----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:47:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.561214150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.523402880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.764994050000000 Atomic positions (fractional): *1 Na 0.94375924580853 0.25000000000000 0.20431568970487 22.990 2 Na 0.55624075419147 0.75000000000000 0.70431568970487 22.990 3 Na 0.44375924580853 0.25000000000000 0.29568431029513 22.990 4 Na 0.05624075419147 0.75000000000000 0.79568431029513 22.990 *5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 *9 S 0.46013402024930 0.63438242509556 0.11353369731174 32.065 10 S 0.03986597975070 0.36561757490444 0.61353369731174 32.065 11 S 0.96013402024930 0.86561757490444 0.38646630268826 32.065 12 S 0.53986597975070 0.13438242509556 0.88646630268826 32.065 13 S 0.53986597975070 0.36561757490444 0.88646630268826 32.065 14 S 0.96013402024930 0.63438242509556 0.38646630268826 32.065 15 S 0.03986597975070 0.13438242509556 0.61353369731174 32.065 16 S 0.46013402024930 0.86561757490444 0.11353369731174 32.065 *17 S 0.35592443990389 0.75000000000000 0.27424898205337 32.065 18 S 0.14407556009611 0.25000000000000 0.77424898205337 32.065 19 S 0.85592443990389 0.75000000000000 0.22575101794663 32.065 20 S 0.64407556009611 0.25000000000000 0.72575101794663 32.065 *21 S 0.29884744627071 0.89792474494620 0.83682821160501 32.065 22 S 0.20115255372929 0.10207525505380 0.33682821160501 32.065 23 S 0.79884744627071 0.60207525505380 0.66317178839499 32.065 24 S 0.70115255372929 0.39792474494620 0.16317178839499 32.065 25 S 0.70115255372929 0.10207525505380 0.16317178839499 32.065 26 S 0.79884744627071 0.89792474494620 0.66317178839499 32.065 27 S 0.20115255372929 0.39792474494620 0.33682821160501 32.065 28 S 0.29884744627071 0.60207525505380 0.83682821160501 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.561214150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.523402880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.764994050000000 Atomic positions (fractional): *1 Na 0.94375924580853 0.25000000000000 0.20431568970487 22.990 > 1 2 Na 0.55624075419147 0.75000000000000 0.70431568970487 22.990 > 2 3 Na 0.44375924580853 0.25000000000000 0.29568431029513 22.990 > 3 4 Na 0.05624075419147 0.75000000000000 0.79568431029513 22.990 > 4 *5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 5 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 6 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 8 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 8 *9 S 0.46013402024930 0.63438242509556 0.11353369731174 32.065 > 9 10 S 0.03986597975070 0.36561757490444 0.61353369731174 32.065 > 10 11 S 0.96013402024930 0.86561757490444 0.38646630268826 32.065 > 11 12 S 0.53986597975070 0.13438242509556 0.88646630268826 32.065 > 12 13 S 0.53986597975070 0.36561757490444 0.88646630268826 32.065 > 13 14 S 0.96013402024930 0.63438242509556 0.38646630268826 32.065 > 14 15 S 0.03986597975070 0.13438242509556 0.61353369731174 32.065 > 15 16 S 0.46013402024930 0.86561757490444 0.11353369731174 32.065 > 16 *17 S 0.35592443990389 0.75000000000000 0.27424898205337 32.065 > 17 18 S 0.14407556009611 0.25000000000000 0.77424898205337 32.065 > 18 19 S 0.85592443990389 0.75000000000000 0.22575101794663 32.065 > 19 20 S 0.64407556009611 0.25000000000000 0.72575101794663 32.065 > 20 *21 S 0.29884744627071 0.89792474494620 0.83682821160501 32.065 > 21 22 S 0.20115255372929 0.10207525505380 0.33682821160501 32.065 > 22 23 S 0.79884744627071 0.60207525505380 0.66317178839499 32.065 > 23 24 S 0.70115255372929 0.39792474494620 0.16317178839499 32.065 > 24 25 S 0.70115255372929 0.10207525505380 0.16317178839499 32.065 > 25 26 S 0.79884744627071 0.89792474494620 0.66317178839499 32.065 > 26 27 S 0.20115255372929 0.39792474494620 0.33682821160501 32.065 > 27 28 S 0.29884744627071 0.60207525505380 0.83682821160501 32.065 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.122428299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.523402880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.529988100000001 Atomic positions (fractional): *1 Na 0.47187962290427 0.25000000000000 0.10215784485243 22.990 > 1 2 Na 0.97187962290427 0.25000000000000 0.10215784485243 22.990 > 1 3 Na 0.47187962290427 0.25000000000000 0.60215784485243 22.990 > 1 4 Na 0.97187962290427 0.25000000000000 0.60215784485243 22.990 > 1 5 Na 0.27812037709573 0.75000000000000 0.35215784485243 22.990 > 2 6 Na 0.77812037709573 0.75000000000000 0.35215784485243 22.990 > 2 7 Na 0.27812037709573 0.75000000000000 0.85215784485243 22.990 > 2 8 Na 0.77812037709573 0.75000000000000 0.85215784485243 22.990 > 2 9 Na 0.22187962290427 0.25000000000000 0.14784215514757 22.990 > 3 10 Na 0.72187962290427 0.25000000000000 0.14784215514757 22.990 > 3 11 Na 0.22187962290427 0.25000000000000 0.64784215514757 22.990 > 3 12 Na 0.72187962290427 0.25000000000000 0.64784215514757 22.990 > 3 13 Na 0.02812037709573 0.75000000000000 0.39784215514757 22.990 > 4 14 Na 0.52812037709573 0.75000000000000 0.39784215514757 22.990 > 4 15 Na 0.02812037709573 0.75000000000000 0.89784215514757 22.990 > 4 16 Na 0.52812037709573 0.75000000000000 0.89784215514757 22.990 > 4 *17 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 5 18 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 5 19 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 5 20 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 5 21 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 6 22 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 6 23 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 6 24 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 6 25 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 7 26 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 7 27 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 7 28 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 7 29 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 8 30 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 8 31 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 8 32 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 8 *33 S 0.23006701012465 0.63438242509556 0.05676684865587 32.065 > 9 34 S 0.73006701012465 0.63438242509556 0.05676684865587 32.065 > 9 35 S 0.23006701012465 0.63438242509556 0.55676684865587 32.065 > 9 36 S 0.73006701012465 0.63438242509556 0.55676684865587 32.065 > 9 37 S 0.01993298987535 0.36561757490444 0.30676684865587 32.065 > 10 38 S 0.51993298987535 0.36561757490444 0.30676684865587 32.065 > 10 39 S 0.01993298987535 0.36561757490444 0.80676684865587 32.065 > 10 40 S 0.51993298987535 0.36561757490444 0.80676684865587 32.065 > 10 41 S 0.48006701012465 0.86561757490444 0.19323315134413 32.065 > 11 42 S 0.98006701012465 0.86561757490444 0.19323315134413 32.065 > 11 43 S 0.48006701012465 0.86561757490444 0.69323315134413 32.065 > 11 44 S 0.98006701012465 0.86561757490444 0.69323315134413 32.065 > 11 45 S 0.26993298987535 0.13438242509556 0.44323315134413 32.065 > 12 46 S 0.76993298987535 0.13438242509556 0.44323315134413 32.065 > 12 47 S 0.26993298987535 0.13438242509556 0.94323315134413 32.065 > 12 48 S 0.76993298987535 0.13438242509556 0.94323315134413 32.065 > 12 49 S 0.26993298987535 0.36561757490444 0.44323315134413 32.065 > 13 50 S 0.76993298987535 0.36561757490444 0.44323315134413 32.065 > 13 51 S 0.26993298987535 0.36561757490444 0.94323315134413 32.065 > 13 52 S 0.76993298987535 0.36561757490444 0.94323315134413 32.065 > 13 53 S 0.48006701012465 0.63438242509556 0.19323315134413 32.065 > 14 54 S 0.98006701012465 0.63438242509556 0.19323315134413 32.065 > 14 55 S 0.48006701012465 0.63438242509556 0.69323315134413 32.065 > 14 56 S 0.98006701012465 0.63438242509556 0.69323315134413 32.065 > 14 57 S 0.01993298987535 0.13438242509556 0.30676684865587 32.065 > 15 58 S 0.51993298987535 0.13438242509556 0.30676684865587 32.065 > 15 59 S 0.01993298987535 0.13438242509556 0.80676684865587 32.065 > 15 60 S 0.51993298987535 0.13438242509556 0.80676684865587 32.065 > 15 61 S 0.23006701012465 0.86561757490444 0.05676684865587 32.065 > 16 62 S 0.73006701012465 0.86561757490444 0.05676684865587 32.065 > 16 63 S 0.23006701012465 0.86561757490444 0.55676684865587 32.065 > 16 64 S 0.73006701012465 0.86561757490444 0.55676684865587 32.065 > 16 *65 S 0.17796221995195 0.75000000000000 0.13712449102669 32.065 > 17 66 S 0.67796221995195 0.75000000000000 0.13712449102669 32.065 > 17 67 S 0.17796221995195 0.75000000000000 0.63712449102669 32.065 > 17 68 S 0.67796221995195 0.75000000000000 0.63712449102669 32.065 > 17 69 S 0.07203778004805 0.25000000000000 0.38712449102669 32.065 > 18 70 S 0.57203778004805 0.25000000000000 0.38712449102669 32.065 > 18 71 S 0.07203778004805 0.25000000000000 0.88712449102669 32.065 > 18 72 S 0.57203778004805 0.25000000000000 0.88712449102669 32.065 > 18 73 S 0.42796221995195 0.75000000000000 0.11287550897331 32.065 > 19 74 S 0.92796221995195 0.75000000000000 0.11287550897331 32.065 > 19 75 S 0.42796221995195 0.75000000000000 0.61287550897331 32.065 > 19 76 S 0.92796221995195 0.75000000000000 0.61287550897331 32.065 > 19 77 S 0.32203778004805 0.25000000000000 0.36287550897331 32.065 > 20 78 S 0.82203778004805 0.25000000000000 0.36287550897331 32.065 > 20 79 S 0.32203778004805 0.25000000000000 0.86287550897331 32.065 > 20 80 S 0.82203778004805 0.25000000000000 0.86287550897331 32.065 > 20 *81 S 0.14942372313536 0.89792474494620 0.41841410580250 32.065 > 21 82 S 0.64942372313536 0.89792474494620 0.41841410580250 32.065 > 21 83 S 0.14942372313536 0.89792474494620 0.91841410580250 32.065 > 21 84 S 0.64942372313536 0.89792474494620 0.91841410580250 32.065 > 21 85 S 0.10057627686464 0.10207525505380 0.16841410580250 32.065 > 22 86 S 0.60057627686464 0.10207525505380 0.16841410580250 32.065 > 22 87 S 0.10057627686464 0.10207525505380 0.66841410580250 32.065 > 22 88 S 0.60057627686464 0.10207525505380 0.66841410580250 32.065 > 22 89 S 0.39942372313536 0.60207525505380 0.33158589419750 32.065 > 23 90 S 0.89942372313536 0.60207525505380 0.33158589419750 32.065 > 23 91 S 0.39942372313536 0.60207525505380 0.83158589419750 32.065 > 23 92 S 0.89942372313536 0.60207525505380 0.83158589419750 32.065 > 23 93 S 0.35057627686464 0.39792474494620 0.08158589419750 32.065 > 24 94 S 0.85057627686464 0.39792474494620 0.08158589419750 32.065 > 24 95 S 0.35057627686464 0.39792474494620 0.58158589419750 32.065 > 24 96 S 0.85057627686464 0.39792474494620 0.58158589419750 32.065 > 24 97 S 0.35057627686464 0.10207525505380 0.08158589419750 32.065 > 25 98 S 0.85057627686464 0.10207525505380 0.08158589419750 32.065 > 25 99 S 0.35057627686464 0.10207525505380 0.58158589419750 32.065 > 25 100 S 0.85057627686464 0.10207525505380 0.58158589419750 32.065 > 25 101 S 0.39942372313536 0.89792474494620 0.33158589419750 32.065 > 26 102 S 0.89942372313536 0.89792474494620 0.33158589419750 32.065 > 26 103 S 0.39942372313536 0.89792474494620 0.83158589419750 32.065 > 26 104 S 0.89942372313536 0.89792474494620 0.83158589419750 32.065 > 26 105 S 0.10057627686464 0.39792474494620 0.16841410580250 32.065 > 27 106 S 0.60057627686464 0.39792474494620 0.16841410580250 32.065 > 27 107 S 0.10057627686464 0.39792474494620 0.66841410580250 32.065 > 27 108 S 0.60057627686464 0.39792474494620 0.66841410580250 32.065 > 27 109 S 0.14942372313536 0.60207525505380 0.41841410580250 32.065 > 28 110 S 0.64942372313536 0.60207525505380 0.41841410580250 32.065 > 28 111 S 0.14942372313536 0.60207525505380 0.91841410580250 32.065 > 28 112 S 0.64942372313536 0.60207525505380 0.91841410580250 32.065 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9511942 0.0000000 0.0000000 0.0000000 5.1846228 0.0000000 0.0000000 0.0000000 4.6871168 -------------------------- Born effective charges -------------------------- 1 Na 1.1393002 0.0000000 0.1691477 0.0000000 0.7186882 0.0000000 0.1875016 0.0000000 1.2153489 2 Na 1.1393002 0.0000000 -0.1691477 0.0000000 0.7186882 0.0000000 -0.1875016 0.0000000 1.2153489 3 Na 1.1393002 0.0000000 -0.1691477 0.0000000 0.7186882 0.0000000 -0.1875016 0.0000000 1.2153489 4 Na 1.1393002 0.0000000 0.1691477 0.0000000 0.7186882 0.0000000 0.1875016 0.0000000 1.2153489 5 Na 1.1063487 -0.0294161 -0.1607657 -0.0323462 1.5767707 0.0999381 0.2218696 -0.0410691 1.2256997 6 Na 1.1063487 -0.0294161 0.1607657 -0.0323462 1.5767707 -0.0999381 -0.2218696 0.0410691 1.2256997 7 Na 1.1063487 0.0294161 0.1607657 0.0323462 1.5767707 0.0999381 -0.2218696 -0.0410691 1.2256997 8 Na 1.1063487 0.0294161 -0.1607657 0.0323462 1.5767707 -0.0999381 0.2218696 0.0410691 1.2256997 9 S -0.1169251 0.1559592 0.2990292 0.7125202 -0.2304690 0.4813394 0.4309089 0.4712687 0.1657733 10 S -0.1169251 0.1559592 -0.2990292 0.7125202 -0.2304690 -0.4813394 -0.4309089 -0.4712687 0.1657733 11 S -0.1169251 -0.1559592 -0.2990292 -0.7125202 -0.2304690 0.4813394 -0.4309089 0.4712687 0.1657733 12 S -0.1169251 -0.1559592 0.2990292 -0.7125202 -0.2304690 -0.4813394 0.4309089 -0.4712687 0.1657733 13 S -0.1169251 0.1559592 0.2990292 0.7125202 -0.2304690 0.4813394 0.4309089 0.4712687 0.1657733 14 S -0.1169251 0.1559592 -0.2990292 0.7125202 -0.2304690 -0.4813394 -0.4309089 -0.4712687 0.1657733 15 S -0.1169251 -0.1559592 -0.2990292 -0.7125202 -0.2304690 0.4813394 -0.4309089 0.4712687 0.1657733 16 S -0.1169251 -0.1559592 0.2990292 -0.7125202 -0.2304690 -0.4813394 0.4309089 -0.4712687 0.1657733 17 S 0.1200994 0.0000000 -0.4199220 0.0000000 0.4861023 0.0000000 -0.1847175 0.0000000 -0.3112127 18 S 0.1200994 0.0000000 0.4199220 0.0000000 0.4861023 0.0000000 0.1847175 0.0000000 -0.3112127 19 S 0.1200994 0.0000000 0.4199220 0.0000000 0.4861023 0.0000000 0.1847175 0.0000000 -0.3112127 20 S 0.1200994 0.0000000 -0.4199220 0.0000000 0.4861023 0.0000000 -0.1847175 0.0000000 -0.3112127 21 S -1.0659491 0.0070157 0.0452873 0.5557622 -1.1603116 0.5177615 -0.2362794 -0.0233786 -1.2306912 22 S -1.0659491 0.0070157 -0.0452873 0.5557622 -1.1603116 -0.5177615 0.2362794 0.0233786 -1.2306912 23 S -1.0659491 -0.0070157 -0.0452873 -0.5557622 -1.1603116 0.5177615 0.2362794 -0.0233786 -1.2306912 24 S -1.0659491 -0.0070157 0.0452873 -0.5557622 -1.1603116 -0.5177615 -0.2362794 0.0233786 -1.2306912 25 S -1.0659491 0.0070157 0.0452873 0.5557622 -1.1603116 0.5177615 -0.2362794 -0.0233786 -1.2306912 26 S -1.0659491 0.0070157 -0.0452873 0.5557622 -1.1603116 -0.5177615 0.2362794 0.0233786 -1.2306912 27 S -1.0659491 -0.0070157 -0.0452873 -0.5557622 -1.1603116 0.5177615 0.2362794 -0.0233786 -1.2306912 28 S -1.0659491 -0.0070157 0.0452873 -0.5557622 -1.1603116 -0.5177615 -0.2362794 0.0233786 -1.2306912 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1882 Number of blocks in projector: 1882 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: 428 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 364 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 364 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 242 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 242 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 242 Use standard eigh solver. Tree of FC basis block matrices: - (1882, 1845), data: False |-- (242, 237), data: True |-- (242, 237), data: True |-- (242, 237), data: True |-- (364, 358), data: True |-- (364, 358), data: True |-- (428, 418), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 480 - Time: 3.057 Solver_block: 200 / 480 - Time: 3.045 Solver_block: 300 / 480 - Time: 3.062 Solver_block: 400 / 480 - Time: 3.074 Solver_block: 480 / 480 - Time: 2.514 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.933 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1882 Number of blocks in projector: 1882 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: 428 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 364 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 364 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 242 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 242 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 242 Use standard eigh solver. Tree of FC basis block matrices: - (1882, 1845), data: False |-- (242, 237), data: True |-- (242, 237), data: True |-- (242, 237), data: True |-- (364, 358), data: True |-- (364, 358), data: True |-- (428, 418), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:47:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:47:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.561214150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.523402880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.764994050000000 Atomic positions (fractional): 1 Na 0.94375924580853 0.25000000000000 0.20431568970487 22.990 2 Na 0.55624075419147 0.75000000000000 0.70431568970487 22.990 3 Na 0.44375924580853 0.25000000000000 0.29568431029513 22.990 4 Na 0.05624075419147 0.75000000000000 0.79568431029513 22.990 5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 9 S 0.46013402024930 0.63438242509556 0.11353369731174 32.065 10 S 0.03986597975070 0.36561757490444 0.61353369731174 32.065 11 S 0.96013402024930 0.86561757490444 0.38646630268826 32.065 12 S 0.53986597975070 0.13438242509556 0.88646630268826 32.065 13 S 0.53986597975070 0.36561757490444 0.88646630268826 32.065 14 S 0.96013402024930 0.63438242509556 0.38646630268826 32.065 15 S 0.03986597975070 0.13438242509556 0.61353369731174 32.065 16 S 0.46013402024930 0.86561757490444 0.11353369731174 32.065 17 S 0.35592443990389 0.75000000000000 0.27424898205337 32.065 18 S 0.14407556009611 0.25000000000000 0.77424898205337 32.065 19 S 0.85592443990389 0.75000000000000 0.22575101794663 32.065 20 S 0.64407556009611 0.25000000000000 0.72575101794663 32.065 21 S 0.29884744627071 0.89792474494620 0.83682821160501 32.065 22 S 0.20115255372929 0.10207525505380 0.33682821160501 32.065 23 S 0.79884744627071 0.60207525505380 0.66317178839499 32.065 24 S 0.70115255372929 0.39792474494620 0.16317178839499 32.065 25 S 0.70115255372929 0.10207525505380 0.16317178839499 32.065 26 S 0.79884744627071 0.89792474494620 0.66317178839499 32.065 27 S 0.20115255372929 0.39792474494620 0.33682821160501 32.065 28 S 0.29884744627071 0.60207525505380 0.83682821160501 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.122428299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.523402880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.529988100000001 Atomic positions (fractional): 1 Na 0.47187962290427 0.25000000000000 0.10215784485243 22.990 > 1 2 Na 0.97187962290427 0.25000000000000 0.10215784485243 22.990 > 1 3 Na 0.47187962290427 0.25000000000000 0.60215784485243 22.990 > 1 4 Na 0.97187962290427 0.25000000000000 0.60215784485243 22.990 > 1 5 Na 0.27812037709573 0.75000000000000 0.35215784485243 22.990 > 5 6 Na 0.77812037709573 0.75000000000000 0.35215784485243 22.990 > 5 7 Na 0.27812037709573 0.75000000000000 0.85215784485243 22.990 > 5 8 Na 0.77812037709573 0.75000000000000 0.85215784485243 22.990 > 5 9 Na 0.22187962290427 0.25000000000000 0.14784215514757 22.990 > 9 10 Na 0.72187962290427 0.25000000000000 0.14784215514757 22.990 > 9 11 Na 0.22187962290427 0.25000000000000 0.64784215514757 22.990 > 9 12 Na 0.72187962290427 0.25000000000000 0.64784215514757 22.990 > 9 13 Na 0.02812037709573 0.75000000000000 0.39784215514757 22.990 > 13 14 Na 0.52812037709573 0.75000000000000 0.39784215514757 22.990 > 13 15 Na 0.02812037709573 0.75000000000000 0.89784215514757 22.990 > 13 16 Na 0.52812037709573 0.75000000000000 0.89784215514757 22.990 > 13 17 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 17 18 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 17 19 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 17 20 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 17 21 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 21 22 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 21 23 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 21 24 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 21 25 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 25 26 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 25 27 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 25 28 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 25 29 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 29 30 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 29 31 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 29 32 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 29 33 S 0.23006701012465 0.63438242509556 0.05676684865587 32.065 > 33 34 S 0.73006701012465 0.63438242509556 0.05676684865587 32.065 > 33 35 S 0.23006701012465 0.63438242509556 0.55676684865587 32.065 > 33 36 S 0.73006701012465 0.63438242509556 0.55676684865587 32.065 > 33 37 S 0.01993298987535 0.36561757490444 0.30676684865587 32.065 > 37 38 S 0.51993298987535 0.36561757490444 0.30676684865587 32.065 > 37 39 S 0.01993298987535 0.36561757490444 0.80676684865587 32.065 > 37 40 S 0.51993298987535 0.36561757490444 0.80676684865587 32.065 > 37 41 S 0.48006701012465 0.86561757490444 0.19323315134413 32.065 > 41 42 S 0.98006701012465 0.86561757490444 0.19323315134413 32.065 > 41 43 S 0.48006701012465 0.86561757490444 0.69323315134413 32.065 > 41 44 S 0.98006701012465 0.86561757490444 0.69323315134413 32.065 > 41 45 S 0.26993298987535 0.13438242509556 0.44323315134413 32.065 > 45 46 S 0.76993298987535 0.13438242509556 0.44323315134413 32.065 > 45 47 S 0.26993298987535 0.13438242509556 0.94323315134413 32.065 > 45 48 S 0.76993298987535 0.13438242509556 0.94323315134413 32.065 > 45 49 S 0.26993298987535 0.36561757490444 0.44323315134413 32.065 > 49 50 S 0.76993298987535 0.36561757490444 0.44323315134413 32.065 > 49 51 S 0.26993298987535 0.36561757490444 0.94323315134413 32.065 > 49 52 S 0.76993298987535 0.36561757490444 0.94323315134413 32.065 > 49 53 S 0.48006701012465 0.63438242509556 0.19323315134413 32.065 > 53 54 S 0.98006701012465 0.63438242509556 0.19323315134413 32.065 > 53 55 S 0.48006701012465 0.63438242509556 0.69323315134413 32.065 > 53 56 S 0.98006701012465 0.63438242509556 0.69323315134413 32.065 > 53 57 S 0.01993298987535 0.13438242509556 0.30676684865587 32.065 > 57 58 S 0.51993298987535 0.13438242509556 0.30676684865587 32.065 > 57 59 S 0.01993298987535 0.13438242509556 0.80676684865587 32.065 > 57 60 S 0.51993298987535 0.13438242509556 0.80676684865587 32.065 > 57 61 S 0.23006701012465 0.86561757490444 0.05676684865587 32.065 > 61 62 S 0.73006701012465 0.86561757490444 0.05676684865587 32.065 > 61 63 S 0.23006701012465 0.86561757490444 0.55676684865587 32.065 > 61 64 S 0.73006701012465 0.86561757490444 0.55676684865587 32.065 > 61 65 S 0.17796221995195 0.75000000000000 0.13712449102669 32.065 > 65 66 S 0.67796221995195 0.75000000000000 0.13712449102669 32.065 > 65 67 S 0.17796221995195 0.75000000000000 0.63712449102669 32.065 > 65 68 S 0.67796221995195 0.75000000000000 0.63712449102669 32.065 > 65 69 S 0.07203778004805 0.25000000000000 0.38712449102669 32.065 > 69 70 S 0.57203778004805 0.25000000000000 0.38712449102669 32.065 > 69 71 S 0.07203778004805 0.25000000000000 0.88712449102669 32.065 > 69 72 S 0.57203778004805 0.25000000000000 0.88712449102669 32.065 > 69 73 S 0.42796221995195 0.75000000000000 0.11287550897331 32.065 > 73 74 S 0.92796221995195 0.75000000000000 0.11287550897331 32.065 > 73 75 S 0.42796221995195 0.75000000000000 0.61287550897331 32.065 > 73 76 S 0.92796221995195 0.75000000000000 0.61287550897331 32.065 > 73 77 S 0.32203778004805 0.25000000000000 0.36287550897331 32.065 > 77 78 S 0.82203778004805 0.25000000000000 0.36287550897331 32.065 > 77 79 S 0.32203778004805 0.25000000000000 0.86287550897331 32.065 > 77 80 S 0.82203778004805 0.25000000000000 0.86287550897331 32.065 > 77 81 S 0.14942372313536 0.89792474494620 0.41841410580250 32.065 > 81 82 S 0.64942372313536 0.89792474494620 0.41841410580250 32.065 > 81 83 S 0.14942372313536 0.89792474494620 0.91841410580250 32.065 > 81 84 S 0.64942372313536 0.89792474494620 0.91841410580250 32.065 > 81 85 S 0.10057627686464 0.10207525505380 0.16841410580250 32.065 > 85 86 S 0.60057627686464 0.10207525505380 0.16841410580250 32.065 > 85 87 S 0.10057627686464 0.10207525505380 0.66841410580250 32.065 > 85 88 S 0.60057627686464 0.10207525505380 0.66841410580250 32.065 > 85 89 S 0.39942372313536 0.60207525505380 0.33158589419750 32.065 > 89 90 S 0.89942372313536 0.60207525505380 0.33158589419750 32.065 > 89 91 S 0.39942372313536 0.60207525505380 0.83158589419750 32.065 > 89 92 S 0.89942372313536 0.60207525505380 0.83158589419750 32.065 > 89 93 S 0.35057627686464 0.39792474494620 0.08158589419750 32.065 > 93 94 S 0.85057627686464 0.39792474494620 0.08158589419750 32.065 > 93 95 S 0.35057627686464 0.39792474494620 0.58158589419750 32.065 > 93 96 S 0.85057627686464 0.39792474494620 0.58158589419750 32.065 > 93 97 S 0.35057627686464 0.10207525505380 0.08158589419750 32.065 > 97 98 S 0.85057627686464 0.10207525505380 0.08158589419750 32.065 > 97 99 S 0.35057627686464 0.10207525505380 0.58158589419750 32.065 > 97 100 S 0.85057627686464 0.10207525505380 0.58158589419750 32.065 > 97 101 S 0.39942372313536 0.89792474494620 0.33158589419750 32.065 > 101 102 S 0.89942372313536 0.89792474494620 0.33158589419750 32.065 > 101 103 S 0.39942372313536 0.89792474494620 0.83158589419750 32.065 > 101 104 S 0.89942372313536 0.89792474494620 0.83158589419750 32.065 > 101 105 S 0.10057627686464 0.39792474494620 0.16841410580250 32.065 > 105 106 S 0.60057627686464 0.39792474494620 0.16841410580250 32.065 > 105 107 S 0.10057627686464 0.39792474494620 0.66841410580250 32.065 > 105 108 S 0.60057627686464 0.39792474494620 0.66841410580250 32.065 > 105 109 S 0.14942372313536 0.60207525505380 0.41841410580250 32.065 > 109 110 S 0.64942372313536 0.60207525505380 0.41841410580250 32.065 > 109 111 S 0.14942372313536 0.60207525505380 0.91841410580250 32.065 > 109 112 S 0.64942372313536 0.60207525505380 0.91841410580250 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9511942 0.0000000 0.0000000 0.0000000 5.1846228 0.0000000 0.0000000 0.0000000 4.6871168 -------------------------- Born effective charges -------------------------- 1 Na 1.1393002 0.0000000 0.1691477 0.0000000 0.7186882 0.0000000 0.1875016 0.0000000 1.2153489 2 Na 1.1393002 0.0000000 -0.1691477 0.0000000 0.7186882 0.0000000 -0.1875016 0.0000000 1.2153489 3 Na 1.1393002 0.0000000 -0.1691477 0.0000000 0.7186882 0.0000000 -0.1875016 0.0000000 1.2153489 4 Na 1.1393002 0.0000000 0.1691477 0.0000000 0.7186882 0.0000000 0.1875016 0.0000000 1.2153489 5 Na 1.1063487 -0.0294161 -0.1607657 -0.0323462 1.5767707 0.0999381 0.2218696 -0.0410691 1.2256997 6 Na 1.1063487 -0.0294161 0.1607657 -0.0323462 1.5767707 -0.0999381 -0.2218696 0.0410691 1.2256997 7 Na 1.1063487 0.0294161 0.1607657 0.0323462 1.5767707 0.0999381 -0.2218696 -0.0410691 1.2256997 8 Na 1.1063487 0.0294161 -0.1607657 0.0323462 1.5767707 -0.0999381 0.2218696 0.0410691 1.2256997 9 S -0.1169251 0.1559592 0.2990292 0.7125202 -0.2304690 0.4813394 0.4309089 0.4712687 0.1657733 10 S -0.1169251 0.1559592 -0.2990292 0.7125202 -0.2304690 -0.4813394 -0.4309089 -0.4712687 0.1657733 11 S -0.1169251 -0.1559592 -0.2990292 -0.7125202 -0.2304690 0.4813394 -0.4309089 0.4712687 0.1657733 12 S -0.1169251 -0.1559592 0.2990292 -0.7125202 -0.2304690 -0.4813394 0.4309089 -0.4712687 0.1657733 13 S -0.1169251 0.1559592 0.2990292 0.7125202 -0.2304690 0.4813394 0.4309089 0.4712687 0.1657733 14 S -0.1169251 0.1559592 -0.2990292 0.7125202 -0.2304690 -0.4813394 -0.4309089 -0.4712687 0.1657733 15 S -0.1169251 -0.1559592 -0.2990292 -0.7125202 -0.2304690 0.4813394 -0.4309089 0.4712687 0.1657733 16 S -0.1169251 -0.1559592 0.2990292 -0.7125202 -0.2304690 -0.4813394 0.4309089 -0.4712687 0.1657733 17 S 0.1200994 0.0000000 -0.4199220 0.0000000 0.4861023 0.0000000 -0.1847175 0.0000000 -0.3112127 18 S 0.1200994 0.0000000 0.4199220 0.0000000 0.4861023 0.0000000 0.1847175 0.0000000 -0.3112127 19 S 0.1200994 0.0000000 0.4199220 0.0000000 0.4861023 0.0000000 0.1847175 0.0000000 -0.3112127 20 S 0.1200994 0.0000000 -0.4199220 0.0000000 0.4861023 0.0000000 -0.1847175 0.0000000 -0.3112127 21 S -1.0659491 0.0070157 0.0452873 0.5557622 -1.1603116 0.5177615 -0.2362794 -0.0233786 -1.2306912 22 S -1.0659491 0.0070157 -0.0452873 0.5557622 -1.1603116 -0.5177615 0.2362794 0.0233786 -1.2306912 23 S -1.0659491 -0.0070157 -0.0452873 -0.5557622 -1.1603116 0.5177615 0.2362794 -0.0233786 -1.2306912 24 S -1.0659491 -0.0070157 0.0452873 -0.5557622 -1.1603116 -0.5177615 -0.2362794 0.0233786 -1.2306912 25 S -1.0659491 0.0070157 0.0452873 0.5557622 -1.1603116 0.5177615 -0.2362794 -0.0233786 -1.2306912 26 S -1.0659491 0.0070157 -0.0452873 0.5557622 -1.1603116 -0.5177615 0.2362794 0.0233786 -1.2306912 27 S -1.0659491 -0.0070157 -0.0452873 -0.5557622 -1.1603116 0.5177615 0.2362794 -0.0233786 -1.2306912 28 S -1.0659491 -0.0070157 0.0452873 -0.5557622 -1.1603116 -0.5177615 -0.2362794 0.0233786 -1.2306912 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 (yz) 0.00000001 (yz) 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 06:48:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:48:19]------------------------- 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): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.561214150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.523402880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.764994050000000 Atomic positions (fractional): 1 Na 0.94375924580853 0.25000000000000 0.20431568970487 22.990 2 Na 0.55624075419147 0.75000000000000 0.70431568970487 22.990 3 Na 0.44375924580853 0.25000000000000 0.29568431029513 22.990 4 Na 0.05624075419147 0.75000000000000 0.79568431029513 22.990 5 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 9 S 0.46013402024930 0.63438242509556 0.11353369731174 32.065 10 S 0.03986597975070 0.36561757490444 0.61353369731174 32.065 11 S 0.96013402024930 0.86561757490444 0.38646630268826 32.065 12 S 0.53986597975070 0.13438242509556 0.88646630268826 32.065 13 S 0.53986597975070 0.36561757490444 0.88646630268826 32.065 14 S 0.96013402024930 0.63438242509556 0.38646630268826 32.065 15 S 0.03986597975070 0.13438242509556 0.61353369731174 32.065 16 S 0.46013402024930 0.86561757490444 0.11353369731174 32.065 17 S 0.35592443990389 0.75000000000000 0.27424898205337 32.065 18 S 0.14407556009611 0.25000000000000 0.77424898205337 32.065 19 S 0.85592443990389 0.75000000000000 0.22575101794663 32.065 20 S 0.64407556009611 0.25000000000000 0.72575101794663 32.065 21 S 0.29884744627071 0.89792474494620 0.83682821160501 32.065 22 S 0.20115255372929 0.10207525505380 0.33682821160501 32.065 23 S 0.79884744627071 0.60207525505380 0.66317178839499 32.065 24 S 0.70115255372929 0.39792474494620 0.16317178839499 32.065 25 S 0.70115255372929 0.10207525505380 0.16317178839499 32.065 26 S 0.79884744627071 0.89792474494620 0.66317178839499 32.065 27 S 0.20115255372929 0.39792474494620 0.33682821160501 32.065 28 S 0.29884744627071 0.60207525505380 0.83682821160501 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.122428299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.523402880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.529988100000001 Atomic positions (fractional): 1 Na 0.47187962290427 0.25000000000000 0.10215784485243 22.990 > 1 2 Na 0.97187962290427 0.25000000000000 0.10215784485243 22.990 > 1 3 Na 0.47187962290427 0.25000000000000 0.60215784485243 22.990 > 1 4 Na 0.97187962290427 0.25000000000000 0.60215784485243 22.990 > 1 5 Na 0.27812037709573 0.75000000000000 0.35215784485243 22.990 > 5 6 Na 0.77812037709573 0.75000000000000 0.35215784485243 22.990 > 5 7 Na 0.27812037709573 0.75000000000000 0.85215784485243 22.990 > 5 8 Na 0.77812037709573 0.75000000000000 0.85215784485243 22.990 > 5 9 Na 0.22187962290427 0.25000000000000 0.14784215514757 22.990 > 9 10 Na 0.72187962290427 0.25000000000000 0.14784215514757 22.990 > 9 11 Na 0.22187962290427 0.25000000000000 0.64784215514757 22.990 > 9 12 Na 0.72187962290427 0.25000000000000 0.64784215514757 22.990 > 9 13 Na 0.02812037709573 0.75000000000000 0.39784215514757 22.990 > 13 14 Na 0.52812037709573 0.75000000000000 0.39784215514757 22.990 > 13 15 Na 0.02812037709573 0.75000000000000 0.89784215514757 22.990 > 13 16 Na 0.52812037709573 0.75000000000000 0.89784215514757 22.990 > 13 17 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 17 18 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 17 19 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 17 20 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 17 21 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 21 22 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 21 23 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 21 24 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 21 25 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 25 26 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 25 27 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 25 28 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 25 29 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 29 30 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 29 31 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 29 32 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 29 33 S 0.23006701012465 0.63438242509556 0.05676684865587 32.065 > 33 34 S 0.73006701012465 0.63438242509556 0.05676684865587 32.065 > 33 35 S 0.23006701012465 0.63438242509556 0.55676684865587 32.065 > 33 36 S 0.73006701012465 0.63438242509556 0.55676684865587 32.065 > 33 37 S 0.01993298987535 0.36561757490444 0.30676684865587 32.065 > 37 38 S 0.51993298987535 0.36561757490444 0.30676684865587 32.065 > 37 39 S 0.01993298987535 0.36561757490444 0.80676684865587 32.065 > 37 40 S 0.51993298987535 0.36561757490444 0.80676684865587 32.065 > 37 41 S 0.48006701012465 0.86561757490444 0.19323315134413 32.065 > 41 42 S 0.98006701012465 0.86561757490444 0.19323315134413 32.065 > 41 43 S 0.48006701012465 0.86561757490444 0.69323315134413 32.065 > 41 44 S 0.98006701012465 0.86561757490444 0.69323315134413 32.065 > 41 45 S 0.26993298987535 0.13438242509556 0.44323315134413 32.065 > 45 46 S 0.76993298987535 0.13438242509556 0.44323315134413 32.065 > 45 47 S 0.26993298987535 0.13438242509556 0.94323315134413 32.065 > 45 48 S 0.76993298987535 0.13438242509556 0.94323315134413 32.065 > 45 49 S 0.26993298987535 0.36561757490444 0.44323315134413 32.065 > 49 50 S 0.76993298987535 0.36561757490444 0.44323315134413 32.065 > 49 51 S 0.26993298987535 0.36561757490444 0.94323315134413 32.065 > 49 52 S 0.76993298987535 0.36561757490444 0.94323315134413 32.065 > 49 53 S 0.48006701012465 0.63438242509556 0.19323315134413 32.065 > 53 54 S 0.98006701012465 0.63438242509556 0.19323315134413 32.065 > 53 55 S 0.48006701012465 0.63438242509556 0.69323315134413 32.065 > 53 56 S 0.98006701012465 0.63438242509556 0.69323315134413 32.065 > 53 57 S 0.01993298987535 0.13438242509556 0.30676684865587 32.065 > 57 58 S 0.51993298987535 0.13438242509556 0.30676684865587 32.065 > 57 59 S 0.01993298987535 0.13438242509556 0.80676684865587 32.065 > 57 60 S 0.51993298987535 0.13438242509556 0.80676684865587 32.065 > 57 61 S 0.23006701012465 0.86561757490444 0.05676684865587 32.065 > 61 62 S 0.73006701012465 0.86561757490444 0.05676684865587 32.065 > 61 63 S 0.23006701012465 0.86561757490444 0.55676684865587 32.065 > 61 64 S 0.73006701012465 0.86561757490444 0.55676684865587 32.065 > 61 65 S 0.17796221995195 0.75000000000000 0.13712449102669 32.065 > 65 66 S 0.67796221995195 0.75000000000000 0.13712449102669 32.065 > 65 67 S 0.17796221995195 0.75000000000000 0.63712449102669 32.065 > 65 68 S 0.67796221995195 0.75000000000000 0.63712449102669 32.065 > 65 69 S 0.07203778004805 0.25000000000000 0.38712449102669 32.065 > 69 70 S 0.57203778004805 0.25000000000000 0.38712449102669 32.065 > 69 71 S 0.07203778004805 0.25000000000000 0.88712449102669 32.065 > 69 72 S 0.57203778004805 0.25000000000000 0.88712449102669 32.065 > 69 73 S 0.42796221995195 0.75000000000000 0.11287550897331 32.065 > 73 74 S 0.92796221995195 0.75000000000000 0.11287550897331 32.065 > 73 75 S 0.42796221995195 0.75000000000000 0.61287550897331 32.065 > 73 76 S 0.92796221995195 0.75000000000000 0.61287550897331 32.065 > 73 77 S 0.32203778004805 0.25000000000000 0.36287550897331 32.065 > 77 78 S 0.82203778004805 0.25000000000000 0.36287550897331 32.065 > 77 79 S 0.32203778004805 0.25000000000000 0.86287550897331 32.065 > 77 80 S 0.82203778004805 0.25000000000000 0.86287550897331 32.065 > 77 81 S 0.14942372313536 0.89792474494620 0.41841410580250 32.065 > 81 82 S 0.64942372313536 0.89792474494620 0.41841410580250 32.065 > 81 83 S 0.14942372313536 0.89792474494620 0.91841410580250 32.065 > 81 84 S 0.64942372313536 0.89792474494620 0.91841410580250 32.065 > 81 85 S 0.10057627686464 0.10207525505380 0.16841410580250 32.065 > 85 86 S 0.60057627686464 0.10207525505380 0.16841410580250 32.065 > 85 87 S 0.10057627686464 0.10207525505380 0.66841410580250 32.065 > 85 88 S 0.60057627686464 0.10207525505380 0.66841410580250 32.065 > 85 89 S 0.39942372313536 0.60207525505380 0.33158589419750 32.065 > 89 90 S 0.89942372313536 0.60207525505380 0.33158589419750 32.065 > 89 91 S 0.39942372313536 0.60207525505380 0.83158589419750 32.065 > 89 92 S 0.89942372313536 0.60207525505380 0.83158589419750 32.065 > 89 93 S 0.35057627686464 0.39792474494620 0.08158589419750 32.065 > 93 94 S 0.85057627686464 0.39792474494620 0.08158589419750 32.065 > 93 95 S 0.35057627686464 0.39792474494620 0.58158589419750 32.065 > 93 96 S 0.85057627686464 0.39792474494620 0.58158589419750 32.065 > 93 97 S 0.35057627686464 0.10207525505380 0.08158589419750 32.065 > 97 98 S 0.85057627686464 0.10207525505380 0.08158589419750 32.065 > 97 99 S 0.35057627686464 0.10207525505380 0.58158589419750 32.065 > 97 100 S 0.85057627686464 0.10207525505380 0.58158589419750 32.065 > 97 101 S 0.39942372313536 0.89792474494620 0.33158589419750 32.065 > 101 102 S 0.89942372313536 0.89792474494620 0.33158589419750 32.065 > 101 103 S 0.39942372313536 0.89792474494620 0.83158589419750 32.065 > 101 104 S 0.89942372313536 0.89792474494620 0.83158589419750 32.065 > 101 105 S 0.10057627686464 0.39792474494620 0.16841410580250 32.065 > 105 106 S 0.60057627686464 0.39792474494620 0.16841410580250 32.065 > 105 107 S 0.10057627686464 0.39792474494620 0.66841410580250 32.065 > 105 108 S 0.60057627686464 0.39792474494620 0.66841410580250 32.065 > 105 109 S 0.14942372313536 0.60207525505380 0.41841410580250 32.065 > 109 110 S 0.64942372313536 0.60207525505380 0.41841410580250 32.065 > 109 111 S 0.14942372313536 0.60207525505380 0.91841410580250 32.065 > 109 112 S 0.64942372313536 0.60207525505380 0.91841410580250 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9511942 0.0000000 0.0000000 0.0000000 5.1846228 0.0000000 0.0000000 0.0000000 4.6871168 -------------------------- Born effective charges -------------------------- 1 Na 1.1393002 0.0000000 0.1691477 0.0000000 0.7186882 0.0000000 0.1875016 0.0000000 1.2153489 2 Na 1.1393002 0.0000000 -0.1691477 0.0000000 0.7186882 0.0000000 -0.1875016 0.0000000 1.2153489 3 Na 1.1393002 0.0000000 -0.1691477 0.0000000 0.7186882 0.0000000 -0.1875016 0.0000000 1.2153489 4 Na 1.1393002 0.0000000 0.1691477 0.0000000 0.7186882 0.0000000 0.1875016 0.0000000 1.2153489 5 Na 1.1063487 -0.0294161 -0.1607657 -0.0323462 1.5767707 0.0999381 0.2218696 -0.0410691 1.2256997 6 Na 1.1063487 -0.0294161 0.1607657 -0.0323462 1.5767707 -0.0999381 -0.2218696 0.0410691 1.2256997 7 Na 1.1063487 0.0294161 0.1607657 0.0323462 1.5767707 0.0999381 -0.2218696 -0.0410691 1.2256997 8 Na 1.1063487 0.0294161 -0.1607657 0.0323462 1.5767707 -0.0999381 0.2218696 0.0410691 1.2256997 9 S -0.1169251 0.1559592 0.2990292 0.7125202 -0.2304690 0.4813394 0.4309089 0.4712687 0.1657733 10 S -0.1169251 0.1559592 -0.2990292 0.7125202 -0.2304690 -0.4813394 -0.4309089 -0.4712687 0.1657733 11 S -0.1169251 -0.1559592 -0.2990292 -0.7125202 -0.2304690 0.4813394 -0.4309089 0.4712687 0.1657733 12 S -0.1169251 -0.1559592 0.2990292 -0.7125202 -0.2304690 -0.4813394 0.4309089 -0.4712687 0.1657733 13 S -0.1169251 0.1559592 0.2990292 0.7125202 -0.2304690 0.4813394 0.4309089 0.4712687 0.1657733 14 S -0.1169251 0.1559592 -0.2990292 0.7125202 -0.2304690 -0.4813394 -0.4309089 -0.4712687 0.1657733 15 S -0.1169251 -0.1559592 -0.2990292 -0.7125202 -0.2304690 0.4813394 -0.4309089 0.4712687 0.1657733 16 S -0.1169251 -0.1559592 0.2990292 -0.7125202 -0.2304690 -0.4813394 0.4309089 -0.4712687 0.1657733 17 S 0.1200994 0.0000000 -0.4199220 0.0000000 0.4861023 0.0000000 -0.1847175 0.0000000 -0.3112127 18 S 0.1200994 0.0000000 0.4199220 0.0000000 0.4861023 0.0000000 0.1847175 0.0000000 -0.3112127 19 S 0.1200994 0.0000000 0.4199220 0.0000000 0.4861023 0.0000000 0.1847175 0.0000000 -0.3112127 20 S 0.1200994 0.0000000 -0.4199220 0.0000000 0.4861023 0.0000000 -0.1847175 0.0000000 -0.3112127 21 S -1.0659491 0.0070157 0.0452873 0.5557622 -1.1603116 0.5177615 -0.2362794 -0.0233786 -1.2306912 22 S -1.0659491 0.0070157 -0.0452873 0.5557622 -1.1603116 -0.5177615 0.2362794 0.0233786 -1.2306912 23 S -1.0659491 -0.0070157 -0.0452873 -0.5557622 -1.1603116 0.5177615 0.2362794 -0.0233786 -1.2306912 24 S -1.0659491 -0.0070157 0.0452873 -0.5557622 -1.1603116 -0.5177615 -0.2362794 0.0233786 -1.2306912 25 S -1.0659491 0.0070157 0.0452873 0.5557622 -1.1603116 0.5177615 -0.2362794 -0.0233786 -1.2306912 26 S -1.0659491 0.0070157 -0.0452873 0.5557622 -1.1603116 -0.5177615 0.2362794 0.0233786 -1.2306912 27 S -1.0659491 -0.0070157 -0.0452873 -0.5557622 -1.1603116 0.5177615 0.2362794 -0.0233786 -1.2306912 28 S -1.0659491 -0.0070157 0.0452873 -0.5557622 -1.1603116 -0.5177615 -0.2362794 0.0233786 -1.2306912 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 3 9 ] 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: 0.48, Number of G-points: 313, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 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 1.063 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.093 ( 0.000 0.000 0.000) 0.000 4.177 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.373 ( 0.000 0.000 0.000) 0.000 4.475 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 4.702 ( 0.000 0.000 0.000) 0.000 4.761 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 4.900 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 5.441 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.608 ( 0.000 0.000 0.000) 0.000 5.735 ( 0.000 0.000 0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 6.113 ( 0.000 0.000 0.000) 0.000 6.128 ( 0.000 0.000 0.000) 0.000 6.289 ( 0.000 0.000 0.000) 0.000 6.330 ( 0.000 0.000 0.000) 0.000 6.428 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 6.526 ( 0.000 0.000 0.000) 0.000 6.587 ( 0.000 0.000 0.000) 0.000 6.599 ( 0.000 0.000 0.000) 0.000 7.934 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.040 ( 0.000 0.000 0.000) 0.000 8.217 ( 0.000 0.000 0.000) 0.000 11.400 ( 0.000 0.000 0.000) 0.000 11.436 ( 0.000 0.000 0.000) 0.000 11.442 ( 0.000 0.000 0.000) 0.000 11.498 ( 0.000 0.000 0.000) 0.000 12.906 ( 0.000 0.000 0.000) 0.000 12.909 ( 0.000 0.000 0.000) 0.000 12.990 ( 0.000 0.000 0.000) 0.000 13.023 ( 0.000 0.000 0.000) 0.000 14.199 ( 0.000 0.000 0.000) 0.000 14.278 ( 0.000 0.000 0.000) 0.000 14.358 ( 0.000 0.000 0.000) 0.000 14.426 ( 0.000 0.000 0.000) 0.000 14.430 ( 0.000 0.000 0.000) 0.000 14.542 ( 0.000 0.000 0.000) 0.000 14.562 ( 0.000 0.000 0.000) 0.000 14.609 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 19.054 0.000 0.000) 19.054 0.381 ( 19.585 0.000 0.000) 19.585 0.675 ( 34.624 0.000 0.000) 34.624 1.181 ( 11.304 0.000 0.000) 11.304 1.463 ( 1.058 0.000 0.000) 1.058 1.523 ( -7.389 0.000 0.000) 7.389 1.569 ( -0.397 0.000 0.000) 0.397 1.691 ( -3.865 0.000 0.000) 3.865 1.716 ( 3.651 0.000 0.000) 3.651 1.912 ( -2.716 0.000 0.000) 2.716 1.924 ( -6.919 0.000 0.000) 6.919 2.068 ( 2.999 0.000 0.000) 2.999 2.075 ( -2.891 0.000 0.000) 2.891 2.165 ( -0.267 0.000 0.000) 0.267 2.194 ( 12.568 0.000 0.000) 12.568 2.356 ( 2.938 0.000 0.000) 2.938 2.426 ( 4.498 0.000 0.000) 4.498 2.491 ( -1.317 0.000 0.000) 1.317 2.568 ( 1.562 0.000 0.000) 1.562 2.799 ( -5.186 0.000 0.000) 5.186 2.852 ( -1.528 0.000 0.000) 1.528 2.881 ( -7.267 0.000 0.000) 7.267 2.911 ( -4.827 0.000 0.000) 4.827 2.967 ( 5.365 0.000 0.000) 5.365 3.044 ( 1.127 0.000 0.000) 1.127 3.136 ( -9.515 0.000 0.000) 9.515 3.275 ( 9.798 0.000 0.000) 9.798 3.283 ( -3.524 0.000 0.000) 3.524 3.743 ( -4.616 0.000 0.000) 4.616 3.744 ( 3.294 0.000 0.000) 3.294 3.825 ( 6.307 0.000 0.000) 6.307 3.825 ( -9.938 0.000 0.000) 9.938 3.889 ( -5.159 0.000 0.000) 5.159 3.935 ( -1.455 0.000 0.000) 1.455 3.956 ( -2.889 0.000 0.000) 2.889 4.070 ( 1.746 0.000 0.000) 1.746 4.074 ( 0.826 0.000 0.000) 0.826 4.086 ( 0.124 0.000 0.000) 0.124 4.229 ( 2.540 0.000 0.000) 2.540 4.395 ( 5.620 0.000 0.000) 5.620 4.402 ( -5.478 0.000 0.000) 5.478 4.438 ( 6.226 0.000 0.000) 6.226 4.663 ( -0.737 0.000 0.000) 0.737 4.745 ( 5.165 0.000 0.000) 5.165 4.761 ( -0.191 0.000 0.000) 0.191 4.868 ( 5.929 0.000 0.000) 5.929 4.902 ( -0.760 0.000 0.000) 0.760 4.966 ( 4.280 0.000 0.000) 4.280 5.290 ( -0.485 0.000 0.000) 0.485 5.410 ( -3.236 0.000 0.000) 3.236 5.529 ( 0.699 0.000 0.000) 0.699 5.596 ( -1.086 0.000 0.000) 1.086 5.645 ( -5.074 0.000 0.000) 5.074 5.725 ( -1.033 0.000 0.000) 1.033 5.861 ( -2.128 0.000 0.000) 2.128 6.131 ( 1.729 0.000 0.000) 1.729 6.278 ( -1.057 0.000 0.000) 1.057 6.335 ( -4.147 0.000 0.000) 4.147 6.338 ( 0.672 0.000 0.000) 0.672 6.434 ( -0.038 0.000 0.000) 0.038 6.477 ( 0.606 0.000 0.000) 0.606 6.517 ( -0.974 0.000 0.000) 0.974 6.572 ( -1.541 0.000 0.000) 1.541 6.641 ( -2.861 0.000 0.000) 2.861 7.943 ( 0.924 0.000 0.000) 0.924 8.016 ( -0.307 0.000 0.000) 0.307 8.158 ( 0.206 0.000 0.000) 0.206 8.216 ( -0.186 0.000 0.000) 0.186 11.401 ( 0.108 0.000 0.000) 0.108 11.434 ( -0.245 0.000 0.000) 0.245 11.445 ( 0.328 0.000 0.000) 0.328 11.495 ( -0.327 0.000 0.000) 0.327 12.913 ( 0.701 0.000 0.000) 0.701 12.923 ( 0.255 0.000 0.000) 0.255 12.986 ( -0.484 0.000 0.000) 0.484 13.019 ( -0.483 0.000 0.000) 0.483 14.202 ( 0.324 0.000 0.000) 0.324 14.273 ( -0.545 0.000 0.000) 0.545 14.361 ( 0.319 0.000 0.000) 0.319 14.421 ( -0.467 0.000 0.000) 0.467 14.435 ( 0.544 0.000 0.000) 0.544 14.547 ( 0.580 0.000 0.000) 0.580 14.553 ( -0.898 0.000 0.000) 0.898 14.657 ( -0.766 0.000 0.000) 0.766 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 17.450 0.000 0.000) 17.450 0.732 ( 17.352 0.000 0.000) 17.352 1.234 ( 17.275 0.000 0.000) 17.275 1.423 ( 14.459 0.000 0.000) 14.459 1.434 ( -1.235 0.000 0.000) 1.235 1.497 ( 2.533 0.000 0.000) 2.533 1.552 ( -10.781 0.000 0.000) 10.781 1.620 ( 9.859 0.000 0.000) 9.859 1.785 ( -7.620 0.000 0.000) 7.620 1.804 ( 5.174 0.000 0.000) 5.174 1.868 ( -0.345 0.000 0.000) 0.345 2.021 ( -2.564 0.000 0.000) 2.564 2.121 ( 2.754 0.000 0.000) 2.754 2.154 ( -0.588 0.000 0.000) 0.588 2.441 ( 6.032 0.000 0.000) 6.032 2.455 ( 9.276 0.000 0.000) 9.276 2.467 ( 3.489 0.000 0.000) 3.489 2.497 ( 2.267 0.000 0.000) 2.267 2.565 ( -4.861 0.000 0.000) 4.861 2.623 ( -11.214 0.000 0.000) 11.214 2.772 ( -3.868 0.000 0.000) 3.868 2.823 ( -1.571 0.000 0.000) 1.571 2.833 ( -3.489 0.000 0.000) 3.489 2.959 ( -8.610 0.000 0.000) 8.610 3.078 ( 2.665 0.000 0.000) 2.665 3.105 ( 9.064 0.000 0.000) 9.064 3.189 ( -5.524 0.000 0.000) 5.524 3.334 ( -8.295 0.000 0.000) 8.295 3.624 ( -11.111 0.000 0.000) 11.111 3.663 ( 2.836 0.000 0.000) 2.836 3.793 ( 1.389 0.000 0.000) 1.389 3.808 ( -9.306 0.000 0.000) 9.306 3.882 ( 3.290 0.000 0.000) 3.290 3.942 ( 5.556 0.000 0.000) 5.556 3.962 ( 1.034 0.000 0.000) 1.034 4.053 ( -2.203 0.000 0.000) 2.203 4.088 ( 0.326 0.000 0.000) 0.326 4.092 ( -0.181 0.000 0.000) 0.181 4.293 ( 4.137 0.000 0.000) 4.137 4.315 ( -3.433 0.000 0.000) 3.433 4.536 ( 8.541 0.000 0.000) 8.541 4.545 ( 4.017 0.000 0.000) 4.017 4.730 ( 7.644 0.000 0.000) 7.644 4.740 ( -2.209 0.000 0.000) 2.209 4.875 ( 8.226 0.000 0.000) 8.226 4.897 ( 0.513 0.000 0.000) 0.513 4.968 ( 4.409 0.000 0.000) 4.409 4.985 ( -2.811 0.000 0.000) 2.811 5.259 ( -3.095 0.000 0.000) 3.095 5.322 ( -5.908 0.000 0.000) 5.908 5.523 ( -6.833 0.000 0.000) 6.833 5.542 ( -0.531 0.000 0.000) 0.531 5.581 ( -0.107 0.000 0.000) 0.107 5.695 ( -2.153 0.000 0.000) 2.153 5.840 ( 1.418 0.000 0.000) 1.418 6.171 ( 2.278 0.000 0.000) 2.278 6.233 ( -6.599 0.000 0.000) 6.599 6.256 ( -1.158 0.000 0.000) 1.158 6.353 ( 0.896 0.000 0.000) 0.896 6.420 ( -1.235 0.000 0.000) 1.235 6.493 ( 1.066 0.000 0.000) 1.066 6.494 ( -1.205 0.000 0.000) 1.205 6.534 ( -2.301 0.000 0.000) 2.301 6.584 ( -2.701 0.000 0.000) 2.701 7.963 ( 1.103 0.000 0.000) 1.103 8.008 ( -0.549 0.000 0.000) 0.549 8.165 ( 0.610 0.000 0.000) 0.610 8.210 ( -0.473 0.000 0.000) 0.473 11.404 ( 0.242 0.000 0.000) 0.242 11.427 ( -0.426 0.000 0.000) 0.426 11.453 ( 0.540 0.000 0.000) 0.540 11.486 ( -0.510 0.000 0.000) 0.510 12.930 ( 0.539 0.000 0.000) 0.539 12.932 ( 1.188 0.000 0.000) 1.188 12.973 ( -0.781 0.000 0.000) 0.781 13.005 ( -0.958 0.000 0.000) 0.958 14.211 ( 0.604 0.000 0.000) 0.604 14.259 ( -0.870 0.000 0.000) 0.870 14.370 ( 0.567 0.000 0.000) 0.567 14.410 ( -0.708 0.000 0.000) 0.708 14.450 ( 1.024 0.000 0.000) 1.024 14.530 ( -1.446 0.000 0.000) 1.446 14.563 ( 1.052 0.000 0.000) 1.052 14.638 ( -1.238 0.000 0.000) 1.238 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 14.324 0.000 0.000) 14.324 1.038 ( 15.210 0.000 0.000) 15.210 1.238 ( -8.484 0.000 0.000) 8.484 1.312 ( -13.891 0.000 0.000) 13.891 1.482 ( 5.930 0.000 0.000) 5.930 1.555 ( 3.416 0.000 0.000) 3.416 1.602 ( 0.185 0.000 0.000) 0.185 1.629 ( -8.692 0.000 0.000) 8.692 1.898 ( 4.556 0.000 0.000) 4.556 1.971 ( -3.126 0.000 0.000) 3.126 1.991 ( 22.060 0.000 0.000) 22.060 2.013 ( 17.826 0.000 0.000) 17.826 2.153 ( 0.533 0.000 0.000) 0.533 2.157 ( 0.721 0.000 0.000) 0.721 2.321 ( -16.517 0.000 0.000) 16.517 2.402 ( -16.312 0.000 0.000) 16.312 2.463 ( 1.423 0.000 0.000) 1.423 2.501 ( -1.639 0.000 0.000) 1.639 2.583 ( 8.830 0.000 0.000) 8.830 2.682 ( 8.776 0.000 0.000) 8.776 2.729 ( -3.769 0.000 0.000) 3.769 2.780 ( -1.116 0.000 0.000) 1.116 2.785 ( -2.904 0.000 0.000) 2.904 2.827 ( -5.062 0.000 0.000) 5.062 3.100 ( -3.106 0.000 0.000) 3.106 3.126 ( -7.643 0.000 0.000) 7.643 3.160 ( 6.344 0.000 0.000) 6.344 3.257 ( 2.176 0.000 0.000) 2.176 3.459 ( -1.479 0.000 0.000) 1.479 3.607 ( -11.334 0.000 0.000) 11.334 3.755 ( 3.732 0.000 0.000) 3.732 3.796 ( -0.933 0.000 0.000) 0.933 3.983 ( 1.277 0.000 0.000) 1.277 3.985 ( 6.004 0.000 0.000) 6.004 4.012 ( -1.861 0.000 0.000) 1.861 4.027 ( 2.808 0.000 0.000) 2.808 4.074 ( -1.199 0.000 0.000) 1.199 4.085 ( -0.792 0.000 0.000) 0.792 4.286 ( 1.018 0.000 0.000) 1.018 4.330 ( -1.280 0.000 0.000) 1.280 4.612 ( 3.600 0.000 0.000) 3.600 4.682 ( -3.646 0.000 0.000) 3.646 4.706 ( 9.336 0.000 0.000) 9.336 4.874 ( 5.409 0.000 0.000) 5.409 4.876 ( -8.062 0.000 0.000) 8.062 4.911 ( 0.367 0.000 0.000) 0.367 5.038 ( 8.629 0.000 0.000) 8.629 5.048 ( 5.136 0.000 0.000) 5.136 5.168 ( -6.364 0.000 0.000) 6.364 5.193 ( -7.639 0.000 0.000) 7.639 5.440 ( -0.797 0.000 0.000) 0.797 5.486 ( -4.309 0.000 0.000) 4.309 5.599 ( 1.967 0.000 0.000) 1.967 5.647 ( -2.800 0.000 0.000) 2.800 5.934 ( 7.618 0.000 0.000) 7.618 6.090 ( -8.290 0.000 0.000) 8.290 6.210 ( 1.769 0.000 0.000) 1.769 6.236 ( -1.065 0.000 0.000) 1.065 6.371 ( 1.075 0.000 0.000) 1.075 6.394 ( -1.367 0.000 0.000) 1.367 6.480 ( -0.115 0.000 0.000) 0.115 6.494 ( -1.637 0.000 0.000) 1.637 6.516 ( 1.302 0.000 0.000) 1.302 6.543 ( -1.698 0.000 0.000) 1.698 7.982 ( 0.856 0.000 0.000) 0.856 7.996 ( -0.684 0.000 0.000) 0.684 8.180 ( 0.919 0.000 0.000) 0.919 8.197 ( -0.813 0.000 0.000) 0.813 11.410 ( 0.381 0.000 0.000) 0.381 11.418 ( -0.467 0.000 0.000) 0.467 11.464 ( 0.611 0.000 0.000) 0.611 11.476 ( -0.588 0.000 0.000) 0.588 12.942 ( 0.735 0.000 0.000) 0.735 12.957 ( 1.424 0.000 0.000) 1.424 12.958 ( -0.850 0.000 0.000) 0.850 12.983 ( -1.315 0.000 0.000) 1.315 14.225 ( 0.814 0.000 0.000) 0.814 14.241 ( -0.929 0.000 0.000) 0.929 14.382 ( 0.713 0.000 0.000) 0.713 14.396 ( -0.763 0.000 0.000) 0.763 14.473 ( 1.385 0.000 0.000) 1.385 14.501 ( -1.565 0.000 0.000) 1.565 14.586 ( 1.341 0.000 0.000) 1.341 14.612 ( -1.412 0.000 0.000) 1.412 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 0.000 19.693 0.000) 19.693 0.553 ( 0.000 23.951 0.000) 23.951 0.838 ( 0.000 5.028 0.000) 5.028 0.946 ( 0.000 17.959 0.000) 17.959 1.087 ( 0.000 -22.032 0.000) 22.032 1.543 ( 0.000 -1.443 0.000) 1.443 1.597 ( 0.000 -3.559 0.000) 3.559 1.667 ( 0.000 -24.622 0.000) 24.622 1.796 ( 0.000 7.723 0.000) 7.723 1.895 ( 0.000 7.847 0.000) 7.847 1.957 ( 0.000 -4.396 0.000) 4.396 2.070 ( 0.000 -7.031 0.000) 7.031 2.110 ( 0.000 6.984 0.000) 6.984 2.119 ( 0.000 5.930 0.000) 5.930 2.257 ( 0.000 -4.596 0.000) 4.596 2.269 ( 0.000 -6.310 0.000) 6.310 2.296 ( 0.000 14.625 0.000) 14.625 2.612 ( 0.000 -5.386 0.000) 5.386 2.747 ( 0.000 -2.193 0.000) 2.193 2.750 ( 0.000 7.240 0.000) 7.240 2.826 ( 0.000 -3.658 0.000) 3.658 2.873 ( 0.000 1.472 0.000) 1.472 2.928 ( 0.000 -1.881 0.000) 1.881 2.930 ( 0.000 -7.228 0.000) 7.228 3.050 ( 0.000 -0.074 0.000) 0.074 3.065 ( 0.000 -1.980 0.000) 1.980 3.274 ( 0.000 1.143 0.000) 1.143 3.279 ( 0.000 0.295 0.000) 0.295 3.746 ( 0.000 3.745 0.000) 3.745 3.752 ( 0.000 0.427 0.000) 0.427 3.884 ( 0.000 -1.849 0.000) 1.849 3.887 ( 0.000 6.914 0.000) 6.914 3.937 ( 0.000 0.523 0.000) 0.523 3.939 ( 0.000 -1.885 0.000) 1.885 3.957 ( 0.000 -2.499 0.000) 2.499 4.048 ( 0.000 -2.812 0.000) 2.812 4.085 ( 0.000 2.091 0.000) 2.091 4.143 ( 0.000 7.746 0.000) 7.746 4.188 ( 0.000 -4.883 0.000) 4.883 4.308 ( 0.000 -5.775 0.000) 5.775 4.407 ( 0.000 12.438 0.000) 12.438 4.504 ( 0.000 4.794 0.000) 4.794 4.634 ( 0.000 -6.125 0.000) 6.125 4.648 ( 0.000 -5.264 0.000) 5.264 4.819 ( 0.000 2.167 0.000) 2.167 4.864 ( 0.000 -2.061 0.000) 2.061 4.931 ( 0.000 0.946 0.000) 0.946 4.950 ( 0.000 -1.340 0.000) 1.340 5.282 ( 0.000 0.286 0.000) 0.286 5.324 ( 0.000 -2.690 0.000) 2.690 5.448 ( 0.000 0.693 0.000) 0.693 5.481 ( 0.000 -2.229 0.000) 2.229 5.665 ( 0.000 3.775 0.000) 3.775 5.774 ( 0.000 -5.827 0.000) 5.827 6.065 ( 0.000 1.176 0.000) 1.176 6.100 ( 0.000 -1.691 0.000) 1.691 6.273 ( 0.000 9.445 0.000) 9.445 6.361 ( 0.000 1.968 0.000) 1.968 6.405 ( 0.000 8.108 0.000) 8.108 6.445 ( 0.000 -1.826 0.000) 1.826 6.474 ( 0.000 3.196 0.000) 3.196 6.503 ( 0.000 -6.563 0.000) 6.563 6.565 ( 0.000 -2.666 0.000) 2.666 6.608 ( 0.000 -6.811 0.000) 6.811 7.963 ( 0.000 2.255 0.000) 2.255 8.016 ( 0.000 -1.951 0.000) 1.951 8.073 ( 0.000 4.111 0.000) 4.111 8.172 ( 0.000 -3.695 0.000) 3.695 11.410 ( 0.000 0.822 0.000) 0.822 11.431 ( 0.000 -0.826 0.000) 0.826 11.487 ( 0.000 0.298 0.000) 0.298 11.494 ( 0.000 -0.293 0.000) 0.293 12.907 ( 0.000 0.059 0.000) 0.059 12.909 ( 0.000 -0.064 0.000) 0.064 12.999 ( 0.000 0.650 0.000) 0.650 13.015 ( 0.000 -0.656 0.000) 0.656 14.227 ( 0.000 2.339 0.000) 2.339 14.297 ( 0.000 -3.489 0.000) 3.489 14.436 ( 0.000 0.796 0.000) 0.796 14.459 ( 0.000 -1.091 0.000) 1.091 14.478 ( 0.000 2.568 0.000) 2.568 14.525 ( 0.000 -1.409 0.000) 1.409 14.577 ( 0.000 1.065 0.000) 1.065 14.600 ( 0.000 -0.769 0.000) 0.769 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 12.154 16.060 0.000) 20.141 0.654 ( 9.650 19.458 0.000) 21.720 0.971 ( 11.027 -10.824 0.000) 15.452 1.093 ( 14.962 21.445 0.000) 26.149 1.126 ( 3.906 -20.284 0.000) 20.657 1.456 ( -5.168 -5.845 0.000) 7.802 1.582 ( 2.748 2.137 0.000) 3.481 1.812 ( 5.574 -11.560 0.000) 12.833 1.831 ( 3.799 3.840 0.000) 5.402 1.831 ( -6.450 6.977 0.000) 9.502 1.966 ( -7.911 -2.074 0.000) 8.178 1.986 ( 3.778 -5.277 0.000) 6.490 2.134 ( -0.151 2.405 0.000) 2.410 2.154 ( 5.105 3.692 0.000) 6.300 2.206 ( -2.962 2.509 0.000) 3.882 2.283 ( 2.918 -4.998 0.000) 5.787 2.382 ( 5.295 4.802 0.000) 7.148 2.623 ( 0.997 -4.499 0.000) 4.608 2.696 ( -3.801 10.563 0.000) 11.227 2.742 ( -0.790 -3.641 0.000) 3.725 2.778 ( -4.684 -2.016 0.000) 5.100 2.860 ( -3.078 -0.832 0.000) 3.188 2.871 ( -4.720 -1.036 0.000) 4.832 2.920 ( -0.926 -8.485 0.000) 8.535 3.045 ( 4.229 6.098 0.000) 7.421 3.178 ( -8.195 2.310 0.000) 8.514 3.198 ( 8.625 -6.158 0.000) 10.597 3.233 ( -5.047 -2.571 0.000) 5.664 3.795 ( -11.146 2.728 0.000) 11.475 3.802 ( 4.372 3.070 0.000) 5.342 3.817 ( 4.637 0.121 0.000) 4.639 3.844 ( -10.054 -1.390 0.000) 10.149 3.893 ( -0.010 4.357 0.000) 4.357 3.896 ( 0.537 -0.399 0.000) 0.669 3.975 ( 1.547 -2.214 0.000) 2.701 4.023 ( -1.782 -4.950 0.000) 5.261 4.137 ( 5.687 3.131 0.000) 6.492 4.155 ( 1.059 6.548 0.000) 6.633 4.255 ( 4.985 -4.621 0.000) 6.797 4.308 ( -0.479 -5.804 0.000) 5.824 4.394 ( -0.370 10.948 0.000) 10.955 4.574 ( 6.912 8.747 0.000) 11.148 4.639 ( -0.023 -8.122 0.000) 8.123 4.710 ( 2.322 1.183 0.000) 2.606 4.820 ( 3.685 -2.416 0.000) 4.406 4.874 ( -1.786 5.063 0.000) 5.369 4.890 ( 1.208 -5.467 0.000) 5.599 4.952 ( -1.230 -0.557 0.000) 1.350 5.302 ( 1.350 1.341 0.000) 1.903 5.392 ( 4.467 -7.570 0.000) 8.789 5.420 ( -2.825 0.941 0.000) 2.977 5.460 ( -1.958 -2.806 0.000) 3.421 5.675 ( 1.060 4.201 0.000) 4.333 5.778 ( 0.319 -4.881 0.000) 4.891 5.943 ( -7.826 7.647 0.000) 10.942 6.116 ( -2.016 -8.683 0.000) 8.914 6.267 ( -0.564 8.668 0.000) 8.686 6.366 ( 0.467 1.579 0.000) 1.647 6.387 ( -1.772 7.644 0.000) 7.847 6.451 ( 0.456 -1.908 0.000) 1.962 6.467 ( -0.644 3.025 0.000) 3.092 6.492 ( -0.963 -5.948 0.000) 6.025 6.551 ( -1.127 -1.894 0.000) 2.204 6.575 ( -3.108 -5.862 0.000) 6.635 7.975 ( 1.249 2.824 0.000) 3.088 8.058 ( 2.874 -4.300 0.000) 5.172 8.070 ( -0.289 4.131 0.000) 4.141 8.169 ( -0.228 -3.726 0.000) 3.733 11.412 ( 0.168 0.868 0.000) 0.884 11.434 ( 0.277 -0.867 0.000) 0.911 11.469 ( -1.257 1.262 0.000) 1.781 11.489 ( -0.537 -0.538 0.000) 0.760 12.913 ( 0.637 0.029 0.000) 0.638 12.915 ( 0.601 -0.211 0.000) 0.637 12.994 ( -0.485 0.654 0.000) 0.814 13.010 ( -0.484 -0.660 0.000) 0.819 14.231 ( 0.350 2.355 0.000) 2.381 14.301 ( 0.373 -3.486 0.000) 3.506 14.383 ( -4.708 3.266 0.000) 5.730 14.419 ( -1.831 -0.491 0.000) 1.895 14.483 ( 0.507 2.576 0.000) 2.625 14.531 ( 0.550 -1.431 0.000) 1.533 14.572 ( -0.421 1.594 0.000) 1.649 14.617 ( 0.405 -2.202 0.000) 2.239 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 14.197 10.860 0.000) 17.874 0.873 ( 12.565 12.700 0.000) 17.865 1.171 ( 9.276 -14.162 0.000) 16.929 1.222 ( 5.798 -16.079 0.000) 17.093 1.369 ( 4.872 6.528 0.000) 8.145 1.443 ( 6.801 -0.764 0.000) 6.844 1.666 ( -10.527 6.665 0.000) 12.459 1.700 ( 12.263 7.090 0.000) 14.165 1.799 ( -9.553 -2.704 0.000) 9.928 1.884 ( 4.426 -1.364 0.000) 4.631 1.912 ( 5.077 5.573 0.000) 7.539 2.063 ( 3.504 -5.216 0.000) 6.283 2.099 ( -2.876 3.599 0.000) 4.607 2.167 ( -1.482 0.225 0.000) 1.499 2.335 ( 11.735 -3.191 0.000) 12.162 2.386 ( 9.007 -4.621 0.000) 10.123 2.475 ( 4.204 4.276 0.000) 5.996 2.607 ( -5.880 0.737 0.000) 5.926 2.635 ( -10.269 0.470 0.000) 10.280 2.636 ( -2.428 11.095 0.000) 11.357 2.716 ( -1.111 -8.617 0.000) 8.688 2.779 ( -2.907 0.210 0.000) 2.914 2.802 ( -2.676 -2.180 0.000) 3.451 2.900 ( -1.269 -10.438 0.000) 10.515 3.022 ( -7.228 2.886 0.000) 7.783 3.116 ( -6.391 -5.027 0.000) 8.131 3.163 ( 5.475 5.513 0.000) 7.769 3.287 ( -4.103 -4.083 0.000) 5.788 3.590 ( -8.072 2.087 0.000) 8.337 3.687 ( -0.736 -3.990 0.000) 4.057 3.852 ( 1.126 2.627 0.000) 2.858 3.881 ( -1.561 2.085 0.000) 2.605 3.896 ( 0.278 3.222 0.000) 3.234 3.904 ( 2.316 1.710 0.000) 2.879 3.990 ( -1.661 -4.244 0.000) 4.558 4.000 ( 1.244 -0.536 0.000) 1.355 4.174 ( 0.971 6.403 0.000) 6.477 4.255 ( 0.872 7.948 0.000) 7.995 4.276 ( 2.168 1.752 0.000) 2.787 4.299 ( -0.425 -3.103 0.000) 3.132 4.473 ( 7.689 -1.686 0.000) 7.872 4.627 ( -0.619 -9.206 0.000) 9.227 4.648 ( -0.039 8.089 0.000) 8.089 4.774 ( 4.383 1.519 0.000) 4.638 4.895 ( 3.304 1.952 0.000) 3.838 4.898 ( 2.011 -4.395 0.000) 4.833 4.920 ( -1.595 0.169 0.000) 1.604 4.930 ( 4.350 -3.946 0.000) 5.873 5.323 ( 0.614 4.268 0.000) 4.312 5.347 ( -4.538 2.133 0.000) 5.014 5.422 ( -1.580 -4.554 0.000) 4.821 5.435 ( 0.089 -5.371 0.000) 5.372 5.697 ( 0.782 4.646 0.000) 4.711 5.791 ( 1.540 -3.589 0.000) 3.905 5.809 ( -5.984 8.257 0.000) 10.197 6.040 ( -5.201 -11.268 0.000) 12.410 6.258 ( -0.156 6.609 0.000) 6.611 6.344 ( -2.616 6.019 0.000) 6.562 6.377 ( 0.728 0.066 0.000) 0.731 6.450 ( -0.810 -2.663 0.000) 2.783 6.452 ( -0.973 2.013 0.000) 2.235 6.484 ( 0.520 -3.065 0.000) 3.108 6.498 ( -3.863 -2.827 0.000) 4.787 6.539 ( -0.900 -2.480 0.000) 2.639 8.003 ( 1.558 3.414 0.000) 3.752 8.062 ( -0.577 4.152 0.000) 4.192 8.101 ( 1.749 -4.450 0.000) 4.782 8.162 ( -0.533 -3.795 0.000) 3.832 11.417 ( 0.331 0.978 0.000) 1.033 11.441 ( 0.480 -0.960 0.000) 1.074 11.449 ( -0.873 1.408 0.000) 1.656 11.477 ( -0.710 -0.860 0.000) 1.115 12.929 ( 0.817 -0.037 0.000) 0.817 12.930 ( 1.072 -0.112 0.000) 1.078 12.981 ( -0.830 0.625 0.000) 1.038 12.997 ( -0.918 -0.635 0.000) 1.116 14.240 ( 0.675 2.410 0.000) 2.503 14.311 ( 0.711 -3.463 0.000) 3.535 14.316 ( -2.540 3.502 0.000) 4.326 14.383 ( -1.892 -2.179 0.000) 2.886 14.497 ( 0.921 2.587 0.000) 2.746 14.545 ( 0.992 -1.493 0.000) 1.792 14.559 ( -0.890 2.149 0.000) 2.326 14.611 ( -0.824 -2.020 0.000) 2.182 ======================= Grid point 10 (8/40) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 10.330 7.182 0.000) 12.581 1.117 ( 11.383 6.503 0.000) 13.110 1.275 ( -1.492 -2.343 0.000) 2.778 1.305 ( 0.160 -7.613 0.000) 7.615 1.389 ( 4.499 -0.419 0.000) 4.518 1.473 ( -7.322 3.798 0.000) 8.248 1.518 ( 0.500 -6.478 0.000) 6.497 1.613 ( -9.417 -4.392 0.000) 10.391 1.972 ( 4.852 6.054 0.000) 7.758 2.041 ( -3.233 4.659 0.000) 5.671 2.047 ( 18.650 3.076 0.000) 18.902 2.080 ( 12.866 2.923 0.000) 13.194 2.123 ( 4.248 -4.194 0.000) 5.970 2.143 ( -1.256 -2.291 0.000) 2.612 2.371 ( -15.239 2.599 0.000) 15.459 2.404 ( -15.528 -0.312 0.000) 15.531 2.525 ( 6.888 2.134 0.000) 7.211 2.539 ( 1.871 6.034 0.000) 6.318 2.583 ( 7.267 -1.193 0.000) 7.364 2.631 ( 4.876 4.076 0.000) 6.355 2.694 ( -2.657 -4.288 0.000) 5.044 2.732 ( -3.498 0.555 0.000) 3.541 2.797 ( 1.913 -3.660 0.000) 4.130 2.854 ( -3.725 -4.500 0.000) 5.842 2.970 ( 3.466 -5.287 0.000) 6.321 3.024 ( -2.235 -5.637 0.000) 6.064 3.087 ( -9.995 -1.422 0.000) 10.096 3.126 ( -9.532 -6.080 0.000) 11.306 3.594 ( 8.179 10.751 0.000) 13.509 3.775 ( -8.844 10.815 0.000) 13.971 3.809 ( 7.233 -2.666 0.000) 7.708 3.860 ( -0.269 2.763 0.000) 2.776 3.916 ( 3.137 -2.366 0.000) 3.929 3.937 ( 1.229 -2.233 0.000) 2.549 3.962 ( -1.306 -3.223 0.000) 3.478 4.004 ( -2.410 -4.742 0.000) 5.319 4.190 ( 0.694 7.298 0.000) 7.330 4.209 ( -1.893 8.585 0.000) 8.791 4.293 ( 0.109 -0.793 0.000) 0.800 4.310 ( -1.021 -0.827 0.000) 1.314 4.619 ( 5.750 -3.473 0.000) 6.718 4.642 ( 3.026 -4.211 0.000) 5.185 4.642 ( 0.018 2.641 0.000) 2.641 4.755 ( -4.948 -5.736 0.000) 7.575 4.911 ( 1.248 1.465 0.000) 1.924 4.944 ( -0.704 1.636 0.000) 1.781 4.974 ( 4.049 -3.356 0.000) 5.259 4.995 ( 2.874 -3.178 0.000) 4.284 5.278 ( -1.441 6.356 0.000) 6.518 5.307 ( -2.569 7.368 0.000) 7.803 5.412 ( 0.339 -4.657 0.000) 4.670 5.421 ( -0.687 -2.385 0.000) 2.482 5.699 ( 0.055 6.048 0.000) 6.049 5.724 ( -2.909 6.835 0.000) 7.428 5.848 ( 4.228 -6.384 0.000) 7.657 5.939 ( -5.222 -10.364 0.000) 11.606 6.265 ( 0.970 4.863 0.000) 4.959 6.296 ( -2.239 4.802 0.000) 5.298 6.393 ( 1.059 -3.395 0.000) 3.556 6.423 ( -2.091 -4.908 0.000) 5.335 6.437 ( -0.136 1.066 0.000) 1.074 6.447 ( -1.196 3.668 0.000) 3.858 6.501 ( 1.093 -2.162 0.000) 2.423 6.521 ( -0.977 -2.109 0.000) 2.324 8.029 ( 1.201 3.811 0.000) 3.996 8.049 ( -0.858 4.066 0.000) 4.156 8.128 ( 1.251 -4.023 0.000) 4.213 8.149 ( -0.906 -3.868 0.000) 3.972 11.425 ( 0.485 1.106 0.000) 1.208 11.435 ( -0.638 1.241 0.000) 1.396 11.452 ( 0.596 -1.035 0.000) 1.195 11.464 ( -0.668 -1.022 0.000) 1.221 12.945 ( 0.948 0.260 0.000) 0.982 12.953 ( 1.280 -0.325 0.000) 1.321 12.964 ( -0.979 0.499 0.000) 1.099 12.977 ( -1.210 -0.523 0.000) 1.318 14.256 ( 1.003 2.541 0.000) 2.732 14.279 ( -1.482 2.858 0.000) 3.219 14.328 ( 1.038 -3.361 0.000) 3.518 14.351 ( -1.436 -3.038 0.000) 3.361 14.517 ( 1.164 2.564 0.000) 2.816 14.540 ( -1.171 2.447 0.000) 2.712 14.567 ( 1.240 -1.596 0.000) 2.021 14.591 ( -1.227 -1.758 0.000) 2.144 ======================= Grid point 21 (9/40) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 0.000 0.000 17.496) 17.496 0.466 ( 0.000 0.000 23.883) 23.883 0.702 ( 0.000 0.000 35.191) 35.191 1.138 ( 0.000 0.000 7.414) 7.414 1.475 ( 0.000 0.000 3.314) 3.314 1.569 ( 0.000 0.000 -10.140) 10.140 1.652 ( 0.000 0.000 1.901) 1.901 1.685 ( 0.000 0.000 -2.285) 2.285 1.693 ( 0.000 0.000 10.346) 10.346 1.952 ( 0.000 0.000 0.959) 0.959 1.976 ( 0.000 0.000 3.462) 3.462 2.039 ( 0.000 0.000 -3.905) 3.905 2.061 ( 0.000 0.000 5.341) 5.341 2.178 ( 0.000 0.000 0.413) 0.413 2.294 ( 0.000 0.000 -1.346) 1.346 2.299 ( 0.000 0.000 12.165) 12.165 2.400 ( 0.000 0.000 1.857) 1.857 2.434 ( 0.000 0.000 -4.720) 4.720 2.570 ( 0.000 0.000 -0.653) 0.653 2.792 ( 0.000 0.000 -6.647) 6.647 2.851 ( 0.000 0.000 -8.505) 8.505 2.871 ( 0.000 0.000 -0.744) 0.744 2.969 ( 0.000 0.000 5.372) 5.372 2.999 ( 0.000 0.000 -6.595) 6.595 3.003 ( 0.000 0.000 -1.966) 1.966 3.042 ( 0.000 0.000 1.159) 1.159 3.201 ( 0.000 0.000 -8.430) 8.430 3.353 ( 0.000 0.000 8.334) 8.334 3.714 ( 0.000 0.000 3.419) 3.419 3.727 ( 0.000 0.000 -12.953) 12.953 3.771 ( 0.000 0.000 2.231) 2.231 3.791 ( 0.000 0.000 0.117) 0.117 3.854 ( 0.000 0.000 -4.498) 4.498 4.008 ( 0.000 0.000 -0.251) 0.251 4.067 ( 0.000 0.000 -2.397) 2.397 4.096 ( 0.000 0.000 7.579) 7.579 4.158 ( 0.000 0.000 -1.508) 1.508 4.201 ( 0.000 0.000 -0.987) 0.987 4.239 ( 0.000 0.000 -0.610) 0.610 4.269 ( 0.000 0.000 2.695) 2.695 4.360 ( 0.000 0.000 5.254) 5.254 4.580 ( 0.000 0.000 7.860) 7.860 4.646 ( 0.000 0.000 -5.388) 5.388 4.735 ( 0.000 0.000 3.799) 3.799 4.753 ( 0.000 0.000 -0.749) 0.749 4.796 ( 0.000 0.000 1.682) 1.682 4.954 ( 0.000 0.000 3.645) 3.645 5.179 ( 0.000 0.000 0.813) 0.813 5.219 ( 0.000 0.000 -5.848) 5.848 5.276 ( 0.000 0.000 -1.474) 1.474 5.511 ( 0.000 0.000 -1.146) 1.146 5.538 ( 0.000 0.000 0.611) 0.611 5.609 ( 0.000 0.000 0.084) 0.084 5.727 ( 0.000 0.000 -0.773) 0.773 6.043 ( 0.000 0.000 -2.566) 2.566 6.074 ( 0.000 0.000 -5.240) 5.240 6.141 ( 0.000 0.000 2.580) 2.580 6.288 ( 0.000 0.000 -0.065) 0.065 6.325 ( 0.000 0.000 -0.561) 0.561 6.444 ( 0.000 0.000 1.583) 1.583 6.511 ( 0.000 0.000 -1.491) 1.491 6.575 ( 0.000 0.000 -1.420) 1.420 6.601 ( 0.000 0.000 0.233) 0.233 6.657 ( 0.000 0.000 -2.391) 2.391 7.954 ( 0.000 0.000 1.934) 1.934 7.961 ( 0.000 0.000 -2.868) 2.868 8.098 ( 0.000 0.000 2.843) 2.843 8.220 ( 0.000 0.000 -3.216) 3.216 11.396 ( 0.000 0.000 -0.211) 0.211 11.435 ( 0.000 0.000 -0.601) 0.601 11.446 ( 0.000 0.000 0.830) 0.830 11.503 ( 0.000 0.000 0.392) 0.392 12.907 ( 0.000 0.000 0.092) 0.092 12.910 ( 0.000 0.000 0.026) 0.026 12.988 ( 0.000 0.000 -0.196) 0.196 13.022 ( 0.000 0.000 -0.354) 0.354 14.200 ( 0.000 0.000 0.096) 0.096 14.283 ( 0.000 0.000 0.494) 0.494 14.341 ( 0.000 0.000 -1.550) 1.550 14.428 ( 0.000 0.000 -0.010) 0.010 14.440 ( 0.000 0.000 1.076) 1.076 14.563 ( 0.000 0.000 0.154) 0.154 14.608 ( 0.000 0.000 -0.060) 0.060 14.682 ( 0.000 0.000 -0.291) 0.291 ======================= Grid point 22 (10/40) ======================= q-point: ( 0.14 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 12.257 0.000 8.761) 15.067 0.599 ( 12.146 0.000 18.238) 21.912 0.999 ( 22.714 0.000 24.272) 33.243 1.229 ( 10.218 0.000 5.330) 11.525 1.479 ( -5.906 0.000 -4.133) 7.209 1.501 ( 1.521 0.000 4.686) 4.927 1.652 ( 2.156 0.000 -1.641) 2.710 1.699 ( 0.395 0.000 10.723) 10.730 1.782 ( 1.548 0.000 3.335) 3.676 1.917 ( -0.221 0.000 -4.889) 4.894 1.945 ( -2.934 0.000 3.362) 4.462 1.976 ( -6.263 0.000 2.522) 6.752 2.069 ( 1.057 0.000 -1.760) 2.053 2.180 ( -0.199 0.000 0.544) 0.579 2.324 ( 3.093 0.000 -2.220) 3.807 2.345 ( 4.983 0.000 9.915) 11.097 2.428 ( 0.878 0.000 -3.972) 4.068 2.453 ( 2.866 0.000 1.270) 3.135 2.577 ( 0.957 0.000 -0.050) 0.959 2.767 ( -4.829 0.000 -10.345) 11.416 2.785 ( -4.632 0.000 -3.235) 5.650 2.859 ( -1.644 0.000 0.161) 1.652 2.901 ( -5.548 0.000 0.679) 5.589 2.965 ( 1.317 0.000 0.286) 1.347 3.042 ( -2.742 0.000 -8.935) 9.346 3.089 ( 3.878 0.000 4.137) 5.670 3.195 ( 0.549 0.000 -6.037) 6.062 3.360 ( 1.133 0.000 5.599) 5.712 3.687 ( -4.275 0.000 -9.295) 10.231 3.737 ( 1.435 0.000 -0.448) 1.503 3.759 ( -3.204 0.000 0.305) 3.218 3.814 ( -4.042 0.000 -7.002) 8.085 3.821 ( 0.673 0.000 3.399) 3.465 3.940 ( -1.878 0.000 1.538) 2.428 4.041 ( -0.746 0.000 -2.408) 2.521 4.050 ( -1.585 0.000 7.461) 7.627 4.154 ( -2.953 0.000 3.821) 4.829 4.222 ( 3.762 0.000 0.735) 3.833 4.272 ( 0.495 0.000 10.150) 10.162 4.321 ( 4.666 0.000 -1.464) 4.891 4.365 ( 3.947 0.000 -5.083) 6.435 4.552 ( -3.383 0.000 7.147) 7.907 4.623 ( -0.989 0.000 -4.111) 4.228 4.742 ( 0.214 0.000 -1.528) 1.543 4.776 ( 4.560 0.000 3.282) 5.618 4.867 ( 4.593 0.000 0.630) 4.636 4.951 ( 0.073 0.000 3.804) 3.805 5.094 ( -1.480 0.000 7.239) 7.388 5.272 ( -0.643 0.000 -1.635) 1.757 5.331 ( 3.609 0.000 -10.009) 10.640 5.419 ( -4.750 0.000 -1.871) 5.106 5.600 ( -0.745 0.000 0.423) 0.857 5.654 ( 3.962 0.000 -0.508) 3.994 5.720 ( -0.829 0.000 -0.572) 1.007 5.906 ( -7.076 0.000 1.146) 7.168 6.152 ( 1.062 0.000 1.891) 2.169 6.156 ( 1.573 0.000 -9.870) 9.994 6.281 ( -0.715 0.000 0.294) 0.773 6.331 ( 0.640 0.000 -0.603) 0.879 6.443 ( -0.241 0.000 1.259) 1.282 6.502 ( -0.905 0.000 -1.425) 1.689 6.555 ( -3.119 0.000 2.228) 3.833 6.559 ( -1.529 0.000 -1.387) 2.064 6.630 ( -2.377 0.000 -1.343) 2.730 7.953 ( 0.675 0.000 0.916) 1.137 7.989 ( 1.139 0.000 -2.296) 2.563 8.119 ( 1.467 0.000 0.159) 1.475 8.209 ( -0.897 0.000 -2.473) 2.630 11.398 ( 0.204 0.000 -0.134) 0.244 11.438 ( 0.367 0.000 -0.505) 0.624 11.443 ( -0.260 0.000 0.766) 0.809 11.499 ( -0.344 0.000 0.386) 0.517 12.914 ( 0.668 0.000 0.054) 0.670 12.917 ( 0.559 0.000 -0.245) 0.610 12.984 ( -0.435 0.000 -0.159) 0.463 13.016 ( -0.518 0.000 -0.299) 0.598 14.203 ( 0.324 0.000 0.094) 0.337 14.277 ( -0.612 0.000 0.407) 0.735 14.345 ( 0.461 0.000 -1.410) 1.484 14.422 ( -0.543 0.000 -0.065) 0.547 14.446 ( 0.515 0.000 1.007) 1.131 14.552 ( -1.067 0.000 0.222) 1.090 14.588 ( -1.133 0.000 1.491) 1.873 14.662 ( -1.270 0.000 0.279) 1.300 ======================= Grid point 23 (11/40) ======================= q-point: ( 0.29 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 18.716 0.000 1.066) 18.746 0.860 ( 14.471 0.000 12.178) 18.913 1.342 ( 8.814 0.000 8.035) 11.927 1.413 ( -0.708 0.000 -1.170) 1.368 1.505 ( 8.250 0.000 2.494) 8.619 1.539 ( 11.518 0.000 10.548) 15.618 1.608 ( -8.517 0.000 4.549) 9.656 1.743 ( 6.891 0.000 11.013) 12.992 1.792 ( 3.677 0.000 -0.753) 3.753 1.820 ( -8.637 0.000 2.935) 9.122 1.891 ( -1.166 0.000 2.621) 2.869 1.967 ( 0.828 0.000 -4.723) 4.795 2.107 ( 3.550 0.000 -1.285) 3.775 2.175 ( 0.024 0.000 1.050) 1.050 2.404 ( 4.683 0.000 -2.973) 5.547 2.433 ( 0.192 0.000 -2.438) 2.446 2.476 ( 7.922 0.000 2.394) 8.276 2.499 ( 1.225 0.000 -0.417) 1.294 2.559 ( -7.685 0.000 -2.381) 8.046 2.592 ( -7.354 0.000 -3.384) 8.095 2.736 ( -1.680 0.000 -2.643) 3.132 2.813 ( -2.958 0.000 -1.356) 3.253 2.823 ( -2.126 0.000 1.156) 2.420 2.941 ( -6.224 0.000 -3.691) 7.236 3.029 ( 4.809 0.000 -2.514) 5.427 3.168 ( -3.436 0.000 -3.078) 4.613 3.176 ( 5.250 0.000 4.507) 6.919 3.348 ( -6.842 0.000 2.241) 7.200 3.567 ( -7.691 0.000 -3.838) 8.595 3.651 ( -1.180 0.000 -0.867) 1.464 3.719 ( -5.801 0.000 -5.740) 8.160 3.790 ( 2.096 0.000 -1.477) 2.564 3.809 ( 0.679 0.000 -1.820) 1.942 3.991 ( 3.073 0.000 0.200) 3.079 4.049 ( 0.945 0.000 7.859) 7.915 4.064 ( 2.673 0.000 0.615) 2.742 4.110 ( -1.666 0.000 1.759) 2.422 4.206 ( -4.850 0.000 11.176) 12.183 4.312 ( 3.535 0.000 1.367) 3.790 4.368 ( 0.347 0.000 2.218) 2.245 4.472 ( 4.740 0.000 -6.979) 8.436 4.550 ( 5.267 0.000 2.562) 5.857 4.639 ( 1.435 0.000 -5.896) 6.068 4.764 ( 3.203 0.000 -0.249) 3.213 4.897 ( 7.604 0.000 1.999) 7.863 4.923 ( 1.392 0.000 1.956) 2.401 4.981 ( 3.005 0.000 1.431) 3.328 5.034 ( -5.697 0.000 3.439) 6.654 5.241 ( -2.934 0.000 -1.662) 3.372 5.313 ( -5.936 0.000 -1.026) 6.024 5.391 ( 2.075 0.000 -5.994) 6.343 5.591 ( -0.034 0.000 0.869) 0.870 5.648 ( -4.388 0.000 3.747) 5.770 5.692 ( -2.036 0.000 -0.298) 2.058 5.832 ( 0.360 0.000 -0.746) 0.828 6.128 ( -4.012 0.000 -8.534) 9.430 6.179 ( 1.744 0.000 0.695) 1.877 6.265 ( -0.922 0.000 0.870) 1.268 6.347 ( 1.037 0.000 -0.514) 1.158 6.429 ( -1.225 0.000 0.891) 1.515 6.481 ( -1.097 0.000 -1.255) 1.667 6.518 ( -0.685 0.000 1.388) 1.547 6.522 ( -2.204 0.000 -1.210) 2.515 6.582 ( -2.425 0.000 -0.339) 2.449 7.971 ( 1.058 0.000 0.812) 1.334 8.000 ( 0.196 0.000 -0.784) 0.808 8.141 ( 0.926 0.000 -1.472) 1.739 8.192 ( -0.944 0.000 -2.273) 2.461 11.404 ( 0.396 0.000 0.064) 0.401 11.435 ( -0.515 0.000 0.674) 0.848 11.449 ( 0.676 0.000 -0.324) 0.749 11.490 ( -0.585 0.000 0.324) 0.669 12.928 ( 0.627 0.000 -0.167) 0.648 12.931 ( 1.156 0.000 -0.034) 1.157 12.973 ( -0.752 0.000 -0.074) 0.755 13.003 ( -0.940 0.000 -0.265) 0.976 14.212 ( 0.613 0.000 0.100) 0.621 14.262 ( -0.929 0.000 0.284) 0.972 14.357 ( 0.760 0.000 -1.139) 1.369 14.409 ( -0.864 0.000 -0.240) 0.897 14.459 ( 0.886 0.000 0.853) 1.230 14.530 ( -1.275 0.000 0.127) 1.281 14.579 ( 0.156 0.000 1.117) 1.128 14.638 ( -1.313 0.000 0.053) 1.314 ======================= Grid point 24 (12/40) ======================= q-point: ( 0.43 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 16.296 0.000 2.399) 16.472 1.127 ( 13.542 0.000 8.695) 16.093 1.295 ( -10.089 0.000 5.410) 11.448 1.364 ( -10.403 0.000 4.666) 11.402 1.502 ( 4.086 0.000 2.556) 4.819 1.595 ( 4.823 0.000 3.027) 5.694 1.646 ( -9.238 0.000 1.711) 9.395 1.666 ( -1.800 0.000 5.614) 5.896 1.876 ( 4.278 0.000 -2.133) 4.780 1.944 ( -2.727 0.000 -2.787) 3.899 2.003 ( 13.769 0.000 0.773) 13.791 2.038 ( 17.980 0.000 3.599) 18.337 2.173 ( 2.347 0.000 1.401) 2.733 2.185 ( 0.638 0.000 2.235) 2.325 2.307 ( -14.673 0.000 -1.612) 14.761 2.355 ( -11.473 0.000 -3.210) 11.914 2.444 ( 1.337 0.000 -1.625) 2.104 2.483 ( -2.133 0.000 -1.833) 2.812 2.612 ( 7.618 0.000 1.435) 7.752 2.633 ( 7.559 0.000 -3.985) 8.545 2.727 ( -1.654 0.000 -0.842) 1.856 2.746 ( -4.436 0.000 -4.059) 6.013 2.792 ( -0.684 0.000 1.780) 1.907 2.846 ( -3.872 0.000 1.522) 4.160 3.103 ( -2.245 0.000 -0.071) 2.246 3.134 ( 6.235 0.000 -2.737) 6.809 3.150 ( -8.808 0.000 3.035) 9.317 3.235 ( -1.955 0.000 -1.410) 2.410 3.477 ( 1.458 0.000 1.963) 2.445 3.591 ( -7.643 0.000 -0.391) 7.653 3.704 ( 3.722 0.000 -3.885) 5.380 3.762 ( -2.512 0.000 -2.935) 3.863 3.915 ( 7.348 0.000 -4.967) 8.869 4.014 ( -1.249 0.000 -3.739) 3.942 4.076 ( -0.841 0.000 1.255) 1.511 4.076 ( 1.930 0.000 8.507) 8.723 4.087 ( -1.821 0.000 0.764) 1.975 4.125 ( -3.422 0.000 9.698) 10.284 4.342 ( 2.897 0.000 3.963) 4.909 4.392 ( -0.628 0.000 4.497) 4.541 4.548 ( 3.850 0.000 -6.162) 7.266 4.618 ( -3.127 0.000 -5.890) 6.669 4.704 ( 9.756 0.000 0.343) 9.762 4.867 ( 5.619 0.000 -0.738) 5.668 4.889 ( -9.223 0.000 1.285) 9.312 4.931 ( -1.078 0.000 1.301) 1.690 5.044 ( 7.677 0.000 0.547) 7.697 5.051 ( 4.819 0.000 0.250) 4.826 5.158 ( -5.670 0.000 -0.853) 5.734 5.186 ( -7.266 0.000 -0.670) 7.297 5.434 ( 3.515 0.000 0.318) 3.530 5.534 ( -6.473 0.000 3.208) 7.224 5.605 ( 1.618 0.000 0.587) 1.721 5.647 ( -2.555 0.000 0.012) 2.555 5.903 ( 5.984 0.000 -2.888) 6.644 6.025 ( -6.390 0.000 -5.858) 8.669 6.214 ( 1.861 0.000 0.307) 1.887 6.245 ( -1.312 0.000 0.749) 1.510 6.370 ( 1.410 0.000 -0.051) 1.411 6.400 ( -1.684 0.000 0.558) 1.774 6.469 ( -0.010 0.000 -1.016) 1.016 6.484 ( -1.579 0.000 -0.965) 1.851 6.521 ( 0.809 0.000 0.340) 0.877 6.544 ( -1.589 0.000 -0.013) 1.589 7.989 ( 0.763 0.000 0.736) 1.061 7.999 ( -0.304 0.000 0.293) 0.422 8.157 ( 0.857 0.000 -2.129) 2.295 8.174 ( -0.917 0.000 -2.386) 2.556 11.413 ( 0.543 0.000 0.310) 0.626 11.424 ( -0.601 0.000 0.529) 0.801 11.463 ( 0.779 0.000 -0.085) 0.784 11.478 ( -0.731 0.000 0.159) 0.748 12.941 ( 0.762 0.000 -0.096) 0.768 12.953 ( 0.455 0.000 -0.226) 0.508 12.960 ( 0.064 0.000 0.054) 0.084 12.982 ( -1.261 0.000 -0.188) 1.275 14.226 ( 0.841 0.000 0.132) 0.851 14.243 ( -0.972 0.000 0.195) 0.991 14.373 ( 0.924 0.000 -0.834) 1.245 14.391 ( -0.968 0.000 -0.518) 1.097 14.479 ( 1.218 0.000 0.591) 1.354 14.504 ( -1.395 0.000 0.313) 1.430 14.591 ( 0.980 0.000 0.416) 1.064 14.613 ( -1.308 0.000 0.078) 1.311 ======================= Grid point 28 (13/40) ======================= q-point: ( 0.00 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 16.116 9.854) 18.890 0.594 ( 0.000 17.031 9.021) 19.273 0.937 ( 0.000 -12.777 7.271) 14.701 1.072 ( 0.000 -21.576 -0.524) 21.583 1.191 ( 0.000 26.257 21.619) 34.012 1.600 ( 0.000 -1.296 4.700) 4.875 1.646 ( 0.000 -1.256 4.617) 4.784 1.740 ( 0.000 -10.098 4.863) 11.208 1.792 ( 0.000 6.157 1.122) 6.259 1.937 ( 0.000 3.035 4.709) 5.602 1.937 ( 0.000 -4.702 -1.483) 4.930 2.052 ( 0.000 -0.629 -1.212) 1.366 2.122 ( 0.000 -1.022 0.609) 1.189 2.151 ( 0.000 5.520 3.112) 6.336 2.203 ( 0.000 -2.735 -1.550) 3.144 2.299 ( 0.000 -6.277 2.483) 6.750 2.386 ( 0.000 8.810 6.530) 10.966 2.568 ( 0.000 3.561 -5.852) 6.851 2.668 ( 0.000 4.838 -2.867) 5.624 2.770 ( 0.000 -3.936 0.203) 3.941 2.795 ( 0.000 -4.660 -7.888) 9.162 2.822 ( 0.000 -3.865 -2.362) 4.530 2.867 ( 0.000 0.394 -1.459) 1.511 2.959 ( 0.000 -5.344 -0.157) 5.347 3.005 ( 0.000 0.183 -5.442) 5.445 3.006 ( 0.000 -0.073 -2.518) 2.519 3.224 ( 0.000 2.060 -5.633) 5.998 3.302 ( 0.000 -4.261 2.140) 4.768 3.759 ( 0.000 5.874 -5.415) 7.989 3.793 ( 0.000 0.729 2.911) 3.001 3.807 ( 0.000 1.927 2.178) 2.908 3.875 ( 0.000 3.494 0.386) 3.515 3.914 ( 0.000 3.304 -3.730) 4.983 3.945 ( 0.000 -1.810 1.264) 2.207 3.971 ( 0.000 -3.653 1.193) 3.842 4.044 ( 0.000 -4.297 -3.266) 5.397 4.067 ( 0.000 -1.113 0.684) 1.307 4.164 ( 0.000 -5.977 -0.212) 5.980 4.265 ( 0.000 5.563 7.211) 9.107 4.351 ( 0.000 0.094 0.241) 0.259 4.493 ( 0.000 12.494 4.293) 13.211 4.528 ( 0.000 -0.006 6.027) 6.027 4.607 ( 0.000 -5.052 -1.086) 5.168 4.731 ( 0.000 -3.074 5.800) 6.564 4.775 ( 0.000 1.273 -6.054) 6.187 4.850 ( 0.000 -0.145 3.240) 3.243 4.942 ( 0.000 1.528 0.712) 1.686 5.051 ( 0.000 -6.310 5.593) 8.432 5.240 ( 0.000 2.347 -3.021) 3.825 5.307 ( 0.000 -1.826 -1.487) 2.355 5.447 ( 0.000 -1.000 0.028) 1.001 5.477 ( 0.000 -2.862 -0.578) 2.920 5.671 ( 0.000 3.785 0.476) 3.815 5.787 ( 0.000 -5.975 1.049) 6.066 5.903 ( 0.000 5.901 -9.456) 11.146 6.028 ( 0.000 -3.772 -6.349) 7.385 6.321 ( 0.000 2.226 -2.162) 3.103 6.323 ( 0.000 4.882 1.266) 5.044 6.417 ( 0.000 5.113 -0.058) 5.114 6.424 ( 0.000 -2.093 -1.596) 2.632 6.500 ( 0.000 3.451 2.075) 4.027 6.512 ( 0.000 -2.029 0.270) 2.047 6.584 ( 0.000 -2.520 1.526) 2.946 6.621 ( 0.000 -5.360 -0.139) 5.362 7.973 ( 0.000 1.249 0.860) 1.517 7.981 ( 0.000 0.905 -2.327) 2.497 8.102 ( 0.000 0.913 1.736) 1.962 8.157 ( 0.000 -3.411 -1.587) 3.763 11.407 ( 0.000 0.760 -0.284) 0.812 11.426 ( 0.000 -0.708 -0.476) 0.853 11.477 ( 0.000 1.240 -0.350) 1.288 11.496 ( 0.000 -0.545 0.201) 0.581 12.907 ( 0.000 0.042 0.058) 0.072 12.909 ( 0.000 -0.062 0.030) 0.069 12.996 ( 0.000 0.636 -0.221) 0.673 13.013 ( 0.000 -0.663 -0.270) 0.716 14.228 ( 0.000 2.270 0.019) 2.270 14.294 ( 0.000 -3.147 -0.410) 3.174 14.367 ( 0.000 3.100 -3.802) 4.906 14.402 ( 0.000 -0.711 -2.005) 2.127 14.507 ( 0.000 3.347 1.717) 3.761 14.564 ( 0.000 -0.481 0.557) 0.736 14.600 ( 0.000 -0.570 0.046) 0.572 14.611 ( 0.000 -2.982 2.173) 3.690 ======================= Grid point 29 (14/40) ======================= q-point: ( 0.14 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 8.897 17.697 2.948) 20.026 0.728 ( 10.679 11.988 10.810) 19.355 1.023 ( 8.545 -13.580 4.477) 16.658 1.111 ( 3.930 -19.514 -0.043) 19.906 1.310 ( 10.812 17.649 18.162) 27.537 1.535 ( -3.587 -2.188 7.417) 8.525 1.667 ( 4.189 2.802 7.080) 8.691 1.799 ( -0.289 6.162 -0.407) 6.182 1.846 ( 1.809 -0.724 2.001) 2.793 1.895 ( 0.424 -4.123 3.678) 5.541 1.953 ( -0.500 -2.322 0.136) 2.379 2.008 ( -3.956 -2.246 2.261) 5.080 2.092 ( 0.084 4.376 -2.183) 4.891 2.179 ( 0.800 1.366 0.366) 1.625 2.224 ( 3.033 -3.429 1.672) 4.874 2.299 ( 1.318 -4.937 2.427) 5.657 2.431 ( 3.756 5.995 4.715) 8.502 2.570 ( 0.145 5.384 -5.838) 7.943 2.660 ( -0.988 3.165 -1.642) 3.700 2.743 ( -4.801 -3.713 -6.289) 8.740 2.772 ( -0.927 -3.452 0.073) 3.575 2.796 ( -1.921 -4.435 -0.929) 4.922 2.807 ( -5.268 1.184 -4.223) 6.854 2.940 ( -1.611 -7.802 -1.185) 8.054 3.033 ( 3.698 2.371 -1.396) 4.609 3.058 ( 1.196 0.431 -6.786) 6.904 3.190 ( -2.439 1.673 -2.420) 3.822 3.299 ( 0.724 -5.702 3.812) 6.897 3.734 ( -5.950 5.464 -5.536) 9.793 3.763 ( -1.881 2.471 -2.843) 4.210 3.802 ( -7.319 -1.368 -1.936) 7.693 3.864 ( 3.454 3.157 4.787) 6.694 3.874 ( 0.011 1.454 -2.339) 2.754 3.913 ( -3.435 -0.920 1.577) 3.890 3.977 ( -0.652 -2.510 -0.013) 2.593 3.997 ( 0.623 -3.330 0.209) 3.394 4.134 ( 5.603 -0.657 -0.934) 5.718 4.209 ( 3.851 -3.033 0.850) 4.975 4.288 ( 1.827 4.729 6.289) 8.078 4.408 ( 3.581 -0.887 2.134) 4.262 4.470 ( -3.860 6.942 7.626) 11.011 4.555 ( 5.139 8.303 -0.407) 9.773 4.633 ( 0.438 -4.073 -1.836) 4.489 4.735 ( -0.366 -2.820 2.426) 3.737 4.788 ( 2.665 3.013 -2.582) 4.779 4.856 ( 1.927 -1.087 2.704) 3.494 4.951 ( -0.023 -0.721 0.709) 1.011 5.012 ( -2.591 -5.782 6.167) 8.842 5.269 ( 2.030 1.202 -3.041) 3.848 5.321 ( 0.874 -1.903 -4.211) 4.703 5.415 ( -2.835 0.838 -0.660) 3.029 5.483 ( 0.370 -5.428 0.832) 5.504 5.684 ( 1.181 3.813 0.676) 4.049 5.784 ( -0.436 -3.852 0.325) 3.890 5.874 ( -3.083 4.982 -5.289) 7.893 6.016 ( -1.168 -5.946 -7.041) 9.289 6.291 ( -2.019 4.985 0.115) 5.380 6.334 ( 0.259 2.426 -1.049) 2.656 6.411 ( -0.606 4.480 0.079) 4.522 6.428 ( 0.274 -0.616 -1.260) 1.429 6.480 ( -2.015 -1.382 0.162) 2.448 6.501 ( -0.855 1.107 1.547) 2.086 6.573 ( -1.325 -1.776 1.461) 2.654 6.587 ( -2.779 -4.844 0.297) 5.592 7.979 ( 0.992 2.000 0.268) 2.248 8.007 ( 1.783 0.501 -2.556) 3.156 8.104 ( 0.159 0.038 1.391) 1.401 8.154 ( -0.311 -3.364 -1.621) 3.747 11.409 ( 0.224 0.812 -0.213) 0.869 11.429 ( 0.345 -0.754 -0.412) 0.926 11.468 ( -0.744 1.340 0.092) 1.535 11.492 ( -0.470 -0.679 0.242) 0.860 12.913 ( 0.619 0.007 0.038) 0.620 12.915 ( 0.559 -0.104 -0.042) 0.570 12.992 ( -0.455 0.620 -0.192) 0.793 13.008 ( -0.484 -0.646 -0.260) 0.849 14.231 ( 0.333 2.284 0.009) 2.308 14.297 ( 0.324 -3.081 -0.443) 3.130 14.345 ( -1.893 3.218 -2.157) 4.311 14.394 ( -0.889 -1.276 -1.662) 2.276 14.506 ( -0.063 2.951 1.524) 3.322 14.553 ( -0.728 -0.656 0.930) 1.351 14.583 ( -0.775 0.355 0.944) 1.272 14.621 ( 0.022 -2.454 0.395) 2.486 ======================= Grid point 30 (15/40) ======================= q-point: ( 0.29 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 13.884 12.750 0.357) 18.853 0.956 ( 12.844 8.149 8.775) 17.561 1.204 ( 6.092 -13.243 2.227) 14.746 1.226 ( 11.207 -14.342 1.518) 18.265 1.463 ( -0.598 4.376 8.412) 9.501 1.534 ( 4.827 -1.552 8.550) 9.940 1.698 ( -8.681 5.945 3.134) 10.979 1.796 ( 7.139 4.477 7.561) 11.321 1.821 ( -3.087 -0.211 2.884) 4.230 1.899 ( 2.071 5.969 -0.183) 6.321 1.931 ( 2.897 -0.130 4.151) 5.064 2.040 ( 3.654 -3.554 -1.477) 5.307 2.078 ( -1.648 3.457 -2.160) 4.396 2.172 ( -1.098 -1.291 -0.039) 1.695 2.345 ( 8.458 -2.384 0.663) 8.812 2.392 ( 8.604 -4.722 0.796) 9.847 2.498 ( 2.604 4.946 2.103) 5.972 2.556 ( -4.186 4.510 -5.585) 8.310 2.583 ( -8.733 0.691 -3.411) 9.401 2.614 ( -4.997 2.548 -3.698) 6.719 2.714 ( -2.577 -2.873 -1.178) 4.035 2.761 ( -0.838 -1.667 -0.421) 1.913 2.786 ( 0.879 -2.842 0.844) 3.093 2.914 ( -0.754 -10.014 -1.494) 10.153 2.992 ( -4.985 3.311 -2.514) 6.492 3.088 ( -1.993 -4.894 -1.860) 5.602 3.172 ( 1.026 4.436 0.316) 4.564 3.301 ( -4.888 -4.683 1.826) 7.011 3.577 ( -6.318 3.362 -0.968) 7.222 3.665 ( -1.878 -2.374 -1.844) 3.544 3.758 ( -0.114 3.308 -6.420) 7.223 3.856 ( -1.050 -0.623 -1.934) 2.288 3.877 ( -0.587 4.973 -0.693) 5.055 3.948 ( 1.027 0.510 -0.344) 1.197 3.967 ( 0.052 -3.778 3.598) 5.217 4.015 ( 1.659 -2.029 -0.065) 2.621 4.236 ( 3.034 3.564 3.560) 5.880 4.284 ( 3.716 0.280 2.701) 4.602 4.333 ( 2.861 3.105 4.043) 5.846 4.383 ( -3.735 7.695 4.355) 9.598 4.484 ( 4.979 -4.692 2.849) 7.411 4.606 ( -2.158 -5.913 -2.447) 6.754 4.625 ( -0.028 9.955 -1.867) 10.129 4.754 ( 3.270 0.160 -1.264) 3.509 4.872 ( 5.142 -1.119 -0.375) 5.276 4.915 ( 1.707 -4.871 0.976) 5.253 4.937 ( 0.769 0.592 1.423) 1.723 4.977 ( -1.208 -3.575 3.761) 5.328 5.289 ( -0.911 2.051 -2.488) 3.350 5.337 ( 1.625 -2.845 -4.441) 5.519 5.356 ( -2.817 4.248 0.086) 5.097 5.484 ( -0.586 -6.231 1.591) 6.458 5.702 ( 0.236 4.066 0.244) 4.080 5.774 ( -1.197 0.969 -1.599) 2.220 5.804 ( -2.529 2.046 -0.627) 3.313 5.978 ( -3.154 -9.179 -5.275) 11.046 6.260 ( -0.888 5.486 -0.127) 5.559 6.327 ( -1.206 2.976 -0.961) 3.352 6.395 ( -0.898 1.073 0.349) 1.442 6.432 ( 0.107 1.130 -0.619) 1.293 6.438 ( -2.193 -4.398 -1.703) 5.202 6.484 ( -1.048 2.443 1.384) 2.997 6.528 ( -1.913 -2.497 1.143) 3.347 6.556 ( -1.190 -2.232 1.305) 2.846 8.004 ( 1.452 2.635 0.083) 3.009 8.034 ( 0.950 1.899 -2.126) 3.005 8.107 ( 0.227 -1.825 0.270) 1.859 8.145 ( -0.663 -3.300 -1.758) 3.797 11.416 ( 0.456 0.914 -0.028) 1.022 11.438 ( 0.599 -0.842 -0.236) 1.060 11.454 ( -0.774 1.251 0.424) 1.531 11.480 ( -0.711 -0.881 0.297) 1.170 12.928 ( 0.809 0.022 -0.070) 0.812 12.930 ( 1.054 -0.113 -0.027) 1.060 12.980 ( -0.804 0.577 -0.135) 0.998 12.995 ( -0.896 -0.605 -0.227) 1.104 14.240 ( 0.662 2.327 -0.005) 2.420 14.302 ( -0.568 0.227 -0.716) 0.942 14.313 ( -0.547 -0.403 -0.238) 0.720 14.371 ( -1.365 -2.319 -0.912) 2.841 14.509 ( 0.441 2.617 0.989) 2.832 14.548 ( -0.002 0.280 0.204) 0.346 14.570 ( -0.564 0.258 0.844) 1.047 14.611 ( -0.883 -2.019 0.045) 2.204 ======================= Grid point 31 (16/40) ======================= q-point: ( 0.43 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 12.031 6.674 2.398) 13.965 1.190 ( 9.996 5.233 6.392) 12.967 1.312 ( 3.883 -6.717 2.951) 8.301 1.344 ( -4.745 -1.872 4.477) 6.787 1.446 ( 5.066 -1.811 4.798) 7.209 1.527 ( -8.015 4.322 5.332) 10.552 1.556 ( -0.273 -5.392 3.578) 6.477 1.661 ( -8.286 -3.853 4.510) 10.190 1.959 ( 3.136 6.135 -1.835) 7.130 2.005 ( 0.302 4.016 -2.234) 4.606 2.060 ( 8.554 1.355 -1.316) 8.760 2.089 ( 11.901 3.410 2.709) 12.672 2.115 ( 3.037 -5.219 -0.092) 6.040 2.159 ( 1.735 -2.235 1.086) 3.031 2.344 ( -13.162 1.641 -2.524) 13.502 2.364 ( -12.014 0.339 -2.533) 12.282 2.508 ( 3.281 2.994 -2.277) 4.991 2.529 ( 0.262 5.568 -1.098) 5.681 2.556 ( 7.487 -2.679 -3.040) 8.513 2.630 ( 2.775 0.110 -0.414) 2.808 2.674 ( -0.260 1.174 -1.859) 2.214 2.745 ( -2.248 1.635 1.022) 2.961 2.832 ( 3.731 -3.241 3.859) 6.270 2.907 ( -3.490 -2.976 4.200) 6.220 2.937 ( 4.291 -5.449 -3.427) 7.736 3.039 ( -1.219 -5.267 2.068) 5.788 3.091 ( -9.299 -3.826 -2.045) 10.262 3.118 ( -9.759 -3.138 2.667) 10.593 3.584 ( 6.144 8.533 -0.832) 10.548 3.701 ( -3.132 7.045 -5.370) 9.395 3.766 ( 4.400 -2.161 -3.865) 6.243 3.832 ( -1.985 0.781 -3.415) 4.027 3.881 ( 2.121 1.725 -1.077) 2.938 3.931 ( -2.002 -1.467 -1.833) 3.086 3.969 ( 0.858 -3.880 1.816) 4.368 4.017 ( -2.683 -4.129 0.976) 5.020 4.269 ( 1.355 7.066 6.446) 9.660 4.297 ( -1.665 8.254 7.259) 11.117 4.347 ( 2.181 0.659 4.446) 4.996 4.388 ( -0.562 0.030 5.049) 5.080 4.578 ( 1.214 -2.546 -4.287) 5.131 4.585 ( 0.482 2.232 -3.715) 4.361 4.634 ( 4.900 -3.386 -0.958) 6.033 4.751 ( -4.663 -6.766 0.086) 8.217 4.910 ( 1.448 0.768 -0.034) 1.639 4.948 ( -1.797 1.348 0.216) 2.257 4.971 ( 3.891 -3.793 -0.047) 5.434 5.000 ( 1.957 -3.148 0.342) 3.722 5.261 ( -0.002 6.397 -1.410) 6.551 5.304 ( -3.073 7.496 -0.319) 8.108 5.392 ( 3.539 -3.808 -0.644) 5.238 5.453 ( -2.613 -4.849 1.488) 5.706 5.697 ( -0.033 5.410 -0.246) 5.416 5.719 ( -2.509 5.811 -0.579) 6.356 5.829 ( 3.176 -5.344 -1.815) 6.476 5.902 ( -4.361 -8.647 -3.418) 10.270 6.262 ( 1.029 4.303 -0.299) 4.434 6.293 ( -2.008 3.798 -0.297) 4.306 6.386 ( 0.073 -4.347 -0.788) 4.418 6.401 ( -1.494 -4.875 -1.655) 5.360 6.440 ( 0.724 3.391 0.445) 3.496 6.459 ( -1.321 3.768 1.103) 4.143 6.518 ( 0.515 -1.972 1.041) 2.289 6.535 ( -1.083 -1.839 1.003) 2.358 8.028 ( 1.075 3.161 -0.034) 3.339 8.041 ( -0.211 3.263 -0.686) 3.341 8.115 ( 0.663 -3.239 -1.238) 3.531 8.130 ( -0.868 -3.372 -1.835) 3.936 11.426 ( 0.627 1.028 0.203) 1.221 11.439 ( -0.712 1.135 0.385) 1.394 11.451 ( 0.731 -0.952 0.012) 1.200 11.466 ( -0.772 -0.978 0.212) 1.263 12.944 ( 0.944 0.271 -0.079) 0.985 12.952 ( 1.203 -0.268 -0.113) 1.238 12.963 ( -0.927 0.424 -0.076) 1.022 12.975 ( -1.171 -0.503 -0.162) 1.284 14.256 ( 0.979 2.428 -0.021) 2.618 14.277 ( -1.312 2.629 -0.138) 2.941 14.325 ( 0.970 -3.175 -0.334) 3.337 14.346 ( -1.267 -2.960 -0.476) 3.255 14.522 ( 0.899 2.523 0.454) 2.717 14.540 ( -0.880 2.317 0.066) 2.479 14.572 ( 0.778 -1.527 0.447) 1.771 14.591 ( -1.127 -1.755 0.073) 2.087 ======================= Grid point 42 (17/40) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.000 0.000 18.898) 18.898 0.912 ( 0.000 0.000 21.973) 21.973 1.267 ( 0.000 0.000 15.813) 15.813 1.377 ( 0.000 0.000 -8.270) 8.270 1.391 ( 0.000 0.000 25.091) 25.091 1.578 ( 0.000 0.000 6.708) 6.708 1.646 ( 0.000 0.000 -1.556) 1.556 1.704 ( 0.000 0.000 2.925) 2.925 1.902 ( 0.000 0.000 9.514) 9.514 1.958 ( 0.000 0.000 -3.773) 3.773 2.003 ( 0.000 0.000 3.227) 3.227 2.063 ( 0.000 0.000 5.033) 5.033 2.137 ( 0.000 0.000 -5.045) 5.045 2.188 ( 0.000 0.000 6.990) 6.990 2.276 ( 0.000 0.000 0.096) 0.096 2.342 ( 0.000 0.000 -1.605) 1.605 2.480 ( 0.000 0.000 3.956) 3.956 2.484 ( 0.000 0.000 5.687) 5.687 2.526 ( 0.000 0.000 -6.927) 6.927 2.603 ( 0.000 0.000 -8.815) 8.815 2.659 ( 0.000 0.000 -9.764) 9.764 2.839 ( 0.000 0.000 -2.668) 2.668 2.895 ( 0.000 0.000 -4.395) 4.395 2.908 ( 0.000 0.000 -11.666) 11.666 3.084 ( 0.000 0.000 6.332) 6.332 3.099 ( 0.000 0.000 5.538) 5.538 3.106 ( 0.000 0.000 3.909) 3.909 3.490 ( 0.000 0.000 4.250) 4.250 3.528 ( 0.000 0.000 -7.138) 7.138 3.704 ( 0.000 0.000 -5.600) 5.600 3.771 ( 0.000 0.000 -4.198) 4.198 3.775 ( 0.000 0.000 3.156) 3.156 3.889 ( 0.000 0.000 3.441) 3.441 4.021 ( 0.000 0.000 1.729) 1.729 4.030 ( 0.000 0.000 -12.160) 12.160 4.034 ( 0.000 0.000 1.212) 1.212 4.120 ( 0.000 0.000 -3.056) 3.056 4.208 ( 0.000 0.000 1.109) 1.109 4.257 ( 0.000 0.000 2.980) 2.980 4.320 ( 0.000 0.000 2.426) 2.426 4.512 ( 0.000 0.000 6.343) 6.343 4.546 ( 0.000 0.000 -2.231) 2.231 4.663 ( 0.000 0.000 -1.037) 1.037 4.738 ( 0.000 0.000 -0.485) 0.485 4.822 ( 0.000 0.000 5.060) 5.060 4.856 ( 0.000 0.000 4.524) 4.524 5.027 ( 0.000 0.000 3.546) 3.546 5.157 ( 0.000 0.000 1.501) 1.501 5.177 ( 0.000 0.000 -1.809) 1.809 5.240 ( 0.000 0.000 -2.153) 2.153 5.488 ( 0.000 0.000 -1.061) 1.061 5.525 ( 0.000 0.000 -2.288) 2.288 5.610 ( 0.000 0.000 -0.006) 0.006 5.708 ( 0.000 0.000 -1.158) 1.158 5.950 ( 0.000 0.000 -6.931) 6.931 5.973 ( 0.000 0.000 -4.506) 4.506 6.194 ( 0.000 0.000 2.508) 2.508 6.288 ( 0.000 0.000 0.067) 0.067 6.313 ( 0.000 0.000 -0.506) 0.506 6.475 ( 0.000 0.000 -1.990) 1.990 6.477 ( 0.000 0.000 1.076) 1.076 6.531 ( 0.000 0.000 -3.067) 3.067 6.608 ( 0.000 0.000 -1.820) 1.820 6.608 ( 0.000 0.000 0.546) 0.546 7.924 ( 0.000 0.000 -0.921) 0.921 7.997 ( 0.000 0.000 2.206) 2.206 8.134 ( 0.000 0.000 0.834) 0.834 8.140 ( 0.000 0.000 -4.577) 4.577 11.397 ( 0.000 0.000 0.264) 0.264 11.424 ( 0.000 0.000 -0.413) 0.413 11.462 ( 0.000 0.000 0.792) 0.792 11.509 ( 0.000 0.000 0.138) 0.138 12.910 ( 0.000 0.000 0.182) 0.182 12.911 ( 0.000 0.000 0.136) 0.136 12.983 ( 0.000 0.000 -0.346) 0.346 13.012 ( 0.000 0.000 -0.668) 0.668 14.204 ( 0.000 0.000 0.290) 0.290 14.296 ( 0.000 0.000 0.902) 0.902 14.307 ( 0.000 0.000 -1.807) 1.807 14.421 ( 0.000 0.000 -0.741) 0.741 14.469 ( 0.000 0.000 1.760) 1.760 14.566 ( 0.000 0.000 0.116) 0.116 14.609 ( 0.000 0.000 0.183) 0.183 14.674 ( 0.000 0.000 -0.528) 0.528 ======================= Grid point 43 (18/40) ======================= q-point: ( 0.14 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 1.451 0.000 17.685) 17.744 0.980 ( 6.779 0.000 19.930) 21.052 1.316 ( 4.227 0.000 7.728) 8.808 1.383 ( 0.502 0.000 -4.990) 5.016 1.506 ( 11.364 0.000 21.133) 23.995 1.639 ( 1.384 0.000 0.036) 1.385 1.655 ( 5.664 0.000 11.482) 12.804 1.787 ( 6.043 0.000 -1.117) 6.145 1.899 ( -5.432 0.000 0.746) 5.483 1.908 ( 0.767 0.000 9.006) 9.039 1.995 ( -1.250 0.000 -0.152) 1.259 2.030 ( -3.203 0.000 5.087) 6.011 2.078 ( -5.272 0.000 0.222) 5.277 2.174 ( -0.985 0.000 0.543) 1.125 2.293 ( 2.220 0.000 -0.347) 2.247 2.368 ( 2.502 0.000 -0.340) 2.525 2.478 ( -0.003 0.000 1.525) 1.525 2.510 ( -2.783 0.000 -11.473) 11.805 2.513 ( 2.027 0.000 5.130) 5.516 2.579 ( -1.020 0.000 -3.458) 3.606 2.679 ( 1.091 0.000 -7.102) 7.186 2.829 ( -3.444 0.000 -9.205) 9.828 2.836 ( -1.217 0.000 -2.681) 2.945 2.953 ( 1.099 0.000 -2.287) 2.538 2.995 ( -3.579 0.000 3.148) 4.767 3.072 ( -2.649 0.000 -1.081) 2.861 3.188 ( 4.565 0.000 5.868) 7.435 3.452 ( -2.434 0.000 2.950) 3.824 3.556 ( 1.766 0.000 -3.353) 3.790 3.691 ( -5.790 0.000 -6.220) 8.498 3.694 ( -1.738 0.000 -4.785) 5.091 3.804 ( 1.040 0.000 4.606) 4.722 3.900 ( -0.772 0.000 2.226) 2.356 3.950 ( -4.597 0.000 0.276) 4.605 4.042 ( 2.369 0.000 3.273) 4.040 4.105 ( 5.232 0.000 -5.658) 7.706 4.163 ( 2.389 0.000 -1.275) 2.708 4.225 ( 2.370 0.000 -3.738) 4.426 4.274 ( 1.886 0.000 3.073) 3.606 4.302 ( -0.128 0.000 -0.295) 0.322 4.484 ( -2.524 0.000 7.305) 7.729 4.548 ( -0.363 0.000 -0.829) 0.905 4.641 ( -1.747 0.000 1.266) 2.157 4.718 ( -0.409 0.000 -0.679) 0.793 4.855 ( 3.012 0.000 4.491) 5.408 4.899 ( 3.306 0.000 2.753) 4.302 5.022 ( -0.378 0.000 3.326) 3.347 5.157 ( -2.689 0.000 -1.323) 2.997 5.209 ( 5.390 0.000 -0.346) 5.401 5.233 ( -0.835 0.000 -2.288) 2.436 5.393 ( -5.539 0.000 -1.236) 5.675 5.609 ( -0.102 0.000 0.393) 0.406 5.624 ( 5.162 0.000 -2.664) 5.808 5.704 ( -0.541 0.000 -1.059) 1.189 5.882 ( -4.771 0.000 -3.108) 5.694 5.992 ( -0.050 0.000 -7.376) 7.376 6.188 ( -0.409 0.000 1.587) 1.639 6.290 ( -0.021 0.000 0.483) 0.484 6.319 ( 0.649 0.000 -0.510) 0.825 6.468 ( -0.760 0.000 -1.941) 2.084 6.469 ( -0.853 0.000 0.684) 1.093 6.519 ( -1.159 0.000 -2.676) 2.916 6.575 ( -2.349 0.000 0.476) 2.397 6.603 ( -1.109 0.000 -0.581) 1.252 7.940 ( 1.494 0.000 -1.041) 1.821 8.000 ( 0.266 0.000 2.004) 2.022 8.126 ( -0.573 0.000 -1.297) 1.418 8.141 ( -0.180 0.000 -2.799) 2.805 11.400 ( 0.347 0.000 0.325) 0.475 11.429 ( 0.531 0.000 -0.357) 0.640 11.459 ( -0.324 0.000 0.797) 0.860 11.505 ( -0.350 0.000 0.150) 0.381 12.915 ( 0.542 0.000 0.115) 0.554 12.916 ( 0.473 0.000 0.069) 0.478 12.980 ( -0.357 0.000 -0.314) 0.475 13.007 ( -0.456 0.000 -0.627) 0.776 14.207 ( 0.322 0.000 0.288) 0.432 14.286 ( -0.803 0.000 0.411) 0.902 14.316 ( 0.719 0.000 -1.312) 1.496 14.415 ( -0.641 0.000 -0.775) 1.006 14.471 ( 0.302 0.000 1.606) 1.635 14.557 ( -0.940 0.000 0.242) 0.971 14.602 ( -0.536 0.000 0.403) 0.671 14.662 ( -1.086 0.000 -0.270) 1.119 ======================= Grid point 44 (19/40) ======================= q-point: ( 0.29 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 13.453 0.000 9.694) 16.581 1.146 ( 10.185 0.000 16.124) 19.071 1.403 ( 1.942 0.000 -0.031) 1.942 1.441 ( 8.121 0.000 2.656) 8.544 1.621 ( -3.062 0.000 9.010) 9.516 1.676 ( -0.430 0.000 1.453) 1.515 1.780 ( 6.665 0.000 11.407) 13.212 1.797 ( -2.870 0.000 1.524) 3.249 1.874 ( 0.816 0.000 -3.223) 3.325 1.894 ( -7.927 0.000 4.261) 9.000 1.935 ( 1.085 0.000 3.763) 3.917 1.998 ( 3.927 0.000 11.284) 11.948 2.053 ( 3.615 0.000 -4.687) 5.919 2.169 ( 1.036 0.000 -1.546) 1.860 2.361 ( 3.572 0.000 -0.540) 3.613 2.411 ( -6.984 0.000 -9.438) 11.741 2.421 ( 2.564 0.000 2.066) 3.293 2.461 ( -1.921 0.000 -3.538) 4.026 2.551 ( 1.987 0.000 4.279) 4.718 2.558 ( -1.531 0.000 -1.997) 2.516 2.701 ( 1.706 0.000 -0.849) 1.905 2.760 ( -6.220 0.000 -3.834) 7.307 2.784 ( -1.302 0.000 -7.967) 8.073 2.929 ( -2.310 0.000 6.314) 6.723 2.992 ( 2.790 0.000 -1.025) 2.972 3.053 ( 0.522 0.000 -8.227) 8.243 3.259 ( 1.853 0.000 3.602) 4.051 3.408 ( -3.840 0.000 2.905) 4.815 3.517 ( -3.855 0.000 -1.658) 4.196 3.634 ( -3.342 0.000 -1.619) 3.714 3.652 ( 0.345 0.000 -0.282) 0.445 3.789 ( -3.000 0.000 2.625) 3.986 3.818 ( -2.262 0.000 2.121) 3.101 3.930 ( -0.416 0.000 -5.494) 5.509 4.119 ( 2.084 0.000 2.221) 3.045 4.155 ( -1.469 0.000 3.745) 4.023 4.173 ( 2.683 0.000 2.018) 3.357 4.304 ( 2.039 0.000 -2.418) 3.163 4.306 ( 5.268 0.000 -9.513) 10.874 4.383 ( 6.977 0.000 0.988) 7.046 4.410 ( -4.842 0.000 9.493) 10.657 4.547 ( -0.226 0.000 -1.429) 1.447 4.630 ( 1.851 0.000 4.389) 4.763 4.745 ( 3.383 0.000 -1.469) 3.688 4.940 ( 5.582 0.000 2.356) 6.058 4.959 ( 2.622 0.000 2.007) 3.302 5.014 ( -0.325 0.000 1.383) 1.421 5.069 ( -6.404 0.000 -0.087) 6.405 5.204 ( -2.349 0.000 -1.956) 3.057 5.279 ( -4.965 0.000 -2.068) 5.378 5.331 ( 5.139 0.000 -0.584) 5.172 5.609 ( 0.135 0.000 0.873) 0.884 5.667 ( -1.881 0.000 -1.761) 2.577 5.683 ( -1.665 0.000 -0.673) 1.795 5.813 ( -1.079 0.000 -1.296) 1.686 5.965 ( -2.643 0.000 -7.693) 8.134 6.189 ( 0.669 0.000 0.209) 0.701 6.282 ( -0.925 0.000 0.498) 1.051 6.338 ( 1.365 0.000 -0.375) 1.416 6.446 ( -1.599 0.000 0.195) 1.611 6.452 ( -0.705 0.000 -1.564) 1.715 6.492 ( -1.586 0.000 -1.749) 2.361 6.537 ( -1.362 0.000 1.074) 1.735 6.574 ( -1.751 0.000 -0.097) 1.754 7.973 ( 1.839 0.000 -0.709) 1.971 8.008 ( 0.520 0.000 1.754) 1.829 8.115 ( -0.571 0.000 -2.413) 2.480 8.131 ( -0.817 0.000 -2.595) 2.721 11.409 ( 0.618 0.000 0.476) 0.780 11.443 ( 0.765 0.000 -0.140) 0.777 11.451 ( -0.460 0.000 0.724) 0.858 11.496 ( -0.664 0.000 0.152) 0.681 12.926 ( 0.651 0.000 -0.018) 0.652 12.931 ( 0.998 0.000 -0.026) 0.998 12.970 ( -0.637 0.000 -0.206) 0.670 12.995 ( -0.847 0.000 -0.528) 0.998 14.216 ( 0.632 0.000 0.294) 0.697 14.269 ( -1.021 0.000 0.403) 1.097 14.332 ( 0.976 0.000 -1.284) 1.613 14.398 ( -1.072 0.000 -0.883) 1.389 14.480 ( 0.579 0.000 1.264) 1.390 14.535 ( -1.224 0.000 0.398) 1.287 14.594 ( -0.196 0.000 0.489) 0.527 14.638 ( -1.347 0.000 -0.104) 1.351 ======================= Grid point 45 (20/40) ======================= q-point: ( 0.43 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 17.250 0.000 4.947) 17.945 1.339 ( 9.526 0.000 12.240) 15.510 1.413 ( -13.479 0.000 5.747) 14.653 1.448 ( 0.555 0.000 3.438) 3.482 1.601 ( -2.233 0.000 7.010) 7.357 1.632 ( 7.710 0.000 0.606) 7.734 1.702 ( -9.673 0.000 4.878) 10.833 1.764 ( -5.640 0.000 3.400) 6.585 1.823 ( 2.869 0.000 -3.093) 4.218 1.870 ( -1.932 0.000 -4.336) 4.747 2.046 ( 9.214 0.000 3.457) 9.841 2.138 ( 6.529 0.000 6.312) 9.081 2.156 ( 5.502 0.000 -4.342) 7.009 2.205 ( 1.057 0.000 -1.078) 1.509 2.264 ( -6.725 0.000 -1.987) 7.012 2.330 ( -6.618 0.000 0.909) 6.680 2.422 ( -0.721 0.000 -4.445) 4.503 2.443 ( -0.985 0.000 2.147) 2.363 2.588 ( 2.011 0.000 0.363) 2.044 2.591 ( 4.704 0.000 -3.446) 5.831 2.646 ( -4.783 0.000 -5.310) 7.146 2.682 ( -4.218 0.000 -4.240) 5.981 2.828 ( 5.569 0.000 1.668) 5.813 2.901 ( -1.642 0.000 3.563) 3.923 3.077 ( 5.960 0.000 -2.661) 6.527 3.092 ( 4.813 0.000 0.201) 4.817 3.204 ( -6.599 0.000 -2.189) 6.952 3.255 ( -10.820 0.000 6.930) 12.849 3.532 ( 4.659 0.000 3.708) 5.954 3.623 ( -3.734 0.000 3.620) 5.200 3.640 ( 3.403 0.000 -2.888) 4.463 3.716 ( -4.056 0.000 -1.599) 4.360 3.833 ( 2.802 0.000 -2.661) 3.864 3.899 ( -3.205 0.000 -7.324) 7.994 4.108 ( -0.719 0.000 1.943) 2.072 4.120 ( -1.904 0.000 2.603) 3.225 4.232 ( 3.710 0.000 4.379) 5.739 4.311 ( -4.544 0.000 5.789) 7.360 4.394 ( 5.532 0.000 1.426) 5.713 4.414 ( 5.294 0.000 -4.056) 6.669 4.457 ( -0.205 0.000 1.920) 1.930 4.507 ( -3.998 0.000 -2.864) 4.918 4.737 ( 8.858 0.000 2.945) 9.335 4.843 ( 6.191 0.000 -1.768) 6.438 4.915 ( -8.962 0.000 1.112) 9.031 4.944 ( -3.855 0.000 -0.109) 3.857 5.057 ( 5.781 0.000 0.696) 5.823 5.057 ( 4.326 0.000 0.377) 4.343 5.142 ( -4.191 0.000 -0.685) 4.247 5.168 ( -6.034 0.000 -1.121) 6.137 5.441 ( 6.311 0.000 -0.127) 6.313 5.570 ( -6.869 0.000 -0.124) 6.870 5.618 ( 0.996 0.000 0.675) 1.204 5.647 ( -1.932 0.000 -0.038) 1.932 5.841 ( 2.995 0.000 -3.164) 4.357 5.905 ( -3.469 0.000 -5.848) 6.800 6.215 ( 1.915 0.000 -0.432) 1.963 6.254 ( -1.966 0.000 -0.193) 1.975 6.370 ( 2.010 0.000 -0.050) 2.011 6.410 ( -2.107 0.000 0.154) 2.113 6.448 ( 0.333 0.000 -0.940) 0.998 6.464 ( -1.271 0.000 -0.979) 1.605 6.527 ( 0.269 0.000 0.584) 0.643 6.543 ( -1.355 0.000 0.198) 1.370 8.003 ( 1.206 0.000 0.387) 1.267 8.014 ( 0.023 0.000 1.499) 1.499 8.108 ( -0.096 0.000 -3.203) 3.205 8.115 ( -0.759 0.000 -2.980) 3.075 11.422 ( 0.758 0.000 0.643) 0.994 11.437 ( -0.736 0.000 0.751) 1.052 11.462 ( 1.004 0.000 -0.039) 1.005 11.481 ( -0.908 0.000 0.089) 0.913 12.939 ( 0.741 0.000 -0.066) 0.744 12.949 ( 0.445 0.000 -0.227) 0.500 12.959 ( -0.028 0.000 -0.086) 0.090 12.976 ( -1.102 0.000 -0.366) 1.161 14.230 ( 0.896 0.000 0.328) 0.954 14.249 ( -1.048 0.000 0.379) 1.115 14.353 ( 1.179 0.000 -1.205) 1.686 14.376 ( -1.236 0.000 -1.049) 1.621 14.494 ( 0.878 0.000 0.883) 1.246 14.513 ( -1.133 0.000 0.568) 1.268 14.598 ( 0.547 0.000 0.245) 0.600 14.614 ( -1.138 0.000 -0.001) 1.138 ======================= Grid point 49 (21/40) ======================= q-point: ( 0.00 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 0.000 11.258 15.415) 19.088 0.874 ( 0.000 2.882 17.518) 17.753 1.099 ( 0.000 -14.623 3.527) 15.042 1.119 ( 0.000 -12.568 11.208) 16.839 1.618 ( 0.000 13.570 19.503) 23.760 1.651 ( 0.000 3.933 0.045) 3.934 1.736 ( 0.000 1.744 3.918) 4.289 1.798 ( 0.000 4.595 2.628) 5.293 1.885 ( 0.000 -0.453 7.079) 7.093 1.914 ( 0.000 -2.714 -0.288) 2.729 2.052 ( 0.000 2.891 4.758) 5.567 2.070 ( 0.000 1.976 3.197) 3.759 2.125 ( 0.000 -2.702 -0.065) 2.703 2.161 ( 0.000 -3.296 0.734) 3.377 2.275 ( 0.000 -1.028 6.099) 6.185 2.346 ( 0.000 -6.172 1.956) 6.475 2.449 ( 0.000 8.112 -5.014) 9.536 2.516 ( 0.000 5.892 4.012) 7.128 2.599 ( 0.000 1.654 -7.053) 7.244 2.617 ( 0.000 -4.872 -6.593) 8.198 2.680 ( 0.000 5.494 -6.215) 8.295 2.787 ( 0.000 -3.502 -2.560) 4.338 2.848 ( 0.000 -3.247 -7.439) 8.117 2.891 ( 0.000 -6.464 0.567) 6.489 2.952 ( 0.000 -2.684 -1.937) 3.310 2.988 ( 0.000 -5.395 1.788) 5.683 3.156 ( 0.000 5.071 1.508) 5.290 3.330 ( 0.000 -8.883 0.851) 8.924 3.648 ( 0.000 6.328 -5.043) 8.092 3.759 ( 0.000 -1.018 -4.644) 4.755 3.833 ( 0.000 4.493 -4.325) 6.236 3.860 ( 0.000 4.286 1.352) 4.494 3.928 ( 0.000 1.307 -4.049) 4.255 3.939 ( 0.000 -3.537 -5.673) 6.686 3.989 ( 0.000 2.156 8.539) 8.807 4.028 ( 0.000 1.787 5.406) 5.694 4.154 ( 0.000 -6.254 6.375) 8.930 4.182 ( 0.000 -6.832 2.921) 7.430 4.286 ( 0.000 6.355 -5.955) 8.708 4.324 ( 0.000 2.644 -2.393) 3.566 4.561 ( 0.000 0.165 -2.391) 2.396 4.567 ( 0.000 1.524 2.649) 3.056 4.604 ( 0.000 1.833 -0.577) 1.922 4.683 ( 0.000 -1.544 -2.585) 3.011 4.869 ( 0.000 0.156 7.950) 7.951 4.934 ( 0.000 -5.536 4.726) 7.279 4.967 ( 0.000 5.939 2.770) 6.553 5.102 ( 0.000 -5.305 -0.426) 5.322 5.224 ( 0.000 4.260 1.825) 4.634 5.275 ( 0.000 0.878 -1.910) 2.102 5.449 ( 0.000 -2.552 0.031) 2.553 5.452 ( 0.000 -3.107 -2.109) 3.755 5.677 ( 0.000 3.993 0.075) 3.994 5.769 ( 0.000 5.213 -4.332) 6.778 5.806 ( 0.000 -7.685 0.177) 7.687 5.899 ( 0.000 -4.494 -6.313) 7.749 6.291 ( 0.000 1.810 -0.901) 2.022 6.317 ( 0.000 3.761 -1.313) 3.984 6.393 ( 0.000 -2.431 -1.477) 2.845 6.406 ( 0.000 2.704 -0.871) 2.841 6.494 ( 0.000 0.738 -2.269) 2.385 6.541 ( 0.000 3.426 1.668) 3.810 6.591 ( 0.000 -3.095 -2.187) 3.790 6.608 ( 0.000 -1.323 0.913) 1.608 7.947 ( 0.000 1.812 -1.103) 2.121 7.988 ( 0.000 -1.183 0.448) 1.265 8.118 ( 0.000 -0.802 -2.096) 2.244 8.123 ( 0.000 -0.787 0.383) 0.876 11.404 ( 0.000 0.571 0.049) 0.573 11.418 ( 0.000 -0.508 -0.266) 0.573 11.478 ( 0.000 1.071 0.310) 1.115 11.500 ( 0.000 -0.712 0.130) 0.724 12.910 ( 0.000 0.004 0.175) 0.175 12.910 ( 0.000 -0.046 0.146) 0.153 12.990 ( 0.000 0.561 -0.421) 0.701 13.004 ( 0.000 -0.571 -0.577) 0.812 14.228 ( 0.000 1.960 -0.004) 1.960 14.280 ( 0.000 -2.168 -0.958) 2.370 14.330 ( 0.000 2.141 -0.586) 2.220 14.375 ( 0.000 -2.006 -0.820) 2.168 14.534 ( 0.000 3.478 1.152) 3.664 14.571 ( 0.000 0.256 0.292) 0.388 14.602 ( 0.000 -0.379 0.147) 0.407 14.632 ( 0.000 -2.904 0.346) 2.925 ======================= Grid point 50 (22/40) ======================= q-point: ( 0.14 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 1.905 10.785 12.862) 16.893 0.994 ( 8.496 4.129 15.295) 17.976 1.102 ( 3.201 -14.507 4.478) 15.516 1.193 ( 5.574 -11.005 8.025) 14.717 1.648 ( 2.845 6.037 12.046) 13.772 1.687 ( 1.831 3.045 5.122) 6.233 1.748 ( 2.896 5.758 6.390) 9.077 1.851 ( 1.566 -1.000 -0.705) 1.987 1.885 ( 0.279 2.976 2.416) 3.844 1.911 ( 0.379 -1.028 4.852) 4.974 2.034 ( -0.781 3.023 4.958) 5.859 2.067 ( -1.236 4.242 1.348) 4.619 2.088 ( -2.457 -1.417 4.150) 5.026 2.164 ( -0.289 -1.836 -1.158) 2.190 2.280 ( 1.536 -1.359 3.830) 4.344 2.348 ( 0.789 -6.619 1.450) 6.822 2.456 ( 0.646 6.668 -4.424) 8.028 2.537 ( 0.989 4.366 0.563) 4.511 2.564 ( -2.344 1.968 -6.463) 7.151 2.609 ( -2.037 -1.425 -2.940) 3.851 2.687 ( 0.191 1.888 -4.722) 5.089 2.789 ( -1.794 -2.400 -0.860) 3.117 2.799 ( -0.840 -4.880 -6.501) 8.173 2.843 ( -3.327 -5.148 -1.055) 6.220 2.970 ( 0.830 -1.102 -2.604) 2.947 3.038 ( 3.231 -7.531 1.738) 8.377 3.160 ( 0.592 6.854 0.998) 6.951 3.349 ( 1.500 -8.256 1.627) 8.548 3.623 ( -2.710 6.509 -4.955) 8.617 3.706 ( -6.217 1.415 -3.828) 7.437 3.771 ( -3.414 1.663 -3.021) 4.853 3.835 ( -2.275 -3.552 -1.841) 4.602 3.910 ( 0.873 2.106 -2.111) 3.108 3.951 ( -3.936 0.460 2.312) 4.588 3.993 ( 1.511 0.770 6.625) 6.839 4.095 ( 7.238 2.826 -1.405) 7.897 4.103 ( -1.865 -5.446 6.209) 8.467 4.225 ( 3.373 -5.163 1.773) 6.417 4.345 ( 1.213 4.890 -2.526) 5.636 4.361 ( 5.103 4.388 -5.891) 8.944 4.555 ( 0.049 2.751 -0.930) 2.904 4.572 ( -2.114 4.276 2.357) 5.321 4.602 ( 2.440 -1.099 0.759) 2.782 4.705 ( 1.477 -2.556 -2.516) 3.878 4.866 ( 0.398 0.689 6.894) 6.939 4.938 ( -0.552 -2.484 5.114) 5.712 4.968 ( 0.616 1.707 1.848) 2.590 5.091 ( -1.198 -5.400 1.069) 5.634 5.232 ( 1.292 2.451 0.233) 2.780 5.264 ( -1.041 0.741 -2.018) 2.389 5.397 ( -3.004 1.151 -1.259) 3.455 5.483 ( 1.237 -5.938 -0.713) 6.107 5.691 ( 1.078 3.588 0.008) 3.746 5.764 ( -1.032 3.886 -2.916) 4.967 5.804 ( -0.376 -5.005 -1.379) 5.205 5.888 ( -0.736 -5.319 -5.896) 7.975 6.277 ( -1.400 3.594 -0.898) 3.961 6.317 ( -0.071 2.147 -1.069) 2.400 6.392 ( -0.199 -1.559 -1.280) 2.027 6.409 ( 0.259 1.427 -1.058) 1.795 6.468 ( -2.455 0.602 -1.676) 3.033 6.536 ( -0.694 3.289 1.283) 3.598 6.567 ( -2.116 -2.762 -1.258) 3.700 6.599 ( -0.906 -1.263 0.876) 1.784 7.961 ( 1.348 1.657 -1.261) 2.480 7.995 ( 0.733 -0.791 0.272) 1.112 8.113 ( -0.486 -0.704 -1.902) 2.085 8.120 ( -0.384 -1.057 -0.127) 1.132 11.408 ( 0.383 0.606 0.121) 0.728 11.422 ( 0.483 -0.549 -0.206) 0.759 11.474 ( -0.423 1.044 0.407) 1.198 11.496 ( -0.393 -0.748 0.173) 0.862 12.915 ( 0.543 -0.017 0.123) 0.557 12.915 ( 0.475 -0.029 0.096) 0.486 12.986 ( -0.392 0.538 -0.386) 0.769 13.000 ( -0.438 -0.557 -0.543) 0.892 14.231 ( 0.337 1.973 0.005) 2.001 14.283 ( 0.304 -2.034 -0.931) 2.258 14.323 ( -0.712 1.933 -0.369) 2.093 14.370 ( -0.554 -2.149 -0.791) 2.356 14.531 ( -0.254 3.140 1.126) 3.345 14.564 ( -0.635 0.377 0.409) 0.844 14.595 ( -0.616 -0.317 0.327) 0.766 14.627 ( -0.553 -2.514 0.149) 2.578 ======================= Grid point 51 (23/40) ======================= q-point: ( 0.29 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 11.424 9.850 6.556) 16.447 1.158 ( 8.998 -1.265 9.699) 13.290 1.235 ( 9.366 -8.292 4.709) 13.366 1.323 ( 8.452 -7.758 6.583) 13.227 1.643 ( -5.549 3.139 8.953) 10.991 1.706 ( -0.593 -0.176 6.729) 6.758 1.775 ( -2.740 1.664 4.990) 5.931 1.827 ( -0.670 1.146 -0.022) 1.328 1.898 ( -1.207 1.234 2.392) 2.950 1.937 ( 2.918 -0.376 -1.137) 3.154 2.009 ( -1.826 3.887 0.467) 4.320 2.065 ( 1.721 1.712 4.451) 5.070 2.076 ( 2.425 4.317 6.126) 7.877 2.151 ( -0.726 -1.768 -2.020) 2.781 2.348 ( 3.918 -0.466 -2.281) 4.557 2.388 ( 3.670 -2.881 -0.726) 4.722 2.432 ( -4.767 1.595 -5.102) 7.162 2.509 ( -6.041 0.484 -3.043) 6.782 2.524 ( 1.061 3.281 -1.309) 3.688 2.584 ( 1.177 1.660 2.649) 3.340 2.660 ( -3.745 -1.129 -3.963) 5.568 2.759 ( 1.271 -1.436 -1.018) 2.171 2.796 ( -1.194 -3.408 -3.918) 5.328 2.852 ( 4.527 -1.208 1.935) 5.069 2.973 ( -0.218 -1.774 -0.462) 1.846 3.073 ( 0.343 -7.537 0.410) 7.556 3.161 ( -1.987 6.448 -1.149) 6.845 3.349 ( -3.181 -6.859 2.701) 8.028 3.552 ( -2.712 4.994 -1.774) 5.953 3.614 ( -2.698 0.805 -2.808) 3.977 3.702 ( -1.942 0.359 -0.170) 1.982 3.795 ( -1.851 -6.225 -3.231) 7.254 3.892 ( -2.069 5.383 1.085) 5.868 3.931 ( 0.427 4.604 -0.170) 4.627 4.024 ( -1.660 -3.229 1.111) 3.797 4.068 ( 1.194 -4.268 5.086) 6.746 4.254 ( 6.840 -0.254 -2.305) 7.223 4.284 ( 3.201 -1.667 -0.113) 3.610 4.375 ( 2.788 6.457 -2.185) 7.365 4.417 ( 0.898 2.627 -1.786) 3.301 4.551 ( 0.933 4.741 0.526) 4.861 4.559 ( -0.759 0.060 3.292) 3.379 4.635 ( -0.318 2.942 2.526) 3.891 4.729 ( 2.400 -1.751 -1.583) 3.366 4.900 ( 2.747 -1.604 3.040) 4.400 4.943 ( 0.489 -4.496 1.914) 4.911 4.976 ( 1.100 1.512 2.596) 3.200 5.037 ( -4.495 -2.897 1.795) 5.641 5.240 ( -1.299 1.732 -2.266) 3.134 5.286 ( 4.154 -2.625 -0.679) 4.961 5.347 ( -2.196 5.466 -1.027) 5.979 5.496 ( -0.175 -6.897 -0.283) 6.905 5.699 ( -0.564 3.216 -0.599) 3.319 5.736 ( -1.704 2.199 -2.180) 3.534 5.783 ( -1.055 -1.373 -1.519) 2.304 5.873 ( -1.519 -6.330 -5.199) 8.331 6.251 ( -0.872 4.560 -0.607) 4.682 6.310 ( -0.810 1.712 -0.855) 2.078 6.383 ( -0.700 -2.007 -0.889) 2.304 6.403 ( -1.823 -4.787 -1.760) 5.416 6.431 ( -0.016 4.783 -0.203) 4.787 6.514 ( -1.575 3.413 0.792) 3.841 6.533 ( -1.067 -2.063 0.166) 2.329 6.576 ( -1.407 -1.087 0.741) 1.926 7.992 ( 1.840 1.464 -1.308) 2.691 8.014 ( 1.133 0.085 0.128) 1.144 8.100 ( -0.838 -0.880 -2.121) 2.445 8.107 ( -0.911 -1.364 -0.706) 1.786 11.418 ( 0.685 0.695 0.287) 1.017 11.435 ( 0.825 -0.639 -0.054) 1.045 11.463 ( -0.688 0.969 0.536) 1.304 11.486 ( -0.701 -0.806 0.238) 1.094 12.927 ( 0.761 0.078 0.007) 0.765 12.929 ( 0.942 -0.102 -0.000) 0.947 12.976 ( -0.712 0.473 -0.289) 0.903 12.988 ( -0.809 -0.514 -0.450) 1.059 14.240 ( 0.671 2.015 0.027) 2.124 14.289 ( -0.004 -0.284 -0.697) 0.753 14.308 ( -0.446 -0.019 -0.178) 0.481 14.355 ( -0.985 -2.449 -0.702) 2.731 14.528 ( -0.017 2.626 0.933) 2.787 14.553 ( -0.520 1.080 0.316) 1.240 14.583 ( -0.539 -0.627 0.438) 0.936 14.612 ( -0.992 -2.017 -0.011) 2.248 ======================= Grid point 52 (24/40) ======================= q-point: ( 0.43 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 14.057 6.070 4.100) 15.851 1.331 ( 7.303 -2.017 6.840) 10.207 1.383 ( 3.997 -3.236 4.787) 7.026 1.445 ( -4.274 -2.669 4.993) 7.094 1.548 ( 5.207 1.250 5.619) 7.762 1.640 ( -2.739 -3.161 4.854) 6.408 1.660 ( -7.556 3.642 7.590) 11.312 1.751 ( -8.029 -2.086 3.594) 9.040 1.908 ( 2.323 5.302 -2.685) 6.381 1.954 ( -2.339 5.331 -2.960) 6.531 2.027 ( 4.432 -3.601 -2.119) 6.091 2.092 ( -1.550 -5.650 -1.392) 6.022 2.164 ( 6.274 2.224 1.961) 6.940 2.195 ( 6.483 0.974 3.977) 7.668 2.304 ( -7.182 1.841 -1.260) 7.521 2.336 ( -6.630 -0.184 -0.150) 6.634 2.441 ( 2.217 1.111 -4.353) 5.009 2.467 ( 2.305 0.052 -3.606) 4.280 2.524 ( -1.472 -0.895 -0.874) 1.932 2.564 ( -4.820 -2.825 -5.615) 7.921 2.663 ( 5.807 5.875 0.418) 8.271 2.750 ( -2.875 6.016 -0.053) 6.667 2.865 ( 7.669 -6.435 -1.512) 10.124 2.954 ( 5.235 -0.539 5.925) 7.925 2.970 ( -0.743 -5.714 1.690) 6.005 3.053 ( -7.019 1.316 -0.662) 7.172 3.081 ( 1.264 -2.465 0.917) 2.918 3.207 ( -9.736 -5.083 5.289) 12.190 3.568 ( 3.482 4.682 -0.634) 5.869 3.618 ( -0.006 3.566 -2.725) 4.488 3.697 ( 1.928 -2.767 -2.728) 4.338 3.756 ( -2.751 -4.522 -4.277) 6.805 3.873 ( 0.302 5.760 0.440) 5.785 3.905 ( -2.593 5.722 -0.404) 6.296 4.004 ( 0.582 -5.155 1.801) 5.492 4.045 ( -3.133 -4.872 1.949) 6.112 4.345 ( 4.331 1.347 -0.773) 4.601 4.381 ( 4.420 0.892 -0.223) 4.514 4.405 ( 0.151 2.555 0.606) 2.630 4.458 ( 3.145 3.184 -2.732) 5.243 4.498 ( -3.245 1.955 4.630) 5.982 4.558 ( -4.041 9.498 1.529) 10.435 4.662 ( 6.136 -6.121 3.797) 9.462 4.762 ( -1.728 -6.570 0.544) 6.815 4.915 ( -0.035 0.365 0.591) 0.695 4.947 ( -2.934 1.005 -0.389) 3.126 4.980 ( 2.105 -4.183 1.002) 4.789 5.004 ( 0.462 -3.232 0.060) 3.266 5.237 ( 1.730 6.590 -0.860) 6.868 5.293 ( -3.108 7.554 -0.880) 8.216 5.383 ( 5.027 -4.698 -0.467) 6.896 5.465 ( -3.177 -6.414 -0.297) 7.164 5.686 ( -0.171 4.012 -0.866) 4.108 5.700 ( -1.618 3.871 -1.329) 4.401 5.787 ( 1.275 -3.777 -2.372) 4.639 5.827 ( -2.781 -5.737 -3.962) 7.507 6.254 ( 1.066 3.712 -0.559) 3.902 6.284 ( -1.802 2.784 -0.678) 3.385 6.370 ( -0.419 -4.510 -0.616) 4.572 6.373 ( -0.803 -4.931 -1.066) 5.109 6.449 ( 1.434 4.568 0.257) 4.794 6.481 ( -1.834 4.086 0.736) 4.539 6.530 ( 0.586 -1.505 0.302) 1.643 6.549 ( -1.351 -1.119 0.490) 1.821 8.024 ( 1.376 1.662 -0.733) 2.278 8.033 ( 0.596 1.346 0.282) 1.499 8.084 ( -0.588 -1.719 -2.581) 3.156 8.088 ( -0.908 -1.816 -1.481) 2.513 11.433 ( 0.834 0.805 0.457) 1.246 11.448 ( -0.638 0.785 0.512) 1.134 11.453 ( 0.773 -0.641 0.157) 1.016 11.470 ( -0.901 -0.818 0.225) 1.237 12.943 ( 0.884 0.263 -0.082) 0.926 12.949 ( 1.027 -0.155 -0.168) 1.052 12.961 ( -0.799 0.279 -0.162) 0.861 12.971 ( -1.045 -0.437 -0.308) 1.174 14.256 ( 0.958 2.089 0.044) 2.299 14.275 ( -1.062 2.099 -0.043) 2.352 14.315 ( 0.884 -2.607 -0.586) 2.814 14.335 ( -1.113 -2.663 -0.629) 2.954 14.532 ( 0.441 2.370 0.555) 2.474 14.543 ( -0.598 2.089 0.231) 2.185 14.580 ( 0.302 -1.444 0.309) 1.507 14.593 ( -0.944 -1.732 0.043) 1.973 ======================= Grid point 63 (25/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 0.000 0.000 19.588) 19.588 1.282 ( 0.000 0.000 -1.315) 1.315 1.287 ( 0.000 0.000 15.525) 15.525 1.489 ( 0.000 0.000 10.129) 10.129 1.636 ( 0.000 0.000 0.781) 0.781 1.714 ( 0.000 0.000 -2.316) 2.316 1.714 ( 0.000 0.000 7.156) 7.156 1.880 ( 0.000 0.000 21.547) 21.547 1.946 ( 0.000 0.000 2.613) 2.613 1.992 ( 0.000 0.000 -0.705) 0.705 2.027 ( 0.000 0.000 -4.241) 4.241 2.047 ( 0.000 0.000 0.702) 0.702 2.113 ( 0.000 0.000 -3.303) 3.303 2.266 ( 0.000 0.000 -14.278) 14.278 2.291 ( 0.000 0.000 2.496) 2.496 2.305 ( 0.000 0.000 1.798) 1.798 2.362 ( 0.000 0.000 3.325) 3.325 2.514 ( 0.000 0.000 -1.078) 1.078 2.535 ( 0.000 0.000 -1.800) 1.800 2.540 ( 0.000 0.000 2.039) 2.039 2.541 ( 0.000 0.000 0.101) 0.101 2.706 ( 0.000 0.000 -7.116) 7.116 2.765 ( 0.000 0.000 -5.150) 5.150 2.823 ( 0.000 0.000 -3.343) 3.343 3.210 ( 0.000 0.000 6.637) 6.637 3.251 ( 0.000 0.000 9.705) 9.705 3.260 ( 0.000 0.000 10.304) 10.304 3.459 ( 0.000 0.000 -0.117) 0.117 3.500 ( 0.000 0.000 -2.030) 2.030 3.588 ( 0.000 0.000 -5.759) 5.759 3.689 ( 0.000 0.000 -4.395) 4.395 3.791 ( 0.000 0.000 -11.623) 11.623 3.815 ( 0.000 0.000 0.032) 0.032 3.863 ( 0.000 0.000 -3.568) 3.568 3.978 ( 0.000 0.000 -9.483) 9.483 4.084 ( 0.000 0.000 -11.621) 11.621 4.136 ( 0.000 0.000 7.444) 7.444 4.137 ( 0.000 0.000 6.678) 6.678 4.337 ( 0.000 0.000 4.287) 4.287 4.362 ( 0.000 0.000 1.900) 1.900 4.586 ( 0.000 0.000 1.916) 1.916 4.590 ( 0.000 0.000 3.242) 3.242 4.600 ( 0.000 0.000 -2.270) 2.270 4.765 ( 0.000 0.000 4.476) 4.476 4.924 ( 0.000 0.000 4.637) 4.637 4.946 ( 0.000 0.000 3.964) 3.964 5.083 ( 0.000 0.000 2.285) 2.285 5.099 ( 0.000 0.000 -5.192) 5.192 5.197 ( 0.000 0.000 -2.288) 2.288 5.250 ( 0.000 0.000 6.137) 6.137 5.446 ( 0.000 0.000 -5.845) 5.845 5.469 ( 0.000 0.000 -1.148) 1.148 5.609 ( 0.000 0.000 0.005) 0.005 5.680 ( 0.000 0.000 -1.710) 1.710 5.830 ( 0.000 0.000 -4.939) 4.939 5.880 ( 0.000 0.000 -4.792) 4.792 6.229 ( 0.000 0.000 1.104) 1.104 6.287 ( 0.000 0.000 -0.387) 0.387 6.311 ( 0.000 0.000 0.384) 0.384 6.443 ( 0.000 0.000 -1.234) 1.234 6.448 ( 0.000 0.000 -3.533) 3.533 6.467 ( 0.000 0.000 -3.035) 3.035 6.620 ( 0.000 0.000 2.396) 2.396 6.625 ( 0.000 0.000 1.202) 1.202 7.922 ( 0.000 0.000 0.441) 0.441 8.008 ( 0.000 0.000 -2.092) 2.092 8.082 ( 0.000 0.000 -0.221) 0.221 8.134 ( 0.000 0.000 -0.681) 0.681 11.406 ( 0.000 0.000 0.626) 0.626 11.420 ( 0.000 0.000 -0.025) 0.025 11.475 ( 0.000 0.000 0.549) 0.549 11.507 ( 0.000 0.000 -0.336) 0.336 12.914 ( 0.000 0.000 0.242) 0.242 12.915 ( 0.000 0.000 0.249) 0.249 12.976 ( 0.000 0.000 -0.303) 0.303 12.997 ( 0.000 0.000 -0.831) 0.831 14.212 ( 0.000 0.000 0.580) 0.580 14.274 ( 0.000 0.000 -1.569) 1.569 14.317 ( 0.000 0.000 1.222) 1.222 14.400 ( 0.000 0.000 -1.328) 1.328 14.504 ( 0.000 0.000 1.833) 1.833 14.566 ( 0.000 0.000 -0.208) 0.208 14.616 ( 0.000 0.000 0.575) 0.575 14.662 ( 0.000 0.000 -0.712) 0.712 ======================= Grid point 64 (26/40) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -1.698 0.000 19.311) 19.386 1.305 ( 3.323 0.000 5.273) 6.233 1.341 ( 4.427 0.000 8.189) 9.309 1.464 ( -0.813 0.000 8.045) 8.086 1.647 ( 1.293 0.000 1.167) 1.741 1.754 ( 3.771 0.000 -3.275) 4.995 1.778 ( 5.793 0.000 8.786) 10.524 1.898 ( -1.399 0.000 4.245) 4.470 1.911 ( -3.397 0.000 1.986) 3.935 2.007 ( -2.576 0.000 0.031) 2.576 2.011 ( -0.983 0.000 4.286) 4.397 2.032 ( -0.757 0.000 -1.722) 1.881 2.086 ( 0.698 0.000 -0.911) 1.147 2.226 ( -5.356 0.000 2.677) 5.988 2.291 ( 3.796 0.000 -5.680) 6.831 2.332 ( 1.480 0.000 1.599) 2.179 2.409 ( 3.529 0.000 3.031) 4.652 2.475 ( -3.803 0.000 -0.441) 3.829 2.538 ( -0.567 0.000 -1.209) 1.335 2.554 ( 1.201 0.000 -0.697) 1.389 2.560 ( 3.314 0.000 -2.540) 4.175 2.689 ( -1.403 0.000 -4.940) 5.136 2.762 ( -0.721 0.000 -4.916) 4.969 2.846 ( 2.211 0.000 -5.222) 5.671 3.090 ( -7.397 0.000 6.221) 9.665 3.186 ( -5.954 0.000 8.875) 10.688 3.305 ( 1.838 0.000 5.677) 5.967 3.476 ( -1.483 0.000 0.413) 1.539 3.553 ( -0.835 0.000 -0.112) 0.842 3.584 ( 2.923 0.000 -1.335) 3.213 3.586 ( -0.274 0.000 -5.706) 5.713 3.835 ( -2.191 0.000 -5.277) 5.713 3.856 ( 1.574 0.000 -0.983) 1.855 3.941 ( 9.811 0.000 -8.820) 13.193 3.985 ( -1.178 0.000 -4.126) 4.291 4.077 ( -0.302 0.000 -11.381) 11.385 4.114 ( 0.014 0.000 7.306) 7.306 4.184 ( 4.297 0.000 4.468) 6.199 4.305 ( -4.165 0.000 1.445) 4.408 4.340 ( 0.512 0.000 2.568) 2.619 4.589 ( -0.475 0.000 2.239) 2.289 4.597 ( 1.227 0.000 4.027) 4.210 4.638 ( 3.181 0.000 0.445) 3.212 4.738 ( -2.200 0.000 4.143) 4.691 4.943 ( 1.828 0.000 3.940) 4.344 4.962 ( 1.537 0.000 2.992) 3.364 5.072 ( -1.457 0.000 1.787) 2.306 5.091 ( -1.439 0.000 -4.598) 4.818 5.189 ( -0.692 0.000 -2.157) 2.265 5.265 ( 1.893 0.000 4.649) 5.020 5.360 ( -5.044 0.000 -2.640) 5.694 5.551 ( 4.085 0.000 -4.743) 6.260 5.615 ( 0.457 0.000 0.255) 0.524 5.678 ( -0.296 0.000 -1.596) 1.623 5.812 ( -1.728 0.000 -3.532) 3.932 5.869 ( -1.122 0.000 -5.339) 5.456 6.209 ( -1.570 0.000 0.677) 1.710 6.289 ( -0.277 0.000 -0.895) 0.937 6.316 ( 0.562 0.000 0.256) 0.618 6.436 ( -0.455 0.000 -1.115) 1.204 6.439 ( -0.934 0.000 -3.308) 3.437 6.469 ( -0.020 0.000 -2.152) 2.152 6.605 ( -1.410 0.000 2.262) 2.666 6.616 ( -0.965 0.000 1.691) 1.947 7.933 ( 1.186 0.000 0.191) 1.201 8.012 ( 0.435 0.000 -1.996) 2.043 8.077 ( -0.562 0.000 -0.185) 0.592 8.127 ( -0.680 0.000 -0.739) 1.004 11.410 ( 0.432 0.000 0.655) 0.784 11.426 ( 0.588 0.000 -0.024) 0.589 11.472 ( -0.281 0.000 0.585) 0.649 11.504 ( -0.307 0.000 -0.303) 0.431 12.918 ( 0.378 0.000 0.208) 0.432 12.918 ( 0.429 0.000 0.184) 0.467 12.974 ( -0.287 0.000 -0.273) 0.396 12.993 ( -0.373 0.000 -0.787) 0.871 14.215 ( 0.322 0.000 0.582) 0.665 14.275 ( 0.062 0.000 -1.319) 1.320 14.314 ( -0.190 0.000 0.927) 0.946 14.394 ( -0.679 0.000 -1.331) 1.494 14.504 ( 0.004 0.000 1.684) 1.684 14.559 ( -0.697 0.000 -0.068) 0.700 14.611 ( -0.496 0.000 0.531) 0.726 14.653 ( -0.852 0.000 -0.620) 1.054 ======================= Grid point 65 (27/40) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 5.421 0.000 14.463) 15.446 1.397 ( 5.788 0.000 2.490) 6.301 1.438 ( 5.602 0.000 9.228) 10.796 1.502 ( 4.855 0.000 4.373) 6.534 1.683 ( 2.100 0.000 0.651) 2.198 1.741 ( -10.845 0.000 0.162) 10.847 1.822 ( 0.308 0.000 -0.303) 0.432 1.838 ( -2.078 0.000 0.686) 2.188 1.887 ( -2.954 0.000 -2.037) 3.588 1.959 ( -0.743 0.000 -3.114) 3.201 1.985 ( 5.184 0.000 4.319) 6.747 1.998 ( -4.431 0.000 4.318) 6.187 2.145 ( -1.111 0.000 0.189) 1.127 2.166 ( 5.295 0.000 4.067) 6.677 2.310 ( -2.312 0.000 1.565) 2.792 2.369 ( -5.698 0.000 -5.192) 7.709 2.393 ( 3.606 0.000 2.013) 4.129 2.496 ( 4.141 0.000 4.674) 6.244 2.503 ( -2.661 0.000 -2.334) 3.540 2.565 ( -0.711 0.000 -3.804) 3.869 2.644 ( -0.519 0.000 -5.593) 5.617 2.710 ( 8.499 0.000 1.341) 8.605 2.713 ( -4.411 0.000 -0.844) 4.491 2.894 ( 2.400 0.000 -7.061) 7.458 3.000 ( -1.262 0.000 2.235) 2.567 3.083 ( -2.985 0.000 8.781) 9.275 3.278 ( -5.391 0.000 -2.442) 5.918 3.452 ( -1.640 0.000 2.241) 2.778 3.523 ( 2.992 0.000 3.625) 4.701 3.576 ( -0.725 0.000 -3.999) 4.064 3.708 ( 4.007 0.000 5.065) 6.459 3.774 ( -4.996 0.000 -9.204) 10.472 3.849 ( -1.627 0.000 0.673) 1.761 3.896 ( -5.691 0.000 5.124) 7.658 4.081 ( 3.710 0.000 -9.611) 10.302 4.125 ( 6.701 0.000 -8.648) 10.940 4.140 ( 0.690 0.000 1.443) 1.600 4.231 ( -3.150 0.000 3.064) 4.394 4.292 ( 6.504 0.000 2.204) 6.868 4.397 ( 5.241 0.000 -0.152) 5.244 4.559 ( -2.331 0.000 5.014) 5.529 4.623 ( 0.090 0.000 7.589) 7.589 4.704 ( 3.907 0.000 3.750) 5.415 4.716 ( 1.309 0.000 -0.982) 1.636 4.984 ( 1.489 0.000 0.815) 1.697 5.002 ( 2.324 0.000 0.474) 2.372 5.022 ( -3.494 0.000 1.120) 3.669 5.044 ( -2.375 0.000 -0.882) 2.534 5.172 ( -1.305 0.000 -1.365) 1.889 5.243 ( -5.425 0.000 -1.995) 5.781 5.340 ( 3.793 0.000 1.247) 3.993 5.588 ( -0.840 0.000 -5.956) 6.015 5.623 ( 0.355 0.000 0.608) 0.704 5.667 ( -0.946 0.000 -1.004) 1.379 5.782 ( -0.835 0.000 -1.754) 1.942 5.843 ( -1.528 0.000 -4.917) 5.149 6.187 ( -0.439 0.000 -0.228) 0.495 6.269 ( -1.733 0.000 -1.917) 2.584 6.333 ( 1.219 0.000 -0.181) 1.232 6.417 ( -1.247 0.000 -2.757) 3.026 6.433 ( 0.150 0.000 -0.227) 0.272 6.464 ( -0.487 0.000 -1.039) 1.148 6.576 ( -1.440 0.000 2.513) 2.896 6.591 ( -1.511 0.000 1.939) 2.458 7.963 ( 1.858 0.000 -0.354) 1.891 8.025 ( 0.944 0.000 -2.178) 2.374 8.061 ( -1.039 0.000 0.226) 1.063 8.109 ( -1.282 0.000 -0.776) 1.498 11.421 ( 0.735 0.000 0.718) 1.027 11.441 ( 0.967 0.000 -0.024) 0.967 11.465 ( -0.536 0.000 0.661) 0.851 11.495 ( -0.625 0.000 -0.222) 0.664 12.927 ( 0.575 0.000 0.130) 0.589 12.930 ( 0.788 0.000 0.016) 0.789 12.966 ( -0.507 0.000 -0.184) 0.540 12.983 ( -0.691 0.000 -0.659) 0.955 14.224 ( 0.644 0.000 0.585) 0.871 14.272 ( -0.517 0.000 -0.292) 0.594 14.315 ( 0.415 0.000 -0.212) 0.466 14.376 ( -1.141 0.000 -1.331) 1.753 14.505 ( 0.158 0.000 1.318) 1.328 14.542 ( -1.006 0.000 0.229) 1.032 14.602 ( -0.365 0.000 0.346) 0.503 14.633 ( -1.197 0.000 -0.445) 1.277 ======================= Grid point 66 (28/40) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 12.439 0.000 6.492) 14.031 1.483 ( -14.025 0.000 1.025) 14.062 1.497 ( 4.369 0.000 1.643) 4.668 1.531 ( 2.302 0.000 5.051) 5.551 1.637 ( 7.471 0.000 0.578) 7.493 1.719 ( 2.838 0.000 4.515) 5.332 1.779 ( -1.276 0.000 0.220) 1.295 1.781 ( -7.062 0.000 -1.305) 7.181 1.820 ( -1.528 0.000 2.381) 2.829 1.860 ( -7.308 0.000 8.718) 11.376 2.033 ( 6.166 0.000 -6.767) 9.155 2.119 ( 7.044 0.000 3.908) 8.056 2.141 ( -3.363 0.000 -4.664) 5.750 2.233 ( -4.484 0.000 0.574) 4.521 2.276 ( 5.159 0.000 5.473) 7.521 2.321 ( 3.633 0.000 -5.504) 6.595 2.379 ( -4.712 0.000 3.358) 5.786 2.457 ( -7.929 0.000 -3.868) 8.823 2.510 ( 3.624 0.000 -4.039) 5.427 2.590 ( -4.202 0.000 -4.559) 6.200 2.591 ( 3.498 0.000 2.412) 4.249 2.646 ( -2.490 0.000 3.416) 4.227 2.856 ( 4.651 0.000 1.216) 4.807 2.905 ( -1.240 0.000 -2.353) 2.660 3.036 ( 4.431 0.000 -1.495) 4.677 3.149 ( -7.090 0.000 -3.339) 7.837 3.157 ( 10.449 0.000 4.785) 11.493 3.364 ( -8.791 0.000 3.299) 9.389 3.579 ( 1.809 0.000 -3.157) 3.638 3.619 ( 5.771 0.000 5.206) 7.772 3.653 ( -5.960 0.000 -6.219) 8.614 3.710 ( -3.170 0.000 4.807) 5.758 3.824 ( -0.661 0.000 1.508) 1.646 3.831 ( -1.571 0.000 2.654) 3.084 4.148 ( 0.840 0.000 1.982) 2.152 4.167 ( 4.697 0.000 -7.805) 9.109 4.179 ( -2.282 0.000 3.104) 3.853 4.210 ( 1.120 0.000 -8.076) 8.154 4.412 ( 5.405 0.000 0.779) 5.461 4.467 ( 0.463 0.000 -0.742) 0.875 4.533 ( 0.514 0.000 7.870) 7.886 4.580 ( -3.519 0.000 7.750) 8.511 4.800 ( 6.416 0.000 3.291) 7.211 4.800 ( 6.360 0.000 -2.577) 6.863 4.923 ( -6.092 0.000 -2.167) 6.466 4.926 ( -6.012 0.000 -0.097) 6.012 5.067 ( 3.678 0.000 0.853) 3.776 5.071 ( 3.356 0.000 0.865) 3.466 5.132 ( -2.919 0.000 -0.409) 2.948 5.144 ( -4.565 0.000 -1.346) 4.759 5.423 ( 4.925 0.000 -1.574) 5.171 5.523 ( -5.163 0.000 -4.408) 6.789 5.630 ( 0.543 0.000 0.571) 0.788 5.646 ( -1.087 0.000 -0.055) 1.088 5.788 ( 1.196 0.000 -2.201) 2.505 5.815 ( -1.458 0.000 -3.431) 3.728 6.196 ( 1.308 0.000 -1.304) 1.846 6.231 ( -2.130 0.000 -2.034) 2.945 6.361 ( 1.667 0.000 -0.991) 1.939 6.392 ( -1.509 0.000 -1.981) 2.490 6.440 ( 0.552 0.000 0.138) 0.569 6.452 ( -0.681 0.000 -0.219) 0.715 6.558 ( -0.311 0.000 2.446) 2.466 6.565 ( -1.029 0.000 2.166) 2.398 8.000 ( 1.913 0.000 -0.965) 2.142 8.032 ( -1.241 0.000 -2.535) 2.823 8.053 ( 1.126 0.000 0.760) 1.359 8.081 ( -1.581 0.000 -0.589) 1.687 11.436 ( 0.835 0.000 0.763) 1.132 11.451 ( -0.667 0.000 0.722) 0.983 11.461 ( 0.987 0.000 -0.042) 0.988 11.480 ( -0.915 0.000 -0.133) 0.925 12.939 ( 0.634 0.000 0.032) 0.635 12.945 ( 0.476 0.000 -0.161) 0.502 12.957 ( -0.175 0.000 -0.122) 0.213 12.968 ( -0.867 0.000 -0.450) 0.977 14.239 ( 0.906 0.000 0.569) 1.070 14.257 ( -0.955 0.000 0.412) 1.040 14.330 ( 1.063 0.000 -1.041) 1.488 14.353 ( -1.278 0.000 -1.282) 1.810 14.511 ( 0.486 0.000 0.898) 1.021 14.524 ( -0.855 0.000 0.537) 1.009 14.600 ( 0.267 0.000 0.055) 0.273 14.612 ( -0.933 0.000 -0.230) 0.961 ======================= Grid point 70 (29/40) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 0.000 5.393 14.321) 15.303 1.195 ( 0.000 -4.391 13.977) 14.650 1.211 ( 0.000 -1.953 9.160) 9.366 1.356 ( 0.000 -9.235 13.103) 16.030 1.651 ( 0.000 2.531 0.966) 2.709 1.708 ( 0.000 -1.427 -1.710) 2.227 1.842 ( 0.000 6.363 2.309) 6.769 1.925 ( 0.000 -0.877 4.679) 4.761 1.972 ( 0.000 2.458 7.718) 8.100 1.990 ( 0.000 -0.144 0.414) 0.439 2.051 ( 0.000 2.592 -2.150) 3.367 2.091 ( 0.000 1.743 1.687) 2.426 2.181 ( 0.000 3.905 0.910) 4.010 2.196 ( 0.000 -1.822 1.251) 2.210 2.286 ( 0.000 0.602 -10.524) 10.541 2.347 ( 0.000 -3.107 -0.648) 3.174 2.412 ( 0.000 0.457 1.518) 1.585 2.430 ( 0.000 -1.327 -5.019) 5.191 2.494 ( 0.000 5.132 0.373) 5.146 2.597 ( 0.000 3.884 -0.828) 3.971 2.619 ( 0.000 -0.479 -1.310) 1.394 2.741 ( 0.000 -6.282 0.926) 6.349 2.778 ( 0.000 4.213 -0.992) 4.328 2.819 ( 0.000 6.867 -3.217) 7.583 3.009 ( 0.000 -11.525 3.576) 12.067 3.044 ( 0.000 -12.008 3.403) 12.481 3.263 ( 0.000 1.477 8.398) 8.527 3.365 ( 0.000 -6.800 3.599) 7.693 3.567 ( 0.000 5.192 -2.869) 5.932 3.666 ( 0.000 -0.384 -4.220) 4.238 3.749 ( 0.000 4.084 -4.596) 6.148 3.818 ( 0.000 1.275 -5.741) 5.881 3.838 ( 0.000 -0.065 -3.525) 3.526 3.844 ( 0.000 0.811 -4.005) 4.087 4.118 ( 0.000 7.547 -9.928) 12.470 4.127 ( 0.000 3.145 -2.990) 4.339 4.165 ( 0.000 2.490 -0.985) 2.677 4.171 ( 0.000 3.009 7.180) 7.785 4.271 ( 0.000 -5.959 4.969) 7.759 4.292 ( 0.000 -5.353 4.459) 6.967 4.556 ( 0.000 -0.765 -0.569) 0.953 4.586 ( 0.000 -1.004 4.114) 4.235 4.608 ( 0.000 1.361 0.912) 1.639 4.657 ( 0.000 -4.309 -0.390) 4.327 4.980 ( 0.000 2.461 0.040) 2.462 5.007 ( 0.000 2.192 2.807) 3.561 5.054 ( 0.000 -1.840 4.806) 5.146 5.058 ( 0.000 -2.813 -0.494) 2.856 5.231 ( 0.000 2.710 -2.513) 3.696 5.282 ( 0.000 0.179 2.952) 2.958 5.395 ( 0.000 -0.545 -3.392) 3.436 5.440 ( 0.000 -2.239 -1.069) 2.481 5.676 ( 0.000 4.129 -0.106) 4.130 5.710 ( 0.000 2.537 -1.966) 3.209 5.799 ( 0.000 -4.890 -0.937) 4.979 5.801 ( 0.000 -2.689 -3.643) 4.528 6.288 ( 0.000 2.968 -1.241) 3.217 6.290 ( 0.000 1.228 0.808) 1.470 6.372 ( 0.000 -2.027 -0.641) 2.126 6.388 ( 0.000 0.964 -0.983) 1.377 6.433 ( 0.000 1.645 -3.639) 3.994 6.511 ( 0.000 0.300 -3.647) 3.659 6.597 ( 0.000 -0.773 1.651) 1.823 6.621 ( 0.000 -0.984 0.517) 1.112 7.939 ( 0.000 1.470 0.172) 1.480 7.982 ( 0.000 -1.917 -1.035) 2.178 8.092 ( 0.000 0.901 -0.438) 1.001 8.119 ( 0.000 -1.157 -0.678) 1.341 11.410 ( 0.000 0.299 0.463) 0.551 11.417 ( 0.000 -0.263 0.138) 0.297 11.484 ( 0.000 0.672 0.234) 0.712 11.500 ( 0.000 -0.571 -0.185) 0.600 12.914 ( 0.000 0.002 0.256) 0.256 12.914 ( 0.000 -0.033 0.257) 0.259 12.981 ( 0.000 0.404 -0.439) 0.596 12.992 ( 0.000 -0.411 -0.702) 0.813 14.229 ( 0.000 1.356 0.176) 1.367 14.261 ( 0.000 -1.128 -0.934) 1.465 14.330 ( 0.000 1.047 0.403) 1.122 14.364 ( 0.000 -1.957 -0.501) 2.020 14.554 ( 0.000 2.986 0.879) 3.113 14.576 ( 0.000 0.691 0.128) 0.703 14.607 ( 0.000 -0.615 0.342) 0.704 14.632 ( 0.000 -2.303 -0.252) 2.316 ======================= Grid point 71 (30/40) ======================= q-point: ( 0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -1.905 5.027 16.208) 17.076 1.210 ( 1.964 -5.790 7.928) 10.011 1.288 ( 6.016 -1.234 12.182) 13.643 1.368 ( 2.206 -6.714 9.716) 12.014 1.679 ( 2.489 3.103 0.407) 3.998 1.746 ( 3.427 -1.723 -2.026) 4.338 1.859 ( 2.025 3.874 2.433) 5.003 1.891 ( -3.310 0.043 1.510) 3.639 1.955 ( -2.354 2.440 3.253) 4.698 1.996 ( -2.734 -0.395 3.454) 4.423 2.045 ( -0.177 1.963 -3.122) 3.692 2.103 ( 1.348 -0.275 2.988) 3.289 2.143 ( -1.549 3.983 0.196) 4.278 2.181 ( -2.114 2.046 0.790) 3.046 2.288 ( 0.005 -2.304 -4.823) 5.344 2.340 ( -0.052 -3.278 -0.216) 3.285 2.412 ( -0.436 0.419 -2.360) 2.436 2.445 ( 1.311 -1.417 -3.660) 4.138 2.511 ( 1.973 6.275 1.371) 6.719 2.585 ( -1.197 3.902 0.356) 4.097 2.641 ( 1.053 -2.177 -4.534) 5.139 2.721 ( -1.148 -1.052 2.877) 3.271 2.787 ( 1.690 3.694 0.292) 4.073 2.827 ( 0.219 1.676 -1.086) 2.010 2.964 ( -1.886 -7.060 2.046) 7.588 3.086 ( 1.752 -12.698 1.832) 12.949 3.234 ( -2.944 4.602 6.154) 8.229 3.389 ( 1.634 -7.609 2.981) 8.333 3.551 ( -1.484 4.599 -2.254) 5.332 3.630 ( -5.375 1.649 -3.904) 6.845 3.701 ( 1.094 1.820 -2.859) 3.561 3.767 ( -2.252 -4.629 -4.334) 6.729 3.871 ( 1.757 3.191 -2.966) 4.697 3.929 ( 1.964 -1.535 -3.385) 4.203 4.084 ( 0.102 5.053 -2.472) 5.627 4.146 ( -2.598 4.174 0.129) 4.918 4.163 ( 3.152 2.471 0.654) 4.058 4.228 ( 4.512 2.835 -1.513) 5.540 4.265 ( -1.728 -2.774 0.785) 3.362 4.291 ( 1.969 -3.626 3.032) 5.121 4.580 ( 1.173 -0.167 1.791) 2.148 4.605 ( 2.550 -0.215 3.561) 4.386 4.623 ( 1.952 0.460 1.081) 2.278 4.672 ( 1.172 -3.480 -0.505) 3.707 4.975 ( -1.154 1.183 1.450) 2.199 4.986 ( -1.354 0.726 -0.035) 1.537 5.046 ( -0.655 -0.935 4.609) 4.749 5.073 ( 0.764 -1.716 0.112) 1.881 5.228 ( -0.521 2.627 -1.708) 3.177 5.273 ( -0.345 -0.533 2.659) 2.734 5.364 ( -2.629 2.084 -2.102) 3.959 5.456 ( 1.202 -4.996 -2.110) 5.555 5.685 ( 0.557 3.673 -0.479) 3.746 5.712 ( -0.135 2.930 -2.108) 3.612 5.779 ( -1.647 -3.128 -1.692) 3.919 5.798 ( -0.461 -4.351 -3.245) 5.448 6.265 ( -1.412 3.634 -0.278) 3.908 6.301 ( 0.221 1.219 -0.190) 1.254 6.374 ( 0.080 -2.044 -0.547) 2.118 6.387 ( -0.111 -0.677 -1.108) 1.303 6.421 ( -0.980 2.520 -2.740) 3.850 6.503 ( -0.758 0.395 -3.208) 3.320 6.585 ( -1.165 -0.622 1.635) 2.102 6.612 ( -0.985 -1.013 0.483) 1.493 7.949 ( 1.057 1.355 0.006) 1.719 7.988 ( 0.699 -1.729 -1.027) 2.129 8.087 ( -0.601 0.873 -0.462) 1.156 8.112 ( -0.662 -1.142 -0.719) 1.503 11.414 ( 0.470 0.329 0.485) 0.752 11.422 ( 0.549 -0.295 0.145) 0.640 11.481 ( -0.305 0.661 0.287) 0.782 11.497 ( -0.312 -0.575 -0.140) 0.669 12.918 ( 0.397 -0.012 0.209) 0.449 12.918 ( 0.429 -0.011 0.206) 0.476 12.978 ( -0.318 0.383 -0.404) 0.641 12.988 ( -0.360 -0.399 -0.661) 0.852 14.232 ( 0.354 1.383 0.184) 1.439 14.265 ( 0.370 -1.074 -0.915) 1.459 14.324 ( -0.603 0.956 0.397) 1.198 14.358 ( -0.588 -1.975 -0.541) 2.131 14.550 ( -0.329 2.770 0.848) 2.915 14.571 ( -0.516 0.820 0.201) 0.989 14.601 ( -0.568 -0.656 0.324) 0.926 14.626 ( -0.647 -2.143 -0.267) 2.255 ======================= Grid point 72 (31/40) ======================= q-point: ( 0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 5.175 5.535 11.945) 14.146 1.280 ( 5.756 -8.048 6.435) 11.803 1.417 ( 6.966 -0.593 9.172) 11.532 1.451 ( 6.307 -3.233 6.450) 9.583 1.716 ( -1.277 3.894 -0.641) 4.148 1.772 ( -4.968 1.795 -0.433) 5.300 1.819 ( 0.961 -0.883 -1.107) 1.711 1.856 ( -4.578 -2.781 -0.677) 5.399 1.915 ( -0.485 3.103 -0.224) 3.148 1.940 ( -1.709 -0.345 1.857) 2.547 2.015 ( -4.796 2.425 2.181) 5.800 2.079 ( 0.859 0.151 0.463) 0.988 2.134 ( -1.018 5.119 0.190) 5.222 2.196 ( 3.365 -0.285 3.890) 5.151 2.283 ( 0.875 -1.450 -1.417) 2.208 2.343 ( -1.213 -3.092 -3.013) 4.485 2.400 ( -0.240 0.994 -1.727) 2.007 2.447 ( -1.488 -3.553 -3.585) 5.262 2.540 ( -3.262 1.690 -2.798) 4.618 2.587 ( 5.187 7.479 6.193) 11.009 2.601 ( -4.481 -3.373 -4.148) 6.976 2.753 ( 3.479 0.634 1.575) 3.871 2.801 ( -0.075 3.750 3.518) 5.143 2.887 ( 6.931 -1.459 0.576) 7.106 2.957 ( 0.717 -2.039 -1.044) 2.400 3.084 ( -1.820 -8.510 0.070) 8.703 3.159 ( -4.832 5.885 1.414) 7.745 3.384 ( -3.299 -8.930 0.067) 9.520 3.531 ( 0.358 2.081 0.043) 2.112 3.562 ( -1.131 1.022 -2.758) 3.151 3.710 ( -0.603 -0.202 1.200) 1.358 3.739 ( -1.928 -4.063 -1.742) 4.823 3.895 ( 0.842 3.172 -0.995) 3.429 3.938 ( 0.999 1.136 -1.035) 1.833 4.044 ( -4.016 1.884 1.567) 4.705 4.129 ( -0.136 -1.374 -0.467) 1.458 4.230 ( 0.690 1.628 -0.045) 1.769 4.271 ( 5.307 5.449 -2.324) 7.953 4.297 ( 3.393 -1.517 -0.256) 3.725 4.368 ( 5.109 -1.448 -1.649) 5.561 4.598 ( 0.552 2.792 3.011) 4.143 4.646 ( 1.210 2.109 4.876) 5.448 4.673 ( 2.115 -2.181 1.075) 3.222 4.704 ( 3.189 -1.352 0.126) 3.466 4.946 ( -1.361 -1.509 -0.223) 2.044 4.962 ( -1.338 -2.682 -0.947) 3.143 5.034 ( -1.081 1.138 3.277) 3.633 5.054 ( -2.679 -0.107 1.322) 2.989 5.214 ( -0.496 3.007 -0.358) 3.068 5.288 ( 1.290 -2.238 -0.319) 2.603 5.325 ( -0.537 4.645 -0.480) 4.701 5.470 ( -0.213 -6.642 -2.616) 7.141 5.682 ( -0.891 2.738 -0.970) 3.038 5.697 ( -1.268 2.477 -1.625) 3.223 5.750 ( -1.055 -2.277 -1.713) 3.039 5.786 ( -0.982 -4.125 -3.675) 5.611 6.243 ( -0.675 4.453 -0.035) 4.504 6.295 ( -0.931 2.160 -0.672) 2.446 6.371 ( -0.361 -2.656 -0.299) 2.697 6.377 ( -0.871 -4.830 -0.758) 4.966 6.417 ( 0.803 4.935 -1.136) 5.128 6.489 ( -0.580 1.492 -2.299) 2.802 6.558 ( -1.529 -0.963 1.421) 2.299 6.587 ( -1.610 -1.171 0.345) 2.021 7.976 ( 1.698 1.105 -0.343) 2.055 8.007 ( 1.282 -1.338 -1.062) 2.136 8.070 ( -1.143 0.795 -0.464) 1.467 8.094 ( -1.243 -1.090 -0.775) 1.826 11.426 ( 0.795 0.406 0.530) 1.039 11.436 ( 0.916 -0.371 0.155) 1.001 11.473 ( -0.585 0.626 0.403) 0.947 11.488 ( -0.621 -0.575 -0.035) 0.847 12.928 ( 0.651 0.067 0.112) 0.664 12.930 ( 0.766 -0.059 0.053) 0.770 12.970 ( -0.581 0.321 -0.303) 0.730 12.978 ( -0.665 -0.365 -0.541) 0.932 14.242 ( 0.698 1.458 0.205) 1.629 14.274 ( 0.528 -0.599 -0.795) 1.127 14.310 ( -0.809 0.379 0.301) 0.942 14.343 ( -1.009 -2.018 -0.620) 2.340 14.544 ( -0.267 2.362 0.708) 2.480 14.559 ( -0.646 1.244 0.254) 1.425 14.589 ( -0.546 -0.908 0.260) 1.091 14.610 ( -0.976 -1.848 -0.242) 2.104 ======================= Grid point 73 (32/40) ======================= q-point: ( 0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 11.276 4.622 5.553) 13.392 1.420 ( 8.221 -6.844 3.575) 11.279 1.486 ( -6.509 1.012 3.579) 7.496 1.523 ( -1.681 -1.473 3.134) 3.849 1.643 ( 5.118 3.375 3.493) 7.056 1.713 ( -2.809 -1.375 1.325) 3.396 1.770 ( -4.030 0.291 2.082) 4.545 1.796 ( -4.278 -1.077 2.574) 5.107 1.889 ( -0.812 3.501 1.325) 3.830 1.917 ( -3.538 5.649 0.413) 6.678 1.973 ( 4.213 -3.734 -3.473) 6.615 2.055 ( -3.808 -5.455 -2.466) 7.095 2.190 ( 5.469 5.310 1.943) 7.867 2.271 ( 3.950 0.201 1.489) 4.226 2.289 ( -3.070 2.514 0.599) 4.013 2.344 ( 4.599 -0.025 -0.986) 4.704 2.372 ( -3.742 -0.684 0.067) 3.804 2.429 ( 0.980 -4.174 -1.211) 4.455 2.459 ( -5.004 -0.523 -4.330) 6.637 2.496 ( -5.024 -3.712 -1.829) 6.508 2.693 ( 4.967 7.362 2.871) 9.333 2.765 ( -2.343 8.120 1.277) 8.548 2.862 ( 5.989 -3.627 0.944) 7.065 2.961 ( -2.272 -2.926 -2.462) 4.448 3.014 ( 2.355 -1.254 0.453) 2.706 3.046 ( -1.908 2.616 -1.357) 3.511 3.106 ( 4.691 -3.653 2.182) 6.334 3.263 ( -8.524 -8.557 -0.474) 12.088 3.566 ( 2.691 1.595 -0.142) 3.131 3.582 ( 1.833 1.639 -1.180) 2.727 3.680 ( -2.194 -2.872 0.903) 3.726 3.685 ( -2.852 -2.569 -1.866) 4.268 3.905 ( 0.683 5.527 2.422) 6.072 3.931 ( -2.033 7.710 3.293) 8.627 4.030 ( 2.501 -5.105 0.839) 5.746 4.087 ( -3.173 -5.052 1.772) 6.223 4.290 ( 3.758 4.170 -2.832) 6.287 4.321 ( 0.955 6.184 -4.139) 7.502 4.386 ( 4.099 -3.165 0.065) 5.179 4.429 ( 0.338 -2.862 -1.431) 3.217 4.602 ( 0.646 5.230 4.407) 6.870 4.635 ( -2.037 4.972 4.759) 7.177 4.726 ( 3.661 -4.668 1.735) 6.180 4.763 ( 1.402 -4.303 0.191) 4.530 4.925 ( -0.982 0.452 0.082) 1.085 4.931 ( -1.830 0.947 -1.350) 2.463 5.003 ( -0.904 -3.069 0.946) 3.337 5.010 ( -1.531 -3.072 0.922) 3.554 5.228 ( 1.957 6.473 -0.153) 6.764 5.271 ( -2.128 7.218 -1.304) 7.637 5.370 ( 3.764 -4.407 -0.992) 5.880 5.438 ( -3.025 -6.126 -2.561) 7.296 5.668 ( -0.232 2.633 -0.882) 2.786 5.675 ( -0.877 2.523 -1.057) 2.872 5.742 ( 0.279 -3.170 -2.054) 3.787 5.760 ( -1.450 -3.983 -2.812) 5.086 6.245 ( 0.812 4.216 -0.186) 4.297 6.269 ( -1.562 3.440 -0.673) 3.838 6.364 ( -0.162 -4.792 0.089) 4.795 6.366 ( -0.337 -4.178 0.112) 4.193 6.443 ( 1.741 4.562 -0.820) 4.951 6.474 ( -1.285 3.899 -1.306) 4.308 6.540 ( -0.021 -2.215 0.724) 2.330 6.556 ( -1.459 -1.696 0.245) 2.251 8.010 ( 1.823 0.906 -0.703) 2.153 8.034 ( 1.163 -0.631 -1.822) 2.252 8.045 ( -1.138 0.329 0.292) 1.220 8.067 ( -1.590 -1.055 -0.713) 2.037 11.443 ( 0.899 0.501 0.551) 1.167 11.455 ( 0.908 -0.365 0.170) 0.993 11.460 ( -0.696 0.471 0.474) 0.965 11.473 ( -0.885 -0.546 0.070) 1.042 12.942 ( 0.750 0.202 -0.020) 0.777 12.946 ( 0.824 -0.056 -0.146) 0.839 12.957 ( -0.655 0.142 -0.164) 0.690 12.964 ( -0.848 -0.320 -0.358) 0.974 14.258 ( 0.949 1.567 0.212) 1.845 14.275 ( -0.649 1.393 -0.036) 1.538 14.305 ( 0.549 -1.753 -0.437) 1.888 14.322 ( -1.116 -2.051 -0.666) 2.428 14.542 ( 0.111 2.054 0.465) 2.109 14.548 ( -0.476 1.769 0.269) 1.852 14.584 ( 0.080 -1.332 0.124) 1.340 14.592 ( -0.757 -1.598 -0.100) 1.771 ======================= Grid point 84 (33/40) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 0.000 0.000 4.640) 4.640 1.414 ( 0.000 0.000 -2.630) 2.630 1.424 ( 0.000 0.000 18.547) 18.547 1.643 ( 0.000 0.000 2.689) 2.689 1.676 ( 0.000 0.000 2.993) 2.993 1.707 ( 0.000 0.000 1.239) 1.239 1.846 ( 0.000 0.000 4.163) 4.163 1.884 ( 0.000 0.000 -12.220) 12.220 1.927 ( 0.000 0.000 -1.802) 1.802 1.934 ( 0.000 0.000 0.750) 0.750 2.011 ( 0.000 0.000 -4.341) 4.341 2.057 ( 0.000 0.000 -8.864) 8.864 2.102 ( 0.000 0.000 8.031) 8.031 2.194 ( 0.000 0.000 9.423) 9.423 2.249 ( 0.000 0.000 -6.183) 6.183 2.301 ( 0.000 0.000 -2.338) 2.338 2.458 ( 0.000 0.000 5.791) 5.791 2.508 ( 0.000 0.000 0.336) 0.336 2.562 ( 0.000 0.000 0.913) 0.913 2.567 ( 0.000 0.000 2.899) 2.899 2.599 ( 0.000 0.000 1.458) 1.458 2.643 ( 0.000 0.000 -6.932) 6.932 2.648 ( 0.000 0.000 2.898) 2.898 2.749 ( 0.000 0.000 -4.713) 4.713 3.337 ( 0.000 0.000 6.373) 6.373 3.411 ( 0.000 0.000 1.672) 1.672 3.439 ( 0.000 0.000 5.770) 5.770 3.461 ( 0.000 0.000 -1.219) 1.219 3.521 ( 0.000 0.000 5.064) 5.064 3.527 ( 0.000 0.000 3.719) 3.719 3.601 ( 0.000 0.000 -4.533) 4.533 3.647 ( 0.000 0.000 1.002) 1.002 3.744 ( 0.000 0.000 -13.420) 13.420 3.796 ( 0.000 0.000 -0.981) 0.981 3.804 ( 0.000 0.000 -1.983) 1.983 3.835 ( 0.000 0.000 -13.186) 13.186 4.240 ( 0.000 0.000 3.524) 3.524 4.255 ( 0.000 0.000 2.682) 2.682 4.392 ( 0.000 0.000 1.102) 1.102 4.393 ( 0.000 0.000 1.318) 1.318 4.607 ( 0.000 0.000 0.546) 0.546 4.613 ( 0.000 0.000 -0.042) 0.042 4.656 ( 0.000 0.000 8.335) 8.335 4.857 ( 0.000 0.000 -10.322) 10.322 4.892 ( 0.000 0.000 6.844) 6.844 4.978 ( 0.000 0.000 -1.353) 1.353 5.118 ( 0.000 0.000 1.629) 1.629 5.134 ( 0.000 0.000 7.810) 7.810 5.154 ( 0.000 0.000 -2.093) 2.093 5.295 ( 0.000 0.000 -7.434) 7.434 5.365 ( 0.000 0.000 3.523) 3.523 5.432 ( 0.000 0.000 -2.807) 2.807 5.616 ( 0.000 0.000 0.885) 0.885 5.644 ( 0.000 0.000 -1.867) 1.867 5.775 ( 0.000 0.000 -0.598) 0.598 5.802 ( 0.000 0.000 -3.024) 3.024 6.246 ( 0.000 0.000 0.917) 0.917 6.269 ( 0.000 0.000 -1.360) 1.360 6.330 ( 0.000 0.000 1.664) 1.664 6.378 ( 0.000 0.000 -3.285) 3.285 6.428 ( 0.000 0.000 -0.419) 0.419 6.429 ( 0.000 0.000 -0.821) 0.821 6.651 ( 0.000 0.000 1.209) 1.209 6.657 ( 0.000 0.000 0.837) 0.837 7.934 ( 0.000 0.000 0.830) 0.830 7.959 ( 0.000 0.000 -1.990) 1.990 8.098 ( 0.000 0.000 1.022) 1.022 8.116 ( 0.000 0.000 -0.964) 0.964 11.417 ( 0.000 0.000 0.428) 0.428 11.421 ( 0.000 0.000 0.002) 0.002 11.485 ( 0.000 0.000 0.547) 0.547 11.497 ( 0.000 0.000 -0.627) 0.627 12.918 ( 0.000 0.000 0.167) 0.167 12.919 ( 0.000 0.000 0.118) 0.118 12.974 ( 0.000 0.000 0.119) 0.119 12.982 ( 0.000 0.000 -0.665) 0.665 14.226 ( 0.000 0.000 0.910) 0.910 14.247 ( 0.000 0.000 -1.242) 1.242 14.343 ( 0.000 0.000 1.457) 1.457 14.372 ( 0.000 0.000 -1.539) 1.539 14.536 ( 0.000 0.000 1.398) 1.398 14.557 ( 0.000 0.000 -0.767) 0.767 14.630 ( 0.000 0.000 0.833) 0.833 14.647 ( 0.000 0.000 -0.845) 0.845 ======================= Grid point 85 (34/40) ======================= q-point: ( 0.14 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 3.387 0.000 4.251) 5.436 1.391 ( -3.062 0.000 18.793) 19.041 1.441 ( 2.657 0.000 -2.594) 3.714 1.622 ( -1.776 0.000 6.758) 6.987 1.700 ( 2.114 0.000 2.789) 3.500 1.719 ( 1.567 0.000 0.432) 1.626 1.752 ( -6.092 0.000 -13.020) 14.374 1.810 ( -4.815 0.000 -8.012) 9.347 1.928 ( -0.764 0.000 1.560) 1.737 1.993 ( -1.861 0.000 -3.079) 3.598 2.005 ( 5.733 0.000 6.361) 8.564 2.082 ( -1.848 0.000 6.807) 7.054 2.143 ( 3.384 0.000 -5.258) 6.253 2.210 ( -3.831 0.000 -4.917) 6.233 2.260 ( 7.310 0.000 5.030) 8.874 2.336 ( 3.358 0.000 -2.028) 3.923 2.451 ( -2.428 0.000 3.051) 3.899 2.509 ( -0.196 0.000 -1.103) 1.120 2.537 ( -0.907 0.000 3.332) 3.453 2.547 ( -1.873 0.000 2.497) 3.121 2.592 ( -0.972 0.000 -0.557) 1.121 2.648 ( 0.528 0.000 -6.623) 6.644 2.660 ( 1.807 0.000 4.264) 4.631 2.760 ( 1.235 0.000 -4.532) 4.697 3.211 ( -8.338 0.000 6.121) 10.343 3.322 ( -7.148 0.000 -4.566) 8.482 3.358 ( -5.847 0.000 7.844) 9.784 3.470 ( -0.450 0.000 -4.085) 4.109 3.530 ( 0.214 0.000 4.110) 4.115 3.593 ( 1.898 0.000 8.346) 8.560 3.672 ( 10.410 0.000 6.364) 12.201 3.684 ( -3.899 0.000 -9.581) 10.344 3.781 ( 7.966 0.000 -8.206) 11.436 3.834 ( 2.600 0.000 -0.489) 2.645 3.844 ( 2.304 0.000 -11.409) 11.639 3.870 ( 4.267 0.000 -4.568) 6.251 4.262 ( 0.713 0.000 4.140) 4.201 4.264 ( 2.397 0.000 3.406) 4.165 4.332 ( -4.663 0.000 1.717) 4.969 4.366 ( -2.290 0.000 -0.371) 2.320 4.614 ( 0.521 0.000 0.709) 0.880 4.623 ( 1.271 0.000 -0.149) 1.280 4.708 ( 4.429 0.000 7.074) 8.346 4.868 ( -2.430 0.000 7.244) 7.641 4.879 ( 1.961 0.000 -9.093) 9.303 4.971 ( -0.791 0.000 -2.775) 2.885 5.107 ( -1.176 0.000 2.296) 2.580 5.123 ( -1.029 0.000 6.941) 7.017 5.151 ( -0.251 0.000 -2.012) 2.028 5.262 ( -3.171 0.000 -6.342) 7.090 5.367 ( 0.478 0.000 4.549) 4.574 5.457 ( 1.606 0.000 -4.756) 5.020 5.623 ( 0.577 0.000 0.740) 0.939 5.646 ( 0.128 0.000 -1.586) 1.591 5.768 ( -0.656 0.000 -0.640) 0.917 5.790 ( -1.036 0.000 -2.787) 2.974 6.224 ( -1.863 0.000 1.122) 2.174 6.256 ( -1.408 0.000 -2.070) 2.503 6.331 ( 0.114 0.000 1.386) 1.391 6.373 ( -0.432 0.000 -3.007) 3.037 6.429 ( 0.391 0.000 0.243) 0.460 6.440 ( 0.658 0.000 -0.937) 1.145 6.640 ( -1.005 0.000 1.413) 1.734 6.648 ( -0.879 0.000 0.811) 1.196 7.941 ( 0.703 0.000 0.624) 0.940 7.964 ( 0.467 0.000 -1.939) 1.995 8.094 ( -0.421 0.000 1.029) 1.112 8.111 ( -0.551 0.000 -0.856) 1.017 11.422 ( 0.480 0.000 0.457) 0.662 11.426 ( 0.546 0.000 -0.033) 0.547 11.483 ( -0.224 0.000 0.562) 0.605 11.495 ( -0.240 0.000 -0.600) 0.646 12.922 ( 0.350 0.000 0.127) 0.372 12.922 ( 0.309 0.000 0.114) 0.329 12.972 ( -0.250 0.000 0.120) 0.277 12.979 ( -0.289 0.000 -0.630) 0.693 14.229 ( 0.327 0.000 0.914) 0.971 14.250 ( 0.307 0.000 -1.219) 1.257 14.337 ( -0.540 0.000 1.380) 1.482 14.366 ( -0.650 0.000 -1.510) 1.644 14.533 ( -0.251 0.000 1.286) 1.310 14.552 ( -0.460 0.000 -0.663) 0.807 14.624 ( -0.627 0.000 0.780) 1.001 14.639 ( -0.733 0.000 -0.800) 1.085 ======================= Grid point 86 (35/40) ======================= q-point: ( 0.29 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -1.790 0.000 14.979) 15.086 1.435 ( 4.759 0.000 2.978) 5.614 1.500 ( 3.143 0.000 -2.492) 4.011 1.605 ( -8.428 0.000 -11.858) 14.548 1.615 ( 1.290 0.000 6.856) 6.976 1.735 ( 1.865 0.000 3.122) 3.637 1.765 ( -1.140 0.000 -8.041) 8.121 1.782 ( 4.554 0.000 -2.380) 5.138 1.901 ( -2.265 0.000 4.424) 4.970 1.947 ( -2.566 0.000 -0.178) 2.572 2.048 ( -1.721 0.000 3.153) 3.592 2.106 ( 4.812 0.000 6.419) 8.023 2.138 ( -2.179 0.000 -3.861) 4.433 2.191 ( 2.420 0.000 -1.647) 2.927 2.339 ( -8.229 0.000 3.945) 9.126 2.369 ( 2.499 0.000 2.350) 3.430 2.401 ( 3.055 0.000 -0.372) 3.077 2.456 ( -5.041 0.000 -6.555) 8.269 2.501 ( -3.034 0.000 1.470) 3.371 2.558 ( -2.363 0.000 -3.732) 4.418 2.584 ( 4.112 0.000 4.356) 5.990 2.667 ( 1.471 0.000 -3.995) 4.258 2.746 ( 7.347 0.000 2.547) 7.776 2.801 ( 3.192 0.000 -3.138) 4.476 3.080 ( -5.055 0.000 5.465) 7.444 3.190 ( -6.472 0.000 -5.654) 8.594 3.258 ( -4.061 0.000 9.435) 10.272 3.438 ( -3.261 0.000 -7.885) 8.533 3.533 ( 0.218 0.000 3.086) 3.094 3.617 ( -3.070 0.000 -5.706) 6.480 3.650 ( 3.804 0.000 8.589) 9.394 3.792 ( 0.644 0.000 -0.488) 0.808 3.866 ( 0.858 0.000 1.854) 2.043 3.902 ( 8.821 0.000 -4.167) 9.756 3.918 ( 0.463 0.000 -2.400) 2.444 3.977 ( 7.752 0.000 -6.778) 10.298 4.218 ( -3.555 0.000 5.491) 6.541 4.274 ( -3.073 0.000 0.600) 3.131 4.339 ( 4.900 0.000 1.734) 5.197 4.371 ( 3.816 0.000 -2.082) 4.347 4.625 ( 0.762 0.000 2.425) 2.542 4.664 ( 3.070 0.000 -1.683) 3.501 4.793 ( 4.171 0.000 5.639) 7.014 4.808 ( -3.720 0.000 7.882) 8.716 4.912 ( 1.034 0.000 -6.080) 6.168 4.938 ( -2.986 0.000 -5.396) 6.167 5.086 ( -0.586 0.000 3.632) 3.679 5.102 ( -0.974 0.000 4.807) 4.905 5.142 ( -0.800 0.000 -2.081) 2.229 5.189 ( -4.180 0.000 -3.784) 5.638 5.380 ( 0.749 0.000 3.076) 3.166 5.466 ( -0.873 0.000 -5.863) 5.927 5.633 ( 0.441 0.000 0.562) 0.715 5.647 ( -0.035 0.000 -0.914) 0.914 5.758 ( -0.245 0.000 -0.394) 0.464 5.774 ( -0.430 0.000 -2.189) 2.231 6.190 ( -1.400 0.000 0.805) 1.615 6.222 ( -1.922 0.000 -2.395) 3.070 6.335 ( 0.305 0.000 0.614) 0.686 6.363 ( -0.560 0.000 -2.373) 2.439 6.438 ( 0.529 0.000 0.554) 0.766 6.449 ( 0.267 0.000 -0.582) 0.640 6.618 ( -1.176 0.000 1.659) 2.033 6.627 ( -1.285 0.000 0.945) 1.595 7.959 ( 1.068 0.000 0.061) 1.069 7.975 ( 0.648 0.000 -1.829) 1.940 8.084 ( -0.575 0.000 1.029) 1.179 8.097 ( -0.873 0.000 -0.497) 1.004 11.434 ( 0.791 0.000 0.522) 0.948 11.440 ( 0.895 0.000 -0.128) 0.904 11.476 ( -0.472 0.000 0.592) 0.757 11.487 ( -0.514 0.000 -0.522) 0.733 12.930 ( 0.521 0.000 0.112) 0.533 12.931 ( 0.600 0.000 0.010) 0.600 12.965 ( -0.446 0.000 0.120) 0.462 12.971 ( -0.525 0.000 -0.525) 0.743 14.238 ( 0.616 0.000 0.890) 1.082 14.257 ( 0.398 0.000 -1.010) 1.086 14.325 ( -0.664 0.000 1.027) 1.223 14.349 ( -1.040 0.000 -1.391) 1.737 14.528 ( -0.248 0.000 0.981) 1.012 14.541 ( -0.635 0.000 -0.362) 0.731 14.610 ( -0.688 0.000 0.556) 0.885 14.622 ( -0.983 0.000 -0.637) 1.171 ======================= Grid point 87 (36/40) ======================= q-point: ( 0.43 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 3.155 0.000 6.124) 6.889 1.449 ( -7.295 0.000 -4.096) 8.366 1.514 ( 3.077 0.000 0.663) 3.147 1.539 ( 0.526 0.000 -1.789) 1.864 1.670 ( 3.755 0.000 2.891) 4.739 1.734 ( -2.551 0.000 -3.226) 4.113 1.776 ( 2.510 0.000 3.544) 4.343 1.834 ( -3.314 0.000 4.836) 5.862 1.871 ( 3.283 0.000 -5.758) 6.629 1.918 ( -1.316 0.000 -0.651) 1.469 2.029 ( 2.079 0.000 6.693) 7.009 2.132 ( -4.398 0.000 3.939) 5.904 2.186 ( 3.537 0.000 2.742) 4.476 2.215 ( 1.095 0.000 -3.566) 3.730 2.223 ( 0.163 0.000 -1.233) 1.244 2.330 ( -7.588 0.000 -8.233) 11.196 2.381 ( 0.870 0.000 4.588) 4.670 2.429 ( -3.201 0.000 1.295) 3.453 2.461 ( 2.132 0.000 -0.830) 2.288 2.510 ( -2.702 0.000 -3.914) 4.756 2.658 ( 3.154 0.000 3.043) 4.383 2.688 ( 0.093 0.000 0.298) 0.313 2.868 ( 3.178 0.000 -0.037) 3.179 2.874 ( 3.804 0.000 -0.304) 3.816 3.032 ( 0.201 0.000 1.403) 1.417 3.082 ( -4.666 0.000 -3.380) 5.761 3.234 ( 2.505 0.000 4.156) 4.852 3.339 ( -6.797 0.000 -5.633) 8.828 3.543 ( 0.969 0.000 0.386) 1.043 3.571 ( -1.907 0.000 -2.155) 2.878 3.723 ( 3.629 0.000 5.150) 6.301 3.776 ( -1.884 0.000 0.847) 2.065 3.879 ( 0.866 0.000 3.417) 3.525 3.903 ( -1.446 0.000 2.069) 2.524 4.043 ( 5.076 0.000 -3.205) 6.003 4.074 ( 1.921 0.000 -5.388) 5.720 4.184 ( 0.081 0.000 2.026) 2.028 4.214 ( -2.740 0.000 -0.075) 2.741 4.426 ( 3.492 0.000 0.664) 3.555 4.443 ( 2.093 0.000 -1.250) 2.438 4.653 ( 2.448 0.000 4.758) 5.351 4.708 ( -1.780 0.000 1.768) 2.509 4.765 ( 2.770 0.000 1.959) 3.393 4.858 ( -5.224 0.000 -4.591) 6.955 4.860 ( 3.042 0.000 2.947) 4.236 4.908 ( -1.587 0.000 -1.779) 2.384 5.092 ( 1.133 0.000 1.590) 1.952 5.094 ( 0.296 0.000 1.472) 1.502 5.120 ( -1.514 0.000 -1.061) 1.849 5.120 ( -2.655 0.000 -1.168) 2.901 5.397 ( 1.290 0.000 -0.382) 1.345 5.432 ( -2.216 0.000 -3.962) 4.540 5.640 ( 0.259 0.000 0.374) 0.454 5.644 ( -0.243 0.000 -0.134) 0.278 5.761 ( 0.502 0.000 -0.490) 0.702 5.770 ( -0.273 0.000 -1.340) 1.368 6.177 ( 0.047 0.000 -0.322) 0.326 6.191 ( -1.295 0.000 -1.663) 2.108 6.343 ( 0.502 0.000 -0.481) 0.695 6.353 ( -0.565 0.000 -1.554) 1.653 6.446 ( 0.331 0.000 0.364) 0.492 6.451 ( -0.099 0.000 -0.067) 0.120 6.602 ( -0.381 0.000 1.619) 1.663 6.606 ( -0.761 0.000 1.291) 1.499 7.977 ( 0.784 0.000 -0.763) 1.094 7.984 ( 0.140 0.000 -1.540) 1.547 8.076 ( -0.126 0.000 0.832) 0.842 8.081 ( -0.672 0.000 0.157) 0.690 11.450 ( 0.852 0.000 0.584) 1.033 11.458 ( 0.899 0.000 -0.220) 0.926 11.465 ( -0.652 0.000 0.566) 0.863 11.475 ( -0.788 0.000 -0.404) 0.886 12.941 ( 0.541 0.000 0.104) 0.551 12.943 ( 0.521 0.000 -0.110) 0.532 12.956 ( -0.383 0.000 0.065) 0.388 12.960 ( -0.612 0.000 -0.347) 0.703 14.251 ( 0.696 0.000 0.671) 0.967 14.261 ( -0.163 0.000 -0.158) 0.227 14.318 ( 0.106 0.000 -0.013) 0.107 14.329 ( -0.946 0.000 -1.025) 1.395 14.526 ( 0.051 0.000 0.556) 0.558 14.531 ( -0.444 0.000 0.080) 0.451 14.602 ( -0.134 0.000 0.140) 0.193 14.606 ( -0.601 0.000 -0.312) 0.677 ======================= Grid point 91 (37/40) ======================= q-point: ( 0.00 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 0.000 -0.209 5.249) 5.253 1.344 ( 0.000 -4.181 1.124) 4.329 1.489 ( 0.000 4.294 15.498) 16.082 1.593 ( 0.000 -4.080 9.234) 10.095 1.693 ( 0.000 0.971 2.405) 2.594 1.706 ( 0.000 -0.205 0.628) 0.660 1.874 ( 0.000 1.019 -3.497) 3.643 1.880 ( 0.000 -0.025 -9.083) 9.083 1.943 ( 0.000 1.934 2.426) 3.103 1.974 ( 0.000 0.883 2.020) 2.204 2.064 ( 0.000 3.321 -5.456) 6.387 2.083 ( 0.000 1.615 -8.823) 8.969 2.145 ( 0.000 2.818 1.879) 3.387 2.180 ( 0.000 1.344 5.114) 5.287 2.199 ( 0.000 -2.782 -1.250) 3.050 2.273 ( 0.000 -3.604 -5.076) 6.225 2.391 ( 0.000 -3.577 0.331) 3.592 2.408 ( 0.000 -4.151 -1.034) 4.278 2.541 ( 0.000 1.084 2.855) 3.053 2.585 ( 0.000 -2.358 -1.773) 2.950 2.690 ( 0.000 6.001 6.546) 8.881 2.761 ( 0.000 0.979 -0.688) 1.196 2.774 ( 0.000 9.193 0.236) 9.196 2.783 ( 0.000 9.038 -0.929) 9.085 3.061 ( 0.000 -13.222 1.839) 13.350 3.081 ( 0.000 -14.812 0.060) 14.812 3.435 ( 0.000 -2.531 7.692) 8.098 3.463 ( 0.000 -5.046 4.837) 6.990 3.556 ( 0.000 2.765 1.790) 3.294 3.620 ( 0.000 -0.223 -1.292) 1.311 3.658 ( 0.000 3.832 -2.937) 4.828 3.736 ( 0.000 -3.114 -5.432) 6.262 3.756 ( 0.000 7.880 -1.279) 7.983 3.789 ( 0.000 2.916 -1.878) 3.469 3.921 ( 0.000 5.726 -7.396) 9.354 3.929 ( 0.000 3.913 -8.533) 9.387 4.252 ( 0.000 1.691 3.344) 3.747 4.273 ( 0.000 1.671 1.622) 2.328 4.347 ( 0.000 -3.801 2.690) 4.657 4.356 ( 0.000 -3.001 1.693) 3.446 4.599 ( 0.000 -0.529 2.338) 2.397 4.621 ( 0.000 -0.067 -0.623) 0.627 4.640 ( 0.000 0.473 4.605) 4.629 4.703 ( 0.000 -6.807 2.374) 7.209 4.922 ( 0.000 0.272 -4.046) 4.055 4.944 ( 0.000 -1.810 -3.431) 3.879 5.126 ( 0.000 0.939 2.744) 2.900 5.150 ( 0.000 -0.444 3.006) 3.038 5.194 ( 0.000 2.945 0.450) 2.979 5.269 ( 0.000 -3.382 -4.167) 5.366 5.377 ( 0.000 2.132 1.504) 2.609 5.410 ( 0.000 -0.958 -1.814) 2.052 5.676 ( 0.000 3.306 0.184) 3.311 5.685 ( 0.000 2.327 -0.810) 2.464 5.763 ( 0.000 -0.983 -0.375) 1.052 5.775 ( 0.000 -1.958 -1.273) 2.336 6.283 ( 0.000 3.071 0.796) 3.173 6.305 ( 0.000 2.567 -0.398) 2.598 6.366 ( 0.000 -1.512 -0.005) 1.512 6.372 ( 0.000 -0.932 -0.594) 1.105 6.387 ( 0.000 0.931 0.237) 0.961 6.437 ( 0.000 0.030 -3.771) 3.771 6.621 ( 0.000 -1.852 0.787) 2.012 6.628 ( 0.000 -1.645 0.071) 1.647 7.947 ( 0.000 0.912 0.578) 1.079 7.961 ( 0.000 -0.090 -0.893) 0.898 8.093 ( 0.000 -0.109 0.339) 0.356 8.103 ( 0.000 -0.863 -0.743) 1.139 11.418 ( 0.000 0.102 0.334) 0.349 11.420 ( 0.000 -0.046 0.121) 0.130 11.488 ( 0.000 0.230 0.224) 0.321 11.494 ( 0.000 -0.233 -0.360) 0.429 12.918 ( 0.000 0.010 0.166) 0.166 12.919 ( 0.000 -0.016 0.140) 0.141 12.976 ( 0.000 0.146 -0.084) 0.169 12.980 ( 0.000 -0.167 -0.477) 0.505 14.235 ( 0.000 0.620 0.430) 0.755 14.246 ( 0.000 -0.207 -0.687) 0.717 14.341 ( 0.000 0.020 0.650) 0.650 14.353 ( 0.000 -1.071 -0.624) 1.240 14.568 ( 0.000 2.176 0.574) 2.250 14.575 ( 0.000 1.337 -0.194) 1.351 14.615 ( 0.000 -1.143 0.502) 1.248 14.625 ( 0.000 -1.729 -0.472) 1.792 ======================= Grid point 92 (38/40) ======================= q-point: ( 0.14 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 3.206 0.140 6.498) 7.247 1.377 ( 2.740 -3.374 4.048) 5.939 1.464 ( -1.411 3.670 12.086) 12.710 1.564 ( -2.090 -4.375 10.173) 11.270 1.701 ( 0.163 0.489 -0.392) 0.648 1.714 ( -0.177 -0.275 -4.532) 4.544 1.791 ( -3.445 1.837 -6.942) 7.965 1.810 ( -4.621 -0.000 -7.165) 8.526 1.971 ( -1.290 2.117 2.013) 3.194 1.995 ( 0.694 0.401 1.482) 1.685 2.059 ( 1.200 4.274 0.854) 4.521 2.141 ( 1.973 -0.555 -5.144) 5.537 2.153 ( 0.764 3.975 2.432) 4.722 2.196 ( 1.512 -0.291 2.291) 2.760 2.228 ( 3.556 -1.495 -0.018) 3.858 2.291 ( 1.632 -4.073 -3.649) 5.707 2.363 ( -2.128 -3.396 -1.072) 4.149 2.379 ( -2.512 -4.802 -2.090) 5.808 2.544 ( 0.011 0.812 1.806) 1.980 2.578 ( -0.989 -1.953 -1.925) 2.915 2.702 ( 0.386 7.839 6.430) 10.146 2.757 ( -0.246 5.347 0.869) 5.423 2.787 ( 2.230 8.979 -0.471) 9.264 2.808 ( 2.523 4.520 -1.410) 5.365 3.024 ( -2.658 -11.761 3.508) 12.558 3.083 ( -0.573 -13.225 -2.115) 13.405 3.367 ( -7.302 -0.291 6.749) 9.947 3.442 ( -3.794 -6.623 0.516) 7.650 3.536 ( -1.027 2.910 0.442) 3.118 3.561 ( -4.015 2.893 -2.606) 5.593 3.686 ( 5.299 -1.973 0.378) 5.667 3.701 ( 2.646 -3.425 -1.846) 4.706 3.827 ( 1.461 6.218 0.494) 6.407 3.883 ( 1.009 1.023 -0.867) 1.678 3.941 ( 4.641 6.292 -7.649) 10.938 3.972 ( 5.560 4.484 -8.022) 10.741 4.267 ( 1.475 0.340 2.568) 2.981 4.281 ( 1.056 0.950 1.799) 2.292 4.307 ( -3.430 -1.175 3.526) 5.057 4.340 ( -1.204 -1.871 0.884) 2.394 4.612 ( 1.032 -0.359 1.038) 1.508 4.628 ( 0.937 -0.363 -0.704) 1.227 4.682 ( 4.073 -0.537 5.378) 6.768 4.729 ( 2.317 -5.575 3.750) 7.107 4.908 ( -1.397 0.123 -4.654) 4.860 4.930 ( -1.500 -2.077 -4.174) 4.897 5.118 ( -0.838 1.172 3.021) 3.346 5.140 ( -1.281 -0.099 2.456) 2.772 5.204 ( 0.908 3.147 0.510) 3.315 5.265 ( -0.547 -1.717 -3.606) 4.031 5.363 ( -1.148 1.371 2.179) 2.819 5.409 ( -0.073 -2.449 -2.492) 3.494 5.678 ( -0.013 3.084 -0.199) 3.090 5.683 ( -0.225 2.374 -0.867) 2.538 5.751 ( -1.133 -1.421 -0.543) 1.897 5.759 ( -1.448 -2.221 -1.233) 2.924 6.272 ( -0.974 3.786 1.071) 4.053 6.298 ( -0.762 3.130 -0.964) 3.363 6.368 ( 0.147 -1.678 -0.128) 1.690 6.371 ( -0.057 -1.607 -0.458) 1.672 6.391 ( 0.482 1.231 0.642) 1.469 6.437 ( 0.080 0.161 -3.331) 3.336 6.609 ( -1.224 -1.953 0.823) 2.447 6.617 ( -1.100 -1.883 -0.015) 2.181 7.955 ( 0.788 0.950 0.475) 1.323 7.968 ( 0.687 0.041 -0.884) 1.120 8.087 ( -0.578 -0.198 0.343) 0.701 8.097 ( -0.627 -0.905 -0.701) 1.305 11.423 ( 0.492 0.113 0.344) 0.611 11.425 ( 0.526 -0.061 0.099) 0.539 11.486 ( -0.227 0.227 0.247) 0.405 11.492 ( -0.235 -0.230 -0.333) 0.468 12.922 ( 0.347 0.006 0.133) 0.372 12.922 ( 0.326 -0.006 0.126) 0.350 12.973 ( -0.266 0.136 -0.073) 0.308 12.977 ( -0.285 -0.163 -0.449) 0.556 14.238 ( 0.370 0.650 0.440) 0.868 14.249 ( 0.384 -0.176 -0.692) 0.811 14.335 ( -0.639 -0.019 0.637) 0.902 14.347 ( -0.642 -1.083 -0.640) 1.412 14.564 ( -0.396 2.077 0.553) 2.186 14.571 ( -0.438 1.373 -0.173) 1.451 14.609 ( -0.621 -1.152 0.490) 1.397 14.618 ( -0.645 -1.666 -0.474) 1.849 ======================= Grid point 93 (39/40) ======================= q-point: ( 0.29 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -0.120 2.377 12.673) 12.894 1.425 ( 3.311 -1.929 7.757) 8.652 1.504 ( 4.216 0.715 -0.537) 4.310 1.552 ( 0.758 -3.381 2.937) 4.543 1.644 ( -3.964 2.506 -7.647) 8.971 1.700 ( -0.578 -2.588 -5.436) 6.048 1.772 ( 0.247 1.157 -1.849) 2.195 1.791 ( 1.890 0.279 -1.854) 2.662 1.931 ( -2.518 2.222 2.583) 4.237 1.967 ( -2.322 0.292 0.011) 2.341 2.069 ( -2.855 0.895 2.525) 3.915 2.101 ( -4.335 -0.266 -0.636) 4.390 2.185 ( 3.098 4.244 4.790) 7.110 2.244 ( 2.905 1.704 -1.209) 3.578 2.272 ( -0.316 -2.076 1.892) 2.827 2.302 ( -0.524 -2.271 -1.743) 2.910 2.353 ( 2.202 -4.045 -1.392) 4.811 2.376 ( 2.282 -4.801 -3.268) 6.240 2.519 ( -3.155 0.450 0.274) 3.199 2.539 ( -3.264 -1.250 -1.941) 3.998 2.707 ( 1.138 8.803 4.603) 9.999 2.758 ( 0.389 7.108 -0.909) 7.176 2.853 ( 3.703 6.078 1.015) 7.189 2.877 ( 4.265 3.190 -1.438) 5.517 2.982 ( -1.355 -7.201 3.913) 8.307 3.056 ( -2.180 -9.144 -2.990) 9.864 3.215 ( -7.120 -1.372 4.453) 8.509 3.323 ( -7.094 -8.513 -5.814) 12.514 3.535 ( 0.729 1.683 0.727) 1.972 3.546 ( 1.087 0.679 0.125) 1.287 3.740 ( -1.649 -1.189 1.679) 2.637 3.749 ( -0.468 -3.223 1.298) 3.505 3.878 ( 5.760 2.506 -0.445) 6.298 3.891 ( 3.277 1.502 -2.217) 4.232 4.032 ( 2.782 5.384 -1.438) 6.228 4.067 ( 3.396 3.084 -4.116) 6.163 4.252 ( -1.325 2.230 3.194) 4.114 4.287 ( -0.658 1.717 0.338) 1.869 4.320 ( 3.699 -2.012 1.989) 4.657 4.351 ( 2.912 -1.352 -0.985) 3.358 4.634 ( 1.231 0.549 1.210) 1.811 4.658 ( 2.168 -0.918 -1.279) 2.679 4.764 ( 1.768 -1.580 6.199) 6.637 4.768 ( 2.802 -1.600 5.711) 6.559 4.882 ( -0.745 -1.364 -5.368) 5.588 4.894 ( -1.726 -2.318 -5.430) 6.151 5.089 ( -2.600 0.538 2.034) 3.344 5.096 ( -3.311 -0.036 1.623) 3.688 5.218 ( 0.454 4.025 0.832) 4.135 5.253 ( -0.416 2.870 -2.434) 3.786 5.347 ( -0.299 -1.274 2.196) 2.556 5.404 ( -0.736 -4.182 -3.602) 5.569 5.669 ( -0.791 2.407 -0.254) 2.546 5.674 ( -0.717 2.147 -0.783) 2.395 5.727 ( -1.105 -2.288 -0.469) 2.584 5.736 ( -0.896 -2.781 -1.465) 3.268 6.255 ( -0.669 4.875 1.152) 5.054 6.279 ( -1.106 4.244 -1.122) 4.527 6.369 ( -0.110 -2.707 -0.189) 2.716 6.369 ( -0.099 -1.856 -0.145) 1.865 6.407 ( 1.165 1.888 0.737) 2.338 6.441 ( 0.353 1.043 -2.422) 2.661 6.579 ( -1.771 -2.633 0.811) 3.275 6.589 ( -1.757 -2.541 -0.161) 3.094 7.975 ( 1.281 1.121 0.197) 1.714 7.985 ( 1.115 0.473 -0.893) 1.504 8.072 ( -0.972 -0.546 0.377) 1.177 8.081 ( -1.080 -1.082 -0.549) 1.625 11.436 ( 0.811 0.141 0.365) 0.901 11.439 ( 0.864 -0.100 0.039) 0.871 11.479 ( -0.481 0.218 0.299) 0.607 11.485 ( -0.502 -0.218 -0.258) 0.605 12.930 ( 0.559 0.030 0.094) 0.568 12.931 ( 0.602 -0.006 0.039) 0.603 12.966 ( -0.486 0.103 -0.042) 0.499 12.969 ( -0.523 -0.153 -0.368) 0.657 14.249 ( 0.712 0.752 0.454) 1.131 14.260 ( 0.688 -0.008 -0.678) 0.966 14.318 ( -0.999 -0.214 0.576) 1.173 14.331 ( -1.057 -1.138 -0.660) 1.687 14.555 ( -0.448 1.870 0.454) 1.976 14.561 ( -0.582 1.455 -0.095) 1.570 14.595 ( -0.696 -1.189 0.385) 1.430 14.603 ( -0.864 -1.525 -0.407) 1.800 ======================= Grid point 94 (40/40) ======================= q-point: ( 0.43 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 3.558 3.562 5.828) 7.702 1.478 ( -3.363 1.041 -1.730) 3.922 1.496 ( 1.286 -2.349 2.152) 3.436 1.548 ( -1.275 -1.462 -1.248) 2.306 1.676 ( 4.326 3.617 1.286) 5.784 1.709 ( 1.112 1.012 -1.398) 2.053 1.790 ( 1.892 -0.452 1.713) 2.592 1.830 ( 0.519 -2.088 -0.249) 2.166 1.891 ( -0.350 1.727 -0.054) 1.763 1.927 ( -1.805 0.663 -0.991) 2.164 1.982 ( -3.646 -4.796 2.514) 6.528 2.005 ( -5.282 -4.209 -1.506) 6.920 2.241 ( 1.965 4.408 2.600) 5.482 2.261 ( 0.063 4.701 -0.160) 4.704 2.307 ( 2.285 0.860 -0.430) 2.479 2.317 ( 2.570 2.773 -1.201) 3.967 2.398 ( 1.141 -4.343 0.855) 4.571 2.406 ( 0.785 -2.923 -0.692) 3.105 2.438 ( -3.907 -0.068 1.409) 4.154 2.465 ( -3.883 -2.421 -1.372) 4.777 2.749 ( 2.798 7.077 2.285) 7.945 2.776 ( 0.729 6.971 -0.439) 7.023 2.881 ( -0.196 0.042 0.762) 0.788 2.905 ( -1.609 1.618 -2.259) 3.211 3.012 ( 3.064 -0.622 0.280) 3.139 3.027 ( 0.096 -3.372 -0.852) 3.480 3.135 ( -0.571 -6.422 1.788) 6.690 3.200 ( -5.767 -9.471 -4.626) 12.014 3.559 ( 1.565 2.798 0.232) 3.214 3.571 ( 0.851 2.152 -0.696) 2.417 3.690 ( -1.973 -3.587 1.296) 4.294 3.702 ( -2.733 -4.672 0.517) 5.438 3.960 ( 3.296 4.375 2.723) 6.117 3.982 ( 2.292 4.355 0.706) 4.971 4.053 ( 1.094 -0.082 1.802) 2.109 4.087 ( -1.128 -0.819 -1.453) 2.013 4.264 ( 1.751 5.817 0.263) 6.080 4.281 ( -0.023 5.767 -0.888) 5.835 4.389 ( 2.801 -3.742 0.355) 4.688 4.403 ( 1.510 -3.410 -1.100) 3.889 4.663 ( 2.118 1.256 2.401) 3.439 4.699 ( 0.949 -0.630 -0.492) 1.241 4.739 ( -1.282 -1.159 2.778) 3.272 4.779 ( -2.674 -3.563 -0.048) 4.455 4.903 ( 3.109 1.181 -0.859) 3.435 4.912 ( 2.564 0.207 -1.178) 2.829 5.021 ( -3.532 -2.083 0.836) 4.184 5.026 ( -3.697 -2.341 0.402) 4.394 5.230 ( 0.878 5.896 0.373) 5.973 5.246 ( -0.595 6.197 -1.224) 6.345 5.354 ( 0.924 -3.638 -0.173) 3.757 5.379 ( -1.610 -4.265 -2.793) 5.346 5.658 ( -0.199 1.692 -0.108) 1.707 5.661 ( -0.489 1.655 -0.407) 1.774 5.716 ( -0.085 -3.005 -0.566) 3.059 5.722 ( -0.601 -3.200 -1.158) 3.456 6.250 ( 0.184 5.335 0.598) 5.372 6.260 ( -0.845 5.062 -0.380) 5.146 6.367 ( -0.058 -2.839 -0.007) 2.840 6.367 ( -0.095 -2.491 -0.080) 2.494 6.432 ( 1.289 2.946 0.067) 3.216 6.446 ( -0.109 2.885 -1.278) 3.157 6.552 ( -0.780 -4.029 0.483) 4.132 6.558 ( -1.264 -3.732 -0.104) 3.942 7.999 ( 1.079 1.623 -0.287) 1.970 8.005 ( 0.665 1.473 -0.908) 1.854 8.055 ( -0.608 -1.480 0.413) 1.652 8.060 ( -0.980 -1.596 -0.165) 1.880 11.452 ( 0.875 0.177 0.373) 0.967 11.456 ( 0.923 -0.141 -0.048) 0.935 11.468 ( -0.724 0.193 0.347) 0.825 11.473 ( -0.767 -0.194 -0.157) 0.806 12.942 ( 0.632 0.107 0.049) 0.643 12.943 ( 0.662 0.021 -0.089) 0.668 12.955 ( -0.575 0.008 -0.004) 0.575 12.958 ( -0.650 -0.158 -0.241) 0.711 14.264 ( 0.838 0.994 0.384) 1.355 14.272 ( 0.319 0.766 -0.344) 0.898 14.302 ( -0.443 -1.033 0.190) 1.140 14.310 ( -1.006 -1.319 -0.576) 1.756 14.549 ( -0.120 1.684 0.264) 1.709 14.551 ( -0.334 1.557 0.056) 1.593 14.586 ( -0.183 -1.267 0.131) 1.287 14.589 ( -0.506 -1.380 -0.187) 1.481 =================== 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 3/15876 10.0 59.867 46.303 61.576 0.000 0.000 0.000 3/15876 20.0 11.573 10.374 12.448 0.000 0.000 -0.000 3/15876 30.0 5.279 4.634 5.646 0.000 0.000 -0.000 3/15876 40.0 3.255 2.799 3.413 0.000 0.000 -0.000 3/15876 50.0 2.315 1.971 2.392 0.000 0.000 -0.000 3/15876 60.0 1.788 1.518 1.831 0.000 0.000 -0.000 3/15876 70.0 1.456 1.237 1.483 0.000 0.000 -0.000 3/15876 80.0 1.229 1.046 1.247 0.000 0.000 -0.000 3/15876 90.0 1.065 0.908 1.078 0.000 0.000 -0.000 3/15876 100.0 0.940 0.804 0.950 0.000 0.000 -0.000 3/15876 110.0 0.843 0.722 0.850 0.000 0.000 -0.000 3/15876 120.0 0.764 0.656 0.770 0.000 0.000 -0.000 3/15876 130.0 0.699 0.602 0.704 0.000 0.000 -0.000 3/15876 140.0 0.644 0.556 0.649 0.000 0.000 -0.000 3/15876 150.0 0.598 0.517 0.602 0.000 0.000 -0.000 3/15876 160.0 0.558 0.483 0.561 0.000 0.000 -0.000 3/15876 170.0 0.523 0.454 0.526 0.000 0.000 -0.000 3/15876 180.0 0.493 0.428 0.495 0.000 0.000 -0.000 3/15876 190.0 0.466 0.405 0.468 0.000 0.000 -0.000 3/15876 200.0 0.441 0.384 0.443 0.000 0.000 -0.000 3/15876 210.0 0.419 0.366 0.421 0.000 0.000 -0.000 3/15876 220.0 0.400 0.349 0.402 0.000 0.000 -0.000 3/15876 230.0 0.382 0.333 0.383 0.000 0.000 -0.000 3/15876 240.0 0.365 0.320 0.367 0.000 0.000 -0.000 3/15876 250.0 0.351 0.307 0.352 0.000 0.000 -0.000 3/15876 260.0 0.337 0.295 0.338 0.000 0.000 -0.000 3/15876 270.0 0.324 0.284 0.325 0.000 0.000 -0.000 3/15876 280.0 0.312 0.274 0.313 0.000 0.000 -0.000 3/15876 290.0 0.301 0.264 0.302 0.000 0.000 -0.000 3/15876 300.0 0.291 0.256 0.292 0.000 0.000 -0.000 3/15876 310.0 0.282 0.247 0.282 0.000 0.000 -0.000 3/15876 320.0 0.273 0.240 0.273 0.000 0.000 -0.000 3/15876 330.0 0.264 0.233 0.265 0.000 0.000 -0.000 3/15876 340.0 0.256 0.226 0.257 0.000 0.000 -0.000 3/15876 350.0 0.249 0.219 0.250 0.000 0.000 -0.000 3/15876 360.0 0.242 0.213 0.243 0.000 0.000 -0.000 3/15876 370.0 0.235 0.208 0.236 0.000 0.000 -0.000 3/15876 380.0 0.229 0.202 0.230 0.000 0.000 -0.000 3/15876 390.0 0.223 0.197 0.224 0.000 0.000 -0.000 3/15876 400.0 0.218 0.192 0.218 0.000 0.000 -0.000 3/15876 410.0 0.212 0.188 0.213 0.000 0.000 -0.000 3/15876 420.0 0.207 0.183 0.208 0.000 0.000 -0.000 3/15876 430.0 0.202 0.179 0.203 0.000 0.000 -0.000 3/15876 440.0 0.198 0.175 0.198 0.000 0.000 -0.000 3/15876 450.0 0.193 0.171 0.194 0.000 0.000 -0.000 3/15876 460.0 0.189 0.167 0.190 0.000 0.000 -0.000 3/15876 470.0 0.185 0.164 0.186 0.000 0.000 -0.000 3/15876 480.0 0.181 0.160 0.182 0.000 0.000 -0.000 3/15876 490.0 0.178 0.157 0.178 0.000 0.000 -0.000 3/15876 500.0 0.174 0.154 0.174 0.000 0.000 -0.000 3/15876 510.0 0.171 0.151 0.171 0.000 0.000 -0.000 3/15876 520.0 0.167 0.148 0.168 0.000 0.000 -0.000 3/15876 530.0 0.164 0.146 0.164 0.000 0.000 -0.000 3/15876 540.0 0.161 0.143 0.161 0.000 0.000 -0.000 3/15876 550.0 0.158 0.140 0.158 0.000 0.000 -0.000 3/15876 560.0 0.155 0.138 0.156 0.000 0.000 -0.000 3/15876 570.0 0.153 0.135 0.153 0.000 0.000 -0.000 3/15876 580.0 0.150 0.133 0.150 0.000 0.000 -0.000 3/15876 590.0 0.147 0.131 0.148 0.000 0.000 -0.000 3/15876 600.0 0.145 0.129 0.145 0.000 0.000 -0.000 3/15876 610.0 0.143 0.127 0.143 0.000 0.000 -0.000 3/15876 620.0 0.140 0.125 0.140 0.000 0.000 -0.000 3/15876 630.0 0.138 0.123 0.138 0.000 0.000 -0.000 3/15876 640.0 0.136 0.121 0.136 0.000 0.000 -0.000 3/15876 650.0 0.134 0.119 0.134 0.000 0.000 -0.000 3/15876 660.0 0.132 0.117 0.132 0.000 0.000 -0.000 3/15876 670.0 0.130 0.115 0.130 0.000 0.000 -0.000 3/15876 680.0 0.128 0.114 0.128 0.000 0.000 -0.000 3/15876 690.0 0.126 0.112 0.126 0.000 0.000 -0.000 3/15876 700.0 0.124 0.111 0.124 0.000 0.000 -0.000 3/15876 710.0 0.122 0.109 0.123 0.000 0.000 -0.000 3/15876 720.0 0.121 0.107 0.121 0.000 0.000 -0.000 3/15876 730.0 0.119 0.106 0.119 0.000 0.000 -0.000 3/15876 740.0 0.118 0.105 0.118 0.000 0.000 -0.000 3/15876 750.0 0.116 0.103 0.116 0.000 0.000 -0.000 3/15876 760.0 0.114 0.102 0.115 0.000 0.000 -0.000 3/15876 770.0 0.113 0.101 0.113 0.000 0.000 -0.000 3/15876 780.0 0.111 0.099 0.112 0.000 0.000 -0.000 3/15876 790.0 0.110 0.098 0.110 0.000 0.000 -0.000 3/15876 800.0 0.109 0.097 0.109 0.000 0.000 -0.000 3/15876 810.0 0.107 0.096 0.107 0.000 0.000 -0.000 3/15876 820.0 0.106 0.095 0.106 0.000 0.000 -0.000 3/15876 830.0 0.105 0.093 0.105 0.000 0.000 -0.000 3/15876 840.0 0.104 0.092 0.104 0.000 0.000 -0.000 3/15876 850.0 0.102 0.091 0.102 0.000 0.000 -0.000 3/15876 860.0 0.101 0.090 0.101 0.000 0.000 -0.000 3/15876 870.0 0.100 0.089 0.100 0.000 0.000 -0.000 3/15876 880.0 0.099 0.088 0.099 0.000 0.000 -0.000 3/15876 890.0 0.098 0.087 0.098 0.000 0.000 -0.000 3/15876 900.0 0.097 0.086 0.097 0.000 0.000 -0.000 3/15876 910.0 0.096 0.085 0.096 0.000 0.000 -0.000 3/15876 920.0 0.095 0.084 0.095 0.000 0.000 -0.000 3/15876 930.0 0.094 0.083 0.094 0.000 0.000 -0.000 3/15876 940.0 0.093 0.083 0.093 0.000 0.000 -0.000 3/15876 950.0 0.092 0.082 0.092 0.000 0.000 -0.000 3/15876 960.0 0.091 0.081 0.091 0.000 0.000 -0.000 3/15876 970.0 0.090 0.080 0.090 0.000 0.000 -0.000 3/15876 980.0 0.089 0.079 0.089 0.000 0.000 -0.000 3/15876 990.0 0.088 0.078 0.088 0.000 0.000 -0.000 3/15876 1000.0 0.087 0.078 0.087 0.000 0.000 -0.000 3/15876 Thermal conductivity related properties were written into "kappa-m739.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:52:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|