----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:19:48]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.886160540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.754406750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.507192160000001 Atomic positions (fractional): *1 Si 0.50000000000000 0.74771188060381 0.51170233501427 28.085 2 Si 0.00000000000000 0.25228811939619 0.01170233501427 28.085 *3 S 0.00000000000000 0.79464134162192 0.74248967278447 32.065 4 S 0.50000000000000 0.20535865837808 0.24248967278447 32.065 *5 S 0.00000000000000 0.49767162397851 0.14685831038847 32.065 6 S 0.50000000000000 0.50232837602149 0.64685831038847 32.065 *7 S 0.00000000000000 0.00175276504512 0.14710200265298 32.065 8 S 0.50000000000000 0.99824723495488 0.64710200265298 32.065 *9 S 0.74272477908776 0.24565153935705 0.89174718886262 32.065 10 S 0.75727522091224 0.75434846064295 0.39174718886262 32.065 11 S 0.24272477908776 0.75434846064295 0.39174718886262 32.065 12 S 0.25727522091224 0.24565153935705 0.89174718886262 32.065 *13 S 0.50000000000000 0.72508890010393 0.99777488494644 32.065 14 S 0.00000000000000 0.27491109989607 0.49777488494644 32.065 *15 Cu 0.50000000000000 0.27270572672445 0.47584759354701 63.546 16 Cu 0.00000000000000 0.72729427327555 0.97584759354701 63.546 *17 Cu 0.00000000000000 0.60851773129267 0.53378263011105 63.546 18 Cu 0.50000000000000 0.39148226870733 0.03378263011105 63.546 *19 Cu 0.70795683756114 0.84204280556806 0.15248335073947 63.546 20 Cu 0.79204316243886 0.15795719443194 0.65248335073947 63.546 21 Cu 0.20795683756114 0.15795719443194 0.65248335073947 63.546 22 Cu 0.29204316243886 0.84204280556806 0.15248335073947 63.546 *23 Cu 0.70685296224334 0.89072591563158 0.85298130563981 63.546 24 Cu 0.79314703775666 0.10927408436842 0.35298130563981 63.546 25 Cu 0.20685296224334 0.10927408436842 0.35298130563981 63.546 26 Cu 0.29314703775666 0.89072591563158 0.85298130563981 63.546 *27 Cu 0.70023439043283 0.47313047173806 0.26055942503577 63.546 28 Cu 0.79976560956717 0.52686952826194 0.76055942503577 63.546 29 Cu 0.20023439043283 0.52686952826194 0.76055942503577 63.546 30 Cu 0.29976560956717 0.47313047173806 0.26055942503577 63.546 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.886160540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.754406750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.507192160000001 Atomic positions (fractional): *1 Si 0.50000000000000 0.74771188060381 0.51170233501427 28.085 > 1 2 Si 0.00000000000000 0.25228811939619 0.01170233501427 28.085 > 2 *3 S 0.00000000000000 0.79464134162192 0.74248967278447 32.065 > 3 4 S 0.50000000000000 0.20535865837808 0.24248967278447 32.065 > 4 *5 S 0.00000000000000 0.49767162397851 0.14685831038847 32.065 > 5 6 S 0.50000000000000 0.50232837602149 0.64685831038847 32.065 > 6 *7 S 0.00000000000000 0.00175276504512 0.14710200265298 32.065 > 7 8 S 0.50000000000000 0.99824723495488 0.64710200265298 32.065 > 8 *9 S 0.74272477908776 0.24565153935705 0.89174718886262 32.065 > 9 10 S 0.75727522091224 0.75434846064295 0.39174718886262 32.065 > 10 11 S 0.24272477908776 0.75434846064295 0.39174718886262 32.065 > 11 12 S 0.25727522091224 0.24565153935705 0.89174718886262 32.065 > 12 *13 S 0.50000000000000 0.72508890010393 0.99777488494644 32.065 > 13 14 S 0.00000000000000 0.27491109989607 0.49777488494644 32.065 > 14 *15 Cu 0.50000000000000 0.27270572672445 0.47584759354701 63.546 > 15 16 Cu 0.00000000000000 0.72729427327555 0.97584759354701 63.546 > 16 *17 Cu 0.00000000000000 0.60851773129267 0.53378263011105 63.546 > 17 18 Cu 0.50000000000000 0.39148226870733 0.03378263011105 63.546 > 18 *19 Cu 0.70795683756114 0.84204280556806 0.15248335073947 63.546 > 19 20 Cu 0.79204316243886 0.15795719443194 0.65248335073947 63.546 > 20 21 Cu 0.20795683756114 0.15795719443194 0.65248335073947 63.546 > 21 22 Cu 0.29204316243886 0.84204280556806 0.15248335073947 63.546 > 22 *23 Cu 0.70685296224334 0.89072591563158 0.85298130563981 63.546 > 23 24 Cu 0.79314703775666 0.10927408436842 0.35298130563981 63.546 > 24 25 Cu 0.20685296224334 0.10927408436842 0.35298130563981 63.546 > 25 26 Cu 0.29314703775666 0.89072591563158 0.85298130563981 63.546 > 26 *27 Cu 0.70023439043283 0.47313047173806 0.26055942503577 63.546 > 27 28 Cu 0.79976560956717 0.52686952826194 0.76055942503577 63.546 > 28 29 Cu 0.20023439043283 0.52686952826194 0.76055942503577 63.546 > 29 30 Cu 0.29976560956717 0.47313047173806 0.26055942503577 63.546 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.772321079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.508813500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.507192160000001 Atomic positions (fractional): *1 Si 0.25000000000000 0.37385594030190 0.51170233501427 28.085 > 1 2 Si 0.75000000000000 0.37385594030190 0.51170233501427 28.085 > 1 3 Si 0.25000000000000 0.87385594030190 0.51170233501427 28.085 > 1 4 Si 0.75000000000000 0.87385594030190 0.51170233501427 28.085 > 1 5 Si 0.00000000000000 0.12614405969810 0.01170233501427 28.085 > 2 6 Si 0.50000000000000 0.12614405969810 0.01170233501427 28.085 > 2 7 Si 0.00000000000000 0.62614405969810 0.01170233501427 28.085 > 2 8 Si 0.50000000000000 0.62614405969810 0.01170233501427 28.085 > 2 *9 S 0.00000000000000 0.39732067081096 0.74248967278447 32.065 > 3 10 S 0.50000000000000 0.39732067081096 0.74248967278447 32.065 > 3 11 S 0.00000000000000 0.89732067081096 0.74248967278447 32.065 > 3 12 S 0.50000000000000 0.89732067081096 0.74248967278447 32.065 > 3 13 S 0.25000000000000 0.10267932918904 0.24248967278447 32.065 > 4 14 S 0.75000000000000 0.10267932918904 0.24248967278447 32.065 > 4 15 S 0.25000000000000 0.60267932918904 0.24248967278447 32.065 > 4 16 S 0.75000000000000 0.60267932918904 0.24248967278447 32.065 > 4 *17 S 0.00000000000000 0.24883581198926 0.14685831038847 32.065 > 5 18 S 0.50000000000000 0.24883581198926 0.14685831038847 32.065 > 5 19 S 0.00000000000000 0.74883581198926 0.14685831038847 32.065 > 5 20 S 0.50000000000000 0.74883581198926 0.14685831038847 32.065 > 5 21 S 0.25000000000000 0.25116418801074 0.64685831038847 32.065 > 6 22 S 0.75000000000000 0.25116418801074 0.64685831038847 32.065 > 6 23 S 0.25000000000000 0.75116418801074 0.64685831038847 32.065 > 6 24 S 0.75000000000000 0.75116418801074 0.64685831038847 32.065 > 6 *25 S 0.00000000000000 0.00087638252256 0.14710200265298 32.065 > 7 26 S 0.50000000000000 0.00087638252256 0.14710200265298 32.065 > 7 27 S 0.00000000000000 0.50087638252256 0.14710200265298 32.065 > 7 28 S 0.50000000000000 0.50087638252256 0.14710200265298 32.065 > 7 29 S 0.25000000000000 0.49912361747744 0.64710200265298 32.065 > 8 30 S 0.75000000000000 0.49912361747744 0.64710200265298 32.065 > 8 31 S 0.25000000000000 0.99912361747744 0.64710200265298 32.065 > 8 32 S 0.75000000000000 0.99912361747744 0.64710200265298 32.065 > 8 *33 S 0.37136238954388 0.12282576967853 0.89174718886262 32.065 > 9 34 S 0.87136238954388 0.12282576967853 0.89174718886262 32.065 > 9 35 S 0.37136238954388 0.62282576967853 0.89174718886262 32.065 > 9 36 S 0.87136238954388 0.62282576967853 0.89174718886262 32.065 > 9 37 S 0.37863761045612 0.37717423032147 0.39174718886262 32.065 > 10 38 S 0.87863761045612 0.37717423032147 0.39174718886262 32.065 > 10 39 S 0.37863761045612 0.87717423032147 0.39174718886262 32.065 > 10 40 S 0.87863761045612 0.87717423032147 0.39174718886262 32.065 > 10 41 S 0.12136238954388 0.37717423032147 0.39174718886262 32.065 > 11 42 S 0.62136238954388 0.37717423032147 0.39174718886262 32.065 > 11 43 S 0.12136238954388 0.87717423032147 0.39174718886262 32.065 > 11 44 S 0.62136238954388 0.87717423032147 0.39174718886262 32.065 > 11 45 S 0.12863761045612 0.12282576967853 0.89174718886262 32.065 > 12 46 S 0.62863761045612 0.12282576967853 0.89174718886262 32.065 > 12 47 S 0.12863761045612 0.62282576967853 0.89174718886262 32.065 > 12 48 S 0.62863761045612 0.62282576967853 0.89174718886262 32.065 > 12 *49 S 0.25000000000000 0.36254445005196 0.99777488494644 32.065 > 13 50 S 0.75000000000000 0.36254445005196 0.99777488494644 32.065 > 13 51 S 0.25000000000000 0.86254445005196 0.99777488494644 32.065 > 13 52 S 0.75000000000000 0.86254445005196 0.99777488494644 32.065 > 13 53 S 0.00000000000000 0.13745554994804 0.49777488494644 32.065 > 14 54 S 0.50000000000000 0.13745554994804 0.49777488494644 32.065 > 14 55 S 0.00000000000000 0.63745554994804 0.49777488494644 32.065 > 14 56 S 0.50000000000000 0.63745554994804 0.49777488494644 32.065 > 14 *57 Cu 0.25000000000000 0.13635286336222 0.47584759354701 63.546 > 15 58 Cu 0.75000000000000 0.13635286336222 0.47584759354701 63.546 > 15 59 Cu 0.25000000000000 0.63635286336222 0.47584759354701 63.546 > 15 60 Cu 0.75000000000000 0.63635286336222 0.47584759354701 63.546 > 15 61 Cu 0.00000000000000 0.36364713663778 0.97584759354701 63.546 > 16 62 Cu 0.50000000000000 0.36364713663778 0.97584759354701 63.546 > 16 63 Cu 0.00000000000000 0.86364713663778 0.97584759354701 63.546 > 16 64 Cu 0.50000000000000 0.86364713663778 0.97584759354701 63.546 > 16 *65 Cu 0.00000000000000 0.30425886564634 0.53378263011105 63.546 > 17 66 Cu 0.50000000000000 0.30425886564634 0.53378263011105 63.546 > 17 67 Cu 0.00000000000000 0.80425886564634 0.53378263011105 63.546 > 17 68 Cu 0.50000000000000 0.80425886564634 0.53378263011105 63.546 > 17 69 Cu 0.25000000000000 0.19574113435366 0.03378263011105 63.546 > 18 70 Cu 0.75000000000000 0.19574113435366 0.03378263011105 63.546 > 18 71 Cu 0.25000000000000 0.69574113435366 0.03378263011105 63.546 > 18 72 Cu 0.75000000000000 0.69574113435366 0.03378263011105 63.546 > 18 *73 Cu 0.35397841878057 0.42102140278403 0.15248335073947 63.546 > 19 74 Cu 0.85397841878057 0.42102140278403 0.15248335073947 63.546 > 19 75 Cu 0.35397841878057 0.92102140278403 0.15248335073947 63.546 > 19 76 Cu 0.85397841878057 0.92102140278403 0.15248335073947 63.546 > 19 77 Cu 0.39602158121943 0.07897859721597 0.65248335073947 63.546 > 20 78 Cu 0.89602158121943 0.07897859721597 0.65248335073947 63.546 > 20 79 Cu 0.39602158121943 0.57897859721597 0.65248335073947 63.546 > 20 80 Cu 0.89602158121943 0.57897859721597 0.65248335073947 63.546 > 20 81 Cu 0.10397841878057 0.07897859721597 0.65248335073947 63.546 > 21 82 Cu 0.60397841878057 0.07897859721597 0.65248335073947 63.546 > 21 83 Cu 0.10397841878057 0.57897859721597 0.65248335073947 63.546 > 21 84 Cu 0.60397841878057 0.57897859721597 0.65248335073947 63.546 > 21 85 Cu 0.14602158121943 0.42102140278403 0.15248335073947 63.546 > 22 86 Cu 0.64602158121943 0.42102140278403 0.15248335073947 63.546 > 22 87 Cu 0.14602158121943 0.92102140278403 0.15248335073947 63.546 > 22 88 Cu 0.64602158121943 0.92102140278403 0.15248335073947 63.546 > 22 *89 Cu 0.35342648112167 0.44536295781579 0.85298130563981 63.546 > 23 90 Cu 0.85342648112167 0.44536295781579 0.85298130563981 63.546 > 23 91 Cu 0.35342648112167 0.94536295781579 0.85298130563981 63.546 > 23 92 Cu 0.85342648112167 0.94536295781579 0.85298130563981 63.546 > 23 93 Cu 0.39657351887833 0.05463704218421 0.35298130563981 63.546 > 24 94 Cu 0.89657351887833 0.05463704218421 0.35298130563981 63.546 > 24 95 Cu 0.39657351887833 0.55463704218421 0.35298130563981 63.546 > 24 96 Cu 0.89657351887833 0.55463704218421 0.35298130563981 63.546 > 24 97 Cu 0.10342648112167 0.05463704218421 0.35298130563981 63.546 > 25 98 Cu 0.60342648112167 0.05463704218421 0.35298130563981 63.546 > 25 99 Cu 0.10342648112167 0.55463704218421 0.35298130563981 63.546 > 25 100 Cu 0.60342648112167 0.55463704218421 0.35298130563981 63.546 > 25 101 Cu 0.14657351887833 0.44536295781579 0.85298130563981 63.546 > 26 102 Cu 0.64657351887833 0.44536295781579 0.85298130563981 63.546 > 26 103 Cu 0.14657351887833 0.94536295781579 0.85298130563981 63.546 > 26 104 Cu 0.64657351887833 0.94536295781579 0.85298130563981 63.546 > 26 *105 Cu 0.35011719521642 0.23656523586903 0.26055942503577 63.546 > 27 106 Cu 0.85011719521642 0.23656523586903 0.26055942503577 63.546 > 27 107 Cu 0.35011719521642 0.73656523586903 0.26055942503577 63.546 > 27 108 Cu 0.85011719521642 0.73656523586903 0.26055942503577 63.546 > 27 109 Cu 0.39988280478358 0.26343476413097 0.76055942503577 63.546 > 28 110 Cu 0.89988280478358 0.26343476413097 0.76055942503577 63.546 > 28 111 Cu 0.39988280478358 0.76343476413097 0.76055942503577 63.546 > 28 112 Cu 0.89988280478358 0.76343476413097 0.76055942503577 63.546 > 28 113 Cu 0.10011719521642 0.26343476413097 0.76055942503577 63.546 > 29 114 Cu 0.60011719521642 0.26343476413097 0.76055942503577 63.546 > 29 115 Cu 0.10011719521642 0.76343476413097 0.76055942503577 63.546 > 29 116 Cu 0.60011719521642 0.76343476413097 0.76055942503577 63.546 > 29 117 Cu 0.14988280478358 0.23656523586903 0.26055942503577 63.546 > 30 118 Cu 0.64988280478358 0.23656523586903 0.26055942503577 63.546 > 30 119 Cu 0.14988280478358 0.73656523586903 0.26055942503577 63.546 > 30 120 Cu 0.64988280478358 0.73656523586903 0.26055942503577 63.546 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.4806007 0.0000000 0.0000000 0.0000000 12.1627088 0.0000000 0.0000000 0.0000000 12.1329594 -------------------------- Born effective charges -------------------------- 1 Si 2.6205844 0.0000000 0.0000000 0.0000000 3.0283557 0.2565952 0.0000000 0.3263380 2.9434701 2 Si 2.6205844 0.0000000 0.0000000 0.0000000 3.0283557 -0.2565952 0.0000000 -0.3263380 2.9434701 3 S -1.3899437 0.0000000 0.0000000 0.0000000 -1.4920459 0.0000785 0.0000000 0.0229173 -1.1012366 4 S -1.3899437 0.0000000 0.0000000 0.0000000 -1.4920459 -0.0000785 0.0000000 -0.0229173 -1.1012366 5 S -1.6552620 0.0000000 0.0000000 0.0000000 -2.2473398 -0.6125817 0.0000000 -0.5854767 -1.5953921 6 S -1.6552620 0.0000000 0.0000000 0.0000000 -2.2473398 0.6125817 0.0000000 0.5854767 -1.5953921 7 S -1.4822008 0.0000000 0.0000000 0.0000000 -2.3482438 0.2703641 0.0000000 0.1282508 -2.2728844 8 S -1.4822008 0.0000000 0.0000000 0.0000000 -2.3482438 -0.2703641 0.0000000 -0.1282508 -2.2728844 9 S -2.0584481 0.0060211 -0.5451055 -0.0256661 -1.5535552 -0.0802297 -0.5831609 -0.1130754 -1.8415290 10 S -2.0584481 0.0060211 0.5451055 -0.0256661 -1.5535552 0.0802297 0.5831609 0.1130754 -1.8415290 11 S -2.0584481 -0.0060211 -0.5451055 0.0256661 -1.5535552 0.0802297 -0.5831609 0.1130754 -1.8415290 12 S -2.0584481 -0.0060211 0.5451055 0.0256661 -1.5535552 -0.0802297 0.5831609 -0.1130754 -1.8415290 13 S -1.7289892 0.0000000 0.0000000 0.0000000 -1.5749331 0.3154396 0.0000000 0.2107338 -1.7451979 14 S -1.7289892 0.0000000 0.0000000 0.0000000 -1.5749331 -0.3154396 0.0000000 -0.2107338 -1.7451979 15 Cu 0.7358455 0.0000000 0.0000000 0.0000000 0.8320695 -0.3328141 0.0000000 -0.3174303 0.9955561 16 Cu 0.7358455 0.0000000 0.0000000 0.0000000 0.8320695 0.3328141 0.0000000 0.3174303 0.9955561 17 Cu 0.8470382 0.0000000 0.0000000 0.0000000 1.1121852 0.0192939 0.0000000 0.0503499 0.7943242 18 Cu 0.8470382 0.0000000 0.0000000 0.0000000 1.1121852 -0.0192939 0.0000000 -0.0503499 0.7943242 19 Cu 0.9010310 0.1838423 0.0618328 -0.0205077 0.9753702 -0.0908614 0.0306535 0.0684294 0.9754937 20 Cu 0.9010310 0.1838423 -0.0618328 -0.0205077 0.9753702 0.0908614 -0.0306535 -0.0684294 0.9754937 21 Cu 0.9010310 -0.1838423 0.0618328 0.0205077 0.9753702 0.0908614 0.0306535 -0.0684294 0.9754937 22 Cu 0.9010310 -0.1838423 -0.0618328 0.0205077 0.9753702 -0.0908614 -0.0306535 0.0684294 0.9754937 23 Cu 1.0842163 0.1049679 -0.0438885 -0.0001888 1.0740623 -0.1085139 0.0019025 -0.1377484 1.0647434 24 Cu 1.0842163 0.1049679 0.0438885 -0.0001888 1.0740623 0.1085139 -0.0019025 0.1377484 1.0647434 25 Cu 1.0842163 -0.1049679 -0.0438885 0.0001888 1.0740623 0.1085139 0.0019025 0.1377484 1.0647434 26 Cu 1.0842163 -0.1049679 0.0438885 0.0001888 1.0740623 -0.1085139 -0.0019025 -0.1377484 1.0647434 27 Cu 1.0996645 0.1980328 -0.0613771 0.0567079 0.8490987 0.1051917 -0.1113630 -0.0323875 0.7919723 28 Cu 1.0996645 0.1980328 0.0613771 0.0567079 0.8490987 -0.1051917 0.1113630 0.0323875 0.7919723 29 Cu 1.0996645 -0.1980328 -0.0613771 -0.0567079 0.8490987 -0.1051917 -0.1113630 0.0323875 0.7919723 30 Cu 1.0996645 -0.1980328 0.0613771 -0.0567079 0.8490987 0.1051917 0.1113630 -0.0323875 0.7919723 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4234 Number of blocks in projector: 4234 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: 998 Use submatrix version of eigh solver. (1) Block: 500 / 998 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 998 / 998 (1) 479 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 19 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 802 Use submatrix version of eigh solver. (1) Block: 500 / 802 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 802 / 802 (1) 294 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 802 Use submatrix version of eigh solver. (1) Block: 500 / 802 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 802 / 802 (1) 294 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 239 eigenvectors found. (2) Block: 544 / 544 (2) 285 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 533 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 239 eigenvectors found. (2) Block: 544 / 544 (2) 284 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 533 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 239 eigenvectors found. (2) Block: 544 / 544 (2) 285 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 533 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4234, 4163), data: False |-- (544, 533), data: False |-- (544, 533), data: False |-- (544, 9), data: (544, 20) @ (20, 9) |-- (294, 285), data: True |-- (250, 239), data: True |-- (544, 533), data: False |-- (544, 533), data: False |-- (544, 10), data: (544, 21) @ (21, 10) |-- (294, 284), data: True |-- (250, 239), data: True |-- (544, 533), data: False |-- (544, 533), data: False |-- (544, 9), data: (544, 20) @ (20, 9) |-- (294, 285), data: True |-- (250, 239), data: True |-- (802, 794), data: False |-- (802, 8), data: (802, 16) @ (16, 8) |-- (302, 294), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (802, 794), data: False |-- (802, 8), data: (802, 16) @ (16, 8) |-- (302, 294), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (998, 976), data: False |-- (998, 19), data: (998, 41) @ (41, 19) |-- (498, 479), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 228), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 960 - Time: 2.945 Solver_block: 200 / 960 - Time: 2.821 Solver_block: 300 / 960 - Time: 2.132 Solver_block: 400 / 960 - Time: 2.097 Solver_block: 500 / 960 - Time: 2.291 Solver_block: 600 / 960 - Time: 2.571 Solver_block: 700 / 960 - Time: 3.217 Solver_block: 800 / 960 - Time: 2.496 Solver_block: 900 / 960 - Time: 2.662 Solver_block: 960 / 960 - Time: 1.462 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 25.681 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zy) -0.00000000 (zy) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4234 Number of blocks in projector: 4234 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: 998 Use submatrix version of eigh solver. (1) Block: 500 / 998 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 998 / 998 (1) 479 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 19 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 802 Use submatrix version of eigh solver. (1) Block: 500 / 802 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 802 / 802 (1) 294 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 802 Use submatrix version of eigh solver. (1) Block: 500 / 802 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 802 / 802 (1) 294 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 239 eigenvectors found. (2) Block: 544 / 544 (2) 285 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 533 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 239 eigenvectors found. (2) Block: 544 / 544 (2) 284 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 533 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 239 eigenvectors found. (2) Block: 544 / 544 (2) 285 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 533 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4234, 4163), data: False |-- (544, 533), data: False |-- (544, 533), data: False |-- (544, 9), data: (544, 20) @ (20, 9) |-- (294, 285), data: True |-- (250, 239), data: True |-- (544, 533), data: False |-- (544, 533), data: False |-- (544, 10), data: (544, 21) @ (21, 10) |-- (294, 284), data: True |-- (250, 239), data: True |-- (544, 533), data: False |-- (544, 533), data: False |-- (544, 9), data: (544, 20) @ (20, 9) |-- (294, 285), data: True |-- (250, 239), data: True |-- (802, 794), data: False |-- (802, 8), data: (802, 16) @ (16, 8) |-- (302, 294), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (802, 794), data: False |-- (802, 8), data: (802, 16) @ (16, 8) |-- (302, 294), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (998, 976), data: False |-- (998, 19), data: (998, 41) @ (41, 19) |-- (498, 479), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 228), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zy) 0.00000000 (zy) 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 00:21:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:21:33]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.886160540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.754406750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.507192160000001 Atomic positions (fractional): 1 Si 0.50000000000000 0.74771188060381 0.51170233501427 28.085 2 Si 0.00000000000000 0.25228811939619 0.01170233501427 28.085 3 S 0.00000000000000 0.79464134162192 0.74248967278447 32.065 4 S 0.50000000000000 0.20535865837808 0.24248967278447 32.065 5 S 0.00000000000000 0.49767162397851 0.14685831038847 32.065 6 S 0.50000000000000 0.50232837602149 0.64685831038847 32.065 7 S 0.00000000000000 0.00175276504512 0.14710200265298 32.065 8 S 0.50000000000000 0.99824723495488 0.64710200265298 32.065 9 S 0.74272477908776 0.24565153935705 0.89174718886262 32.065 10 S 0.75727522091224 0.75434846064295 0.39174718886262 32.065 11 S 0.24272477908776 0.75434846064295 0.39174718886262 32.065 12 S 0.25727522091224 0.24565153935705 0.89174718886262 32.065 13 S 0.50000000000000 0.72508890010393 0.99777488494644 32.065 14 S 0.00000000000000 0.27491109989607 0.49777488494644 32.065 15 Cu 0.50000000000000 0.27270572672445 0.47584759354701 63.546 16 Cu 0.00000000000000 0.72729427327555 0.97584759354701 63.546 17 Cu 0.00000000000000 0.60851773129267 0.53378263011105 63.546 18 Cu 0.50000000000000 0.39148226870733 0.03378263011105 63.546 19 Cu 0.70795683756114 0.84204280556806 0.15248335073947 63.546 20 Cu 0.79204316243886 0.15795719443194 0.65248335073947 63.546 21 Cu 0.20795683756114 0.15795719443194 0.65248335073947 63.546 22 Cu 0.29204316243886 0.84204280556806 0.15248335073947 63.546 23 Cu 0.70685296224334 0.89072591563158 0.85298130563981 63.546 24 Cu 0.79314703775666 0.10927408436842 0.35298130563981 63.546 25 Cu 0.20685296224334 0.10927408436842 0.35298130563981 63.546 26 Cu 0.29314703775666 0.89072591563158 0.85298130563981 63.546 27 Cu 0.70023439043283 0.47313047173806 0.26055942503577 63.546 28 Cu 0.79976560956717 0.52686952826194 0.76055942503577 63.546 29 Cu 0.20023439043283 0.52686952826194 0.76055942503577 63.546 30 Cu 0.29976560956717 0.47313047173806 0.26055942503577 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.772321079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.508813500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.507192160000001 Atomic positions (fractional): 1 Si 0.25000000000000 0.37385594030190 0.51170233501427 28.085 > 1 2 Si 0.75000000000000 0.37385594030190 0.51170233501427 28.085 > 1 3 Si 0.25000000000000 0.87385594030190 0.51170233501427 28.085 > 1 4 Si 0.75000000000000 0.87385594030190 0.51170233501427 28.085 > 1 5 Si 0.00000000000000 0.12614405969810 0.01170233501427 28.085 > 5 6 Si 0.50000000000000 0.12614405969810 0.01170233501427 28.085 > 5 7 Si 0.00000000000000 0.62614405969810 0.01170233501427 28.085 > 5 8 Si 0.50000000000000 0.62614405969810 0.01170233501427 28.085 > 5 9 S 0.00000000000000 0.39732067081096 0.74248967278447 32.065 > 9 10 S 0.50000000000000 0.39732067081096 0.74248967278447 32.065 > 9 11 S 0.00000000000000 0.89732067081096 0.74248967278447 32.065 > 9 12 S 0.50000000000000 0.89732067081096 0.74248967278447 32.065 > 9 13 S 0.25000000000000 0.10267932918904 0.24248967278447 32.065 > 13 14 S 0.75000000000000 0.10267932918904 0.24248967278447 32.065 > 13 15 S 0.25000000000000 0.60267932918904 0.24248967278447 32.065 > 13 16 S 0.75000000000000 0.60267932918904 0.24248967278447 32.065 > 13 17 S 0.00000000000000 0.24883581198926 0.14685831038847 32.065 > 17 18 S 0.50000000000000 0.24883581198926 0.14685831038847 32.065 > 17 19 S 0.00000000000000 0.74883581198926 0.14685831038847 32.065 > 17 20 S 0.50000000000000 0.74883581198926 0.14685831038847 32.065 > 17 21 S 0.25000000000000 0.25116418801074 0.64685831038847 32.065 > 21 22 S 0.75000000000000 0.25116418801074 0.64685831038847 32.065 > 21 23 S 0.25000000000000 0.75116418801074 0.64685831038847 32.065 > 21 24 S 0.75000000000000 0.75116418801074 0.64685831038847 32.065 > 21 25 S 0.00000000000000 0.00087638252256 0.14710200265298 32.065 > 25 26 S 0.50000000000000 0.00087638252256 0.14710200265298 32.065 > 25 27 S 0.00000000000000 0.50087638252256 0.14710200265298 32.065 > 25 28 S 0.50000000000000 0.50087638252256 0.14710200265298 32.065 > 25 29 S 0.25000000000000 0.49912361747744 0.64710200265298 32.065 > 29 30 S 0.75000000000000 0.49912361747744 0.64710200265298 32.065 > 29 31 S 0.25000000000000 0.99912361747744 0.64710200265298 32.065 > 29 32 S 0.75000000000000 0.99912361747744 0.64710200265298 32.065 > 29 33 S 0.37136238954388 0.12282576967853 0.89174718886262 32.065 > 33 34 S 0.87136238954388 0.12282576967853 0.89174718886262 32.065 > 33 35 S 0.37136238954388 0.62282576967853 0.89174718886262 32.065 > 33 36 S 0.87136238954388 0.62282576967853 0.89174718886262 32.065 > 33 37 S 0.37863761045612 0.37717423032147 0.39174718886262 32.065 > 37 38 S 0.87863761045612 0.37717423032147 0.39174718886262 32.065 > 37 39 S 0.37863761045612 0.87717423032147 0.39174718886262 32.065 > 37 40 S 0.87863761045612 0.87717423032147 0.39174718886262 32.065 > 37 41 S 0.12136238954388 0.37717423032147 0.39174718886262 32.065 > 41 42 S 0.62136238954388 0.37717423032147 0.39174718886262 32.065 > 41 43 S 0.12136238954388 0.87717423032147 0.39174718886262 32.065 > 41 44 S 0.62136238954388 0.87717423032147 0.39174718886262 32.065 > 41 45 S 0.12863761045612 0.12282576967853 0.89174718886262 32.065 > 45 46 S 0.62863761045612 0.12282576967853 0.89174718886262 32.065 > 45 47 S 0.12863761045612 0.62282576967853 0.89174718886262 32.065 > 45 48 S 0.62863761045612 0.62282576967853 0.89174718886262 32.065 > 45 49 S 0.25000000000000 0.36254445005196 0.99777488494644 32.065 > 49 50 S 0.75000000000000 0.36254445005196 0.99777488494644 32.065 > 49 51 S 0.25000000000000 0.86254445005196 0.99777488494644 32.065 > 49 52 S 0.75000000000000 0.86254445005196 0.99777488494644 32.065 > 49 53 S 0.00000000000000 0.13745554994804 0.49777488494644 32.065 > 53 54 S 0.50000000000000 0.13745554994804 0.49777488494644 32.065 > 53 55 S 0.00000000000000 0.63745554994804 0.49777488494644 32.065 > 53 56 S 0.50000000000000 0.63745554994804 0.49777488494644 32.065 > 53 57 Cu 0.25000000000000 0.13635286336222 0.47584759354701 63.546 > 57 58 Cu 0.75000000000000 0.13635286336222 0.47584759354701 63.546 > 57 59 Cu 0.25000000000000 0.63635286336222 0.47584759354701 63.546 > 57 60 Cu 0.75000000000000 0.63635286336222 0.47584759354701 63.546 > 57 61 Cu 0.00000000000000 0.36364713663778 0.97584759354701 63.546 > 61 62 Cu 0.50000000000000 0.36364713663778 0.97584759354701 63.546 > 61 63 Cu 0.00000000000000 0.86364713663778 0.97584759354701 63.546 > 61 64 Cu 0.50000000000000 0.86364713663778 0.97584759354701 63.546 > 61 65 Cu 0.00000000000000 0.30425886564634 0.53378263011105 63.546 > 65 66 Cu 0.50000000000000 0.30425886564634 0.53378263011105 63.546 > 65 67 Cu 0.00000000000000 0.80425886564634 0.53378263011105 63.546 > 65 68 Cu 0.50000000000000 0.80425886564634 0.53378263011105 63.546 > 65 69 Cu 0.25000000000000 0.19574113435366 0.03378263011105 63.546 > 69 70 Cu 0.75000000000000 0.19574113435366 0.03378263011105 63.546 > 69 71 Cu 0.25000000000000 0.69574113435366 0.03378263011105 63.546 > 69 72 Cu 0.75000000000000 0.69574113435366 0.03378263011105 63.546 > 69 73 Cu 0.35397841878057 0.42102140278403 0.15248335073947 63.546 > 73 74 Cu 0.85397841878057 0.42102140278403 0.15248335073947 63.546 > 73 75 Cu 0.35397841878057 0.92102140278403 0.15248335073947 63.546 > 73 76 Cu 0.85397841878057 0.92102140278403 0.15248335073947 63.546 > 73 77 Cu 0.39602158121943 0.07897859721597 0.65248335073947 63.546 > 77 78 Cu 0.89602158121943 0.07897859721597 0.65248335073947 63.546 > 77 79 Cu 0.39602158121943 0.57897859721597 0.65248335073947 63.546 > 77 80 Cu 0.89602158121943 0.57897859721597 0.65248335073947 63.546 > 77 81 Cu 0.10397841878057 0.07897859721597 0.65248335073947 63.546 > 81 82 Cu 0.60397841878057 0.07897859721597 0.65248335073947 63.546 > 81 83 Cu 0.10397841878057 0.57897859721597 0.65248335073947 63.546 > 81 84 Cu 0.60397841878057 0.57897859721597 0.65248335073947 63.546 > 81 85 Cu 0.14602158121943 0.42102140278403 0.15248335073947 63.546 > 85 86 Cu 0.64602158121943 0.42102140278403 0.15248335073947 63.546 > 85 87 Cu 0.14602158121943 0.92102140278403 0.15248335073947 63.546 > 85 88 Cu 0.64602158121943 0.92102140278403 0.15248335073947 63.546 > 85 89 Cu 0.35342648112167 0.44536295781579 0.85298130563981 63.546 > 89 90 Cu 0.85342648112167 0.44536295781579 0.85298130563981 63.546 > 89 91 Cu 0.35342648112167 0.94536295781579 0.85298130563981 63.546 > 89 92 Cu 0.85342648112167 0.94536295781579 0.85298130563981 63.546 > 89 93 Cu 0.39657351887833 0.05463704218421 0.35298130563981 63.546 > 93 94 Cu 0.89657351887833 0.05463704218421 0.35298130563981 63.546 > 93 95 Cu 0.39657351887833 0.55463704218421 0.35298130563981 63.546 > 93 96 Cu 0.89657351887833 0.55463704218421 0.35298130563981 63.546 > 93 97 Cu 0.10342648112167 0.05463704218421 0.35298130563981 63.546 > 97 98 Cu 0.60342648112167 0.05463704218421 0.35298130563981 63.546 > 97 99 Cu 0.10342648112167 0.55463704218421 0.35298130563981 63.546 > 97 100 Cu 0.60342648112167 0.55463704218421 0.35298130563981 63.546 > 97 101 Cu 0.14657351887833 0.44536295781579 0.85298130563981 63.546 > 101 102 Cu 0.64657351887833 0.44536295781579 0.85298130563981 63.546 > 101 103 Cu 0.14657351887833 0.94536295781579 0.85298130563981 63.546 > 101 104 Cu 0.64657351887833 0.94536295781579 0.85298130563981 63.546 > 101 105 Cu 0.35011719521642 0.23656523586903 0.26055942503577 63.546 > 105 106 Cu 0.85011719521642 0.23656523586903 0.26055942503577 63.546 > 105 107 Cu 0.35011719521642 0.73656523586903 0.26055942503577 63.546 > 105 108 Cu 0.85011719521642 0.73656523586903 0.26055942503577 63.546 > 105 109 Cu 0.39988280478358 0.26343476413097 0.76055942503577 63.546 > 109 110 Cu 0.89988280478358 0.26343476413097 0.76055942503577 63.546 > 109 111 Cu 0.39988280478358 0.76343476413097 0.76055942503577 63.546 > 109 112 Cu 0.89988280478358 0.76343476413097 0.76055942503577 63.546 > 109 113 Cu 0.10011719521642 0.26343476413097 0.76055942503577 63.546 > 113 114 Cu 0.60011719521642 0.26343476413097 0.76055942503577 63.546 > 113 115 Cu 0.10011719521642 0.76343476413097 0.76055942503577 63.546 > 113 116 Cu 0.60011719521642 0.76343476413097 0.76055942503577 63.546 > 113 117 Cu 0.14988280478358 0.23656523586903 0.26055942503577 63.546 > 117 118 Cu 0.64988280478358 0.23656523586903 0.26055942503577 63.546 > 117 119 Cu 0.14988280478358 0.73656523586903 0.26055942503577 63.546 > 117 120 Cu 0.64988280478358 0.73656523586903 0.26055942503577 63.546 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.4806007 0.0000000 0.0000000 0.0000000 12.1627088 0.0000000 0.0000000 0.0000000 12.1329594 -------------------------- Born effective charges -------------------------- 1 Si 2.6205844 0.0000000 0.0000000 0.0000000 3.0283557 0.2565952 0.0000000 0.3263380 2.9434701 2 Si 2.6205844 0.0000000 0.0000000 0.0000000 3.0283557 -0.2565952 0.0000000 -0.3263380 2.9434701 3 S -1.3899437 0.0000000 0.0000000 0.0000000 -1.4920459 0.0000785 0.0000000 0.0229173 -1.1012366 4 S -1.3899437 0.0000000 0.0000000 0.0000000 -1.4920459 -0.0000785 0.0000000 -0.0229173 -1.1012366 5 S -1.6552620 0.0000000 0.0000000 0.0000000 -2.2473398 -0.6125817 0.0000000 -0.5854767 -1.5953921 6 S -1.6552620 0.0000000 0.0000000 0.0000000 -2.2473398 0.6125817 0.0000000 0.5854767 -1.5953921 7 S -1.4822008 0.0000000 0.0000000 0.0000000 -2.3482438 0.2703641 0.0000000 0.1282508 -2.2728844 8 S -1.4822008 0.0000000 0.0000000 0.0000000 -2.3482438 -0.2703641 0.0000000 -0.1282508 -2.2728844 9 S -2.0584481 0.0060211 -0.5451055 -0.0256661 -1.5535552 -0.0802297 -0.5831609 -0.1130754 -1.8415290 10 S -2.0584481 0.0060211 0.5451055 -0.0256661 -1.5535552 0.0802297 0.5831609 0.1130754 -1.8415290 11 S -2.0584481 -0.0060211 -0.5451055 0.0256661 -1.5535552 0.0802297 -0.5831609 0.1130754 -1.8415290 12 S -2.0584481 -0.0060211 0.5451055 0.0256661 -1.5535552 -0.0802297 0.5831609 -0.1130754 -1.8415290 13 S -1.7289892 0.0000000 0.0000000 0.0000000 -1.5749331 0.3154396 0.0000000 0.2107338 -1.7451979 14 S -1.7289892 0.0000000 0.0000000 0.0000000 -1.5749331 -0.3154396 0.0000000 -0.2107338 -1.7451979 15 Cu 0.7358455 0.0000000 0.0000000 0.0000000 0.8320695 -0.3328141 0.0000000 -0.3174303 0.9955561 16 Cu 0.7358455 0.0000000 0.0000000 0.0000000 0.8320695 0.3328141 0.0000000 0.3174303 0.9955561 17 Cu 0.8470382 0.0000000 0.0000000 0.0000000 1.1121852 0.0192939 0.0000000 0.0503499 0.7943242 18 Cu 0.8470382 0.0000000 0.0000000 0.0000000 1.1121852 -0.0192939 0.0000000 -0.0503499 0.7943242 19 Cu 0.9010310 0.1838423 0.0618328 -0.0205077 0.9753702 -0.0908614 0.0306535 0.0684294 0.9754937 20 Cu 0.9010310 0.1838423 -0.0618328 -0.0205077 0.9753702 0.0908614 -0.0306535 -0.0684294 0.9754937 21 Cu 0.9010310 -0.1838423 0.0618328 0.0205077 0.9753702 0.0908614 0.0306535 -0.0684294 0.9754937 22 Cu 0.9010310 -0.1838423 -0.0618328 0.0205077 0.9753702 -0.0908614 -0.0306535 0.0684294 0.9754937 23 Cu 1.0842163 0.1049679 -0.0438885 -0.0001888 1.0740623 -0.1085139 0.0019025 -0.1377484 1.0647434 24 Cu 1.0842163 0.1049679 0.0438885 -0.0001888 1.0740623 0.1085139 -0.0019025 0.1377484 1.0647434 25 Cu 1.0842163 -0.1049679 -0.0438885 0.0001888 1.0740623 0.1085139 0.0019025 0.1377484 1.0647434 26 Cu 1.0842163 -0.1049679 0.0438885 0.0001888 1.0740623 -0.1085139 -0.0019025 -0.1377484 1.0647434 27 Cu 1.0996645 0.1980328 -0.0613771 0.0567079 0.8490987 0.1051917 -0.1113630 -0.0323875 0.7919723 28 Cu 1.0996645 0.1980328 0.0613771 0.0567079 0.8490987 -0.1051917 0.1113630 0.0323875 0.7919723 29 Cu 1.0996645 -0.1980328 -0.0613771 -0.0567079 0.8490987 -0.1051917 -0.1113630 0.0323875 0.7919723 30 Cu 1.0996645 -0.1980328 0.0613771 -0.0567079 0.8490987 0.1051917 0.1113630 -0.0323875 0.7919723 ---------------------------------------------------------------------------- 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[ 9, 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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[ 73, 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[ 89, 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[ 105, 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: -0.00000002 (xyx) -0.00000002 (xyx) -0.00000002 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zy) -0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:22:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:22:22]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.886160540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.754406750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.507192160000001 Atomic positions (fractional): 1 Si 0.50000000000000 0.74771188060381 0.51170233501427 28.085 2 Si 0.00000000000000 0.25228811939619 0.01170233501427 28.085 3 S 0.00000000000000 0.79464134162192 0.74248967278447 32.065 4 S 0.50000000000000 0.20535865837808 0.24248967278447 32.065 5 S 0.00000000000000 0.49767162397851 0.14685831038847 32.065 6 S 0.50000000000000 0.50232837602149 0.64685831038847 32.065 7 S 0.00000000000000 0.00175276504512 0.14710200265298 32.065 8 S 0.50000000000000 0.99824723495488 0.64710200265298 32.065 9 S 0.74272477908776 0.24565153935705 0.89174718886262 32.065 10 S 0.75727522091224 0.75434846064295 0.39174718886262 32.065 11 S 0.24272477908776 0.75434846064295 0.39174718886262 32.065 12 S 0.25727522091224 0.24565153935705 0.89174718886262 32.065 13 S 0.50000000000000 0.72508890010393 0.99777488494644 32.065 14 S 0.00000000000000 0.27491109989607 0.49777488494644 32.065 15 Cu 0.50000000000000 0.27270572672445 0.47584759354701 63.546 16 Cu 0.00000000000000 0.72729427327555 0.97584759354701 63.546 17 Cu 0.00000000000000 0.60851773129267 0.53378263011105 63.546 18 Cu 0.50000000000000 0.39148226870733 0.03378263011105 63.546 19 Cu 0.70795683756114 0.84204280556806 0.15248335073947 63.546 20 Cu 0.79204316243886 0.15795719443194 0.65248335073947 63.546 21 Cu 0.20795683756114 0.15795719443194 0.65248335073947 63.546 22 Cu 0.29204316243886 0.84204280556806 0.15248335073947 63.546 23 Cu 0.70685296224334 0.89072591563158 0.85298130563981 63.546 24 Cu 0.79314703775666 0.10927408436842 0.35298130563981 63.546 25 Cu 0.20685296224334 0.10927408436842 0.35298130563981 63.546 26 Cu 0.29314703775666 0.89072591563158 0.85298130563981 63.546 27 Cu 0.70023439043283 0.47313047173806 0.26055942503577 63.546 28 Cu 0.79976560956717 0.52686952826194 0.76055942503577 63.546 29 Cu 0.20023439043283 0.52686952826194 0.76055942503577 63.546 30 Cu 0.29976560956717 0.47313047173806 0.26055942503577 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.772321079999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.508813500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.507192160000001 Atomic positions (fractional): 1 Si 0.25000000000000 0.37385594030190 0.51170233501427 28.085 > 1 2 Si 0.75000000000000 0.37385594030190 0.51170233501427 28.085 > 1 3 Si 0.25000000000000 0.87385594030190 0.51170233501427 28.085 > 1 4 Si 0.75000000000000 0.87385594030190 0.51170233501427 28.085 > 1 5 Si 0.00000000000000 0.12614405969810 0.01170233501427 28.085 > 5 6 Si 0.50000000000000 0.12614405969810 0.01170233501427 28.085 > 5 7 Si 0.00000000000000 0.62614405969810 0.01170233501427 28.085 > 5 8 Si 0.50000000000000 0.62614405969810 0.01170233501427 28.085 > 5 9 S 0.00000000000000 0.39732067081096 0.74248967278447 32.065 > 9 10 S 0.50000000000000 0.39732067081096 0.74248967278447 32.065 > 9 11 S 0.00000000000000 0.89732067081096 0.74248967278447 32.065 > 9 12 S 0.50000000000000 0.89732067081096 0.74248967278447 32.065 > 9 13 S 0.25000000000000 0.10267932918904 0.24248967278447 32.065 > 13 14 S 0.75000000000000 0.10267932918904 0.24248967278447 32.065 > 13 15 S 0.25000000000000 0.60267932918904 0.24248967278447 32.065 > 13 16 S 0.75000000000000 0.60267932918904 0.24248967278447 32.065 > 13 17 S 0.00000000000000 0.24883581198926 0.14685831038847 32.065 > 17 18 S 0.50000000000000 0.24883581198926 0.14685831038847 32.065 > 17 19 S 0.00000000000000 0.74883581198926 0.14685831038847 32.065 > 17 20 S 0.50000000000000 0.74883581198926 0.14685831038847 32.065 > 17 21 S 0.25000000000000 0.25116418801074 0.64685831038847 32.065 > 21 22 S 0.75000000000000 0.25116418801074 0.64685831038847 32.065 > 21 23 S 0.25000000000000 0.75116418801074 0.64685831038847 32.065 > 21 24 S 0.75000000000000 0.75116418801074 0.64685831038847 32.065 > 21 25 S 0.00000000000000 0.00087638252256 0.14710200265298 32.065 > 25 26 S 0.50000000000000 0.00087638252256 0.14710200265298 32.065 > 25 27 S 0.00000000000000 0.50087638252256 0.14710200265298 32.065 > 25 28 S 0.50000000000000 0.50087638252256 0.14710200265298 32.065 > 25 29 S 0.25000000000000 0.49912361747744 0.64710200265298 32.065 > 29 30 S 0.75000000000000 0.49912361747744 0.64710200265298 32.065 > 29 31 S 0.25000000000000 0.99912361747744 0.64710200265298 32.065 > 29 32 S 0.75000000000000 0.99912361747744 0.64710200265298 32.065 > 29 33 S 0.37136238954388 0.12282576967853 0.89174718886262 32.065 > 33 34 S 0.87136238954388 0.12282576967853 0.89174718886262 32.065 > 33 35 S 0.37136238954388 0.62282576967853 0.89174718886262 32.065 > 33 36 S 0.87136238954388 0.62282576967853 0.89174718886262 32.065 > 33 37 S 0.37863761045612 0.37717423032147 0.39174718886262 32.065 > 37 38 S 0.87863761045612 0.37717423032147 0.39174718886262 32.065 > 37 39 S 0.37863761045612 0.87717423032147 0.39174718886262 32.065 > 37 40 S 0.87863761045612 0.87717423032147 0.39174718886262 32.065 > 37 41 S 0.12136238954388 0.37717423032147 0.39174718886262 32.065 > 41 42 S 0.62136238954388 0.37717423032147 0.39174718886262 32.065 > 41 43 S 0.12136238954388 0.87717423032147 0.39174718886262 32.065 > 41 44 S 0.62136238954388 0.87717423032147 0.39174718886262 32.065 > 41 45 S 0.12863761045612 0.12282576967853 0.89174718886262 32.065 > 45 46 S 0.62863761045612 0.12282576967853 0.89174718886262 32.065 > 45 47 S 0.12863761045612 0.62282576967853 0.89174718886262 32.065 > 45 48 S 0.62863761045612 0.62282576967853 0.89174718886262 32.065 > 45 49 S 0.25000000000000 0.36254445005196 0.99777488494644 32.065 > 49 50 S 0.75000000000000 0.36254445005196 0.99777488494644 32.065 > 49 51 S 0.25000000000000 0.86254445005196 0.99777488494644 32.065 > 49 52 S 0.75000000000000 0.86254445005196 0.99777488494644 32.065 > 49 53 S 0.00000000000000 0.13745554994804 0.49777488494644 32.065 > 53 54 S 0.50000000000000 0.13745554994804 0.49777488494644 32.065 > 53 55 S 0.00000000000000 0.63745554994804 0.49777488494644 32.065 > 53 56 S 0.50000000000000 0.63745554994804 0.49777488494644 32.065 > 53 57 Cu 0.25000000000000 0.13635286336222 0.47584759354701 63.546 > 57 58 Cu 0.75000000000000 0.13635286336222 0.47584759354701 63.546 > 57 59 Cu 0.25000000000000 0.63635286336222 0.47584759354701 63.546 > 57 60 Cu 0.75000000000000 0.63635286336222 0.47584759354701 63.546 > 57 61 Cu 0.00000000000000 0.36364713663778 0.97584759354701 63.546 > 61 62 Cu 0.50000000000000 0.36364713663778 0.97584759354701 63.546 > 61 63 Cu 0.00000000000000 0.86364713663778 0.97584759354701 63.546 > 61 64 Cu 0.50000000000000 0.86364713663778 0.97584759354701 63.546 > 61 65 Cu 0.00000000000000 0.30425886564634 0.53378263011105 63.546 > 65 66 Cu 0.50000000000000 0.30425886564634 0.53378263011105 63.546 > 65 67 Cu 0.00000000000000 0.80425886564634 0.53378263011105 63.546 > 65 68 Cu 0.50000000000000 0.80425886564634 0.53378263011105 63.546 > 65 69 Cu 0.25000000000000 0.19574113435366 0.03378263011105 63.546 > 69 70 Cu 0.75000000000000 0.19574113435366 0.03378263011105 63.546 > 69 71 Cu 0.25000000000000 0.69574113435366 0.03378263011105 63.546 > 69 72 Cu 0.75000000000000 0.69574113435366 0.03378263011105 63.546 > 69 73 Cu 0.35397841878057 0.42102140278403 0.15248335073947 63.546 > 73 74 Cu 0.85397841878057 0.42102140278403 0.15248335073947 63.546 > 73 75 Cu 0.35397841878057 0.92102140278403 0.15248335073947 63.546 > 73 76 Cu 0.85397841878057 0.92102140278403 0.15248335073947 63.546 > 73 77 Cu 0.39602158121943 0.07897859721597 0.65248335073947 63.546 > 77 78 Cu 0.89602158121943 0.07897859721597 0.65248335073947 63.546 > 77 79 Cu 0.39602158121943 0.57897859721597 0.65248335073947 63.546 > 77 80 Cu 0.89602158121943 0.57897859721597 0.65248335073947 63.546 > 77 81 Cu 0.10397841878057 0.07897859721597 0.65248335073947 63.546 > 81 82 Cu 0.60397841878057 0.07897859721597 0.65248335073947 63.546 > 81 83 Cu 0.10397841878057 0.57897859721597 0.65248335073947 63.546 > 81 84 Cu 0.60397841878057 0.57897859721597 0.65248335073947 63.546 > 81 85 Cu 0.14602158121943 0.42102140278403 0.15248335073947 63.546 > 85 86 Cu 0.64602158121943 0.42102140278403 0.15248335073947 63.546 > 85 87 Cu 0.14602158121943 0.92102140278403 0.15248335073947 63.546 > 85 88 Cu 0.64602158121943 0.92102140278403 0.15248335073947 63.546 > 85 89 Cu 0.35342648112167 0.44536295781579 0.85298130563981 63.546 > 89 90 Cu 0.85342648112167 0.44536295781579 0.85298130563981 63.546 > 89 91 Cu 0.35342648112167 0.94536295781579 0.85298130563981 63.546 > 89 92 Cu 0.85342648112167 0.94536295781579 0.85298130563981 63.546 > 89 93 Cu 0.39657351887833 0.05463704218421 0.35298130563981 63.546 > 93 94 Cu 0.89657351887833 0.05463704218421 0.35298130563981 63.546 > 93 95 Cu 0.39657351887833 0.55463704218421 0.35298130563981 63.546 > 93 96 Cu 0.89657351887833 0.55463704218421 0.35298130563981 63.546 > 93 97 Cu 0.10342648112167 0.05463704218421 0.35298130563981 63.546 > 97 98 Cu 0.60342648112167 0.05463704218421 0.35298130563981 63.546 > 97 99 Cu 0.10342648112167 0.55463704218421 0.35298130563981 63.546 > 97 100 Cu 0.60342648112167 0.55463704218421 0.35298130563981 63.546 > 97 101 Cu 0.14657351887833 0.44536295781579 0.85298130563981 63.546 > 101 102 Cu 0.64657351887833 0.44536295781579 0.85298130563981 63.546 > 101 103 Cu 0.14657351887833 0.94536295781579 0.85298130563981 63.546 > 101 104 Cu 0.64657351887833 0.94536295781579 0.85298130563981 63.546 > 101 105 Cu 0.35011719521642 0.23656523586903 0.26055942503577 63.546 > 105 106 Cu 0.85011719521642 0.23656523586903 0.26055942503577 63.546 > 105 107 Cu 0.35011719521642 0.73656523586903 0.26055942503577 63.546 > 105 108 Cu 0.85011719521642 0.73656523586903 0.26055942503577 63.546 > 105 109 Cu 0.39988280478358 0.26343476413097 0.76055942503577 63.546 > 109 110 Cu 0.89988280478358 0.26343476413097 0.76055942503577 63.546 > 109 111 Cu 0.39988280478358 0.76343476413097 0.76055942503577 63.546 > 109 112 Cu 0.89988280478358 0.76343476413097 0.76055942503577 63.546 > 109 113 Cu 0.10011719521642 0.26343476413097 0.76055942503577 63.546 > 113 114 Cu 0.60011719521642 0.26343476413097 0.76055942503577 63.546 > 113 115 Cu 0.10011719521642 0.76343476413097 0.76055942503577 63.546 > 113 116 Cu 0.60011719521642 0.76343476413097 0.76055942503577 63.546 > 113 117 Cu 0.14988280478358 0.23656523586903 0.26055942503577 63.546 > 117 118 Cu 0.64988280478358 0.23656523586903 0.26055942503577 63.546 > 117 119 Cu 0.14988280478358 0.73656523586903 0.26055942503577 63.546 > 117 120 Cu 0.64988280478358 0.73656523586903 0.26055942503577 63.546 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.4806007 0.0000000 0.0000000 0.0000000 12.1627088 0.0000000 0.0000000 0.0000000 12.1329594 -------------------------- Born effective charges -------------------------- 1 Si 2.6205844 0.0000000 0.0000000 0.0000000 3.0283557 0.2565952 0.0000000 0.3263380 2.9434701 2 Si 2.6205844 0.0000000 0.0000000 0.0000000 3.0283557 -0.2565952 0.0000000 -0.3263380 2.9434701 3 S -1.3899437 0.0000000 0.0000000 0.0000000 -1.4920459 0.0000785 0.0000000 0.0229173 -1.1012366 4 S -1.3899437 0.0000000 0.0000000 0.0000000 -1.4920459 -0.0000785 0.0000000 -0.0229173 -1.1012366 5 S -1.6552620 0.0000000 0.0000000 0.0000000 -2.2473398 -0.6125817 0.0000000 -0.5854767 -1.5953921 6 S -1.6552620 0.0000000 0.0000000 0.0000000 -2.2473398 0.6125817 0.0000000 0.5854767 -1.5953921 7 S -1.4822008 0.0000000 0.0000000 0.0000000 -2.3482438 0.2703641 0.0000000 0.1282508 -2.2728844 8 S -1.4822008 0.0000000 0.0000000 0.0000000 -2.3482438 -0.2703641 0.0000000 -0.1282508 -2.2728844 9 S -2.0584481 0.0060211 -0.5451055 -0.0256661 -1.5535552 -0.0802297 -0.5831609 -0.1130754 -1.8415290 10 S -2.0584481 0.0060211 0.5451055 -0.0256661 -1.5535552 0.0802297 0.5831609 0.1130754 -1.8415290 11 S -2.0584481 -0.0060211 -0.5451055 0.0256661 -1.5535552 0.0802297 -0.5831609 0.1130754 -1.8415290 12 S -2.0584481 -0.0060211 0.5451055 0.0256661 -1.5535552 -0.0802297 0.5831609 -0.1130754 -1.8415290 13 S -1.7289892 0.0000000 0.0000000 0.0000000 -1.5749331 0.3154396 0.0000000 0.2107338 -1.7451979 14 S -1.7289892 0.0000000 0.0000000 0.0000000 -1.5749331 -0.3154396 0.0000000 -0.2107338 -1.7451979 15 Cu 0.7358455 0.0000000 0.0000000 0.0000000 0.8320695 -0.3328141 0.0000000 -0.3174303 0.9955561 16 Cu 0.7358455 0.0000000 0.0000000 0.0000000 0.8320695 0.3328141 0.0000000 0.3174303 0.9955561 17 Cu 0.8470382 0.0000000 0.0000000 0.0000000 1.1121852 0.0192939 0.0000000 0.0503499 0.7943242 18 Cu 0.8470382 0.0000000 0.0000000 0.0000000 1.1121852 -0.0192939 0.0000000 -0.0503499 0.7943242 19 Cu 0.9010310 0.1838423 0.0618328 -0.0205077 0.9753702 -0.0908614 0.0306535 0.0684294 0.9754937 20 Cu 0.9010310 0.1838423 -0.0618328 -0.0205077 0.9753702 0.0908614 -0.0306535 -0.0684294 0.9754937 21 Cu 0.9010310 -0.1838423 0.0618328 0.0205077 0.9753702 0.0908614 0.0306535 -0.0684294 0.9754937 22 Cu 0.9010310 -0.1838423 -0.0618328 0.0205077 0.9753702 -0.0908614 -0.0306535 0.0684294 0.9754937 23 Cu 1.0842163 0.1049679 -0.0438885 -0.0001888 1.0740623 -0.1085139 0.0019025 -0.1377484 1.0647434 24 Cu 1.0842163 0.1049679 0.0438885 -0.0001888 1.0740623 0.1085139 -0.0019025 0.1377484 1.0647434 25 Cu 1.0842163 -0.1049679 -0.0438885 0.0001888 1.0740623 0.1085139 0.0019025 0.1377484 1.0647434 26 Cu 1.0842163 -0.1049679 0.0438885 0.0001888 1.0740623 -0.1085139 -0.0019025 -0.1377484 1.0647434 27 Cu 1.0996645 0.1980328 -0.0613771 0.0567079 0.8490987 0.1051917 -0.1113630 -0.0323875 0.7919723 28 Cu 1.0996645 0.1980328 0.0613771 0.0567079 0.8490987 -0.1051917 0.1113630 0.0323875 0.7919723 29 Cu 1.0996645 -0.1980328 -0.0613771 -0.0567079 0.8490987 -0.1051917 -0.1113630 0.0323875 0.7919723 30 Cu 1.0996645 -0.1980328 0.0613771 -0.0567079 0.8490987 0.1051917 0.1113630 -0.0323875 0.7919723 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xyx) -0.00000002 (xyx) -0.00000002 (xxy) Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) --------------------------- 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 7 5 ] 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: 0.55, Number of G-points: 311, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 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 0.679 ( 0.000 0.000 -0.000) 0.000 1.319 ( 0.000 0.000 -0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 -0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 -0.000) 0.000 2.347 ( 0.000 0.000 -0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 -0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 -0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 -0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 -0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 -0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 -0.000) 0.000 3.788 ( 0.000 0.000 -0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 -0.000) 0.000 4.578 ( 0.000 0.000 -0.000) 0.000 4.681 ( 0.000 0.000 -0.000) 0.000 4.839 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 6.236 ( 0.000 0.000 0.000) 0.000 6.430 ( 0.000 0.000 -0.000) 0.000 6.656 ( 0.000 0.000 0.000) 0.000 6.789 ( 0.000 0.000 0.000) 0.000 7.065 ( 0.000 0.000 -0.000) 0.000 7.479 ( 0.000 0.000 0.000) 0.000 7.721 ( 0.000 0.000 0.000) 0.000 7.787 ( 0.000 0.000 0.000) 0.000 7.898 ( 0.000 0.000 0.000) 0.000 7.935 ( 0.000 0.000 0.000) 0.000 7.975 ( 0.000 0.000 0.000) 0.000 8.046 ( 0.000 0.000 0.000) 0.000 8.183 ( 0.000 0.000 -0.000) 0.000 8.272 ( 0.000 0.000 -0.000) 0.000 8.539 ( 0.000 0.000 -0.000) 0.000 8.560 ( 0.000 0.000 -0.000) 0.000 8.786 ( 0.000 0.000 0.000) 0.000 8.820 ( 0.000 0.000 0.000) 0.000 9.202 ( 0.000 0.000 0.000) 0.000 9.316 ( 0.000 0.000 0.000) 0.000 9.433 ( 0.000 0.000 0.000) 0.000 9.466 ( 0.000 0.000 0.000) 0.000 9.527 ( 0.000 0.000 0.000) 0.000 9.554 ( 0.000 0.000 0.000) 0.000 9.810 ( 0.000 0.000 -0.000) 0.000 9.897 ( 0.000 0.000 -0.000) 0.000 10.109 ( 0.000 0.000 -0.000) 0.000 10.118 ( 0.000 0.000 0.000) 0.000 12.111 ( 0.000 0.000 -0.000) 0.000 13.127 ( 0.000 0.000 0.000) 0.000 15.447 ( 0.000 0.000 0.000) 0.000 15.795 ( 0.000 0.000 0.000) 0.000 16.505 ( 0.000 0.000 -0.000) 0.000 16.633 ( 0.000 0.000 0.000) 0.000 16.792 ( 0.000 0.000 0.000) 0.000 17.318 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 20.719 0.000 0.000) 20.719 0.533 ( 24.258 0.000 0.000) 24.258 0.778 ( 9.423 0.000 0.000) 9.423 1.037 ( 35.309 0.000 0.000) 35.309 1.336 ( 0.820 0.000 0.000) 0.820 1.482 ( -1.035 0.000 0.000) 1.035 1.537 ( 1.313 0.000 0.000) 1.313 1.584 ( -0.040 0.000 0.000) 0.040 1.626 ( 2.603 0.000 0.000) 2.603 1.774 ( 0.939 0.000 0.000) 0.939 1.775 ( -0.374 0.000 0.000) 0.374 1.899 ( -1.031 0.000 0.000) 1.031 2.009 ( -3.789 0.000 0.000) 3.789 2.032 ( 0.145 0.000 0.000) 0.145 2.098 ( -1.754 0.000 0.000) 1.754 2.252 ( -1.644 0.000 0.000) 1.644 2.258 ( -1.103 0.000 0.000) 1.103 2.336 ( 0.165 0.000 0.000) 0.165 2.353 ( -0.914 0.000 0.000) 0.914 2.381 ( 0.168 0.000 0.000) 0.168 2.395 ( 0.712 0.000 0.000) 0.712 2.485 ( -2.204 0.000 0.000) 2.204 2.485 ( -1.598 0.000 0.000) 1.598 2.520 ( -1.611 0.000 0.000) 1.611 2.572 ( 4.251 0.000 0.000) 4.251 2.626 ( -0.259 0.000 0.000) 0.259 2.653 ( 2.085 0.000 0.000) 2.085 2.679 ( -6.532 0.000 0.000) 6.532 2.720 ( -4.395 0.000 0.000) 4.395 2.932 ( -3.497 0.000 0.000) 3.497 2.979 ( 5.678 0.000 0.000) 5.678 3.060 ( -2.830 0.000 0.000) 2.830 3.112 ( -1.281 0.000 0.000) 1.281 3.232 ( 4.303 0.000 0.000) 4.303 3.417 ( -1.031 0.000 0.000) 1.031 3.464 ( 4.133 0.000 0.000) 4.133 3.537 ( 0.530 0.000 0.000) 0.530 3.630 ( 4.120 0.000 0.000) 4.120 3.658 ( -1.137 0.000 0.000) 1.137 3.777 ( 3.409 0.000 0.000) 3.409 3.797 ( 0.782 0.000 0.000) 0.782 3.843 ( 1.677 0.000 0.000) 1.677 3.955 ( 2.328 0.000 0.000) 2.328 3.998 ( 3.258 0.000 0.000) 3.258 4.413 ( 0.986 0.000 0.000) 0.986 4.471 ( 1.193 0.000 0.000) 1.193 4.607 ( 2.091 0.000 0.000) 2.091 4.679 ( -0.039 0.000 0.000) 0.039 4.929 ( -1.416 0.000 0.000) 1.416 5.084 ( 2.653 0.000 0.000) 2.653 5.088 ( 8.536 0.000 0.000) 8.536 5.205 ( 8.864 0.000 0.000) 8.864 5.516 ( -0.012 0.000 0.000) 0.012 5.924 ( -3.224 0.000 0.000) 3.224 6.282 ( 4.375 0.000 0.000) 4.375 6.410 ( -1.263 0.000 0.000) 1.263 6.758 ( -2.803 0.000 0.000) 2.803 6.771 ( 7.441 0.000 0.000) 7.441 7.071 ( -1.953 0.000 0.000) 1.953 7.437 ( -2.659 0.000 0.000) 2.659 7.680 ( -5.066 0.000 0.000) 5.066 7.799 ( 1.593 0.000 0.000) 1.593 7.918 ( -1.474 0.000 0.000) 1.474 7.933 ( -0.857 0.000 0.000) 0.857 7.980 ( 2.584 0.000 0.000) 2.584 8.013 ( -2.825 0.000 0.000) 2.825 8.180 ( 0.094 0.000 0.000) 0.094 8.370 ( -2.495 0.000 0.000) 2.495 8.549 ( -1.270 0.000 0.000) 1.270 8.560 ( 1.593 0.000 0.000) 1.593 8.763 ( -2.164 0.000 0.000) 2.164 8.809 ( -0.904 0.000 0.000) 0.904 9.149 ( -4.119 0.000 0.000) 4.119 9.275 ( -3.266 0.000 0.000) 3.266 9.469 ( -0.009 0.000 0.000) 0.009 9.478 ( 0.727 0.000 0.000) 0.727 9.538 ( 1.288 0.000 0.000) 1.288 9.563 ( 0.654 0.000 0.000) 0.654 9.899 ( 0.101 0.000 0.000) 0.101 9.904 ( -0.566 0.000 0.000) 0.566 10.125 ( 0.677 0.000 0.000) 0.677 10.126 ( 1.436 0.000 0.000) 1.436 12.120 ( 1.022 0.000 0.000) 1.022 13.035 ( -8.507 0.000 0.000) 8.507 15.446 ( -0.030 0.000 0.000) 0.030 15.752 ( -3.866 0.000 0.000) 3.866 16.525 ( 1.615 0.000 0.000) 1.615 16.616 ( -1.493 0.000 0.000) 1.493 17.071 ( 4.059 0.000 0.000) 4.059 17.312 ( -0.387 0.000 0.000) 0.387 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 16.531 0.000 0.000) 16.531 0.856 ( 5.962 0.000 0.000) 5.962 1.040 ( 19.683 0.000 0.000) 19.683 1.303 ( -4.134 0.000 0.000) 4.134 1.463 ( 3.354 0.000 0.000) 3.354 1.491 ( 1.582 0.000 0.000) 1.582 1.529 ( -3.678 0.000 0.000) 3.678 1.664 ( -2.126 0.000 0.000) 2.126 1.704 ( 4.633 0.000 0.000) 4.633 1.726 ( -1.437 0.000 0.000) 1.437 1.809 ( 4.801 0.000 0.000) 4.801 1.918 ( -4.446 0.000 0.000) 4.446 1.955 ( 5.843 0.000 0.000) 5.843 2.024 ( 2.614 0.000 0.000) 2.614 2.109 ( 3.570 0.000 0.000) 3.570 2.222 ( -2.870 0.000 0.000) 2.870 2.255 ( 0.296 0.000 0.000) 0.296 2.326 ( -1.102 0.000 0.000) 1.102 2.338 ( -4.926 0.000 0.000) 4.926 2.350 ( 1.145 0.000 0.000) 1.145 2.414 ( -1.666 0.000 0.000) 1.666 2.443 ( -0.505 0.000 0.000) 0.505 2.467 ( -2.053 0.000 0.000) 2.053 2.484 ( 6.490 0.000 0.000) 6.490 2.561 ( -2.729 0.000 0.000) 2.729 2.587 ( -2.092 0.000 0.000) 2.092 2.628 ( -3.488 0.000 0.000) 3.488 2.683 ( 4.485 0.000 0.000) 4.485 2.726 ( 2.496 0.000 0.000) 2.496 2.892 ( -1.780 0.000 0.000) 1.780 2.998 ( -2.194 0.000 0.000) 2.194 3.090 ( 4.320 0.000 0.000) 4.320 3.097 ( -0.168 0.000 0.000) 0.168 3.288 ( 0.479 0.000 0.000) 0.479 3.398 ( -0.705 0.000 0.000) 0.705 3.467 ( -2.242 0.000 0.000) 2.242 3.585 ( 2.664 0.000 0.000) 2.664 3.645 ( -0.407 0.000 0.000) 0.407 3.705 ( 3.003 0.000 0.000) 3.003 3.810 ( -0.101 0.000 0.000) 0.101 3.855 ( 4.088 0.000 0.000) 4.088 3.870 ( 2.603 0.000 0.000) 2.603 4.023 ( 3.350 0.000 0.000) 3.350 4.097 ( 3.650 0.000 0.000) 3.650 4.423 ( 0.724 0.000 0.000) 0.724 4.504 ( 1.664 0.000 0.000) 1.664 4.642 ( 0.990 0.000 0.000) 0.990 4.681 ( 0.061 0.000 0.000) 0.061 4.923 ( 1.390 0.000 0.000) 1.390 5.158 ( 3.614 0.000 0.000) 3.614 5.322 ( 0.119 0.000 0.000) 0.119 5.325 ( 12.858 0.000 0.000) 12.858 5.624 ( 11.284 0.000 0.000) 11.284 5.828 ( -5.220 0.000 0.000) 5.220 6.405 ( 1.063 0.000 0.000) 1.063 6.414 ( 8.148 0.000 0.000) 8.148 6.681 ( -4.473 0.000 0.000) 4.473 6.946 ( -0.165 0.000 0.000) 0.165 7.015 ( 5.852 0.000 0.000) 5.852 7.419 ( 1.094 0.000 0.000) 1.094 7.542 ( -7.018 0.000 0.000) 7.018 7.793 ( -2.506 0.000 0.000) 2.506 7.837 ( -7.367 0.000 0.000) 7.367 7.867 ( -4.628 0.000 0.000) 4.628 7.996 ( 1.907 0.000 0.000) 1.907 8.051 ( 2.772 0.000 0.000) 2.772 8.208 ( 2.999 0.000 0.000) 2.999 8.325 ( -1.015 0.000 0.000) 1.015 8.501 ( -3.339 0.000 0.000) 3.339 8.572 ( -1.683 0.000 0.000) 1.683 8.713 ( -1.619 0.000 0.000) 1.619 8.788 ( -1.143 0.000 0.000) 1.143 9.076 ( -2.154 0.000 0.000) 2.154 9.198 ( -3.964 0.000 0.000) 3.964 9.464 ( -0.320 0.000 0.000) 0.320 9.477 ( -0.491 0.000 0.000) 0.491 9.571 ( 1.389 0.000 0.000) 1.389 9.575 ( 0.520 0.000 0.000) 0.520 9.892 ( -0.424 0.000 0.000) 0.424 9.899 ( -0.109 0.000 0.000) 0.109 10.144 ( 1.066 0.000 0.000) 1.066 10.157 ( 1.298 0.000 0.000) 1.298 12.167 ( 3.832 0.000 0.000) 3.832 12.801 ( -13.282 0.000 0.000) 13.282 15.451 ( 0.650 0.000 0.000) 0.650 15.652 ( -5.239 0.000 0.000) 5.239 16.553 ( 0.765 0.000 0.000) 0.765 16.582 ( -1.513 0.000 0.000) 1.513 17.171 ( 5.024 0.000 0.000) 5.024 17.308 ( -0.070 0.000 0.000) 0.070 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 4.995 0.000 0.000) 4.995 1.045 ( 0.033 0.000 0.000) 0.033 1.266 ( 4.697 0.000 0.000) 4.697 1.377 ( 3.830 0.000 0.000) 3.830 1.447 ( 4.248 0.000 0.000) 4.248 1.487 ( 0.509 0.000 0.000) 0.509 1.504 ( -0.968 0.000 0.000) 0.968 1.586 ( -2.333 0.000 0.000) 2.333 1.702 ( -1.535 0.000 0.000) 1.535 1.743 ( -2.462 0.000 0.000) 2.462 1.800 ( -3.404 0.000 0.000) 3.404 1.810 ( -1.403 0.000 0.000) 1.403 2.083 ( 1.654 0.000 0.000) 1.654 2.105 ( 7.094 0.000 0.000) 7.094 2.131 ( -3.761 0.000 0.000) 3.761 2.192 ( 0.162 0.000 0.000) 0.162 2.260 ( 0.846 0.000 0.000) 0.846 2.282 ( -1.135 0.000 0.000) 1.135 2.335 ( 1.784 0.000 0.000) 1.784 2.361 ( -0.453 0.000 0.000) 0.453 2.416 ( -0.904 0.000 0.000) 0.904 2.419 ( 0.340 0.000 0.000) 0.340 2.442 ( 0.734 0.000 0.000) 0.734 2.505 ( -3.996 0.000 0.000) 3.996 2.519 ( -1.022 0.000 0.000) 1.022 2.535 ( -2.256 0.000 0.000) 2.256 2.725 ( 7.672 0.000 0.000) 7.672 2.759 ( 2.273 0.000 0.000) 2.273 2.761 ( 0.979 0.000 0.000) 0.979 2.836 ( -3.626 0.000 0.000) 3.626 3.017 ( 4.731 0.000 0.000) 4.731 3.092 ( -1.065 0.000 0.000) 1.065 3.159 ( 2.908 0.000 0.000) 2.908 3.245 ( -4.439 0.000 0.000) 4.439 3.392 ( 0.226 0.000 0.000) 0.226 3.415 ( -2.124 0.000 0.000) 2.124 3.620 ( 0.959 0.000 0.000) 0.959 3.635 ( -0.559 0.000 0.000) 0.559 3.759 ( 2.168 0.000 0.000) 2.168 3.794 ( -1.232 0.000 0.000) 1.232 3.944 ( 3.938 0.000 0.000) 3.938 3.949 ( 3.616 0.000 0.000) 3.616 4.059 ( 0.090 0.000 0.000) 0.090 4.092 ( -3.136 0.000 0.000) 3.136 4.473 ( 3.531 0.000 0.000) 3.531 4.523 ( -0.509 0.000 0.000) 0.509 4.651 ( 0.445 0.000 0.000) 0.445 4.671 ( -1.077 0.000 0.000) 1.077 5.002 ( 6.063 0.000 0.000) 6.063 5.140 ( -5.778 0.000 0.000) 5.778 5.366 ( 5.784 0.000 0.000) 5.784 5.476 ( -1.552 0.000 0.000) 1.552 5.799 ( 3.844 0.000 0.000) 3.844 5.822 ( 4.683 0.000 0.000) 4.683 6.458 ( 4.118 0.000 0.000) 4.118 6.568 ( -4.989 0.000 0.000) 4.989 6.608 ( 8.635 0.000 0.000) 8.635 6.798 ( -8.745 0.000 0.000) 8.745 7.270 ( 12.262 0.000 0.000) 12.262 7.425 ( -4.307 0.000 0.000) 4.307 7.468 ( 3.917 0.000 0.000) 3.917 7.636 ( -10.928 0.000 0.000) 10.928 7.740 ( -1.549 0.000 0.000) 1.549 7.767 ( -4.016 0.000 0.000) 4.016 8.039 ( 1.847 0.000 0.000) 1.847 8.070 ( -0.794 0.000 0.000) 0.794 8.299 ( 5.142 0.000 0.000) 5.142 8.352 ( 2.886 0.000 0.000) 2.886 8.421 ( -3.526 0.000 0.000) 3.526 8.480 ( -5.846 0.000 0.000) 5.846 8.721 ( 1.691 0.000 0.000) 1.691 8.759 ( -1.698 0.000 0.000) 1.698 9.068 ( 1.260 0.000 0.000) 1.260 9.119 ( -3.400 0.000 0.000) 3.400 9.460 ( 0.033 0.000 0.000) 0.033 9.466 ( -0.472 0.000 0.000) 0.472 9.584 ( 0.322 0.000 0.000) 0.322 9.587 ( 0.188 0.000 0.000) 0.188 9.889 ( 0.124 0.000 0.000) 0.124 9.894 ( -0.308 0.000 0.000) 0.308 10.165 ( 0.817 0.000 0.000) 0.817 10.172 ( 0.155 0.000 0.000) 0.155 12.294 ( 8.611 0.000 0.000) 8.611 12.521 ( -12.877 0.000 0.000) 12.877 15.481 ( 2.327 0.000 0.000) 2.327 15.550 ( -4.327 0.000 0.000) 4.327 16.558 ( -0.090 0.000 0.000) 0.090 16.560 ( -0.521 0.000 0.000) 0.521 17.260 ( 3.225 0.000 0.000) 3.225 17.301 ( -0.867 0.000 0.000) 0.867 ======================= Grid point 7 (5/48) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 19.151 0.000) 19.151 0.546 ( 0.000 24.966 0.000) 24.966 0.709 ( 0.000 2.882 0.000) 2.882 1.001 ( 0.000 40.460 0.000) 40.460 1.316 ( 0.000 -0.116 0.000) 0.116 1.527 ( 0.000 -0.133 0.000) 0.133 1.541 ( 0.000 -2.482 0.000) 2.482 1.594 ( 0.000 2.602 0.000) 2.602 1.618 ( 0.000 1.024 0.000) 1.024 1.753 ( 0.000 -0.218 0.000) 0.218 1.776 ( 0.000 0.175 0.000) 0.175 1.990 ( 0.000 0.098 0.000) 0.098 2.052 ( 0.000 6.250 0.000) 6.250 2.055 ( 0.000 0.518 0.000) 0.518 2.110 ( 0.000 -0.178 0.000) 0.178 2.217 ( 0.000 -5.909 0.000) 5.909 2.256 ( 0.000 -2.977 0.000) 2.977 2.262 ( 0.000 -2.779 0.000) 2.779 2.339 ( 0.000 -1.437 0.000) 1.437 2.377 ( 0.000 -5.989 0.000) 5.989 2.378 ( 0.000 -1.845 0.000) 1.845 2.411 ( 0.000 0.572 0.000) 0.572 2.495 ( 0.000 -1.400 0.000) 1.400 2.524 ( 0.000 3.262 0.000) 3.262 2.591 ( 0.000 2.754 0.000) 2.754 2.660 ( 0.000 -0.025 0.000) 0.025 2.704 ( 0.000 4.989 0.000) 4.989 2.759 ( 0.000 1.249 0.000) 1.249 2.812 ( 0.000 -0.330 0.000) 0.330 2.899 ( 0.000 1.594 0.000) 1.594 2.980 ( 0.000 -3.211 0.000) 3.211 3.068 ( 0.000 -0.889 0.000) 0.889 3.103 ( 0.000 -3.574 0.000) 3.574 3.237 ( 0.000 4.855 0.000) 4.855 3.383 ( 0.000 1.531 0.000) 1.531 3.446 ( 0.000 1.048 0.000) 1.048 3.548 ( 0.000 -1.956 0.000) 1.956 3.579 ( 0.000 0.996 0.000) 0.996 3.721 ( 0.000 2.218 0.000) 2.218 3.729 ( 0.000 0.724 0.000) 0.724 3.810 ( 0.000 1.972 0.000) 1.972 3.838 ( 0.000 -1.441 0.000) 1.441 3.945 ( 0.000 2.037 0.000) 2.037 4.087 ( 0.000 6.474 0.000) 6.474 4.347 ( 0.000 -4.222 0.000) 4.222 4.482 ( 0.000 2.356 0.000) 2.356 4.567 ( 0.000 -1.289 0.000) 1.289 4.686 ( 0.000 0.608 0.000) 0.608 4.841 ( 0.000 0.404 0.000) 0.404 4.956 ( 0.000 -1.252 0.000) 1.252 5.081 ( 0.000 -1.639 0.000) 1.639 5.162 ( 0.000 4.154 0.000) 4.154 5.670 ( 0.000 4.604 0.000) 4.604 5.998 ( 0.000 2.029 0.000) 2.029 6.301 ( 0.000 5.785 0.000) 5.785 6.449 ( 0.000 3.283 0.000) 3.283 6.692 ( 0.000 3.189 0.000) 3.189 6.801 ( 0.000 -0.099 0.000) 0.099 7.050 ( 0.000 -1.383 0.000) 1.383 7.453 ( 0.000 -1.237 0.000) 1.237 7.623 ( 0.000 -7.026 0.000) 7.026 7.837 ( 0.000 -6.862 0.000) 6.862 7.948 ( 0.000 2.397 0.000) 2.397 7.993 ( 0.000 2.947 0.000) 2.947 8.064 ( 0.000 1.722 0.000) 1.722 8.123 ( 0.000 4.812 0.000) 4.812 8.191 ( 0.000 0.213 0.000) 0.213 8.298 ( 0.000 2.899 0.000) 2.899 8.540 ( 0.000 -1.517 0.000) 1.517 8.592 ( 0.000 1.257 0.000) 1.257 8.766 ( 0.000 -1.741 0.000) 1.741 8.813 ( 0.000 -0.866 0.000) 0.866 9.185 ( 0.000 -1.464 0.000) 1.464 9.305 ( 0.000 -0.821 0.000) 0.821 9.421 ( 0.000 -1.143 0.000) 1.143 9.464 ( 0.000 -0.909 0.000) 0.909 9.534 ( 0.000 0.440 0.000) 0.440 9.584 ( 0.000 0.201 0.000) 0.201 9.814 ( 0.000 0.365 0.000) 0.365 9.899 ( 0.000 0.139 0.000) 0.139 10.095 ( 0.000 -0.882 0.000) 0.882 10.123 ( 0.000 0.133 0.000) 0.133 12.116 ( 0.000 0.541 0.000) 0.541 13.032 ( 0.000 -8.576 0.000) 8.576 15.465 ( 0.000 1.462 0.000) 1.462 16.114 ( 0.000 4.578 0.000) 4.578 16.517 ( 0.000 1.156 0.000) 1.156 16.620 ( 0.000 -1.155 0.000) 1.155 16.776 ( 0.000 -1.453 0.000) 1.453 17.334 ( 0.000 -1.840 0.000) 1.840 ======================= Grid point 8 (6/48) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 11.653 11.285 0.000) 16.222 0.726 ( 12.985 13.840 0.000) 18.978 0.844 ( 9.674 6.345 0.000) 11.570 1.234 ( 15.305 11.986 0.000) 19.440 1.362 ( 4.018 4.033 0.000) 5.693 1.508 ( -2.602 -0.296 0.000) 2.618 1.532 ( 0.383 -0.824 0.000) 0.909 1.598 ( 4.409 4.178 0.000) 6.075 1.664 ( 3.607 4.426 0.000) 5.710 1.744 ( -0.257 -0.711 0.000) 0.756 1.805 ( 2.024 0.721 0.000) 2.149 1.962 ( -3.303 3.910 0.000) 5.118 1.999 ( -3.058 -0.670 0.000) 3.130 2.054 ( -1.365 2.453 0.000) 2.807 2.101 ( -0.230 1.016 0.000) 1.042 2.187 ( 0.193 -4.897 0.000) 4.901 2.266 ( -0.488 -1.493 0.000) 1.571 2.274 ( -0.614 -1.278 0.000) 1.418 2.297 ( -0.751 -3.111 0.000) 3.201 2.365 ( -1.094 -5.659 0.000) 5.763 2.407 ( 1.214 -1.193 0.000) 1.702 2.442 ( 1.605 0.291 0.000) 1.631 2.491 ( -0.214 -1.706 0.000) 1.719 2.509 ( -1.396 3.016 0.000) 3.324 2.613 ( 0.576 1.693 0.000) 1.789 2.622 ( -3.589 -0.463 0.000) 3.619 2.679 ( -1.328 3.310 0.000) 3.566 2.746 ( -0.382 4.146 0.000) 4.163 2.776 ( -3.074 3.481 0.000) 4.644 2.898 ( -3.339 -2.567 0.000) 4.211 2.980 ( 5.469 0.274 0.000) 5.475 3.021 ( -2.099 -2.150 0.000) 3.004 3.107 ( -0.791 -1.739 0.000) 1.911 3.253 ( 2.461 2.263 0.000) 3.343 3.431 ( -0.840 1.246 0.000) 1.503 3.474 ( 2.996 0.430 0.000) 3.026 3.538 ( 0.656 -0.862 0.000) 1.083 3.634 ( 3.578 0.135 0.000) 3.580 3.684 ( -1.580 1.766 0.000) 2.370 3.775 ( 1.448 -0.657 0.000) 1.590 3.830 ( 2.145 2.894 0.000) 3.602 3.839 ( 1.205 -0.143 0.000) 1.213 3.959 ( 2.195 1.659 0.000) 2.752 4.086 ( 1.050 6.044 0.000) 6.134 4.381 ( 2.233 -2.494 0.000) 3.347 4.502 ( 1.917 2.395 0.000) 3.068 4.595 ( 2.226 -1.031 0.000) 2.453 4.677 ( -0.623 0.008 0.000) 0.623 4.900 ( 1.633 -0.730 0.000) 1.789 4.990 ( 5.026 -2.874 0.000) 5.790 5.161 ( 6.774 -0.424 0.000) 6.788 5.236 ( 7.551 3.997 0.000) 8.543 5.597 ( -4.013 5.418 0.000) 6.742 5.951 ( -4.141 1.327 0.000) 4.349 6.349 ( 4.154 5.652 0.000) 7.015 6.445 ( 0.470 4.617 0.000) 4.641 6.750 ( -1.026 -0.911 0.000) 1.373 6.802 ( 5.868 3.344 0.000) 6.754 7.075 ( 1.165 0.066 0.000) 1.167 7.400 ( -3.448 -1.108 0.000) 3.622 7.653 ( 1.355 -6.450 0.000) 6.591 7.746 ( -6.201 -2.861 0.000) 6.830 7.945 ( -1.518 1.800 0.000) 2.355 7.963 ( -3.948 3.198 0.000) 5.081 7.994 ( -1.775 0.300 0.000) 1.800 8.084 ( 0.097 4.376 0.000) 4.377 8.221 ( 0.515 3.486 0.000) 3.524 8.329 ( -0.237 -1.602 0.000) 1.619 8.529 ( -0.820 -1.114 0.000) 1.383 8.607 ( 0.723 2.325 0.000) 2.434 8.747 ( -1.640 -1.414 0.000) 2.165 8.789 ( -1.655 -1.655 0.000) 2.341 9.139 ( -3.550 -0.811 0.000) 3.642 9.268 ( -2.899 -0.440 0.000) 2.932 9.440 ( 0.769 -1.921 0.000) 2.069 9.464 ( -0.100 -1.120 0.000) 1.125 9.546 ( 1.209 0.482 0.000) 1.302 9.577 ( 0.046 0.723 0.000) 0.725 9.860 ( 1.769 -1.837 0.000) 2.550 9.902 ( 0.147 0.034 0.000) 0.151 10.106 ( 1.043 -0.976 0.000) 1.428 10.135 ( 1.048 0.181 0.000) 1.063 12.120 ( 0.592 0.156 0.000) 0.612 12.946 ( -7.956 -8.037 0.000) 11.309 15.460 ( -0.252 1.275 0.000) 1.300 15.899 ( -10.996 8.621 0.000) 13.972 16.544 ( 1.397 1.548 0.000) 2.086 16.597 ( -1.483 -1.445 0.000) 2.071 16.970 ( 10.071 -5.306 0.000) 11.383 17.319 ( -0.744 -0.532 0.000) 0.915 ======================= Grid point 9 (7/48) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 6.842 0.586 0.000) 6.867 0.970 ( 9.324 8.534 0.000) 12.640 1.118 ( 15.935 6.034 0.000) 17.039 1.300 ( -3.606 0.205 0.000) 3.611 1.442 ( 2.316 -1.739 0.000) 2.896 1.478 ( -1.271 -0.710 0.000) 1.456 1.534 ( -0.902 0.015 0.000) 0.902 1.678 ( 0.153 0.807 0.000) 0.822 1.712 ( 0.934 0.001 0.000) 0.934 1.776 ( -4.205 2.046 0.000) 4.676 1.839 ( 1.915 4.652 0.000) 5.030 1.936 ( -1.176 0.414 0.000) 1.247 1.965 ( 1.237 1.202 0.000) 1.725 2.030 ( 3.843 0.615 0.000) 3.892 2.147 ( 4.269 3.242 0.000) 5.361 2.188 ( -2.218 -2.847 0.000) 3.609 2.246 ( 1.743 -0.959 0.000) 1.990 2.283 ( -0.969 -2.572 0.000) 2.749 2.303 ( 1.116 -2.226 0.000) 2.490 2.311 ( -3.276 -2.315 0.000) 4.012 2.398 ( -2.339 -1.848 0.000) 2.980 2.441 ( -1.838 -1.041 0.000) 2.112 2.483 ( 0.135 1.812 0.000) 1.817 2.511 ( 1.537 0.080 0.000) 1.539 2.552 ( -0.404 -0.318 0.000) 0.514 2.627 ( 1.211 5.650 0.000) 5.778 2.670 ( -1.664 2.624 0.000) 3.107 2.716 ( 1.973 2.879 0.000) 3.490 2.779 ( 1.282 3.429 0.000) 3.661 2.869 ( -1.582 -1.643 0.000) 2.281 2.989 ( -0.086 -0.086 0.000) 0.122 3.067 ( 1.751 -1.414 0.000) 2.251 3.107 ( 2.095 -0.308 0.000) 2.117 3.302 ( 1.065 1.316 0.000) 1.692 3.413 ( -0.856 1.277 0.000) 1.537 3.464 ( -2.229 -0.649 0.000) 2.322 3.579 ( 1.810 -0.377 0.000) 1.849 3.645 ( -1.256 0.075 0.000) 1.258 3.708 ( 2.421 -0.198 0.000) 2.429 3.782 ( -0.299 -2.252 0.000) 2.272 3.868 ( 2.781 0.189 0.000) 2.787 3.911 ( 4.255 4.465 0.000) 6.167 4.024 ( 2.893 0.335 0.000) 2.912 4.131 ( 2.105 2.711 0.000) 3.432 4.416 ( 1.595 -0.084 0.000) 1.597 4.542 ( 1.375 2.888 0.000) 3.199 4.637 ( 1.360 -0.365 0.000) 1.408 4.673 ( 0.322 -0.757 0.000) 0.822 4.918 ( 1.788 -0.043 0.000) 1.788 5.122 ( 6.604 -3.066 0.000) 7.281 5.307 ( -0.210 -1.496 0.000) 1.511 5.373 ( 7.012 3.810 0.000) 7.980 5.631 ( 8.995 0.952 0.000) 9.046 5.865 ( -2.127 3.070 0.000) 3.735 6.420 ( 2.301 3.595 0.000) 4.269 6.528 ( 7.846 8.309 0.000) 11.427 6.681 ( -4.126 0.312 0.000) 4.138 6.986 ( 6.412 3.107 0.000) 7.125 7.067 ( 1.321 4.840 0.000) 5.017 7.370 ( 1.094 -3.414 0.000) 3.585 7.570 ( -7.166 1.669 0.000) 7.358 7.692 ( -0.766 -7.770 0.000) 7.807 7.851 ( -7.699 1.053 0.000) 7.771 7.868 ( -5.569 0.414 0.000) 5.585 7.989 ( 1.820 -0.621 0.000) 1.923 8.118 ( 1.604 4.059 0.000) 4.365 8.226 ( 0.544 1.629 0.000) 1.718 8.311 ( 0.200 -0.696 0.000) 0.725 8.499 ( -2.443 -0.186 0.000) 2.450 8.587 ( -3.633 0.887 0.000) 3.739 8.707 ( -0.861 -0.508 0.000) 0.999 8.768 ( -0.640 -1.788 0.000) 1.898 9.078 ( -1.707 0.185 0.000) 1.717 9.200 ( -3.533 0.270 0.000) 3.543 9.443 ( -0.227 -1.854 0.000) 1.868 9.457 ( -0.546 -1.475 0.000) 1.573 9.573 ( 0.964 0.122 0.000) 0.972 9.586 ( 0.720 0.700 0.000) 1.004 9.877 ( 0.287 -1.033 0.000) 1.073 9.899 ( -0.401 -0.114 0.000) 0.416 10.133 ( 1.387 -0.809 0.000) 1.606 10.159 ( 1.049 0.041 0.000) 1.050 12.154 ( 3.053 -1.014 0.000) 3.217 12.727 ( -12.387 -6.644 0.000) 14.056 15.462 ( 0.668 1.008 0.000) 1.209 15.713 ( -7.574 4.632 0.000) 8.878 16.560 ( 0.033 0.446 0.000) 0.447 16.565 ( -1.307 -1.245 0.000) 1.805 17.142 ( 6.866 -2.114 0.000) 7.184 17.313 ( 0.012 0.292 0.000) 0.292 ======================= Grid point 10 (8/48) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 4.936 -0.783 0.000) 4.998 1.048 ( -3.020 0.008 0.000) 3.020 1.285 ( 4.878 1.735 0.000) 5.177 1.377 ( 0.320 -0.230 0.000) 0.394 1.461 ( 3.122 -0.104 0.000) 3.124 1.490 ( 6.198 1.771 0.000) 6.447 1.498 ( -1.991 -0.261 0.000) 2.008 1.634 ( -2.493 3.075 0.000) 3.959 1.713 ( -1.829 1.355 0.000) 2.276 1.739 ( -2.113 0.021 0.000) 2.113 1.797 ( -1.159 0.683 0.000) 1.345 1.839 ( -4.366 1.311 0.000) 4.558 2.045 ( 3.886 -2.280 0.000) 4.506 2.103 ( -0.822 -2.036 0.000) 2.196 2.150 ( 2.140 1.893 0.000) 2.857 2.219 ( -1.626 1.968 0.000) 2.553 2.235 ( 1.173 -2.180 0.000) 2.476 2.265 ( -1.185 -1.739 0.000) 2.104 2.303 ( 1.948 -2.072 0.000) 2.843 2.317 ( 0.003 -2.551 0.000) 2.551 2.370 ( 0.303 -1.423 0.000) 1.455 2.426 ( -3.681 0.387 0.000) 3.702 2.456 ( 2.502 -0.390 0.000) 2.532 2.517 ( -2.327 -0.447 0.000) 2.369 2.559 ( 1.196 3.857 0.000) 4.038 2.591 ( -2.038 4.238 0.000) 4.703 2.719 ( 2.770 -0.070 0.000) 2.771 2.778 ( -1.256 1.073 0.000) 1.652 2.804 ( 2.382 2.576 0.000) 3.509 2.827 ( -0.818 -0.114 0.000) 0.826 3.050 ( 4.810 2.682 0.000) 5.507 3.087 ( 0.445 -0.964 0.000) 1.062 3.163 ( 3.738 0.607 0.000) 3.787 3.272 ( -4.329 2.659 0.000) 5.080 3.400 ( -0.250 0.746 0.000) 0.786 3.413 ( -1.843 -0.242 0.000) 1.859 3.603 ( 0.806 -1.080 0.000) 1.348 3.621 ( -0.989 -0.864 0.000) 1.313 3.747 ( 1.465 -1.086 0.000) 1.824 3.770 ( -0.798 -1.924 0.000) 2.083 3.945 ( 3.892 -0.325 0.000) 3.905 3.984 ( 1.449 2.135 0.000) 2.580 4.062 ( 1.795 1.313 0.000) 2.224 4.124 ( -2.759 2.397 0.000) 3.655 4.473 ( 3.723 0.273 0.000) 3.733 4.540 ( -1.944 1.407 0.000) 2.400 4.656 ( 0.887 0.344 0.000) 0.952 4.674 ( -0.528 0.334 0.000) 0.625 5.006 ( 6.597 0.168 0.000) 6.599 5.164 ( -7.358 1.671 0.000) 7.546 5.285 ( 6.516 -5.980 0.000) 8.844 5.419 ( -4.438 -4.755 0.000) 6.505 5.836 ( 8.722 4.270 0.000) 9.711 5.906 ( 2.340 5.771 0.000) 6.228 6.481 ( 4.019 3.211 0.000) 5.144 6.584 ( -5.255 2.002 0.000) 5.623 6.718 ( 9.503 8.918 0.000) 13.032 6.899 ( -7.760 8.228 0.000) 11.310 7.276 ( 10.875 0.802 0.000) 10.904 7.409 ( -1.194 -1.988 0.000) 2.318 7.472 ( 1.898 0.749 0.000) 2.041 7.642 ( -9.330 -1.685 0.000) 9.481 7.686 ( -1.216 -2.263 0.000) 2.569 7.745 ( -5.471 -1.427 0.000) 5.654 8.040 ( 2.696 -0.074 0.000) 2.697 8.098 ( -2.731 2.070 0.000) 3.427 8.289 ( 5.039 -1.163 0.000) 5.172 8.351 ( 2.165 -0.008 0.000) 2.165 8.429 ( -3.273 0.720 0.000) 3.351 8.477 ( -5.515 -0.307 0.000) 5.524 8.720 ( 1.420 -0.246 0.000) 1.441 8.749 ( -1.229 -0.967 0.000) 1.564 9.077 ( 1.455 0.784 0.000) 1.652 9.128 ( -3.209 0.815 0.000) 3.310 9.440 ( 0.022 -1.753 0.000) 1.753 9.445 ( -0.475 -1.633 0.000) 1.701 9.587 ( 0.569 0.257 0.000) 0.624 9.595 ( -0.042 0.562 0.000) 0.563 9.882 ( 0.291 -0.609 0.000) 0.675 9.890 ( -0.456 -0.403 0.000) 0.609 10.159 ( 1.014 -0.470 0.000) 1.117 10.171 ( -0.008 -0.201 0.000) 0.201 12.262 ( 7.600 -2.772 0.000) 8.090 12.467 ( -11.836 -4.776 0.000) 12.764 15.496 ( 2.700 1.249 0.000) 2.974 15.579 ( -5.299 2.292 0.000) 5.774 16.547 ( -0.254 -1.149 0.000) 1.177 16.553 ( -0.602 -0.484 0.000) 0.772 17.255 ( 3.979 -0.262 0.000) 3.988 17.306 ( -1.077 0.462 0.000) 1.172 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 0.000 5.869 0.000) 5.869 0.837 ( 0.000 9.713 0.000) 9.713 1.012 ( 0.000 18.526 0.000) 18.526 1.324 ( 0.000 1.227 0.000) 1.227 1.417 ( 0.000 1.899 0.000) 1.899 1.489 ( 0.000 -2.321 0.000) 2.321 1.532 ( 0.000 0.312 0.000) 0.312 1.636 ( 0.000 0.784 0.000) 0.784 1.738 ( 0.000 -1.089 0.000) 1.089 1.776 ( 0.000 2.091 0.000) 2.091 1.830 ( 0.000 7.537 0.000) 7.537 2.054 ( 0.000 -5.693 0.000) 5.693 2.063 ( 0.000 -0.037 0.000) 0.037 2.088 ( 0.000 12.227 0.000) 12.227 2.096 ( 0.000 -1.442 0.000) 1.442 2.183 ( 0.000 1.717 0.000) 1.717 2.196 ( 0.000 -1.732 0.000) 1.732 2.258 ( 0.000 -3.395 0.000) 3.395 2.273 ( 0.000 4.596 0.000) 4.596 2.310 ( 0.000 -0.719 0.000) 0.719 2.324 ( 0.000 -1.548 0.000) 1.548 2.407 ( 0.000 -0.881 0.000) 0.881 2.467 ( 0.000 -1.040 0.000) 1.040 2.594 ( 0.000 1.757 0.000) 1.757 2.643 ( 0.000 -1.059 0.000) 1.059 2.646 ( 0.000 2.329 0.000) 2.329 2.764 ( 0.000 -1.778 0.000) 1.778 2.772 ( 0.000 1.394 0.000) 1.394 2.814 ( 0.000 2.307 0.000) 2.307 2.940 ( 0.000 1.418 0.000) 1.418 2.947 ( 0.000 0.276 0.000) 0.276 3.028 ( 0.000 -2.403 0.000) 2.403 3.059 ( 0.000 -0.026 0.000) 0.026 3.332 ( 0.000 4.046 0.000) 4.046 3.428 ( 0.000 2.430 0.000) 2.430 3.466 ( 0.000 -0.161 0.000) 0.161 3.482 ( 0.000 -4.135 0.000) 4.135 3.593 ( 0.000 0.243 0.000) 0.243 3.740 ( 0.000 -0.408 0.000) 0.408 3.758 ( 0.000 2.157 0.000) 2.157 3.806 ( 0.000 -1.298 0.000) 1.298 3.861 ( 0.000 2.533 0.000) 2.533 4.022 ( 0.000 4.198 0.000) 4.198 4.231 ( 0.000 6.231 0.000) 6.231 4.234 ( 0.000 -6.007 0.000) 6.007 4.520 ( 0.000 -2.900 0.000) 2.900 4.566 ( 0.000 5.201 0.000) 5.201 4.714 ( 0.000 2.099 0.000) 2.099 4.862 ( 0.000 1.625 0.000) 1.625 4.943 ( 0.000 0.713 0.000) 0.713 5.035 ( 0.000 -2.604 0.000) 2.604 5.280 ( 0.000 6.789 0.000) 6.789 5.733 ( 0.000 -0.830 0.000) 0.830 5.978 ( 0.000 -3.411 0.000) 3.411 6.456 ( 0.000 8.042 0.000) 8.042 6.610 ( 0.000 10.670 0.000) 10.670 6.782 ( 0.000 5.155 0.000) 5.155 6.808 ( 0.000 1.708 0.000) 1.708 7.012 ( 0.000 -1.999 0.000) 1.999 7.463 ( 0.000 -7.825 0.000) 7.825 7.468 ( 0.000 2.643 0.000) 2.643 7.689 ( 0.000 -6.728 0.000) 6.728 7.975 ( 0.000 0.498 0.000) 0.498 8.046 ( 0.000 1.586 0.000) 1.586 8.108 ( 0.000 2.099 0.000) 2.099 8.182 ( 0.000 -0.857 0.000) 0.857 8.204 ( 0.000 2.670 0.000) 2.670 8.387 ( 0.000 4.651 0.000) 4.651 8.501 ( 0.000 -2.041 0.000) 2.041 8.613 ( 0.000 0.176 0.000) 0.176 8.737 ( 0.000 -0.475 0.000) 0.475 8.787 ( 0.000 -1.194 0.000) 1.194 9.150 ( 0.000 -1.607 0.000) 1.607 9.291 ( 0.000 -0.420 0.000) 0.420 9.388 ( 0.000 -1.798 0.000) 1.798 9.446 ( 0.000 -0.743 0.000) 0.743 9.540 ( 0.000 0.098 0.000) 0.098 9.583 ( 0.000 -0.397 0.000) 0.397 9.824 ( 0.000 0.527 0.000) 0.527 9.902 ( 0.000 0.092 0.000) 0.092 10.077 ( 0.000 -0.723 0.000) 0.723 10.121 ( 0.000 -0.249 0.000) 0.249 12.149 ( 0.000 3.047 0.000) 3.047 12.794 ( 0.000 -13.042 0.000) 13.042 15.497 ( 0.000 1.314 0.000) 1.314 16.223 ( 0.000 4.911 0.000) 4.911 16.552 ( 0.000 2.159 0.000) 2.159 16.593 ( 0.000 -1.138 0.000) 1.138 16.733 ( 0.000 -2.527 0.000) 2.527 17.291 ( 0.000 -1.825 0.000) 1.825 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 3.567 3.261 0.000) 4.832 1.000 ( 10.948 6.724 0.000) 12.848 1.082 ( 6.512 15.901 0.000) 17.183 1.332 ( 1.318 2.556 0.000) 2.876 1.418 ( -1.262 -0.110 0.000) 1.267 1.484 ( -0.510 -1.173 0.000) 1.279 1.527 ( -0.237 0.213 0.000) 0.319 1.649 ( 1.675 0.729 0.000) 1.827 1.729 ( -0.650 -0.795 0.000) 1.027 1.784 ( 0.584 0.136 0.000) 0.599 1.867 ( 4.021 3.335 0.000) 5.224 2.007 ( -3.689 -0.774 0.000) 3.769 2.032 ( -3.487 0.773 0.000) 3.571 2.075 ( 0.894 -1.324 0.000) 1.598 2.133 ( -3.205 2.962 0.000) 4.364 2.173 ( 3.083 4.740 0.000) 5.654 2.211 ( 0.728 -2.382 0.000) 2.491 2.241 ( -1.888 -1.148 0.000) 2.210 2.250 ( -0.887 -3.383 0.000) 3.498 2.316 ( 1.359 4.712 0.000) 4.904 2.368 ( 1.752 -1.039 0.000) 2.037 2.445 ( 3.427 0.276 0.000) 3.439 2.459 ( -0.614 -1.138 0.000) 1.293 2.567 ( -4.543 1.866 0.000) 4.912 2.600 ( -1.482 -1.273 0.000) 1.954 2.671 ( 2.094 2.701 0.000) 3.417 2.737 ( -0.985 1.721 0.000) 1.982 2.779 ( -1.097 -0.284 0.000) 1.133 2.842 ( 2.794 2.247 0.000) 3.585 2.896 ( -5.265 2.737 0.000) 5.934 2.970 ( 1.191 -0.940 0.000) 1.518 3.007 ( 2.380 0.819 0.000) 2.517 3.058 ( -0.059 -1.863 0.000) 1.864 3.317 ( 0.048 3.573 0.000) 3.574 3.449 ( -1.004 -2.791 0.000) 2.966 3.461 ( -0.941 -0.147 0.000) 0.952 3.513 ( 4.238 -0.386 0.000) 4.255 3.633 ( 2.750 -0.239 0.000) 2.761 3.708 ( -2.238 0.201 0.000) 2.247 3.751 ( -0.934 -0.903 0.000) 1.299 3.838 ( 2.281 0.696 0.000) 2.385 3.896 ( 3.297 2.108 0.000) 3.914 4.030 ( 1.055 4.229 0.000) 4.359 4.210 ( -1.093 5.031 0.000) 5.149 4.316 ( 6.081 -3.445 0.000) 6.989 4.550 ( 1.606 0.021 0.000) 1.606 4.582 ( 2.438 1.801 0.000) 3.031 4.694 ( -1.787 1.776 0.000) 2.520 4.923 ( 2.302 2.716 0.000) 3.561 4.947 ( 3.072 -0.962 0.000) 3.219 5.116 ( 6.844 -3.066 0.000) 7.500 5.352 ( 7.182 6.362 0.000) 9.595 5.664 ( -5.546 -0.571 0.000) 5.575 5.942 ( -2.599 -1.902 0.000) 3.220 6.500 ( 3.323 8.083 0.000) 8.740 6.622 ( 1.873 10.504 0.000) 10.669 6.743 ( -1.754 1.130 0.000) 2.087 6.903 ( 7.043 5.976 0.000) 9.237 7.060 ( 4.258 -1.349 0.000) 4.467 7.426 ( -3.826 3.251 0.000) 5.021 7.486 ( 1.635 -8.425 0.000) 8.582 7.656 ( -2.677 -5.020 0.000) 5.689 7.967 ( -1.541 0.284 0.000) 1.567 8.007 ( -3.724 0.792 0.000) 3.807 8.036 ( -5.263 3.172 0.000) 6.145 8.137 ( -0.670 0.786 0.000) 1.033 8.271 ( 2.798 0.629 0.000) 2.868 8.360 ( -2.847 3.993 0.000) 4.904 8.500 ( -0.118 -1.531 0.000) 1.535 8.637 ( 1.426 0.070 0.000) 1.428 8.719 ( -1.695 -0.888 0.000) 1.914 8.751 ( -2.835 -1.367 0.000) 3.147 9.120 ( -2.259 -0.831 0.000) 2.407 9.266 ( -2.025 0.396 0.000) 2.063 9.393 ( 0.163 -2.504 0.000) 2.509 9.442 ( -0.421 -0.887 0.000) 0.982 9.551 ( 0.974 -0.032 0.000) 0.975 9.584 ( 0.318 -0.018 0.000) 0.319 9.840 ( 1.110 -0.305 0.000) 1.151 9.903 ( -0.007 0.035 0.000) 0.036 10.087 ( 0.930 -0.828 0.000) 1.245 10.134 ( 1.085 -0.185 0.000) 1.100 12.141 ( -0.581 2.307 0.000) 2.379 12.723 ( -6.554 -12.195 0.000) 13.845 15.489 ( -0.580 1.183 0.000) 1.317 16.043 ( -12.242 4.922 0.000) 13.195 16.558 ( -1.099 -1.262 0.000) 1.673 16.591 ( 0.021 1.974 0.000) 1.974 16.887 ( 11.171 -2.798 0.000) 11.516 17.298 ( 0.730 -1.017 0.000) 1.252 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 4.083 0.995 0.000) 4.202 1.125 ( -0.239 2.920 0.000) 2.930 1.251 ( 8.427 7.717 0.000) 11.426 1.347 ( -1.334 3.828 0.000) 4.054 1.410 ( 3.441 -0.508 0.000) 3.478 1.472 ( -1.015 -0.115 0.000) 1.022 1.534 ( 0.661 0.705 0.000) 0.966 1.691 ( 1.238 0.341 0.000) 1.284 1.709 ( -0.396 -0.316 0.000) 0.507 1.782 ( -1.290 -0.375 0.000) 1.343 1.921 ( -5.088 1.451 0.000) 5.290 1.940 ( 0.628 0.458 0.000) 0.777 2.001 ( 1.825 1.428 0.000) 2.318 2.027 ( -3.397 -0.991 0.000) 3.539 2.107 ( 0.222 -3.618 0.000) 3.625 2.175 ( -0.792 -1.958 0.000) 2.112 2.217 ( 0.024 -3.603 0.000) 3.603 2.227 ( -0.030 -2.416 0.000) 2.416 2.292 ( 3.564 4.489 0.000) 5.732 2.319 ( -1.039 0.744 0.000) 1.278 2.378 ( -0.420 0.663 0.000) 0.785 2.421 ( -3.019 -0.307 0.000) 3.034 2.459 ( -1.960 -1.748 0.000) 2.626 2.517 ( 0.404 0.029 0.000) 0.405 2.603 ( 1.486 2.342 0.000) 2.774 2.704 ( -0.692 0.948 0.000) 1.173 2.714 ( -0.791 0.974 0.000) 1.255 2.793 ( 2.710 3.887 0.000) 4.739 2.820 ( -0.685 0.245 0.000) 0.728 2.878 ( -0.593 3.276 0.000) 3.329 3.018 ( 2.830 1.005 0.000) 3.003 3.035 ( 0.727 0.220 0.000) 0.760 3.090 ( 3.841 -0.365 0.000) 3.859 3.344 ( 1.639 2.610 0.000) 3.082 3.423 ( -1.300 -3.026 0.000) 3.294 3.443 ( -0.788 0.944 0.000) 1.230 3.573 ( 1.369 -0.189 0.000) 1.382 3.649 ( -2.015 0.090 0.000) 2.017 3.692 ( 1.501 -1.161 0.000) 1.897 3.734 ( -0.501 -1.737 0.000) 1.808 3.884 ( 2.430 1.449 0.000) 2.829 3.972 ( 2.960 0.238 0.000) 2.970 4.068 ( 2.401 3.604 0.000) 4.331 4.190 ( -0.826 2.467 0.000) 2.601 4.431 ( 3.944 1.444 0.000) 4.200 4.583 ( 2.573 0.005 0.000) 2.573 4.643 ( -1.662 1.437 0.000) 2.198 4.659 ( 2.361 -0.228 0.000) 2.372 4.930 ( 1.081 1.053 0.000) 1.509 5.062 ( 5.407 -1.777 0.000) 5.691 5.246 ( 2.909 -3.903 0.000) 4.868 5.434 ( -4.736 0.350 0.000) 4.748 5.680 ( 12.196 4.224 0.000) 12.907 5.934 ( 3.287 2.661 0.000) 4.229 6.552 ( 1.778 7.941 0.000) 8.138 6.684 ( 0.552 3.393 0.000) 3.437 6.754 ( 5.896 8.831 0.000) 10.619 7.076 ( 8.299 5.480 0.000) 9.945 7.164 ( 5.234 2.320 0.000) 5.725 7.335 ( -3.542 1.450 0.000) 3.828 7.511 ( 0.457 -8.661 0.000) 8.673 7.581 ( -4.500 -0.789 0.000) 4.568 7.880 ( -6.970 1.414 0.000) 7.112 7.886 ( -7.210 1.188 0.000) 7.308 7.980 ( 0.543 0.124 0.000) 0.557 8.161 ( 2.564 0.104 0.000) 2.566 8.266 ( -5.138 1.213 0.000) 5.279 8.321 ( 1.619 1.736 0.000) 2.374 8.491 ( -1.023 -0.606 0.000) 1.189 8.589 ( -6.261 -0.748 0.000) 6.305 8.696 ( 0.182 -0.626 0.000) 0.651 8.721 ( -0.245 -2.179 0.000) 2.193 9.085 ( -0.651 0.474 0.000) 0.806 9.215 ( -2.844 1.239 0.000) 3.102 9.392 ( -0.085 -2.766 0.000) 2.767 9.428 ( -0.823 -1.118 0.000) 1.388 9.572 ( 0.941 -0.219 0.000) 0.966 9.598 ( 0.782 0.337 0.000) 0.852 9.858 ( 0.583 -0.688 0.000) 0.902 9.896 ( -0.685 -0.147 0.000) 0.701 10.115 ( 1.628 -0.839 0.000) 1.832 10.157 ( 0.892 -0.196 0.000) 0.913 12.140 ( 0.839 0.155 0.000) 0.853 12.544 ( -10.020 -9.903 0.000) 14.088 15.485 ( 0.525 0.914 0.000) 1.054 15.805 ( -10.227 3.475 0.000) 10.801 16.529 ( -1.235 -1.677 0.000) 2.083 16.575 ( -1.570 0.543 0.000) 1.661 17.106 ( 9.213 -1.059 0.000) 9.273 17.319 ( 0.973 0.345 0.000) 1.032 ======================= Grid point 17 (12/48) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 4.104 -0.556 0.000) 4.142 1.041 ( -5.696 -0.661 0.000) 5.734 1.337 ( 1.911 2.940 0.000) 3.506 1.365 ( 0.050 -0.780 0.000) 0.782 1.449 ( 0.368 -0.137 0.000) 0.393 1.477 ( -1.124 -0.623 0.000) 1.285 1.585 ( 7.353 5.331 0.000) 9.082 1.684 ( -0.514 1.810 0.000) 1.882 1.734 ( 0.054 -0.269 0.000) 0.275 1.750 ( -1.071 0.870 0.000) 1.380 1.827 ( -2.875 1.575 0.000) 3.278 1.865 ( -5.910 1.704 0.000) 6.151 2.002 ( 2.644 -1.677 0.000) 3.131 2.042 ( -0.872 -2.826 0.000) 2.957 2.148 ( 2.492 -2.953 0.000) 3.863 2.169 ( -0.193 -3.108 0.000) 3.114 2.221 ( 0.600 -1.393 0.000) 1.517 2.229 ( 0.243 -2.392 0.000) 2.404 2.289 ( -1.169 0.262 0.000) 1.198 2.305 ( -1.961 2.168 0.000) 2.924 2.377 ( 1.421 1.053 0.000) 1.769 2.417 ( -2.035 -0.472 0.000) 2.089 2.443 ( 3.444 -0.915 0.000) 3.564 2.504 ( -1.737 -0.808 0.000) 1.916 2.634 ( 1.456 2.657 0.000) 3.030 2.671 ( -2.092 2.822 0.000) 3.513 2.713 ( 1.923 -0.549 0.000) 1.999 2.783 ( -3.812 -0.508 0.000) 3.846 2.846 ( 1.616 2.527 0.000) 3.000 2.862 ( -0.140 2.654 0.000) 2.658 3.046 ( 1.507 -2.693 0.000) 3.086 3.069 ( -0.205 -1.546 0.000) 1.559 3.217 ( 7.719 4.314 0.000) 8.843 3.343 ( -3.248 3.284 0.000) 4.619 3.401 ( 0.201 -0.756 0.000) 0.782 3.423 ( -1.270 1.223 0.000) 1.763 3.589 ( 0.659 -0.301 0.000) 0.725 3.610 ( -1.452 -0.284 0.000) 1.480 3.717 ( 0.769 -1.624 0.000) 1.797 3.727 ( -0.301 -1.791 0.000) 1.816 3.943 ( 3.000 0.286 0.000) 3.014 3.991 ( -1.124 -0.622 0.000) 1.284 4.121 ( 2.564 2.731 0.000) 3.746 4.167 ( -1.660 1.390 0.000) 2.165 4.495 ( 3.241 1.827 0.000) 3.720 4.572 ( -3.730 1.266 0.000) 3.939 4.656 ( 2.872 -0.293 0.000) 2.887 4.691 ( -0.209 1.173 0.000) 1.192 5.002 ( 5.830 -0.673 0.000) 5.869 5.131 ( -3.002 -4.776 0.000) 5.642 5.219 ( 1.178 0.008 0.000) 1.178 5.318 ( -5.580 -3.963 0.000) 6.844 5.954 ( 10.383 6.193 0.000) 12.090 6.032 ( 2.747 5.474 0.000) 6.125 6.596 ( 2.739 6.806 0.000) 7.337 6.656 ( -2.466 4.445 0.000) 5.083 6.927 ( 8.906 9.665 0.000) 13.143 7.089 ( -5.979 8.525 0.000) 10.412 7.307 ( 6.525 0.997 0.000) 6.601 7.367 ( 4.252 -0.420 0.000) 4.272 7.468 ( -1.324 -2.248 0.000) 2.609 7.539 ( -0.705 -3.841 0.000) 3.905 7.713 ( -6.590 2.326 0.000) 6.988 7.737 ( -6.599 0.915 0.000) 6.662 8.035 ( 4.111 -0.325 0.000) 4.124 8.137 ( -5.405 1.351 0.000) 5.571 8.252 ( 4.782 -2.009 0.000) 5.187 8.341 ( -1.319 -1.328 0.000) 1.872 8.448 ( -2.270 0.962 0.000) 2.466 8.471 ( -3.349 -0.172 0.000) 3.353 8.704 ( 0.588 -1.274 0.000) 1.403 8.716 ( -0.460 -2.092 0.000) 2.142 9.099 ( 1.854 1.187 0.000) 2.201 9.152 ( -3.033 1.390 0.000) 3.337 9.396 ( 0.461 -2.173 0.000) 2.222 9.410 ( -0.862 -1.506 0.000) 1.735 9.591 ( 0.924 0.095 0.000) 0.929 9.605 ( -0.221 0.328 0.000) 0.396 9.868 ( 0.474 -0.625 0.000) 0.784 9.880 ( -0.729 -0.444 0.000) 0.854 10.147 ( 1.326 -0.604 0.000) 1.457 10.164 ( -0.252 -0.352 0.000) 0.433 12.194 ( 4.759 -3.058 0.000) 5.657 12.339 ( -8.970 -6.660 0.000) 11.173 15.522 ( 3.259 1.017 0.000) 3.414 15.626 ( -6.855 1.867 0.000) 7.105 16.517 ( 0.204 -1.495 0.000) 1.509 16.538 ( -1.659 -0.829 0.000) 1.854 17.257 ( 5.203 0.424 0.000) 5.220 17.321 ( -1.185 0.920 0.000) 1.500 ======================= Grid point 21 (13/48) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.000 1.756 0.000) 1.756 0.980 ( 0.000 2.991 0.000) 2.991 1.298 ( 0.000 7.293 0.000) 7.293 1.374 ( 0.000 3.085 0.000) 3.085 1.421 ( 0.000 0.862 0.000) 0.862 1.439 ( 0.000 -2.570 0.000) 2.570 1.520 ( 0.000 -1.542 0.000) 1.542 1.649 ( 0.000 0.356 0.000) 0.356 1.719 ( 0.000 -0.420 0.000) 0.420 1.783 ( 0.000 -0.164 0.000) 0.164 1.891 ( 0.000 0.211 0.000) 0.211 1.941 ( 0.000 -2.053 0.000) 2.053 2.050 ( 0.000 -0.702 0.000) 0.702 2.065 ( 0.000 -0.943 0.000) 0.943 2.171 ( 0.000 -0.876 0.000) 0.876 2.190 ( 0.000 0.415 0.000) 0.415 2.214 ( 0.000 -0.977 0.000) 0.977 2.220 ( 0.000 -2.089 0.000) 2.089 2.294 ( 0.000 -0.977 0.000) 0.977 2.327 ( 0.000 6.872 0.000) 6.872 2.363 ( 0.000 -0.876 0.000) 0.876 2.454 ( 0.000 -0.241 0.000) 0.241 2.498 ( 0.000 -2.386 0.000) 2.386 2.577 ( 0.000 3.738 0.000) 3.738 2.682 ( 0.000 0.905 0.000) 0.905 2.682 ( 0.000 4.036 0.000) 4.036 2.759 ( 0.000 -0.329 0.000) 0.329 2.777 ( 0.000 -0.352 0.000) 0.352 2.841 ( 0.000 0.199 0.000) 0.199 2.935 ( 0.000 -0.769 0.000) 0.769 3.023 ( 0.000 7.245 0.000) 7.245 3.026 ( 0.000 0.822 0.000) 0.822 3.061 ( 0.000 0.120 0.000) 0.120 3.321 ( 0.000 -8.279 0.000) 8.279 3.417 ( 0.000 3.043 0.000) 3.043 3.466 ( 0.000 -1.239 0.000) 1.239 3.470 ( 0.000 1.239 0.000) 1.239 3.591 ( 0.000 -0.223 0.000) 0.223 3.725 ( 0.000 -0.573 0.000) 0.573 3.788 ( 0.000 -0.438 0.000) 0.438 3.813 ( 0.000 2.286 0.000) 2.286 3.904 ( 0.000 1.215 0.000) 1.215 4.083 ( 0.000 1.386 0.000) 1.386 4.119 ( 0.000 -3.825 0.000) 3.825 4.325 ( 0.000 2.302 0.000) 2.302 4.466 ( 0.000 -1.623 0.000) 1.623 4.653 ( 0.000 2.205 0.000) 2.205 4.757 ( 0.000 1.197 0.000) 1.197 4.904 ( 0.000 2.067 0.000) 2.067 4.979 ( 0.000 -2.416 0.000) 2.416 5.005 ( 0.000 4.049 0.000) 4.049 5.412 ( 0.000 3.593 0.000) 3.593 5.663 ( 0.000 -2.098 0.000) 2.098 5.873 ( 0.000 -5.596 0.000) 5.596 6.593 ( 0.000 3.827 0.000) 3.827 6.803 ( 0.000 5.665 0.000) 5.665 6.882 ( 0.000 3.633 0.000) 3.633 6.894 ( 0.000 4.340 0.000) 4.340 6.976 ( 0.000 -1.063 0.000) 1.063 7.312 ( 0.000 -5.289 0.000) 5.289 7.521 ( 0.000 0.687 0.000) 0.687 7.580 ( 0.000 -2.219 0.000) 2.219 7.980 ( 0.000 0.098 0.000) 0.098 8.061 ( 0.000 0.162 0.000) 0.162 8.144 ( 0.000 1.152 0.000) 1.152 8.163 ( 0.000 -0.767 0.000) 0.767 8.237 ( 0.000 0.633 0.000) 0.633 8.463 ( 0.000 2.061 0.000) 2.061 8.465 ( 0.000 -1.039 0.000) 1.039 8.599 ( 0.000 -0.812 0.000) 0.812 8.736 ( 0.000 -0.123 0.000) 0.123 8.780 ( 0.000 0.389 0.000) 0.389 9.126 ( 0.000 -0.576 0.000) 0.576 9.288 ( 0.000 0.035 0.000) 0.035 9.355 ( 0.000 -0.994 0.000) 0.994 9.434 ( 0.000 -0.335 0.000) 0.335 9.541 ( 0.000 0.076 0.000) 0.076 9.571 ( 0.000 -0.515 0.000) 0.515 9.833 ( 0.000 0.269 0.000) 0.269 9.903 ( 0.000 0.003 0.000) 0.003 10.066 ( 0.000 -0.285 0.000) 0.285 10.116 ( 0.000 -0.174 0.000) 0.174 12.255 ( 0.000 6.572 0.000) 6.572 12.524 ( 0.000 -11.050 0.000) 11.050 15.515 ( 0.000 0.400 0.000) 0.400 16.296 ( 0.000 1.767 0.000) 1.767 16.578 ( 0.000 -0.255 0.000) 0.255 16.605 ( 0.000 2.633 0.000) 2.633 16.675 ( 0.000 -2.797 0.000) 2.797 17.265 ( 0.000 -0.621 0.000) 0.621 ======================= Grid point 22 (14/48) ======================= q-point: ( 0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 1.944 1.265 0.000) 2.319 1.074 ( 6.496 1.108 0.000) 6.590 1.340 ( 3.885 4.866 0.000) 6.227 1.370 ( -0.973 3.645 0.000) 3.772 1.436 ( 0.518 0.697 0.000) 0.869 1.465 ( 1.832 -0.378 0.000) 1.871 1.531 ( 1.401 0.113 0.000) 1.405 1.647 ( 0.717 -0.787 0.000) 1.065 1.708 ( -0.903 -0.723 0.000) 1.157 1.783 ( -0.308 0.148 0.000) 0.342 1.890 ( 1.126 -0.431 0.000) 1.205 1.954 ( 1.394 -0.994 0.000) 1.712 2.027 ( -2.628 -0.747 0.000) 2.732 2.060 ( -0.447 -0.669 0.000) 0.804 2.148 ( -4.187 0.522 0.000) 4.220 2.172 ( -4.258 -1.252 0.000) 4.438 2.181 ( -1.542 -1.624 0.000) 2.239 2.195 ( 1.199 -0.578 0.000) 1.331 2.309 ( 0.938 -0.801 0.000) 1.233 2.343 ( 1.042 4.561 0.000) 4.679 2.395 ( 2.494 -0.229 0.000) 2.504 2.439 ( -1.360 -0.394 0.000) 1.416 2.483 ( -1.354 -1.929 0.000) 2.357 2.573 ( 0.647 0.595 0.000) 0.879 2.623 ( -5.516 3.360 0.000) 6.459 2.706 ( 0.209 0.206 0.000) 0.293 2.772 ( 1.289 1.433 0.000) 1.927 2.782 ( -1.047 0.170 0.000) 1.060 2.854 ( 3.358 -0.678 0.000) 3.426 2.931 ( -3.115 0.449 0.000) 3.147 3.016 ( 0.152 2.044 0.000) 2.050 3.024 ( 0.720 0.502 0.000) 0.878 3.071 ( 2.993 5.918 0.000) 6.632 3.313 ( -0.111 -7.942 0.000) 7.942 3.398 ( -0.863 3.462 0.000) 3.568 3.455 ( -0.619 -1.340 0.000) 1.476 3.517 ( 3.448 0.276 0.000) 3.459 3.628 ( 2.575 -0.155 0.000) 2.580 3.694 ( -2.384 -0.792 0.000) 2.512 3.749 ( -2.131 0.164 0.000) 2.137 3.863 ( 3.164 1.200 0.000) 3.384 3.923 ( 1.500 0.582 0.000) 1.609 4.090 ( 0.877 1.138 0.000) 1.437 4.249 ( 10.052 -1.607 0.000) 10.179 4.287 ( -2.658 1.446 0.000) 3.026 4.530 ( 4.792 -0.693 0.000) 4.842 4.633 ( -1.552 1.548 0.000) 2.192 4.732 ( -2.311 1.043 0.000) 2.536 4.960 ( 2.368 1.927 0.000) 3.053 4.998 ( 1.511 3.222 0.000) 3.559 5.047 ( 5.633 -2.852 0.000) 6.314 5.452 ( 2.814 1.038 0.000) 2.999 5.629 ( -0.896 0.738 0.000) 1.161 5.870 ( 0.525 -4.279 0.000) 4.311 6.643 ( 3.779 4.186 0.000) 5.639 6.790 ( -2.746 3.646 0.000) 4.564 6.817 ( 1.315 4.585 0.000) 4.770 7.014 ( 5.749 1.252 0.000) 5.884 7.050 ( 7.072 2.751 0.000) 7.589 7.324 ( 1.055 -5.625 0.000) 5.723 7.500 ( -3.341 2.799 0.000) 4.358 7.558 ( -0.491 -3.592 0.000) 3.626 7.966 ( -1.811 -0.179 0.000) 1.820 8.028 ( -3.123 1.083 0.000) 3.306 8.073 ( -5.467 0.108 0.000) 5.468 8.145 ( -0.441 0.469 0.000) 0.644 8.276 ( 1.838 0.009 0.000) 1.838 8.425 ( -3.445 1.586 0.000) 3.792 8.473 ( 0.528 -0.780 0.000) 0.941 8.620 ( 1.577 -0.791 0.000) 1.764 8.696 ( -3.780 -0.850 0.000) 3.874 8.753 ( -2.201 0.672 0.000) 2.301 9.109 ( -1.225 -0.247 0.000) 1.249 9.286 ( -0.414 1.384 0.000) 1.445 9.340 ( -1.113 -2.230 0.000) 2.492 9.428 ( -0.540 -0.349 0.000) 0.643 9.548 ( 0.645 -0.121 0.000) 0.656 9.580 ( 0.890 -0.201 0.000) 0.912 9.838 ( 0.457 0.021 0.000) 0.457 9.904 ( -0.060 0.010 0.000) 0.061 10.074 ( 0.807 -0.342 0.000) 0.876 10.130 ( 1.147 -0.140 0.000) 1.156 12.230 ( -2.263 5.754 0.000) 6.183 12.472 ( -4.782 -10.214 0.000) 11.278 15.505 ( -0.771 0.346 0.000) 0.845 16.110 ( -12.827 1.500 0.000) 12.915 16.535 ( -1.711 -0.609 0.000) 1.816 16.629 ( -1.369 1.128 0.000) 1.774 16.846 ( 12.748 -1.004 0.000) 12.787 17.284 ( 1.777 -0.292 0.000) 1.801 ======================= Grid point 23 (15/48) ======================= q-point: ( 0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 2.712 0.457 0.000) 2.750 1.132 ( -2.291 -0.398 0.000) 2.325 1.357 ( 0.713 1.684 0.000) 1.829 1.396 ( -1.363 -0.537 0.000) 1.465 1.458 ( 3.046 2.671 0.000) 4.051 1.477 ( -0.416 2.514 0.000) 2.548 1.581 ( 3.369 2.396 0.000) 4.134 1.682 ( 1.921 -0.765 0.000) 2.068 1.697 ( 0.009 -1.093 0.000) 1.093 1.778 ( -0.251 0.143 0.000) 0.289 1.934 ( -2.137 0.454 0.000) 2.185 1.942 ( 0.806 -0.361 0.000) 0.883 2.003 ( -2.763 0.512 0.000) 2.810 2.021 ( -0.674 -0.463 0.000) 0.817 2.059 ( -1.531 -1.058 0.000) 1.861 2.099 ( -1.710 -3.272 0.000) 3.692 2.170 ( 0.583 -1.018 0.000) 1.173 2.205 ( -0.493 -0.350 0.000) 0.605 2.307 ( -0.943 -0.777 0.000) 1.222 2.371 ( 1.810 2.344 0.000) 2.962 2.399 ( -1.786 -0.008 0.000) 1.786 2.426 ( -1.302 0.256 0.000) 1.327 2.455 ( -1.548 1.855 0.000) 2.416 2.505 ( -2.987 -1.316 0.000) 3.264 2.613 ( 2.592 -0.596 0.000) 2.659 2.694 ( -1.300 -0.791 0.000) 1.522 2.725 ( -1.107 0.158 0.000) 1.118 2.817 ( -0.853 0.198 0.000) 0.876 2.872 ( 0.480 2.671 0.000) 2.714 2.933 ( 2.781 0.316 0.000) 2.799 2.998 ( -2.209 0.684 0.000) 2.312 3.036 ( -0.379 -1.715 0.000) 1.756 3.176 ( 6.406 6.552 0.000) 9.163 3.327 ( 1.365 -5.405 0.000) 5.574 3.407 ( 1.220 2.762 0.000) 3.019 3.448 ( -0.037 -0.836 0.000) 0.837 3.571 ( 1.355 0.050 0.000) 1.355 3.642 ( -2.266 -0.584 0.000) 2.340 3.672 ( 1.395 -0.394 0.000) 1.450 3.715 ( -1.009 -0.311 0.000) 1.056 3.924 ( 2.195 1.931 0.000) 2.924 3.958 ( 1.785 -1.103 0.000) 2.098 4.118 ( 1.662 0.903 0.000) 1.891 4.226 ( -2.595 0.886 0.000) 2.743 4.463 ( 8.756 1.027 0.000) 8.816 4.569 ( -0.778 -0.511 0.000) 0.931 4.661 ( 1.851 0.582 0.000) 1.940 4.671 ( -0.986 0.298 0.000) 1.030 4.951 ( -0.473 0.806 0.000) 0.934 5.058 ( 1.656 0.684 0.000) 1.791 5.169 ( 4.335 -2.477 0.000) 4.993 5.397 ( -6.609 -2.165 0.000) 6.954 5.791 ( 14.355 4.807 0.000) 15.139 5.947 ( 7.447 -1.320 0.000) 7.563 6.695 ( 1.148 4.222 0.000) 4.375 6.752 ( -0.831 2.603 0.000) 2.733 6.916 ( 7.542 4.820 0.000) 8.951 7.147 ( 6.950 -0.946 0.000) 7.014 7.211 ( 7.020 4.551 0.000) 8.366 7.356 ( 2.030 -5.061 0.000) 5.453 7.401 ( -4.467 2.649 0.000) 5.193 7.551 ( -1.350 -1.461 0.000) 1.990 7.892 ( -5.540 -0.000 0.000) 5.540 7.919 ( -7.339 1.426 0.000) 7.476 7.988 ( -1.224 0.065 0.000) 1.226 8.161 ( 1.880 0.265 0.000) 1.899 8.272 ( -3.440 -0.111 0.000) 3.442 8.349 ( -2.463 0.396 0.000) 2.495 8.477 ( -0.252 -0.458 0.000) 0.523 8.572 ( -6.244 -0.477 0.000) 6.262 8.662 ( 0.893 -1.472 0.000) 1.721 8.706 ( -1.970 0.104 0.000) 1.972 9.095 ( 0.186 0.316 0.000) 0.367 9.250 ( -3.061 1.717 0.000) 3.510 9.335 ( 0.707 -2.274 0.000) 2.382 9.412 ( -1.018 -0.406 0.000) 1.096 9.567 ( 1.113 -0.175 0.000) 1.127 9.601 ( 0.896 0.044 0.000) 0.897 9.848 ( 0.462 -0.213 0.000) 0.509 9.894 ( -0.877 -0.039 0.000) 0.878 10.101 ( 1.711 -0.373 0.000) 1.751 10.153 ( 0.838 -0.129 0.000) 0.848 12.177 ( -2.317 3.377 0.000) 4.096 12.345 ( -6.845 -7.831 0.000) 10.401 15.497 ( 0.385 0.238 0.000) 0.452 15.852 ( -11.396 1.039 0.000) 11.443 16.502 ( -1.260 -0.712 0.000) 1.447 16.582 ( -2.921 0.114 0.000) 2.923 17.095 ( 10.535 -0.096 0.000) 10.535 17.327 ( 1.827 0.274 0.000) 1.847 ======================= Grid point 24 (16/48) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 3.300 -0.107 0.000) 3.302 1.027 ( -5.892 -0.445 0.000) 5.909 1.353 ( -0.065 -0.209 0.000) 0.219 1.377 ( -1.419 0.467 0.000) 1.493 1.463 ( 0.607 0.715 0.000) 0.938 1.486 ( -0.737 1.386 0.000) 1.569 1.675 ( 4.843 2.521 0.000) 5.460 1.709 ( 0.789 0.313 0.000) 0.849 1.716 ( 1.331 -1.012 0.000) 1.673 1.760 ( -1.555 0.249 0.000) 1.575 1.857 ( -1.992 1.389 0.000) 2.428 1.894 ( -4.998 0.191 0.000) 5.001 1.987 ( 1.376 0.586 0.000) 1.496 2.010 ( -0.668 -0.336 0.000) 0.748 2.093 ( 1.453 -2.324 0.000) 2.741 2.097 ( 1.041 -2.075 0.000) 2.321 2.183 ( -0.227 -1.276 0.000) 1.296 2.191 ( -0.108 -1.354 0.000) 1.359 2.297 ( 0.995 0.540 0.000) 1.132 2.350 ( -3.157 1.033 0.000) 3.322 2.392 ( -0.121 0.759 0.000) 0.769 2.412 ( -1.640 -0.476 0.000) 1.708 2.427 ( 2.919 -0.300 0.000) 2.935 2.480 ( -1.682 -1.114 0.000) 2.017 2.663 ( 1.798 0.282 0.000) 1.820 2.682 ( -0.038 -0.580 0.000) 0.581 2.728 ( 1.326 1.093 0.000) 1.718 2.775 ( -2.395 -0.070 0.000) 2.396 2.904 ( 1.383 2.541 0.000) 2.893 2.933 ( -1.790 3.710 0.000) 4.119 2.987 ( 1.018 -2.502 0.000) 2.701 3.012 ( -1.484 -3.353 0.000) 3.666 3.301 ( 5.036 3.314 0.000) 6.028 3.357 ( 0.388 -1.856 0.000) 1.896 3.416 ( 0.250 1.682 0.000) 1.701 3.442 ( -1.111 0.385 0.000) 1.176 3.586 ( 0.549 -0.053 0.000) 0.552 3.604 ( -1.293 -0.260 0.000) 1.319 3.691 ( 0.560 -0.609 0.000) 0.828 3.701 ( -0.494 -0.650 0.000) 0.817 3.957 ( 1.340 0.857 0.000) 1.591 3.977 ( -0.250 -0.623 0.000) 0.671 4.152 ( 1.567 0.463 0.000) 1.634 4.184 ( -1.589 0.317 0.000) 1.620 4.536 ( 1.112 1.480 0.000) 1.852 4.582 ( -2.786 -0.175 0.000) 2.792 4.651 ( 4.651 -0.083 0.000) 4.651 4.713 ( -0.527 0.687 0.000) 0.866 4.982 ( 3.545 -0.727 0.000) 3.618 5.055 ( -2.169 -1.921 0.000) 2.897 5.212 ( 1.085 -0.467 0.000) 1.181 5.268 ( -4.809 -0.988 0.000) 4.910 6.065 ( 9.185 3.612 0.000) 9.869 6.108 ( 4.924 1.338 0.000) 5.102 6.718 ( 1.395 3.586 0.000) 3.848 6.743 ( -0.576 2.793 0.000) 2.852 7.077 ( 7.228 3.722 0.000) 8.130 7.210 ( -5.388 1.715 0.000) 5.654 7.290 ( 6.150 0.015 0.000) 6.150 7.388 ( -1.412 -1.348 0.000) 1.952 7.441 ( 6.686 2.927 0.000) 7.299 7.510 ( -0.794 -0.644 0.000) 1.022 7.755 ( -6.027 1.333 0.000) 6.172 7.763 ( -6.403 0.806 0.000) 6.454 8.029 ( 4.667 -0.118 0.000) 4.669 8.153 ( -6.584 0.277 0.000) 6.590 8.220 ( 3.722 -0.813 0.000) 3.810 8.303 ( -3.410 -1.537 0.000) 3.741 8.463 ( -0.913 0.217 0.000) 0.938 8.470 ( -2.251 0.184 0.000) 2.258 8.672 ( 0.129 -1.391 0.000) 1.397 8.678 ( -0.707 -0.885 0.000) 1.133 9.120 ( 2.162 0.611 0.000) 2.247 9.179 ( -3.379 0.868 0.000) 3.489 9.358 ( 1.366 -1.095 0.000) 1.750 9.387 ( -1.340 -0.588 0.000) 1.463 9.592 ( 1.203 -0.001 0.000) 1.203 9.609 ( -0.265 0.077 0.000) 0.276 9.858 ( 0.539 -0.242 0.000) 0.591 9.873 ( -0.945 -0.164 0.000) 0.959 10.137 ( 1.533 -0.291 0.000) 1.560 10.158 ( -0.412 -0.186 0.000) 0.452 12.156 ( 0.717 -0.215 0.000) 0.749 12.216 ( -4.952 -4.268 0.000) 6.538 15.535 ( 3.549 0.251 0.000) 3.558 15.651 ( -7.723 0.530 0.000) 7.741 16.492 ( 0.463 -0.672 0.000) 0.816 16.523 ( -2.384 -0.435 0.000) 2.423 17.268 ( 5.894 0.410 0.000) 5.908 17.339 ( -1.108 0.546 0.000) 1.235 ======================= Grid point 49 (17/48) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.000 0.000 21.052) 21.052 0.531 ( 0.000 0.000 24.026) 24.026 0.878 ( 0.000 0.000 15.492) 15.492 0.961 ( 0.000 0.000 42.207) 42.207 1.284 ( 0.000 0.000 -3.913) 3.913 1.506 ( 0.000 0.000 -6.002) 6.002 1.534 ( 0.000 0.000 3.019) 3.019 1.563 ( 0.000 0.000 -1.515) 1.515 1.596 ( 0.000 0.000 1.152) 1.152 1.797 ( 0.000 0.000 2.280) 2.280 1.855 ( 0.000 0.000 1.627) 1.627 1.927 ( 0.000 0.000 0.920) 0.920 1.986 ( 0.000 0.000 -6.120) 6.120 1.998 ( 0.000 0.000 -3.711) 3.711 2.083 ( 0.000 0.000 -2.570) 2.570 2.250 ( 0.000 0.000 -2.603) 2.603 2.293 ( 0.000 0.000 -0.104) 0.104 2.315 ( 0.000 0.000 -2.490) 2.490 2.318 ( 0.000 0.000 -1.740) 1.740 2.360 ( 0.000 0.000 -0.894) 0.894 2.434 ( 0.000 0.000 0.340) 0.340 2.511 ( 0.000 0.000 -0.008) 0.008 2.514 ( 0.000 0.000 -0.104) 0.104 2.534 ( 0.000 0.000 0.814) 0.814 2.536 ( 0.000 0.000 1.185) 1.185 2.580 ( 0.000 0.000 -1.840) 1.840 2.619 ( 0.000 0.000 -0.029) 0.029 2.722 ( 0.000 0.000 -3.799) 3.799 2.783 ( 0.000 0.000 0.315) 0.315 2.897 ( 0.000 0.000 1.526) 1.526 2.995 ( 0.000 0.000 -3.594) 3.594 3.089 ( 0.000 0.000 -3.740) 3.740 3.119 ( 0.000 0.000 0.613) 0.613 3.147 ( 0.000 0.000 -0.786) 0.786 3.449 ( 0.000 0.000 5.518) 5.518 3.467 ( 0.000 0.000 0.783) 0.783 3.549 ( 0.000 0.000 0.434) 0.434 3.570 ( 0.000 0.000 0.468) 0.468 3.728 ( 0.000 0.000 0.538) 0.538 3.734 ( 0.000 0.000 1.769) 1.769 3.780 ( 0.000 0.000 -1.993) 1.993 3.781 ( 0.000 0.000 -0.609) 0.609 3.946 ( 0.000 0.000 1.091) 1.091 3.989 ( 0.000 0.000 0.627) 0.627 4.408 ( 0.000 0.000 1.404) 1.404 4.573 ( 0.000 0.000 -0.863) 0.863 4.657 ( 0.000 0.000 1.993) 1.993 4.697 ( 0.000 0.000 1.259) 1.259 4.849 ( 0.000 0.000 1.354) 1.354 5.012 ( 0.000 0.000 0.752) 0.752 5.072 ( 0.000 0.000 -2.555) 2.555 5.103 ( 0.000 0.000 3.601) 3.601 5.501 ( 0.000 0.000 -1.790) 1.790 5.875 ( 0.000 0.000 -7.284) 7.284 6.301 ( 0.000 0.000 5.921) 5.921 6.436 ( 0.000 0.000 -1.079) 1.079 6.697 ( 0.000 0.000 -7.800) 7.800 6.700 ( 0.000 0.000 3.288) 3.288 6.992 ( 0.000 0.000 -5.370) 5.370 7.518 ( 0.000 0.000 3.028) 3.028 7.543 ( 0.000 0.000 -13.361) 13.361 7.735 ( 0.000 0.000 -3.495) 3.495 7.945 ( 0.000 0.000 3.807) 3.807 7.992 ( 0.000 0.000 3.984) 3.984 8.065 ( 0.000 0.000 1.036) 1.036 8.111 ( 0.000 0.000 2.060) 2.060 8.196 ( 0.000 0.000 2.140) 2.140 8.275 ( 0.000 0.000 0.238) 0.238 8.515 ( 0.000 0.000 -1.908) 1.908 8.543 ( 0.000 0.000 -1.592) 1.592 8.807 ( 0.000 0.000 1.577) 1.577 8.876 ( 0.000 0.000 -0.494) 0.494 9.232 ( 0.000 0.000 2.705) 2.705 9.399 ( 0.000 0.000 -0.088) 0.088 9.419 ( 0.000 0.000 -1.399) 1.399 9.471 ( 0.000 0.000 0.055) 0.055 9.562 ( 0.000 0.000 1.271) 1.271 9.562 ( 0.000 0.000 1.764) 1.764 9.817 ( 0.000 0.000 0.679) 0.679 9.888 ( 0.000 0.000 -0.835) 0.835 10.101 ( 0.000 0.000 -0.621) 0.621 10.121 ( 0.000 0.000 -0.870) 0.870 12.214 ( 0.000 0.000 9.306) 9.306 13.036 ( 0.000 0.000 -8.918) 8.918 15.562 ( 0.000 0.000 2.544) 2.544 15.772 ( 0.000 0.000 -2.111) 2.111 16.532 ( 0.000 0.000 2.512) 2.512 16.764 ( 0.000 0.000 -2.532) 2.532 16.880 ( 0.000 0.000 4.784) 4.784 17.276 ( 0.000 0.000 -3.888) 3.888 ======================= Grid point 50 (18/48) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 13.751 0.000 9.811) 16.892 0.673 ( 11.885 0.000 17.112) 20.834 0.879 ( 3.187 0.000 10.873) 11.331 1.292 ( 0.020 0.000 -4.485) 4.485 1.392 ( 20.931 0.000 20.662) 29.411 1.483 ( -2.500 0.000 -0.411) 2.534 1.510 ( 3.012 0.000 -2.596) 3.977 1.611 ( 3.432 0.000 3.930) 5.218 1.621 ( 3.145 0.000 0.916) 3.276 1.816 ( -2.205 0.000 2.548) 3.369 1.816 ( 1.103 0.000 1.774) 2.089 1.909 ( -1.404 0.000 0.814) 1.623 1.972 ( -1.912 0.000 -3.455) 3.949 1.992 ( 0.451 0.000 -3.465) 3.494 2.089 ( -0.767 0.000 -1.100) 1.341 2.199 ( -2.435 0.000 -3.765) 4.483 2.243 ( -2.137 0.000 -1.348) 2.526 2.317 ( -0.007 0.000 -1.825) 1.825 2.328 ( -1.384 0.000 -2.131) 2.541 2.364 ( -0.674 0.000 -1.495) 1.640 2.422 ( 1.106 0.000 1.544) 1.899 2.489 ( -2.863 0.000 -0.115) 2.866 2.499 ( -1.452 0.000 1.531) 2.110 2.510 ( -1.824 0.000 -0.254) 1.841 2.560 ( 2.503 0.000 -0.835) 2.639 2.602 ( -1.148 0.000 -2.487) 2.739 2.618 ( -0.349 0.000 -0.566) 0.664 2.697 ( -0.001 0.000 -0.022) 0.022 2.737 ( -2.575 0.000 1.666) 3.067 2.918 ( -2.635 0.000 -1.436) 3.001 2.975 ( 5.099 0.000 0.371) 5.112 3.088 ( -2.229 0.000 1.554) 2.717 3.103 ( -0.639 0.000 -0.785) 1.013 3.197 ( 4.789 0.000 -2.967) 5.633 3.432 ( -1.887 0.000 1.176) 2.223 3.504 ( 2.035 0.000 2.441) 3.178 3.552 ( 0.989 0.000 1.290) 1.626 3.620 ( 2.906 0.000 -0.315) 2.923 3.696 ( -0.365 0.000 2.263) 2.293 3.781 ( 2.521 0.000 0.273) 2.535 3.783 ( 0.567 0.000 -1.313) 1.430 3.821 ( 2.561 0.000 -1.442) 2.939 3.972 ( 2.675 0.000 1.493) 3.064 4.007 ( 2.653 0.000 0.805) 2.773 4.416 ( 0.314 0.000 0.596) 0.674 4.553 ( -2.413 0.000 3.328) 4.111 4.611 ( 1.185 0.000 1.449) 1.872 4.699 ( 0.252 0.000 1.547) 1.568 4.875 ( 0.150 0.000 -2.253) 2.258 5.100 ( 1.474 0.000 -0.500) 1.557 5.125 ( 9.918 0.000 2.502) 10.229 5.187 ( 7.874 0.000 -0.100) 7.875 5.498 ( 0.903 0.000 -1.325) 1.603 5.841 ( -3.224 0.000 -7.345) 8.022 6.348 ( 4.414 0.000 5.930) 7.392 6.412 ( -1.303 0.000 -0.098) 1.307 6.675 ( -1.892 0.000 -6.888) 7.143 6.801 ( 7.995 0.000 2.201) 8.292 7.013 ( 1.072 0.000 -3.789) 3.938 7.466 ( -3.517 0.000 2.843) 4.522 7.566 ( 0.931 0.000 -10.861) 10.901 7.703 ( -2.197 0.000 -4.250) 4.784 7.944 ( -3.362 0.000 2.101) 3.964 7.971 ( -3.421 0.000 2.769) 4.401 8.006 ( 2.442 0.000 2.137) 3.245 8.119 ( -1.552 0.000 4.620) 4.873 8.193 ( 1.137 0.000 2.156) 2.437 8.333 ( 1.024 0.000 -1.658) 1.949 8.517 ( -1.591 0.000 -1.920) 2.493 8.524 ( 0.526 0.000 -2.885) 2.933 8.779 ( -2.510 0.000 1.213) 2.787 8.842 ( -2.511 0.000 0.634) 2.590 9.186 ( -3.705 0.000 3.118) 4.842 9.310 ( -4.520 0.000 1.811) 4.869 9.456 ( 1.038 0.000 -1.484) 1.811 9.470 ( -0.281 0.000 -0.096) 0.297 9.563 ( 0.542 0.000 1.885) 1.961 9.571 ( 0.665 0.000 0.856) 1.084 9.863 ( 1.857 0.000 -1.682) 2.505 9.891 ( 0.202 0.000 -0.725) 0.753 10.116 ( 1.293 0.000 -0.784) 1.512 10.121 ( 0.346 0.000 -0.579) 0.674 12.209 ( -0.248 0.000 8.107) 8.111 12.948 ( -7.991 0.000 -8.111) 11.387 15.515 ( -2.341 0.000 4.363) 4.952 15.733 ( -3.489 0.000 -1.752) 3.904 16.553 ( 1.658 0.000 2.562) 3.052 16.676 ( -3.549 0.000 3.527) 5.003 17.013 ( 6.778 0.000 -2.461) 7.211 17.271 ( -0.355 0.000 -3.867) 3.883 ======================= Grid point 51 (19/48) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 10.907 0.000 -0.494) 10.918 0.942 ( 12.052 0.000 8.568) 14.787 0.979 ( 9.037 0.000 1.369) 9.141 1.250 ( -3.582 0.000 -4.708) 5.916 1.455 ( -0.455 0.000 -3.204) 3.236 1.475 ( -0.086 0.000 -1.506) 1.508 1.541 ( -2.430 0.000 1.247) 2.732 1.655 ( -1.086 0.000 0.530) 1.208 1.779 ( -3.291 0.000 1.438) 3.592 1.779 ( -1.173 0.000 3.123) 3.336 1.853 ( 3.520 0.000 4.356) 5.600 1.886 ( -2.807 0.000 -1.290) 3.090 1.972 ( 4.729 0.000 0.941) 4.822 2.031 ( 2.734 0.000 -0.526) 2.784 2.111 ( 6.887 0.000 2.072) 7.192 2.171 ( -1.192 0.000 -3.624) 3.815 2.238 ( 1.117 0.000 -1.813) 2.130 2.284 ( -1.898 0.000 -2.372) 3.038 2.314 ( -2.922 0.000 -2.650) 3.945 2.326 ( -0.243 0.000 -1.386) 1.407 2.403 ( -2.744 0.000 -0.627) 2.815 2.417 ( -2.001 0.000 -1.417) 2.452 2.477 ( -1.308 0.000 0.521) 1.408 2.535 ( 0.612 0.000 -0.176) 0.637 2.553 ( -2.229 0.000 -0.413) 2.266 2.557 ( -0.021 0.000 -0.091) 0.093 2.652 ( 4.459 0.000 3.527) 5.685 2.720 ( 1.479 0.000 2.503) 2.907 2.738 ( 2.139 0.000 0.738) 2.262 2.889 ( -1.485 0.000 -0.223) 1.502 3.011 ( -1.176 0.000 1.287) 1.743 3.092 ( -0.110 0.000 -0.471) 0.483 3.107 ( 4.084 0.000 1.456) 4.336 3.275 ( 1.790 0.000 -1.295) 2.209 3.406 ( -0.637 0.000 0.823) 1.041 3.497 ( -1.802 0.000 1.867) 2.595 3.595 ( 2.307 0.000 0.823) 2.449 3.647 ( 0.139 0.000 0.034) 0.144 3.724 ( 2.191 0.000 1.641) 2.738 3.803 ( 1.156 0.000 -0.864) 1.443 3.839 ( 3.264 0.000 -1.079) 3.438 3.856 ( 1.655 0.000 -0.821) 1.847 4.042 ( 3.070 0.000 1.409) 3.378 4.087 ( 3.002 0.000 -0.616) 3.065 4.418 ( 0.518 0.000 -0.191) 0.552 4.525 ( -0.675 0.000 1.021) 1.224 4.650 ( 1.992 0.000 0.949) 2.207 4.707 ( 0.309 0.000 1.965) 1.989 4.880 ( 1.159 0.000 -2.413) 2.677 5.123 ( -0.118 0.000 -4.520) 4.521 5.298 ( 1.978 0.000 -0.181) 1.986 5.378 ( 12.261 0.000 3.710) 12.810 5.633 ( 11.957 0.000 0.534) 11.969 5.761 ( -3.026 0.000 -5.505) 6.282 6.407 ( 1.039 0.000 0.279) 1.075 6.475 ( 7.480 0.000 5.036) 9.018 6.629 ( -2.302 0.000 -3.845) 4.482 6.939 ( -0.337 0.000 -1.971) 2.000 7.063 ( 8.421 0.000 5.011) 9.799 7.426 ( 0.379 0.000 1.030) 1.098 7.516 ( -5.037 0.000 -2.823) 5.774 7.689 ( -0.067 0.000 -6.693) 6.693 7.865 ( -4.958 0.000 0.891) 5.037 7.870 ( -5.558 0.000 0.483) 5.579 8.059 ( -2.435 0.000 4.144) 4.807 8.077 ( 2.772 0.000 2.198) 3.537 8.242 ( 3.029 0.000 3.149) 4.370 8.309 ( -1.887 0.000 -1.314) 2.299 8.487 ( -1.702 0.000 -0.949) 1.949 8.515 ( -1.916 0.000 -4.314) 4.721 8.724 ( -2.059 0.000 0.697) 2.174 8.788 ( -2.537 0.000 -0.524) 2.591 9.116 ( -2.367 0.000 3.133) 3.926 9.223 ( -4.015 0.000 1.716) 4.367 9.460 ( -0.539 0.000 -0.284) 0.609 9.462 ( -0.256 0.000 -1.163) 1.190 9.581 ( 0.875 0.000 0.897) 1.253 9.583 ( 0.492 0.000 0.717) 0.870 9.881 ( 0.296 0.000 -0.750) 0.806 9.894 ( 0.019 0.000 -0.494) 0.494 10.136 ( 0.985 0.000 -0.656) 1.184 10.145 ( 1.235 0.000 -1.007) 1.594 12.219 ( 1.736 0.000 4.914) 5.212 12.732 ( -12.067 0.000 -6.262) 13.595 15.488 ( -0.395 0.000 3.006) 3.032 15.644 ( -4.670 0.000 -0.868) 4.749 16.581 ( 0.767 0.000 2.561) 2.673 16.621 ( -2.020 0.000 3.162) 3.753 17.139 ( 5.459 0.000 -2.395) 5.961 17.268 ( 0.167 0.000 -3.543) 3.547 ======================= Grid point 52 (20/48) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 2.965 0.000 0.675) 3.041 1.038 ( -2.963 0.000 -1.012) 3.131 1.232 ( 10.372 0.000 -9.689) 14.194 1.272 ( 5.766 0.000 -0.007) 5.766 1.431 ( -1.990 0.000 -5.012) 5.393 1.456 ( -3.222 0.000 1.504) 3.555 1.497 ( 1.099 0.000 -0.566) 1.236 1.580 ( -4.937 0.000 -1.164) 5.073 1.731 ( -1.556 0.000 -0.102) 1.559 1.743 ( -2.112 0.000 2.619) 3.365 1.842 ( -0.565 0.000 2.902) 2.957 1.845 ( -0.681 0.000 1.971) 2.085 2.075 ( 1.786 0.000 -1.251) 2.181 2.085 ( 2.971 0.000 -1.821) 3.485 2.152 ( 1.374 0.000 1.562) 2.080 2.205 ( -0.950 0.000 1.800) 2.035 2.248 ( 1.160 0.000 -1.482) 1.882 2.262 ( -1.028 0.000 -1.654) 1.948 2.305 ( 1.917 0.000 -1.895) 2.695 2.319 ( -0.985 0.000 -2.385) 2.580 2.371 ( -0.985 0.000 -3.025) 3.181 2.387 ( -0.148 0.000 -2.361) 2.366 2.461 ( -0.128 0.000 0.184) 0.224 2.483 ( -2.298 0.000 -1.711) 2.865 2.519 ( -0.408 0.000 0.408) 0.577 2.546 ( -2.122 0.000 0.274) 2.140 2.752 ( 2.796 0.000 1.401) 3.128 2.768 ( 0.732 0.000 0.409) 0.839 2.784 ( 2.797 0.000 2.280) 3.609 2.840 ( -2.983 0.000 0.347) 3.003 3.042 ( 3.957 0.000 1.932) 4.404 3.091 ( -0.557 0.000 -0.007) 0.557 3.190 ( 4.096 0.000 2.771) 4.946 3.267 ( -2.413 0.000 1.214) 2.701 3.407 ( 0.884 0.000 1.665) 1.885 3.446 ( -2.694 0.000 2.868) 3.935 3.628 ( 0.932 0.000 0.535) 1.075 3.642 ( -0.468 0.000 0.441) 0.643 3.769 ( 2.073 0.000 0.973) 2.290 3.804 ( -1.051 0.000 0.819) 1.332 3.911 ( 3.159 0.000 -2.267) 3.888 3.918 ( 2.952 0.000 -2.481) 3.857 4.069 ( -0.270 0.000 0.544) 0.608 4.084 ( -2.184 0.000 -0.598) 2.264 4.460 ( 2.971 0.000 -0.957) 3.121 4.508 ( -1.366 0.000 -1.244) 1.848 4.683 ( 1.192 0.000 2.451) 2.725 4.703 ( -0.677 0.000 2.452) 2.544 4.943 ( 4.914 0.000 -4.246) 6.495 5.060 ( -5.418 0.000 -6.469) 8.438 5.364 ( 4.944 0.000 -0.025) 4.944 5.470 ( -3.568 0.000 -1.253) 3.782 5.815 ( 6.444 0.000 1.642) 6.650 5.843 ( 5.314 0.000 1.516) 5.526 6.457 ( 3.731 0.000 0.019) 3.731 6.543 ( -3.405 0.000 -1.950) 3.924 6.672 ( 8.158 0.000 5.384) 9.775 6.837 ( -7.126 0.000 3.020) 7.739 7.285 ( 9.568 0.000 1.105) 9.632 7.414 ( -4.405 0.000 -1.128) 4.547 7.490 ( 6.088 0.000 2.114) 6.445 7.649 ( -5.487 0.000 -0.079) 5.488 7.735 ( -4.495 0.000 0.247) 4.502 7.755 ( -4.588 0.000 -0.772) 4.653 8.055 ( 1.612 0.000 1.543) 2.232 8.093 ( -1.257 0.000 2.116) 2.461 8.304 ( 1.420 0.000 -3.580) 3.851 8.305 ( 2.312 0.000 0.101) 2.314 8.445 ( -1.914 0.000 1.602) 2.496 8.452 ( -3.003 0.000 -1.670) 3.436 8.710 ( 0.629 0.000 -0.908) 1.105 8.740 ( -2.017 0.000 -1.696) 2.635 9.100 ( 0.899 0.000 2.331) 2.498 9.146 ( -3.212 0.000 1.792) 3.678 9.452 ( -0.158 0.000 -0.534) 0.557 9.454 ( -0.333 0.000 -0.833) 0.897 9.591 ( 0.240 0.000 0.594) 0.641 9.592 ( 0.178 0.000 0.514) 0.544 9.886 ( 0.264 0.000 -0.258) 0.369 9.891 ( -0.231 0.000 -0.279) 0.362 10.155 ( 0.704 0.000 -0.809) 1.072 10.161 ( 0.235 0.000 -0.996) 1.023 12.300 ( 6.354 0.000 0.740) 6.397 12.484 ( -11.023 0.000 -3.246) 11.491 15.499 ( 1.586 0.000 1.572) 2.233 15.554 ( -3.668 0.000 0.285) 3.679 16.586 ( -0.027 0.000 2.522) 2.522 16.592 ( -0.745 0.000 2.721) 2.821 17.231 ( 3.141 0.000 -2.465) 3.993 17.268 ( -0.590 0.000 -2.924) 2.983 ======================= Grid point 56 (21/48) ======================= q-point: ( 0.00 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.000 11.512 12.932) 17.314 0.663 ( 0.000 14.494 14.108) 20.227 0.898 ( 0.000 2.020 14.518) 14.658 1.287 ( 0.000 0.362 -3.391) 3.410 1.318 ( 0.000 18.235 18.755) 26.159 1.480 ( 0.000 0.188 -3.344) 3.350 1.528 ( 0.000 -2.227 -0.647) 2.319 1.619 ( 0.000 7.673 4.192) 8.743 1.621 ( 0.000 1.370 0.760) 1.566 1.798 ( 0.000 -0.223 2.843) 2.852 1.812 ( 0.000 -0.305 2.800) 2.817 1.986 ( 0.000 0.410 -2.203) 2.241 1.987 ( 0.000 0.162 -6.707) 6.709 2.047 ( 0.000 7.364 0.205) 7.366 2.077 ( 0.000 -0.649 -2.814) 2.888 2.210 ( 0.000 -6.611 -0.169) 6.613 2.225 ( 0.000 -1.858 -1.996) 2.727 2.258 ( 0.000 -2.705 -0.149) 2.709 2.282 ( 0.000 -3.208 -3.326) 4.621 2.378 ( 0.000 -0.487 0.101) 0.497 2.414 ( 0.000 -3.856 1.781) 4.247 2.430 ( 0.000 0.368 1.493) 1.537 2.490 ( 0.000 -2.242 -0.651) 2.335 2.530 ( 0.000 2.012 0.665) 2.119 2.598 ( 0.000 3.627 1.005) 3.764 2.628 ( 0.000 -0.890 -2.724) 2.866 2.704 ( 0.000 4.824 -0.305) 4.834 2.713 ( 0.000 2.678 -3.819) 4.664 2.803 ( 0.000 -0.205 -0.133) 0.244 2.905 ( 0.000 0.809 0.760) 1.110 2.992 ( 0.000 -0.573 -0.799) 0.984 3.057 ( 0.000 -2.732 -3.228) 4.229 3.060 ( 0.000 -2.359 0.172) 2.366 3.214 ( 0.000 3.988 -2.367) 4.638 3.453 ( 0.000 0.556 4.963) 4.994 3.455 ( 0.000 0.073 0.979) 0.982 3.549 ( 0.000 -0.888 0.001) 0.888 3.583 ( 0.000 0.859 0.288) 0.906 3.735 ( 0.000 0.734 0.704) 1.017 3.738 ( 0.000 1.012 0.825) 1.306 3.795 ( 0.000 -0.450 -2.647) 2.685 3.804 ( 0.000 1.986 -0.603) 2.076 3.966 ( 0.000 3.039 2.251) 3.781 4.088 ( 0.000 6.833 0.077) 6.833 4.364 ( 0.000 -3.921 1.732) 4.287 4.554 ( 0.000 -1.891 -1.482) 2.403 4.586 ( 0.000 -2.036 6.028) 6.362 4.702 ( 0.000 0.385 1.283) 1.340 4.854 ( 0.000 0.509 1.435) 1.523 4.956 ( 0.000 -2.220 0.270) 2.237 5.057 ( 0.000 -1.393 -2.303) 2.692 5.215 ( 0.000 5.292 2.741) 5.960 5.570 ( 0.000 4.584 -5.239) 6.961 5.924 ( 0.000 3.859 -6.308) 7.394 6.348 ( 0.000 4.248 4.454) 6.154 6.467 ( 0.000 4.308 0.982) 4.419 6.731 ( 0.000 2.546 2.211) 3.372 6.751 ( 0.000 3.889 -5.029) 6.357 6.985 ( 0.000 -0.258 -3.765) 3.774 7.469 ( 0.000 -2.886 2.260) 3.665 7.532 ( 0.000 -1.167 -8.902) 8.978 7.735 ( 0.000 -2.562 -5.948) 6.476 7.952 ( 0.000 0.558 2.491) 2.553 8.027 ( 0.000 2.412 2.796) 3.692 8.116 ( 0.000 0.453 2.204) 2.250 8.128 ( 0.000 4.328 0.225) 4.334 8.191 ( 0.000 -0.394 0.489) 0.628 8.290 ( 0.000 1.474 -0.741) 1.649 8.499 ( 0.000 -0.781 -2.457) 2.578 8.566 ( 0.000 1.580 -0.857) 1.798 8.795 ( 0.000 -1.319 0.916) 1.606 8.839 ( 0.000 -2.509 0.956) 2.685 9.219 ( 0.000 -1.169 2.944) 3.167 9.350 ( 0.000 -2.480 2.523) 3.538 9.407 ( 0.000 -1.072 -1.337) 1.713 9.474 ( 0.000 -0.268 0.527) 0.591 9.536 ( 0.000 -0.670 0.418) 0.790 9.588 ( 0.000 0.328 0.500) 0.598 9.820 ( 0.000 0.328 0.647) 0.725 9.890 ( 0.000 0.153 -0.821) 0.835 10.092 ( 0.000 -0.735 -0.316) 0.800 10.118 ( 0.000 -0.029 -0.600) 0.601 12.204 ( 0.000 -0.684 8.087) 8.116 12.943 ( 0.000 -8.140 -8.178) 11.539 15.536 ( 0.000 0.337 5.221) 5.232 15.943 ( 0.000 9.274 -8.779) 12.771 16.542 ( 0.000 0.907 2.266) 2.441 16.751 ( 0.000 -1.203 -2.285) 2.583 16.786 ( 0.000 -4.905 9.322) 10.533 17.272 ( 0.000 -1.128 -4.947) 5.074 ======================= Grid point 57 (22/48) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 10.355 11.001 5.297) 16.010 0.795 ( 8.513 8.171 9.795) 15.336 0.965 ( 4.781 6.670 10.547) 13.364 1.283 ( 0.337 -0.019 -3.170) 3.188 1.438 ( 2.307 0.244 3.215) 3.964 1.476 ( 0.170 0.594 -2.150) 2.237 1.546 ( 0.686 -1.691 2.804) 3.345 1.603 ( 4.105 3.914 1.613) 5.897 1.721 ( 7.440 6.909 5.867) 11.727 1.781 ( -0.165 0.115 2.688) 2.696 1.856 ( 3.734 2.344 4.581) 6.358 1.957 ( -2.638 0.692 -3.026) 4.074 1.977 ( -2.518 3.075 0.316) 3.987 2.030 ( 0.051 4.129 -2.729) 4.950 2.079 ( -0.015 -0.363 -1.621) 1.661 2.162 ( -1.299 -3.444 -1.531) 3.987 2.236 ( -1.174 -0.913 -2.667) 3.054 2.257 ( -0.268 -2.767 -1.391) 3.108 2.283 ( 0.867 -2.888 -0.568) 3.068 2.360 ( -1.543 -2.893 -0.455) 3.310 2.415 ( -0.216 -1.272 0.500) 1.384 2.448 ( 1.086 0.274 1.165) 1.616 2.488 ( -0.302 -0.824 -0.649) 1.091 2.512 ( -1.656 0.397 0.289) 1.728 2.590 ( -2.285 -0.089 -1.586) 2.783 2.622 ( 0.566 3.041 0.275) 3.106 2.682 ( -1.381 2.974 -0.556) 3.326 2.722 ( 0.600 3.962 -1.329) 4.222 2.778 ( -1.535 1.943 0.240) 2.488 2.890 ( -2.937 -1.675 -0.762) 3.466 2.988 ( 4.304 0.930 0.405) 4.422 3.040 ( -0.718 -2.846 1.722) 3.403 3.088 ( -0.002 -2.095 -1.519) 2.587 3.230 ( 2.687 2.703 -2.284) 4.443 3.437 ( -1.105 0.756 0.625) 1.478 3.507 ( 1.227 -0.007 2.092) 2.425 3.548 ( 1.408 -0.655 1.149) 1.931 3.633 ( 3.348 0.495 -0.175) 3.389 3.698 ( -1.044 0.548 1.086) 1.603 3.771 ( 0.013 -0.890 -0.576) 1.060 3.812 ( 2.529 1.328 -1.115) 3.066 3.833 ( 2.353 1.890 -0.525) 3.064 3.985 ( 2.279 2.315 2.412) 4.046 4.090 ( 0.851 5.787 0.303) 5.857 4.392 ( 1.795 -2.196 0.904) 2.977 4.547 ( -0.464 -0.367 1.169) 1.310 4.600 ( 1.898 -0.606 2.198) 2.966 4.697 ( -0.200 -0.047 1.595) 1.609 4.877 ( 0.651 0.663 -1.088) 1.431 5.031 ( 7.070 -3.307 3.218) 8.442 5.129 ( 5.163 -1.404 -3.460) 6.372 5.260 ( 5.971 4.925 1.764) 7.939 5.548 ( -0.673 3.868 -2.830) 4.840 5.881 ( -3.756 3.292 -5.992) 7.801 6.397 ( 4.071 4.278 4.391) 7.359 6.457 ( 0.156 5.098 0.965) 5.191 6.713 ( -2.540 2.828 -4.123) 5.608 6.829 ( 7.476 2.555 1.074) 7.973 7.019 ( 2.628 0.723 -2.584) 3.756 7.420 ( -3.569 -2.613 2.099) 4.897 7.565 ( 2.024 -1.020 -7.912) 8.230 7.689 ( -3.761 -2.500 -4.256) 6.205 7.928 ( -2.703 0.067 1.117) 2.925 7.997 ( -5.292 1.438 2.653) 6.092 8.036 ( -0.323 1.873 1.348) 2.330 8.143 ( -0.103 1.347 4.250) 4.459 8.212 ( 1.196 2.116 -0.504) 2.482 8.319 ( 0.414 -0.886 -0.655) 1.177 8.507 ( 0.123 -0.329 -2.113) 2.142 8.558 ( -0.244 2.133 -2.387) 3.210 8.766 ( -2.554 -1.130 0.729) 2.887 8.812 ( -2.032 -2.289 1.041) 3.233 9.176 ( -3.408 -0.826 3.141) 4.708 9.296 ( -3.536 -0.912 1.839) 4.088 9.429 ( 0.648 -1.824 -0.873) 2.123 9.474 ( -0.091 -0.347 0.373) 0.518 9.544 ( 0.910 -0.566 0.360) 1.130 9.589 ( 0.267 0.445 0.795) 0.949 9.850 ( 1.639 -0.720 -0.459) 1.848 9.893 ( 0.159 0.099 -0.816) 0.837 10.102 ( 0.903 -0.810 -0.371) 1.269 10.127 ( 0.893 0.193 -0.713) 1.159 12.198 ( -0.431 -0.861 7.115) 7.180 12.864 ( -7.325 -7.532 -7.533) 12.928 15.519 ( -1.215 0.949 4.700) 4.946 15.844 ( -7.139 7.526 -4.248) 11.209 16.563 ( 1.469 0.849 2.100) 2.700 16.659 ( -3.304 -1.331 3.831) 5.231 16.954 ( 8.789 -3.790 -0.372) 9.578 17.267 ( -0.251 -0.692 -4.557) 4.616 ======================= Grid point 58 (23/48) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 5.871 1.339 3.897) 7.173 1.001 ( 10.495 6.350 0.911) 12.300 1.084 ( 6.775 6.523 2.413) 9.709 1.255 ( -2.144 1.018 -3.930) 4.591 1.425 ( -0.822 -2.119 -2.419) 3.319 1.475 ( -0.375 -0.182 -1.894) 1.939 1.541 ( -1.417 0.011 1.766) 2.264 1.675 ( 1.301 1.172 0.402) 1.797 1.741 ( -1.571 -1.009 1.377) 2.320 1.819 ( -3.855 0.726 2.357) 4.576 1.881 ( -0.085 2.518 1.525) 2.945 1.921 ( -1.195 2.004 -0.156) 2.338 1.978 ( 0.158 1.068 1.506) 1.853 2.048 ( 3.702 0.626 0.299) 3.767 2.121 ( 3.661 0.872 -1.648) 4.109 2.164 ( 0.908 -1.312 -1.117) 1.948 2.229 ( 0.833 -0.170 -1.870) 2.055 2.256 ( 0.743 -0.952 -1.532) 1.950 2.287 ( -0.973 -2.073 -0.658) 2.382 2.322 ( -1.709 -1.052 -0.092) 2.009 2.377 ( -2.761 -1.356 -1.166) 3.289 2.426 ( -2.112 -0.064 -0.780) 2.253 2.484 ( -0.889 0.868 -0.799) 1.477 2.502 ( 1.448 -0.252 -0.638) 1.602 2.561 ( -1.804 -0.571 0.743) 2.033 2.626 ( -2.030 4.619 -1.102) 5.164 2.689 ( 5.393 3.058 3.330) 7.037 2.735 ( 1.202 1.581 1.346) 2.399 2.779 ( 1.157 2.811 -0.024) 3.040 2.864 ( -1.179 -1.734 -0.370) 2.129 3.015 ( 0.327 0.550 1.972) 2.074 3.070 ( 0.544 -1.686 -0.087) 1.773 3.107 ( 4.005 -0.304 0.816) 4.098 3.291 ( 1.800 1.410 -1.085) 2.531 3.418 ( -0.682 1.043 0.502) 1.344 3.495 ( -1.462 -0.491 2.033) 2.551 3.586 ( 1.476 -0.481 0.735) 1.718 3.659 ( -0.657 0.669 0.646) 1.138 3.714 ( 2.047 -0.965 0.724) 2.376 3.773 ( 0.286 -2.257 -0.790) 2.408 3.857 ( 2.406 0.657 -0.716) 2.595 3.895 ( 3.234 3.848 -1.130) 5.152 4.049 ( 2.729 0.975 1.873) 3.450 4.122 ( 1.292 2.719 -0.613) 3.073 4.421 ( 1.473 0.425 0.357) 1.574 4.544 ( -0.111 1.495 -0.494) 1.579 4.646 ( 2.023 -0.295 1.397) 2.476 4.701 ( 0.539 -0.472 2.129) 2.246 4.891 ( 1.476 1.137 -1.525) 2.407 5.135 ( 1.031 0.145 -3.845) 3.984 5.235 ( 4.013 -3.798 1.075) 5.629 5.434 ( 8.580 3.630 2.736) 9.710 5.640 ( 9.415 0.814 0.549) 9.466 5.805 ( -1.271 3.673 -5.256) 6.537 6.440 ( 1.132 3.963 1.423) 4.360 6.556 ( 7.934 6.450 2.662) 10.566 6.654 ( -2.887 2.223 -2.406) 4.367 6.973 ( 2.448 2.871 -3.230) 4.966 7.093 ( 6.888 2.867 4.403) 8.663 7.374 ( 0.338 -3.548 0.916) 3.680 7.537 ( -5.077 1.150 -3.168) 6.093 7.644 ( -0.123 -4.466 -4.085) 6.054 7.847 ( -5.376 -0.190 -0.033) 5.380 7.883 ( -5.793 0.809 1.335) 5.999 8.023 ( -0.723 -1.408 2.216) 2.723 8.145 ( -0.072 3.480 1.846) 3.940 8.243 ( 1.840 -0.105 2.042) 2.751 8.304 ( -0.475 -0.021 -0.543) 0.722 8.493 ( -1.318 0.367 -0.744) 1.557 8.538 ( -2.686 1.912 -3.500) 4.809 8.708 ( -2.166 -1.468 0.174) 2.623 8.774 ( -1.544 -1.175 -0.049) 1.941 9.111 ( -2.230 -0.386 2.729) 3.545 9.221 ( -3.612 -0.026 1.441) 3.889 9.428 ( -0.387 -1.871 -0.662) 2.022 9.468 ( -0.459 -0.536 0.255) 0.750 9.567 ( 0.969 -0.371 0.080) 1.041 9.598 ( 0.497 0.420 0.638) 0.911 9.871 ( 0.536 -0.727 -0.398) 0.987 9.892 ( -0.197 -0.144 -0.582) 0.631 10.126 ( 1.287 -0.659 -0.534) 1.542 10.149 ( 0.995 0.151 -0.878) 1.336 12.202 ( 1.285 -1.479 4.449) 4.861 12.664 ( -11.154 -6.079 -5.694) 13.921 15.501 ( -0.254 1.199 3.290) 3.511 15.699 ( -6.501 4.298 -1.333) 7.906 16.581 ( 0.073 -0.201 2.191) 2.202 16.607 ( -1.825 -0.976 3.183) 3.797 17.116 ( 6.714 -1.682 -1.895) 7.176 17.269 ( 0.416 0.049 -3.880) 3.902 ======================= Grid point 59 (24/48) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 2.900 -0.114 1.491) 3.263 1.044 ( -3.931 0.354 -0.403) 3.968 1.238 ( 6.205 0.951 -6.512) 9.045 1.322 ( 5.517 3.303 -3.366) 7.258 1.401 ( -1.372 -1.517 -2.432) 3.178 1.474 ( -0.530 0.991 -0.452) 1.211 1.507 ( 1.002 1.081 0.335) 1.512 1.623 ( -5.911 3.154 -2.512) 7.155 1.716 ( -0.174 -0.254 2.023) 2.046 1.766 ( -1.475 1.218 1.235) 2.276 1.848 ( -0.733 0.979 3.943) 4.129 1.881 ( -1.926 1.785 3.071) 4.040 2.028 ( 2.756 -1.754 -1.348) 3.534 2.108 ( 0.736 -2.065 -0.220) 2.203 2.140 ( 1.218 0.855 -1.706) 2.264 2.205 ( 1.353 -2.468 -1.534) 3.205 2.224 ( -1.135 0.188 -0.390) 1.215 2.243 ( -1.347 -1.253 -0.823) 2.016 2.295 ( -0.588 -0.475 -0.235) 0.792 2.317 ( 1.353 -1.729 -0.734) 2.315 2.345 ( 0.977 0.759 -1.072) 1.637 2.408 ( -0.866 0.990 -1.696) 2.146 2.468 ( 0.303 -0.193 -0.003) 0.360 2.508 ( -2.604 0.100 -0.753) 2.713 2.534 ( 1.146 2.096 -1.467) 2.803 2.574 ( -1.910 3.472 -1.266) 4.160 2.733 ( 0.677 -0.777 1.080) 1.492 2.782 ( -1.323 0.716 0.064) 1.506 2.817 ( 2.281 2.025 1.190) 3.274 2.837 ( -0.253 0.086 0.863) 0.904 3.059 ( 2.476 0.782 0.413) 2.629 3.085 ( 0.712 -0.799 -0.084) 1.073 3.199 ( 4.929 1.339 3.260) 6.060 3.290 ( -1.853 2.116 0.888) 2.949 3.413 ( 0.258 0.488 1.502) 1.600 3.451 ( -2.278 0.254 3.366) 4.072 3.606 ( 0.471 -1.247 0.432) 1.401 3.644 ( -0.572 -0.055 1.271) 1.395 3.747 ( 0.985 -1.744 0.066) 2.004 3.776 ( -0.066 -2.149 0.339) 2.177 3.922 ( 3.053 0.527 -1.784) 3.575 3.955 ( 1.868 2.457 -1.999) 3.677 4.075 ( 0.441 0.980 0.669) 1.266 4.110 ( -2.170 1.942 -1.100) 3.113 4.471 ( 3.026 1.168 -0.150) 3.247 4.529 ( -1.554 1.876 -0.931) 2.607 4.677 ( 1.068 -0.570 1.893) 2.247 4.704 ( -0.377 0.087 2.239) 2.272 4.957 ( 4.871 1.216 -3.226) 5.968 5.074 ( -5.455 0.966 -6.404) 8.468 5.328 ( 5.269 -2.038 3.399) 6.593 5.477 ( -4.146 -1.160 2.490) 4.973 5.811 ( 6.533 2.182 -0.885) 6.945 5.904 ( 5.477 3.695 -0.612) 6.635 6.483 ( 2.941 3.159 0.218) 4.322 6.576 ( -3.654 3.242 -1.061) 4.998 6.743 ( 8.188 5.825 2.736) 10.414 6.915 ( -5.488 6.629 1.245) 8.695 7.278 ( 7.928 -0.766 -0.200) 7.967 7.400 ( -3.150 -1.268 -1.348) 3.654 7.485 ( 5.746 -0.453 1.827) 6.046 7.632 ( -1.751 -2.966 -1.372) 3.707 7.705 ( -7.491 -0.423 2.090) 7.789 7.753 ( -4.855 -0.094 0.399) 4.873 8.043 ( 2.422 -0.828 0.473) 2.602 8.107 ( -3.054 0.744 0.865) 3.260 8.298 ( 2.874 -0.227 -0.091) 2.885 8.325 ( 1.892 1.278 -0.949) 2.472 8.448 ( -4.374 0.499 -0.135) 4.405 8.461 ( -1.634 0.520 0.379) 1.757 8.691 ( 0.025 -1.343 -2.006) 2.414 8.749 ( -0.801 0.207 -0.585) 1.014 9.095 ( 0.579 -0.276 1.557) 1.684 9.152 ( -2.715 0.450 1.389) 3.083 9.421 ( -0.221 -1.733 -0.525) 1.825 9.459 ( -0.249 -0.611 0.257) 0.708 9.580 ( 0.345 -0.169 -0.015) 0.384 9.605 ( 0.139 0.423 0.473) 0.650 9.879 ( 0.337 -0.563 -0.208) 0.688 9.886 ( -0.336 -0.414 -0.293) 0.609 10.150 ( 0.826 -0.390 -0.759) 1.188 10.161 ( 0.136 -0.049 -0.821) 0.834 12.270 ( 5.591 -2.667 0.827) 6.250 12.435 ( -10.080 -4.304 -2.792) 11.310 15.516 ( 1.833 1.392 1.734) 2.882 15.584 ( -4.450 2.336 0.313) 5.035 16.573 ( -0.434 -1.216 2.347) 2.679 16.584 ( -0.573 -0.733 2.573) 2.736 17.226 ( 3.746 -0.240 -2.423) 4.468 17.271 ( -0.707 0.327 -3.072) 3.170 ======================= Grid point 63 (25/48) ======================= q-point: ( 0.00 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 0.000 6.101 6.588) 8.979 0.973 ( 0.000 4.706 10.451) 11.461 1.019 ( 0.000 16.380 2.343) 16.547 1.307 ( 0.000 1.903 -2.089) 2.826 1.417 ( 0.000 -1.353 -1.723) 2.190 1.484 ( 0.000 -1.908 -0.054) 1.909 1.503 ( 0.000 0.658 -1.076) 1.261 1.647 ( 0.000 1.047 1.105) 1.522 1.778 ( 0.000 -1.600 3.214) 3.590 1.779 ( 0.000 1.348 -0.566) 1.462 1.862 ( 0.000 3.099 2.572) 4.027 1.994 ( 0.000 0.396 -6.726) 6.738 2.026 ( 0.000 -4.079 -2.263) 4.664 2.056 ( 0.000 -1.213 -2.950) 3.189 2.121 ( 0.000 2.883 1.352) 3.184 2.180 ( 0.000 3.638 0.171) 3.642 2.184 ( 0.000 -2.138 -1.301) 2.503 2.212 ( 0.000 -1.997 -2.823) 3.458 2.300 ( 0.000 4.149 1.317) 4.353 2.339 ( 0.000 0.897 3.437) 3.552 2.358 ( 0.000 -1.838 1.970) 2.694 2.439 ( 0.000 2.970 3.575) 4.648 2.446 ( 0.000 -1.808 -1.531) 2.369 2.578 ( 0.000 0.832 -2.192) 2.345 2.608 ( 0.000 0.243 -1.594) 1.612 2.668 ( 0.000 2.784 1.787) 3.308 2.751 ( 0.000 -1.250 -1.865) 2.245 2.770 ( 0.000 1.200 -0.317) 1.241 2.813 ( 0.000 3.773 0.825) 3.862 2.930 ( 0.000 0.919 -0.650) 1.126 2.976 ( 0.000 0.146 2.397) 2.402 3.001 ( 0.000 -1.529 -2.045) 2.553 3.043 ( 0.000 0.018 -1.403) 1.403 3.303 ( 0.000 4.386 -3.014) 5.322 3.463 ( 0.000 -0.124 0.254) 0.283 3.474 ( 0.000 1.340 3.589) 3.831 3.503 ( 0.000 -3.574 1.208) 3.773 3.595 ( 0.000 0.251 0.082) 0.264 3.736 ( 0.000 -0.817 -0.481) 0.948 3.771 ( 0.000 -1.164 -2.648) 2.892 3.773 ( 0.000 2.344 1.327) 2.693 3.855 ( 0.000 2.596 -0.553) 2.655 4.057 ( 0.000 4.414 3.054) 5.368 4.228 ( 0.000 5.782 -0.474) 5.802 4.258 ( 0.000 -5.645 2.344) 6.112 4.496 ( 0.000 -3.301 -2.336) 4.044 4.606 ( 0.000 3.141 3.536) 4.730 4.721 ( 0.000 1.533 0.709) 1.689 4.874 ( 0.000 1.380 1.157) 1.801 4.924 ( 0.000 -0.536 -1.282) 1.390 5.017 ( 0.000 -2.203 -1.647) 2.751 5.292 ( 0.000 0.804 -3.793) 3.877 5.653 ( 0.000 4.162 -0.100) 4.163 6.006 ( 0.000 2.891 -0.082) 2.892 6.462 ( 0.000 5.914 1.038) 6.004 6.640 ( 0.000 10.794 2.368) 11.050 6.773 ( 0.000 0.562 -3.482) 3.527 6.828 ( 0.000 3.298 0.966) 3.436 7.014 ( 0.000 3.785 3.674) 5.275 7.446 ( 0.000 1.123 -1.121) 1.586 7.483 ( 0.000 -3.685 -0.369) 3.704 7.642 ( 0.000 -5.219 -3.875) 6.500 7.961 ( 0.000 0.233 0.354) 0.424 8.068 ( 0.000 1.186 1.757) 2.120 8.131 ( 0.000 0.920 1.408) 1.682 8.180 ( 0.000 -0.727 -0.247) 0.767 8.194 ( 0.000 1.681 -1.027) 1.970 8.333 ( 0.000 2.282 -4.585) 5.122 8.486 ( 0.000 -0.568 -0.640) 0.856 8.599 ( 0.000 1.269 -0.396) 1.329 8.758 ( 0.000 -1.653 0.492) 1.724 8.796 ( 0.000 -1.382 0.706) 1.552 9.191 ( 0.000 -1.183 3.488) 3.683 9.315 ( 0.000 -1.012 2.173) 2.397 9.377 ( 0.000 -1.638 -1.104) 1.976 9.460 ( 0.000 -0.924 0.923) 1.306 9.529 ( 0.000 -0.046 -0.823) 0.824 9.580 ( 0.000 -0.899 -0.253) 0.934 9.829 ( 0.000 0.462 0.548) 0.716 9.893 ( 0.000 0.115 -0.783) 0.791 10.078 ( 0.000 -0.512 0.120) 0.526 10.116 ( 0.000 -0.178 -0.519) 0.548 12.202 ( 0.000 1.042 4.944) 5.052 12.722 ( 0.000 -11.895 -6.468) 13.539 15.562 ( 0.000 1.436 5.735) 5.912 16.099 ( 0.000 5.484 -8.871) 10.429 16.570 ( 0.000 1.712 1.578) 2.328 16.716 ( 0.000 -2.079 -1.595) 2.621 16.717 ( 0.000 -1.826 9.012) 9.195 17.238 ( 0.000 -1.627 -4.823) 5.090 ======================= Grid point 64 (26/48) ======================= q-point: ( 0.14 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 3.538 3.232 5.963) 7.650 1.025 ( 5.294 9.470 1.813) 11.000 1.118 ( 6.266 8.466 4.653) 11.515 1.306 ( -0.086 2.321 -2.902) 3.717 1.417 ( -0.373 -1.069 -1.239) 1.678 1.476 ( -0.820 -0.886 -2.235) 2.540 1.518 ( 1.262 -0.051 1.922) 2.300 1.657 ( 1.522 1.458 1.274) 2.463 1.753 ( -1.403 -0.961 1.928) 2.571 1.795 ( 1.306 -0.603 0.054) 1.439 1.895 ( 2.732 0.431 1.703) 3.248 1.980 ( -1.526 0.434 -2.581) 3.030 2.034 ( -0.693 -3.026 -0.277) 3.117 2.059 ( 0.293 -0.260 -2.198) 2.233 2.112 ( -2.388 1.300 -1.499) 3.105 2.144 ( -0.676 1.768 -1.524) 2.430 2.187 ( 0.647 -2.529 -1.723) 3.128 2.230 ( 1.280 1.323 -0.907) 2.052 2.289 ( -2.461 -2.336 2.589) 4.267 2.332 ( 1.457 5.314 1.549) 5.724 2.376 ( -0.125 -1.564 0.916) 1.817 2.447 ( 0.147 -1.807 -1.165) 2.155 2.482 ( 3.594 3.104 3.224) 5.740 2.536 ( -4.438 1.064 -2.144) 5.042 2.590 ( -0.834 0.110 -0.609) 1.039 2.686 ( 1.118 1.699 0.808) 2.188 2.742 ( 0.348 1.079 0.075) 1.136 2.758 ( -1.602 2.078 -1.096) 2.844 2.834 ( 0.868 2.950 -0.849) 3.190 2.885 ( -3.540 0.919 -0.368) 3.676 2.998 ( 1.629 -0.121 2.434) 2.931 3.007 ( 3.178 0.728 -0.269) 3.271 3.044 ( -0.097 -1.196 -0.732) 1.406 3.298 ( 0.632 3.656 -2.026) 4.228 3.453 ( -0.654 -0.082 0.037) 0.661 3.479 ( -1.201 -2.974 1.631) 3.598 3.536 ( 3.360 -0.001 2.007) 3.913 3.632 ( 2.605 -0.365 -0.147) 2.634 3.709 ( -1.636 -0.028 -0.101) 1.639 3.741 ( -1.261 -1.385 -1.004) 2.125 3.834 ( 2.962 1.453 0.055) 3.299 3.888 ( 2.966 2.201 -0.695) 3.758 4.062 ( 0.857 4.055 2.841) 5.025 4.208 ( -1.210 4.707 -0.268) 4.867 4.332 ( 5.579 -3.141 1.453) 6.565 4.527 ( 2.276 -1.503 -2.357) 3.604 4.614 ( 1.138 1.932 3.145) 3.863 4.707 ( -1.150 1.152 1.146) 1.991 4.907 ( 0.774 1.895 -1.350) 2.452 4.979 ( 6.950 -1.156 3.011) 7.662 5.083 ( 4.788 -2.636 -3.118) 6.293 5.338 ( 5.720 1.167 -3.806) 6.969 5.629 ( -1.390 4.318 1.197) 4.692 5.954 ( -4.238 2.734 -0.423) 5.061 6.514 ( 4.402 6.048 1.438) 7.617 6.626 ( -0.353 9.589 0.772) 9.627 6.768 ( -1.564 2.326 0.771) 2.907 6.885 ( 5.951 1.926 -4.072) 7.463 7.066 ( 4.629 4.465 4.150) 7.655 7.408 ( -3.398 1.744 -0.861) 3.915 7.502 ( 1.255 -4.780 -0.283) 4.950 7.615 ( -2.268 -3.806 -3.574) 5.692 7.939 ( -2.274 0.512 -0.539) 2.392 8.017 ( -4.680 0.633 1.307) 4.900 8.068 ( -4.219 1.009 1.085) 4.472 8.160 ( 0.824 0.466 2.078) 2.284 8.262 ( 2.847 1.318 -1.187) 3.355 8.315 ( -2.122 0.970 -3.421) 4.141 8.497 ( 0.473 -0.719 -0.422) 0.959 8.599 ( 0.065 1.326 -1.758) 2.203 8.736 ( -2.368 -1.488 0.282) 2.811 8.768 ( -1.925 -1.425 1.178) 2.669 9.157 ( -2.795 -0.838 3.079) 4.242 9.285 ( -2.366 0.019 1.449) 2.775 9.384 ( 0.283 -2.321 -0.544) 2.400 9.456 ( -0.349 -1.069 0.938) 1.464 9.540 ( 1.068 0.058 -0.672) 1.263 9.585 ( 0.490 -0.666 -0.044) 0.828 9.841 ( 0.868 -0.132 0.196) 0.899 9.894 ( -0.010 0.049 -0.808) 0.809 10.087 ( 0.865 -0.573 0.087) 1.042 10.128 ( 1.004 -0.099 -0.602) 1.175 12.190 ( -1.055 0.610 4.479) 4.642 12.658 ( -5.900 -11.065 -5.840) 13.833 15.547 ( -1.132 1.360 5.206) 5.498 15.980 ( -9.196 4.842 -5.285) 11.659 16.580 ( 0.092 0.429 1.730) 1.784 16.635 ( -2.484 -0.588 3.174) 4.073 16.890 ( 9.921 -2.118 0.994) 10.193 17.246 ( 0.870 -0.932 -4.700) 4.870 ======================= Grid point 65 (27/48) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 3.017 0.830 4.793) 5.724 1.129 ( 0.038 2.043 -0.170) 2.050 1.201 ( 4.415 6.968 -2.737) 8.691 1.310 ( 1.014 2.469 -4.089) 4.883 1.398 ( -0.313 0.849 0.262) 0.942 1.471 ( 0.015 -0.182 -2.182) 2.189 1.551 ( 1.189 1.474 2.778) 3.362 1.697 ( 1.386 0.621 0.325) 1.554 1.722 ( -0.822 -0.777 1.893) 2.205 1.807 ( -1.320 -1.114 1.273) 2.146 1.915 ( -1.066 1.000 -0.833) 1.682 1.977 ( -1.022 1.546 2.045) 2.760 1.993 ( -2.562 0.065 -0.568) 2.625 2.022 ( -0.071 -1.846 -0.021) 1.847 2.113 ( 1.836 -2.426 -0.351) 3.062 2.136 ( -0.055 -0.742 -1.488) 1.664 2.202 ( 0.151 -2.525 -2.132) 3.308 2.224 ( -1.054 -1.706 -0.338) 2.034 2.289 ( 1.961 2.092 0.457) 2.904 2.349 ( -0.901 1.273 2.462) 2.914 2.358 ( -0.224 1.584 -0.973) 1.872 2.423 ( -3.475 -0.169 -1.396) 3.748 2.449 ( -0.372 -1.645 -0.148) 1.693 2.539 ( -0.200 0.327 1.429) 1.479 2.575 ( 0.042 2.084 -1.940) 2.848 2.699 ( -0.814 -0.232 -1.074) 1.368 2.712 ( -1.483 1.305 0.074) 1.977 2.794 ( 3.242 2.770 0.502) 4.294 2.821 ( 0.523 0.432 0.115) 0.688 2.867 ( -0.960 3.051 -1.059) 3.369 3.026 ( -0.260 -2.151 -0.084) 2.169 3.038 ( 1.706 0.833 0.327) 1.927 3.118 ( 6.499 2.497 3.339) 7.722 3.329 ( 1.474 1.996 -1.118) 2.722 3.440 ( -0.676 0.680 -0.135) 0.968 3.463 ( -0.403 -2.611 2.695) 3.774 3.581 ( 1.000 0.074 0.939) 1.374 3.664 ( -0.643 -0.430 0.692) 1.038 3.692 ( 0.879 -0.827 0.021) 1.207 3.725 ( -0.114 -1.834 -0.798) 2.003 3.883 ( 2.219 1.829 0.118) 2.878 3.955 ( 2.728 1.142 -1.279) 3.222 4.091 ( 1.493 2.613 1.853) 3.534 4.181 ( -1.477 2.472 -0.724) 2.969 4.442 ( 4.166 1.524 0.870) 4.520 4.571 ( 2.216 0.676 -1.649) 2.844 4.643 ( 0.286 0.139 1.456) 1.491 4.694 ( 0.650 -0.131 2.105) 2.207 4.927 ( 1.758 1.961 -0.213) 2.642 5.098 ( 2.382 -2.851 -0.523) 3.752 5.187 ( 4.998 -0.705 0.424) 5.065 5.486 ( 3.226 -0.159 2.277) 3.952 5.681 ( 8.980 3.741 0.406) 9.736 5.893 ( 0.782 3.804 -3.701) 5.365 6.577 ( 0.969 8.043 2.087) 8.366 6.677 ( 3.677 3.609 -0.050) 5.152 6.748 ( 1.989 7.219 -0.799) 7.530 7.029 ( 6.755 1.384 -6.288) 9.332 7.177 ( 4.381 4.881 3.343) 7.362 7.339 ( -1.055 1.181 1.337) 2.072 7.500 ( -2.458 -5.471 -2.477) 6.490 7.566 ( -1.671 -1.304 -0.933) 2.316 7.861 ( -5.713 0.969 -0.801) 5.850 7.905 ( -5.740 1.213 1.646) 6.093 7.998 ( -1.512 -0.790 1.065) 2.012 8.196 ( 1.306 1.094 1.704) 2.409 8.235 ( -3.315 -0.477 -1.375) 3.621 8.317 ( 1.928 0.994 -0.201) 2.179 8.493 ( -0.836 -0.439 -0.242) 0.975 8.576 ( -3.720 1.076 -1.231) 4.063 8.673 ( -1.940 -1.271 -0.381) 2.350 8.744 ( -0.623 -1.594 0.587) 1.810 9.104 ( -1.713 -0.156 1.773) 2.470 9.226 ( -3.247 0.457 0.442) 3.309 9.386 ( 0.020 -2.039 0.070) 2.040 9.445 ( -0.663 -1.298 0.971) 1.751 9.565 ( 1.125 0.080 -0.363) 1.185 9.599 ( 0.723 -0.223 0.021) 0.757 9.856 ( 0.542 -0.566 -0.064) 0.786 9.889 ( -0.525 -0.171 -0.648) 0.851 10.113 ( 1.474 -0.571 -0.103) 1.584 10.149 ( 0.876 -0.085 -0.696) 1.122 12.173 ( -0.108 -0.746 3.094) 3.185 12.498 ( -8.867 -8.869 -4.109) 13.197 15.528 ( -0.349 1.135 3.827) 4.007 15.786 ( -8.806 3.285 -1.861) 9.581 16.561 ( -1.392 -1.425 2.630) 3.299 16.596 ( -1.692 -0.184 1.891) 2.544 17.088 ( 8.524 -0.747 -1.225) 8.643 17.272 ( 1.345 0.293 -4.150) 4.373 ======================= Grid point 66 (28/48) ======================= q-point: ( 0.43 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 2.679 -0.042 2.582) 3.721 1.047 ( -4.952 -0.103 0.688) 5.001 1.269 ( 1.327 1.636 -4.735) 5.182 1.343 ( 0.406 -0.986 -5.690) 5.789 1.417 ( 1.461 2.644 0.920) 3.158 1.490 ( 1.125 0.767 -0.730) 1.545 1.564 ( 2.471 4.186 0.105) 4.862 1.675 ( -3.711 1.266 -2.869) 4.859 1.728 ( 0.393 1.158 2.797) 3.052 1.780 ( -0.051 0.142 0.995) 1.006 1.871 ( -2.239 1.015 3.196) 4.032 1.900 ( -2.835 0.165 2.667) 3.896 2.006 ( 2.237 -0.748 0.555) 2.423 2.041 ( -0.309 -2.755 -0.168) 2.778 2.133 ( 0.428 -2.266 -2.771) 3.605 2.146 ( -0.113 -2.664 -0.722) 2.762 2.204 ( 0.895 -1.567 -0.803) 1.975 2.229 ( 0.638 -0.642 -0.266) 0.943 2.300 ( -0.542 2.192 0.291) 2.277 2.311 ( -1.477 0.315 1.300) 1.992 2.381 ( 1.897 1.258 0.383) 2.308 2.408 ( 0.126 -0.337 -1.113) 1.170 2.449 ( 0.981 -0.861 0.221) 1.324 2.497 ( -2.751 -0.826 -0.168) 2.878 2.599 ( 1.839 2.784 -2.725) 4.308 2.647 ( -2.637 2.917 -2.350) 4.581 2.720 ( 1.219 -0.673 0.932) 1.675 2.790 ( -2.792 -0.503 0.272) 2.850 2.847 ( 1.038 1.826 0.032) 2.100 2.864 ( 0.650 2.305 0.168) 2.401 3.033 ( 0.745 -2.597 -0.781) 2.812 3.063 ( 0.311 -1.740 -0.526) 1.844 3.259 ( 6.094 3.724 3.063) 7.771 3.342 ( -0.451 2.282 -0.199) 2.335 3.424 ( -1.059 0.442 1.305) 1.738 3.446 ( -0.897 -0.816 3.231) 3.451 3.592 ( 0.308 0.025 0.980) 1.028 3.642 ( -0.818 -0.267 1.470) 1.704 3.710 ( 0.438 -1.374 -0.262) 1.466 3.731 ( 0.346 -1.829 -0.090) 1.863 3.936 ( 2.645 0.915 -0.465) 2.837 3.982 ( -0.462 0.217 -0.839) 0.982 4.112 ( 0.771 1.861 -0.572) 2.094 4.147 ( -1.572 1.289 -1.628) 2.605 4.511 ( 2.992 2.492 1.111) 4.049 4.578 ( -2.087 2.384 0.265) 3.179 4.660 ( 1.885 -0.997 0.676) 2.237 4.706 ( -0.190 0.008 1.249) 1.263 4.985 ( 3.309 1.279 -0.575) 3.593 5.093 ( -2.240 0.649 -3.070) 3.855 5.283 ( 5.592 -2.249 6.649) 8.974 5.421 ( -6.758 -3.310 6.729) 10.095 5.900 ( 7.918 5.194 -4.338) 10.416 5.987 ( 4.466 3.887 -4.160) 7.236 6.599 ( 1.353 7.179 0.347) 7.313 6.672 ( -1.647 5.073 1.220) 5.471 6.885 ( 7.016 7.134 -2.852) 10.404 7.075 ( -2.901 7.235 -1.588) 7.955 7.242 ( 4.424 -2.486 -4.053) 6.494 7.389 ( -2.674 0.241 -1.613) 3.132 7.457 ( 5.408 -1.755 1.569) 5.898 7.552 ( -0.622 -2.983 0.720) 3.131 7.730 ( -5.459 2.089 1.824) 6.124 7.771 ( -5.739 1.570 1.917) 6.251 8.023 ( 3.217 -0.977 -0.618) 3.419 8.112 ( -5.096 -0.403 -1.919) 5.461 8.288 ( 4.246 -0.589 2.766) 5.102 8.348 ( 0.578 0.508 0.841) 1.140 8.456 ( -3.936 0.213 -0.198) 3.947 8.477 ( -2.241 0.876 1.255) 2.713 8.662 ( 0.053 -1.166 -2.241) 2.526 8.735 ( -0.254 -1.584 0.251) 1.624 9.095 ( 0.707 0.339 0.098) 0.790 9.160 ( -2.610 0.261 -0.046) 2.623 9.388 ( 0.102 -1.262 0.330) 1.308 9.433 ( -0.385 -1.603 1.109) 1.987 9.584 ( 0.594 0.371 -0.338) 0.778 9.609 ( 0.150 -0.005 0.158) 0.218 9.866 ( 0.413 -0.613 -0.160) 0.756 9.876 ( -0.572 -0.475 -0.337) 0.816 10.141 ( 1.084 -0.379 -0.444) 1.231 10.158 ( -0.079 -0.232 -0.576) 0.626 12.204 ( 3.439 -3.039 0.912) 4.679 12.321 ( -7.563 -5.954 -1.663) 9.769 15.546 ( 2.243 1.169 2.054) 3.259 15.632 ( -5.785 1.833 0.307) 6.077 16.542 ( -0.291 -1.463 2.210) 2.667 16.563 ( -1.243 -1.153 2.093) 2.694 17.228 ( 4.743 0.442 -2.367) 5.319 17.284 ( -0.737 0.833 -3.278) 3.461 ======================= Grid point 70 (29/48) ======================= q-point: ( 0.00 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.000 1.508 5.585) 5.785 1.044 ( 0.000 1.442 5.157) 5.354 1.285 ( 0.000 7.658 -1.211) 7.753 1.368 ( 0.000 3.141 -1.275) 3.390 1.381 ( 0.000 -1.514 -3.287) 3.619 1.443 ( 0.000 -2.044 0.805) 2.197 1.510 ( 0.000 0.057 -0.259) 0.265 1.665 ( 0.000 0.600 1.641) 1.747 1.745 ( 0.000 -1.081 2.356) 2.592 1.788 ( 0.000 0.199 -0.897) 0.919 1.881 ( 0.000 -1.340 -0.666) 1.496 1.947 ( 0.000 -0.679 0.456) 0.818 2.004 ( 0.000 0.777 -4.449) 4.516 2.029 ( 0.000 -1.351 -3.117) 3.397 2.135 ( 0.000 0.474 -1.701) 1.765 2.149 ( 0.000 -0.795 -2.564) 2.684 2.197 ( 0.000 -0.109 -1.509) 1.513 2.213 ( 0.000 -3.911 -0.628) 3.961 2.299 ( 0.000 4.616 -1.599) 4.885 2.330 ( 0.000 -0.741 2.119) 2.245 2.364 ( 0.000 -1.295 0.045) 1.296 2.419 ( 0.000 -0.681 -2.336) 2.433 2.517 ( 0.000 -2.361 0.979) 2.556 2.614 ( 0.000 3.426 1.004) 3.570 2.637 ( 0.000 1.668 -2.101) 2.683 2.710 ( 0.000 1.129 1.959) 2.261 2.747 ( 0.000 0.652 -0.416) 0.774 2.769 ( 0.000 -0.592 -0.609) 0.849 2.877 ( 0.000 1.076 2.478) 2.701 2.926 ( 0.000 -0.487 -0.521) 0.713 3.006 ( 0.000 0.815 -1.673) 1.861 3.032 ( 0.000 0.725 -1.780) 1.922 3.090 ( 0.000 9.130 4.672) 10.256 3.335 ( 0.000 -7.455 1.096) 7.535 3.410 ( 0.000 2.325 -0.346) 2.350 3.464 ( 0.000 -1.556 -0.173) 1.566 3.499 ( 0.000 0.757 2.387) 2.505 3.596 ( 0.000 -0.106 0.210) 0.236 3.717 ( 0.000 -0.615 -0.845) 1.045 3.755 ( 0.000 -0.418 -2.774) 2.805 3.827 ( 0.000 2.096 1.251) 2.441 3.899 ( 0.000 1.248 -0.440) 1.323 4.120 ( 0.000 1.428 3.223) 3.526 4.152 ( 0.000 -3.430 3.103) 4.625 4.314 ( 0.000 2.124 -1.086) 2.385 4.436 ( 0.000 -1.787 -2.843) 3.358 4.669 ( 0.000 1.834 1.617) 2.445 4.756 ( 0.000 1.170 -0.033) 1.170 4.908 ( 0.000 1.678 0.409) 1.728 4.949 ( 0.000 2.614 -3.891) 4.688 4.970 ( 0.000 -2.001 -0.795) 2.153 5.230 ( 0.000 -4.581 -12.394) 13.214 5.800 ( 0.000 8.972 9.912) 13.369 5.985 ( 0.000 -5.278 6.749) 8.568 6.568 ( 0.000 3.318 -1.576) 3.673 6.758 ( 0.000 -1.181 -7.466) 7.559 6.837 ( 0.000 5.847 2.807) 6.485 6.896 ( 0.000 2.580 1.539) 3.005 7.129 ( 0.000 5.407 9.305) 10.762 7.384 ( 0.000 -4.723 5.039) 6.906 7.488 ( 0.000 1.333 -2.708) 3.019 7.551 ( 0.000 -2.338 -2.625) 3.515 7.965 ( 0.000 0.111 -0.727) 0.736 8.079 ( 0.000 0.085 1.374) 1.376 8.149 ( 0.000 0.606 0.346) 0.698 8.165 ( 0.000 -0.504 0.085) 0.511 8.208 ( 0.000 0.028 -2.425) 2.425 8.372 ( 0.000 1.081 -7.751) 7.826 8.473 ( 0.000 -0.489 1.170) 1.269 8.609 ( 0.000 -0.111 0.558) 0.569 8.738 ( 0.000 -0.304 0.164) 0.345 8.783 ( 0.000 -0.024 0.046) 0.052 9.175 ( 0.000 -0.370 3.905) 3.923 9.303 ( 0.000 -0.199 1.537) 1.550 9.347 ( 0.000 -0.890 -0.807) 1.202 9.442 ( 0.000 -0.541 0.451) 0.704 9.534 ( 0.000 0.635 -0.822) 1.039 9.556 ( 0.000 -1.220 -0.919) 1.527 9.837 ( 0.000 0.233 0.441) 0.498 9.894 ( 0.000 0.017 -0.740) 0.741 10.071 ( 0.000 -0.158 0.452) 0.479 10.112 ( 0.000 -0.140 -0.395) 0.419 12.265 ( 0.000 4.687 1.012) 4.795 12.481 ( 0.000 -9.567 -3.728) 10.268 15.583 ( 0.000 0.498 6.144) 6.164 16.174 ( 0.000 1.675 -8.975) 9.130 16.612 ( 0.000 2.115 0.604) 2.199 16.668 ( 0.000 -2.278 -0.619) 2.361 16.698 ( 0.000 -0.269 8.718) 8.723 17.215 ( 0.000 -0.551 -4.649) 4.682 ======================= Grid point 71 (30/48) ======================= q-point: ( 0.14 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 1.616 0.936 5.290) 5.610 1.104 ( 4.135 0.707 2.267) 4.769 1.304 ( 1.409 5.401 -2.981) 6.328 1.339 ( -1.685 1.268 -3.083) 3.735 1.415 ( 1.698 -0.932 -1.679) 2.564 1.467 ( 1.338 0.934 -0.258) 1.652 1.537 ( 2.783 1.312 1.368) 3.367 1.675 ( 1.012 0.290 2.721) 2.917 1.728 ( -1.579 -0.918 1.752) 2.530 1.778 ( 0.111 -0.663 -0.721) 0.985 1.890 ( 1.247 -0.943 -0.220) 1.579 1.956 ( 1.555 -0.968 -0.654) 1.945 2.008 ( -1.398 0.737 -1.698) 2.319 2.040 ( 0.273 -1.682 -1.356) 2.178 2.107 ( -1.686 -0.449 -2.636) 3.162 2.149 ( -2.871 0.262 -0.803) 2.993 2.158 ( 0.516 -0.685 -2.279) 2.435 2.227 ( -1.464 -1.892 2.047) 3.148 2.303 ( 1.346 1.687 -1.363) 2.553 2.341 ( 1.335 1.257 0.400) 1.877 2.385 ( 1.075 -0.796 -0.195) 1.351 2.417 ( -0.060 -0.885 -1.383) 1.643 2.508 ( -0.969 -1.517 0.992) 2.055 2.577 ( -3.133 0.529 -0.489) 3.215 2.619 ( -1.318 3.564 -0.442) 3.826 2.676 ( -2.035 -1.369 -0.256) 2.466 2.779 ( 0.457 0.813 -0.633) 1.128 2.799 ( 1.586 1.611 1.218) 2.567 2.871 ( 1.011 0.509 0.289) 1.168 2.888 ( -3.380 -0.548 -1.752) 3.847 3.010 ( 0.219 0.537 -0.960) 1.122 3.033 ( 0.575 -0.007 0.188) 0.605 3.117 ( 3.325 9.208 4.187) 10.648 3.325 ( -0.268 -6.451 0.905) 6.520 3.399 ( -0.281 1.984 0.273) 2.023 3.451 ( -0.785 -1.540 -0.286) 1.753 3.541 ( 3.062 0.262 1.951) 3.641 3.624 ( 2.031 -0.234 -0.258) 2.060 3.695 ( -1.563 -0.734 -0.101) 1.729 3.728 ( -1.716 -0.160 -1.899) 2.564 3.870 ( 3.064 1.387 0.680) 3.431 3.918 ( 1.547 0.668 -0.426) 1.738 4.119 ( 0.270 1.086 2.599) 2.829 4.269 ( 5.372 0.091 1.165) 5.498 4.283 ( 1.494 -0.108 0.238) 1.516 4.500 ( 4.802 -0.734 -2.694) 5.555 4.654 ( -1.107 1.229 1.987) 2.585 4.734 ( -1.970 0.849 0.235) 2.158 4.939 ( 0.321 1.260 -1.914) 2.314 4.996 ( 5.001 1.394 0.089) 5.193 5.031 ( 6.113 -1.418 -1.301) 6.409 5.297 ( 7.031 -3.191 -9.745) 12.433 5.764 ( -2.671 7.452 8.778) 11.820 5.944 ( -3.014 -3.904 4.918) 6.965 6.623 ( 4.697 3.618 -1.446) 6.102 6.754 ( -0.468 0.526 -3.488) 3.558 6.833 ( -0.148 3.996 1.512) 4.275 6.925 ( 3.418 1.958 -2.379) 4.602 7.190 ( 5.084 5.742 7.983) 11.070 7.386 ( 0.170 -5.105 3.803) 6.368 7.471 ( -2.861 3.030 -2.210) 4.717 7.537 ( -0.002 -3.236 -1.813) 3.709 7.942 ( -2.313 -0.142 -1.282) 2.648 8.037 ( -3.661 1.276 0.859) 3.971 8.073 ( -5.037 -0.592 -0.141) 5.074 8.171 ( 1.156 0.549 1.923) 2.310 8.260 ( 2.117 -0.563 -1.584) 2.703 8.342 ( -2.603 0.791 -6.863) 7.382 8.480 ( 0.406 -0.604 0.870) 1.134 8.608 ( -0.201 -0.143 -0.506) 0.563 8.715 ( -2.183 -0.460 0.880) 2.398 8.757 ( -2.124 0.081 0.181) 2.133 9.146 ( -2.259 -0.191 3.027) 3.782 9.298 ( -1.492 1.194 0.557) 1.990 9.335 ( -0.139 -2.162 0.115) 2.169 9.438 ( -0.464 -0.540 0.590) 0.924 9.545 ( 0.879 0.374 -0.393) 1.033 9.567 ( 1.053 -0.832 -0.954) 1.647 9.841 ( 0.317 0.033 0.288) 0.430 9.895 ( -0.087 0.013 -0.801) 0.806 10.079 ( 0.782 -0.200 0.470) 0.935 10.125 ( 1.081 -0.101 -0.472) 1.184 12.240 ( -2.185 4.079 1.068) 4.749 12.435 ( -4.234 -8.807 -3.215) 10.287 15.567 ( -1.309 0.439 5.596) 5.763 16.045 ( -10.013 1.433 -5.541) 11.533 16.579 ( -2.122 -0.225 3.077) 3.745 16.635 ( -1.468 0.230 0.537) 1.580 16.863 ( 10.834 -0.549 2.066) 11.043 17.234 ( 1.828 -0.240 -4.598) 4.953 ======================= Grid point 72 (31/48) ======================= q-point: ( 0.29 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 2.099 0.286 4.402) 4.886 1.135 ( -2.346 -0.208 0.198) 2.363 1.310 ( -0.003 0.894 -4.194) 4.288 1.328 ( -0.333 1.682 -4.975) 5.262 1.439 ( 1.592 0.733 -0.876) 1.959 1.487 ( 0.762 1.933 -0.391) 2.114 1.609 ( 2.786 3.058 2.235) 4.702 1.682 ( -0.638 -0.821 0.385) 1.109 1.709 ( 1.151 -1.328 1.365) 2.226 1.796 ( 0.291 -0.029 1.763) 1.787 1.934 ( 1.906 0.081 -0.515) 1.976 1.952 ( -2.975 -0.009 -0.497) 3.016 1.987 ( -1.895 -1.152 -1.452) 2.651 2.013 ( 0.143 -0.541 -0.128) 0.574 2.083 ( -0.641 -0.159 2.046) 2.150 2.101 ( -0.795 -1.638 0.804) 1.991 2.170 ( -0.188 -0.476 -2.359) 2.414 2.187 ( -0.250 -1.113 1.514) 1.896 2.331 ( 0.101 -0.188 0.859) 0.885 2.362 ( 0.727 2.127 -1.051) 2.481 2.384 ( -0.884 0.247 -0.535) 1.062 2.425 ( 0.380 -0.909 0.580) 1.143 2.455 ( -3.192 2.793 -0.294) 4.252 2.519 ( -1.905 -2.337 0.525) 3.060 2.612 ( 0.656 1.619 -1.233) 2.138 2.652 ( 0.061 -2.270 -0.410) 2.307 2.750 ( -1.582 0.914 0.370) 1.864 2.794 ( -2.102 -0.598 -2.316) 3.184 2.871 ( 1.959 2.608 0.313) 3.277 2.920 ( 2.042 0.473 -1.056) 2.348 2.996 ( -1.761 0.281 -0.177) 1.792 3.030 ( -0.767 -1.302 -0.408) 1.565 3.220 ( 5.691 6.006 3.376) 8.936 3.334 ( 1.200 -3.455 0.335) 3.673 3.416 ( 1.121 0.353 1.150) 1.644 3.442 ( 0.003 -0.754 -0.332) 0.824 3.589 ( 1.154 0.503 1.378) 1.866 3.645 ( -0.582 -0.924 0.392) 1.160 3.680 ( 0.639 -0.375 0.250) 0.782 3.705 ( -0.308 -0.259 -0.991) 1.070 3.926 ( 1.986 1.924 0.249) 2.776 3.956 ( 1.905 -0.768 -0.265) 2.071 4.128 ( 0.505 0.709 1.059) 1.371 4.218 ( -3.048 0.936 -0.743) 3.274 4.473 ( 8.370 1.012 0.924) 8.481 4.571 ( 1.337 -0.300 -0.368) 1.419 4.657 ( 0.894 1.116 0.491) 1.512 4.688 ( -1.192 -0.663 1.089) 1.746 4.955 ( 1.717 0.551 0.548) 1.885 5.055 ( 1.751 -1.075 -1.024) 2.296 5.198 ( 6.539 1.399 3.452) 7.525 5.435 ( 1.020 -2.908 1.904) 3.622 5.780 ( 7.707 4.091 -0.326) 8.731 5.930 ( 3.340 -0.219 -1.446) 3.646 6.713 ( 2.447 3.720 1.573) 4.723 6.746 ( 0.109 2.346 -0.306) 2.369 6.874 ( 5.164 3.371 -3.034) 6.873 7.032 ( 6.216 -0.199 -6.585) 9.058 7.288 ( 1.893 4.839 2.665) 5.840 7.383 ( -1.594 -2.401 0.561) 2.936 7.404 ( 0.385 0.816 1.512) 1.760 7.538 ( -0.850 -1.271 -0.798) 1.725 7.871 ( -4.407 0.053 -0.917) 4.502 7.930 ( -6.424 0.933 1.031) 6.573 7.993 ( -1.767 0.093 0.621) 1.876 8.207 ( 0.009 0.303 0.707) 0.769 8.219 ( -3.066 -0.866 -2.453) 4.021 8.332 ( 1.298 0.276 -0.568) 1.443 8.481 ( -0.441 -0.453 0.388) 0.742 8.576 ( -3.692 -0.519 -0.088) 3.729 8.669 ( -1.406 0.437 0.587) 1.585 8.714 ( -1.758 -0.985 0.340) 2.043 9.105 ( -1.179 0.158 1.076) 1.604 9.237 ( -3.709 0.455 -1.369) 3.980 9.349 ( 1.059 -1.132 1.562) 2.201 9.423 ( -0.906 -0.620 0.762) 1.336 9.567 ( 1.192 0.065 0.012) 1.194 9.593 ( 1.171 -0.238 -0.664) 1.367 9.848 ( 0.352 -0.192 0.039) 0.403 9.886 ( -0.740 -0.050 -0.698) 1.018 10.104 ( 1.527 -0.229 0.298) 1.573 10.147 ( 0.835 -0.082 -0.545) 1.000 12.188 ( -2.350 2.300 1.071) 3.458 12.323 ( -6.007 -6.701 -1.914) 9.201 15.544 ( -0.522 0.314 4.149) 4.193 15.830 ( -9.907 0.958 -2.125) 10.178 16.537 ( -1.655 -0.631 2.943) 3.435 16.592 ( -2.560 -0.144 0.944) 2.732 17.083 ( 9.549 0.025 -0.814) 9.584 17.280 ( 2.119 0.282 -4.180) 4.695 ======================= Grid point 73 (32/48) ======================= q-point: ( 0.43 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 2.432 0.054 3.046) 3.898 1.042 ( -4.926 -0.181 1.381) 5.119 1.297 ( -0.697 1.032 -3.994) 4.184 1.320 ( -0.466 -1.053 -4.671) 4.810 1.475 ( 0.876 2.363 0.747) 2.629 1.506 ( 0.934 0.380 0.036) 1.010 1.642 ( 1.991 1.768 -1.316) 2.970 1.684 ( -0.439 0.388 -1.177) 1.314 1.748 ( 1.565 0.645 2.195) 2.772 1.781 ( -0.672 -0.126 1.493) 1.642 1.883 ( -2.500 -0.065 1.316) 2.826 1.893 ( -2.995 -0.366 -0.145) 3.020 1.999 ( 1.200 0.349 0.418) 1.318 2.019 ( 0.069 0.269 1.175) 1.208 2.078 ( 0.117 -2.133 -1.174) 2.438 2.098 ( -0.459 -1.545 -0.267) 1.634 2.181 ( 1.532 -0.625 0.662) 1.782 2.206 ( 0.682 -1.025 1.453) 1.904 2.324 ( 0.130 0.986 1.697) 1.967 2.347 ( -1.511 0.803 0.143) 1.718 2.382 ( 0.634 0.764 -0.986) 1.399 2.413 ( -0.779 -0.733 0.187) 1.086 2.441 ( 0.641 0.340 0.707) 1.013 2.473 ( -2.251 -1.240 -0.423) 2.604 2.638 ( 1.521 1.225 -2.109) 2.875 2.669 ( 0.341 -1.031 -0.781) 1.337 2.729 ( 0.078 1.810 -0.498) 1.879 2.766 ( -0.952 -1.401 -0.412) 1.743 2.899 ( 0.438 2.740 -0.314) 2.793 2.929 ( -0.624 3.155 -0.612) 3.274 2.975 ( 0.079 -2.378 -0.597) 2.453 3.010 ( -0.835 -3.099 -0.414) 3.236 3.328 ( 4.237 2.474 1.588) 5.157 3.369 ( 1.273 -0.111 -0.258) 1.303 3.415 ( -0.504 -0.733 1.760) 1.972 3.438 ( -0.999 0.145 0.496) 1.124 3.602 ( 0.467 0.654 1.446) 1.654 3.628 ( -0.704 -0.833 1.329) 1.719 3.695 ( 0.556 -0.200 0.309) 0.667 3.706 ( 0.057 -0.541 0.084) 0.550 3.958 ( 1.303 0.968 0.067) 1.624 3.978 ( -0.077 -0.387 0.005) 0.395 4.137 ( 0.414 0.473 -1.107) 1.273 4.162 ( -1.940 0.255 -1.722) 2.606 4.563 ( 1.620 1.927 1.960) 3.190 4.607 ( -1.759 -0.058 2.063) 2.711 4.648 ( 3.602 0.158 -0.294) 3.618 4.704 ( -0.368 -0.175 -0.617) 0.739 5.014 ( 3.101 1.429 2.712) 4.361 5.083 ( 0.755 -1.496 1.894) 2.529 5.264 ( 1.449 0.812 5.791) 6.024 5.351 ( -5.541 -2.947 6.858) 9.297 5.995 ( 8.113 3.056 -6.326) 10.732 6.044 ( 4.327 1.040 -5.928) 7.413 6.734 ( 0.637 4.120 1.307) 4.369 6.755 ( 0.136 2.266 1.450) 2.694 7.014 ( 6.585 3.906 -5.143) 9.223 7.133 ( 0.672 -1.366 -6.364) 6.544 7.252 ( 0.142 3.216 -2.658) 4.175 7.355 ( -3.065 -2.351 -3.149) 4.984 7.474 ( 4.174 2.174 2.231) 5.209 7.518 ( -0.149 -0.769 0.831) 1.142 7.773 ( -3.889 1.508 1.630) 4.479 7.797 ( -5.167 0.485 2.198) 5.636 8.009 ( 2.865 -0.246 -0.891) 3.010 8.095 ( -5.239 -0.840 -3.804) 6.529 8.280 ( 3.840 -0.153 4.343) 5.799 8.343 ( -0.996 -0.548 2.551) 2.793 8.464 ( -1.076 0.409 0.052) 1.153 8.487 ( -3.023 0.037 1.228) 3.263 8.654 ( -0.338 0.583 -0.947) 1.162 8.689 ( -0.571 -2.279 0.285) 2.367 9.107 ( 1.259 0.491 -0.891) 1.619 9.162 ( -3.190 -0.069 -1.615) 3.576 9.372 ( 0.977 -0.238 1.292) 1.637 9.403 ( -0.934 -0.997 1.100) 1.754 9.592 ( 1.004 0.272 -0.012) 1.041 9.607 ( 0.077 -0.123 -0.161) 0.217 9.856 ( 0.443 -0.246 -0.163) 0.532 9.869 ( -0.794 -0.186 -0.397) 0.907 10.135 ( 1.309 -0.157 -0.099) 1.322 10.153 ( -0.280 -0.144 -0.411) 0.518 12.163 ( 0.335 -0.450 0.647) 0.856 12.211 ( -4.202 -3.706 -0.417) 5.618 15.561 ( 2.497 0.301 2.241) 3.369 15.656 ( -6.598 0.480 0.216) 6.619 16.519 ( 0.014 -0.592 2.301) 2.376 16.542 ( -1.936 -0.597 1.656) 2.617 17.240 ( 5.301 0.420 -2.329) 5.805 17.300 ( -0.658 0.523 -3.372) 3.475 ======================= Grid point 98 (33/48) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.000 0.000 17.304) 17.304 0.988 ( 0.000 0.000 18.943) 18.943 1.136 ( 0.000 0.000 -10.284) 10.284 1.233 ( 0.000 0.000 17.176) 17.176 1.314 ( 0.000 0.000 -11.861) 11.861 1.517 ( 0.000 0.000 -6.042) 6.042 1.623 ( 0.000 0.000 5.141) 5.141 1.624 ( 0.000 0.000 1.425) 1.425 1.648 ( 0.000 0.000 13.799) 13.799 1.704 ( 0.000 0.000 -8.709) 8.709 1.861 ( 0.000 0.000 3.371) 3.371 1.938 ( 0.000 0.000 -0.576) 0.576 1.938 ( 0.000 0.000 2.711) 2.711 2.000 ( 0.000 0.000 6.544) 6.544 2.013 ( 0.000 0.000 -3.827) 3.827 2.221 ( 0.000 0.000 -8.296) 8.296 2.230 ( 0.000 0.000 0.602) 0.602 2.262 ( 0.000 0.000 -2.234) 2.234 2.298 ( 0.000 0.000 1.117) 1.117 2.335 ( 0.000 0.000 -1.577) 1.577 2.468 ( 0.000 0.000 3.383) 3.383 2.510 ( 0.000 0.000 -0.063) 0.063 2.511 ( 0.000 0.000 -0.161) 0.161 2.550 ( 0.000 0.000 0.214) 0.214 2.551 ( 0.000 0.000 -0.703) 0.703 2.563 ( 0.000 0.000 1.791) 1.791 2.601 ( 0.000 0.000 -7.548) 7.548 2.601 ( 0.000 0.000 -1.597) 1.597 2.809 ( 0.000 0.000 2.349) 2.349 2.889 ( 0.000 0.000 -5.294) 5.294 2.947 ( 0.000 0.000 2.964) 2.964 3.014 ( 0.000 0.000 -3.378) 3.378 3.130 ( 0.000 0.000 0.366) 0.366 3.135 ( 0.000 0.000 -0.256) 0.256 3.492 ( 0.000 0.000 1.636) 1.636 3.532 ( 0.000 0.000 -1.864) 1.864 3.543 ( 0.000 0.000 3.014) 3.014 3.575 ( 0.000 0.000 -0.297) 0.297 3.743 ( 0.000 0.000 0.914) 0.914 3.760 ( 0.000 0.000 0.095) 0.095 3.761 ( 0.000 0.000 0.504) 0.504 3.764 ( 0.000 0.000 -0.965) 0.965 3.977 ( 0.000 0.000 1.517) 1.517 3.996 ( 0.000 0.000 -0.183) 0.183 4.457 ( 0.000 0.000 3.180) 3.180 4.529 ( 0.000 0.000 -3.165) 3.165 4.705 ( 0.000 0.000 1.916) 1.916 4.719 ( 0.000 0.000 0.491) 0.491 4.906 ( 0.000 0.000 3.939) 3.939 4.998 ( 0.000 0.000 -4.289) 4.289 5.057 ( 0.000 0.000 3.869) 3.869 5.140 ( 0.000 0.000 -1.892) 1.892 5.509 ( 0.000 0.000 4.585) 4.585 5.682 ( 0.000 0.000 -10.082) 10.082 6.435 ( 0.000 0.000 1.614) 1.614 6.470 ( 0.000 0.000 9.635) 9.635 6.525 ( 0.000 0.000 -7.005) 7.005 6.671 ( 0.000 0.000 -7.816) 7.816 6.995 ( 0.000 0.000 7.996) 7.996 7.243 ( 0.000 0.000 -14.036) 14.036 7.592 ( 0.000 0.000 3.635) 3.635 7.664 ( 0.000 0.000 -3.281) 3.281 8.030 ( 0.000 0.000 3.870) 3.870 8.067 ( 0.000 0.000 2.510) 2.510 8.085 ( 0.000 0.000 0.514) 0.514 8.097 ( 0.000 0.000 -2.307) 2.307 8.253 ( 0.000 0.000 2.123) 2.123 8.277 ( 0.000 0.000 -0.271) 0.271 8.482 ( 0.000 0.000 -0.593) 0.593 8.501 ( 0.000 0.000 -2.026) 2.026 8.838 ( 0.000 0.000 1.256) 1.256 8.861 ( 0.000 0.000 -0.933) 0.933 9.303 ( 0.000 0.000 3.661) 3.661 9.374 ( 0.000 0.000 -2.858) 2.858 9.416 ( 0.000 0.000 1.601) 1.601 9.454 ( 0.000 0.000 -1.634) 1.634 9.591 ( 0.000 0.000 1.291) 1.291 9.597 ( 0.000 0.000 0.851) 0.851 9.837 ( 0.000 0.000 1.216) 1.216 9.865 ( 0.000 0.000 -1.306) 1.306 10.091 ( 0.000 0.000 -0.123) 0.123 10.100 ( 0.000 0.000 -0.891) 0.891 12.473 ( 0.000 0.000 14.469) 14.469 12.784 ( 0.000 0.000 -14.228) 14.228 15.631 ( 0.000 0.000 3.783) 3.783 15.711 ( 0.000 0.000 -3.539) 3.539 16.604 ( 0.000 0.000 4.077) 4.077 16.692 ( 0.000 0.000 -4.089) 4.089 17.011 ( 0.000 0.000 7.210) 7.210 17.162 ( 0.000 0.000 -6.664) 6.664 ======================= Grid point 99 (34/48) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 1.658 0.000 15.310) 15.400 1.029 ( 3.964 0.000 13.728) 14.289 1.144 ( -0.022 0.000 -8.156) 8.157 1.159 ( -3.761 0.000 12.525) 13.077 1.356 ( 2.596 0.000 -7.506) 7.943 1.442 ( -4.503 0.000 -5.403) 7.033 1.598 ( -0.444 0.000 2.210) 2.254 1.646 ( 0.884 0.000 -1.044) 1.368 1.752 ( 2.624 0.000 -3.034) 4.011 1.788 ( 2.338 0.000 -1.720) 2.903 1.890 ( 6.396 0.000 5.387) 8.362 1.922 ( -0.463 0.000 0.063) 0.468 1.964 ( 1.165 0.000 2.800) 3.032 1.986 ( -0.918 0.000 5.527) 5.603 2.056 ( 3.537 0.000 0.269) 3.547 2.147 ( -3.399 0.000 -2.000) 3.944 2.213 ( -3.023 0.000 -0.914) 3.158 2.245 ( -0.364 0.000 -4.180) 4.196 2.309 ( -0.566 0.000 0.706) 0.905 2.336 ( -0.815 0.000 -1.182) 1.435 2.447 ( -1.393 0.000 1.250) 1.872 2.473 ( -3.468 0.000 -1.022) 3.616 2.521 ( -1.692 0.000 0.730) 1.843 2.530 ( -0.211 0.000 0.482) 0.526 2.550 ( 1.250 0.000 0.398) 1.311 2.569 ( -0.261 0.000 -0.932) 0.968 2.619 ( 2.899 0.000 1.232) 3.150 2.670 ( 4.983 0.000 -2.512) 5.580 2.783 ( -1.177 0.000 2.796) 3.033 2.861 ( -0.538 0.000 -3.998) 4.034 3.005 ( 4.417 0.000 2.456) 5.054 3.069 ( 2.920 0.000 -2.925) 4.133 3.112 ( -1.258 0.000 0.797) 1.489 3.134 ( 1.466 0.000 -1.937) 2.429 3.464 ( -1.926 0.000 1.949) 2.740 3.508 ( -1.288 0.000 -1.739) 2.165 3.592 ( 2.340 0.000 1.821) 2.965 3.614 ( 2.318 0.000 -0.421) 2.356 3.739 ( 0.540 0.000 1.678) 1.763 3.761 ( 0.505 0.000 -0.586) 0.773 3.785 ( 1.502 0.000 0.088) 1.504 3.795 ( 2.380 0.000 -1.051) 2.602 4.007 ( 2.800 0.000 1.442) 3.149 4.021 ( 2.511 0.000 0.196) 2.519 4.451 ( -0.750 0.000 2.806) 2.904 4.524 ( -0.732 0.000 -3.605) 3.678 4.694 ( -0.463 0.000 3.707) 3.736 4.725 ( 0.544 0.000 0.443) 0.701 4.884 ( -1.151 0.000 3.491) 3.676 5.006 ( -0.334 0.000 -6.717) 6.725 5.186 ( 11.092 0.000 3.075) 11.510 5.222 ( 7.951 0.000 0.707) 7.983 5.504 ( 0.591 0.000 3.478) 3.528 5.653 ( -2.226 0.000 -9.342) 9.604 6.423 ( -0.591 0.000 1.730) 1.828 6.481 ( 0.474 0.000 0.575) 0.745 6.560 ( 3.753 0.000 2.792) 4.678 6.737 ( 5.185 0.000 -8.480) 9.939 7.061 ( 5.968 0.000 8.809) 10.640 7.302 ( 5.018 0.000 -12.944) 13.883 7.543 ( -3.943 0.000 4.005) 5.620 7.624 ( -3.441 0.000 -3.688) 5.044 7.991 ( -4.624 0.000 1.934) 5.012 8.009 ( -4.828 0.000 0.425) 4.847 8.070 ( 2.119 0.000 3.601) 4.178 8.131 ( 0.617 0.000 -1.794) 1.898 8.273 ( 1.725 0.000 3.353) 3.771 8.312 ( 1.477 0.000 -0.821) 1.690 8.469 ( -1.168 0.000 -1.515) 1.913 8.476 ( -1.672 0.000 -1.731) 2.406 8.806 ( -2.845 0.000 1.275) 3.118 8.831 ( -2.660 0.000 -1.102) 2.879 9.261 ( -3.491 0.000 3.617) 5.026 9.319 ( -3.857 0.000 -1.368) 4.093 9.438 ( 0.910 0.000 0.195) 0.931 9.457 ( 0.064 0.000 -1.096) 1.098 9.594 ( 0.270 0.000 0.997) 1.033 9.597 ( 0.048 0.000 0.904) 0.905 9.853 ( 1.134 0.000 0.462) 1.224 9.871 ( 0.507 0.000 -1.045) 1.161 10.102 ( 0.947 0.000 -0.365) 1.014 10.105 ( 0.571 0.000 -0.650) 0.865 12.438 ( -3.139 0.000 12.894) 13.270 12.718 ( -6.029 0.000 -12.966) 14.299 15.603 ( -2.276 0.000 3.988) 4.592 15.680 ( -2.723 0.000 -3.199) 4.201 16.625 ( 1.565 0.000 3.922) 4.223 16.696 ( -0.213 0.000 -1.975) 1.987 17.035 ( 2.559 0.000 4.555) 5.225 17.160 ( 0.074 0.000 -6.250) 6.250 ======================= Grid point 100 (35/48) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 3.835 0.000 6.656) 7.681 1.077 ( -3.151 0.000 -4.109) 5.178 1.109 ( -1.479 0.000 7.917) 8.054 1.162 ( 4.633 0.000 2.484) 5.256 1.379 ( -1.489 0.000 -3.416) 3.726 1.403 ( 1.835 0.000 -4.436) 4.800 1.580 ( -1.674 0.000 2.285) 2.833 1.637 ( -2.399 0.000 -2.937) 3.792 1.752 ( -1.755 0.000 -0.688) 1.885 1.775 ( -0.836 0.000 -2.098) 2.259 1.914 ( -1.584 0.000 1.884) 2.462 1.919 ( -3.588 0.000 1.293) 3.814 1.988 ( 3.016 0.000 0.948) 3.162 2.015 ( 2.837 0.000 -0.921) 2.983 2.131 ( 1.556 0.000 0.154) 1.563 2.148 ( 3.892 0.000 -0.386) 3.911 2.204 ( 2.339 0.000 -0.495) 2.391 2.239 ( -0.094 0.000 -3.471) 3.472 2.281 ( -1.251 0.000 1.899) 2.274 2.307 ( -1.579 0.000 -0.647) 1.706 2.394 ( -3.323 0.000 -0.449) 3.353 2.397 ( -3.139 0.000 -0.226) 3.147 2.477 ( -2.291 0.000 -0.170) 2.298 2.492 ( -2.780 0.000 -1.761) 3.291 2.555 ( -1.032 0.000 0.467) 1.133 2.563 ( -0.325 0.000 -0.222) 0.393 2.734 ( 4.243 0.000 1.758) 4.593 2.747 ( 2.241 0.000 0.067) 2.242 2.796 ( 2.836 0.000 5.090) 5.827 2.872 ( 0.064 0.000 -1.868) 1.869 3.049 ( 0.002 0.000 1.899) 1.899 3.077 ( 0.018 0.000 -0.918) 0.918 3.153 ( 5.372 0.000 3.106) 6.205 3.228 ( 4.575 0.000 -3.285) 5.632 3.439 ( -0.064 0.000 2.436) 2.436 3.497 ( 0.418 0.000 -2.216) 2.255 3.619 ( 0.717 0.000 1.351) 1.530 3.641 ( 0.468 0.000 -0.639) 0.792 3.760 ( 1.241 0.000 1.370) 1.848 3.780 ( 1.562 0.000 -0.914) 1.810 3.827 ( 2.508 0.000 0.184) 2.514 3.842 ( 1.719 0.000 -0.800) 1.896 4.069 ( 2.193 0.000 0.991) 2.406 4.080 ( 1.956 0.000 -0.198) 1.966 4.433 ( -0.396 0.000 2.001) 2.040 4.497 ( -1.520 0.000 -3.333) 3.663 4.703 ( 1.193 0.000 3.489) 3.687 4.739 ( 0.632 0.000 0.427) 0.762 4.870 ( -0.170 0.000 1.938) 1.945 4.977 ( -2.146 0.000 -7.592) 7.890 5.349 ( 2.112 0.000 4.195) 4.697 5.420 ( 6.484 0.000 -0.930) 6.551 5.636 ( 12.518 0.000 -0.209) 12.520 5.654 ( 5.987 0.000 -3.137) 6.759 6.426 ( 1.074 0.000 1.866) 2.153 6.490 ( 0.596 0.000 -3.778) 3.825 6.669 ( 6.302 0.000 7.942) 10.139 6.840 ( 3.957 0.000 -7.136) 8.160 7.215 ( 7.645 0.000 8.795) 11.653 7.402 ( 2.495 0.000 -8.039) 8.417 7.473 ( -1.336 0.000 3.328) 3.586 7.560 ( -0.883 0.000 -5.031) 5.108 7.885 ( -5.778 0.000 0.831) 5.837 7.886 ( -6.654 0.000 0.707) 6.691 8.120 ( -1.321 0.000 1.550) 2.037 8.123 ( 2.350 0.000 1.407) 2.739 8.288 ( -3.320 0.000 -0.004) 3.320 8.300 ( 0.183 0.000 0.656) 0.682 8.446 ( -0.563 0.000 -0.798) 0.976 8.465 ( 0.541 0.000 -1.271) 1.381 8.738 ( -3.238 0.000 0.762) 3.327 8.762 ( -3.637 0.000 -1.519) 3.941 9.184 ( -3.310 0.000 3.125) 4.552 9.234 ( -4.041 0.000 -1.125) 4.195 9.446 ( 0.024 0.000 -0.060) 0.064 9.453 ( -0.362 0.000 -0.424) 0.557 9.600 ( 0.258 0.000 0.632) 0.683 9.600 ( 0.251 0.000 0.648) 0.694 9.872 ( 0.653 0.000 0.051) 0.655 9.881 ( 0.348 0.000 -0.633) 0.722 10.122 ( 0.941 0.000 -0.451) 1.044 10.124 ( 1.067 0.000 -0.680) 1.265 12.365 ( -3.222 0.000 8.553) 9.140 12.560 ( -8.452 0.000 -9.408) 12.647 15.557 ( -1.882 0.000 3.188) 3.702 15.613 ( -3.338 0.000 -2.099) 3.944 16.647 ( 0.291 0.000 3.038) 3.052 16.675 ( -1.484 0.000 0.945) 1.760 17.111 ( 4.153 0.000 0.676) 4.207 17.175 ( 1.353 0.000 -4.643) 4.836 ======================= Grid point 101 (36/48) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 1.118 0.000 0.217) 1.139 1.003 ( -2.288 0.000 -1.804) 2.914 1.104 ( 2.461 0.000 -0.380) 2.490 1.190 ( -3.395 0.000 -6.519) 7.350 1.405 ( 3.919 0.000 1.631) 4.245 1.440 ( 1.546 0.000 -1.799) 2.372 1.533 ( -2.172 0.000 2.514) 3.322 1.557 ( -3.956 0.000 -0.385) 3.975 1.745 ( 1.049 0.000 0.948) 1.414 1.770 ( -0.483 0.000 -0.684) 0.838 1.857 ( -1.294 0.000 0.116) 1.300 1.872 ( -1.911 0.000 -0.469) 1.968 2.058 ( 2.176 0.000 -0.029) 2.177 2.061 ( 1.467 0.000 0.132) 1.473 2.182 ( 3.129 0.000 1.242) 3.367 2.205 ( 1.648 0.000 -1.348) 2.129 2.231 ( -0.084 0.000 -0.480) 0.488 2.234 ( -0.310 0.000 -0.954) 1.003 2.282 ( -0.634 0.000 -0.548) 0.838 2.296 ( 2.100 0.000 0.226) 2.112 2.317 ( -3.563 0.000 -0.939) 3.685 2.344 ( -2.213 0.000 -1.696) 2.788 2.447 ( -0.397 0.000 -0.715) 0.818 2.450 ( -0.853 0.000 -1.053) 1.355 2.533 ( -0.637 0.000 0.622) 0.891 2.543 ( -1.274 0.000 -0.355) 1.323 2.771 ( 0.745 0.000 0.490) 0.892 2.774 ( 0.542 0.000 0.145) 0.561 2.827 ( -0.012 0.000 1.495) 1.495 2.844 ( -1.851 0.000 -0.163) 1.858 3.077 ( 1.812 0.000 1.142) 2.142 3.090 ( 0.499 0.000 -0.232) 0.550 3.249 ( 2.994 0.000 2.144) 3.683 3.275 ( 0.286 0.000 -0.459) 0.541 3.467 ( 2.262 0.000 3.485) 4.155 3.502 ( -0.652 0.000 1.078) 1.260 3.633 ( 0.625 0.000 0.079) 0.630 3.642 ( -0.234 0.000 -0.475) 0.529 3.795 ( 1.989 0.000 1.339) 2.397 3.816 ( 0.679 0.000 -0.175) 0.701 3.874 ( 1.710 0.000 -1.065) 2.014 3.875 ( 1.769 0.000 -0.913) 1.991 4.074 ( -1.249 0.000 -0.050) 1.249 4.074 ( -1.618 0.000 -0.231) 1.634 4.449 ( 1.507 0.000 0.250) 1.527 4.474 ( -0.876 0.000 -1.824) 2.023 4.731 ( 1.170 0.000 1.803) 2.150 4.745 ( -0.160 0.000 0.863) 0.878 4.882 ( 1.400 0.000 -0.801) 1.614 4.926 ( -2.586 0.000 -5.018) 5.646 5.376 ( 1.580 0.000 1.397) 2.109 5.422 ( -2.511 0.000 -2.719) 3.701 5.854 ( 7.524 0.000 1.484) 7.669 5.866 ( 6.552 0.000 0.381) 6.563 6.466 ( 2.387 0.000 0.935) 2.564 6.498 ( -0.317 0.000 -2.018) 2.042 6.800 ( 5.646 0.000 5.765) 8.069 6.874 ( -1.020 0.000 -0.635) 1.202 7.316 ( 2.543 0.000 2.137) 3.322 7.373 ( -3.111 0.000 -2.730) 4.139 7.549 ( 7.760 0.000 3.173) 8.384 7.613 ( 3.651 0.000 -2.709) 4.546 7.747 ( -6.023 0.000 0.082) 6.023 7.749 ( -6.982 0.000 0.313) 6.989 8.102 ( 0.368 0.000 2.654) 2.679 8.137 ( -1.727 0.000 0.690) 1.860 8.241 ( 0.302 0.000 -1.028) 1.072 8.276 ( -2.063 0.000 -2.694) 3.393 8.456 ( 1.171 0.000 1.745) 2.101 8.473 ( -0.175 0.000 0.648) 0.671 8.688 ( -1.180 0.000 -0.793) 1.422 8.698 ( -2.095 0.000 -1.763) 2.738 9.141 ( -0.582 0.000 1.452) 1.564 9.163 ( -2.522 0.000 -0.382) 2.551 9.444 ( -0.075 0.000 -0.033) 0.082 9.446 ( -0.246 0.000 -0.093) 0.264 9.604 ( 0.110 0.000 0.472) 0.485 9.604 ( 0.095 0.000 0.446) 0.456 9.882 ( 0.284 0.000 -0.053) 0.289 9.884 ( 0.013 0.000 -0.294) 0.294 10.138 ( 0.497 0.000 -0.534) 0.730 10.140 ( 0.365 0.000 -0.701) 0.791 12.332 ( 0.661 0.000 2.449) 2.537 12.402 ( -5.970 0.000 -3.997) 7.184 15.534 ( -0.108 0.000 1.487) 1.491 15.555 ( -2.044 0.000 -0.411) 2.085 16.644 ( -0.220 0.000 2.173) 2.184 16.649 ( -0.830 0.000 1.828) 2.008 17.183 ( 2.309 0.000 -1.281) 2.641 17.200 ( 0.525 0.000 -2.753) 2.802 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.000 3.916 14.159) 14.691 1.018 ( 0.000 3.524 16.773) 17.139 1.134 ( 0.000 -0.227 -6.353) 6.357 1.252 ( 0.000 1.833 13.219) 13.345 1.310 ( 0.000 -0.152 -10.545) 10.546 1.496 ( 0.000 -1.615 -5.091) 5.341 1.575 ( 0.000 -1.527 6.781) 6.951 1.646 ( 0.000 1.646 1.508) 2.233 1.706 ( 0.000 0.178 -3.791) 3.796 1.732 ( 0.000 2.461 -8.288) 8.646 1.904 ( 0.000 2.345 5.569) 6.043 1.925 ( 0.000 -1.228 2.942) 3.188 1.977 ( 0.000 2.616 -0.495) 2.662 2.003 ( 0.000 -0.869 -3.924) 4.019 2.091 ( 0.000 7.955 6.999) 10.596 2.196 ( 0.000 -2.422 -1.975) 3.125 2.201 ( 0.000 -2.135 -0.017) 2.135 2.224 ( 0.000 -3.152 -2.044) 3.757 2.278 ( 0.000 0.508 3.273) 3.313 2.363 ( 0.000 1.967 -2.360) 3.073 2.444 ( 0.000 -3.036 1.203) 3.266 2.469 ( 0.000 -2.746 -1.171) 2.985 2.471 ( 0.000 0.969 2.993) 3.146 2.548 ( 0.000 -0.038 -0.818) 0.819 2.575 ( 0.000 -0.580 -0.977) 1.136 2.621 ( 0.000 3.443 -4.164) 5.404 2.634 ( 0.000 4.355 2.217) 4.887 2.680 ( 0.000 4.681 -1.870) 5.041 2.821 ( 0.000 1.000 2.407) 2.606 2.915 ( 0.000 2.923 -5.568) 6.289 2.937 ( 0.000 -0.691 2.210) 2.315 2.992 ( 0.000 -1.843 -2.866) 3.407 3.092 ( 0.000 -2.332 2.303) 3.277 3.150 ( 0.000 0.716 -3.186) 3.265 3.486 ( 0.000 -0.309 1.890) 1.915 3.529 ( 0.000 -0.425 -1.931) 1.977 3.542 ( 0.000 0.029 3.123) 3.123 3.581 ( 0.000 0.395 -0.719) 0.820 3.744 ( 0.000 -0.657 0.568) 0.869 3.761 ( 0.000 1.580 1.232) 2.004 3.761 ( 0.000 -0.859 -0.902) 1.245 3.786 ( 0.000 1.927 -1.074) 2.206 4.028 ( 0.000 4.579 3.099) 5.529 4.077 ( 0.000 6.035 -1.358) 6.186 4.421 ( 0.000 -3.315 3.521) 4.836 4.500 ( 0.000 -2.717 -3.542) 4.464 4.689 ( 0.000 -0.727 3.488) 3.563 4.723 ( 0.000 0.268 0.159) 0.311 4.907 ( 0.000 0.129 3.567) 3.569 4.990 ( 0.000 -0.719 -3.858) 3.924 4.999 ( 0.000 -3.636 4.906) 6.107 5.156 ( 0.000 -0.727 -7.952) 7.985 5.589 ( 0.000 7.339 6.818) 10.017 5.764 ( 0.000 7.231 -8.481) 11.145 6.482 ( 0.000 1.163 7.995) 8.079 6.504 ( 0.000 6.806 3.191) 7.517 6.613 ( 0.000 7.534 -6.865) 10.193 6.662 ( 0.000 -0.751 -8.114) 8.149 7.046 ( 0.000 4.707 9.377) 10.492 7.292 ( 0.000 4.079 -12.666) 13.307 7.542 ( 0.000 -3.892 4.144) 5.685 7.631 ( 0.000 -3.058 -4.293) 5.271 8.035 ( 0.000 0.253 4.300) 4.308 8.086 ( 0.000 1.469 2.498) 2.898 8.109 ( 0.000 1.000 -2.407) 2.606 8.124 ( 0.000 2.532 -0.921) 2.694 8.226 ( 0.000 -2.209 2.161) 3.090 8.266 ( 0.000 -1.198 -1.579) 1.982 8.483 ( 0.000 0.707 1.113) 1.319 8.529 ( 0.000 2.105 -2.537) 3.296 8.814 ( 0.000 -2.053 1.059) 2.310 8.837 ( 0.000 -1.995 -0.868) 2.176 9.293 ( 0.000 -0.856 3.741) 3.838 9.364 ( 0.000 -0.905 -2.792) 2.934 9.402 ( 0.000 -1.088 2.636) 2.852 9.456 ( 0.000 -0.054 -2.117) 2.117 9.566 ( 0.000 -1.619 1.956) 2.539 9.593 ( 0.000 -0.819 -0.386) 0.906 9.840 ( 0.000 0.252 1.181) 1.207 9.867 ( 0.000 0.190 -1.284) 1.298 10.088 ( 0.000 -0.198 0.143) 0.244 10.100 ( 0.000 0.047 -0.878) 0.879 12.432 ( 0.000 -3.509 12.884) 13.354 12.713 ( 0.000 -6.318 -12.951) 14.410 15.656 ( 0.000 2.474 6.086) 6.570 15.789 ( 0.000 5.827 -6.525) 8.748 16.606 ( 0.000 0.256 3.678) 3.687 16.686 ( 0.000 -0.550 -3.690) 3.731 16.971 ( 0.000 -3.020 8.523) 9.042 17.141 ( 0.000 -1.813 -7.389) 7.608 ======================= Grid point 106 (38/48) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 1.695 4.116 12.253) 13.036 1.054 ( 2.686 2.063 11.901) 12.374 1.140 ( -0.117 0.325 -5.881) 5.891 1.214 ( -2.029 3.193 6.372) 7.411 1.346 ( 2.041 -0.428 -5.311) 5.705 1.438 ( -3.138 -0.456 -4.518) 5.520 1.610 ( -0.106 -0.024 2.707) 2.710 1.652 ( 1.671 1.437 0.966) 2.406 1.743 ( 4.375 -0.195 -2.249) 4.923 1.793 ( 1.299 0.412 -2.426) 2.783 1.911 ( 1.300 -0.146 0.308) 1.344 1.953 ( -0.602 0.446 -0.552) 0.930 1.968 ( 1.698 1.455 0.831) 2.386 2.019 ( 0.286 1.634 -0.757) 1.823 2.089 ( 0.646 3.159 4.372) 5.432 2.136 ( -2.886 -1.786 -1.194) 3.598 2.199 ( -0.471 -0.096 0.500) 0.694 2.233 ( 0.025 -0.931 -1.528) 1.789 2.288 ( 0.242 -0.208 2.142) 2.166 2.344 ( -1.545 0.789 -1.641) 2.388 2.428 ( -1.896 -1.487 1.048) 2.628 2.459 ( -1.477 -1.856 -1.652) 2.891 2.485 ( 0.507 0.088 1.862) 1.931 2.514 ( -2.307 -0.226 -0.511) 2.374 2.588 ( 1.087 0.754 1.235) 1.810 2.621 ( 0.081 3.631 -1.237) 3.837 2.663 ( 1.871 2.947 1.100) 3.660 2.704 ( 3.228 2.884 -1.315) 4.524 2.798 ( -1.193 1.222 1.984) 2.618 2.857 ( -2.040 0.381 -2.665) 3.378 3.004 ( 4.444 -0.058 1.439) 4.671 3.048 ( 2.535 -1.623 -2.259) 3.764 3.086 ( 0.192 -1.391 2.690) 3.035 3.159 ( 2.315 1.781 -4.036) 4.983 3.463 ( -1.539 0.036 1.792) 2.363 3.505 ( -1.419 -0.258 -1.803) 2.309 3.592 ( 2.646 -0.112 2.203) 3.444 3.624 ( 2.712 0.424 -0.845) 2.872 3.724 ( -0.338 -0.880 1.398) 1.686 3.752 ( -0.212 -1.132 -1.090) 1.586 3.804 ( 2.454 1.650 0.256) 2.968 3.817 ( 2.434 2.108 -0.865) 3.334 4.046 ( 1.818 3.643 2.867) 4.980 4.087 ( 1.095 4.955 -0.901) 5.154 4.429 ( 0.517 -1.917 2.801) 3.433 4.502 ( 0.027 -1.888 -3.652) 4.111 4.690 ( 0.305 -0.202 3.913) 3.930 4.725 ( 0.265 0.001 0.436) 0.510 4.889 ( -0.721 0.374 2.984) 3.092 5.003 ( 0.161 -0.397 -6.535) 6.549 5.133 ( 10.896 -3.388 5.000) 12.458 5.240 ( 9.012 -0.266 -4.178) 9.937 5.571 ( -0.822 6.378 5.591) 8.521 5.728 ( -3.042 6.594 -8.037) 10.832 6.484 ( -1.035 5.869 2.826) 6.596 6.522 ( 2.762 2.838 4.433) 5.944 6.609 ( 0.702 5.250 -2.663) 5.929 6.732 ( 5.495 -0.318 -8.373) 10.020 7.109 ( 5.528 4.311 9.508) 11.813 7.338 ( 3.784 3.097 -11.191) 12.213 7.505 ( -2.975 -3.069 4.042) 5.883 7.597 ( -3.011 -2.722 -4.377) 5.969 7.974 ( -4.859 -0.452 2.518) 5.491 8.016 ( -5.019 0.525 -1.150) 5.176 8.092 ( -0.251 1.233 3.922) 4.119 8.161 ( 0.602 1.919 -2.167) 2.956 8.249 ( 2.248 -1.887 3.112) 4.277 8.299 ( 1.575 -1.414 -1.546) 2.621 8.477 ( -0.478 1.184 0.078) 1.279 8.509 ( -1.599 2.412 -2.382) 3.748 8.785 ( -2.565 -1.730 1.138) 3.297 8.810 ( -2.344 -1.794 -0.974) 3.108 9.252 ( -3.453 -0.811 3.618) 5.066 9.309 ( -3.752 -0.807 -1.247) 4.036 9.424 ( 0.823 -1.069 0.989) 1.673 9.459 ( 0.119 -0.060 -1.657) 1.662 9.572 ( 0.517 -1.354 1.766) 2.285 9.597 ( 0.298 -0.582 -0.332) 0.734 9.852 ( 0.881 -0.070 0.636) 1.089 9.872 ( 0.361 0.047 -1.094) 1.153 10.097 ( 0.805 -0.239 0.090) 0.844 10.108 ( 0.772 0.157 -0.869) 1.173 12.400 ( -2.878 -3.258 11.512) 12.306 12.653 ( -5.482 -5.797 -11.784) 14.231 15.630 ( -2.224 2.426 5.546) 6.449 15.744 ( -3.816 4.946 -5.174) 8.112 16.625 ( 1.303 0.018 3.462) 3.699 16.687 ( -0.447 -0.803 -1.582) 1.829 17.005 ( 3.400 -2.253 5.402) 6.769 17.143 ( 0.506 -1.362 -6.808) 6.961 ======================= Grid point 107 (39/48) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 3.616 3.704 4.986) 7.187 1.087 ( -1.223 1.010 -0.330) 1.620 1.112 ( -1.469 0.918 2.328) 2.901 1.207 ( 1.289 2.280 0.041) 2.619 1.369 ( 0.503 -0.014 -1.305) 1.399 1.412 ( 0.652 0.353 -3.520) 3.597 1.594 ( -1.771 1.304 2.943) 3.673 1.654 ( -1.896 1.476 -2.473) 3.448 1.770 ( -1.354 1.354 1.576) 2.480 1.812 ( -0.923 1.421 -2.467) 2.993 1.895 ( 0.345 -0.519 1.661) 1.774 1.931 ( -0.473 0.870 -0.915) 1.348 2.011 ( -0.203 1.763 1.058) 2.066 2.030 ( 1.753 0.883 -0.667) 2.073 2.101 ( 1.404 -1.658 0.468) 2.223 2.136 ( 1.782 -1.178 -2.101) 2.996 2.217 ( 1.167 -0.694 -0.138) 1.365 2.228 ( -0.158 -0.861 -0.644) 1.087 2.288 ( 0.630 1.285 0.857) 1.668 2.312 ( -1.480 1.121 -0.703) 1.985 2.369 ( -2.938 -0.853 0.957) 3.206 2.406 ( -2.514 0.073 -1.664) 3.016 2.467 ( -1.474 -0.107 0.102) 1.481 2.485 ( -0.952 -0.581 -1.089) 1.559 2.574 ( -1.877 1.059 0.721) 2.272 2.596 ( -2.189 2.642 -1.373) 3.695 2.757 ( 2.558 0.850 1.273) 2.981 2.770 ( 2.591 1.968 0.347) 3.273 2.794 ( 2.002 0.513 3.343) 3.930 2.849 ( 0.195 -1.676 -1.401) 2.194 3.047 ( 0.398 -0.329 0.906) 1.043 3.061 ( 0.476 -1.365 -0.557) 1.550 3.164 ( 6.160 1.361 4.301) 7.635 3.249 ( 4.129 1.828 -3.074) 5.463 3.443 ( 0.071 0.401 2.095) 2.134 3.497 ( 0.901 0.016 -2.120) 2.304 3.617 ( 0.149 -0.064 2.008) 2.015 3.653 ( 0.174 0.624 -1.182) 1.348 3.736 ( 1.052 -2.032 1.068) 2.525 3.755 ( 0.529 -2.093 -0.807) 2.305 3.853 ( 2.353 1.820 0.463) 3.011 3.872 ( 2.476 2.697 -1.104) 3.824 4.088 ( 1.365 1.826 1.645) 2.811 4.111 ( 0.436 2.436 -0.573) 2.540 4.440 ( 0.958 0.782 1.845) 2.221 4.499 ( -0.082 0.382 -3.252) 3.275 4.705 ( 0.991 0.019 3.274) 3.420 4.736 ( 0.629 -0.328 0.560) 0.904 4.887 ( 0.607 1.610 1.796) 2.487 4.986 ( -1.357 0.718 -7.185) 7.347 5.350 ( 5.838 -0.336 6.889) 9.036 5.456 ( 7.727 2.338 -1.706) 8.251 5.646 ( 9.659 1.338 0.263) 9.754 5.686 ( 2.613 3.499 -4.455) 6.238 6.476 ( 0.335 4.868 2.312) 5.400 6.544 ( -0.104 5.051 -3.846) 6.350 6.693 ( 6.589 1.944 6.635) 9.551 6.851 ( 5.270 0.873 -7.494) 9.203 7.237 ( 5.200 1.943 8.204) 9.906 7.388 ( -0.021 -1.024 -3.449) 3.598 7.468 ( -0.239 -0.653 0.258) 0.741 7.544 ( 0.200 -1.590 -4.862) 5.119 7.864 ( -5.742 -0.497 1.548) 5.968 7.895 ( -6.527 0.445 -0.755) 6.586 8.081 ( -1.081 -1.667 3.653) 4.159 8.151 ( -1.060 0.458 -1.956) 2.271 8.295 ( 0.099 -0.348 1.559) 1.601 8.303 ( 0.752 0.624 0.677) 1.189 8.464 ( -1.019 1.419 -0.836) 1.937 8.483 ( -0.478 1.901 -1.852) 2.697 8.721 ( -3.195 -1.324 1.228) 3.670 8.755 ( -2.579 -0.751 -1.591) 3.122 9.175 ( -3.385 -0.834 3.074) 4.648 9.227 ( -3.973 -0.670 -1.352) 4.250 9.431 ( -0.019 -0.987 0.983) 1.393 9.457 ( -0.234 -0.073 -1.140) 1.166 9.584 ( 0.576 -0.830 1.296) 1.643 9.604 ( 0.330 -0.236 -0.290) 0.499 9.868 ( 0.563 -0.386 0.182) 0.706 9.878 ( 0.189 -0.247 -0.700) 0.766 10.118 ( 1.080 -0.193 -0.034) 1.098 10.128 ( 0.955 0.182 -0.898) 1.324 12.333 ( -2.997 -2.789 7.707) 8.727 12.508 ( -7.712 -4.568 -8.479) 12.339 15.581 ( -2.072 2.094 3.945) 4.924 15.655 ( -4.264 3.351 -2.880) 6.140 16.639 ( -0.154 -0.738 2.684) 2.788 16.662 ( -1.597 -1.131 1.046) 2.219 17.098 ( 4.839 -0.937 1.087) 5.047 17.169 ( 1.822 -0.416 -4.955) 5.296 ======================= Grid point 108 (40/48) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -0.202 1.943 1.986) 2.786 1.048 ( -1.159 2.811 0.445) 3.073 1.107 ( 2.128 1.084 -2.413) 3.395 1.197 ( -2.890 0.499 -7.098) 7.679 1.408 ( 2.859 0.424 1.466) 3.241 1.443 ( 1.783 0.213 -1.960) 2.658 1.547 ( -1.673 1.599 2.448) 3.369 1.580 ( -4.072 1.997 -1.054) 4.656 1.758 ( 0.378 1.011 1.492) 1.842 1.779 ( -1.227 0.640 -0.289) 1.414 1.916 ( -0.172 3.433 1.813) 3.887 1.927 ( 0.414 4.316 0.708) 4.394 2.019 ( 1.326 -1.977 1.094) 2.620 2.060 ( 0.485 -0.453 -2.793) 2.871 2.131 ( 0.984 -3.221 0.778) 3.457 2.159 ( 0.115 -3.206 -1.854) 3.705 2.218 ( 0.279 -1.546 -0.170) 1.580 2.231 ( -0.400 -1.221 -1.399) 1.900 2.291 ( 0.078 1.295 0.620) 1.438 2.311 ( -0.714 0.379 -0.910) 1.217 2.340 ( 1.186 2.650 1.241) 3.158 2.372 ( -1.096 1.505 -1.624) 2.470 2.456 ( 0.666 0.523 -0.235) 0.878 2.474 ( -0.129 1.848 -1.800) 2.583 2.530 ( -1.624 -0.495 0.614) 1.805 2.549 ( -2.132 1.285 -1.091) 2.718 2.759 ( -0.420 -0.562 1.213) 1.401 2.777 ( -0.715 0.207 -0.483) 0.887 2.839 ( 0.464 0.643 0.845) 1.159 2.850 ( 0.292 0.407 0.026) 0.502 3.068 ( 1.057 -1.060 0.577) 1.604 3.080 ( 0.875 -0.990 -0.445) 1.394 3.264 ( 2.690 1.531 2.253) 3.829 3.293 ( 0.498 1.628 -0.617) 1.811 3.472 ( 2.193 0.489 3.712) 4.339 3.514 ( -0.123 0.858 1.037) 1.351 3.618 ( 0.130 -0.722 1.015) 1.253 3.649 ( -0.261 0.097 -1.033) 1.070 3.755 ( 0.639 -2.719 0.699) 2.879 3.772 ( 0.755 -2.940 -0.772) 3.132 3.900 ( 1.864 1.820 0.094) 2.607 3.918 ( 1.738 2.532 -1.376) 3.365 4.083 ( -1.253 0.879 0.174) 1.540 4.090 ( -1.749 1.222 -0.606) 2.218 4.474 ( 1.746 2.235 0.649) 2.909 4.500 ( -0.096 2.376 -1.649) 2.894 4.723 ( 0.634 -0.806 2.026) 2.271 4.740 ( -0.208 -0.427 0.667) 0.819 4.913 ( 1.762 2.930 -0.403) 3.443 4.954 ( -1.685 2.671 -4.276) 5.316 5.401 ( 1.513 2.279 3.415) 4.375 5.469 ( -2.714 3.368 -2.669) 5.083 5.831 ( 6.893 -1.135 2.298) 7.354 5.878 ( 7.054 0.289 -1.818) 7.290 6.498 ( 1.523 3.463 1.367) 4.023 6.538 ( -0.585 4.032 -2.200) 4.630 6.832 ( 5.583 2.445 5.065) 7.925 6.917 ( 0.407 3.588 -2.061) 4.158 7.284 ( 1.350 -2.873 1.605) 3.557 7.345 ( -3.558 -2.171 -3.480) 5.430 7.544 ( 7.028 -0.866 3.095) 7.728 7.598 ( 2.708 -1.626 -1.942) 3.708 7.741 ( -5.926 0.185 1.073) 6.025 7.755 ( -5.669 0.951 -0.275) 5.755 8.068 ( 0.409 -2.099 1.994) 2.924 8.112 ( -2.451 -2.000 -1.276) 3.411 8.286 ( 0.283 3.389 0.888) 3.514 8.321 ( 0.016 3.052 -1.168) 3.268 8.447 ( -0.316 -0.362 1.336) 1.420 8.477 ( -0.292 0.085 -0.468) 0.558 8.670 ( -1.429 -0.898 0.835) 1.883 8.716 ( -1.016 0.609 -2.473) 2.741 9.129 ( -0.833 -0.959 1.515) 1.977 9.157 ( -2.312 -0.600 -0.900) 2.553 9.429 ( -0.084 -0.809 1.103) 1.371 9.452 ( -0.164 -0.085 -0.856) 0.876 9.593 ( 0.219 -0.490 1.002) 1.137 9.609 ( 0.126 -0.019 -0.266) 0.295 9.876 ( 0.259 -0.501 -0.022) 0.564 9.879 ( -0.047 -0.455 -0.319) 0.557 10.136 ( 0.540 -0.092 -0.285) 0.618 10.142 ( 0.330 0.105 -0.771) 0.845 12.302 ( 0.531 -2.697 2.304) 3.587 12.365 ( -5.421 -3.332 -3.512) 7.268 15.556 ( -0.154 1.813 1.796) 2.556 15.582 ( -2.445 2.232 -0.600) 3.364 16.628 ( -0.517 -1.381 2.169) 2.623 16.636 ( -0.730 -1.172 1.579) 2.097 17.180 ( 2.621 -0.108 -1.161) 2.868 17.200 ( 0.602 0.096 -2.884) 2.948 ======================= Grid point 112 (41/48) ======================= q-point: ( 0.00 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 0.000 2.711 9.335) 9.721 1.125 ( 0.000 -0.599 -2.272) 2.350 1.138 ( 0.000 6.968 8.101) 10.685 1.307 ( 0.000 3.018 7.214) 7.820 1.310 ( 0.000 0.033 -7.417) 7.417 1.462 ( 0.000 -1.405 -3.828) 4.078 1.550 ( 0.000 -0.637 5.283) 5.321 1.686 ( 0.000 2.103 2.976) 3.644 1.695 ( 0.000 -0.446 -7.071) 7.086 1.791 ( 0.000 2.564 -6.105) 6.622 1.890 ( 0.000 -1.573 2.565) 3.009 1.922 ( 0.000 -0.192 3.073) 3.079 1.978 ( 0.000 -1.473 -4.344) 4.587 1.982 ( 0.000 -2.449 -2.328) 3.379 2.150 ( 0.000 -1.320 1.639) 2.105 2.155 ( 0.000 -2.534 -0.810) 2.660 2.164 ( 0.000 -1.348 -1.588) 2.083 2.176 ( 0.000 1.941 -0.664) 2.051 2.337 ( 0.000 -1.566 2.373) 2.843 2.380 ( 0.000 0.046 -0.658) 0.660 2.392 ( 0.000 -1.911 1.309) 2.316 2.417 ( 0.000 -2.108 -1.179) 2.415 2.524 ( 0.000 2.326 1.875) 2.988 2.553 ( 0.000 2.750 0.714) 2.841 2.596 ( 0.000 2.193 1.467) 2.639 2.679 ( 0.000 1.936 -4.422) 4.827 2.711 ( 0.000 2.566 2.162) 3.355 2.752 ( 0.000 1.608 -1.501) 2.200 2.884 ( 0.000 4.693 5.302) 7.080 2.928 ( 0.000 -0.050 0.721) 0.722 2.957 ( 0.000 -0.744 -1.888) 2.029 2.981 ( 0.000 1.842 -3.234) 3.722 3.064 ( 0.000 1.381 4.928) 5.118 3.199 ( 0.000 4.799 -6.641) 8.193 3.481 ( 0.000 -0.484 1.314) 1.401 3.508 ( 0.000 -1.849 -0.876) 2.046 3.547 ( 0.000 0.319 2.860) 2.877 3.587 ( 0.000 0.178 -1.044) 1.059 3.722 ( 0.000 -1.624 -0.315) 1.654 3.732 ( 0.000 -1.591 -1.012) 1.886 3.806 ( 0.000 2.595 1.640) 3.070 3.837 ( 0.000 2.668 -1.191) 2.921 4.134 ( 0.000 4.599 3.828) 5.984 4.201 ( 0.000 5.005 -2.282) 5.501 4.330 ( 0.000 -4.817 4.280) 6.444 4.424 ( 0.000 -4.028 -4.264) 5.866 4.693 ( 0.000 1.069 3.836) 3.982 4.735 ( 0.000 0.863 -0.077) 0.866 4.913 ( 0.000 0.373 2.477) 2.505 4.929 ( 0.000 -2.726 3.347) 4.316 4.970 ( 0.000 -1.081 -2.710) 2.918 5.093 ( 0.000 -4.607 -11.095) 12.013 5.788 ( 0.000 10.503 9.042) 13.859 5.947 ( 0.000 8.651 -5.395) 10.196 6.518 ( 0.000 2.091 4.431) 4.899 6.643 ( 0.000 -0.972 -7.050) 7.117 6.706 ( 0.000 11.082 4.088) 11.812 6.800 ( 0.000 8.842 -3.825) 9.634 7.179 ( 0.000 7.275 10.173) 12.507 7.387 ( 0.000 4.124 -8.372) 9.333 7.464 ( 0.000 -2.742 3.015) 4.076 7.550 ( 0.000 -4.073 -4.586) 6.133 8.029 ( 0.000 -1.043 5.477) 5.575 8.109 ( 0.000 0.485 2.133) 2.188 8.132 ( 0.000 0.999 -2.571) 2.758 8.157 ( 0.000 0.436 -2.312) 2.352 8.181 ( 0.000 -1.543 0.910) 1.791 8.228 ( 0.000 -2.128 -4.182) 4.692 8.510 ( 0.000 1.360 2.834) 3.143 8.575 ( 0.000 1.789 -2.449) 3.033 8.768 ( 0.000 -1.777 0.972) 2.026 8.793 ( 0.000 -1.702 -0.986) 1.967 9.272 ( 0.000 -0.926 3.779) 3.891 9.339 ( 0.000 -1.234 -2.488) 2.777 9.376 ( 0.000 -1.288 3.440) 3.673 9.445 ( 0.000 -0.990 -2.610) 2.792 9.536 ( 0.000 -1.067 1.570) 1.898 9.567 ( 0.000 -1.422 -1.109) 1.804 9.846 ( 0.000 0.316 1.063) 1.109 9.871 ( 0.000 0.187 -1.207) 1.221 10.085 ( 0.000 -0.102 0.562) 0.571 10.101 ( 0.000 -0.022 -0.844) 0.844 12.349 ( 0.000 -3.679 8.646) 9.396 12.547 ( 0.000 -8.570 -9.555) 12.835 15.717 ( 0.000 2.633 8.516) 8.914 15.906 ( 0.000 4.506 -9.244) 10.284 16.615 ( 0.000 0.541 2.563) 2.619 16.671 ( 0.000 -0.907 -2.573) 2.729 16.915 ( 0.000 -1.880 9.396) 9.583 17.101 ( 0.000 -1.632 -7.968) 8.134 ======================= Grid point 113 (42/48) ======================= q-point: ( 0.14 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 1.588 2.608 7.647) 8.234 1.112 ( 0.305 2.267 2.510) 3.396 1.163 ( 0.511 2.954 -0.303) 3.013 1.258 ( -2.040 0.945 -1.756) 2.853 1.365 ( 2.283 2.240 -0.402) 3.224 1.424 ( -1.872 -0.613 -3.003) 3.591 1.601 ( 2.843 -0.210 5.098) 5.841 1.693 ( 0.688 1.540 -0.775) 1.857 1.743 ( 4.276 0.488 0.216) 4.309 1.807 ( -0.401 0.493 -0.331) 0.717 1.890 ( 0.063 -1.389 -1.440) 2.001 1.936 ( 1.161 -1.585 -4.342) 4.766 1.979 ( 2.247 -0.294 1.871) 2.938 2.032 ( 0.912 -1.218 -1.819) 2.372 2.090 ( -2.766 -1.237 -0.612) 3.091 2.107 ( -0.622 -0.674 -2.123) 2.313 2.189 ( 0.095 -0.980 2.192) 2.403 2.222 ( 1.509 1.112 -0.536) 1.949 2.328 ( -1.417 -1.020 1.436) 2.260 2.351 ( -0.798 -0.146 -0.057) 0.813 2.401 ( -0.161 -0.593 0.490) 0.786 2.420 ( -0.350 -0.942 -0.946) 1.380 2.507 ( -2.438 0.477 0.812) 2.613 2.536 ( -1.229 2.098 -0.331) 2.454 2.601 ( 0.630 1.371 2.440) 2.869 2.669 ( -0.531 0.806 -3.265) 3.404 2.727 ( 0.887 2.655 1.097) 3.006 2.756 ( 0.388 1.799 -0.953) 2.072 2.843 ( -1.977 2.381 1.809) 3.584 2.876 ( -2.855 1.039 -0.998) 3.198 3.002 ( 2.951 -0.198 0.636) 3.025 3.025 ( 1.347 -0.350 -1.075) 1.759 3.089 ( 3.832 3.052 5.839) 7.622 3.221 ( 2.776 4.312 -5.477) 7.503 3.464 ( -1.130 -0.308 1.027) 1.557 3.489 ( -1.218 -1.667 -0.857) 2.235 3.587 ( 2.515 -0.233 2.409) 3.490 3.623 ( 2.548 -0.365 -0.916) 2.732 3.704 ( -1.155 -1.121 0.052) 1.610 3.718 ( -0.924 -1.772 -1.009) 2.238 3.847 ( 2.773 2.265 1.000) 3.717 3.869 ( 2.651 2.376 -1.058) 3.714 4.134 ( 0.144 3.862 3.463) 5.189 4.190 ( -0.825 4.123 -1.679) 4.528 4.379 ( 4.042 -2.474 3.110) 5.668 4.457 ( 2.704 -2.069 -3.922) 5.194 4.693 ( 0.161 0.555 3.463) 3.511 4.728 ( -0.491 0.392 0.237) 0.672 4.899 ( 0.559 0.552 1.653) 1.830 4.987 ( 0.726 -1.154 -5.461) 5.628 5.066 ( 10.864 -2.493 5.041) 12.233 5.197 ( 10.550 -3.428 -7.385) 13.327 5.750 ( -3.038 9.568 7.904) 12.777 5.895 ( -4.525 7.934 -5.168) 10.495 6.570 ( 4.663 2.241 3.980) 6.528 6.646 ( -0.377 5.549 -0.596) 5.594 6.731 ( 2.092 4.639 -1.962) 5.454 6.781 ( -0.306 7.632 -4.384) 8.807 7.227 ( 3.917 6.269 9.387) 11.948 7.405 ( 0.293 2.184 -4.632) 5.129 7.445 ( -0.749 -1.656 0.482) 1.880 7.525 ( -1.965 -3.199 -4.565) 5.910 7.975 ( -4.364 0.067 3.088) 5.346 8.030 ( -5.015 0.553 -1.373) 5.229 8.097 ( -2.607 -0.887 3.219) 4.236 8.186 ( -0.543 0.023 -3.172) 3.218 8.220 ( 3.043 -0.501 0.551) 3.133 8.255 ( 2.428 -2.136 -2.018) 3.812 8.508 ( -0.245 1.319 1.933) 2.353 8.561 ( -1.135 2.016 -2.358) 3.303 8.748 ( -1.954 -1.452 0.976) 2.623 8.770 ( -1.905 -1.583 -0.832) 2.613 9.231 ( -3.460 -1.028 3.555) 5.066 9.290 ( -3.537 -0.880 -1.647) 3.999 9.398 ( 0.958 -1.329 2.167) 2.717 9.449 ( 0.139 -0.865 -1.939) 2.128 9.547 ( 1.005 -0.864 1.360) 1.899 9.575 ( 0.711 -1.250 -1.005) 1.754 9.851 ( 0.385 0.020 0.792) 0.880 9.873 ( 0.072 0.045 -1.134) 1.137 10.094 ( 0.810 -0.098 0.586) 1.004 10.111 ( 0.869 0.042 -0.919) 1.266 12.322 ( -2.413 -3.472 7.791) 8.864 12.500 ( -4.271 -7.895 -8.607) 12.436 15.686 ( -2.601 2.400 7.483) 8.277 15.845 ( -5.168 3.915 -7.262) 9.735 16.625 ( 0.458 -0.008 2.377) 2.421 16.665 ( -0.885 -1.158 -0.782) 1.654 16.965 ( 4.709 -1.220 6.172) 7.859 17.116 ( 1.601 -0.989 -7.284) 7.523 ======================= Grid point 114 (43/48) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 1.366 1.194 5.241) 5.546 1.114 ( -1.162 1.018 -2.246) 2.726 1.165 ( 0.323 4.112 0.488) 4.153 1.226 ( -0.986 -0.012 -3.486) 3.623 1.397 ( 1.153 2.304 -0.055) 2.577 1.418 ( 1.141 0.448 -2.073) 2.408 1.627 ( -0.701 1.678 3.763) 4.179 1.688 ( -1.793 1.194 -1.679) 2.731 1.779 ( 0.772 -0.246 3.046) 3.152 1.821 ( -0.995 0.183 -0.214) 1.034 1.895 ( 1.861 0.286 -0.045) 1.883 1.942 ( -1.020 -0.464 -3.310) 3.495 2.002 ( 0.661 -2.351 0.923) 2.611 2.033 ( 0.993 -1.096 -0.853) 1.707 2.090 ( 0.836 0.219 0.501) 0.999 2.131 ( 0.799 -0.098 -2.253) 2.392 2.178 ( 0.140 -0.816 2.274) 2.420 2.220 ( -1.284 0.744 -0.679) 1.632 2.311 ( 0.333 -0.555 1.177) 1.343 2.341 ( -0.696 0.659 -0.999) 1.384 2.377 ( -1.378 1.140 0.190) 1.799 2.404 ( -0.779 0.840 -0.456) 1.233 2.456 ( -1.494 -0.368 1.719) 2.307 2.509 ( -0.896 1.529 -2.641) 3.181 2.587 ( -1.948 0.538 1.880) 2.760 2.642 ( -2.304 1.381 -3.268) 4.230 2.746 ( 0.805 -1.297 2.451) 2.888 2.792 ( 1.981 -1.115 -1.368) 2.653 2.830 ( 0.710 2.141 0.658) 2.350 2.843 ( -0.591 2.481 -0.800) 2.672 3.027 ( -0.034 -1.554 0.339) 1.591 3.037 ( 0.597 -0.772 -0.419) 1.062 3.216 ( 6.457 3.309 4.973) 8.796 3.295 ( 3.045 2.228 -2.429) 4.487 3.451 ( 0.238 0.121 1.448) 1.472 3.488 ( 1.370 -1.275 -0.985) 2.115 3.615 ( 0.170 -0.015 2.311) 2.317 3.659 ( 0.240 -0.058 -1.350) 1.373 3.693 ( 0.507 -1.576 0.284) 1.680 3.707 ( 0.113 -2.084 -0.827) 2.245 3.896 ( 2.052 2.119 1.119) 3.155 3.925 ( 2.340 1.877 -1.494) 3.351 4.133 ( -0.611 1.995 1.896) 2.819 4.164 ( -1.966 2.189 -0.984) 3.103 4.468 ( 3.957 1.695 1.777) 4.657 4.518 ( 2.945 1.301 -2.853) 4.302 4.697 ( 0.033 -0.675 2.702) 2.785 4.724 ( 0.153 -0.776 0.348) 0.864 4.935 ( 2.744 2.573 1.452) 4.032 5.003 ( 1.264 0.858 -4.900) 5.133 5.323 ( 10.945 -1.787 8.480) 13.961 5.469 ( 11.950 -1.606 -4.295) 12.800 5.713 ( 1.483 4.976 2.875) 5.935 5.797 ( -2.803 5.850 -4.764) 8.048 6.625 ( -0.509 8.196 2.463) 8.573 6.682 ( 1.942 6.295 -1.926) 6.864 6.743 ( 3.862 3.293 3.257) 6.031 6.869 ( 6.538 0.891 -7.620) 10.080 7.274 ( -1.504 1.142 5.563) 5.875 7.387 ( -1.433 0.734 -2.155) 2.690 7.432 ( 0.552 -1.726 1.439) 2.314 7.520 ( 1.784 -0.120 -3.766) 4.169 7.873 ( -5.291 1.014 1.839) 5.692 7.916 ( -6.043 1.372 -1.386) 6.349 8.043 ( -2.041 -1.933 3.884) 4.794 8.140 ( -3.436 -1.670 -4.587) 5.970 8.281 ( 3.051 -0.395 2.757) 4.131 8.314 ( 2.978 0.338 -0.407) 3.024 8.492 ( -1.480 1.039 0.799) 1.977 8.533 ( -1.768 2.023 -2.585) 3.728 8.694 ( -2.778 -0.993 1.891) 3.504 8.733 ( -1.456 -1.192 -1.469) 2.387 9.154 ( -3.357 -0.947 2.803) 4.475 9.209 ( -3.994 -0.879 -2.037) 4.569 9.409 ( 0.281 -0.969 1.921) 2.170 9.446 ( -0.318 -0.902 -1.101) 1.459 9.571 ( 1.136 -0.369 0.985) 1.548 9.593 ( 0.844 -0.690 -0.758) 1.328 9.859 ( 0.283 -0.393 0.365) 0.606 9.872 ( -0.149 -0.268 -0.820) 0.875 10.115 ( 1.148 -0.079 0.442) 1.232 10.131 ( 0.920 0.077 -0.936) 1.315 12.264 ( -2.661 -3.151 5.376) 6.776 12.387 ( -5.991 -6.246 -5.990) 10.525 15.627 ( -2.613 1.857 5.076) 6.004 15.725 ( -5.715 2.720 -3.907) 7.438 16.617 ( -1.161 -1.170 2.213) 2.760 16.634 ( -1.739 -1.338 0.887) 2.367 17.085 ( 5.971 -0.142 1.702) 6.211 17.165 ( 2.804 0.145 -5.293) 5.992 ======================= Grid point 115 (44/48) ======================= q-point: ( 0.43 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.302 0.507 3.908) 3.952 1.073 ( -1.962 0.239 1.517) 2.491 1.170 ( 0.332 3.429 -3.444) 4.871 1.210 ( -0.876 0.815 -5.829) 5.950 1.431 ( 1.787 1.797 0.411) 2.568 1.454 ( 1.814 1.048 -1.850) 2.795 1.597 ( -0.929 2.873 2.145) 3.704 1.632 ( -3.086 2.593 -1.322) 4.242 1.779 ( -0.646 0.914 1.654) 1.997 1.793 ( -0.692 0.687 0.189) 0.993 1.927 ( 1.214 -1.580 1.785) 2.675 1.941 ( 0.394 -2.619 0.623) 2.721 2.030 ( 1.291 -0.389 1.163) 1.781 2.046 ( -0.159 -0.082 1.030) 1.045 2.078 ( -0.282 -2.207 -1.566) 2.721 2.109 ( -2.144 -1.026 -2.404) 3.381 2.203 ( 0.880 0.429 0.500) 1.099 2.218 ( 0.943 1.525 -0.733) 1.937 2.316 ( 0.067 0.935 0.954) 1.337 2.329 ( -0.211 0.947 0.146) 0.981 2.374 ( 0.147 -0.543 -0.111) 0.573 2.397 ( 0.205 1.746 -1.072) 2.059 2.452 ( 1.247 -0.496 1.485) 2.001 2.495 ( -1.406 -0.410 -1.267) 1.937 2.554 ( -0.067 2.793 -0.246) 2.804 2.588 ( -2.545 2.200 -2.725) 4.330 2.751 ( 0.105 -0.650 1.807) 1.923 2.783 ( -1.491 -0.274 -1.002) 1.818 2.850 ( 0.733 1.020 0.355) 1.305 2.861 ( 0.934 1.110 -0.542) 1.549 3.029 ( 0.259 -2.412 0.508) 2.478 3.047 ( 0.289 -2.117 -0.959) 2.342 3.308 ( 2.077 2.218 1.513) 3.394 3.332 ( 0.864 1.649 -0.841) 2.043 3.479 ( 1.941 -0.107 3.592) 4.084 3.514 ( 0.244 -1.254 1.535) 1.998 3.615 ( 0.222 0.499 1.136) 1.260 3.646 ( -0.808 -0.246 -1.072) 1.365 3.710 ( 0.542 -1.234 0.091) 1.351 3.718 ( 0.591 -1.827 -0.804) 2.082 3.936 ( 1.702 1.557 0.719) 2.416 3.959 ( 0.757 1.274 -1.209) 1.913 4.105 ( -1.471 1.041 -0.004) 1.802 4.116 ( -1.954 1.012 -1.051) 2.439 4.534 ( 2.164 3.160 1.171) 4.005 4.563 ( 0.932 3.223 -1.466) 3.661 4.698 ( 0.148 -1.460 2.304) 2.731 4.724 ( -0.218 -1.118 0.030) 1.139 4.993 ( 2.135 4.208 1.274) 4.887 5.034 ( 1.121 4.459 -2.444) 5.207 5.442 ( 2.734 0.744 7.161) 7.701 5.521 ( -4.060 0.848 1.038) 4.276 5.824 ( 5.725 0.586 -1.227) 5.884 5.878 ( 5.900 0.018 -5.244) 7.893 6.621 ( 0.180 7.691 1.934) 7.933 6.671 ( -0.861 7.843 -1.964) 8.131 6.878 ( 5.488 1.625 3.199) 6.557 6.990 ( 3.681 2.070 -6.121) 7.436 7.219 ( -1.599 -2.034 2.332) 3.483 7.304 ( -4.121 -1.544 -4.888) 6.577 7.517 ( 4.523 -1.003 2.722) 5.374 7.555 ( 0.915 -1.898 -0.750) 2.237 7.769 ( -3.713 2.078 1.579) 4.538 7.790 ( -4.915 2.050 -0.205) 5.330 8.028 ( 0.622 -1.559 1.295) 2.121 8.069 ( -2.840 -1.968 -2.195) 4.094 8.346 ( 2.680 1.655 2.702) 4.150 8.374 ( 2.718 1.721 0.655) 3.283 8.450 ( -2.331 0.536 0.272) 2.407 8.481 ( -2.639 0.576 -1.710) 3.197 8.653 ( -0.931 -0.623 2.112) 2.391 8.713 ( -0.470 -0.932 -2.399) 2.616 9.108 ( -0.862 -0.841 1.112) 1.639 9.139 ( -2.310 -0.974 -1.606) 2.977 9.413 ( 0.066 -0.696 1.644) 1.787 9.440 ( -0.210 -1.014 -0.625) 1.210 9.589 ( 0.485 0.105 0.802) 0.943 9.606 ( 0.343 -0.174 -0.549) 0.670 9.863 ( 0.182 -0.598 0.017) 0.626 9.868 ( -0.209 -0.550 -0.383) 0.702 10.135 ( 0.638 -0.009 0.024) 0.638 10.143 ( 0.240 0.011 -0.668) 0.710 12.233 ( 0.077 -3.355 1.817) 3.816 12.277 ( -4.061 -4.470 -2.272) 6.452 15.595 ( -0.234 1.497 2.241) 2.705 15.628 ( -3.208 1.736 -0.828) 3.740 16.594 ( -0.713 -1.592 2.067) 2.704 16.604 ( -0.898 -1.595 1.190) 2.183 17.184 ( 3.142 0.545 -0.976) 3.335 17.208 ( 0.782 0.680 -3.070) 3.240 ======================= Grid point 119 (45/48) ======================= q-point: ( 0.00 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.000 0.678 7.091) 7.124 1.112 ( 0.000 -0.456 -1.208) 1.291 1.263 ( 0.000 3.867 0.037) 3.867 1.305 ( 0.000 -0.631 -3.513) 3.569 1.361 ( 0.000 1.699 2.591) 3.098 1.437 ( 0.000 -0.861 -2.448) 2.595 1.554 ( 0.000 0.718 4.928) 4.980 1.693 ( 0.000 0.123 -7.097) 7.098 1.730 ( 0.000 1.763 4.642) 4.965 1.803 ( 0.000 -1.153 1.391) 1.806 1.896 ( 0.000 1.920 -3.586) 4.068 1.896 ( 0.000 -1.572 1.789) 2.382 1.936 ( 0.000 -1.060 -1.630) 1.944 1.942 ( 0.000 -1.837 -4.632) 4.983 2.120 ( 0.000 -0.732 0.082) 0.736 2.151 ( 0.000 -0.156 -2.344) 2.349 2.151 ( 0.000 1.530 2.676) 3.083 2.201 ( 0.000 -1.205 -1.191) 1.694 2.286 ( 0.000 -0.184 1.192) 1.206 2.342 ( 0.000 -2.740 -2.728) 3.866 2.364 ( 0.000 -0.689 1.133) 1.326 2.384 ( 0.000 -0.888 -1.001) 1.339 2.531 ( 0.000 -0.212 1.744) 1.757 2.591 ( 0.000 0.621 -2.977) 3.041 2.648 ( 0.000 1.252 2.985) 3.237 2.717 ( 0.000 1.284 -2.832) 3.109 2.742 ( 0.000 0.605 0.939) 1.117 2.757 ( 0.000 -0.504 -0.593) 0.778 2.929 ( 0.000 0.104 1.033) 1.038 2.934 ( 0.000 0.373 2.715) 2.741 2.964 ( 0.000 0.642 -2.074) 2.171 2.987 ( 0.000 -0.308 -2.341) 2.361 3.208 ( 0.000 9.776 6.199) 11.576 3.319 ( 0.000 3.778 -3.449) 5.116 3.429 ( 0.000 -3.935 1.899) 4.369 3.457 ( 0.000 -2.798 -0.641) 2.871 3.553 ( 0.000 0.206 2.377) 2.386 3.589 ( 0.000 0.024 -0.981) 0.981 3.693 ( 0.000 -0.667 -0.956) 1.166 3.701 ( 0.000 -1.076 -1.662) 1.980 3.858 ( 0.000 1.732 1.473) 2.274 3.884 ( 0.000 1.405 -1.009) 1.730 4.201 ( 0.000 1.607 4.051) 4.358 4.242 ( 0.000 -2.699 5.130) 5.796 4.275 ( 0.000 1.830 -2.729) 3.285 4.352 ( 0.000 -2.162 -4.908) 5.363 4.719 ( 0.000 0.931 2.710) 2.866 4.754 ( 0.000 0.662 -0.463) 0.808 4.897 ( 0.000 -0.198 0.115) 0.229 4.923 ( 0.000 0.562 0.998) 1.146 4.948 ( 0.000 -0.874 -1.229) 1.508 4.994 ( 0.000 -3.728 -8.846) 9.599 5.991 ( 0.000 7.619 6.990) 10.340 6.065 ( 0.000 1.345 0.227) 1.364 6.559 ( 0.000 1.432 1.150) 1.837 6.624 ( 0.000 -0.755 -4.939) 4.997 6.902 ( 0.000 5.890 2.994) 6.607 6.933 ( 0.000 2.857 0.693) 2.940 7.322 ( 0.000 5.115 8.281) 9.733 7.436 ( 0.000 0.273 -1.542) 1.566 7.443 ( 0.000 0.385 -0.483) 0.618 7.481 ( 0.000 -1.923 -3.411) 3.916 8.000 ( 0.000 -1.103 5.015) 5.135 8.110 ( 0.000 -0.152 1.606) 1.613 8.139 ( 0.000 -0.389 -3.742) 3.763 8.152 ( 0.000 -0.458 -2.494) 2.536 8.166 ( 0.000 -0.023 0.181) 0.182 8.195 ( 0.000 -0.628 -5.750) 5.784 8.525 ( 0.000 0.152 3.529) 3.532 8.595 ( 0.000 0.226 -2.324) 2.335 8.749 ( 0.000 -0.201 1.007) 1.027 8.773 ( 0.000 -0.296 -0.969) 1.013 9.259 ( 0.000 -0.340 3.612) 3.628 9.318 ( 0.000 -0.612 -2.043) 2.132 9.354 ( 0.000 -0.601 3.231) 3.287 9.423 ( 0.000 -0.728 -2.656) 2.754 9.524 ( 0.000 -0.068 0.467) 0.472 9.541 ( 0.000 -0.894 -0.766) 1.177 9.852 ( 0.000 0.146 0.923) 0.934 9.874 ( 0.000 0.063 -1.111) 1.113 10.084 ( 0.000 -0.003 0.729) 0.729 10.100 ( 0.000 -0.039 -0.713) 0.714 12.305 ( 0.000 -0.054 2.963) 2.964 12.388 ( 0.000 -5.497 -4.624) 7.183 15.754 ( 0.000 0.872 9.617) 9.657 15.968 ( 0.000 1.388 -10.288) 10.381 16.629 ( 0.000 0.758 0.985) 1.243 16.650 ( 0.000 -0.920 -0.995) 1.355 16.893 ( 0.000 -0.379 9.394) 9.402 17.079 ( 0.000 -0.451 -7.958) 7.971 ======================= Grid point 120 (46/48) ======================= q-point: ( 0.14 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 0.838 0.356 6.645) 6.707 1.122 ( 0.757 -0.184 -2.173) 2.309 1.251 ( -0.945 3.027 -1.058) 3.343 1.267 ( -2.236 0.246 -2.499) 3.363 1.391 ( 1.485 -0.309 0.273) 1.541 1.434 ( 0.222 1.330 -2.708) 3.026 1.611 ( 4.401 0.859 5.097) 6.788 1.707 ( 0.597 0.132 -2.656) 2.726 1.767 ( 0.799 1.217 3.460) 3.754 1.798 ( 1.032 -1.050 2.757) 3.126 1.862 ( -0.712 -1.230 -2.078) 2.517 1.904 ( 2.278 -0.866 -4.197) 4.853 1.975 ( 1.042 0.194 0.104) 1.065 2.008 ( 1.378 -0.702 -2.196) 2.686 2.071 ( -0.847 -0.464 -0.502) 1.089 2.090 ( -0.693 -0.648 -2.316) 2.503 2.194 ( 0.337 1.033 3.553) 3.716 2.253 ( 2.635 0.098 -0.897) 2.785 2.284 ( -1.468 -0.561 0.726) 1.731 2.322 ( 0.082 -1.726 -1.881) 2.554 2.390 ( 1.352 -0.102 0.474) 1.436 2.404 ( 1.776 -1.074 -0.656) 2.177 2.511 ( -1.856 0.050 0.890) 2.059 2.551 ( -3.288 -0.093 -1.992) 3.846 2.636 ( -1.086 1.012 2.539) 2.941 2.686 ( -1.701 0.695 -0.792) 2.001 2.759 ( -0.085 0.431 -0.773) 0.889 2.770 ( -0.383 0.015 -2.086) 2.121 2.875 ( -1.741 0.926 1.271) 2.346 2.895 ( -1.432 0.364 -0.202) 1.492 2.999 ( 1.308 0.085 0.317) 1.348 3.019 ( 1.205 -0.267 -1.198) 1.720 3.224 ( 2.154 7.848 5.373) 9.752 3.314 ( 0.149 2.454 -2.578) 3.562 3.421 ( -0.051 -2.927 1.489) 3.284 3.443 ( -0.756 -2.399 -0.593) 2.584 3.585 ( 2.344 0.038 2.004) 3.084 3.615 ( 1.985 -0.233 -0.773) 2.143 3.683 ( -0.743 -0.576 -0.756) 1.206 3.688 ( -0.988 -0.869 -1.255) 1.818 3.889 ( 2.416 1.321 0.969) 2.919 3.906 ( 1.780 0.947 -0.695) 2.132 4.187 ( -0.837 1.126 3.480) 3.752 4.248 ( -1.864 1.332 -2.107) 3.113 4.338 ( 7.535 -1.123 3.753) 8.492 4.425 ( 5.626 -0.827 -4.184) 7.059 4.707 ( -0.992 0.508 2.553) 2.786 4.737 ( -1.458 0.284 -0.254) 1.506 4.911 ( 1.853 0.541 0.162) 1.937 4.959 ( 1.616 -1.112 -3.427) 3.949 5.040 ( 10.455 -0.064 2.279) 10.701 5.123 ( 11.540 -2.690 -6.060) 13.310 5.934 ( -5.117 6.753 6.347) 10.587 6.004 ( -5.384 1.306 -0.031) 5.540 6.611 ( 4.803 1.528 0.833) 5.109 6.664 ( 3.596 -0.837 -3.980) 5.429 6.879 ( -2.002 5.273 2.484) 6.163 6.913 ( -1.276 3.313 -0.340) 3.567 7.344 ( 0.792 4.097 5.470) 6.880 7.409 ( -1.567 -1.647 -1.117) 2.533 7.441 ( -1.070 1.435 0.130) 1.795 7.495 ( 1.658 -0.516 -2.544) 3.080 7.965 ( -2.878 -0.668 4.070) 5.030 8.045 ( -4.494 1.098 -1.141) 4.765 8.074 ( -3.412 -0.863 0.864) 3.624 8.153 ( -2.307 -2.368 -7.189) 7.912 8.211 ( 3.114 0.011 1.452) 3.436 8.245 ( 3.718 0.318 -1.888) 4.182 8.522 ( -0.411 0.080 2.992) 3.022 8.584 ( -0.999 0.295 -2.266) 2.494 8.731 ( -1.615 -0.194 0.954) 1.886 8.752 ( -1.865 -0.262 -0.745) 2.025 9.215 ( -3.425 -0.366 3.266) 4.747 9.275 ( -3.447 -0.425 -2.304) 4.168 9.375 ( 1.227 -0.647 2.950) 3.260 9.430 ( 0.245 -0.619 -1.740) 1.863 9.538 ( 1.278 0.066 0.206) 1.297 9.551 ( 0.978 -0.920 -0.696) 1.513 9.852 ( 0.036 0.032 0.799) 0.800 9.873 ( -0.110 0.017 -1.131) 1.137 10.093 ( 0.809 -0.006 0.815) 1.148 10.111 ( 0.936 -0.009 -0.822) 1.246 12.280 ( -2.309 -0.134 2.756) 3.597 12.354 ( -3.099 -5.036 -4.064) 7.175 15.720 ( -2.954 0.766 8.408) 8.945 15.898 ( -5.888 1.187 -8.091) 10.077 16.627 ( -0.642 0.201 1.393) 1.547 16.643 ( -0.909 -0.762 -0.129) 1.193 16.953 ( 5.494 -0.125 6.386) 8.425 17.105 ( 2.487 -0.161 -7.268) 7.684 ======================= Grid point 121 (47/48) ======================= q-point: ( 0.29 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.648 0.017 5.478) 5.517 1.124 ( -1.286 0.043 -2.261) 2.602 1.225 ( -0.828 0.131 -2.183) 2.338 1.239 ( -0.845 1.937 -2.890) 3.581 1.423 ( 1.975 0.498 -0.021) 2.037 1.453 ( 1.370 1.711 -2.369) 3.228 1.663 ( -0.494 1.504 2.416) 2.889 1.691 ( -1.580 -0.550 -0.115) 1.677 1.767 ( 2.278 -0.726 4.026) 4.683 1.834 ( 0.063 0.390 -0.122) 0.413 1.905 ( 2.028 0.910 -0.831) 2.373 1.930 ( -1.117 0.173 -1.218) 1.662 1.954 ( -0.830 -2.011 -0.329) 2.200 1.993 ( 1.495 -1.821 -2.327) 3.311 2.097 ( 0.203 0.204 0.386) 0.481 2.115 ( -0.443 -0.573 -1.329) 1.514 2.188 ( 1.046 0.784 4.512) 4.697 2.233 ( -1.255 -0.215 1.680) 2.108 2.306 ( 1.861 0.521 -1.477) 2.432 2.328 ( 0.240 -0.967 -2.217) 2.430 2.402 ( -0.897 1.562 0.666) 1.920 2.426 ( -0.272 -0.075 -1.050) 1.087 2.462 ( -1.522 1.063 1.692) 2.512 2.501 ( -1.234 -1.958 -1.547) 2.784 2.608 ( -1.131 0.962 1.834) 2.360 2.661 ( -0.904 0.449 -1.511) 1.817 2.728 ( -1.417 -0.156 -0.042) 1.426 2.757 ( -0.125 -1.408 -1.511) 2.070 2.881 ( 1.091 2.212 0.564) 2.530 2.897 ( 0.784 1.430 -1.000) 1.913 3.000 ( -1.063 -0.618 0.587) 1.362 3.017 ( -1.112 -1.074 -0.854) 1.766 3.289 ( 3.302 3.174 2.765) 5.350 3.328 ( 1.023 0.265 -0.995) 1.452 3.445 ( 1.199 -0.581 0.606) 1.464 3.447 ( 1.960 -1.653 0.939) 2.730 3.621 ( 0.747 0.490 1.739) 1.955 3.653 ( 0.895 -0.347 -0.227) 0.986 3.670 ( 0.077 -0.710 -0.746) 1.032 3.679 ( 0.661 -0.420 -1.018) 1.284 3.934 ( 1.703 1.279 0.518) 2.192 3.947 ( 1.892 0.185 -0.572) 1.985 4.161 ( -1.784 0.614 1.869) 2.656 4.196 ( -3.220 0.812 -1.341) 3.581 4.501 ( 7.038 1.056 1.680) 7.313 4.542 ( 4.927 0.642 -2.052) 5.376 4.687 ( -0.897 -0.029 1.671) 1.897 4.704 ( -1.252 -0.928 0.180) 1.569 4.979 ( 4.586 1.236 1.652) 5.029 5.019 ( 4.072 0.463 -2.022) 4.570 5.301 ( 12.074 -0.055 5.671) 13.340 5.413 ( 13.411 -2.546 -4.094) 14.251 5.814 ( -4.869 3.287 3.379) 6.777 5.886 ( -4.182 2.013 -2.883) 5.464 6.735 ( 5.112 1.971 0.787) 5.535 6.757 ( 5.695 0.951 -0.068) 5.774 6.835 ( -1.534 3.527 1.009) 3.976 6.910 ( 1.737 2.415 -4.915) 5.745 7.303 ( -4.009 1.717 0.771) 4.429 7.352 ( -3.608 -2.108 -3.193) 5.259 7.467 ( 2.652 2.466 3.639) 5.134 7.522 ( 0.737 -0.184 -1.367) 1.564 7.891 ( -4.264 0.532 2.751) 5.102 7.942 ( -5.687 0.854 -0.795) 5.805 8.013 ( -1.609 -0.370 1.707) 2.375 8.087 ( -3.366 -2.565 -5.482) 6.925 8.283 ( 3.750 0.330 2.712) 4.639 8.320 ( 3.479 0.206 -0.932) 3.608 8.504 ( -1.400 0.143 1.960) 2.413 8.552 ( -2.139 0.070 -2.117) 3.010 8.688 ( -2.297 0.354 1.175) 2.604 8.710 ( -1.846 -0.832 -0.708) 2.145 9.141 ( -3.243 -0.284 2.258) 3.962 9.194 ( -4.080 -0.465 -2.535) 4.826 9.394 ( 0.611 -0.417 2.241) 2.360 9.427 ( -0.417 -0.622 -0.679) 1.011 9.569 ( 1.485 0.114 0.276) 1.515 9.579 ( 1.504 -0.502 -0.618) 1.701 9.853 ( 0.018 -0.151 0.455) 0.479 9.868 ( -0.405 -0.099 -0.917) 1.007 10.115 ( 1.164 -0.011 0.708) 1.362 10.132 ( 0.908 0.011 -0.849) 1.243 12.222 ( -2.838 -0.460 2.096) 3.558 12.273 ( -4.231 -3.857 -2.605) 6.290 15.652 ( -3.040 0.533 5.646) 6.435 15.761 ( -6.555 0.777 -4.377) 7.920 16.598 ( -1.781 -0.503 2.084) 2.787 16.612 ( -1.895 -0.611 0.549) 2.065 17.088 ( 6.596 0.237 2.014) 6.901 17.172 ( 3.464 0.287 -5.355) 6.384 ======================= Grid point 122 (48/48) ======================= q-point: ( 0.43 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 0.461 -0.069 3.440) 3.471 1.073 ( -2.626 -0.126 0.823) 2.755 1.218 ( -0.268 1.095 -2.701) 2.926 1.226 ( -0.240 0.474 -3.329) 3.372 1.469 ( 1.824 1.281 -0.510) 2.286 1.482 ( 1.104 1.082 -1.569) 2.202 1.650 ( 0.327 1.573 1.461) 2.171 1.673 ( -0.537 0.953 -0.380) 1.158 1.793 ( -1.189 0.600 1.476) 1.988 1.805 ( -1.448 -0.033 0.508) 1.535 1.888 ( -0.164 -0.997 0.542) 1.147 1.903 ( -0.751 -0.945 0.063) 1.209 1.992 ( 1.449 -0.920 -0.069) 1.718 2.021 ( 0.051 -1.778 -1.998) 2.675 2.070 ( -0.744 0.547 0.987) 1.352 2.087 ( -0.927 -0.972 -0.546) 1.450 2.229 ( 1.618 1.064 2.991) 3.563 2.246 ( 1.149 0.246 1.692) 2.060 2.330 ( 0.657 0.435 -0.606) 0.994 2.340 ( 0.671 0.032 -1.416) 1.567 2.379 ( -0.731 1.580 0.939) 1.978 2.409 ( -0.792 -0.552 -1.448) 1.741 2.450 ( -0.030 0.158 1.424) 1.433 2.473 ( -1.525 -1.351 -0.228) 2.050 2.607 ( 0.853 1.928 -0.107) 2.111 2.637 ( -1.248 1.626 -2.227) 3.027 2.727 ( 0.798 -0.804 0.979) 1.497 2.755 ( -0.311 -1.753 -1.021) 2.053 2.895 ( 0.101 2.686 0.071) 2.689 2.908 ( 0.255 2.546 -1.066) 2.772 2.976 ( -0.718 -2.212 0.602) 2.402 2.994 ( -0.724 -2.774 -0.971) 3.027 3.342 ( 1.502 0.785 0.206) 1.708 3.352 ( 0.934 0.268 -0.786) 1.250 3.471 ( 1.075 -0.302 2.446) 2.689 3.480 ( 0.706 -1.188 1.935) 2.378 3.628 ( 0.376 0.459 0.952) 1.122 3.643 ( -0.809 -0.005 -0.093) 0.815 3.695 ( 1.077 -0.344 -0.215) 1.151 3.699 ( 0.675 -0.187 -0.485) 0.851 3.962 ( 1.060 0.776 0.424) 1.380 3.974 ( 0.484 0.166 -0.479) 0.701 4.121 ( -1.525 0.390 -0.215) 1.589 4.130 ( -2.365 0.322 -1.044) 2.605 4.597 ( 2.206 2.581 1.271) 3.625 4.621 ( 2.208 1.590 -0.997) 2.898 4.667 ( -0.389 -0.952 2.009) 2.257 4.694 ( -0.288 -1.621 -0.538) 1.732 5.077 ( 3.683 3.227 2.712) 5.598 5.108 ( 3.374 1.537 0.023) 3.708 5.438 ( 2.043 -0.151 9.021) 9.250 5.502 ( -3.638 -1.859 5.104) 6.537 5.842 ( 5.422 0.700 -5.769) 7.948 5.884 ( 2.262 0.347 -7.845) 8.172 6.771 ( 0.014 5.004 2.401) 5.551 6.801 ( -0.410 2.738 1.582) 3.189 6.914 ( 5.592 2.094 -2.279) 6.391 6.984 ( 3.516 -1.536 -6.760) 7.773 7.224 ( -2.483 1.566 0.463) 2.972 7.273 ( -3.452 -1.499 -3.811) 5.356 7.516 ( 1.665 0.619 1.457) 2.298 7.531 ( 0.238 -0.516 0.042) 0.570 7.807 ( -2.790 1.068 1.440) 3.316 7.825 ( -4.428 0.942 0.079) 4.528 8.008 ( 0.640 -0.279 0.635) 0.944 8.033 ( -1.764 -1.227 -1.893) 2.864 8.362 ( 3.413 0.375 2.971) 4.540 8.385 ( 2.430 -0.437 0.914) 2.632 8.468 ( -1.612 0.991 0.671) 2.007 8.494 ( -3.084 0.210 -0.989) 3.245 8.651 ( -0.978 0.664 1.055) 1.585 8.681 ( -0.802 -1.753 -1.148) 2.244 9.098 ( -0.664 -0.180 0.297) 0.750 9.122 ( -2.481 -0.543 -1.826) 3.128 9.403 ( 0.302 -0.150 1.336) 1.378 9.418 ( -0.397 -0.813 0.063) 0.907 9.594 ( 0.795 0.318 0.320) 0.915 9.602 ( 0.576 -0.173 -0.320) 0.681 9.854 ( 0.113 -0.255 0.024) 0.280 9.859 ( -0.383 -0.235 -0.448) 0.634 10.136 ( 0.743 0.018 0.183) 0.765 10.143 ( 0.129 -0.026 -0.489) 0.507 12.180 ( -0.789 -1.201 0.914) 1.703 12.199 ( -2.491 -2.432 -0.770) 3.565 15.614 ( -0.272 0.383 2.416) 2.462 15.650 ( -3.728 0.421 -0.915) 3.862 16.570 ( -0.689 -0.575 1.858) 2.063 16.577 ( -1.141 -0.780 1.116) 1.777 17.197 ( 3.429 0.453 -0.890) 3.571 17.223 ( 0.907 0.482 -3.148) 3.311 =================== 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 3/22050 10.0 12.445 11.682 12.551 0.000 0.000 0.000 3/22050 20.0 1.726 1.744 2.104 0.000 0.000 0.000 3/22050 30.0 0.800 0.811 1.015 0.000 0.000 0.000 3/22050 40.0 0.531 0.535 0.670 0.000 0.000 0.000 3/22050 50.0 0.411 0.408 0.508 0.000 0.000 0.000 3/22050 60.0 0.344 0.336 0.415 0.000 0.000 0.000 3/22050 70.0 0.302 0.288 0.355 0.000 0.000 0.000 3/22050 80.0 0.272 0.255 0.313 0.000 0.000 0.000 3/22050 90.0 0.249 0.230 0.282 0.000 0.000 0.000 3/22050 100.0 0.232 0.211 0.259 0.000 0.000 0.000 3/22050 110.0 0.219 0.196 0.240 0.000 0.000 0.000 3/22050 120.0 0.207 0.183 0.226 0.000 0.000 0.000 3/22050 130.0 0.198 0.173 0.213 0.000 0.000 0.000 3/22050 140.0 0.190 0.164 0.203 0.000 0.000 0.000 3/22050 150.0 0.184 0.157 0.195 0.000 0.000 0.000 3/22050 160.0 0.178 0.150 0.187 0.000 0.000 0.000 3/22050 170.0 0.172 0.144 0.181 0.000 0.000 0.000 3/22050 180.0 0.168 0.138 0.175 0.000 0.000 0.000 3/22050 190.0 0.163 0.134 0.169 0.000 0.000 0.000 3/22050 200.0 0.159 0.129 0.164 0.000 0.000 0.000 3/22050 210.0 0.155 0.125 0.160 0.000 0.000 0.000 3/22050 220.0 0.151 0.121 0.155 0.000 0.000 0.000 3/22050 230.0 0.148 0.117 0.151 0.000 0.000 0.000 3/22050 240.0 0.144 0.113 0.148 0.000 0.000 0.000 3/22050 250.0 0.141 0.110 0.144 0.000 0.000 0.000 3/22050 260.0 0.138 0.107 0.141 0.000 0.000 0.000 3/22050 270.0 0.135 0.104 0.137 0.000 0.000 0.000 3/22050 280.0 0.132 0.101 0.134 0.000 0.000 0.000 3/22050 290.0 0.129 0.099 0.131 0.000 0.000 0.000 3/22050 300.0 0.126 0.096 0.128 0.000 0.000 0.000 3/22050 310.0 0.124 0.094 0.125 0.000 0.000 0.000 3/22050 320.0 0.121 0.091 0.123 0.000 0.000 0.000 3/22050 330.0 0.119 0.089 0.120 0.000 0.000 0.000 3/22050 340.0 0.116 0.087 0.118 0.000 0.000 0.000 3/22050 350.0 0.114 0.085 0.115 0.000 0.000 0.000 3/22050 360.0 0.112 0.083 0.113 0.000 0.000 0.000 3/22050 370.0 0.110 0.081 0.111 0.000 0.000 0.000 3/22050 380.0 0.108 0.080 0.109 0.000 0.000 0.000 3/22050 390.0 0.106 0.078 0.107 0.000 0.000 0.000 3/22050 400.0 0.104 0.076 0.105 0.000 0.000 0.000 3/22050 410.0 0.102 0.075 0.103 0.000 0.000 0.000 3/22050 420.0 0.100 0.073 0.101 0.000 0.000 0.000 3/22050 430.0 0.098 0.072 0.099 0.000 0.000 0.000 3/22050 440.0 0.097 0.070 0.097 0.000 0.000 0.000 3/22050 450.0 0.095 0.069 0.096 0.000 0.000 0.000 3/22050 460.0 0.093 0.068 0.094 0.000 0.000 0.000 3/22050 470.0 0.092 0.066 0.092 0.000 0.000 0.000 3/22050 480.0 0.090 0.065 0.091 0.000 0.000 0.000 3/22050 490.0 0.089 0.064 0.089 0.000 0.000 0.000 3/22050 500.0 0.087 0.063 0.088 0.000 0.000 0.000 3/22050 510.0 0.086 0.062 0.086 0.000 0.000 0.000 3/22050 520.0 0.085 0.061 0.085 0.000 0.000 0.000 3/22050 530.0 0.083 0.060 0.084 0.000 0.000 0.000 3/22050 540.0 0.082 0.059 0.082 0.000 0.000 0.000 3/22050 550.0 0.081 0.058 0.081 0.000 0.000 0.000 3/22050 560.0 0.080 0.057 0.080 0.000 0.000 0.000 3/22050 570.0 0.078 0.056 0.079 0.000 0.000 0.000 3/22050 580.0 0.077 0.055 0.078 0.000 0.000 0.000 3/22050 590.0 0.076 0.054 0.077 0.000 0.000 0.000 3/22050 600.0 0.075 0.053 0.075 0.000 0.000 0.000 3/22050 610.0 0.074 0.053 0.074 0.000 0.000 0.000 3/22050 620.0 0.073 0.052 0.073 0.000 0.000 0.000 3/22050 630.0 0.072 0.051 0.072 0.000 0.000 0.000 3/22050 640.0 0.071 0.050 0.071 0.000 0.000 0.000 3/22050 650.0 0.070 0.050 0.070 0.000 0.000 0.000 3/22050 660.0 0.069 0.049 0.070 0.000 0.000 0.000 3/22050 670.0 0.068 0.048 0.069 0.000 0.000 0.000 3/22050 680.0 0.067 0.048 0.068 0.000 0.000 0.000 3/22050 690.0 0.067 0.047 0.067 0.000 0.000 0.000 3/22050 700.0 0.066 0.046 0.066 0.000 0.000 0.000 3/22050 710.0 0.065 0.046 0.065 0.000 0.000 0.000 3/22050 720.0 0.064 0.045 0.064 0.000 0.000 0.000 3/22050 730.0 0.063 0.045 0.064 0.000 0.000 0.000 3/22050 740.0 0.063 0.044 0.063 0.000 0.000 0.000 3/22050 750.0 0.062 0.043 0.062 0.000 0.000 0.000 3/22050 760.0 0.061 0.043 0.061 0.000 0.000 0.000 3/22050 770.0 0.060 0.042 0.061 0.000 0.000 0.000 3/22050 780.0 0.060 0.042 0.060 0.000 0.000 0.000 3/22050 790.0 0.059 0.041 0.059 0.000 0.000 0.000 3/22050 800.0 0.058 0.041 0.059 0.000 0.000 0.000 3/22050 810.0 0.058 0.040 0.058 0.000 0.000 0.000 3/22050 820.0 0.057 0.040 0.057 0.000 0.000 0.000 3/22050 830.0 0.056 0.040 0.057 0.000 0.000 0.000 3/22050 840.0 0.056 0.039 0.056 0.000 0.000 0.000 3/22050 850.0 0.055 0.039 0.056 0.000 0.000 0.000 3/22050 860.0 0.055 0.038 0.055 0.000 0.000 0.000 3/22050 870.0 0.054 0.038 0.054 0.000 0.000 0.000 3/22050 880.0 0.054 0.037 0.054 0.000 0.000 0.000 3/22050 890.0 0.053 0.037 0.053 0.000 0.000 0.000 3/22050 900.0 0.052 0.037 0.053 0.000 0.000 0.000 3/22050 910.0 0.052 0.036 0.052 0.000 0.000 0.000 3/22050 920.0 0.051 0.036 0.052 0.000 0.000 0.000 3/22050 930.0 0.051 0.035 0.051 0.000 0.000 0.000 3/22050 940.0 0.050 0.035 0.051 0.000 0.000 0.000 3/22050 950.0 0.050 0.035 0.050 0.000 0.000 0.000 3/22050 960.0 0.049 0.034 0.050 0.000 0.000 0.000 3/22050 970.0 0.049 0.034 0.049 0.000 0.000 0.000 3/22050 980.0 0.048 0.034 0.049 0.000 0.000 0.000 3/22050 990.0 0.048 0.033 0.048 0.000 0.000 0.000 3/22050 1000.0 0.048 0.033 0.048 0.000 0.000 0.000 3/22050 Thermal conductivity related properties were written into "kappa-m775.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:30:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|