105) 7.031 28.044 ( -1.364 -3.376 4.456) 5.754 28.345 ( -1.702 -1.903 4.063) 4.799 28.426 ( 1.368 -7.037 -2.564) 7.614 28.839 ( -1.249 -4.831 -4.984) 7.053 ======================= Grid point 122 (45/72) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 10.375 19.594 3.989) 22.527 1.811 ( -6.762 15.889 -1.954) 17.378 2.020 ( -2.317 5.103 7.318) 9.217 2.086 ( 0.658 6.479 -1.481) 6.679 2.334 ( 0.988 7.008 9.102) 11.530 2.512 ( 3.116 3.720 -1.920) 5.219 2.592 ( -2.419 2.044 2.838) 4.253 2.632 ( -2.189 2.427 -5.183) 6.127 2.823 ( 3.159 0.404 -1.323) 3.448 2.886 ( -2.727 2.765 -2.906) 4.851 3.120 ( -1.880 1.188 -6.895) 7.245 3.146 ( -2.661 2.977 -6.963) 8.027 3.404 ( 1.146 0.482 -2.349) 2.658 3.503 ( 4.997 1.458 4.248) 6.719 3.597 ( 2.572 0.782 1.466) 3.062 3.861 ( 4.637 4.422 6.331) 9.007 3.891 ( 0.558 4.973 12.116) 13.108 4.110 ( 3.511 5.482 9.743) 11.718 4.163 ( 4.109 -8.853 16.834) 19.458 4.342 ( -6.693 -9.884 5.367) 13.088 4.485 ( 3.362 -7.390 8.819) 11.987 4.710 ( -5.967 -2.538 12.304) 13.908 4.931 ( 1.189 -9.292 11.580) 14.894 5.035 ( -7.622 -2.474 12.277) 14.661 5.257 ( 5.943 -3.028 14.157) 15.649 5.298 ( -1.170 -5.210 7.310) 9.052 5.389 ( -1.677 1.196 11.270) 11.456 5.502 ( -5.387 -0.807 6.053) 8.143 5.731 ( -0.294 -1.626 3.568) 3.932 5.859 ( -0.900 -1.027 5.000) 5.183 6.048 ( -0.582 -2.238 4.572) 5.123 6.111 ( -2.954 3.755 4.691) 6.696 6.307 ( 3.029 -5.364 3.155) 6.921 6.429 ( -0.937 -4.656 -4.667) 6.659 6.602 ( 3.736 -1.499 1.727) 4.380 6.706 ( -5.210 -3.804 -4.882) 8.091 6.886 ( 2.387 -2.348 -9.907) 10.458 6.971 ( 0.036 -2.220 -7.691) 8.005 7.118 ( 0.372 -1.219 -9.875) 9.957 7.265 ( -2.691 0.628 -10.507) 10.864 7.338 ( 0.506 1.743 -7.888) 8.094 7.401 ( 3.068 1.815 -10.051) 10.665 7.542 ( -1.225 2.913 -12.181) 12.584 7.646 ( -2.547 4.204 -6.403) 8.072 7.981 ( 0.412 -0.420 -1.214) 1.349 8.110 ( 4.034 3.361 -1.076) 5.360 8.250 ( -1.458 1.484 -6.018) 6.367 8.323 ( -1.912 1.227 -4.687) 5.208 9.051 ( 4.166 3.729 -3.607) 6.654 9.110 ( -1.055 3.657 -6.170) 7.249 9.200 ( 3.639 0.380 -8.617) 9.362 9.324 ( 0.170 1.891 -10.673) 10.841 9.945 ( -0.730 -0.500 2.137) 2.313 10.094 ( 0.464 0.129 3.438) 3.471 10.176 ( 1.789 0.833 -1.219) 2.319 10.237 ( -2.448 0.770 -0.451) 2.606 10.452 ( 0.820 2.527 0.922) 2.812 10.524 ( -0.949 3.370 0.080) 3.502 10.644 ( 1.066 4.092 -3.506) 5.493 10.682 ( -1.114 3.669 -1.985) 4.318 10.963 ( -0.116 -0.188 4.881) 4.886 11.040 ( -0.169 0.911 3.950) 4.057 11.220 ( 2.009 -0.641 -1.089) 2.373 11.255 ( -1.642 -0.928 -1.575) 2.457 13.133 ( -0.524 -4.386 1.512) 4.669 13.301 ( 2.264 -1.985 2.815) 4.122 13.369 ( -2.157 1.273 -4.593) 5.231 13.589 ( 0.202 2.970 -4.563) 5.448 15.051 ( -0.826 -1.132 0.746) 1.588 15.183 ( 0.715 -1.853 -1.294) 2.370 15.210 ( -0.872 0.135 1.821) 2.023 15.397 ( 0.516 0.347 -0.944) 1.130 15.508 ( 0.508 1.792 1.868) 2.638 15.564 ( -0.764 3.314 0.464) 3.432 15.693 ( 0.319 3.564 -1.921) 4.061 15.729 ( -0.700 1.904 -3.898) 4.394 16.523 ( 1.567 -4.161 9.245) 10.259 16.674 ( -0.693 -3.881 7.428) 8.410 16.768 ( 1.116 -2.631 1.252) 3.120 16.832 ( -2.703 -3.402 0.589) 4.385 24.819 ( -0.172 -0.476 1.802) 1.871 24.872 ( 0.101 1.033 1.709) 2.000 24.944 ( 0.170 -0.824 -1.255) 1.511 24.977 ( -0.194 -0.233 -0.903) 0.952 25.936 ( 3.725 4.177 1.576) 5.814 26.014 ( -2.257 3.468 1.256) 4.325 26.082 ( -0.214 2.725 -1.639) 3.187 26.138 ( -1.134 1.631 -1.268) 2.357 26.325 ( 1.032 2.339 -2.138) 3.333 26.446 ( 2.049 2.193 -3.587) 4.677 26.635 ( -0.397 7.686 1.216) 7.792 26.673 ( 0.229 7.650 -0.252) 7.657 28.021 ( -0.812 -3.321 4.800) 5.893 28.321 ( -0.726 1.593 8.500) 8.678 28.444 ( 0.525 -10.882 -8.152) 13.607 28.817 ( -0.769 -5.752 -5.172) 7.773 ======================= Grid point 125 (46/72) ======================= q-point: ( 0.00 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 0.000 -1.575 4.008) 4.306 1.848 ( 0.000 9.499 19.205) 21.426 2.067 ( 0.000 0.068 8.749) 8.749 2.089 ( 0.000 16.894 5.613) 17.802 2.447 ( 0.000 -1.774 6.773) 7.002 2.561 ( 0.000 -4.056 6.249) 7.450 2.669 ( 0.000 -4.397 -5.344) 6.921 2.682 ( 0.000 6.959 4.194) 8.125 2.866 ( 0.000 10.349 -3.851) 11.042 3.045 ( 0.000 1.744 -2.418) 2.982 3.129 ( 0.000 4.184 1.066) 4.318 3.207 ( 0.000 -3.637 -1.664) 4.000 3.408 ( 0.000 9.508 0.803) 9.542 3.546 ( 0.000 -1.965 4.083) 4.531 3.725 ( 0.000 6.292 -9.031) 11.007 3.909 ( 0.000 -6.898 5.551) 8.854 3.923 ( 0.000 -1.898 1.209) 2.250 3.977 ( 0.000 -4.187 1.501) 4.448 4.098 ( 0.000 18.370 13.303) 22.681 4.241 ( 0.000 -0.698 8.136) 8.166 4.401 ( 0.000 -4.549 -1.252) 4.718 4.577 ( 0.000 -8.525 -0.624) 8.548 4.841 ( 0.000 2.222 7.393) 7.720 4.893 ( 0.000 -2.234 11.200) 11.421 5.279 ( 0.000 -10.026 2.134) 10.250 5.340 ( 0.000 -2.109 5.031) 5.455 5.389 ( 0.000 -5.487 7.678) 9.437 5.629 ( 0.000 -2.809 2.741) 3.925 5.674 ( 0.000 -4.382 1.269) 4.562 5.883 ( 0.000 9.443 10.795) 14.342 6.056 ( 0.000 -2.324 4.831) 5.361 6.108 ( 0.000 -6.075 -7.280) 9.482 6.306 ( 0.000 -2.562 6.527) 7.012 6.397 ( 0.000 -1.571 6.131) 6.329 6.532 ( 0.000 -5.788 0.298) 5.795 6.633 ( 0.000 0.989 -1.715) 1.980 6.833 ( 0.000 -3.113 -0.746) 3.201 6.842 ( 0.000 -4.759 -2.979) 5.614 7.115 ( 0.000 -4.935 -6.463) 8.132 7.258 ( 0.000 -2.784 -11.151) 11.494 7.481 ( 0.000 12.688 -15.519) 20.046 7.515 ( 0.000 7.508 0.029) 7.508 7.648 ( 0.000 0.284 -6.611) 6.617 7.694 ( 0.000 -0.106 3.019) 3.021 7.938 ( 0.000 2.643 -0.105) 2.645 8.088 ( 0.000 2.565 -3.137) 4.052 8.315 ( 0.000 2.305 -5.292) 5.772 8.360 ( 0.000 -6.085 -6.622) 8.993 8.920 ( 0.000 1.146 0.931) 1.477 9.046 ( 0.000 2.602 -6.253) 6.773 9.276 ( 0.000 4.037 -8.949) 9.817 9.295 ( 0.000 0.525 -7.419) 7.438 9.947 ( 0.000 -2.768 2.012) 3.422 10.019 ( 0.000 -3.185 2.587) 4.103 10.207 ( 0.000 2.127 1.082) 2.387 10.298 ( 0.000 0.722 0.142) 0.736 10.511 ( 0.000 2.804 -1.872) 3.371 10.543 ( 0.000 4.316 -1.194) 4.478 10.763 ( 0.000 3.734 -2.642) 4.575 10.768 ( 0.000 5.067 -2.846) 5.812 10.978 ( 0.000 0.678 3.633) 3.696 11.056 ( 0.000 0.058 1.953) 1.954 11.151 ( 0.000 -0.195 -0.802) 0.825 11.259 ( 0.000 -1.872 -2.906) 3.457 13.130 ( 0.000 -1.495 2.177) 2.641 13.163 ( 0.000 -2.592 2.999) 3.964 13.494 ( 0.000 3.521 -3.886) 5.244 13.607 ( 0.000 1.007 -5.377) 5.471 15.114 ( 0.000 0.845 0.593) 1.032 15.141 ( 0.000 -0.021 -0.042) 0.047 15.265 ( 0.000 0.199 -2.293) 2.302 15.343 ( 0.000 -0.490 -3.505) 3.539 15.572 ( 0.000 4.136 3.652) 5.518 15.644 ( 0.000 2.324 -0.943) 2.508 15.765 ( 0.000 4.144 0.092) 4.145 15.782 ( 0.000 2.881 -1.502) 3.249 16.438 ( 0.000 -2.764 6.008) 6.613 16.549 ( 0.000 -2.033 2.556) 3.266 16.740 ( 0.000 -6.622 5.545) 8.637 16.797 ( 0.000 -4.522 1.574) 4.788 24.832 ( 0.000 0.303 0.267) 0.404 24.867 ( 0.000 0.251 0.606) 0.656 24.946 ( 0.000 0.043 -0.454) 0.456 24.970 ( 0.000 -0.731 -0.358) 0.814 25.886 ( 0.000 2.300 1.620) 2.813 26.018 ( 0.000 -1.187 -2.014) 2.337 26.222 ( 0.000 3.423 -0.346) 3.440 26.254 ( 0.000 2.595 -1.845) 3.184 26.275 ( 0.000 4.083 0.161) 4.086 26.416 ( 0.000 2.007 -2.569) 3.260 26.749 ( 0.000 2.615 3.060) 4.025 26.763 ( 0.000 3.289 1.980) 3.839 28.024 ( 0.000 0.072 -0.712) 0.715 28.238 ( 0.000 -5.245 -6.652) 8.471 28.423 ( 0.000 2.009 6.795) 7.085 28.759 ( 0.000 -5.138 -2.380) 5.662 ======================= Grid point 126 (47/72) ======================= q-point: ( 0.20 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 2.248 3.623 2.618) 5.003 1.868 ( 3.081 7.510 8.786) 11.962 2.096 ( 3.439 3.442 5.416) 7.281 2.233 ( 6.979 8.116 8.248) 13.513 2.429 ( -0.196 -3.083 2.291) 3.846 2.522 ( -0.141 2.848 1.122) 3.065 2.646 ( 0.482 -3.099 -0.089) 3.137 2.747 ( -4.871 7.174 -5.983) 10.535 2.852 ( 0.451 8.945 -1.034) 9.016 3.020 ( -0.747 3.647 1.200) 3.911 3.097 ( -0.230 -4.375 -3.094) 5.364 3.214 ( 4.604 5.621 2.905) 7.825 3.470 ( -4.538 4.497 0.343) 6.398 3.486 ( 0.637 1.163 0.791) 1.544 3.722 ( -4.842 3.148 -4.362) 7.238 3.823 ( -1.784 1.969 0.056) 2.658 3.958 ( 1.027 -6.764 7.926) 10.470 3.991 ( 1.755 -1.997 6.053) 6.611 4.134 ( 4.681 9.716 17.276) 20.366 4.238 ( -1.291 -0.815 4.514) 4.766 4.416 ( 0.651 -2.917 1.077) 3.177 4.600 ( 2.627 -11.200 3.994) 12.177 4.761 ( -2.743 -0.352 5.424) 6.088 5.027 ( 6.937 1.095 12.254) 14.124 5.142 ( -7.839 -8.852 5.616) 13.090 5.335 ( -2.520 1.154 6.174) 6.767 5.449 ( 4.483 -5.779 5.664) 9.250 5.624 ( -2.042 1.429 6.481) 6.944 5.695 ( 0.477 -2.082 4.789) 5.243 5.834 ( -3.878 4.336 5.360) 7.910 6.009 ( -4.486 -4.485 0.658) 6.377 6.134 ( 3.422 -3.577 1.247) 5.105 6.235 ( -6.413 -3.548 9.741) 12.190 6.378 ( -1.089 -1.826 0.489) 2.182 6.505 ( -0.399 -5.153 4.728) 7.005 6.677 ( -1.076 -3.950 -3.192) 5.191 6.793 ( 0.812 -2.287 -6.252) 6.707 6.892 ( 2.180 -3.653 -3.465) 5.486 7.109 ( -0.599 -3.488 -6.953) 7.801 7.255 ( -0.698 -3.930 -11.135) 11.829 7.458 ( -2.601 7.275 -8.045) 11.154 7.503 ( 0.061 11.425 -8.868) 14.463 7.621 ( -1.672 1.762 -7.752) 8.124 7.721 ( 1.351 1.895 0.666) 2.420 7.946 ( 1.617 0.019 -1.916) 2.507 8.121 ( 2.054 3.432 -2.723) 4.839 8.303 ( -1.657 0.338 -5.051) 5.327 8.332 ( -1.405 -3.128 -4.669) 5.793 8.997 ( 6.769 0.545 -0.284) 6.797 9.078 ( 3.042 1.305 -6.329) 7.142 9.244 ( -1.719 2.624 -6.474) 7.194 9.338 ( 2.641 2.272 -8.697) 9.369 9.942 ( -0.160 -1.861 2.132) 2.835 10.052 ( 2.935 -2.441 2.361) 4.489 10.180 ( -2.082 1.438 0.787) 2.650 10.288 ( -1.460 0.743 -0.222) 1.653 10.505 ( 0.361 3.881 -0.566) 3.938 10.580 ( 2.585 3.285 -1.250) 4.363 10.730 ( -2.212 4.490 -3.189) 5.935 10.773 ( -0.349 3.936 -2.518) 4.686 10.975 ( -0.357 0.608 3.207) 3.284 11.055 ( -0.037 0.498 2.582) 2.630 11.166 ( 1.341 -0.921 -1.250) 2.051 11.253 ( -0.648 -1.615 -2.696) 3.209 13.097 ( -1.994 -1.994 2.430) 3.722 13.207 ( 3.183 -2.012 3.191) 4.936 13.463 ( -2.894 3.009 -4.821) 6.378 13.618 ( 0.882 1.309 -5.242) 5.474 15.077 ( -2.398 0.260 -0.096) 2.414 15.163 ( 0.692 0.226 -0.839) 1.111 15.234 ( -1.853 0.250 -1.159) 2.200 15.368 ( 1.696 -0.628 -3.257) 3.725 15.569 ( -0.359 3.735 3.521) 5.146 15.644 ( 0.075 3.387 0.000) 3.388 15.762 ( -0.279 3.378 -0.462) 3.421 15.778 ( -0.340 3.179 -1.584) 3.569 16.441 ( 0.563 -2.399 6.859) 7.289 16.575 ( 2.075 -3.114 3.805) 5.336 16.716 ( -1.879 -5.289 4.301) 7.071 16.789 ( -1.057 -4.679 1.313) 4.974 24.824 ( -0.598 0.259 0.692) 0.950 24.876 ( 0.821 0.327 0.594) 1.065 24.938 ( -0.749 -0.331 -0.502) 0.960 24.970 ( -0.017 -0.625 -0.421) 0.753 25.923 ( 3.771 2.608 1.538) 4.836 26.037 ( 1.864 -0.138 -1.327) 2.292 26.197 ( -2.208 3.752 -0.707) 4.411 26.222 ( -2.797 3.374 -0.974) 4.489 26.316 ( 3.260 2.051 -0.670) 3.909 26.440 ( 2.330 1.999 -2.845) 4.186 26.752 ( 0.088 2.977 2.904) 4.160 26.761 ( -0.068 2.808 2.189) 3.561 28.011 ( -1.189 0.004 -0.394) 1.253 28.248 ( 1.107 -5.109 -6.844) 8.612 28.405 ( -1.800 1.871 6.295) 6.809 28.739 ( -1.949 -5.305 -2.464) 6.166 ======================= Grid point 127 (48/72) ======================= q-point: ( 0.40 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 9.757 1.554 -2.197) 10.121 1.984 ( 4.812 8.308 -0.031) 9.601 2.061 ( -4.121 1.593 -5.229) 6.845 2.223 ( -6.507 9.071 -1.778) 11.304 2.434 ( -0.680 5.202 4.516) 6.922 2.529 ( -1.366 -7.927 -1.375) 8.161 2.675 ( 6.883 6.000 2.207) 9.394 2.752 ( 2.358 8.440 -5.061) 10.120 2.852 ( 1.062 3.886 0.413) 4.049 2.971 ( -4.939 9.276 2.078) 10.712 3.106 ( -0.350 -3.210 -9.375) 9.916 3.238 ( -2.396 6.109 -0.490) 6.581 3.459 ( 1.919 2.158 -0.047) 2.889 3.520 ( 4.196 2.135 3.844) 6.078 3.586 ( -5.059 2.046 0.310) 5.465 3.846 ( 1.314 -3.680 5.024) 6.365 3.967 ( -4.444 0.349 8.056) 9.208 3.990 ( 3.030 -6.542 9.970) 12.304 4.220 ( 4.056 1.341 11.055) 11.851 4.275 ( 2.704 2.446 6.618) 7.556 4.358 ( -3.706 -4.920 7.032) 9.349 4.659 ( -0.243 -5.864 13.659) 14.867 4.748 ( 2.246 -7.040 8.487) 11.253 4.951 ( -5.794 -7.044 6.007) 10.921 5.218 ( 7.300 2.007 10.664) 13.078 5.302 ( -1.260 4.300 9.125) 10.166 5.481 ( -2.429 1.600 5.781) 6.472 5.526 ( -3.614 8.731 15.300) 17.983 5.688 ( 0.422 -1.805 5.979) 6.260 5.804 ( -1.623 -4.212 0.432) 4.535 5.954 ( -0.826 -6.221 3.302) 7.091 6.103 ( -4.124 -3.677 5.898) 8.082 6.233 ( 4.437 -2.754 5.479) 7.569 6.348 ( -2.797 -3.661 1.093) 4.735 6.526 ( 2.974 -5.833 0.475) 6.565 6.604 ( -4.877 -6.416 -1.796) 8.257 6.833 ( 1.746 -2.941 -8.922) 9.555 6.914 ( 0.277 -2.701 -6.115) 6.691 7.099 ( -0.295 -2.058 -8.119) 8.381 7.228 ( -1.581 -4.099 -12.110) 12.883 7.423 ( -0.823 5.641 -5.058) 7.621 7.507 ( -0.032 8.502 -9.385) 12.663 7.618 ( 1.153 4.431 -12.747) 13.544 7.723 ( -0.755 3.955 -6.153) 7.353 7.977 ( 0.895 0.323 -1.768) 2.008 8.154 ( 1.995 1.238 -1.047) 2.571 8.252 ( -2.843 -0.965 -5.380) 6.161 8.336 ( 0.709 -0.095 -3.478) 3.550 9.106 ( 3.776 1.796 -2.332) 4.788 9.131 ( 2.029 -0.686 -4.668) 5.136 9.218 ( -1.115 1.234 -6.095) 6.317 9.374 ( 1.131 2.773 -7.711) 8.272 9.945 ( 0.313 0.212 1.953) 1.989 10.094 ( 0.690 -0.131 2.681) 2.772 10.172 ( 2.222 -1.093 0.085) 2.478 10.240 ( -3.591 0.249 -0.669) 3.661 10.529 ( 1.808 4.666 0.438) 5.023 10.596 ( -1.103 3.935 -0.710) 4.148 10.714 ( 1.024 2.900 -2.975) 4.279 10.754 ( -1.564 3.868 -2.923) 5.094 10.968 ( -0.239 0.641 2.704) 2.789 11.056 ( 0.127 0.837 3.274) 3.382 11.191 ( 1.094 -2.359 -2.192) 3.401 11.238 ( -0.787 -0.689 -2.034) 2.287 13.071 ( -0.755 -2.173 2.431) 3.347 13.262 ( 2.313 -1.865 5.491) 6.243 13.408 ( -2.406 2.627 -7.712) 8.495 13.631 ( 0.353 1.494 -5.248) 5.468 15.043 ( -1.069 0.073 -0.566) 1.211 15.157 ( -0.689 -0.556 -3.611) 3.718 15.222 ( 0.038 0.738 1.784) 1.931 15.390 ( 0.562 -0.836 -3.181) 3.337 15.560 ( -0.423 3.263 3.535) 4.830 15.649 ( 0.327 5.057 1.521) 5.290 15.756 ( -0.244 1.429 -2.060) 2.519 15.772 ( -0.210 4.244 -1.189) 4.412 16.459 ( 1.053 -2.354 8.549) 8.930 16.591 ( -0.427 -4.616 7.497) 8.815 16.708 ( 1.510 -3.492 0.769) 3.881 16.757 ( -2.266 -4.361 0.365) 4.928 24.816 ( -0.247 0.182 1.127) 1.168 24.891 ( 0.614 0.852 1.213) 1.604 24.923 ( -0.630 -1.200 -1.027) 1.701 24.969 ( -0.061 -0.566 -0.489) 0.750 26.008 ( 4.730 3.256 1.234) 5.874 26.067 ( 0.211 2.130 0.582) 2.218 26.148 ( -2.217 3.703 -1.507) 4.571 26.173 ( -2.025 2.000 -0.794) 2.955 26.366 ( 1.565 1.869 -1.223) 2.727 26.485 ( 1.869 1.632 -3.216) 4.061 26.745 ( -0.524 3.596 2.778) 4.574 26.764 ( 0.192 1.814 2.445) 3.050 27.991 ( -0.691 -0.003 0.100) 0.698 28.273 ( 1.290 -5.385 -7.822) 9.584 28.368 ( -1.726 2.066 6.145) 6.709 28.705 ( -1.237 -5.631 -2.590) 6.320 ======================= Grid point 130 (49/72) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 0.000 -2.666 -0.737) 2.766 1.874 ( 0.000 -9.988 1.738) 10.138 2.089 ( 0.000 5.977 12.818) 14.143 2.321 ( 0.000 -2.203 0.992) 2.416 2.451 ( 0.000 10.514 4.263) 11.345 2.507 ( 0.000 1.434 10.379) 10.477 2.661 ( 0.000 4.034 0.488) 4.063 2.769 ( 0.000 -0.287 6.843) 6.849 2.987 ( 0.000 1.960 -3.991) 4.446 3.083 ( 0.000 3.227 -0.450) 3.258 3.186 ( 0.000 -0.713 4.845) 4.897 3.227 ( 0.000 2.131 6.616) 6.951 3.503 ( 0.000 0.052 2.085) 2.086 3.613 ( 0.000 9.203 -0.004) 9.203 3.625 ( 0.000 -11.851 2.743) 12.164 3.786 ( 0.000 -6.456 0.751) 6.499 3.913 ( 0.000 7.697 -0.561) 7.717 3.988 ( 0.000 4.653 -4.945) 6.790 4.201 ( 0.000 -4.733 6.567) 8.095 4.334 ( 0.000 4.123 4.342) 5.988 4.366 ( 0.000 2.732 2.473) 3.685 4.515 ( 0.000 -2.787 -0.069) 2.788 4.873 ( 0.000 -0.947 3.360) 3.491 4.910 ( 0.000 -2.776 8.119) 8.580 5.096 ( 0.000 -0.193 1.075) 1.092 5.271 ( 0.000 -4.746 6.371) 7.945 5.392 ( 0.000 2.317 2.752) 3.597 5.557 ( 0.000 -4.316 3.065) 5.293 5.667 ( 0.000 5.413 0.825) 5.475 5.919 ( 0.000 -8.532 -5.720) 10.271 6.014 ( 0.000 -1.122 7.537) 7.620 6.063 ( 0.000 4.978 4.597) 6.776 6.290 ( 0.000 -2.340 9.992) 10.263 6.335 ( 0.000 -4.583 12.072) 12.913 6.489 ( 0.000 3.751 3.515) 5.140 6.669 ( 0.000 2.065 -6.293) 6.623 6.750 ( 0.000 -4.675 0.377) 4.690 6.760 ( 0.000 -4.160 -0.592) 4.202 7.036 ( 0.000 -2.592 -8.690) 9.068 7.173 ( 0.000 -5.791 -11.352) 12.743 7.590 ( 0.000 1.166 -3.290) 3.490 7.658 ( 0.000 -0.702 -1.910) 2.035 7.723 ( 0.000 9.093 -9.415) 13.089 7.753 ( 0.000 8.957 1.977) 9.172 7.979 ( 0.000 1.276 1.022) 1.635 8.072 ( 0.000 -4.211 -4.241) 5.976 8.285 ( 0.000 -1.307 -4.693) 4.871 8.328 ( 0.000 -1.011 -4.409) 4.524 8.942 ( 0.000 1.916 -0.366) 1.950 9.055 ( 0.000 -1.554 -4.794) 5.040 9.313 ( 0.000 1.065 -5.531) 5.633 9.324 ( 0.000 1.097 -7.574) 7.653 9.905 ( 0.000 -1.400 0.748) 1.588 9.945 ( 0.000 -3.594 1.943) 4.086 10.259 ( 0.000 2.720 0.553) 2.776 10.308 ( 0.000 0.137 0.756) 0.769 10.570 ( 0.000 2.934 -1.168) 3.158 10.604 ( 0.000 1.823 -0.889) 2.028 10.834 ( 0.000 3.557 -2.692) 4.460 10.845 ( 0.000 2.927 -3.458) 4.531 10.987 ( 0.000 0.406 1.890) 1.933 11.047 ( 0.000 -1.316 1.623) 2.090 11.160 ( 0.000 1.080 -1.751) 2.057 11.221 ( 0.000 -2.002 -3.350) 3.902 13.114 ( 0.000 -0.380 3.399) 3.420 13.126 ( 0.000 -1.253 4.091) 4.279 13.556 ( 0.000 2.821 -5.502) 6.183 13.615 ( 0.000 -0.210 -6.201) 6.205 15.128 ( 0.000 0.603 -0.062) 0.606 15.141 ( 0.000 -0.054 -0.340) 0.344 15.277 ( 0.000 1.044 -3.459) 3.613 15.328 ( 0.000 -1.106 -4.361) 4.500 15.639 ( 0.000 2.852 2.173) 3.586 15.677 ( 0.000 0.963 -0.108) 0.969 15.840 ( 0.000 3.509 0.950) 3.636 15.848 ( 0.000 3.399 0.710) 3.472 16.405 ( 0.000 -0.219 6.180) 6.183 16.514 ( 0.000 -2.515 4.592) 5.236 16.630 ( 0.000 -3.656 2.965) 4.707 16.706 ( 0.000 -4.753 1.002) 4.858 24.843 ( 0.000 0.822 -0.546) 0.987 24.868 ( 0.000 -0.141 -0.319) 0.349 24.944 ( 0.000 -0.102 0.060) 0.118 24.956 ( 0.000 -0.685 0.202) 0.714 25.925 ( 0.000 1.873 0.783) 2.030 25.991 ( 0.000 -1.582 -1.015) 1.879 26.272 ( 0.000 2.160 -0.824) 2.312 26.294 ( 0.000 1.434 -1.512) 2.084 26.359 ( 0.000 4.142 0.163) 4.145 26.438 ( 0.000 0.195 -1.654) 1.666 26.767 ( 0.000 -0.242 3.844) 3.851 26.779 ( 0.000 -0.848 3.149) 3.261 28.054 ( 0.000 2.651 -3.255) 4.198 28.162 ( 0.000 -3.072 -6.066) 6.800 28.482 ( 0.000 4.092 4.542) 6.113 28.663 ( 0.000 -4.957 -0.345) 4.969 ======================= Grid point 131 (50/72) ======================= q-point: ( 0.20 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 1.828 -3.836 -0.402) 4.268 1.918 ( 3.697 -8.482 -1.024) 9.309 2.134 ( 0.134 1.953 4.737) 5.126 2.327 ( 2.536 0.637 1.209) 2.881 2.431 ( -0.982 7.573 -0.079) 7.637 2.567 ( 4.028 2.973 5.464) 7.411 2.649 ( 3.776 2.453 5.555) 7.151 2.856 ( 0.229 1.999 -0.892) 2.200 2.940 ( -0.801 0.009 -2.372) 2.504 3.032 ( -5.761 0.517 0.203) 5.788 3.127 ( 3.841 4.519 6.691) 8.941 3.342 ( 4.663 3.597 6.388) 8.688 3.487 ( -3.671 -0.427 -2.822) 4.650 3.552 ( -0.422 3.342 -0.630) 3.427 3.741 ( 1.968 -3.590 6.048) 7.304 3.782 ( 0.765 -2.402 -0.435) 2.558 3.889 ( 0.946 6.059 1.885) 6.416 3.995 ( 0.963 3.439 4.601) 5.824 4.186 ( -1.265 -2.550 5.660) 6.335 4.302 ( -3.021 3.525 4.578) 6.520 4.399 ( 2.833 -1.235 6.144) 6.877 4.453 ( -5.523 -3.709 1.917) 6.924 4.773 ( -5.888 -1.125 2.022) 6.326 4.886 ( -6.743 -12.384 5.375) 15.091 5.149 ( 7.677 6.854 5.515) 11.676 5.345 ( 5.283 -4.262 5.083) 8.480 5.431 ( 3.558 5.682 2.470) 7.144 5.599 ( 3.719 -3.589 4.214) 6.669 5.673 ( 1.301 3.943 2.350) 4.771 5.879 ( -3.954 -7.040 -5.441) 9.736 5.967 ( -6.140 4.695 9.058) 11.907 6.085 ( 2.181 -1.383 7.466) 7.900 6.201 ( -6.942 0.366 12.609) 14.399 6.336 ( -1.037 -4.151 10.354) 11.203 6.424 ( -3.166 -0.477 1.436) 3.509 6.599 ( -6.664 -4.580 2.726) 8.533 6.768 ( 2.669 -0.237 -7.388) 7.858 6.841 ( 4.359 -1.320 -5.209) 6.919 7.033 ( -0.336 -3.535 -8.888) 9.571 7.159 ( -1.541 -6.101 -11.847) 13.414 7.561 ( -2.713 3.479 -2.290) 4.971 7.648 ( -0.730 1.965 -5.235) 5.639 7.699 ( -0.583 4.109 -6.820) 7.984 7.790 ( 0.847 6.994 -2.975) 7.648 7.948 ( 0.748 1.148 -0.975) 1.682 8.154 ( 4.979 -1.236 -2.939) 5.913 8.248 ( -3.032 -1.859 -3.655) 5.100 8.324 ( -0.655 -0.633 -4.522) 4.612 9.002 ( 5.763 0.811 -0.735) 5.866 9.080 ( 2.331 -1.213 -4.222) 4.973 9.278 ( -1.960 1.096 -5.597) 6.030 9.371 ( 2.857 0.997 -6.515) 7.183 9.909 ( 1.280 -1.284 1.377) 2.276 9.997 ( 4.711 -2.508 1.382) 5.512 10.215 ( -3.738 1.676 0.430) 4.119 10.303 ( -1.432 0.695 0.300) 1.620 10.574 ( 0.896 3.031 -0.643) 3.226 10.630 ( 2.241 1.627 -0.821) 2.888 10.800 ( -2.900 2.681 -3.368) 5.191 10.844 ( -0.647 3.393 -2.754) 4.418 10.983 ( -0.362 0.187 1.620) 1.671 11.055 ( 0.781 -0.682 2.006) 2.258 11.156 ( -0.413 0.033 -2.186) 2.225 11.223 ( 0.205 -1.361 -2.918) 3.226 13.072 ( -2.083 -0.689 3.401) 4.047 13.179 ( 3.349 -0.908 4.601) 5.762 13.515 ( -3.424 2.153 -6.655) 7.788 13.634 ( 1.223 0.409 -5.789) 5.931 15.082 ( -2.626 0.193 -0.615) 2.704 15.170 ( 0.592 0.369 -1.574) 1.722 15.244 ( -1.727 0.665 -2.101) 2.800 15.354 ( 1.579 -0.751 -4.008) 4.373 15.630 ( -0.772 2.516 2.456) 3.600 15.694 ( 1.618 1.620 0.310) 2.311 15.818 ( -1.803 2.717 0.786) 3.355 15.856 ( 0.257 3.930 0.400) 3.959 16.414 ( 0.905 -0.178 6.570) 6.634 16.517 ( -0.024 -3.450 5.919) 6.851 16.629 ( 0.166 -2.808 1.651) 3.262 16.699 ( -0.803 -4.535 0.790) 4.673 24.836 ( -0.580 0.933 -0.172) 1.112 24.875 ( 0.558 -0.546 -0.578) 0.971 24.934 ( -0.857 0.092 0.384) 0.944 24.957 ( -0.021 -0.739 0.057) 0.741 25.967 ( 4.243 2.058 0.814) 4.786 26.027 ( 3.517 -0.953 -0.744) 3.719 26.250 ( -1.975 2.030 -0.324) 2.851 26.280 ( -2.717 2.224 -1.984) 4.033 26.362 ( 1.389 2.482 0.583) 2.903 26.463 ( 2.194 0.377 -2.320) 3.215 26.768 ( 0.024 -0.454 3.618) 3.646 26.778 ( -0.176 -0.604 3.340) 3.399 28.032 ( -1.855 1.676 -2.809) 3.760 28.182 ( 1.877 -2.024 -6.532) 7.091 28.460 ( -2.262 3.591 4.403) 6.115 28.645 ( -1.765 -4.535 -0.536) 4.896 ======================= Grid point 132 (51/72) ======================= q-point: ( 0.40 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 8.755 -4.389 -2.222) 10.042 1.926 ( -6.716 -5.687 -2.527) 9.156 2.093 ( 1.053 -6.838 -5.094) 8.592 2.329 ( -4.498 -6.791 -7.324) 10.954 2.471 ( 6.094 15.328 -3.866) 16.942 2.654 ( -0.059 11.790 4.474) 12.610 2.708 ( 3.558 1.126 -0.541) 3.771 2.847 ( 2.471 1.899 -1.974) 3.689 2.923 ( -2.780 1.674 6.388) 7.165 3.020 ( 3.384 -4.648 -5.613) 8.035 3.192 ( 1.602 8.347 6.503) 10.702 3.292 ( -7.381 -0.288 0.000) 7.387 3.509 ( 5.304 3.796 -0.726) 6.562 3.574 ( 1.254 1.552 1.451) 2.467 3.711 ( -0.499 5.168 0.671) 5.236 3.780 ( -3.202 1.298 5.036) 6.107 3.916 ( 3.737 2.862 4.740) 6.681 4.009 ( -4.658 2.962 9.597) 11.071 4.198 ( 3.921 0.185 9.328) 10.120 4.259 ( 0.618 -4.449 9.905) 10.876 4.343 ( -5.303 0.501 3.584) 6.420 4.482 ( 3.413 -9.671 15.133) 18.281 4.676 ( -2.499 -4.498 1.078) 5.257 4.749 ( -6.947 -12.094 2.078) 14.101 5.312 ( 8.090 5.923 5.319) 11.350 5.398 ( -0.292 2.459 6.083) 6.568 5.501 ( 3.321 2.520 -1.271) 4.359 5.682 ( 4.222 3.181 12.400) 13.479 5.709 ( 1.994 0.419 2.701) 3.384 5.767 ( -5.895 5.055 4.464) 8.957 5.856 ( -5.314 -2.281 9.198) 10.865 6.026 ( -4.702 -3.956 9.658) 11.447 6.197 ( 4.305 -0.173 7.326) 8.499 6.286 ( -4.266 -2.973 7.887) 9.447 6.413 ( 1.706 -4.985 0.811) 5.331 6.486 ( -4.961 -5.614 3.779) 8.391 6.792 ( 0.318 -0.707 -8.715) 8.750 6.897 ( 1.493 1.103 -8.645) 8.842 7.029 ( 0.030 -4.782 -9.892) 10.987 7.126 ( -1.466 -6.374 -13.325) 14.843 7.523 ( -0.987 4.711 -3.325) 5.850 7.647 ( 0.539 3.105 -5.831) 6.628 7.673 ( -1.827 2.553 -6.808) 7.497 7.797 ( 0.330 3.063 -7.232) 7.861 8.005 ( 3.463 2.851 -2.894) 5.338 8.175 ( -2.459 1.535 -1.310) 3.181 8.228 ( 1.211 -1.180 -5.000) 5.279 8.313 ( -0.338 -2.417 -3.911) 4.610 9.108 ( 3.091 -0.675 -2.434) 3.992 9.129 ( 3.904 0.115 -1.591) 4.217 9.233 ( -3.102 0.300 -5.236) 6.093 9.412 ( 1.266 1.064 -5.500) 5.743 9.949 ( 2.202 0.165 1.684) 2.777 10.089 ( 3.660 -0.394 1.571) 4.002 10.153 ( -1.424 -0.575 -0.045) 1.537 10.248 ( -3.961 0.430 -0.639) 4.035 10.606 ( 2.113 3.073 0.200) 3.735 10.660 ( 0.180 2.432 -0.540) 2.497 10.752 ( -1.327 1.212 -3.445) 3.886 10.824 ( -1.087 3.350 -2.928) 4.580 10.977 ( -0.181 0.000 1.353) 1.365 11.070 ( 0.547 0.430 2.661) 2.751 11.148 ( -0.331 -1.685 -2.907) 3.377 11.226 ( 0.101 -0.545 -2.352) 2.417 13.045 ( -0.781 -0.651 3.263) 3.418 13.235 ( 2.115 -0.997 6.690) 7.087 13.456 ( -2.312 2.030 -9.115) 9.620 13.649 ( 0.401 0.553 -5.663) 5.704 15.046 ( -1.094 0.124 -1.078) 1.540 15.158 ( -0.906 0.464 -4.622) 4.733 15.235 ( 0.169 0.628 1.083) 1.263 15.373 ( 0.476 -0.748 -3.818) 3.920 15.618 ( -0.415 2.509 3.237) 4.116 15.730 ( 2.084 2.689 1.134) 3.586 15.780 ( -2.117 1.525 -0.009) 2.609 15.858 ( 0.019 4.133 -0.036) 4.133 16.434 ( 1.035 -0.301 7.402) 7.480 16.507 ( -0.800 -3.990 7.485) 8.520 16.645 ( 1.525 -2.701 0.052) 3.102 16.677 ( -1.590 -3.706 0.297) 4.044 24.828 ( -0.260 1.028 0.196) 1.078 24.885 ( 0.420 -1.517 -0.989) 1.859 24.919 ( -0.610 0.834 0.934) 1.393 24.956 ( -0.082 -0.841 0.001) 0.845 26.060 ( 4.938 2.243 0.882) 5.495 26.095 ( 2.860 0.809 0.450) 3.006 26.205 ( -2.693 1.879 -0.782) 3.376 26.211 ( -3.452 2.015 -1.581) 4.298 26.394 ( 1.349 1.156 0.022) 1.776 26.502 ( 1.558 0.215 -2.713) 3.136 26.764 ( -0.383 -0.734 3.392) 3.491 26.773 ( -0.192 -0.372 3.406) 3.432 28.004 ( -0.910 0.934 -2.147) 2.512 28.217 ( 1.426 -1.037 -7.600) 7.802 28.415 ( -1.888 2.565 4.600) 5.595 28.614 ( -1.109 -3.766 -0.867) 4.020 ======================= Grid point 135 (52/72) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 0.000 -6.458 -0.881) 6.518 1.680 ( 0.000 6.458 -0.881) 6.518 2.207 ( 0.000 -6.183 3.481) 7.096 2.207 ( 0.000 6.183 3.481) 7.096 2.600 ( 0.000 -2.097 9.079) 9.318 2.600 ( 0.000 2.097 9.079) 9.318 2.704 ( 0.000 -0.231 1.956) 1.970 2.704 ( 0.000 0.231 1.956) 1.970 3.051 ( 0.000 -5.985 1.873) 6.271 3.051 ( 0.000 5.985 1.873) 6.271 3.215 ( 0.000 -1.690 7.651) 7.835 3.215 ( 0.000 1.690 7.651) 7.835 3.471 ( 0.000 -0.556 6.736) 6.759 3.471 ( 0.000 0.556 6.736) 6.759 3.755 ( 0.000 -0.421 -6.897) 6.909 3.755 ( 0.000 0.421 -6.897) 6.909 4.023 ( 0.000 -0.313 -0.320) 0.447 4.023 ( 0.000 0.313 -0.320) 0.447 4.262 ( 0.000 -11.398 1.451) 11.489 4.262 ( 0.000 11.398 1.451) 11.489 4.421 ( 0.000 -2.489 5.177) 5.745 4.421 ( 0.000 2.489 5.177) 5.745 4.854 ( 0.000 -0.013 0.401) 0.401 4.854 ( 0.000 0.013 0.401) 0.401 5.184 ( 0.000 -4.560 4.169) 6.179 5.184 ( 0.000 4.560 4.169) 6.179 5.456 ( 0.000 -5.518 2.243) 5.956 5.456 ( 0.000 5.518 2.243) 5.956 5.792 ( 0.000 -5.062 -3.745) 6.296 5.792 ( 0.000 5.062 -3.745) 6.296 6.069 ( 0.000 -5.512 8.992) 10.547 6.069 ( 0.000 5.512 8.992) 10.547 6.254 ( 0.000 -2.275 9.659) 9.923 6.254 ( 0.000 2.275 9.659) 9.923 6.630 ( 0.000 -7.593 7.798) 10.884 6.630 ( 0.000 7.593 7.798) 10.884 6.702 ( 0.000 -0.834 -5.597) 5.659 6.702 ( 0.000 0.834 -5.597) 5.659 7.059 ( 0.000 -4.944 -11.487) 12.506 7.059 ( 0.000 4.944 -11.487) 12.506 7.618 ( 0.000 -1.812 -1.449) 2.320 7.618 ( 0.000 1.812 -1.449) 2.320 7.858 ( 0.000 -0.726 -3.473) 3.548 7.858 ( 0.000 0.726 -3.473) 3.548 7.988 ( 0.000 -1.709 -1.181) 2.077 7.988 ( 0.000 1.709 -1.181) 2.077 8.294 ( 0.000 -1.432 -4.489) 4.712 8.294 ( 0.000 1.432 -4.489) 4.712 8.999 ( 0.000 -3.651 -2.639) 4.505 8.999 ( 0.000 3.651 -2.639) 4.505 9.328 ( 0.000 -0.142 -5.946) 5.948 9.328 ( 0.000 0.142 -5.946) 5.948 9.900 ( 0.000 -0.702 0.829) 1.087 9.900 ( 0.000 0.702 0.829) 1.087 10.298 ( 0.000 -0.915 0.699) 1.152 10.298 ( 0.000 0.915 0.699) 1.152 10.610 ( 0.000 -0.959 -0.832) 1.270 10.610 ( 0.000 0.959 -0.832) 1.270 10.874 ( 0.000 -0.021 -3.418) 3.418 10.874 ( 0.000 0.021 -3.418) 3.418 11.009 ( 0.000 -1.957 1.625) 2.543 11.009 ( 0.000 1.957 1.625) 2.543 11.187 ( 0.000 -1.488 -2.763) 3.138 11.187 ( 0.000 1.488 -2.763) 3.138 13.113 ( 0.000 -0.049 4.151) 4.151 13.113 ( 0.000 0.049 4.151) 4.151 13.598 ( 0.000 -1.157 -6.235) 6.341 13.598 ( 0.000 1.157 -6.235) 6.341 15.137 ( 0.000 -0.100 -0.331) 0.345 15.137 ( 0.000 0.100 -0.331) 0.345 15.302 ( 0.000 -1.083 -4.311) 4.445 15.302 ( 0.000 1.083 -4.311) 4.445 15.677 ( 0.000 -0.878 0.897) 1.255 15.677 ( 0.000 0.878 0.897) 1.255 15.881 ( 0.000 -0.151 1.363) 1.371 15.881 ( 0.000 0.151 1.363) 1.371 16.441 ( 0.000 -3.830 6.404) 7.462 16.441 ( 0.000 3.830 6.404) 7.462 16.630 ( 0.000 -2.776 0.767) 2.880 16.630 ( 0.000 2.776 0.767) 2.880 24.860 ( 0.000 -0.749 -0.887) 1.161 24.860 ( 0.000 0.749 -0.887) 1.161 24.946 ( 0.000 -0.321 0.435) 0.541 24.946 ( 0.000 0.321 0.435) 0.541 25.959 ( 0.000 -1.726 -0.090) 1.728 25.959 ( 0.000 1.726 -0.090) 1.728 26.302 ( 0.000 -0.560 -1.359) 1.470 26.302 ( 0.000 0.560 -1.359) 1.470 26.420 ( 0.000 -1.878 -0.373) 1.914 26.420 ( 0.000 1.878 -0.373) 1.914 26.763 ( 0.000 -0.290 3.580) 3.592 26.763 ( 0.000 0.290 3.580) 3.592 28.108 ( 0.000 -2.433 -4.591) 5.196 28.108 ( 0.000 2.433 -4.591) 5.196 28.569 ( 0.000 -4.797 1.865) 5.147 28.569 ( 0.000 4.797 1.865) 5.147 ======================= Grid point 137 (53/72) ======================= q-point: ( 0.20 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 0.662 0.000 -0.483) 0.819 1.782 ( 4.797 0.000 -3.501) 5.938 2.145 ( -4.688 0.000 -0.365) 4.702 2.317 ( 3.754 0.000 -1.344) 3.988 2.550 ( -0.095 0.000 0.439) 0.450 2.627 ( 1.831 0.000 1.687) 2.489 2.673 ( 5.731 -0.000 9.139) 10.787 2.831 ( 3.306 0.000 4.542) 5.618 2.986 ( -3.790 -0.000 1.073) 3.939 2.990 ( -5.098 0.000 1.196) 5.236 3.190 ( 3.656 0.000 9.355) 10.044 3.356 ( 6.305 0.000 6.936) 9.373 3.445 ( 2.567 0.000 4.500) 5.181 3.633 ( -2.668 0.000 -4.089) 4.883 3.635 ( 1.379 -0.000 2.522) 2.874 3.802 ( 2.299 0.000 -3.274) 4.001 4.023 ( 6.656 0.000 -2.835) 7.235 4.101 ( 1.943 0.000 7.985) 8.218 4.111 ( -6.639 -0.000 8.301) 10.630 4.336 ( 0.586 0.000 -1.244) 1.375 4.356 ( -8.115 0.000 4.074) 9.080 4.399 ( -1.734 -0.000 6.364) 6.596 4.703 ( -9.718 0.000 6.405) 11.638 4.798 ( -7.401 -0.000 -1.719) 7.598 5.258 ( 6.781 -0.000 2.976) 7.405 5.271 ( 7.601 0.000 2.479) 7.995 5.502 ( 3.508 0.000 1.491) 3.812 5.529 ( 6.485 0.000 1.750) 6.717 5.761 ( -1.316 -0.000 0.473) 1.398 5.796 ( -0.343 0.000 -2.308) 2.334 6.033 ( -4.765 0.000 11.167) 12.141 6.056 ( -2.467 -0.000 10.426) 10.713 6.215 ( -1.568 -0.000 7.847) 8.002 6.253 ( -0.946 0.000 10.103) 10.147 6.484 ( -7.965 -0.000 6.278) 10.142 6.517 ( -7.783 0.000 7.248) 10.636 6.770 ( 3.509 0.000 -3.655) 5.067 6.826 ( 6.325 0.000 -8.538) 10.626 7.032 ( -2.116 0.000 -11.989) 12.175 7.052 ( -1.410 -0.000 -11.798) 11.882 7.596 ( -0.475 0.000 -1.665) 1.732 7.653 ( 0.090 0.000 -2.631) 2.632 7.744 ( -3.594 0.000 -4.072) 5.431 7.849 ( -2.951 0.000 -4.174) 5.112 8.032 ( 1.829 0.000 -3.498) 3.948 8.076 ( 7.115 -0.000 -1.183) 7.213 8.247 ( -1.819 0.000 -3.614) 4.046 8.310 ( -0.854 0.000 -4.853) 4.928 9.032 ( 4.013 0.000 -2.051) 4.507 9.045 ( 3.599 0.000 -2.531) 4.400 9.288 ( -2.175 0.000 -5.558) 5.969 9.379 ( 2.863 0.000 -5.367) 6.083 9.897 ( 1.774 0.000 1.103) 2.089 9.972 ( 5.453 0.000 0.664) 5.493 10.232 ( -4.471 0.000 0.447) 4.493 10.311 ( -1.306 -0.000 0.355) 1.353 10.607 ( 0.852 0.000 -0.611) 1.049 10.642 ( 2.272 0.000 -0.662) 2.366 10.826 ( -3.387 0.000 -3.385) 4.789 10.884 ( -0.554 0.000 -3.476) 3.520 10.984 ( -1.061 0.000 1.678) 1.985 11.041 ( 1.811 0.000 1.691) 2.478 11.160 ( -1.519 -0.000 -2.700) 3.098 11.208 ( 0.950 0.000 -2.644) 2.810 13.067 ( -2.046 0.000 3.776) 4.295 13.171 ( 3.330 0.000 5.044) 6.045 13.537 ( -3.695 0.000 -7.303) 8.185 13.637 ( 1.470 0.000 -5.870) 6.051 15.084 ( -2.703 0.000 -0.733) 2.800 15.174 ( 0.746 0.000 -1.712) 1.867 15.252 ( -1.915 0.000 -2.670) 3.286 15.346 ( 1.721 -0.000 -4.171) 4.512 15.656 ( -0.922 -0.000 1.828) 2.048 15.708 ( 2.009 0.000 0.538) 2.080 15.848 ( -2.233 0.000 1.554) 2.720 15.898 ( 0.506 0.000 0.812) 0.957 16.437 ( 0.012 -0.000 6.630) 6.630 16.451 ( 0.538 0.000 6.730) 6.752 16.625 ( -0.320 0.000 0.391) 0.505 16.634 ( 0.132 -0.000 0.608) 0.622 24.855 ( -0.260 0.000 -0.725) 0.770 24.860 ( -0.187 -0.000 -0.863) 0.883 24.940 ( -0.346 0.000 0.566) 0.664 24.946 ( -0.248 -0.000 0.411) 0.480 26.002 ( 4.202 0.001 -0.033) 4.202 26.002 ( 4.383 -0.001 0.107) 4.384 26.271 ( -2.199 0.000 -0.274) 2.216 26.301 ( -2.011 0.000 -2.385) 3.119 26.391 ( -0.148 0.000 0.988) 0.999 26.463 ( 2.358 0.000 -1.936) 3.051 26.762 ( -0.016 0.000 3.283) 3.283 26.765 ( -0.066 -0.000 3.813) 3.813 28.052 ( -2.768 0.000 -3.446) 4.420 28.164 ( 2.900 0.000 -5.789) 6.475 28.514 ( -3.891 0.000 2.711) 4.743 28.583 ( -0.232 0.000 0.767) 0.802 ======================= Grid point 139 (54/72) ======================= q-point: ( 0.40 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 7.014 0.000 -1.307) 7.135 1.858 ( 3.090 -0.000 -4.062) 5.103 2.001 ( -9.116 0.000 -8.001) 12.129 2.257 ( -4.920 0.000 -8.330) 9.674 2.660 ( 1.454 0.000 -1.444) 2.049 2.695 ( 7.723 -0.000 -5.085) 9.247 2.819 ( 8.579 -0.000 5.792) 10.351 2.871 ( 0.586 0.000 -2.501) 2.569 2.908 ( -2.114 0.000 5.384) 5.784 2.961 ( 1.683 -0.000 4.107) 4.439 3.264 ( 2.708 -0.000 9.531) 9.908 3.279 ( -12.896 0.000 -3.432) 13.345 3.507 ( 2.841 0.000 3.874) 4.804 3.642 ( 1.213 0.000 -1.696) 2.085 3.663 ( 8.149 0.000 3.983) 9.070 3.885 ( -3.079 0.000 -2.196) 3.782 3.986 ( -0.248 0.000 9.767) 9.770 4.138 ( 3.521 0.000 13.396) 13.851 4.142 ( -6.105 -0.000 1.373) 6.258 4.276 ( -6.015 0.000 10.972) 12.513 4.277 ( 10.462 -0.000 13.565) 17.131 4.388 ( 0.489 0.000 -4.235) 4.263 4.516 ( -11.054 0.000 8.669) 14.048 4.672 ( -4.579 -0.000 -1.204) 4.735 5.388 ( 3.829 -0.000 0.909) 3.935 5.402 ( 7.369 0.000 4.178) 8.471 5.530 ( -0.885 -0.000 -4.529) 4.614 5.657 ( 6.035 0.000 -0.069) 6.036 5.758 ( 1.077 0.000 6.360) 6.451 5.800 ( 0.728 0.000 6.918) 6.956 5.896 ( -8.033 -0.000 16.496) 18.348 5.974 ( -4.577 0.000 10.373) 11.338 6.211 ( 0.412 -0.000 7.181) 7.193 6.247 ( 0.240 0.000 9.048) 9.051 6.374 ( -3.568 0.000 4.583) 5.808 6.413 ( -3.005 0.000 8.583) 9.094 6.800 ( 0.259 0.000 -6.655) 6.660 6.921 ( 4.076 0.000 -11.901) 12.580 6.985 ( -2.916 0.000 -12.591) 12.924 7.024 ( -1.079 -0.000 -12.656) 12.702 7.594 ( 0.077 0.000 -2.131) 2.132 7.620 ( -1.517 -0.000 -6.002) 6.191 7.732 ( 0.113 0.000 -3.721) 3.722 7.811 ( -1.058 0.000 -4.225) 4.355 8.057 ( 1.107 0.000 -4.650) 4.780 8.190 ( 5.143 0.000 -3.582) 6.268 8.228 ( -0.598 0.000 -3.207) 3.263 8.268 ( -3.404 -0.000 -5.059) 6.098 9.102 ( 1.969 0.000 -2.322) 3.045 9.127 ( 5.408 0.000 -0.725) 5.457 9.234 ( -3.754 0.000 -4.956) 6.218 9.420 ( 1.299 0.000 -4.627) 4.806 9.950 ( 3.011 0.000 1.500) 3.363 10.084 ( 5.747 0.000 0.954) 5.825 10.149 ( -3.736 0.000 -0.247) 3.744 10.252 ( -4.214 -0.000 -0.646) 4.263 10.637 ( 1.756 0.000 0.386) 1.798 10.683 ( 1.670 0.000 -0.329) 1.702 10.763 ( -2.694 0.000 -3.773) 4.636 10.864 ( -1.103 0.000 -3.678) 3.840 10.971 ( -0.318 0.000 1.718) 1.747 11.072 ( 1.332 0.000 2.178) 2.553 11.133 ( -1.166 0.000 -2.961) 3.183 11.220 ( 0.336 0.000 -2.493) 2.515 13.040 ( -0.761 0.000 3.592) 3.671 13.225 ( 2.023 0.000 7.023) 7.309 13.476 ( -2.268 0.000 -9.489) 9.756 13.654 ( 0.422 0.000 -5.785) 5.800 15.047 ( -1.106 0.000 -1.168) 1.608 15.164 ( -0.872 0.000 -5.005) 5.080 15.242 ( 0.163 0.000 0.843) 0.859 15.365 ( 0.483 -0.000 -3.965) 3.995 15.644 ( -0.378 0.000 2.792) 2.817 15.750 ( 2.458 0.000 0.388) 2.488 15.802 ( -2.565 0.000 1.592) 3.019 15.903 ( 0.075 0.000 0.299) 0.309 16.440 ( 0.138 0.000 6.985) 6.986 16.458 ( 0.259 0.000 7.384) 7.388 16.620 ( -0.178 0.000 -0.232) 0.292 16.635 ( 0.029 0.000 0.257) 0.259 24.852 ( -0.080 0.000 -0.599) 0.604 24.855 ( -0.183 -0.000 -0.676) 0.700 24.935 ( -0.114 0.000 0.601) 0.612 24.940 ( -0.237 -0.000 0.514) 0.566 26.087 ( 3.965 0.000 0.410) 3.986 26.098 ( 5.091 -0.000 0.785) 5.151 26.223 ( -2.616 0.000 -0.338) 2.638 26.233 ( -4.296 0.000 -2.099) 4.781 26.407 ( 0.934 0.000 0.546) 1.082 26.502 ( 1.476 0.000 -2.483) 2.888 26.758 ( -0.452 0.000 3.887) 3.913 26.760 ( -0.113 0.000 2.916) 2.918 28.015 ( -1.133 0.000 -2.596) 2.832 28.211 ( 1.834 0.000 -7.201) 7.431 28.446 ( -2.694 0.000 3.771) 4.634 28.573 ( -0.481 0.000 -0.185) 0.515 ======================= Grid point 165 (55/72) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 0.000 0.000 7.881) 7.881 2.080 ( 0.000 0.000 -3.262) 3.262 2.189 ( 0.000 0.000 10.562) 10.562 2.214 ( 0.000 0.000 28.840) 28.840 2.278 ( 0.000 0.000 27.198) 27.198 2.403 ( 0.000 0.000 -2.528) 2.528 2.549 ( 0.000 0.000 -1.333) 1.333 2.623 ( 0.000 0.000 1.641) 1.641 2.726 ( 0.000 0.000 -10.248) 10.248 2.728 ( 0.000 0.000 10.552) 10.552 2.953 ( 0.000 0.000 -21.994) 21.994 3.036 ( 0.000 0.000 -18.623) 18.623 3.111 ( 0.000 0.000 -2.942) 2.942 3.163 ( 0.000 0.000 -4.678) 4.678 3.549 ( 0.000 0.000 25.010) 25.010 3.650 ( 0.000 0.000 18.774) 18.774 3.779 ( 0.000 0.000 -5.327) 5.327 4.166 ( 0.000 0.000 -17.177) 17.177 4.237 ( 0.000 0.000 3.934) 3.934 4.302 ( 0.000 0.000 -1.802) 1.802 5.130 ( 0.000 0.000 4.349) 4.349 5.208 ( 0.000 0.000 -4.373) 4.373 5.300 ( 0.000 0.000 12.409) 12.409 5.435 ( 0.000 0.000 -1.926) 1.926 5.628 ( 0.000 0.000 12.849) 12.849 5.705 ( 0.000 0.000 4.735) 4.735 5.714 ( 0.000 0.000 11.896) 11.896 5.719 ( 0.000 0.000 6.686) 6.686 5.925 ( 0.000 0.000 1.517) 1.517 5.953 ( 0.000 0.000 9.275) 9.275 5.965 ( 0.000 0.000 -1.672) 1.672 6.140 ( 0.000 0.000 9.781) 9.781 6.310 ( 0.000 0.000 4.878) 4.878 6.488 ( 0.000 0.000 -10.830) 10.830 6.534 ( 0.000 0.000 -8.330) 8.330 6.566 ( 0.000 0.000 -8.465) 8.465 6.809 ( 0.000 0.000 -9.942) 9.942 6.826 ( 0.000 0.000 -13.023) 13.023 7.046 ( 0.000 0.000 9.184) 9.184 7.141 ( 0.000 0.000 2.878) 2.878 7.267 ( 0.000 0.000 -0.426) 0.426 7.315 ( 0.000 0.000 -2.763) 2.763 7.332 ( 0.000 0.000 -6.277) 6.277 7.433 ( 0.000 0.000 -10.759) 10.759 7.887 ( 0.000 0.000 -1.096) 1.096 7.895 ( 0.000 0.000 -1.913) 1.913 8.112 ( 0.000 0.000 5.954) 5.954 8.275 ( 0.000 0.000 -9.326) 9.326 8.835 ( 0.000 0.000 2.882) 2.882 8.838 ( 0.000 0.000 4.604) 4.604 8.914 ( 0.000 0.000 -4.829) 4.829 9.031 ( 0.000 0.000 -13.546) 13.546 10.089 ( 0.000 0.000 4.075) 4.075 10.134 ( 0.000 0.000 3.696) 3.696 10.174 ( 0.000 0.000 -0.080) 0.080 10.185 ( 0.000 0.000 -5.339) 5.339 10.320 ( 0.000 0.000 0.724) 0.724 10.340 ( 0.000 0.000 -1.239) 1.239 10.573 ( 0.000 0.000 0.556) 0.556 10.625 ( 0.000 0.000 -4.759) 4.759 11.137 ( 0.000 0.000 8.010) 8.010 11.139 ( 0.000 0.000 2.647) 2.647 11.177 ( 0.000 0.000 -1.054) 1.054 11.269 ( 0.000 0.000 -4.853) 4.853 13.342 ( 0.000 0.000 1.544) 1.544 13.348 ( 0.000 0.000 2.746) 2.746 13.363 ( 0.000 0.000 -0.519) 0.519 13.408 ( 0.000 0.000 -3.326) 3.326 15.146 ( 0.000 0.000 2.429) 2.429 15.196 ( 0.000 0.000 -2.524) 2.524 15.288 ( 0.000 0.000 5.119) 5.119 15.362 ( 0.000 0.000 -1.449) 1.449 15.464 ( 0.000 0.000 2.469) 2.469 15.514 ( 0.000 0.000 -2.446) 2.446 15.591 ( 0.000 0.000 1.764) 1.764 15.655 ( 0.000 0.000 -4.329) 4.329 16.661 ( 0.000 0.000 2.480) 2.480 16.690 ( 0.000 0.000 -0.642) 0.642 16.975 ( 0.000 0.000 2.497) 2.497 17.022 ( 0.000 0.000 -2.090) 2.090 24.867 ( 0.000 0.000 1.310) 1.310 24.893 ( 0.000 0.000 -1.271) 1.271 24.902 ( 0.000 0.000 2.601) 2.601 24.955 ( 0.000 0.000 -2.568) 2.568 25.866 ( 0.000 0.000 3.877) 3.877 25.956 ( 0.000 0.000 2.793) 2.793 25.958 ( 0.000 0.000 -5.182) 5.182 26.021 ( 0.000 0.000 -3.535) 3.535 26.295 ( 0.000 0.000 3.739) 3.739 26.336 ( 0.000 0.000 0.982) 0.982 26.365 ( 0.000 0.000 -2.992) 2.992 26.377 ( 0.000 0.000 -3.023) 3.023 28.419 ( 0.000 0.000 12.244) 12.244 28.524 ( 0.000 0.000 5.541) 5.541 28.632 ( 0.000 0.000 -4.962) 4.962 28.655 ( 0.000 0.000 -11.104) 11.104 ======================= Grid point 166 (56/72) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -12.617 0.000 11.778) 17.261 1.996 ( -8.857 0.000 -12.630) 15.426 2.062 ( -14.277 0.000 30.985) 34.116 2.192 ( -2.042 0.000 15.750) 15.882 2.281 ( 1.522 0.000 26.159) 26.203 2.388 ( 0.759 0.000 -7.041) 7.082 2.568 ( 1.689 0.000 0.653) 1.811 2.654 ( -0.370 0.000 0.294) 0.473 2.657 ( -7.798 0.000 -8.360) 11.432 2.750 ( -0.596 0.000 -2.064) 2.148 2.945 ( 0.754 0.000 -22.777) 22.789 2.948 ( -5.366 0.000 -14.247) 15.224 3.199 ( 12.269 0.000 6.736) 13.996 3.352 ( 10.187 0.000 -8.770) 13.442 3.457 ( -8.091 0.000 8.387) 11.654 3.612 ( 0.379 0.000 2.964) 2.988 3.940 ( 14.831 0.000 22.213) 26.709 4.264 ( 3.540 0.000 6.804) 7.670 4.364 ( 15.089 0.000 -11.134) 18.752 4.388 ( 9.169 0.000 -4.489) 10.209 5.135 ( 0.610 0.000 7.071) 7.097 5.234 ( 2.452 0.000 -3.541) 4.307 5.288 ( -0.868 0.000 13.650) 13.677 5.397 ( -5.602 0.000 3.867) 6.807 5.558 ( -4.889 0.000 9.390) 10.587 5.596 ( -7.100 0.000 9.879) 12.166 5.681 ( -5.434 0.000 0.102) 5.435 5.746 ( -1.055 0.000 -0.634) 1.231 5.890 ( 1.735 0.000 9.760) 9.913 5.945 ( -1.203 0.000 14.959) 15.008 6.080 ( 6.965 0.000 -2.388) 7.363 6.150 ( 0.795 0.000 8.485) 8.522 6.276 ( -3.094 0.000 6.133) 6.869 6.448 ( -4.108 0.000 -6.156) 7.400 6.519 ( 2.662 0.000 -12.663) 12.940 6.630 ( 0.526 0.000 -12.928) 12.939 6.752 ( -3.282 0.000 -6.241) 7.051 6.843 ( 1.653 0.000 -12.626) 12.734 6.932 ( -8.481 0.000 7.810) 11.529 7.145 ( -2.879 0.000 -6.428) 7.043 7.261 ( 0.366 0.000 2.540) 2.566 7.316 ( -1.820 0.000 -3.858) 4.266 7.362 ( 2.997 0.000 -6.185) 6.873 7.401 ( -1.669 0.000 -7.066) 7.260 7.908 ( 2.831 0.000 -1.056) 3.022 7.925 ( 3.180 0.000 -2.901) 4.305 8.101 ( -1.331 0.000 5.531) 5.689 8.249 ( -3.046 0.000 -8.334) 8.874 8.866 ( 2.826 0.000 1.480) 3.190 8.869 ( 2.739 0.000 3.824) 4.704 8.934 ( 2.254 0.000 -4.867) 5.363 9.043 ( 0.930 0.000 -12.766) 12.800 10.073 ( -1.037 0.000 3.218) 3.381 10.134 ( -0.264 0.000 2.966) 2.978 10.143 ( -2.808 0.000 -3.629) 4.589 10.164 ( -1.172 0.000 0.145) 1.181 10.376 ( 4.445 0.000 -0.086) 4.446 10.385 ( 4.114 0.000 -0.860) 4.203 10.555 ( -1.820 0.000 0.522) 1.893 10.600 ( -2.484 0.000 -4.128) 4.817 11.131 ( -0.590 0.000 7.515) 7.538 11.131 ( -0.633 0.000 3.511) 3.568 11.186 ( 0.768 0.000 -1.736) 1.898 11.252 ( -1.583 0.000 -4.279) 4.562 13.345 ( 0.342 0.000 0.937) 0.997 13.346 ( -0.156 0.000 2.458) 2.463 13.359 ( -0.373 0.000 -0.301) 0.479 13.400 ( -0.804 0.000 -3.032) 3.137 15.163 ( 1.868 0.000 3.274) 3.770 15.230 ( 3.132 0.000 -3.209) 4.483 15.278 ( -1.046 0.000 5.166) 5.270 15.355 ( -0.761 0.000 -1.681) 1.845 15.468 ( 0.580 0.000 2.305) 2.377 15.518 ( 0.448 0.000 -2.503) 2.542 15.574 ( -1.719 0.000 1.456) 2.253 15.633 ( -2.280 0.000 -4.110) 4.700 16.685 ( 2.704 0.000 3.205) 4.193 16.726 ( 3.629 0.000 -1.102) 3.792 16.944 ( -3.292 0.000 2.527) 4.150 16.985 ( -3.663 0.000 -1.340) 3.901 24.869 ( 0.313 0.000 1.700) 1.728 24.900 ( -0.274 0.000 2.609) 2.623 24.903 ( 0.965 0.000 -1.574) 1.846 24.952 ( -0.327 0.000 -2.488) 2.509 25.883 ( 1.719 0.000 3.888) 4.251 25.954 ( -0.310 0.000 2.967) 2.983 25.972 ( 1.371 0.000 -4.810) 5.001 26.021 ( -0.071 0.000 -3.581) 3.582 26.301 ( 0.592 0.000 3.253) 3.306 26.333 ( -0.313 0.000 1.291) 1.328 26.367 ( 0.279 0.000 -3.012) 3.025 26.380 ( 0.187 0.000 -3.177) 3.182 28.417 ( -0.054 0.000 12.154) 12.154 28.495 ( -2.598 0.000 7.465) 7.904 28.641 ( 0.617 0.000 -7.062) 7.089 28.654 ( -0.122 0.000 -11.197) 11.197 ======================= Grid point 167 (57/72) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 1.304 0.000 17.794) 17.842 1.764 ( -15.057 0.000 27.557) 31.403 1.940 ( 4.708 0.000 -9.969) 11.024 2.105 ( -8.738 0.000 6.923) 11.149 2.308 ( 2.118 0.000 12.129) 12.313 2.400 ( -6.619 0.000 -12.201) 13.881 2.471 ( -0.079 0.000 -7.063) 7.063 2.550 ( -4.520 0.000 -8.281) 9.435 2.656 ( 2.422 0.000 10.830) 11.098 2.707 ( -2.734 0.000 8.878) 9.290 2.962 ( 3.279 0.000 -14.369) 14.738 2.980 ( 1.462 0.000 -18.473) 18.531 3.378 ( -0.765 0.000 5.492) 5.545 3.379 ( 3.094 0.000 1.975) 3.671 3.468 ( 5.442 0.000 -5.729) 7.901 3.569 ( -4.387 0.000 -9.881) 10.811 4.258 ( 15.617 0.000 26.900) 31.105 4.359 ( 4.231 0.000 14.567) 15.169 4.566 ( 6.250 0.000 -4.595) 7.757 4.568 ( 5.418 0.000 -3.120) 6.252 5.159 ( 2.381 0.000 11.410) 11.656 5.244 ( -7.509 0.000 13.416) 15.374 5.274 ( 1.057 0.000 0.726) 1.282 5.278 ( -0.607 0.000 10.286) 10.304 5.494 ( -2.492 0.000 5.450) 5.993 5.500 ( -1.475 0.000 4.249) 4.498 5.581 ( -2.861 0.000 -0.227) 2.870 5.652 ( -8.076 0.000 -4.282) 9.141 5.928 ( 0.340 0.000 20.332) 20.335 5.933 ( 1.124 0.000 13.325) 13.372 6.177 ( 1.874 0.000 8.229) 8.440 6.191 ( 2.867 0.000 13.143) 13.452 6.239 ( 2.282 0.000 -9.266) 9.543 6.357 ( -6.748 0.000 -6.960) 9.694 6.560 ( 1.526 0.000 -17.901) 17.966 6.589 ( -2.426 0.000 -19.992) 20.139 6.736 ( 1.160 0.000 2.323) 2.596 6.796 ( -5.601 0.000 4.799) 7.376 6.911 ( 5.527 0.000 -14.656) 15.664 7.034 ( -7.499 0.000 -15.411) 17.139 7.277 ( 0.895 0.000 3.109) 3.236 7.290 ( -0.764 0.000 2.112) 2.246 7.389 ( -0.056 0.000 -5.893) 5.893 7.390 ( 0.198 0.000 -6.153) 6.157 7.978 ( 4.413 0.000 0.293) 4.423 8.026 ( 7.304 0.000 -4.854) 8.769 8.056 ( -3.605 0.000 3.393) 4.950 8.159 ( -6.507 0.000 -6.485) 9.187 8.911 ( 1.461 0.000 0.745) 1.640 8.912 ( 1.380 0.000 2.190) 2.589 8.993 ( 3.616 0.000 -7.023) 7.899 9.043 ( -1.396 0.000 -10.537) 10.629 10.075 ( 1.467 0.000 2.162) 2.613 10.114 ( -2.053 0.000 1.767) 2.708 10.115 ( -0.064 0.000 -1.703) 1.704 10.133 ( -1.741 0.000 0.021) 1.741 10.454 ( 3.763 0.000 0.069) 3.763 10.466 ( 4.415 0.000 -1.129) 4.557 10.513 ( -2.686 0.000 0.406) 2.717 10.542 ( -3.712 0.000 -2.545) 4.500 11.121 ( -0.342 0.000 6.437) 6.446 11.121 ( -0.357 0.000 5.048) 5.061 11.202 ( 0.958 0.000 -2.732) 2.895 11.223 ( -1.410 0.000 -3.454) 3.731 13.344 ( -0.023 0.000 1.695) 1.695 13.347 ( -0.237 0.000 0.785) 0.820 13.361 ( 0.834 0.000 -0.838) 1.183 13.381 ( -1.161 0.000 -2.159) 2.452 15.207 ( 2.603 0.000 4.480) 5.181 15.250 ( -1.970 0.000 5.087) 5.455 15.290 ( 2.965 0.000 -3.297) 4.434 15.332 ( -1.702 0.000 -2.332) 2.887 15.492 ( 2.053 0.000 1.320) 2.441 15.535 ( -2.390 0.000 0.825) 2.528 15.535 ( 1.625 0.000 -2.577) 3.047 15.580 ( -3.084 0.000 -3.281) 4.503 16.759 ( 5.064 0.000 3.836) 6.353 16.809 ( 5.069 0.000 -1.341) 5.244 16.860 ( -5.526 0.000 3.314) 6.443 16.903 ( -4.941 0.000 -1.034) 5.048 24.879 ( 0.680 0.000 2.290) 2.389 24.891 ( -0.636 0.000 2.577) 2.654 24.923 ( 1.158 0.000 -2.021) 2.329 24.942 ( -0.813 0.000 -2.307) 2.446 25.918 ( 1.789 0.000 3.710) 4.119 25.943 ( -0.912 0.000 3.344) 3.466 25.998 ( 1.275 0.000 -4.061) 4.257 26.015 ( -0.563 0.000 -3.688) 3.730 26.313 ( 0.695 0.000 2.480) 2.575 26.325 ( -0.548 0.000 1.897) 1.975 26.375 ( 0.478 0.000 -3.205) 3.241 26.381 ( -0.135 0.000 -3.348) 3.351 28.422 ( 0.734 0.000 11.607) 11.630 28.449 ( -2.134 0.000 10.088) 10.311 28.649 ( 0.219 0.000 -9.825) 9.828 28.651 ( -0.133 0.000 -11.070) 11.071 ======================= Grid point 170 (58/72) ======================= q-point: ( 0.00 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 0.000 4.324 6.532) 7.834 2.025 ( 0.000 -5.177 8.449) 9.909 2.120 ( 0.000 -2.315 14.758) 14.938 2.222 ( 0.000 -0.024 28.049) 28.049 2.357 ( 0.000 -0.513 -6.354) 6.374 2.372 ( 0.000 5.300 11.939) 13.062 2.650 ( 0.000 4.932 -6.433) 8.106 2.673 ( 0.000 5.938 1.099) 6.038 2.751 ( 0.000 4.957 6.687) 8.325 2.769 ( 0.000 2.120 -3.244) 3.875 2.926 ( 0.000 -2.366 -20.777) 20.911 3.067 ( 0.000 3.659 -18.289) 18.651 3.117 ( 0.000 2.057 1.976) 2.852 3.220 ( 0.000 5.235 -8.597) 10.066 3.563 ( 0.000 0.405 13.136) 13.142 3.751 ( 0.000 -3.220 -5.260) 6.167 3.788 ( 0.000 14.413 26.280) 29.973 4.181 ( 0.000 0.635 -7.981) 8.006 4.207 ( 0.000 -2.495 4.744) 5.360 4.321 ( 0.000 2.148 -6.206) 6.567 4.934 ( 0.000 -15.652 10.445) 18.817 5.080 ( 0.000 -11.717 -4.698) 12.623 5.368 ( 0.000 -0.320 9.781) 9.786 5.447 ( 0.000 -4.263 2.076) 4.742 5.510 ( 0.000 -10.918 3.437) 11.446 5.527 ( 0.000 -6.135 5.284) 8.097 5.716 ( 0.000 -3.782 12.052) 12.631 5.742 ( 0.000 -0.638 6.045) 6.079 5.830 ( 0.000 2.939 2.137) 3.634 5.924 ( 0.000 0.559 -0.843) 1.011 6.095 ( 0.000 2.271 3.100) 3.843 6.173 ( 0.000 -1.648 6.971) 7.163 6.321 ( 0.000 -5.173 -6.647) 8.423 6.355 ( 0.000 3.057 1.060) 3.235 6.624 ( 0.000 4.283 -5.798) 7.209 6.704 ( 0.000 7.758 -5.040) 9.252 6.805 ( 0.000 0.032 -5.031) 5.031 6.854 ( 0.000 1.483 -7.462) 7.608 7.035 ( 0.000 -0.747 7.833) 7.868 7.081 ( 0.000 -4.308 -4.229) 6.037 7.233 ( 0.000 -4.301 -4.981) 6.580 7.308 ( 0.000 2.967 -3.692) 4.737 7.374 ( 0.000 4.354 -1.936) 4.765 7.532 ( 0.000 6.536 -8.636) 10.830 7.896 ( 0.000 0.247 -0.185) 0.308 7.903 ( 0.000 1.751 -1.144) 2.091 8.125 ( 0.000 1.414 3.535) 3.808 8.268 ( 0.000 -0.635 -9.772) 9.793 8.857 ( 0.000 2.046 3.660) 4.194 8.863 ( 0.000 2.668 2.739) 3.824 8.953 ( 0.000 3.822 -4.518) 5.918 9.042 ( 0.000 1.214 -12.338) 12.398 10.080 ( 0.000 -0.134 3.516) 3.518 10.113 ( 0.000 -1.523 2.166) 2.648 10.209 ( 0.000 2.126 0.914) 2.314 10.213 ( 0.000 1.866 -2.232) 2.910 10.339 ( 0.000 2.277 -1.446) 2.697 10.355 ( 0.000 1.961 -2.096) 2.870 10.597 ( 0.000 2.307 0.060) 2.308 10.627 ( 0.000 0.451 -2.900) 2.935 11.123 ( 0.000 -1.221 7.066) 7.171 11.128 ( 0.000 -1.007 2.563) 2.753 11.172 ( 0.000 -0.626 -0.544) 0.830 11.256 ( 0.000 -1.282 -4.658) 4.832 13.269 ( 0.000 -4.683 0.497) 4.709 13.273 ( 0.000 -3.929 -0.006) 3.929 13.421 ( 0.000 2.391 2.004) 3.120 13.463 ( 0.000 3.075 -2.400) 3.901 15.139 ( 0.000 -0.551 2.261) 2.327 15.180 ( 0.000 -1.420 -1.484) 2.054 15.279 ( 0.000 -0.803 3.238) 3.336 15.339 ( 0.000 -1.844 -1.992) 2.715 15.498 ( 0.000 3.213 3.189) 4.527 15.548 ( 0.000 2.703 -1.115) 2.923 15.607 ( 0.000 1.887 0.516) 1.956 15.658 ( 0.000 0.440 -3.948) 3.972 16.639 ( 0.000 -2.211 2.521) 3.353 16.665 ( 0.000 -2.308 -0.436) 2.349 16.960 ( 0.000 -1.627 2.279) 2.800 16.997 ( 0.000 -2.613 -1.096) 2.833 24.867 ( 0.000 -0.102 1.430) 1.434 24.887 ( 0.000 -0.361 0.150) 0.391 24.915 ( 0.000 0.973 0.930) 1.346 24.955 ( 0.000 0.024 -2.238) 2.238 25.866 ( 0.000 0.794 3.932) 4.011 25.953 ( 0.000 0.239 -4.644) 4.651 26.019 ( 0.000 5.189 1.755) 5.478 26.070 ( 0.000 3.998 -3.217) 5.132 26.264 ( 0.000 -1.248 2.345) 2.656 26.304 ( 0.000 -0.596 -1.698) 1.800 26.473 ( 0.000 8.407 -0.439) 8.418 26.482 ( 0.000 8.628 -1.428) 8.745 28.317 ( 0.000 -8.268 8.396) 11.784 28.464 ( 0.000 -10.827 -6.234) 12.494 28.557 ( 0.000 1.422 8.147) 8.270 28.730 ( 0.000 1.772 -8.761) 8.938 ======================= Grid point 171 (59/72) ======================= q-point: ( 0.20 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( -12.289 7.026 9.996) 17.329 1.935 ( -12.422 -7.114 25.874) 29.570 2.005 ( -5.147 -0.879 -4.096) 6.636 2.176 ( -5.180 4.108 11.557) 13.314 2.346 ( 2.682 1.055 -1.281) 3.154 2.445 ( 0.409 -0.102 6.457) 6.471 2.580 ( -5.890 3.364 -5.043) 8.453 2.668 ( 0.962 3.301 2.920) 4.511 2.711 ( -3.125 1.541 1.773) 3.909 2.801 ( 1.297 8.150 -3.148) 8.833 2.928 ( -2.338 3.351 -10.692) 11.446 3.068 ( -1.384 5.035 -19.645) 20.327 3.199 ( 10.120 1.195 6.328) 11.995 3.349 ( 8.183 1.026 -6.376) 10.424 3.467 ( -5.597 1.516 7.167) 9.219 3.642 ( -1.663 1.438 -4.625) 5.121 4.020 ( 15.384 7.720 23.552) 29.171 4.224 ( 3.318 -2.563 5.999) 7.319 4.344 ( 11.323 -2.381 -3.666) 12.138 4.409 ( 9.228 1.263 -6.038) 11.100 4.935 ( 0.417 -15.569 11.976) 19.647 5.088 ( 1.182 -11.873 -3.176) 12.347 5.295 ( -7.481 -8.432 9.316) 14.624 5.408 ( -4.431 -1.202 1.426) 4.808 5.499 ( -0.151 -3.691 7.409) 8.279 5.530 ( -0.413 -2.224 3.490) 4.159 5.686 ( -4.897 1.487 8.339) 9.784 5.744 ( 1.633 -6.106 10.670) 12.401 5.824 ( -0.085 2.693 1.644) 3.157 5.965 ( 3.257 0.875 4.269) 5.440 6.121 ( 2.010 1.244 1.554) 2.829 6.180 ( 1.113 -1.365 6.588) 6.820 6.297 ( -2.904 -2.894 -0.869) 4.191 6.358 ( 0.531 1.973 -4.141) 4.617 6.580 ( -2.466 3.942 -7.744) 9.033 6.684 ( -4.525 1.201 -10.088) 11.121 6.774 ( -2.057 2.854 0.406) 3.542 6.853 ( 0.275 0.470 -7.998) 8.016 6.933 ( -6.233 0.526 2.103) 6.600 7.120 ( -1.292 -2.494 -8.355) 8.815 7.208 ( -0.426 -2.983 0.203) 3.020 7.317 ( 0.042 0.330 -2.127) 2.152 7.375 ( 0.022 2.633 -4.060) 4.839 7.487 ( -3.743 5.422 -8.127) 10.462 7.921 ( 3.030 0.716 -0.866) 3.232 7.933 ( 3.247 1.714 -1.602) 4.006 8.126 ( -0.284 2.323 2.930) 3.750 8.246 ( -2.570 -0.230 -8.056) 8.459 8.887 ( 2.862 2.239 2.609) 4.473 8.903 ( 3.446 3.119 1.215) 4.804 8.970 ( 1.773 3.484 -4.351) 5.849 9.056 ( 1.109 1.353 -11.542) 11.674 10.052 ( -1.925 -1.056 3.477) 4.112 10.114 ( -0.847 -0.894 -1.234) 1.743 10.174 ( -1.687 1.810 1.624) 2.959 10.207 ( -0.998 2.814 -0.595) 3.045 10.384 ( 3.726 0.891 -0.441) 3.857 10.404 ( 4.204 2.429 -1.899) 5.214 10.577 ( -1.979 2.049 0.257) 2.860 10.610 ( -1.684 1.197 -2.796) 3.477 11.114 ( -0.578 -1.236 5.677) 5.839 11.130 ( -0.146 -0.498 4.783) 4.811 11.179 ( 0.709 -0.698 -1.604) 1.888 11.244 ( -1.194 -0.905 -4.304) 4.558 13.261 ( -0.448 -4.814 1.046) 4.947 13.281 ( 0.489 -3.786 -0.974) 3.940 13.414 ( -0.688 2.167 2.210) 3.170 13.460 ( -0.368 3.249 -2.495) 4.112 15.143 ( 0.379 -1.833 2.768) 3.341 15.194 ( 1.246 -2.712 -1.816) 3.493 15.278 ( -0.156 -0.478 3.550) 3.585 15.346 ( 0.626 -0.826 -2.431) 2.642 15.500 ( 0.361 3.103 2.975) 4.314 15.546 ( -0.169 2.296 -0.648) 2.392 15.594 ( -1.178 2.318 -0.099) 2.602 15.641 ( -1.704 0.952 -3.857) 4.323 16.662 ( 2.687 -2.270 3.379) 4.877 16.704 ( 3.747 -2.183 -0.934) 4.436 16.929 ( -3.297 -1.647 2.378) 4.386 16.963 ( -3.396 -2.309 -0.709) 4.167 24.869 ( 0.266 -0.144 1.805) 1.830 24.894 ( 0.530 -0.294 0.695) 0.922 24.915 ( 0.049 0.788 0.124) 0.799 24.953 ( -0.288 0.048 -2.211) 2.230 25.885 ( 1.916 1.058 3.781) 4.369 25.966 ( 1.241 0.432 -3.908) 4.123 26.012 ( -0.704 4.576 1.834) 4.979 26.066 ( -0.472 3.486 -3.136) 4.713 26.275 ( 0.926 -0.539 1.893) 2.175 26.317 ( 1.376 -0.224 -2.064) 2.491 26.467 ( -0.535 8.900 0.012) 8.916 26.486 ( 0.276 8.326 -1.670) 8.497 28.310 ( -0.639 -8.356 8.758) 12.122 28.467 ( 0.347 -9.920 -5.496) 11.346 28.540 ( -1.618 0.655 7.232) 7.440 28.722 ( -0.726 1.218 -9.255) 9.363 ======================= Grid point 172 (60/72) ======================= q-point: ( 0.40 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -2.910 5.573 13.894) 15.250 1.726 ( -8.608 -2.289 24.225) 25.810 1.929 ( 0.502 -0.866 -11.748) 11.791 2.098 ( -5.759 0.039 0.380) 5.772 2.377 ( -2.260 -0.080 -4.447) 4.989 2.392 ( -1.609 6.445 8.966) 11.158 2.501 ( 2.258 3.421 -4.258) 5.910 2.618 ( -6.833 2.630 -4.390) 8.537 2.730 ( 2.110 8.434 5.474) 10.274 2.797 ( 0.053 6.801 5.372) 8.667 2.896 ( -0.219 0.991 -8.150) 8.212 3.048 ( -0.232 0.715 -10.203) 10.230 3.358 ( -0.249 -0.634 -0.500) 0.845 3.400 ( 6.744 0.171 -3.850) 7.767 3.480 ( 1.220 3.512 -0.005) 3.718 3.617 ( -1.702 4.135 -10.544) 11.453 4.294 ( 10.850 1.307 22.814) 25.296 4.327 ( 6.483 -1.659 12.983) 14.606 4.505 ( 4.696 -4.767 -2.284) 7.071 4.557 ( 3.976 -4.281 -2.059) 6.195 4.971 ( 3.752 -13.035 14.072) 19.545 5.108 ( -3.315 -10.512 9.732) 14.704 5.168 ( -0.367 -8.912 0.089) 8.920 5.285 ( -7.248 -3.523 1.679) 8.231 5.482 ( -2.060 1.228 8.039) 8.390 5.545 ( 1.551 3.604 8.850) 9.681 5.617 ( -0.107 2.129 5.620) 6.010 5.701 ( -5.735 -0.346 0.442) 5.762 5.848 ( 1.336 -2.923 13.864) 14.232 6.014 ( 1.895 2.232 12.243) 12.589 6.141 ( 0.861 -1.806 -1.354) 2.415 6.193 ( -2.317 0.980 8.995) 9.340 6.279 ( 3.701 -1.625 -1.132) 4.198 6.364 ( -0.828 3.656 -5.557) 6.703 6.548 ( -2.154 -0.482 -15.171) 15.331 6.582 ( -3.340 -0.131 -15.742) 16.093 6.743 ( -0.928 0.788 4.830) 4.981 6.817 ( -3.158 1.403 0.690) 3.524 6.914 ( 3.658 0.062 -12.893) 13.402 7.028 ( -6.298 -0.161 -14.442) 15.756 7.233 ( 1.486 -2.298 2.740) 3.872 7.315 ( 0.489 0.336 0.556) 0.813 7.359 ( -1.860 -0.660 -5.217) 5.578 7.435 ( -1.373 2.682 -6.455) 7.124 7.982 ( 2.785 0.075 0.694) 2.871 8.028 ( 6.116 1.171 -2.806) 6.830 8.104 ( -2.095 3.544 -0.093) 4.118 8.176 ( -4.394 1.796 -5.719) 7.433 8.936 ( 1.755 2.709 0.882) 3.346 8.955 ( 1.507 3.919 0.662) 4.251 9.013 ( 2.525 1.988 -6.376) 7.140 9.064 ( -0.446 2.301 -9.517) 9.802 10.029 ( -0.460 -2.114 3.089) 3.771 10.095 ( -0.583 -0.519 -3.234) 3.326 10.155 ( -0.642 1.792 2.569) 3.197 10.187 ( -0.853 3.431 -0.396) 3.557 10.450 ( 2.784 -0.100 0.586) 2.847 10.478 ( 3.409 2.038 -1.562) 4.268 10.533 ( -2.574 1.871 0.712) 3.260 10.574 ( -1.780 2.719 -2.659) 4.199 11.107 ( -0.206 -1.127 6.119) 6.225 11.125 ( -0.251 0.052 5.076) 5.082 11.196 ( 1.105 -0.567 -2.806) 3.069 11.219 ( -1.353 -0.517 -3.686) 3.960 13.255 ( -0.186 -5.003 1.350) 5.186 13.288 ( 0.269 -3.595 -2.103) 4.174 13.402 ( -0.453 1.833 2.662) 3.264 13.453 ( -0.234 3.507 -2.605) 4.375 15.149 ( 0.212 -4.008 3.476) 5.310 15.215 ( 0.783 -4.858 -2.641) 5.584 15.275 ( -0.164 0.612 4.502) 4.546 15.357 ( 0.402 0.399 -3.054) 3.106 15.515 ( 1.170 2.380 2.465) 3.620 15.539 ( -0.763 1.599 1.508) 2.327 15.578 ( 0.054 3.173 -2.546) 4.069 15.603 ( -2.072 2.273 -3.594) 4.731 16.733 ( 4.523 -2.564 4.449) 6.843 16.788 ( 5.036 -2.036 -0.993) 5.522 16.848 ( -4.822 -1.330 2.718) 5.693 16.885 ( -4.859 -1.938 -0.846) 5.299 24.876 ( 0.375 -0.365 2.402) 2.459 24.897 ( -0.162 0.502 2.273) 2.334 24.922 ( 0.620 -0.202 -1.897) 2.006 24.945 ( -0.510 0.259 -2.131) 2.206 25.922 ( 1.568 1.682 3.334) 4.050 25.986 ( 0.338 2.169 0.604) 2.276 25.999 ( -0.250 2.157 -1.211) 2.486 26.055 ( -0.510 2.567 -3.190) 4.126 26.289 ( 0.454 0.403 1.870) 1.966 26.345 ( 1.190 0.312 -3.326) 3.546 26.457 ( -0.456 9.614 0.925) 9.669 26.490 ( 0.103 8.104 -1.979) 8.343 28.299 ( -0.393 -8.458 9.356) 12.619 28.479 ( 0.973 -8.088 -4.288) 9.206 28.507 ( -1.728 -1.037 5.688) 6.035 28.710 ( -0.461 0.363 -10.027) 10.044 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 0.000 -2.017 11.163) 11.343 2.041 ( 0.000 2.528 1.371) 2.875 2.100 ( 0.000 1.525 14.890) 14.968 2.224 ( 0.000 2.133 17.544) 17.673 2.429 ( 0.000 7.167 -2.672) 7.649 2.495 ( 0.000 7.927 2.879) 8.434 2.685 ( 0.000 -1.657 -2.642) 3.119 2.696 ( 0.000 -0.155 -0.913) 0.926 2.824 ( 0.000 -2.837 -5.062) 5.803 2.837 ( 0.000 4.352 -6.177) 7.557 2.970 ( 0.000 8.571 2.157) 8.839 3.158 ( 0.000 3.614 -10.395) 11.005 3.218 ( 0.000 8.191 1.534) 8.334 3.333 ( 0.000 6.880 -11.054) 13.020 3.647 ( 0.000 10.148 1.071) 10.205 3.689 ( 0.000 -1.384 -0.722) 1.561 4.041 ( 0.000 5.702 11.165) 12.537 4.153 ( 0.000 -4.338 -0.936) 4.438 4.201 ( 0.000 5.314 11.171) 12.370 4.357 ( 0.000 0.248 -3.672) 3.680 4.619 ( 0.000 -15.488 11.009) 19.002 4.798 ( 0.000 -17.322 -6.500) 18.501 5.172 ( 0.000 -13.073 7.850) 15.249 5.202 ( 0.000 -11.035 4.017) 11.743 5.479 ( 0.000 -0.915 6.287) 6.353 5.509 ( 0.000 1.285 9.094) 9.185 5.681 ( 0.000 -7.172 4.849) 8.658 5.715 ( 0.000 0.167 4.702) 4.705 5.861 ( 0.000 -0.609 -5.904) 5.936 5.891 ( 0.000 -5.209 1.434) 5.403 6.094 ( 0.000 -1.034 1.214) 1.594 6.115 ( 0.000 1.262 5.666) 5.804 6.322 ( 0.000 2.507 -1.249) 2.801 6.391 ( 0.000 1.580 -5.668) 5.884 6.644 ( 0.000 -2.297 1.881) 2.969 6.790 ( 0.000 -1.309 -7.005) 7.126 6.808 ( 0.000 -0.501 -0.439) 0.666 6.841 ( 0.000 -0.372 7.402) 7.412 7.006 ( 0.000 -3.750 -10.479) 11.130 7.043 ( 0.000 1.186 -0.193) 1.202 7.203 ( 0.000 1.459 -1.959) 2.442 7.375 ( 0.000 3.769 -9.577) 10.292 7.476 ( 0.000 6.383 4.289) 7.690 7.642 ( 0.000 5.040 -6.283) 8.055 7.911 ( 0.000 1.308 1.785) 2.213 7.954 ( 0.000 3.369 -2.469) 4.177 8.165 ( 0.000 2.642 -0.735) 2.742 8.251 ( 0.000 -1.230 -8.830) 8.915 8.911 ( 0.000 3.305 1.146) 3.498 8.918 ( 0.000 2.479 1.942) 3.149 9.043 ( 0.000 5.264 -4.409) 6.867 9.080 ( 0.000 2.907 -8.848) 9.313 10.073 ( 0.000 -3.015 3.017) 4.266 10.084 ( 0.000 -0.243 1.938) 1.953 10.224 ( 0.000 -0.079 0.875) 0.879 10.246 ( 0.000 1.833 -1.890) 2.633 10.407 ( 0.000 4.424 -1.595) 4.703 10.421 ( 0.000 4.654 -2.017) 5.072 10.651 ( 0.000 3.214 -0.849) 3.324 10.654 ( 0.000 2.624 -0.898) 2.774 11.098 ( 0.000 -1.420 5.934) 6.102 11.107 ( 0.000 -1.021 2.194) 2.420 11.153 ( 0.000 -1.189 -0.468) 1.278 11.225 ( 0.000 -1.925 -4.548) 4.939 13.197 ( 0.000 -2.558 1.004) 2.748 13.216 ( 0.000 -1.982 -0.814) 2.143 13.450 ( 0.000 0.849 2.224) 2.381 13.503 ( 0.000 1.154 -3.065) 3.275 15.131 ( 0.000 -0.264 1.569) 1.591 15.154 ( 0.000 -1.108 -0.481) 1.208 15.261 ( 0.000 -1.055 1.283) 1.661 15.304 ( 0.000 -1.703 -2.512) 3.034 15.569 ( 0.000 3.829 3.240) 5.016 15.596 ( 0.000 2.450 0.482) 2.497 15.669 ( 0.000 4.394 -1.092) 4.527 15.683 ( 0.000 2.542 -2.553) 3.603 16.586 ( 0.000 -3.057 2.733) 4.100 16.614 ( 0.000 -2.845 -0.211) 2.853 16.910 ( 0.000 -3.672 1.647) 4.024 16.925 ( 0.000 -4.880 0.605) 4.918 24.860 ( 0.000 -0.545 1.506) 1.602 24.879 ( 0.000 -0.461 0.015) 0.462 24.933 ( 0.000 0.795 0.442) 0.909 24.957 ( 0.000 0.102 -1.506) 1.510 25.895 ( 0.000 1.830 3.244) 3.725 25.965 ( 0.000 0.674 -3.624) 3.687 26.123 ( 0.000 5.344 0.474) 5.365 26.150 ( 0.000 4.154 -2.100) 4.655 26.264 ( 0.000 1.247 2.518) 2.810 26.317 ( 0.000 1.794 -2.716) 3.255 26.652 ( 0.000 9.399 0.262) 9.403 26.659 ( 0.000 8.973 -0.392) 8.982 28.153 ( 0.000 -8.056 5.102) 9.536 28.261 ( 0.000 -9.793 -5.507) 11.235 28.565 ( 0.000 -0.251 8.233) 8.237 28.725 ( 0.000 -1.758 -7.407) 7.612 ======================= Grid point 176 (62/72) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( -9.678 0.217 20.443) 22.619 1.943 ( -6.525 5.021 4.647) 9.454 2.059 ( -3.685 5.797 -0.153) 6.871 2.230 ( -8.206 1.609 -5.215) 9.856 2.403 ( -3.136 6.351 -2.050) 7.373 2.450 ( 3.397 3.543 4.928) 6.955 2.640 ( -3.186 1.689 4.031) 5.408 2.708 ( 2.186 1.337 -2.087) 3.305 2.754 ( -0.030 0.521 5.947) 5.969 2.931 ( 0.707 4.179 0.760) 4.306 3.019 ( 0.787 3.343 -9.111) 9.737 3.105 ( -1.288 1.968 -8.734) 9.045 3.315 ( 1.437 10.356 1.405) 10.550 3.404 ( 6.253 3.876 -0.694) 7.390 3.565 ( -4.111 8.227 -1.591) 9.333 3.652 ( 1.833 1.965 -6.792) 7.305 4.111 ( 5.077 -0.937 9.918) 11.181 4.213 ( 4.548 -1.716 3.208) 5.824 4.313 ( 9.563 2.305 6.571) 11.830 4.398 ( 2.883 -2.963 0.485) 4.162 4.631 ( 2.602 -14.420 12.162) 19.042 4.832 ( 4.468 -14.304 -6.487) 16.329 5.083 ( -5.255 -10.346 10.871) 15.900 5.248 ( 0.158 -8.885 -3.225) 9.454 5.482 ( 1.037 -1.081 11.843) 11.937 5.524 ( 0.596 -2.050 10.653) 10.865 5.652 ( -1.875 -5.021 4.060) 6.723 5.715 ( -1.031 1.847 6.822) 7.143 5.865 ( -0.079 -0.773 -0.989) 1.258 5.929 ( 3.124 -5.157 2.116) 6.390 6.075 ( -1.260 -3.492 1.735) 4.097 6.139 ( 2.574 1.141 2.048) 3.482 6.310 ( -1.608 2.799 -0.868) 3.343 6.396 ( 0.884 1.382 -4.775) 5.049 6.620 ( -2.303 -0.836 -1.702) 2.983 6.711 ( -6.455 1.659 -3.875) 7.709 6.791 ( -3.765 -1.558 8.122) 9.087 6.835 ( 0.906 -1.992 -5.694) 6.100 6.949 ( -4.170 -0.266 -6.422) 7.662 7.073 ( 0.085 -2.007 -9.736) 9.941 7.194 ( 0.017 1.937 1.454) 2.422 7.348 ( -2.404 2.855 -5.702) 6.815 7.439 ( -3.286 4.356 0.978) 5.543 7.584 ( -5.332 4.883 -7.897) 10.707 7.934 ( 2.565 0.822 1.575) 3.120 7.987 ( 2.984 3.305 -3.088) 5.419 8.176 ( 0.772 2.678 -0.754) 2.887 8.241 ( -1.110 -0.346 -6.692) 6.792 8.944 ( 3.099 3.397 0.686) 4.649 8.964 ( 4.214 2.634 -0.126) 4.971 9.053 ( 0.827 4.827 -3.688) 6.130 9.100 ( 1.867 3.490 -8.295) 9.191 10.037 ( -2.090 -0.923 3.826) 4.456 10.100 ( 0.344 -0.889 -1.170) 1.509 10.196 ( -1.870 0.578 1.859) 2.699 10.240 ( -0.845 0.948 -1.806) 2.208 10.431 ( 2.627 3.967 0.576) 4.793 10.470 ( 3.966 4.232 -2.661) 6.381 10.624 ( -2.200 2.918 0.269) 3.664 10.651 ( -0.845 3.019 -2.082) 3.763 11.087 ( -0.651 -1.599 5.342) 5.614 11.118 ( 0.591 -0.629 3.660) 3.761 11.160 ( 0.711 -1.234 -1.583) 2.129 11.218 ( -0.653 -1.654 -4.289) 4.643 13.186 ( -0.817 -2.863 1.877) 3.520 13.228 ( 0.818 -1.686 -2.196) 2.886 13.437 ( -1.137 0.507 2.990) 3.239 13.503 ( -0.023 1.411 -3.504) 3.778 15.108 ( -1.716 -1.523 1.941) 3.006 15.149 ( -0.806 -1.816 -1.846) 2.712 15.263 ( 0.513 -0.875 2.762) 2.943 15.325 ( 1.532 -1.258 -3.042) 3.631 15.571 ( 0.187 3.842 3.266) 5.046 15.593 ( -0.176 2.895 0.998) 3.067 15.661 ( -0.740 4.398 -1.439) 4.686 15.675 ( -0.813 2.756 -2.778) 3.996 16.608 ( 2.492 -3.169 3.777) 5.525 16.653 ( 3.779 -2.979 -0.768) 4.873 16.879 ( -3.252 -3.757 2.107) 5.397 16.899 ( -2.684 -4.278 0.187) 5.054 24.861 ( 0.122 -0.625 1.866) 1.972 24.887 ( 0.745 -0.463 -0.131) 0.887 24.929 ( -0.426 0.621 0.393) 0.850 24.955 ( -0.213 0.128 -1.577) 1.597 25.921 ( 2.650 2.262 3.016) 4.609 25.985 ( 1.918 1.150 -3.061) 3.791 26.104 ( -1.834 4.847 0.841) 5.250 26.134 ( -1.509 3.640 -1.881) 4.366 26.288 ( 2.055 1.719 1.732) 3.190 26.336 ( 1.920 2.036 -2.834) 3.983 26.652 ( -0.047 9.424 0.378) 9.432 26.661 ( 0.180 9.060 -0.487) 9.075 28.147 ( -0.594 -7.964 5.613) 9.761 28.266 ( 0.526 -9.936 -6.106) 11.674 28.544 ( -2.009 -0.349 8.347) 8.592 28.708 ( -1.609 -2.164 -7.617) 8.080 ======================= Grid point 177 (63/72) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -2.405 5.251 15.173) 16.235 1.834 ( -4.414 11.699 4.078) 13.152 1.959 ( -2.731 3.856 -5.982) 7.623 2.055 ( -8.428 -2.548 -10.955) 14.055 2.446 ( 6.366 5.634 2.885) 8.977 2.523 ( 3.213 5.709 -1.155) 6.652 2.568 ( -2.883 3.758 5.095) 6.957 2.670 ( -6.635 3.516 -1.334) 7.627 2.841 ( 5.628 2.468 8.856) 10.779 2.917 ( -3.167 3.671 0.333) 4.860 2.964 ( 0.564 3.534 -4.773) 5.966 3.043 ( -4.989 1.657 -5.418) 7.549 3.358 ( 0.383 3.052 0.781) 3.174 3.469 ( 2.936 5.710 -8.146) 10.372 3.563 ( 3.133 4.312 2.890) 6.063 3.709 ( 0.255 5.275 -10.492) 11.746 4.222 ( 6.724 -5.503 11.890) 14.726 4.312 ( 4.982 -6.201 4.913) 9.350 4.379 ( -1.532 -6.028 3.581) 7.177 4.416 ( -2.066 -8.893 1.728) 9.292 4.750 ( 7.864 -8.807 15.396) 19.402 4.963 ( 5.401 -5.585 2.577) 8.186 5.011 ( 0.198 -6.384 5.154) 8.207 5.190 ( -5.606 -5.000 -3.301) 8.206 5.484 ( -0.947 -3.913 11.346) 12.039 5.550 ( 2.725 -3.380 9.450) 10.399 5.623 ( -2.282 -2.551 7.454) 8.203 5.674 ( -2.253 2.645 9.111) 9.751 5.838 ( -1.739 0.141 8.385) 8.564 5.981 ( 1.297 -4.059 9.107) 10.054 6.079 ( 2.592 -5.123 -6.459) 8.642 6.189 ( -0.572 -1.339 -3.621) 3.903 6.282 ( 1.656 3.072 6.016) 6.955 6.411 ( -0.737 0.643 2.719) 2.890 6.572 ( -2.602 2.692 -11.261) 11.867 6.608 ( -2.708 2.271 -10.195) 10.790 6.731 ( -1.895 -2.903 5.539) 6.534 6.841 ( -0.967 0.469 -2.294) 2.533 6.891 ( -0.734 -2.179 -10.163) 10.420 7.033 ( -2.762 -0.515 -13.006) 13.306 7.218 ( 1.530 1.663 0.822) 2.405 7.320 ( 0.100 1.491 -4.227) 4.483 7.373 ( -3.575 2.379 0.467) 4.320 7.498 ( -2.805 3.972 -7.778) 9.172 7.980 ( 1.562 -0.197 1.675) 2.299 8.057 ( 4.076 1.364 -5.046) 6.628 8.164 ( -2.373 2.517 -0.012) 3.459 8.222 ( -0.431 2.548 -4.752) 5.409 8.999 ( 2.125 3.465 -0.473) 4.092 9.036 ( 2.773 3.389 -1.700) 4.698 9.062 ( -0.059 3.595 -3.271) 4.861 9.131 ( 1.020 4.521 -7.512) 8.827 10.010 ( -0.743 -0.044 4.113) 4.180 10.101 ( 0.016 0.936 -4.452) 4.549 10.172 ( -0.728 0.056 3.219) 3.301 10.223 ( -0.735 0.155 -1.522) 1.697 10.482 ( 2.203 3.542 2.350) 4.788 10.538 ( 2.926 3.875 -1.409) 5.056 10.580 ( -2.211 3.161 -0.048) 3.858 10.629 ( -1.249 2.879 -3.025) 4.359 11.078 ( -0.240 -1.779 5.829) 6.099 11.125 ( 0.181 -0.025 4.188) 4.192 11.177 ( 0.904 -1.707 -3.459) 3.961 11.203 ( -0.862 -0.911 -3.398) 3.622 13.174 ( -0.349 -3.197 2.598) 4.134 13.240 ( 0.416 -1.341 -4.012) 4.250 13.418 ( -0.704 0.030 4.366) 4.422 13.502 ( -0.065 1.706 -4.087) 4.430 15.083 ( -0.802 -2.662 2.224) 3.560 15.134 ( -0.510 -3.309 -2.678) 4.287 15.274 ( 0.374 -0.470 3.560) 3.610 15.345 ( 0.568 -1.195 -3.405) 3.653 15.574 ( 0.078 3.415 3.763) 5.082 15.595 ( 0.284 4.168 2.100) 4.676 15.649 ( -0.332 4.254 -2.446) 4.918 15.657 ( -0.896 3.144 -3.361) 4.689 16.670 ( 3.567 -3.719 5.430) 7.486 16.737 ( 4.985 -3.265 -0.840) 6.018 16.805 ( -3.887 -3.208 2.091) 5.457 16.831 ( -4.438 -3.567 -0.598) 5.725 24.864 ( 0.141 -0.802 2.390) 2.525 24.903 ( 0.901 -0.276 -0.061) 0.944 24.918 ( -0.713 0.134 0.071) 0.729 24.950 ( -0.200 0.250 -1.695) 1.725 25.976 ( 2.694 3.446 2.397) 4.988 26.025 ( 2.074 2.293 -1.673) 3.516 26.063 ( -2.443 3.668 1.176) 4.562 26.103 ( -1.519 2.532 -2.138) 3.646 26.320 ( 1.054 2.497 1.547) 3.121 26.373 ( 1.472 2.346 -3.423) 4.403 26.650 ( -0.121 9.379 0.606) 9.400 26.664 ( 0.059 9.184 -0.668) 9.209 28.137 ( -0.348 -7.798 6.471) 10.139 28.277 ( 0.501 -10.222 -7.419) 12.641 28.508 ( -1.418 -0.460 8.874) 8.998 28.681 ( -1.009 -2.859 -8.012) 8.566 ======================= Grid point 180 (64/72) ======================= q-point: ( 0.00 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 0.000 -8.657 9.125) 12.578 2.003 ( 0.000 -6.353 -3.015) 7.032 2.239 ( 0.000 11.007 8.391) 13.841 2.312 ( 0.000 4.476 8.642) 9.732 2.529 ( 0.000 2.277 -2.058) 3.069 2.555 ( 0.000 -4.589 3.448) 5.740 2.708 ( 0.000 -1.988 5.555) 5.900 2.728 ( 0.000 8.210 -1.103) 8.284 2.817 ( 0.000 7.838 -2.288) 8.166 2.912 ( 0.000 4.868 -7.442) 8.893 3.116 ( 0.000 7.994 3.134) 8.586 3.213 ( 0.000 4.008 -1.880) 4.427 3.394 ( 0.000 9.485 -0.706) 9.511 3.470 ( 0.000 6.350 -10.956) 12.663 3.733 ( 0.000 3.692 9.754) 10.429 3.861 ( 0.000 7.602 -3.484) 8.362 3.991 ( 0.000 -10.991 1.841) 11.144 3.992 ( 0.000 -7.217 0.708) 7.252 4.336 ( 0.000 4.777 3.945) 6.195 4.337 ( 0.000 -1.223 1.063) 1.620 4.418 ( 0.000 -5.000 3.842) 6.306 4.500 ( 0.000 -10.110 -5.015) 11.285 5.029 ( 0.000 -7.707 3.297) 8.383 5.044 ( 0.000 -1.862 5.291) 5.609 5.378 ( 0.000 -10.413 12.090) 15.956 5.505 ( 0.000 -3.267 8.182) 8.810 5.546 ( 0.000 -4.979 5.454) 7.384 5.685 ( 0.000 -1.114 -3.745) 3.907 5.768 ( 0.000 -4.697 4.872) 6.768 5.785 ( 0.000 -7.548 -8.732) 11.542 6.135 ( 0.000 2.988 3.297) 4.450 6.161 ( 0.000 3.405 6.121) 7.004 6.400 ( 0.000 5.856 -0.058) 5.856 6.449 ( 0.000 2.879 -0.672) 2.956 6.568 ( 0.000 -3.504 6.093) 7.029 6.677 ( 0.000 -7.782 -2.148) 8.073 6.806 ( 0.000 0.675 -1.098) 1.289 6.827 ( 0.000 -2.977 4.998) 5.817 6.954 ( 0.000 -1.181 -8.656) 8.736 7.029 ( 0.000 -2.672 -9.147) 9.529 7.287 ( 0.000 6.681 -0.330) 6.689 7.431 ( 0.000 2.191 -9.561) 9.809 7.629 ( 0.000 9.278 5.742) 10.911 7.721 ( 0.000 2.571 -1.281) 2.872 7.939 ( 0.000 1.773 0.661) 1.893 7.999 ( 0.000 0.372 -5.026) 5.039 8.216 ( 0.000 2.402 -3.324) 4.101 8.226 ( 0.000 -1.043 -4.509) 4.628 8.946 ( 0.000 0.611 1.428) 1.553 8.966 ( 0.000 2.100 -1.469) 2.563 9.136 ( 0.000 4.171 -4.301) 5.992 9.146 ( 0.000 3.513 -5.465) 6.497 10.002 ( 0.000 -3.965 2.981) 4.961 10.043 ( 0.000 -3.842 -0.542) 3.880 10.239 ( 0.000 1.895 2.143) 2.861 10.282 ( 0.000 1.821 -1.694) 2.487 10.493 ( 0.000 4.332 0.244) 4.338 10.514 ( 0.000 4.691 -1.533) 4.935 10.717 ( 0.000 3.648 -1.292) 3.870 10.720 ( 0.000 3.882 -1.517) 4.167 11.068 ( 0.000 -1.731 4.449) 4.774 11.091 ( 0.000 -0.796 1.292) 1.518 11.136 ( 0.000 -0.494 -0.389) 0.629 11.186 ( 0.000 -2.048 -4.210) 4.682 13.172 ( 0.000 -0.335 1.779) 1.810 13.194 ( 0.000 -0.574 -0.070) 0.578 13.463 ( 0.000 0.739 0.809) 1.096 13.513 ( 0.000 0.019 -3.763) 3.763 15.128 ( 0.000 -0.037 0.744) 0.745 15.140 ( 0.000 -0.435 -0.274) 0.514 15.243 ( 0.000 -0.790 0.300) 0.845 15.276 ( 0.000 -1.259 -2.774) 3.046 15.632 ( 0.000 2.838 1.967) 3.453 15.645 ( 0.000 2.579 0.353) 2.603 15.759 ( 0.000 5.201 -0.516) 5.227 15.762 ( 0.000 5.194 -0.431) 5.212 16.531 ( 0.000 -2.482 3.139) 4.002 16.566 ( 0.000 -1.977 -0.433) 2.024 16.816 ( 0.000 -6.348 1.835) 6.608 16.823 ( 0.000 -5.296 0.777) 5.353 24.849 ( 0.000 -0.492 1.198) 1.295 24.869 ( 0.000 -0.591 -0.510) 0.781 24.944 ( 0.000 0.377 0.366) 0.525 24.957 ( 0.000 -0.036 -0.798) 0.799 25.925 ( 0.000 1.265 2.172) 2.514 25.972 ( 0.000 0.014 -2.426) 2.426 26.210 ( 0.000 3.588 -0.142) 3.591 26.222 ( 0.000 3.251 -1.220) 3.473 26.309 ( 0.000 3.366 2.447) 4.162 26.362 ( 0.000 2.613 -2.709) 3.764 26.790 ( 0.000 4.247 0.993) 4.361 26.791 ( 0.000 4.565 0.749) 4.626 28.039 ( 0.000 -3.457 2.295) 4.150 28.115 ( 0.000 -5.224 -5.144) 7.331 28.560 ( 0.000 -0.041 6.616) 6.616 28.681 ( 0.000 -2.581 -5.175) 5.783 ======================= Grid point 181 (65/72) ======================= q-point: ( 0.20 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( -1.400 -4.939 8.453) 9.890 1.956 ( -3.409 -2.238 -1.235) 4.261 2.192 ( -3.603 7.389 4.526) 9.384 2.294 ( -8.619 2.342 -4.564) 10.030 2.508 ( -3.913 -0.187 4.247) 5.778 2.539 ( 1.369 4.220 4.150) 6.075 2.654 ( -4.343 4.508 -1.030) 6.344 2.721 ( 2.756 -1.057 -0.858) 3.074 2.796 ( 3.279 7.507 1.941) 8.419 2.949 ( 1.920 0.298 -7.031) 7.295 3.103 ( -2.647 8.446 4.307) 9.844 3.234 ( -0.290 9.933 -4.514) 10.915 3.456 ( 3.851 3.630 0.293) 5.301 3.496 ( 0.018 3.614 -0.537) 3.654 3.669 ( -2.652 6.005 2.827) 7.147 3.784 ( -3.058 4.550 -5.336) 7.651 4.055 ( 5.216 -3.586 3.827) 7.397 4.091 ( 5.284 -8.433 1.957) 10.142 4.316 ( -2.986 -3.775 3.628) 6.028 4.351 ( 0.889 0.058 1.375) 1.638 4.469 ( 6.738 -2.134 5.925) 9.223 4.593 ( 10.004 -9.683 -4.501) 14.632 4.942 ( -3.421 -5.925 11.119) 13.056 5.125 ( 1.687 -5.866 -5.353) 8.118 5.371 ( 0.348 -8.212 16.345) 18.295 5.494 ( -1.170 -1.943 8.786) 9.074 5.555 ( 1.078 -4.893 2.023) 5.404 5.706 ( 0.096 -3.592 -6.980) 7.851 5.791 ( 2.489 -3.812 1.942) 4.949 5.819 ( 4.468 -4.513 3.072) 7.055 6.092 ( -3.770 3.401 7.364) 8.945 6.177 ( 0.772 2.334 1.093) 2.690 6.383 ( -1.189 4.580 2.623) 5.410 6.453 ( -1.330 4.522 4.004) 6.185 6.551 ( -0.041 -5.661 1.630) 5.891 6.670 ( -1.485 -5.588 -1.227) 5.911 6.765 ( -4.984 -0.966 5.937) 7.812 6.806 ( -0.564 -0.916 -5.263) 5.371 6.921 ( -3.204 -1.389 -8.710) 9.384 7.020 ( -1.519 -3.906 -11.345) 12.094 7.283 ( 0.128 6.729 -0.280) 6.736 7.410 ( -1.741 3.287 -8.236) 9.037 7.555 ( -5.904 7.327 4.057) 10.247 7.672 ( -5.192 4.002 -5.375) 8.477 7.947 ( 1.803 0.436 2.636) 3.224 8.039 ( 2.342 1.899 -5.411) 6.194 8.214 ( -0.608 0.601 -2.364) 2.514 8.232 ( 0.921 -0.168 -3.860) 3.972 8.993 ( 4.214 0.665 -0.197) 4.271 9.000 ( 3.269 2.099 -1.107) 4.040 9.138 ( 0.402 3.757 -2.655) 4.618 9.178 ( 2.609 4.085 -6.110) 7.800 10.004 ( 0.390 -2.450 3.649) 4.412 10.064 ( 2.074 -2.942 -1.577) 3.930 10.211 ( -2.515 1.374 2.368) 3.718 10.262 ( -2.185 1.381 -2.222) 3.409 10.514 ( 2.193 4.236 1.420) 4.977 10.551 ( 3.363 3.975 -1.806) 5.511 10.689 ( -2.246 3.770 -0.310) 4.399 10.717 ( -0.966 3.662 -2.560) 4.572 11.056 ( -0.820 -1.581 4.232) 4.591 11.105 ( 1.034 -0.955 1.511) 2.065 11.136 ( 0.003 -1.012 -0.885) 1.344 11.187 ( 0.095 -1.514 -3.686) 3.986 13.153 ( -1.216 -0.713 3.087) 3.394 13.214 ( 1.420 0.019 -2.352) 2.748 13.442 ( -1.846 0.185 2.452) 3.075 13.518 ( 0.365 0.342 -4.544) 4.572 15.089 ( -2.666 -0.535 1.259) 2.997 15.125 ( -2.018 -0.688 -2.196) 3.060 15.249 ( 0.961 -0.583 1.978) 2.275 15.301 ( 1.641 -1.158 -3.107) 3.699 15.633 ( 0.139 2.866 2.471) 3.786 15.655 ( 1.097 3.147 0.364) 3.352 15.747 ( -1.228 4.741 -0.482) 4.921 15.755 ( -0.679 5.344 -0.935) 5.467 16.551 ( 2.153 -2.585 3.941) 5.182 16.598 ( 3.177 -2.563 -0.747) 4.150 16.788 ( -2.732 -5.624 2.240) 6.641 16.807 ( -1.971 -5.271 0.182) 5.630 24.849 ( -0.028 -0.561 1.513) 1.614 24.875 ( 0.574 -0.760 -0.849) 1.276 24.938 ( -0.564 0.373 0.621) 0.918 24.956 ( -0.167 -0.018 -0.941) 0.956 25.960 ( 3.525 1.700 2.029) 4.409 26.002 ( 3.001 0.627 -2.065) 3.697 26.188 ( -2.200 3.785 0.107) 4.379 26.201 ( -2.171 3.267 -1.019) 4.053 26.332 ( 2.207 2.772 1.926) 4.033 26.382 ( 1.976 2.426 -2.817) 4.210 26.789 ( -0.170 4.358 0.975) 4.469 26.793 ( 0.087 4.238 0.698) 4.296 28.034 ( -0.428 -3.449 2.724) 4.416 28.119 ( 0.365 -5.168 -5.532) 7.579 28.538 ( -2.138 -0.100 6.531) 6.873 28.659 ( -2.129 -2.722 -5.231) 6.270 ======================= Grid point 182 (66/72) ======================= q-point: ( 0.40 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 3.877 1.524 4.303) 5.989 1.942 ( 2.355 3.296 -3.568) 5.398 2.017 ( -10.212 0.614 1.460) 10.334 2.129 ( -9.712 5.773 -7.352) 13.480 2.489 ( 4.567 -1.562 4.780) 6.793 2.571 ( -0.721 0.254 2.013) 2.154 2.627 ( 1.546 3.432 -2.950) 4.783 2.718 ( -5.216 -0.674 -5.957) 7.947 2.913 ( 7.255 8.182 5.891) 12.422 2.988 ( 2.394 2.986 -0.420) 3.850 3.033 ( -3.319 10.672 4.201) 11.940 3.190 ( -3.906 12.072 -6.278) 14.156 3.440 ( -1.161 1.265 1.966) 2.610 3.532 ( -0.314 1.331 -4.646) 4.844 3.634 ( 2.324 3.161 6.862) 7.904 3.795 ( -0.264 2.668 -7.456) 7.924 4.134 ( 3.698 -6.236 6.198) 9.538 4.154 ( 1.482 -4.248 5.832) 7.366 4.258 ( -2.146 -5.338 -0.260) 5.760 4.325 ( -2.943 0.398 -3.361) 4.485 4.631 ( 7.863 -5.145 15.189) 17.861 4.832 ( 12.825 -9.389 -1.366) 15.953 4.905 ( -0.912 -6.114 9.591) 11.411 5.066 ( -7.243 -9.748 -1.449) 12.230 5.394 ( 0.672 -2.523 10.225) 10.553 5.500 ( 2.720 -1.927 7.932) 8.604 5.557 ( -1.566 -3.637 0.333) 3.973 5.674 ( -2.129 -3.754 -5.511) 7.000 5.836 ( 1.450 0.193 8.988) 9.106 5.935 ( 6.623 -1.605 6.288) 9.273 6.020 ( -3.348 1.686 7.706) 8.569 6.171 ( -1.768 -0.700 -2.081) 2.819 6.358 ( -1.041 4.740 9.459) 10.631 6.421 ( -0.493 0.890 9.049) 9.106 6.576 ( 1.212 -5.351 -2.793) 6.157 6.617 ( -3.408 -1.347 0.368) 3.683 6.677 ( -2.628 -0.812 -1.600) 3.182 6.813 ( 1.007 -2.078 -6.805) 7.185 6.856 ( -3.038 -1.209 -10.608) 11.101 6.980 ( -1.888 -4.585 -11.886) 12.879 7.303 ( 1.539 6.352 -2.132) 6.875 7.390 ( -0.079 5.145 -7.197) 8.847 7.458 ( -3.855 6.327 2.425) 7.796 7.580 ( -3.345 4.389 -7.426) 9.252 7.979 ( 1.014 0.262 2.275) 2.505 8.075 ( 1.632 0.780 -6.568) 6.812 8.192 ( -1.341 0.209 0.842) 1.597 8.250 ( 0.646 0.103 -4.348) 4.397 9.050 ( 1.833 1.559 -1.262) 2.717 9.074 ( 3.255 1.244 -2.851) 4.502 9.139 ( -0.445 3.661 0.454) 3.716 9.221 ( 1.494 4.419 -6.653) 8.126 10.017 ( 0.718 0.431 4.805) 4.877 10.114 ( 2.936 -0.114 -3.571) 4.624 10.166 ( -1.957 -0.297 2.047) 2.848 10.211 ( -2.767 -0.751 -1.849) 3.412 10.563 ( 2.769 4.287 2.778) 5.811 10.608 ( 1.240 3.414 0.694) 3.698 10.650 ( -0.554 3.555 -2.216) 4.226 10.686 ( -2.285 3.336 -3.423) 5.298 11.045 ( -0.319 -1.560 4.451) 4.727 11.122 ( 0.730 -0.752 1.720) 2.014 11.134 ( -0.288 -2.004 -2.097) 2.914 11.189 ( 0.067 -0.698 -2.855) 2.940 13.136 ( -0.517 -0.915 4.074) 4.208 13.236 ( 0.790 0.703 -5.718) 5.815 13.411 ( -1.144 -0.559 5.513) 5.658 13.522 ( 0.082 0.566 -5.418) 5.449 15.051 ( -1.204 -0.856 1.277) 1.953 15.092 ( -1.133 -1.236 -2.697) 3.175 15.264 ( 0.488 -0.377 2.460) 2.536 15.322 ( 0.531 -1.158 -3.207) 3.451 15.637 ( 0.173 3.131 3.622) 4.791 15.682 ( 1.716 4.154 0.611) 4.536 15.718 ( -1.786 3.839 -0.938) 4.337 15.743 ( -0.480 5.366 -1.792) 5.678 16.602 ( 2.716 -3.229 5.470) 6.908 16.669 ( 4.130 -3.686 -0.496) 5.558 16.729 ( -3.037 -4.635 1.699) 5.796 16.754 ( -3.409 -4.397 -0.604) 5.596 24.849 ( 0.023 -0.694 1.936) 2.057 24.886 ( 0.472 -1.195 -1.583) 2.039 24.927 ( -0.475 0.569 1.262) 1.464 24.953 ( -0.136 0.007 -1.131) 1.139 26.037 ( 4.153 2.748 1.615) 5.235 26.067 ( 3.545 1.984 -0.960) 4.175 26.132 ( -3.752 3.430 0.329) 5.094 26.152 ( -2.680 2.589 -1.257) 3.933 26.371 ( 1.405 2.615 1.598) 3.371 26.420 ( 1.566 2.240 -3.057) 4.101 26.783 ( -0.327 4.186 1.175) 4.360 26.793 ( -0.060 3.790 0.358) 3.807 28.028 ( -0.198 -3.345 3.463) 4.819 28.127 ( 0.370 -5.091 -6.255) 8.074 28.499 ( -1.470 -0.203 6.505) 6.672 28.621 ( -1.377 -3.001 -5.380) 6.313 ======================= Grid point 185 (67/72) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 0.000 -6.250 5.584) 8.381 1.830 ( 0.000 -10.352 -5.765) 11.849 2.267 ( 0.000 -7.094 4.233) 8.261 2.305 ( 0.000 -6.570 -0.891) 6.630 2.563 ( 0.000 8.101 4.403) 9.221 2.617 ( 0.000 5.852 -0.699) 5.893 2.731 ( 0.000 5.494 7.486) 9.286 2.832 ( 0.000 2.364 -1.215) 2.658 2.993 ( 0.000 8.805 4.669) 9.966 3.070 ( 0.000 9.866 -1.311) 9.953 3.306 ( 0.000 4.174 4.616) 6.223 3.309 ( 0.000 9.545 1.057) 9.604 3.517 ( 0.000 -1.344 -6.837) 6.968 3.534 ( 0.000 3.036 -2.289) 3.803 3.686 ( 0.000 -4.705 8.855) 10.028 3.827 ( 0.000 -8.632 1.323) 8.733 3.896 ( 0.000 -0.206 -0.251) 0.325 3.907 ( 0.000 0.201 -4.482) 4.487 4.284 ( 0.000 -1.732 1.955) 2.612 4.332 ( 0.000 -1.005 -2.991) 3.155 4.453 ( 0.000 5.600 4.509) 7.190 4.506 ( 0.000 4.059 -1.176) 4.226 4.888 ( 0.000 -6.933 1.367) 7.067 4.955 ( 0.000 -9.324 -2.959) 9.783 5.254 ( 0.000 -0.399 12.596) 12.602 5.393 ( 0.000 -7.235 2.768) 7.747 5.432 ( 0.000 -5.006 2.719) 5.697 5.578 ( 0.000 -9.058 -9.870) 13.396 5.747 ( 0.000 3.204 1.545) 3.557 5.773 ( 0.000 3.065 4.114) 5.130 6.174 ( 0.000 1.512 7.431) 7.583 6.226 ( 0.000 2.979 5.288) 6.069 6.379 ( 0.000 -6.094 1.561) 6.291 6.471 ( 0.000 -4.010 -2.863) 4.927 6.589 ( 0.000 3.409 2.473) 4.211 6.630 ( 0.000 5.759 4.973) 7.609 6.775 ( 0.000 -0.872 3.828) 3.926 6.804 ( 0.000 -1.379 1.788) 2.258 6.936 ( 0.000 -1.392 -2.103) 2.521 6.972 ( 0.000 -2.866 -5.970) 6.622 7.434 ( 0.000 8.139 -8.002) 11.414 7.475 ( 0.000 2.779 -7.250) 7.764 7.716 ( 0.000 -2.491 1.799) 3.073 7.772 ( 0.000 2.900 -2.241) 3.665 7.978 ( 0.000 -0.251 -1.687) 1.705 7.989 ( 0.000 3.050 -0.418) 3.079 8.218 ( 0.000 0.025 -1.302) 1.303 8.242 ( 0.000 0.076 -3.471) 3.471 8.952 ( 0.000 0.369 1.251) 1.304 8.984 ( 0.000 -0.237 -2.115) 2.129 9.195 ( 0.000 1.942 -4.069) 4.509 9.198 ( 0.000 1.783 -4.262) 4.620 9.939 ( 0.000 -2.282 2.135) 3.125 9.967 ( 0.000 -3.526 -0.161) 3.529 10.282 ( 0.000 2.146 1.588) 2.670 10.309 ( 0.000 0.854 -0.755) 1.139 10.564 ( 0.000 3.004 0.535) 3.051 10.584 ( 0.000 2.354 -1.137) 2.615 10.783 ( 0.000 2.984 -1.636) 3.404 10.786 ( 0.000 2.726 -1.877) 3.310 11.038 ( 0.000 -1.087 2.797) 3.000 11.069 ( 0.000 -1.608 0.201) 1.621 11.134 ( 0.000 0.237 -0.610) 0.654 11.154 ( 0.000 -1.132 -2.779) 3.001 13.175 ( 0.000 0.499 2.323) 2.376 13.188 ( 0.000 -0.151 1.430) 1.438 13.480 ( 0.000 0.944 -1.411) 1.698 13.508 ( 0.000 -0.449 -3.869) 3.895 15.129 ( 0.000 0.113 0.200) 0.230 15.135 ( 0.000 -0.143 -0.329) 0.358 15.234 ( 0.000 -0.116 -0.567) 0.579 15.255 ( 0.000 -1.009 -2.549) 2.741 15.678 ( 0.000 1.878 1.313) 2.291 15.686 ( 0.000 1.577 0.386) 1.623 15.855 ( 0.000 4.153 0.404) 4.173 15.857 ( 0.000 4.335 0.174) 4.339 16.503 ( 0.000 -0.156 3.417) 3.421 16.544 ( 0.000 -0.422 -0.608) 0.740 16.696 ( 0.000 -5.695 2.446) 6.198 16.719 ( 0.000 -5.305 -0.007) 5.305 24.844 ( 0.000 -0.042 0.498) 0.500 24.858 ( 0.000 -0.603 -0.705) 0.927 24.949 ( 0.000 0.174 0.340) 0.382 24.955 ( 0.000 -0.170 -0.250) 0.302 25.944 ( 0.000 0.809 1.053) 1.327 25.967 ( 0.000 -0.432 -1.244) 1.317 26.261 ( 0.000 1.872 -0.126) 1.876 26.269 ( 0.000 1.630 -0.910) 1.867 26.377 ( 0.000 3.270 1.342) 3.535 26.406 ( 0.000 1.776 -1.520) 2.337 26.823 ( 0.000 -0.181 1.500) 1.511 26.825 ( 0.000 -0.326 1.209) 1.252 28.018 ( 0.000 0.627 -0.058) 0.629 28.057 ( 0.000 -1.445 -3.850) 4.112 28.569 ( 0.000 0.999 3.917) 4.042 28.634 ( 0.000 -2.256 -2.455) 3.334 ======================= Grid point 186 (68/72) ======================= q-point: ( 0.20 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 1.384 -6.203 5.686) 8.528 1.841 ( 1.770 -8.949 -6.526) 11.216 2.209 ( -8.952 -6.146 3.747) 11.487 2.289 ( -3.384 -3.650 -3.649) 6.171 2.479 ( -4.787 2.988 4.639) 7.305 2.584 ( -0.332 1.248 -4.225) 4.418 2.764 ( 1.187 6.760 3.934) 7.911 2.814 ( -6.408 6.370 -1.986) 9.251 2.952 ( 3.424 7.664 5.601) 10.091 3.056 ( 1.162 9.624 -1.117) 9.758 3.293 ( -0.461 9.029 5.819) 10.752 3.396 ( -1.916 3.228 -3.987) 5.476 3.469 ( 3.046 -0.208 5.312) 6.126 3.541 ( -1.272 2.201 -0.565) 2.604 3.724 ( 2.618 -4.805 -1.502) 5.675 3.772 ( -1.757 0.195 -2.870) 3.371 3.972 ( 4.654 -0.469 5.154) 6.960 4.044 ( 8.493 1.970 -0.966) 8.772 4.278 ( 0.389 -1.237 4.263) 4.456 4.352 ( 2.212 -1.832 -1.706) 3.341 4.459 ( 2.054 -1.777 3.268) 4.249 4.506 ( 0.350 2.638 -0.639) 2.737 4.816 ( -4.882 -7.054 5.920) 10.423 4.939 ( -3.398 -12.186 -2.920) 12.984 5.302 ( 4.608 0.032 9.145) 10.240 5.420 ( 2.421 -5.929 0.047) 6.405 5.459 ( 2.823 -2.795 3.226) 5.117 5.584 ( 0.754 -6.754 -8.413) 10.816 5.786 ( 4.347 2.287 3.942) 6.298 5.821 ( 4.229 2.619 3.753) 6.231 6.151 ( -2.564 2.575 7.507) 8.340 6.216 ( -1.651 1.882 2.739) 3.710 6.380 ( 0.575 -5.906 4.570) 7.490 6.458 ( -1.768 -3.553 -0.275) 3.978 6.564 ( -2.911 4.306 8.425) 9.899 6.612 ( -1.667 2.431 1.440) 3.281 6.738 ( -3.512 0.053 4.237) 5.504 6.788 ( -1.270 -1.720 -1.014) 2.366 6.907 ( -2.695 -0.756 -4.473) 5.276 6.943 ( -2.995 -3.712 -7.860) 9.194 7.425 ( -0.789 7.484 -6.754) 10.112 7.471 ( -0.139 3.141 -7.316) 7.963 7.658 ( -4.609 1.809 0.947) 5.041 7.721 ( -4.609 1.021 -4.686) 6.652 7.966 ( 1.356 2.274 3.217) 4.167 8.061 ( 3.248 0.485 -5.472) 6.382 8.202 ( -1.383 -0.815 -0.532) 1.691 8.233 ( -0.709 -0.519 -3.623) 3.728 8.998 ( 4.217 0.207 0.372) 4.238 9.019 ( 3.342 -0.054 -1.769) 3.782 9.190 ( 0.294 1.724 -1.568) 2.348 9.239 ( 2.957 2.154 -5.624) 6.709 9.960 ( 2.362 -1.833 3.017) 4.248 10.005 ( 3.842 -2.715 -0.996) 4.809 10.242 ( -3.791 1.457 2.096) 4.571 10.287 ( -2.791 1.049 -1.880) 3.525 10.581 ( 1.881 2.707 1.207) 3.510 10.610 ( 2.574 1.999 -1.307) 3.512 10.755 ( -2.430 2.723 -0.545) 3.690 10.782 ( -1.072 2.861 -2.810) 4.151 11.030 ( -0.582 -0.971 2.811) 3.031 11.076 ( 0.521 -1.759 -0.885) 2.037 11.128 ( -0.305 0.026 0.376) 0.485 11.165 ( 0.788 -0.756 -2.628) 2.846 13.150 ( -1.402 0.158 4.124) 4.358 13.220 ( 2.099 0.414 -1.594) 2.668 13.447 ( -2.610 0.293 1.007) 2.812 13.521 ( 0.671 0.020 -5.144) 5.188 15.084 ( -2.884 -0.083 0.891) 3.020 15.119 ( -2.333 -0.065 -2.512) 3.429 15.242 ( 1.216 -0.179 1.199) 1.717 15.283 ( 1.706 -0.760 -2.850) 3.407 15.680 ( 0.322 1.875 2.039) 2.789 15.702 ( 1.454 1.680 -0.094) 2.223 15.836 ( -1.622 4.027 0.983) 4.451 15.854 ( -0.593 4.425 -0.594) 4.504 16.519 ( 1.632 -0.512 3.731) 4.104 16.562 ( 1.930 -1.147 -0.500) 2.300 16.680 ( -1.650 -5.072 2.419) 5.856 16.706 ( -1.329 -4.940 -0.284) 5.124 24.842 ( -0.122 -0.056 0.717) 0.729 24.860 ( 0.199 -0.801 -0.891) 1.214 24.944 ( -0.415 0.273 0.549) 0.740 24.954 ( -0.166 -0.186 -0.378) 0.453 25.986 ( 4.258 1.104 1.034) 4.519 26.008 ( 4.054 -0.008 -1.089) 4.198 26.245 ( -1.827 2.181 -0.033) 2.845 26.252 ( -2.111 1.948 -0.749) 2.968 26.384 ( 1.081 2.394 1.481) 3.016 26.419 ( 1.419 1.333 -1.987) 2.782 26.820 ( -0.305 -0.293 1.506) 1.564 26.825 ( -0.162 -0.252 1.064) 1.106 28.010 ( -0.644 0.233 0.780) 1.038 28.065 ( 0.760 -0.984 -4.596) 4.761 28.545 ( -2.301 0.853 3.921) 4.626 28.612 ( -2.134 -2.112 -2.593) 3.966 ======================= Grid point 187 (69/72) ======================= q-point: ( 0.40 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 7.191 -5.261 5.224) 10.328 1.912 ( 3.997 -7.510 -3.987) 9.395 1.991 ( -9.800 -4.237 0.395) 10.684 2.129 ( -11.130 -3.953 -9.737) 15.308 2.480 ( 2.387 4.203 3.907) 6.215 2.601 ( 0.885 -0.470 -6.762) 6.836 2.685 ( -5.248 6.135 0.718) 8.105 2.765 ( -0.229 3.332 -5.979) 6.848 3.068 ( 6.915 8.332 8.648) 13.857 3.132 ( 2.804 7.275 8.623) 11.625 3.252 ( -0.506 9.206 -0.325) 9.226 3.323 ( -4.799 -2.130 -2.176) 5.684 3.487 ( 0.366 9.975 2.617) 10.319 3.589 ( 2.420 4.061 -3.151) 5.681 3.679 ( -4.093 2.310 2.103) 5.149 3.789 ( 0.905 -4.010 -4.872) 6.375 4.018 ( 1.852 -0.646 6.812) 7.089 4.159 ( 4.000 1.122 -3.950) 5.733 4.240 ( -4.432 2.911 7.083) 8.848 4.387 ( 0.315 3.595 -2.615) 4.456 4.521 ( 3.608 -6.328 10.798) 13.026 4.622 ( 11.031 -10.836 1.252) 15.513 4.744 ( -3.013 -10.411 5.813) 12.299 4.832 ( -7.608 -12.806 0.904) 14.923 5.384 ( 3.061 0.404 3.813) 4.907 5.462 ( 1.661 -3.874 -2.380) 4.840 5.511 ( 1.792 1.093 4.554) 5.014 5.606 ( 1.234 -2.512 -5.597) 6.257 5.868 ( 3.267 2.905 6.106) 7.510 5.919 ( 5.726 0.355 2.584) 6.292 6.087 ( -3.768 3.383 8.746) 10.106 6.157 ( -3.727 -0.773 1.680) 4.161 6.401 ( 0.637 -4.946 8.054) 9.473 6.424 ( 0.099 -1.233 3.574) 3.782 6.482 ( -4.906 0.806 10.068) 11.228 6.586 ( -1.139 -1.235 2.874) 3.329 6.677 ( -2.118 2.698 0.796) 3.521 6.780 ( 0.553 -1.575 -3.622) 3.988 6.851 ( -2.781 -0.478 -8.855) 9.294 6.890 ( -1.795 -4.142 -8.973) 10.045 7.417 ( 0.066 4.884 -4.282) 6.495 7.476 ( 0.498 3.240 -7.605) 8.281 7.584 ( -2.750 5.743 -0.971) 6.441 7.652 ( -2.171 2.895 -6.420) 7.370 7.996 ( 1.223 1.555 2.201) 2.959 8.092 ( 0.596 0.802 -6.754) 6.827 8.176 ( -1.080 -1.196 0.950) 1.870 8.226 ( -0.057 -2.367 -3.891) 4.554 9.062 ( 1.936 0.095 -0.952) 2.160 9.086 ( 2.918 -0.021 -2.945) 4.146 9.193 ( -0.145 1.912 2.248) 2.954 9.286 ( 1.582 2.275 -6.187) 6.779 10.020 ( 3.478 -0.084 4.704) 5.851 10.097 ( 5.748 -1.183 -1.813) 6.142 10.162 ( -3.945 -0.140 1.410) 4.192 10.208 ( -5.474 0.260 -2.777) 6.144 10.629 ( 3.135 2.624 1.880) 4.500 10.661 ( 1.984 1.751 -0.141) 2.651 10.702 ( -2.639 2.071 -0.528) 3.396 10.750 ( -1.942 2.877 -3.851) 5.185 11.022 ( -0.216 -0.798 2.896) 3.011 11.083 ( 0.190 -1.842 -2.814) 3.369 11.126 ( -0.015 0.014 2.264) 2.264 11.176 ( 0.337 -0.576 -2.544) 2.630 13.131 ( -0.561 0.140 5.249) 5.281 13.255 ( 1.400 1.004 -6.507) 6.731 13.402 ( -1.763 -0.319 5.741) 6.014 13.528 ( 0.152 0.125 -6.227) 6.230 15.043 ( -1.276 -0.121 0.835) 1.530 15.081 ( -1.291 -0.113 -2.900) 3.176 15.261 ( 0.587 -0.042 1.561) 1.668 15.304 ( 0.559 -0.687 -2.810) 2.946 15.687 ( 0.295 1.960 3.113) 3.690 15.732 ( 1.493 1.501 -1.206) 2.436 15.803 ( -1.592 4.120 2.018) 4.856 15.842 ( -0.473 4.490 -1.508) 4.760 16.556 ( 1.902 -1.449 4.508) 5.103 16.605 ( 2.203 -2.901 0.970) 3.770 16.644 ( -1.723 -3.682 0.906) 4.165 16.673 ( -2.005 -3.779 -0.833) 4.358 24.841 ( -0.049 -0.101 0.996) 1.002 24.863 ( 0.119 -1.139 -1.140) 1.616 24.937 ( -0.245 0.474 0.815) 0.974 24.951 ( -0.127 -0.202 -0.496) 0.550 26.079 ( 5.013 1.684 0.992) 5.381 26.096 ( 5.042 1.072 -0.507) 5.180 26.187 ( -4.526 2.204 -0.097) 5.035 26.196 ( -3.355 1.856 -0.673) 3.893 26.411 ( 1.234 1.499 1.467) 2.434 26.450 ( 1.382 0.861 -2.355) 2.863 26.811 ( -0.469 -0.396 1.404) 1.533 26.818 ( -0.405 -0.419 0.856) 1.035 28.001 ( -0.218 -0.028 1.943) 1.956 28.080 ( 0.573 -0.554 -5.631) 5.687 28.503 ( -1.605 0.558 4.052) 4.394 28.574 ( -1.394 -1.854 -2.896) 3.711 ======================= Grid point 190 (70/72) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 0.000 -4.122 0.151) 4.125 1.676 ( 0.000 4.122 0.151) 4.125 2.199 ( 0.000 -1.474 -1.919) 2.420 2.199 ( 0.000 1.474 -1.919) 2.420 2.671 ( 0.000 -1.314 1.413) 1.930 2.671 ( 0.000 1.314 1.413) 1.930 2.829 ( 0.000 -2.445 4.448) 5.076 2.829 ( 0.000 2.445 4.448) 5.076 3.138 ( 0.000 -4.409 5.783) 7.272 3.138 ( 0.000 4.409 5.783) 7.272 3.366 ( 0.000 -2.344 5.615) 6.085 3.366 ( 0.000 2.344 5.615) 6.085 3.520 ( 0.000 -0.698 -6.332) 6.370 3.520 ( 0.000 0.698 -6.332) 6.370 3.685 ( 0.000 -2.323 6.398) 6.807 3.685 ( 0.000 2.323 6.398) 6.807 3.913 ( 0.000 -0.309 -8.846) 8.851 3.913 ( 0.000 0.309 -8.846) 8.851 4.310 ( 0.000 -2.416 1.593) 2.894 4.310 ( 0.000 2.416 1.593) 2.894 4.532 ( 0.000 -1.253 4.060) 4.249 4.532 ( 0.000 1.253 4.060) 4.249 4.817 ( 0.000 -1.572 -1.237) 2.000 4.817 ( 0.000 1.572 -1.237) 2.000 5.282 ( 0.000 -3.193 3.489) 4.730 5.282 ( 0.000 3.194 3.489) 4.730 5.440 ( 0.000 -5.090 -2.924) 5.870 5.440 ( 0.000 5.090 -2.924) 5.870 5.799 ( 0.000 -1.015 2.498) 2.696 5.799 ( 0.000 1.015 2.498) 2.696 6.220 ( 0.000 -3.292 5.019) 6.003 6.220 ( 0.000 3.292 5.019) 6.003 6.361 ( 0.000 -4.590 1.102) 4.720 6.361 ( 0.000 4.590 1.102) 4.720 6.668 ( 0.000 -2.341 -0.655) 2.431 6.668 ( 0.000 2.341 -0.655) 2.431 6.791 ( 0.000 -0.176 4.228) 4.231 6.791 ( 0.000 0.176 4.228) 4.231 6.922 ( 0.000 -1.301 2.164) 2.525 6.922 ( 0.000 1.301 2.164) 2.525 7.525 ( 0.000 -0.689 -7.549) 7.581 7.525 ( 0.000 0.689 -7.549) 7.581 7.715 ( 0.000 -4.474 -5.177) 6.843 7.715 ( 0.000 4.474 -5.177) 6.843 8.015 ( 0.000 -1.154 1.682) 2.039 8.015 ( 0.000 1.154 1.682) 2.039 8.226 ( 0.000 -0.921 -1.905) 2.116 8.226 ( 0.000 0.921 -1.905) 2.116 8.967 ( 0.000 -1.120 -0.518) 1.234 8.967 ( 0.000 1.120 -0.518) 1.234 9.213 ( 0.000 -0.012 -4.002) 4.002 9.213 ( 0.000 0.012 -4.002) 4.002 9.924 ( 0.000 -0.649 0.991) 1.184 9.924 ( 0.000 0.649 0.991) 1.184 10.311 ( 0.000 -0.581 0.411) 0.712 10.311 ( 0.000 0.581 0.411) 0.712 10.600 ( 0.000 -0.552 -0.210) 0.591 10.600 ( 0.000 0.552 -0.210) 0.591 10.814 ( 0.000 0.000 -1.896) 1.896 10.814 ( 0.000 0.000 -1.896) 1.896 11.038 ( 0.000 -1.065 0.988) 1.452 11.038 ( 0.000 1.065 0.988) 1.452 11.141 ( 0.000 -0.309 -1.446) 1.479 11.141 ( 0.000 0.309 -1.446) 1.479 13.184 ( 0.000 -0.106 2.317) 2.319 13.184 ( 0.000 0.106 2.317) 2.319 13.496 ( 0.000 -0.480 -3.117) 3.154 13.496 ( 0.000 0.480 -3.117) 3.154 15.132 ( 0.000 -0.038 -0.145) 0.150 15.132 ( 0.000 0.038 -0.145) 0.150 15.239 ( 0.000 -0.390 -1.687) 1.732 15.239 ( 0.000 0.390 -1.687) 1.732 15.699 ( 0.000 -0.176 0.815) 0.834 15.699 ( 0.000 0.176 0.815) 0.834 15.900 ( 0.000 -0.063 0.474) 0.478 15.900 ( 0.000 0.063 0.474) 0.478 16.527 ( 0.000 -1.938 2.046) 2.818 16.527 ( 0.000 1.938 2.046) 2.818 16.645 ( 0.000 -1.395 0.533) 1.493 16.645 ( 0.000 1.395 0.533) 1.493 24.848 ( 0.000 -0.396 -0.291) 0.491 24.848 ( 0.000 0.396 -0.291) 0.491 24.952 ( 0.000 -0.172 0.143) 0.224 24.952 ( 0.000 0.172 0.143) 0.224 25.957 ( 0.000 -0.620 -0.083) 0.626 25.957 ( 0.000 0.620 -0.083) 0.626 26.282 ( 0.000 -0.272 -0.526) 0.593 26.282 ( 0.000 0.272 -0.526) 0.593 26.418 ( 0.000 -0.742 0.028) 0.743 26.418 ( 0.000 0.742 0.028) 0.743 26.815 ( 0.000 -0.026 1.394) 1.395 26.815 ( 0.000 0.026 1.394) 1.395 28.038 ( 0.000 -0.873 -1.985) 2.168 28.038 ( 0.000 0.873 -1.985) 2.168 28.596 ( 0.000 -1.750 0.681) 1.878 28.596 ( 0.000 1.750 0.681) 1.878 ======================= Grid point 192 (71/72) ======================= q-point: ( 0.20 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 0.922 -0.000 2.950) 3.091 1.718 ( 2.767 0.000 -3.003) 4.084 2.140 ( -6.924 -0.000 0.988) 6.994 2.212 ( -3.029 0.000 -6.001) 6.722 2.554 ( -4.465 0.000 0.972) 4.570 2.589 ( -3.646 -0.000 -2.650) 4.507 2.832 ( -1.173 0.000 3.918) 4.090 2.872 ( -4.382 0.000 -0.902) 4.474 3.095 ( 1.736 -0.000 8.278) 8.458 3.123 ( 1.486 0.000 8.811) 8.936 3.384 ( -3.208 0.000 0.939) 3.343 3.443 ( -5.321 0.000 -1.376) 5.496 3.447 ( 6.105 -0.000 4.018) 7.308 3.542 ( 4.566 0.000 -6.344) 7.817 3.648 ( 1.867 0.000 5.379) 5.694 3.786 ( 2.211 0.000 -4.877) 5.354 3.975 ( 11.795 0.000 4.469) 12.613 4.139 ( 10.709 0.000 -7.216) 12.913 4.255 ( -1.215 -0.000 4.441) 4.604 4.288 ( -1.880 0.000 0.500) 1.945 4.463 ( -5.246 0.000 5.839) 7.849 4.543 ( -1.085 0.000 1.225) 1.636 4.732 ( -6.552 -0.000 1.287) 6.677 4.789 ( -4.097 0.000 0.354) 4.112 5.315 ( 4.009 -0.000 2.454) 4.700 5.334 ( 4.284 0.000 1.797) 4.646 5.481 ( 4.990 -0.000 -3.019) 5.832 5.484 ( 3.277 0.000 -2.117) 3.902 5.824 ( 3.956 -0.000 3.568) 5.327 5.845 ( 3.078 0.000 3.186) 4.430 6.202 ( -1.392 0.000 4.565) 4.773 6.215 ( -2.437 -0.000 3.790) 4.506 6.328 ( -1.031 -0.000 4.141) 4.268 6.379 ( 0.342 0.000 0.782) 0.854 6.624 ( -5.037 0.000 3.824) 6.324 6.636 ( -3.293 -0.000 1.937) 3.820 6.760 ( -1.446 0.000 1.884) 2.375 6.785 ( -1.152 0.000 0.924) 1.477 6.874 ( -3.587 0.000 0.292) 3.599 6.904 ( -2.761 0.000 -0.049) 2.761 7.511 ( -0.591 0.000 -6.199) 6.227 7.515 ( -2.301 0.000 -8.573) 8.877 7.660 ( -2.143 -0.000 -1.677) 2.721 7.710 ( -1.775 0.000 -6.646) 6.879 8.015 ( 0.198 0.000 1.642) 1.654 8.054 ( 2.756 -0.000 -1.391) 3.087 8.197 ( -1.466 0.000 -1.072) 1.816 8.219 ( -1.723 -0.000 -3.358) 3.774 9.007 ( 3.429 0.000 -0.846) 3.532 9.008 ( 4.128 -0.000 -0.558) 4.165 9.206 ( 0.323 0.000 -1.147) 1.191 9.259 ( 3.095 0.000 -5.495) 6.307 9.942 ( 2.842 0.000 2.613) 3.861 9.977 ( 4.583 0.000 -0.586) 4.620 10.257 ( -4.396 0.000 1.870) 4.777 10.297 ( -2.849 -0.000 -1.680) 3.308 10.610 ( 1.673 0.000 0.712) 1.818 10.627 ( 2.268 -0.000 -0.839) 2.418 10.782 ( -2.561 0.000 -0.456) 2.601 10.812 ( -1.130 0.000 -3.080) 3.281 11.022 ( -0.679 0.000 1.978) 2.092 11.055 ( 0.767 -0.000 -0.767) 1.085 11.130 ( -0.346 0.000 0.187) 0.394 11.158 ( 0.882 0.000 -2.170) 2.343 13.153 ( -1.423 0.000 4.531) 4.750 13.224 ( 2.365 0.000 -1.125) 2.619 13.451 ( -2.935 0.000 0.231) 2.944 13.521 ( 0.799 0.000 -5.307) 5.366 15.084 ( -2.915 0.000 0.810) 3.025 15.119 ( -2.340 0.000 -2.664) 3.546 15.241 ( 1.279 0.000 0.801) 1.510 15.275 ( 1.793 -0.000 -2.626) 3.180 15.699 ( 0.345 0.000 1.832) 1.864 15.718 ( 1.461 0.000 0.001) 1.461 15.878 ( -1.691 0.000 1.404) 2.199 15.900 ( -0.493 0.000 -0.597) 0.774 16.532 ( 0.727 -0.000 2.637) 2.736 16.540 ( 1.218 0.000 1.969) 2.315 16.634 ( -0.982 -0.000 0.559) 1.130 16.641 ( -0.510 0.000 0.036) 0.511 24.846 ( -0.083 0.000 -0.157) 0.177 24.848 ( -0.051 -0.000 -0.323) 0.327 24.948 ( -0.265 0.000 0.267) 0.376 24.950 ( -0.220 -0.000 0.048) 0.225 26.002 ( 4.458 0.000 0.011) 4.458 26.003 ( 4.596 -0.000 -0.057) 4.597 26.268 ( -1.698 0.000 -0.108) 1.701 26.271 ( -1.741 -0.000 -0.636) 1.853 26.411 ( 0.148 0.000 0.909) 0.921 26.431 ( 1.078 0.000 -1.218) 1.626 26.812 ( -0.287 0.000 1.490) 1.518 26.816 ( -0.183 0.000 1.140) 1.155 28.016 ( -0.986 0.000 0.116) 0.993 28.059 ( 1.169 0.000 -3.997) 4.165 28.561 ( -2.836 0.000 1.791) 3.355 28.585 ( -1.584 0.000 -0.540) 1.674 ======================= Grid point 194 (72/72) ======================= q-point: ( 0.40 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 8.102 -0.000 3.081) 8.668 1.792 ( 4.769 0.000 -2.551) 5.409 1.939 ( -12.836 0.000 1.988) 12.989 2.068 ( -8.565 0.000 -9.390) 12.709 2.577 ( 0.779 0.000 -3.203) 3.296 2.580 ( 2.976 -0.000 -3.753) 4.790 2.768 ( -4.034 0.000 -3.056) 5.061 2.777 ( -1.697 -0.000 -3.322) 3.731 3.140 ( -0.325 0.000 10.592) 10.597 3.211 ( 5.890 0.000 10.186) 11.766 3.268 ( -6.529 -0.000 2.301) 6.922 3.402 ( 4.262 0.000 -1.649) 4.570 3.565 ( 4.831 0.000 6.035) 7.731 3.652 ( -2.657 -0.000 2.589) 3.710 3.678 ( 5.533 0.000 -2.721) 6.166 3.759 ( -4.438 0.000 -7.583) 8.786 4.078 ( 2.339 0.000 1.607) 2.838 4.174 ( -1.626 0.000 -7.506) 7.680 4.280 ( -2.868 0.000 10.646) 11.025 4.391 ( 8.241 0.000 4.926) 9.601 4.462 ( 8.809 0.000 4.719) 9.994 4.500 ( -2.519 -0.000 1.051) 2.729 4.615 ( -5.455 -0.000 2.484) 5.994 4.679 ( -7.500 0.000 2.572) 7.929 5.396 ( 3.292 -0.000 -0.463) 3.324 5.409 ( 2.829 0.000 0.100) 2.831 5.542 ( 2.413 -0.000 2.128) 3.217 5.576 ( 3.433 0.000 -2.852) 4.463 5.915 ( 4.470 -0.000 4.554) 6.381 5.919 ( 5.164 0.000 3.676) 6.339 6.130 ( -5.320 -0.000 4.788) 7.157 6.145 ( -4.480 0.000 5.005) 6.717 6.323 ( -0.050 0.000 4.206) 4.206 6.394 ( 1.633 0.000 -0.294) 1.659 6.509 ( -5.624 0.000 9.464) 11.009 6.570 ( -2.749 0.000 2.971) 4.048 6.759 ( 1.315 -0.000 -2.279) 2.631 6.764 ( -0.809 0.000 1.173) 1.425 6.808 ( -3.260 0.000 -2.136) 3.898 6.851 ( -2.031 0.000 -3.733) 4.249 7.469 ( -1.665 -0.000 -5.463) 5.711 7.505 ( -0.133 0.000 -6.121) 6.122 7.642 ( -0.382 0.000 -3.077) 3.100 7.682 ( -0.819 0.000 -6.544) 6.595 8.021 ( 0.401 0.000 1.240) 1.303 8.095 ( 1.409 0.000 -5.365) 5.547 8.177 ( -0.695 0.000 -1.421) 1.582 8.182 ( -1.601 -0.000 -2.235) 2.750 9.063 ( 1.889 0.000 -0.983) 2.130 9.083 ( 2.830 0.000 -2.882) 4.039 9.211 ( 0.066 0.000 2.873) 2.874 9.307 ( 1.588 0.000 -5.892) 6.102 10.018 ( 4.716 0.000 4.394) 6.446 10.084 ( 6.578 0.000 -1.436) 6.733 10.161 ( -5.231 0.000 1.515) 5.446 10.211 ( -6.041 -0.000 -3.049) 6.766 10.658 ( 3.359 0.000 1.176) 3.559 10.674 ( 2.230 0.000 -0.577) 2.304 10.724 ( -3.566 0.000 0.539) 3.607 10.780 ( -1.813 0.000 -4.125) 4.506 11.014 ( -0.183 0.000 2.422) 2.429 11.065 ( 0.324 0.000 -2.482) 2.503 11.127 ( -0.058 0.000 1.891) 1.892 11.170 ( 0.359 0.000 -2.370) 2.397 13.134 ( -0.553 0.000 5.691) 5.718 13.266 ( 1.739 0.000 -6.570) 6.797 13.399 ( -2.098 0.000 5.574) 5.955 13.529 ( 0.167 0.000 -6.479) 6.482 15.043 ( -1.277 0.000 0.772) 1.492 15.081 ( -1.293 0.000 -3.061) 3.323 15.261 ( 0.638 0.000 1.168) 1.330 15.297 ( 0.587 -0.000 -2.572) 2.638 15.706 ( 0.315 0.000 2.841) 2.858 15.746 ( 1.250 0.000 -1.002) 1.602 15.846 ( -1.380 0.000 2.459) 2.820 15.889 ( -0.441 0.000 -1.560) 1.621 16.548 ( 0.695 0.000 3.621) 3.687 16.568 ( 1.522 0.000 2.901) 3.276 16.611 ( -1.386 -0.000 -0.322) 1.423 16.630 ( -0.525 0.000 -0.931) 1.069 24.845 ( -0.021 0.000 -0.090) 0.093 24.847 ( -0.052 -0.000 -0.227) 0.233 24.944 ( -0.129 0.000 0.269) 0.298 24.946 ( -0.167 -0.000 0.083) 0.186 26.097 ( 4.965 0.000 0.552) 4.995 26.106 ( 6.051 -0.000 -0.146) 6.053 26.209 ( -4.778 0.000 -0.183) 4.781 26.215 ( -3.555 0.000 -0.463) 3.585 26.426 ( 0.937 0.000 1.240) 1.554 26.457 ( 1.241 0.000 -1.902) 2.271 26.803 ( -0.436 0.000 1.261) 1.335 26.807 ( -0.541 0.000 0.996) 1.133 28.005 ( -0.292 0.000 1.668) 1.693 28.079 ( 0.716 0.000 -5.446) 5.493 28.512 ( -1.843 0.000 2.696) 3.266 28.555 ( -1.167 0.000 -1.553) 1.942 =================== 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 3/33600 10.0 287.255 233.551 346.277 0.000 0.000 0.000 3/33600 20.0 43.389 39.856 70.475 0.000 0.000 0.000 3/33600 30.0 16.285 15.442 28.263 0.000 0.000 0.000 3/33600 40.0 9.301 8.976 16.526 0.000 0.000 0.000 3/33600 50.0 6.386 6.245 11.472 0.000 0.000 0.000 3/33600 60.0 4.842 4.787 8.758 0.000 0.000 0.000 3/33600 70.0 3.898 3.889 7.090 0.000 0.000 0.000 3/33600 80.0 3.263 3.281 5.966 0.000 0.000 0.000 3/33600 90.0 2.807 2.841 5.157 0.000 0.000 0.000 3/33600 100.0 2.463 2.508 4.546 0.000 0.000 0.000 3/33600 110.0 2.196 2.247 4.067 0.000 0.000 0.000 3/33600 120.0 1.981 2.036 3.682 0.000 0.000 0.000 3/33600 130.0 1.805 1.862 3.365 0.000 0.000 0.000 3/33600 140.0 1.658 1.716 3.099 0.000 0.000 0.000 3/33600 150.0 1.534 1.592 2.873 0.000 0.000 0.000 3/33600 160.0 1.427 1.485 2.678 0.000 0.000 0.000 3/33600 170.0 1.334 1.392 2.509 0.000 0.000 0.000 3/33600 180.0 1.253 1.310 2.361 0.000 0.000 0.000 3/33600 190.0 1.181 1.237 2.229 0.000 0.000 0.000 3/33600 200.0 1.118 1.173 2.112 0.000 0.000 0.000 3/33600 210.0 1.060 1.115 2.006 0.000 0.000 0.000 3/33600 220.0 1.009 1.062 1.912 0.000 0.000 0.000 3/33600 230.0 0.963 1.015 1.825 0.000 0.000 0.000 3/33600 240.0 0.920 0.972 1.747 0.000 0.000 0.000 3/33600 250.0 0.881 0.932 1.675 0.000 0.000 0.000 3/33600 260.0 0.846 0.896 1.609 0.000 0.000 0.000 3/33600 270.0 0.813 0.863 1.549 0.000 0.000 0.000 3/33600 280.0 0.783 0.832 1.492 0.000 0.000 0.000 3/33600 290.0 0.755 0.803 1.440 0.000 0.000 0.000 3/33600 300.0 0.729 0.776 1.392 0.000 0.000 0.000 3/33600 310.0 0.705 0.751 1.346 0.000 0.000 0.000 3/33600 320.0 0.682 0.728 1.304 0.000 0.000 0.000 3/33600 330.0 0.661 0.706 1.264 0.000 0.000 0.000 3/33600 340.0 0.641 0.686 1.227 0.000 0.000 0.000 3/33600 350.0 0.622 0.666 1.192 0.000 0.000 0.000 3/33600 360.0 0.605 0.648 1.159 0.000 0.000 0.000 3/33600 370.0 0.588 0.631 1.127 0.000 0.000 0.000 3/33600 380.0 0.572 0.614 1.098 0.000 0.000 0.000 3/33600 390.0 0.558 0.599 1.070 0.000 0.000 0.000 3/33600 400.0 0.543 0.584 1.043 0.000 0.000 0.000 3/33600 410.0 0.530 0.570 1.018 0.000 0.000 0.000 3/33600 420.0 0.517 0.557 0.994 0.000 0.000 0.000 3/33600 430.0 0.505 0.544 0.971 0.000 0.000 0.000 3/33600 440.0 0.493 0.532 0.949 0.000 0.000 0.000 3/33600 450.0 0.482 0.521 0.928 0.000 0.000 0.000 3/33600 460.0 0.472 0.510 0.908 0.000 0.000 0.000 3/33600 470.0 0.462 0.499 0.889 0.000 0.000 0.000 3/33600 480.0 0.452 0.489 0.871 0.000 0.000 0.000 3/33600 490.0 0.443 0.479 0.853 0.000 0.000 0.000 3/33600 500.0 0.434 0.470 0.836 0.000 0.000 0.000 3/33600 510.0 0.425 0.461 0.820 0.000 0.000 0.000 3/33600 520.0 0.417 0.452 0.804 0.000 0.000 0.000 3/33600 530.0 0.409 0.444 0.789 0.000 0.000 0.000 3/33600 540.0 0.402 0.436 0.775 0.000 0.000 0.000 3/33600 550.0 0.394 0.428 0.761 0.000 0.000 0.000 3/33600 560.0 0.387 0.421 0.747 0.000 0.000 0.000 3/33600 570.0 0.380 0.413 0.734 0.000 0.000 0.000 3/33600 580.0 0.374 0.406 0.722 0.000 0.000 0.000 3/33600 590.0 0.367 0.400 0.710 0.000 0.000 0.000 3/33600 600.0 0.361 0.393 0.698 0.000 0.000 0.000 3/33600 610.0 0.355 0.387 0.687 0.000 0.000 0.000 3/33600 620.0 0.350 0.381 0.676 0.000 0.000 0.000 3/33600 630.0 0.344 0.375 0.665 0.000 0.000 0.000 3/33600 640.0 0.339 0.369 0.655 0.000 0.000 0.000 3/33600 650.0 0.333 0.363 0.645 0.000 0.000 0.000 3/33600 660.0 0.328 0.358 0.635 0.000 0.000 0.000 3/33600 670.0 0.323 0.353 0.626 0.000 0.000 0.000 3/33600 680.0 0.319 0.348 0.617 0.000 0.000 0.000 3/33600 690.0 0.314 0.343 0.608 0.000 0.000 0.000 3/33600 700.0 0.310 0.338 0.599 0.000 0.000 0.000 3/33600 710.0 0.305 0.333 0.591 0.000 0.000 0.000 3/33600 720.0 0.301 0.329 0.583 0.000 0.000 0.000 3/33600 730.0 0.297 0.324 0.575 0.000 0.000 0.000 3/33600 740.0 0.293 0.320 0.567 0.000 0.000 0.000 3/33600 750.0 0.289 0.316 0.560 0.000 0.000 0.000 3/33600 760.0 0.285 0.312 0.552 0.000 0.000 0.000 3/33600 770.0 0.281 0.308 0.545 0.000 0.000 0.000 3/33600 780.0 0.278 0.304 0.538 0.000 0.000 0.000 3/33600 790.0 0.274 0.300 0.532 0.000 0.000 0.000 3/33600 800.0 0.271 0.297 0.525 0.000 0.000 0.000 3/33600 810.0 0.268 0.293 0.519 0.000 0.000 0.000 3/33600 820.0 0.264 0.289 0.512 0.000 0.000 0.000 3/33600 830.0 0.261 0.286 0.506 0.000 0.000 0.000 3/33600 840.0 0.258 0.283 0.500 0.000 0.000 0.000 3/33600 850.0 0.255 0.279 0.494 0.000 0.000 0.000 3/33600 860.0 0.252 0.276 0.489 0.000 0.000 0.000 3/33600 870.0 0.249 0.273 0.483 0.000 0.000 0.000 3/33600 880.0 0.246 0.270 0.478 0.000 0.000 0.000 3/33600 890.0 0.244 0.267 0.472 0.000 0.000 0.000 3/33600 900.0 0.241 0.264 0.467 0.000 0.000 0.000 3/33600 910.0 0.238 0.261 0.462 0.000 0.000 0.000 3/33600 920.0 0.236 0.258 0.457 0.000 0.000 0.000 3/33600 930.0 0.233 0.256 0.452 0.000 0.000 0.000 3/33600 940.0 0.231 0.253 0.447 0.000 0.000 0.000 3/33600 950.0 0.228 0.250 0.443 0.000 0.000 0.000 3/33600 960.0 0.226 0.248 0.438 0.000 0.000 0.000 3/33600 970.0 0.223 0.245 0.434 0.000 0.000 0.000 3/33600 980.0 0.221 0.243 0.429 0.000 0.000 0.000 3/33600 990.0 0.219 0.240 0.425 0.000 0.000 0.000 3/33600 1000.0 0.217 0.238 0.421 0.000 0.000 0.000 3/33600 Thermal conductivity related properties were written into "kappa-m5107.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:47:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|