----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:28:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.256767979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.645390340000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.421082319999998 Atomic positions (fractional): *1 S 0.66312661232281 0.42695794488890 0.55225285522265 32.065 2 S 0.16312661232282 0.07304205511110 0.94774714477735 32.065 3 S 0.83687338767719 0.57304205511110 0.05225285522265 32.065 4 S 0.33687338767718 0.92695794488890 0.44774714477735 32.065 5 S 0.33687338767718 0.57304205511110 0.44774714477735 32.065 6 S 0.83687338767719 0.92695794488890 0.05225285522265 32.065 7 S 0.16312661232282 0.42695794488890 0.94774714477735 32.065 8 S 0.66312661232281 0.07304205511110 0.55225285522265 32.065 *9 S 0.19153498063510 0.75000000000000 0.75319473620360 32.065 10 S 0.69153498063510 0.75000000000000 0.74680526379640 32.065 11 S 0.30846501936490 0.25000000000000 0.25319473620360 32.065 12 S 0.80846501936490 0.25000000000000 0.24680526379640 32.065 *13 S 0.99089051061290 0.75000000000000 0.41237293870910 32.065 14 S 0.00910948938710 0.25000000000000 0.58762706129090 32.065 15 S 0.50910948938710 0.25000000000000 0.91237293870910 32.065 16 S 0.49089051061290 0.75000000000000 0.08762706129090 32.065 *17 K 0.05813249195019 0.45479141863717 0.28971057189824 39.098 *18 K 0.63442956815271 0.75000000000000 0.42129403559274 39.098 19 K 0.36557043184729 0.25000000000000 0.57870596440726 39.098 20 K 0.86557043184729 0.25000000000000 0.92129403559274 39.098 21 K 0.94186750804981 0.54520858136283 0.71028942810176 39.098 22 K 0.44186750804981 0.95479141863717 0.78971057189824 39.098 23 K 0.55813249195019 0.45479141863717 0.21028942810176 39.098 24 K 0.05813249195019 0.04520858136283 0.28971057189824 39.098 25 K 0.94186750804981 0.95479141863717 0.71028942810176 39.098 26 K 0.55813249195019 0.04520858136283 0.21028942810176 39.098 27 K 0.44186750804981 0.54520858136283 0.78971057189824 39.098 28 K 0.13442956815271 0.75000000000000 0.07870596440726 39.098 *29 Nb 0.21579186494965 0.75000000000000 0.51235545055432 92.906 30 Nb 0.71579186494965 0.75000000000000 0.98764454944568 92.906 31 Nb 0.28420813505036 0.25000000000000 0.01235545055432 92.906 32 Nb 0.78420813505035 0.25000000000000 0.48764454944568 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.256767979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.645390340000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.421082319999998 Atomic positions (fractional): *1 S 0.66312661232281 0.42695794488890 0.55225285522265 32.065 > 1 2 S 0.16312661232282 0.07304205511110 0.94774714477735 32.065 > 2 3 S 0.83687338767719 0.57304205511110 0.05225285522265 32.065 > 3 4 S 0.33687338767718 0.92695794488890 0.44774714477735 32.065 > 4 5 S 0.33687338767718 0.57304205511110 0.44774714477735 32.065 > 5 6 S 0.83687338767719 0.92695794488890 0.05225285522265 32.065 > 6 7 S 0.16312661232282 0.42695794488890 0.94774714477735 32.065 > 7 8 S 0.66312661232281 0.07304205511110 0.55225285522265 32.065 > 8 *9 S 0.19153498063510 0.75000000000000 0.75319473620360 32.065 > 9 10 S 0.69153498063510 0.75000000000000 0.74680526379640 32.065 > 10 11 S 0.30846501936490 0.25000000000000 0.25319473620360 32.065 > 11 12 S 0.80846501936490 0.25000000000000 0.24680526379640 32.065 > 12 *13 S 0.99089051061290 0.75000000000000 0.41237293870910 32.065 > 13 14 S 0.00910948938710 0.25000000000000 0.58762706129090 32.065 > 14 15 S 0.50910948938710 0.25000000000000 0.91237293870910 32.065 > 15 16 S 0.49089051061290 0.75000000000000 0.08762706129090 32.065 > 16 *17 K 0.05813249195019 0.45479141863717 0.28971057189824 39.098 > 17 *18 K 0.63442956815271 0.75000000000000 0.42129403559274 39.098 > 18 19 K 0.36557043184729 0.25000000000000 0.57870596440726 39.098 > 19 20 K 0.86557043184729 0.25000000000000 0.92129403559274 39.098 > 20 21 K 0.94186750804981 0.54520858136283 0.71028942810176 39.098 > 21 22 K 0.44186750804981 0.95479141863717 0.78971057189824 39.098 > 22 23 K 0.55813249195019 0.45479141863717 0.21028942810176 39.098 > 23 24 K 0.05813249195019 0.04520858136283 0.28971057189824 39.098 > 24 25 K 0.94186750804981 0.95479141863717 0.71028942810176 39.098 > 25 26 K 0.55813249195019 0.04520858136283 0.21028942810176 39.098 > 26 27 K 0.44186750804981 0.54520858136283 0.78971057189824 39.098 > 27 28 K 0.13442956815271 0.75000000000000 0.07870596440726 39.098 > 28 *29 Nb 0.21579186494965 0.75000000000000 0.51235545055432 92.906 > 29 30 Nb 0.71579186494965 0.75000000000000 0.98764454944568 92.906 > 30 31 Nb 0.28420813505036 0.25000000000000 0.01235545055432 92.906 > 31 32 Nb 0.78420813505035 0.25000000000000 0.48764454944568 92.906 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.513535959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.645390340000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.842164639999996 Atomic positions (fractional): *1 S 0.33156330616141 0.42695794488890 0.27612642761133 32.065 > 1 2 S 0.83156330616141 0.42695794488890 0.27612642761133 32.065 > 1 3 S 0.33156330616141 0.42695794488890 0.77612642761133 32.065 > 1 4 S 0.83156330616141 0.42695794488890 0.77612642761133 32.065 > 1 5 S 0.08156330616141 0.07304205511110 0.47387357238867 32.065 > 2 6 S 0.58156330616141 0.07304205511110 0.47387357238867 32.065 > 2 7 S 0.08156330616141 0.07304205511110 0.97387357238867 32.065 > 2 8 S 0.58156330616141 0.07304205511110 0.97387357238867 32.065 > 2 9 S 0.41843669383859 0.57304205511110 0.02612642761133 32.065 > 3 10 S 0.91843669383859 0.57304205511110 0.02612642761133 32.065 > 3 11 S 0.41843669383859 0.57304205511110 0.52612642761133 32.065 > 3 12 S 0.91843669383859 0.57304205511110 0.52612642761133 32.065 > 3 13 S 0.16843669383859 0.92695794488890 0.22387357238867 32.065 > 4 14 S 0.66843669383859 0.92695794488890 0.22387357238867 32.065 > 4 15 S 0.16843669383859 0.92695794488890 0.72387357238867 32.065 > 4 16 S 0.66843669383859 0.92695794488890 0.72387357238867 32.065 > 4 17 S 0.16843669383859 0.57304205511110 0.22387357238867 32.065 > 5 18 S 0.66843669383859 0.57304205511110 0.22387357238867 32.065 > 5 19 S 0.16843669383859 0.57304205511110 0.72387357238867 32.065 > 5 20 S 0.66843669383859 0.57304205511110 0.72387357238867 32.065 > 5 21 S 0.41843669383859 0.92695794488890 0.02612642761133 32.065 > 6 22 S 0.91843669383859 0.92695794488890 0.02612642761133 32.065 > 6 23 S 0.41843669383859 0.92695794488890 0.52612642761133 32.065 > 6 24 S 0.91843669383859 0.92695794488890 0.52612642761133 32.065 > 6 25 S 0.08156330616141 0.42695794488890 0.47387357238867 32.065 > 7 26 S 0.58156330616141 0.42695794488890 0.47387357238867 32.065 > 7 27 S 0.08156330616141 0.42695794488890 0.97387357238867 32.065 > 7 28 S 0.58156330616141 0.42695794488890 0.97387357238867 32.065 > 7 29 S 0.33156330616141 0.07304205511110 0.27612642761133 32.065 > 8 30 S 0.83156330616141 0.07304205511110 0.27612642761133 32.065 > 8 31 S 0.33156330616141 0.07304205511110 0.77612642761133 32.065 > 8 32 S 0.83156330616141 0.07304205511110 0.77612642761133 32.065 > 8 *33 S 0.09576749031755 0.75000000000000 0.37659736810180 32.065 > 9 34 S 0.59576749031755 0.75000000000000 0.37659736810180 32.065 > 9 35 S 0.09576749031755 0.75000000000000 0.87659736810180 32.065 > 9 36 S 0.59576749031755 0.75000000000000 0.87659736810180 32.065 > 9 37 S 0.34576749031755 0.75000000000000 0.37340263189820 32.065 > 10 38 S 0.84576749031755 0.75000000000000 0.37340263189820 32.065 > 10 39 S 0.34576749031755 0.75000000000000 0.87340263189820 32.065 > 10 40 S 0.84576749031755 0.75000000000000 0.87340263189820 32.065 > 10 41 S 0.15423250968245 0.25000000000000 0.12659736810180 32.065 > 11 42 S 0.65423250968245 0.25000000000000 0.12659736810180 32.065 > 11 43 S 0.15423250968245 0.25000000000000 0.62659736810180 32.065 > 11 44 S 0.65423250968245 0.25000000000000 0.62659736810180 32.065 > 11 45 S 0.40423250968245 0.25000000000000 0.12340263189820 32.065 > 12 46 S 0.90423250968245 0.25000000000000 0.12340263189820 32.065 > 12 47 S 0.40423250968245 0.25000000000000 0.62340263189820 32.065 > 12 48 S 0.90423250968245 0.25000000000000 0.62340263189820 32.065 > 12 *49 S 0.49544525530645 0.75000000000000 0.20618646935455 32.065 > 13 50 S 0.99544525530645 0.75000000000000 0.20618646935455 32.065 > 13 51 S 0.49544525530645 0.75000000000000 0.70618646935455 32.065 > 13 52 S 0.99544525530645 0.75000000000000 0.70618646935455 32.065 > 13 53 S 0.00455474469355 0.25000000000000 0.29381353064545 32.065 > 14 54 S 0.50455474469355 0.25000000000000 0.29381353064545 32.065 > 14 55 S 0.00455474469355 0.25000000000000 0.79381353064545 32.065 > 14 56 S 0.50455474469355 0.25000000000000 0.79381353064545 32.065 > 14 57 S 0.25455474469355 0.25000000000000 0.45618646935455 32.065 > 15 58 S 0.75455474469355 0.25000000000000 0.45618646935455 32.065 > 15 59 S 0.25455474469355 0.25000000000000 0.95618646935455 32.065 > 15 60 S 0.75455474469355 0.25000000000000 0.95618646935455 32.065 > 15 61 S 0.24544525530645 0.75000000000000 0.04381353064545 32.065 > 16 62 S 0.74544525530645 0.75000000000000 0.04381353064545 32.065 > 16 63 S 0.24544525530645 0.75000000000000 0.54381353064545 32.065 > 16 64 S 0.74544525530645 0.75000000000000 0.54381353064545 32.065 > 16 *65 K 0.02906624597509 0.45479141863717 0.14485528594912 39.098 > 17 66 K 0.52906624597509 0.45479141863717 0.14485528594912 39.098 > 17 67 K 0.02906624597509 0.45479141863717 0.64485528594912 39.098 > 17 68 K 0.52906624597509 0.45479141863717 0.64485528594912 39.098 > 17 *69 K 0.31721478407635 0.75000000000000 0.21064701779637 39.098 > 18 70 K 0.81721478407635 0.75000000000000 0.21064701779637 39.098 > 18 71 K 0.31721478407635 0.75000000000000 0.71064701779637 39.098 > 18 72 K 0.81721478407635 0.75000000000000 0.71064701779637 39.098 > 18 73 K 0.18278521592365 0.25000000000000 0.28935298220363 39.098 > 19 74 K 0.68278521592365 0.25000000000000 0.28935298220363 39.098 > 19 75 K 0.18278521592365 0.25000000000000 0.78935298220363 39.098 > 19 76 K 0.68278521592365 0.25000000000000 0.78935298220363 39.098 > 19 77 K 0.43278521592365 0.25000000000000 0.46064701779637 39.098 > 20 78 K 0.93278521592365 0.25000000000000 0.46064701779637 39.098 > 20 79 K 0.43278521592365 0.25000000000000 0.96064701779637 39.098 > 20 80 K 0.93278521592365 0.25000000000000 0.96064701779637 39.098 > 20 81 K 0.47093375402491 0.54520858136283 0.35514471405088 39.098 > 21 82 K 0.97093375402491 0.54520858136283 0.35514471405088 39.098 > 21 83 K 0.47093375402491 0.54520858136283 0.85514471405088 39.098 > 21 84 K 0.97093375402491 0.54520858136283 0.85514471405088 39.098 > 21 85 K 0.22093375402491 0.95479141863717 0.39485528594912 39.098 > 22 86 K 0.72093375402491 0.95479141863717 0.39485528594912 39.098 > 22 87 K 0.22093375402491 0.95479141863717 0.89485528594912 39.098 > 22 88 K 0.72093375402491 0.95479141863717 0.89485528594912 39.098 > 22 89 K 0.27906624597509 0.45479141863717 0.10514471405088 39.098 > 23 90 K 0.77906624597509 0.45479141863717 0.10514471405088 39.098 > 23 91 K 0.27906624597509 0.45479141863717 0.60514471405088 39.098 > 23 92 K 0.77906624597509 0.45479141863717 0.60514471405088 39.098 > 23 93 K 0.02906624597509 0.04520858136283 0.14485528594912 39.098 > 24 94 K 0.52906624597509 0.04520858136283 0.14485528594912 39.098 > 24 95 K 0.02906624597509 0.04520858136283 0.64485528594912 39.098 > 24 96 K 0.52906624597509 0.04520858136283 0.64485528594912 39.098 > 24 97 K 0.47093375402491 0.95479141863717 0.35514471405088 39.098 > 25 98 K 0.97093375402491 0.95479141863717 0.35514471405088 39.098 > 25 99 K 0.47093375402491 0.95479141863717 0.85514471405088 39.098 > 25 100 K 0.97093375402491 0.95479141863717 0.85514471405088 39.098 > 25 101 K 0.27906624597509 0.04520858136283 0.10514471405088 39.098 > 26 102 K 0.77906624597509 0.04520858136283 0.10514471405088 39.098 > 26 103 K 0.27906624597509 0.04520858136283 0.60514471405088 39.098 > 26 104 K 0.77906624597509 0.04520858136283 0.60514471405088 39.098 > 26 105 K 0.22093375402491 0.54520858136283 0.39485528594912 39.098 > 27 106 K 0.72093375402491 0.54520858136283 0.39485528594912 39.098 > 27 107 K 0.22093375402491 0.54520858136283 0.89485528594912 39.098 > 27 108 K 0.72093375402491 0.54520858136283 0.89485528594912 39.098 > 27 109 K 0.06721478407635 0.75000000000000 0.03935298220363 39.098 > 28 110 K 0.56721478407635 0.75000000000000 0.03935298220363 39.098 > 28 111 K 0.06721478407635 0.75000000000000 0.53935298220363 39.098 > 28 112 K 0.56721478407635 0.75000000000000 0.53935298220363 39.098 > 28 *113 Nb 0.10789593247482 0.75000000000000 0.25617772527716 92.906 > 29 114 Nb 0.60789593247482 0.75000000000000 0.25617772527716 92.906 > 29 115 Nb 0.10789593247482 0.75000000000000 0.75617772527716 92.906 > 29 116 Nb 0.60789593247482 0.75000000000000 0.75617772527716 92.906 > 29 117 Nb 0.35789593247482 0.75000000000000 0.49382227472284 92.906 > 30 118 Nb 0.85789593247482 0.75000000000000 0.49382227472284 92.906 > 30 119 Nb 0.35789593247482 0.75000000000000 0.99382227472284 92.906 > 30 120 Nb 0.85789593247482 0.75000000000000 0.99382227472284 92.906 > 30 121 Nb 0.14210406752518 0.25000000000000 0.00617772527716 92.906 > 31 122 Nb 0.64210406752518 0.25000000000000 0.00617772527716 92.906 > 31 123 Nb 0.14210406752518 0.25000000000000 0.50617772527716 92.906 > 31 124 Nb 0.64210406752518 0.25000000000000 0.50617772527716 92.906 > 31 125 Nb 0.39210406752518 0.25000000000000 0.24382227472284 92.906 > 32 126 Nb 0.89210406752518 0.25000000000000 0.24382227472284 92.906 > 32 127 Nb 0.39210406752518 0.25000000000000 0.74382227472284 92.906 > 32 128 Nb 0.89210406752518 0.25000000000000 0.74382227472284 92.906 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9474546 0.0000000 0.0000000 0.0000000 4.0829745 0.0000000 0.0000000 0.0000000 3.8663928 -------------------------- Born effective charges -------------------------- 1 S -1.3042057 0.6855556 0.2792276 1.0037365 -2.3220006 -0.5278015 0.2898463 -0.6410310 -0.9399475 2 S -1.3042057 -0.6855556 -0.2792276 -1.0037365 -2.3220006 -0.5278015 -0.2898463 -0.6410310 -0.9399475 3 S -1.3042057 0.6855556 -0.2792276 1.0037365 -2.3220006 0.5278015 -0.2898463 0.6410310 -0.9399475 4 S -1.3042057 -0.6855556 0.2792276 -1.0037365 -2.3220006 0.5278015 0.2898463 0.6410310 -0.9399475 5 S -1.3042057 0.6855556 0.2792276 1.0037365 -2.3220006 -0.5278015 0.2898463 -0.6410310 -0.9399475 6 S -1.3042057 -0.6855556 -0.2792276 -1.0037365 -2.3220006 -0.5278015 -0.2898463 -0.6410310 -0.9399475 7 S -1.3042057 0.6855556 -0.2792276 1.0037365 -2.3220006 0.5278015 -0.2898463 0.6410310 -0.9399475 8 S -1.3042057 -0.6855556 0.2792276 -1.0037365 -2.3220006 0.5278015 0.2898463 0.6410310 -0.9399475 9 S -0.8642852 0.0000000 0.1968318 0.0000000 -0.7860654 0.0000000 0.1919729 -0.0000000 -2.8910717 10 S -0.8642852 0.0000000 -0.1968318 0.0000000 -0.7860654 0.0000000 -0.1919729 -0.0000000 -2.8910717 11 S -0.8642852 0.0000000 -0.1968318 0.0000000 -0.7860654 0.0000000 -0.1919729 -0.0000000 -2.8910717 12 S -0.8642852 0.0000000 0.1968318 0.0000000 -0.7860654 0.0000000 0.1919729 -0.0000000 -2.8910717 13 S -2.4826589 0.0000000 -0.7512246 0.0000000 -0.7790299 0.0000000 -0.5304729 -0.0000000 -1.1261334 14 S -2.4826589 0.0000000 -0.7512246 0.0000000 -0.7790299 0.0000000 -0.5304729 -0.0000000 -1.1261334 15 S -2.4826589 0.0000000 0.7512246 0.0000000 -0.7790299 0.0000000 0.5304729 -0.0000000 -1.1261334 16 S -2.4826589 0.0000000 0.7512246 0.0000000 -0.7790299 0.0000000 0.5304729 -0.0000000 -1.1261334 17 K 1.1203865 0.2617995 -0.0519476 0.0429216 1.2487142 0.0736627 -0.1587092 0.1036154 1.0688699 18 K 1.4905270 0.0000000 -0.0202075 0.0000000 1.1582779 0.0000000 0.1102887 -0.0000000 1.4987299 19 K 1.4905270 0.0000000 -0.0202075 0.0000000 1.1582779 0.0000000 0.1102887 -0.0000000 1.4987299 20 K 1.4905270 0.0000000 0.0202075 0.0000000 1.1582779 0.0000000 -0.1102887 -0.0000000 1.4987299 21 K 1.1203865 0.2617995 -0.0519476 0.0429216 1.2487142 0.0736627 -0.1587092 0.1036154 1.0688699 22 K 1.1203865 -0.2617995 0.0519476 -0.0429216 1.2487142 0.0736627 0.1587092 0.1036154 1.0688699 23 K 1.1203865 0.2617995 0.0519476 0.0429216 1.2487142 -0.0736627 0.1587092 -0.1036154 1.0688699 24 K 1.1203865 -0.2617995 -0.0519476 -0.0429216 1.2487142 -0.0736627 -0.1587092 -0.1036154 1.0688699 25 K 1.1203865 -0.2617995 -0.0519476 -0.0429216 1.2487142 -0.0736627 -0.1587092 -0.1036154 1.0688699 26 K 1.1203865 -0.2617995 0.0519476 -0.0429216 1.2487142 0.0736627 0.1587092 0.1036154 1.0688699 27 K 1.1203865 0.2617995 0.0519476 0.0429216 1.2487142 -0.0736627 0.1587092 -0.1036154 1.0688699 28 K 1.4905270 0.0000000 0.0202075 0.0000000 1.1582779 0.0000000 -0.1102887 -0.0000000 1.4987299 29 Nb 2.2240555 0.0000000 0.0380588 0.0000000 2.5533901 0.0000000 -0.1477552 -0.0000000 2.2606305 30 Nb 2.2240555 0.0000000 -0.0380588 0.0000000 2.5533901 0.0000000 0.1477552 -0.0000000 2.2606305 31 Nb 2.2240555 0.0000000 -0.0380588 0.0000000 2.5533901 0.0000000 0.1477552 -0.0000000 2.2606305 32 Nb 2.2240555 0.0000000 0.0380588 0.0000000 2.5533901 0.0000000 -0.1477552 -0.0000000 2.2606305 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 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: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 131 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 9), data: (640, 21) @ (21, 9) |-- (140, 131), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.822 Solver_block: 200 / 480 - Time: 0.762 Solver_block: 300 / 480 - Time: 0.750 Solver_block: 400 / 480 - Time: 0.753 Solver_block: 480 / 480 - Time: 0.627 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.811 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xz) -0.00000000 (xz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 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: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 131 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 9), data: (640, 21) @ (21, 9) |-- (140, 131), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xz) 0.00000000 (xz) 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 04:28:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:28:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.256767979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.645390340000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.421082319999998 Atomic positions (fractional): 1 S 0.66312661232281 0.42695794488890 0.55225285522265 32.065 2 S 0.16312661232282 0.07304205511110 0.94774714477735 32.065 3 S 0.83687338767719 0.57304205511110 0.05225285522265 32.065 4 S 0.33687338767718 0.92695794488890 0.44774714477735 32.065 5 S 0.33687338767718 0.57304205511110 0.44774714477735 32.065 6 S 0.83687338767719 0.92695794488890 0.05225285522265 32.065 7 S 0.16312661232282 0.42695794488890 0.94774714477735 32.065 8 S 0.66312661232281 0.07304205511110 0.55225285522265 32.065 9 S 0.19153498063510 0.75000000000000 0.75319473620360 32.065 10 S 0.69153498063510 0.75000000000000 0.74680526379640 32.065 11 S 0.30846501936490 0.25000000000000 0.25319473620360 32.065 12 S 0.80846501936490 0.25000000000000 0.24680526379640 32.065 13 S 0.99089051061290 0.75000000000000 0.41237293870910 32.065 14 S 0.00910948938710 0.25000000000000 0.58762706129090 32.065 15 S 0.50910948938710 0.25000000000000 0.91237293870910 32.065 16 S 0.49089051061290 0.75000000000000 0.08762706129090 32.065 17 K 0.05813249195019 0.45479141863717 0.28971057189824 39.098 18 K 0.63442956815271 0.75000000000000 0.42129403559274 39.098 19 K 0.36557043184729 0.25000000000000 0.57870596440726 39.098 20 K 0.86557043184729 0.25000000000000 0.92129403559274 39.098 21 K 0.94186750804981 0.54520858136283 0.71028942810176 39.098 22 K 0.44186750804981 0.95479141863717 0.78971057189824 39.098 23 K 0.55813249195019 0.45479141863717 0.21028942810176 39.098 24 K 0.05813249195019 0.04520858136283 0.28971057189824 39.098 25 K 0.94186750804981 0.95479141863717 0.71028942810176 39.098 26 K 0.55813249195019 0.04520858136283 0.21028942810176 39.098 27 K 0.44186750804981 0.54520858136283 0.78971057189824 39.098 28 K 0.13442956815271 0.75000000000000 0.07870596440726 39.098 29 Nb 0.21579186494965 0.75000000000000 0.51235545055432 92.906 30 Nb 0.71579186494965 0.75000000000000 0.98764454944568 92.906 31 Nb 0.28420813505036 0.25000000000000 0.01235545055432 92.906 32 Nb 0.78420813505035 0.25000000000000 0.48764454944568 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.513535959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.645390340000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.842164639999996 Atomic positions (fractional): 1 S 0.33156330616141 0.42695794488890 0.27612642761133 32.065 > 1 2 S 0.83156330616141 0.42695794488890 0.27612642761133 32.065 > 1 3 S 0.33156330616141 0.42695794488890 0.77612642761133 32.065 > 1 4 S 0.83156330616141 0.42695794488890 0.77612642761133 32.065 > 1 5 S 0.08156330616141 0.07304205511110 0.47387357238867 32.065 > 5 6 S 0.58156330616141 0.07304205511110 0.47387357238867 32.065 > 5 7 S 0.08156330616141 0.07304205511110 0.97387357238867 32.065 > 5 8 S 0.58156330616141 0.07304205511110 0.97387357238867 32.065 > 5 9 S 0.41843669383859 0.57304205511110 0.02612642761133 32.065 > 9 10 S 0.91843669383859 0.57304205511110 0.02612642761133 32.065 > 9 11 S 0.41843669383859 0.57304205511110 0.52612642761133 32.065 > 9 12 S 0.91843669383859 0.57304205511110 0.52612642761133 32.065 > 9 13 S 0.16843669383859 0.92695794488890 0.22387357238867 32.065 > 13 14 S 0.66843669383859 0.92695794488890 0.22387357238867 32.065 > 13 15 S 0.16843669383859 0.92695794488890 0.72387357238867 32.065 > 13 16 S 0.66843669383859 0.92695794488890 0.72387357238867 32.065 > 13 17 S 0.16843669383859 0.57304205511110 0.22387357238867 32.065 > 17 18 S 0.66843669383859 0.57304205511110 0.22387357238867 32.065 > 17 19 S 0.16843669383859 0.57304205511110 0.72387357238867 32.065 > 17 20 S 0.66843669383859 0.57304205511110 0.72387357238867 32.065 > 17 21 S 0.41843669383859 0.92695794488890 0.02612642761133 32.065 > 21 22 S 0.91843669383859 0.92695794488890 0.02612642761133 32.065 > 21 23 S 0.41843669383859 0.92695794488890 0.52612642761133 32.065 > 21 24 S 0.91843669383859 0.92695794488890 0.52612642761133 32.065 > 21 25 S 0.08156330616141 0.42695794488890 0.47387357238867 32.065 > 25 26 S 0.58156330616141 0.42695794488890 0.47387357238867 32.065 > 25 27 S 0.08156330616141 0.42695794488890 0.97387357238867 32.065 > 25 28 S 0.58156330616141 0.42695794488890 0.97387357238867 32.065 > 25 29 S 0.33156330616141 0.07304205511110 0.27612642761133 32.065 > 29 30 S 0.83156330616141 0.07304205511110 0.27612642761133 32.065 > 29 31 S 0.33156330616141 0.07304205511110 0.77612642761133 32.065 > 29 32 S 0.83156330616141 0.07304205511110 0.77612642761133 32.065 > 29 33 S 0.09576749031755 0.75000000000000 0.37659736810180 32.065 > 33 34 S 0.59576749031755 0.75000000000000 0.37659736810180 32.065 > 33 35 S 0.09576749031755 0.75000000000000 0.87659736810180 32.065 > 33 36 S 0.59576749031755 0.75000000000000 0.87659736810180 32.065 > 33 37 S 0.34576749031755 0.75000000000000 0.37340263189820 32.065 > 37 38 S 0.84576749031755 0.75000000000000 0.37340263189820 32.065 > 37 39 S 0.34576749031755 0.75000000000000 0.87340263189820 32.065 > 37 40 S 0.84576749031755 0.75000000000000 0.87340263189820 32.065 > 37 41 S 0.15423250968245 0.25000000000000 0.12659736810180 32.065 > 41 42 S 0.65423250968245 0.25000000000000 0.12659736810180 32.065 > 41 43 S 0.15423250968245 0.25000000000000 0.62659736810180 32.065 > 41 44 S 0.65423250968245 0.25000000000000 0.62659736810180 32.065 > 41 45 S 0.40423250968245 0.25000000000000 0.12340263189820 32.065 > 45 46 S 0.90423250968245 0.25000000000000 0.12340263189820 32.065 > 45 47 S 0.40423250968245 0.25000000000000 0.62340263189820 32.065 > 45 48 S 0.90423250968245 0.25000000000000 0.62340263189820 32.065 > 45 49 S 0.49544525530645 0.75000000000000 0.20618646935455 32.065 > 49 50 S 0.99544525530645 0.75000000000000 0.20618646935455 32.065 > 49 51 S 0.49544525530645 0.75000000000000 0.70618646935455 32.065 > 49 52 S 0.99544525530645 0.75000000000000 0.70618646935455 32.065 > 49 53 S 0.00455474469355 0.25000000000000 0.29381353064545 32.065 > 53 54 S 0.50455474469355 0.25000000000000 0.29381353064545 32.065 > 53 55 S 0.00455474469355 0.25000000000000 0.79381353064545 32.065 > 53 56 S 0.50455474469355 0.25000000000000 0.79381353064545 32.065 > 53 57 S 0.25455474469355 0.25000000000000 0.45618646935455 32.065 > 57 58 S 0.75455474469355 0.25000000000000 0.45618646935455 32.065 > 57 59 S 0.25455474469355 0.25000000000000 0.95618646935455 32.065 > 57 60 S 0.75455474469355 0.25000000000000 0.95618646935455 32.065 > 57 61 S 0.24544525530645 0.75000000000000 0.04381353064545 32.065 > 61 62 S 0.74544525530645 0.75000000000000 0.04381353064545 32.065 > 61 63 S 0.24544525530645 0.75000000000000 0.54381353064545 32.065 > 61 64 S 0.74544525530645 0.75000000000000 0.54381353064545 32.065 > 61 65 K 0.02906624597509 0.45479141863717 0.14485528594912 39.098 > 65 66 K 0.52906624597509 0.45479141863717 0.14485528594912 39.098 > 65 67 K 0.02906624597509 0.45479141863717 0.64485528594912 39.098 > 65 68 K 0.52906624597509 0.45479141863717 0.64485528594912 39.098 > 65 69 K 0.31721478407635 0.75000000000000 0.21064701779637 39.098 > 69 70 K 0.81721478407635 0.75000000000000 0.21064701779637 39.098 > 69 71 K 0.31721478407635 0.75000000000000 0.71064701779637 39.098 > 69 72 K 0.81721478407635 0.75000000000000 0.71064701779637 39.098 > 69 73 K 0.18278521592365 0.25000000000000 0.28935298220363 39.098 > 73 74 K 0.68278521592365 0.25000000000000 0.28935298220363 39.098 > 73 75 K 0.18278521592365 0.25000000000000 0.78935298220363 39.098 > 73 76 K 0.68278521592365 0.25000000000000 0.78935298220363 39.098 > 73 77 K 0.43278521592365 0.25000000000000 0.46064701779637 39.098 > 77 78 K 0.93278521592365 0.25000000000000 0.46064701779637 39.098 > 77 79 K 0.43278521592365 0.25000000000000 0.96064701779637 39.098 > 77 80 K 0.93278521592365 0.25000000000000 0.96064701779637 39.098 > 77 81 K 0.47093375402491 0.54520858136283 0.35514471405088 39.098 > 81 82 K 0.97093375402491 0.54520858136283 0.35514471405088 39.098 > 81 83 K 0.47093375402491 0.54520858136283 0.85514471405088 39.098 > 81 84 K 0.97093375402491 0.54520858136283 0.85514471405088 39.098 > 81 85 K 0.22093375402491 0.95479141863717 0.39485528594912 39.098 > 85 86 K 0.72093375402491 0.95479141863717 0.39485528594912 39.098 > 85 87 K 0.22093375402491 0.95479141863717 0.89485528594912 39.098 > 85 88 K 0.72093375402491 0.95479141863717 0.89485528594912 39.098 > 85 89 K 0.27906624597509 0.45479141863717 0.10514471405088 39.098 > 89 90 K 0.77906624597509 0.45479141863717 0.10514471405088 39.098 > 89 91 K 0.27906624597509 0.45479141863717 0.60514471405088 39.098 > 89 92 K 0.77906624597509 0.45479141863717 0.60514471405088 39.098 > 89 93 K 0.02906624597509 0.04520858136283 0.14485528594912 39.098 > 93 94 K 0.52906624597509 0.04520858136283 0.14485528594912 39.098 > 93 95 K 0.02906624597509 0.04520858136283 0.64485528594912 39.098 > 93 96 K 0.52906624597509 0.04520858136283 0.64485528594912 39.098 > 93 97 K 0.47093375402491 0.95479141863717 0.35514471405088 39.098 > 97 98 K 0.97093375402491 0.95479141863717 0.35514471405088 39.098 > 97 99 K 0.47093375402491 0.95479141863717 0.85514471405088 39.098 > 97 100 K 0.97093375402491 0.95479141863717 0.85514471405088 39.098 > 97 101 K 0.27906624597509 0.04520858136283 0.10514471405088 39.098 > 101 102 K 0.77906624597509 0.04520858136283 0.10514471405088 39.098 > 101 103 K 0.27906624597509 0.04520858136283 0.60514471405088 39.098 > 101 104 K 0.77906624597509 0.04520858136283 0.60514471405088 39.098 > 101 105 K 0.22093375402491 0.54520858136283 0.39485528594912 39.098 > 105 106 K 0.72093375402491 0.54520858136283 0.39485528594912 39.098 > 105 107 K 0.22093375402491 0.54520858136283 0.89485528594912 39.098 > 105 108 K 0.72093375402491 0.54520858136283 0.89485528594912 39.098 > 105 109 K 0.06721478407635 0.75000000000000 0.03935298220363 39.098 > 109 110 K 0.56721478407635 0.75000000000000 0.03935298220363 39.098 > 109 111 K 0.06721478407635 0.75000000000000 0.53935298220363 39.098 > 109 112 K 0.56721478407635 0.75000000000000 0.53935298220363 39.098 > 109 113 Nb 0.10789593247482 0.75000000000000 0.25617772527716 92.906 > 113 114 Nb 0.60789593247482 0.75000000000000 0.25617772527716 92.906 > 113 115 Nb 0.10789593247482 0.75000000000000 0.75617772527716 92.906 > 113 116 Nb 0.60789593247482 0.75000000000000 0.75617772527716 92.906 > 113 117 Nb 0.35789593247482 0.75000000000000 0.49382227472284 92.906 > 117 118 Nb 0.85789593247482 0.75000000000000 0.49382227472284 92.906 > 117 119 Nb 0.35789593247482 0.75000000000000 0.99382227472284 92.906 > 117 120 Nb 0.85789593247482 0.75000000000000 0.99382227472284 92.906 > 117 121 Nb 0.14210406752518 0.25000000000000 0.00617772527716 92.906 > 121 122 Nb 0.64210406752518 0.25000000000000 0.00617772527716 92.906 > 121 123 Nb 0.14210406752518 0.25000000000000 0.50617772527716 92.906 > 121 124 Nb 0.64210406752518 0.25000000000000 0.50617772527716 92.906 > 121 125 Nb 0.39210406752518 0.25000000000000 0.24382227472284 92.906 > 125 126 Nb 0.89210406752518 0.25000000000000 0.24382227472284 92.906 > 125 127 Nb 0.39210406752518 0.25000000000000 0.74382227472284 92.906 > 125 128 Nb 0.89210406752518 0.25000000000000 0.74382227472284 92.906 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9474546 0.0000000 0.0000000 0.0000000 4.0829745 0.0000000 0.0000000 0.0000000 3.8663928 -------------------------- Born effective charges -------------------------- 1 S -1.3042057 0.6855556 0.2792276 1.0037365 -2.3220006 -0.5278015 0.2898463 -0.6410310 -0.9399475 2 S -1.3042057 -0.6855556 -0.2792276 -1.0037365 -2.3220006 -0.5278015 -0.2898463 -0.6410310 -0.9399475 3 S -1.3042057 0.6855556 -0.2792276 1.0037365 -2.3220006 0.5278015 -0.2898463 0.6410310 -0.9399475 4 S -1.3042057 -0.6855556 0.2792276 -1.0037365 -2.3220006 0.5278015 0.2898463 0.6410310 -0.9399475 5 S -1.3042057 0.6855556 0.2792276 1.0037365 -2.3220006 -0.5278015 0.2898463 -0.6410310 -0.9399475 6 S -1.3042057 -0.6855556 -0.2792276 -1.0037365 -2.3220006 -0.5278015 -0.2898463 -0.6410310 -0.9399475 7 S -1.3042057 0.6855556 -0.2792276 1.0037365 -2.3220006 0.5278015 -0.2898463 0.6410310 -0.9399475 8 S -1.3042057 -0.6855556 0.2792276 -1.0037365 -2.3220006 0.5278015 0.2898463 0.6410310 -0.9399475 9 S -0.8642852 0.0000000 0.1968318 0.0000000 -0.7860654 0.0000000 0.1919729 -0.0000000 -2.8910717 10 S -0.8642852 0.0000000 -0.1968318 0.0000000 -0.7860654 0.0000000 -0.1919729 -0.0000000 -2.8910717 11 S -0.8642852 0.0000000 -0.1968318 0.0000000 -0.7860654 0.0000000 -0.1919729 -0.0000000 -2.8910717 12 S -0.8642852 0.0000000 0.1968318 0.0000000 -0.7860654 0.0000000 0.1919729 -0.0000000 -2.8910717 13 S -2.4826589 0.0000000 -0.7512246 0.0000000 -0.7790299 0.0000000 -0.5304729 -0.0000000 -1.1261334 14 S -2.4826589 0.0000000 -0.7512246 0.0000000 -0.7790299 0.0000000 -0.5304729 -0.0000000 -1.1261334 15 S -2.4826589 0.0000000 0.7512246 0.0000000 -0.7790299 0.0000000 0.5304729 -0.0000000 -1.1261334 16 S -2.4826589 0.0000000 0.7512246 0.0000000 -0.7790299 0.0000000 0.5304729 -0.0000000 -1.1261334 17 K 1.1203865 0.2617995 -0.0519476 0.0429216 1.2487142 0.0736627 -0.1587092 0.1036154 1.0688699 18 K 1.4905270 0.0000000 -0.0202075 0.0000000 1.1582779 0.0000000 0.1102887 -0.0000000 1.4987299 19 K 1.4905270 0.0000000 -0.0202075 0.0000000 1.1582779 0.0000000 0.1102887 -0.0000000 1.4987299 20 K 1.4905270 0.0000000 0.0202075 0.0000000 1.1582779 0.0000000 -0.1102887 -0.0000000 1.4987299 21 K 1.1203865 0.2617995 -0.0519476 0.0429216 1.2487142 0.0736627 -0.1587092 0.1036154 1.0688699 22 K 1.1203865 -0.2617995 0.0519476 -0.0429216 1.2487142 0.0736627 0.1587092 0.1036154 1.0688699 23 K 1.1203865 0.2617995 0.0519476 0.0429216 1.2487142 -0.0736627 0.1587092 -0.1036154 1.0688699 24 K 1.1203865 -0.2617995 -0.0519476 -0.0429216 1.2487142 -0.0736627 -0.1587092 -0.1036154 1.0688699 25 K 1.1203865 -0.2617995 -0.0519476 -0.0429216 1.2487142 -0.0736627 -0.1587092 -0.1036154 1.0688699 26 K 1.1203865 -0.2617995 0.0519476 -0.0429216 1.2487142 0.0736627 0.1587092 0.1036154 1.0688699 27 K 1.1203865 0.2617995 0.0519476 0.0429216 1.2487142 -0.0736627 0.1587092 -0.1036154 1.0688699 28 K 1.4905270 0.0000000 0.0202075 0.0000000 1.1582779 0.0000000 -0.1102887 -0.0000000 1.4987299 29 Nb 2.2240555 0.0000000 0.0380588 0.0000000 2.5533901 0.0000000 -0.1477552 -0.0000000 2.2606305 30 Nb 2.2240555 0.0000000 -0.0380588 0.0000000 2.5533901 0.0000000 0.1477552 -0.0000000 2.2606305 31 Nb 2.2240555 0.0000000 -0.0380588 0.0000000 2.5533901 0.0000000 0.1477552 -0.0000000 2.2606305 32 Nb 2.2240555 0.0000000 0.0380588 0.0000000 2.5533901 0.0000000 -0.1477552 -0.0000000 2.2606305 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:29:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:29:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.256767979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.645390340000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.421082319999998 Atomic positions (fractional): 1 S 0.66312661232281 0.42695794488890 0.55225285522265 32.065 2 S 0.16312661232282 0.07304205511110 0.94774714477735 32.065 3 S 0.83687338767719 0.57304205511110 0.05225285522265 32.065 4 S 0.33687338767718 0.92695794488890 0.44774714477735 32.065 5 S 0.33687338767718 0.57304205511110 0.44774714477735 32.065 6 S 0.83687338767719 0.92695794488890 0.05225285522265 32.065 7 S 0.16312661232282 0.42695794488890 0.94774714477735 32.065 8 S 0.66312661232281 0.07304205511110 0.55225285522265 32.065 9 S 0.19153498063510 0.75000000000000 0.75319473620360 32.065 10 S 0.69153498063510 0.75000000000000 0.74680526379640 32.065 11 S 0.30846501936490 0.25000000000000 0.25319473620360 32.065 12 S 0.80846501936490 0.25000000000000 0.24680526379640 32.065 13 S 0.99089051061290 0.75000000000000 0.41237293870910 32.065 14 S 0.00910948938710 0.25000000000000 0.58762706129090 32.065 15 S 0.50910948938710 0.25000000000000 0.91237293870910 32.065 16 S 0.49089051061290 0.75000000000000 0.08762706129090 32.065 17 K 0.05813249195019 0.45479141863717 0.28971057189824 39.098 18 K 0.63442956815271 0.75000000000000 0.42129403559274 39.098 19 K 0.36557043184729 0.25000000000000 0.57870596440726 39.098 20 K 0.86557043184729 0.25000000000000 0.92129403559274 39.098 21 K 0.94186750804981 0.54520858136283 0.71028942810176 39.098 22 K 0.44186750804981 0.95479141863717 0.78971057189824 39.098 23 K 0.55813249195019 0.45479141863717 0.21028942810176 39.098 24 K 0.05813249195019 0.04520858136283 0.28971057189824 39.098 25 K 0.94186750804981 0.95479141863717 0.71028942810176 39.098 26 K 0.55813249195019 0.04520858136283 0.21028942810176 39.098 27 K 0.44186750804981 0.54520858136283 0.78971057189824 39.098 28 K 0.13442956815271 0.75000000000000 0.07870596440726 39.098 29 Nb 0.21579186494965 0.75000000000000 0.51235545055432 92.906 30 Nb 0.71579186494965 0.75000000000000 0.98764454944568 92.906 31 Nb 0.28420813505036 0.25000000000000 0.01235545055432 92.906 32 Nb 0.78420813505035 0.25000000000000 0.48764454944568 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.513535959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.645390340000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.842164639999996 Atomic positions (fractional): 1 S 0.33156330616141 0.42695794488890 0.27612642761133 32.065 > 1 2 S 0.83156330616141 0.42695794488890 0.27612642761133 32.065 > 1 3 S 0.33156330616141 0.42695794488890 0.77612642761133 32.065 > 1 4 S 0.83156330616141 0.42695794488890 0.77612642761133 32.065 > 1 5 S 0.08156330616141 0.07304205511110 0.47387357238867 32.065 > 5 6 S 0.58156330616141 0.07304205511110 0.47387357238867 32.065 > 5 7 S 0.08156330616141 0.07304205511110 0.97387357238867 32.065 > 5 8 S 0.58156330616141 0.07304205511110 0.97387357238867 32.065 > 5 9 S 0.41843669383859 0.57304205511110 0.02612642761133 32.065 > 9 10 S 0.91843669383859 0.57304205511110 0.02612642761133 32.065 > 9 11 S 0.41843669383859 0.57304205511110 0.52612642761133 32.065 > 9 12 S 0.91843669383859 0.57304205511110 0.52612642761133 32.065 > 9 13 S 0.16843669383859 0.92695794488890 0.22387357238867 32.065 > 13 14 S 0.66843669383859 0.92695794488890 0.22387357238867 32.065 > 13 15 S 0.16843669383859 0.92695794488890 0.72387357238867 32.065 > 13 16 S 0.66843669383859 0.92695794488890 0.72387357238867 32.065 > 13 17 S 0.16843669383859 0.57304205511110 0.22387357238867 32.065 > 17 18 S 0.66843669383859 0.57304205511110 0.22387357238867 32.065 > 17 19 S 0.16843669383859 0.57304205511110 0.72387357238867 32.065 > 17 20 S 0.66843669383859 0.57304205511110 0.72387357238867 32.065 > 17 21 S 0.41843669383859 0.92695794488890 0.02612642761133 32.065 > 21 22 S 0.91843669383859 0.92695794488890 0.02612642761133 32.065 > 21 23 S 0.41843669383859 0.92695794488890 0.52612642761133 32.065 > 21 24 S 0.91843669383859 0.92695794488890 0.52612642761133 32.065 > 21 25 S 0.08156330616141 0.42695794488890 0.47387357238867 32.065 > 25 26 S 0.58156330616141 0.42695794488890 0.47387357238867 32.065 > 25 27 S 0.08156330616141 0.42695794488890 0.97387357238867 32.065 > 25 28 S 0.58156330616141 0.42695794488890 0.97387357238867 32.065 > 25 29 S 0.33156330616141 0.07304205511110 0.27612642761133 32.065 > 29 30 S 0.83156330616141 0.07304205511110 0.27612642761133 32.065 > 29 31 S 0.33156330616141 0.07304205511110 0.77612642761133 32.065 > 29 32 S 0.83156330616141 0.07304205511110 0.77612642761133 32.065 > 29 33 S 0.09576749031755 0.75000000000000 0.37659736810180 32.065 > 33 34 S 0.59576749031755 0.75000000000000 0.37659736810180 32.065 > 33 35 S 0.09576749031755 0.75000000000000 0.87659736810180 32.065 > 33 36 S 0.59576749031755 0.75000000000000 0.87659736810180 32.065 > 33 37 S 0.34576749031755 0.75000000000000 0.37340263189820 32.065 > 37 38 S 0.84576749031755 0.75000000000000 0.37340263189820 32.065 > 37 39 S 0.34576749031755 0.75000000000000 0.87340263189820 32.065 > 37 40 S 0.84576749031755 0.75000000000000 0.87340263189820 32.065 > 37 41 S 0.15423250968245 0.25000000000000 0.12659736810180 32.065 > 41 42 S 0.65423250968245 0.25000000000000 0.12659736810180 32.065 > 41 43 S 0.15423250968245 0.25000000000000 0.62659736810180 32.065 > 41 44 S 0.65423250968245 0.25000000000000 0.62659736810180 32.065 > 41 45 S 0.40423250968245 0.25000000000000 0.12340263189820 32.065 > 45 46 S 0.90423250968245 0.25000000000000 0.12340263189820 32.065 > 45 47 S 0.40423250968245 0.25000000000000 0.62340263189820 32.065 > 45 48 S 0.90423250968245 0.25000000000000 0.62340263189820 32.065 > 45 49 S 0.49544525530645 0.75000000000000 0.20618646935455 32.065 > 49 50 S 0.99544525530645 0.75000000000000 0.20618646935455 32.065 > 49 51 S 0.49544525530645 0.75000000000000 0.70618646935455 32.065 > 49 52 S 0.99544525530645 0.75000000000000 0.70618646935455 32.065 > 49 53 S 0.00455474469355 0.25000000000000 0.29381353064545 32.065 > 53 54 S 0.50455474469355 0.25000000000000 0.29381353064545 32.065 > 53 55 S 0.00455474469355 0.25000000000000 0.79381353064545 32.065 > 53 56 S 0.50455474469355 0.25000000000000 0.79381353064545 32.065 > 53 57 S 0.25455474469355 0.25000000000000 0.45618646935455 32.065 > 57 58 S 0.75455474469355 0.25000000000000 0.45618646935455 32.065 > 57 59 S 0.25455474469355 0.25000000000000 0.95618646935455 32.065 > 57 60 S 0.75455474469355 0.25000000000000 0.95618646935455 32.065 > 57 61 S 0.24544525530645 0.75000000000000 0.04381353064545 32.065 > 61 62 S 0.74544525530645 0.75000000000000 0.04381353064545 32.065 > 61 63 S 0.24544525530645 0.75000000000000 0.54381353064545 32.065 > 61 64 S 0.74544525530645 0.75000000000000 0.54381353064545 32.065 > 61 65 K 0.02906624597509 0.45479141863717 0.14485528594912 39.098 > 65 66 K 0.52906624597509 0.45479141863717 0.14485528594912 39.098 > 65 67 K 0.02906624597509 0.45479141863717 0.64485528594912 39.098 > 65 68 K 0.52906624597509 0.45479141863717 0.64485528594912 39.098 > 65 69 K 0.31721478407635 0.75000000000000 0.21064701779637 39.098 > 69 70 K 0.81721478407635 0.75000000000000 0.21064701779637 39.098 > 69 71 K 0.31721478407635 0.75000000000000 0.71064701779637 39.098 > 69 72 K 0.81721478407635 0.75000000000000 0.71064701779637 39.098 > 69 73 K 0.18278521592365 0.25000000000000 0.28935298220363 39.098 > 73 74 K 0.68278521592365 0.25000000000000 0.28935298220363 39.098 > 73 75 K 0.18278521592365 0.25000000000000 0.78935298220363 39.098 > 73 76 K 0.68278521592365 0.25000000000000 0.78935298220363 39.098 > 73 77 K 0.43278521592365 0.25000000000000 0.46064701779637 39.098 > 77 78 K 0.93278521592365 0.25000000000000 0.46064701779637 39.098 > 77 79 K 0.43278521592365 0.25000000000000 0.96064701779637 39.098 > 77 80 K 0.93278521592365 0.25000000000000 0.96064701779637 39.098 > 77 81 K 0.47093375402491 0.54520858136283 0.35514471405088 39.098 > 81 82 K 0.97093375402491 0.54520858136283 0.35514471405088 39.098 > 81 83 K 0.47093375402491 0.54520858136283 0.85514471405088 39.098 > 81 84 K 0.97093375402491 0.54520858136283 0.85514471405088 39.098 > 81 85 K 0.22093375402491 0.95479141863717 0.39485528594912 39.098 > 85 86 K 0.72093375402491 0.95479141863717 0.39485528594912 39.098 > 85 87 K 0.22093375402491 0.95479141863717 0.89485528594912 39.098 > 85 88 K 0.72093375402491 0.95479141863717 0.89485528594912 39.098 > 85 89 K 0.27906624597509 0.45479141863717 0.10514471405088 39.098 > 89 90 K 0.77906624597509 0.45479141863717 0.10514471405088 39.098 > 89 91 K 0.27906624597509 0.45479141863717 0.60514471405088 39.098 > 89 92 K 0.77906624597509 0.45479141863717 0.60514471405088 39.098 > 89 93 K 0.02906624597509 0.04520858136283 0.14485528594912 39.098 > 93 94 K 0.52906624597509 0.04520858136283 0.14485528594912 39.098 > 93 95 K 0.02906624597509 0.04520858136283 0.64485528594912 39.098 > 93 96 K 0.52906624597509 0.04520858136283 0.64485528594912 39.098 > 93 97 K 0.47093375402491 0.95479141863717 0.35514471405088 39.098 > 97 98 K 0.97093375402491 0.95479141863717 0.35514471405088 39.098 > 97 99 K 0.47093375402491 0.95479141863717 0.85514471405088 39.098 > 97 100 K 0.97093375402491 0.95479141863717 0.85514471405088 39.098 > 97 101 K 0.27906624597509 0.04520858136283 0.10514471405088 39.098 > 101 102 K 0.77906624597509 0.04520858136283 0.10514471405088 39.098 > 101 103 K 0.27906624597509 0.04520858136283 0.60514471405088 39.098 > 101 104 K 0.77906624597509 0.04520858136283 0.60514471405088 39.098 > 101 105 K 0.22093375402491 0.54520858136283 0.39485528594912 39.098 > 105 106 K 0.72093375402491 0.54520858136283 0.39485528594912 39.098 > 105 107 K 0.22093375402491 0.54520858136283 0.89485528594912 39.098 > 105 108 K 0.72093375402491 0.54520858136283 0.89485528594912 39.098 > 105 109 K 0.06721478407635 0.75000000000000 0.03935298220363 39.098 > 109 110 K 0.56721478407635 0.75000000000000 0.03935298220363 39.098 > 109 111 K 0.06721478407635 0.75000000000000 0.53935298220363 39.098 > 109 112 K 0.56721478407635 0.75000000000000 0.53935298220363 39.098 > 109 113 Nb 0.10789593247482 0.75000000000000 0.25617772527716 92.906 > 113 114 Nb 0.60789593247482 0.75000000000000 0.25617772527716 92.906 > 113 115 Nb 0.10789593247482 0.75000000000000 0.75617772527716 92.906 > 113 116 Nb 0.60789593247482 0.75000000000000 0.75617772527716 92.906 > 113 117 Nb 0.35789593247482 0.75000000000000 0.49382227472284 92.906 > 117 118 Nb 0.85789593247482 0.75000000000000 0.49382227472284 92.906 > 117 119 Nb 0.35789593247482 0.75000000000000 0.99382227472284 92.906 > 117 120 Nb 0.85789593247482 0.75000000000000 0.99382227472284 92.906 > 117 121 Nb 0.14210406752518 0.25000000000000 0.00617772527716 92.906 > 121 122 Nb 0.64210406752518 0.25000000000000 0.00617772527716 92.906 > 121 123 Nb 0.14210406752518 0.25000000000000 0.50617772527716 92.906 > 121 124 Nb 0.64210406752518 0.25000000000000 0.50617772527716 92.906 > 121 125 Nb 0.39210406752518 0.25000000000000 0.24382227472284 92.906 > 125 126 Nb 0.89210406752518 0.25000000000000 0.24382227472284 92.906 > 125 127 Nb 0.39210406752518 0.25000000000000 0.74382227472284 92.906 > 125 128 Nb 0.89210406752518 0.25000000000000 0.74382227472284 92.906 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9474546 0.0000000 0.0000000 0.0000000 4.0829745 0.0000000 0.0000000 0.0000000 3.8663928 -------------------------- Born effective charges -------------------------- 1 S -1.3042057 0.6855556 0.2792276 1.0037365 -2.3220006 -0.5278015 0.2898463 -0.6410310 -0.9399475 2 S -1.3042057 -0.6855556 -0.2792276 -1.0037365 -2.3220006 -0.5278015 -0.2898463 -0.6410310 -0.9399475 3 S -1.3042057 0.6855556 -0.2792276 1.0037365 -2.3220006 0.5278015 -0.2898463 0.6410310 -0.9399475 4 S -1.3042057 -0.6855556 0.2792276 -1.0037365 -2.3220006 0.5278015 0.2898463 0.6410310 -0.9399475 5 S -1.3042057 0.6855556 0.2792276 1.0037365 -2.3220006 -0.5278015 0.2898463 -0.6410310 -0.9399475 6 S -1.3042057 -0.6855556 -0.2792276 -1.0037365 -2.3220006 -0.5278015 -0.2898463 -0.6410310 -0.9399475 7 S -1.3042057 0.6855556 -0.2792276 1.0037365 -2.3220006 0.5278015 -0.2898463 0.6410310 -0.9399475 8 S -1.3042057 -0.6855556 0.2792276 -1.0037365 -2.3220006 0.5278015 0.2898463 0.6410310 -0.9399475 9 S -0.8642852 0.0000000 0.1968318 0.0000000 -0.7860654 0.0000000 0.1919729 -0.0000000 -2.8910717 10 S -0.8642852 0.0000000 -0.1968318 0.0000000 -0.7860654 0.0000000 -0.1919729 -0.0000000 -2.8910717 11 S -0.8642852 0.0000000 -0.1968318 0.0000000 -0.7860654 0.0000000 -0.1919729 -0.0000000 -2.8910717 12 S -0.8642852 0.0000000 0.1968318 0.0000000 -0.7860654 0.0000000 0.1919729 -0.0000000 -2.8910717 13 S -2.4826589 0.0000000 -0.7512246 0.0000000 -0.7790299 0.0000000 -0.5304729 -0.0000000 -1.1261334 14 S -2.4826589 0.0000000 -0.7512246 0.0000000 -0.7790299 0.0000000 -0.5304729 -0.0000000 -1.1261334 15 S -2.4826589 0.0000000 0.7512246 0.0000000 -0.7790299 0.0000000 0.5304729 -0.0000000 -1.1261334 16 S -2.4826589 0.0000000 0.7512246 0.0000000 -0.7790299 0.0000000 0.5304729 -0.0000000 -1.1261334 17 K 1.1203865 0.2617995 -0.0519476 0.0429216 1.2487142 0.0736627 -0.1587092 0.1036154 1.0688699 18 K 1.4905270 0.0000000 -0.0202075 0.0000000 1.1582779 0.0000000 0.1102887 -0.0000000 1.4987299 19 K 1.4905270 0.0000000 -0.0202075 0.0000000 1.1582779 0.0000000 0.1102887 -0.0000000 1.4987299 20 K 1.4905270 0.0000000 0.0202075 0.0000000 1.1582779 0.0000000 -0.1102887 -0.0000000 1.4987299 21 K 1.1203865 0.2617995 -0.0519476 0.0429216 1.2487142 0.0736627 -0.1587092 0.1036154 1.0688699 22 K 1.1203865 -0.2617995 0.0519476 -0.0429216 1.2487142 0.0736627 0.1587092 0.1036154 1.0688699 23 K 1.1203865 0.2617995 0.0519476 0.0429216 1.2487142 -0.0736627 0.1587092 -0.1036154 1.0688699 24 K 1.1203865 -0.2617995 -0.0519476 -0.0429216 1.2487142 -0.0736627 -0.1587092 -0.1036154 1.0688699 25 K 1.1203865 -0.2617995 -0.0519476 -0.0429216 1.2487142 -0.0736627 -0.1587092 -0.1036154 1.0688699 26 K 1.1203865 -0.2617995 0.0519476 -0.0429216 1.2487142 0.0736627 0.1587092 0.1036154 1.0688699 27 K 1.1203865 0.2617995 0.0519476 0.0429216 1.2487142 -0.0736627 0.1587092 -0.1036154 1.0688699 28 K 1.4905270 0.0000000 0.0202075 0.0000000 1.1582779 0.0000000 -0.1102887 -0.0000000 1.4987299 29 Nb 2.2240555 0.0000000 0.0380588 0.0000000 2.5533901 0.0000000 -0.1477552 -0.0000000 2.2606305 30 Nb 2.2240555 0.0000000 -0.0380588 0.0000000 2.5533901 0.0000000 0.1477552 -0.0000000 2.2606305 31 Nb 2.2240555 0.0000000 -0.0380588 0.0000000 2.5533901 0.0000000 0.1477552 -0.0000000 2.2606305 32 Nb 2.2240555 0.0000000 0.0380588 0.0000000 2.5533901 0.0000000 -0.1477552 -0.0000000 2.2606305 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 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: 0.43, Number of G-points: 283, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 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 0.922 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.956 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.454 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.061 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.321 ( 0.000 0.000 0.000) 0.000 4.739 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.325 ( 0.000 0.000 0.000) 0.000 5.331 ( 0.000 0.000 0.000) 0.000 5.457 ( 0.000 0.000 0.000) 0.000 5.475 ( 0.000 0.000 0.000) 0.000 5.521 ( 0.000 0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 12.704 ( 0.000 0.000 0.000) 0.000 12.706 ( 0.000 0.000 0.000) 0.000 12.716 ( 0.000 0.000 0.000) 0.000 12.724 ( 0.000 0.000 0.000) 0.000 13.033 ( 0.000 0.000 0.000) 0.000 13.056 ( 0.000 0.000 0.000) 0.000 13.087 ( 0.000 0.000 0.000) 0.000 13.107 ( 0.000 0.000 0.000) 0.000 13.112 ( 0.000 0.000 0.000) 0.000 13.168 ( 0.000 0.000 0.000) 0.000 13.233 ( 0.000 0.000 0.000) 0.000 13.393 ( 0.000 0.000 0.000) 0.000 13.464 ( 0.000 0.000 0.000) 0.000 13.554 ( 0.000 0.000 0.000) 0.000 13.675 ( 0.000 0.000 0.000) 0.000 13.686 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 16.778 0.000 0.000) 16.778 0.393 ( 18.691 0.000 0.000) 18.691 0.821 ( 36.540 0.000 0.000) 36.540 0.887 ( -2.459 0.000 0.000) 2.459 1.013 ( 6.153 0.000 0.000) 6.153 1.398 ( 2.507 0.000 0.000) 2.507 1.442 ( 1.122 0.000 0.000) 1.122 1.492 ( 13.223 0.000 0.000) 13.223 1.529 ( 6.882 0.000 0.000) 6.882 1.588 ( -13.232 0.000 0.000) 13.232 1.629 ( -0.387 0.000 0.000) 0.387 1.705 ( -7.689 0.000 0.000) 7.689 1.776 ( 3.843 0.000 0.000) 3.843 1.944 ( 0.609 0.000 0.000) 0.609 1.963 ( -11.681 0.000 0.000) 11.681 1.981 ( -3.578 0.000 0.000) 3.578 2.056 ( -4.502 0.000 0.000) 4.502 2.082 ( -0.737 0.000 0.000) 0.737 2.158 ( -3.071 0.000 0.000) 3.071 2.248 ( 1.644 0.000 0.000) 1.644 2.252 ( 2.810 0.000 0.000) 2.810 2.257 ( -1.286 0.000 0.000) 1.286 2.355 ( 4.731 0.000 0.000) 4.731 2.364 ( 2.663 0.000 0.000) 2.663 2.403 ( 6.830 0.000 0.000) 6.830 2.508 ( -4.152 0.000 0.000) 4.152 2.574 ( 0.999 0.000 0.000) 0.999 2.590 ( 5.671 0.000 0.000) 5.671 2.628 ( 0.305 0.000 0.000) 0.305 2.629 ( -0.847 0.000 0.000) 0.847 2.759 ( 4.843 0.000 0.000) 4.843 2.805 ( -0.849 0.000 0.000) 0.849 2.833 ( 3.027 0.000 0.000) 3.027 2.873 ( -4.146 0.000 0.000) 4.146 3.002 ( 3.826 0.000 0.000) 3.826 3.011 ( -6.899 0.000 0.000) 6.899 3.019 ( -1.977 0.000 0.000) 1.977 3.063 ( -2.570 0.000 0.000) 2.570 3.076 ( -2.695 0.000 0.000) 2.695 3.101 ( 3.880 0.000 0.000) 3.880 3.283 ( -2.941 0.000 0.000) 2.941 3.323 ( -1.013 0.000 0.000) 1.013 3.361 ( -5.406 0.000 0.000) 5.406 3.410 ( 1.848 0.000 0.000) 1.848 3.427 ( 0.429 0.000 0.000) 0.429 3.479 ( -0.054 0.000 0.000) 0.054 3.498 ( 0.070 0.000 0.000) 0.070 3.509 ( 5.214 0.000 0.000) 5.214 3.547 ( -4.820 0.000 0.000) 4.820 3.549 ( 0.335 0.000 0.000) 0.335 3.587 ( 0.261 0.000 0.000) 0.261 3.694 ( 4.035 0.000 0.000) 4.035 3.793 ( -3.088 0.000 0.000) 3.088 3.889 ( -2.595 0.000 0.000) 2.595 3.948 ( 1.896 0.000 0.000) 1.896 4.011 ( 0.282 0.000 0.000) 0.282 4.024 ( 2.705 0.000 0.000) 2.705 4.162 ( 2.466 0.000 0.000) 2.466 4.280 ( -3.665 0.000 0.000) 3.665 4.386 ( -2.641 0.000 0.000) 2.641 4.730 ( -0.464 0.000 0.000) 0.464 4.850 ( 2.897 0.000 0.000) 2.897 4.864 ( -2.683 0.000 0.000) 2.683 4.907 ( 1.269 0.000 0.000) 1.269 4.907 ( 3.461 0.000 0.000) 3.461 4.986 ( -0.401 0.000 0.000) 0.401 5.100 ( 0.642 0.000 0.000) 0.642 5.113 ( -2.217 0.000 0.000) 2.217 5.237 ( -2.945 0.000 0.000) 2.945 5.256 ( -2.424 0.000 0.000) 2.424 5.260 ( 1.716 0.000 0.000) 1.716 5.287 ( 1.457 0.000 0.000) 1.457 5.332 ( -0.050 0.000 0.000) 0.050 5.358 ( 2.733 0.000 0.000) 2.733 5.453 ( -1.964 0.000 0.000) 1.964 5.512 ( -1.274 0.000 0.000) 1.274 5.522 ( 0.101 0.000 0.000) 0.101 5.539 ( -0.395 0.000 0.000) 0.395 5.548 ( -0.015 0.000 0.000) 0.015 5.656 ( -2.924 0.000 0.000) 2.924 12.700 ( -0.078 0.000 0.000) 0.078 12.709 ( -0.156 0.000 0.000) 0.156 12.728 ( 0.612 0.000 0.000) 0.612 12.734 ( 0.538 0.000 0.000) 0.538 13.035 ( 0.164 0.000 0.000) 0.164 13.063 ( 0.640 0.000 0.000) 0.640 13.093 ( -1.229 0.000 0.000) 1.229 13.109 ( -0.305 0.000 0.000) 0.305 13.169 ( 0.295 0.000 0.000) 0.295 13.231 ( -0.351 0.000 0.000) 0.351 13.274 ( 0.146 0.000 0.000) 0.146 13.345 ( -3.268 0.000 0.000) 3.268 13.566 ( 1.040 0.000 0.000) 1.040 13.672 ( -1.236 0.000 0.000) 1.236 13.729 ( 3.949 0.000 0.000) 3.949 13.920 ( -1.307 0.000 0.000) 1.307 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 10.573 0.000 0.000) 10.573 0.809 ( 19.594 0.000 0.000) 19.594 0.831 ( -3.313 0.000 0.000) 3.313 1.192 ( 10.276 0.000 0.000) 10.276 1.221 ( -17.510 0.000 0.000) 17.510 1.416 ( -6.335 0.000 0.000) 6.335 1.450 ( 1.733 0.000 0.000) 1.733 1.495 ( -6.239 0.000 0.000) 6.239 1.560 ( 28.540 0.000 0.000) 28.540 1.659 ( 1.666 0.000 0.000) 1.666 1.685 ( 8.231 0.000 0.000) 8.231 1.743 ( -7.257 0.000 0.000) 7.257 1.827 ( -2.049 0.000 0.000) 2.049 1.832 ( 14.433 0.000 0.000) 14.433 1.928 ( -2.410 0.000 0.000) 2.410 1.941 ( -2.768 0.000 0.000) 2.768 1.978 ( 2.987 0.000 0.000) 2.987 2.060 ( -4.435 0.000 0.000) 4.435 2.068 ( -4.735 0.000 0.000) 4.735 2.089 ( -14.631 0.000 0.000) 14.631 2.252 ( 1.056 0.000 0.000) 1.056 2.285 ( -0.880 0.000 0.000) 0.880 2.422 ( 2.046 0.000 0.000) 2.046 2.447 ( -1.010 0.000 0.000) 1.010 2.492 ( 3.555 0.000 0.000) 3.555 2.494 ( 1.732 0.000 0.000) 1.732 2.597 ( 1.437 0.000 0.000) 1.437 2.621 ( -0.234 0.000 0.000) 0.234 2.635 ( 4.536 0.000 0.000) 4.536 2.766 ( 5.791 0.000 0.000) 5.791 2.772 ( -5.699 0.000 0.000) 5.699 2.777 ( -0.521 0.000 0.000) 0.521 2.802 ( -1.121 0.000 0.000) 1.121 2.836 ( -5.090 0.000 0.000) 5.090 2.925 ( 5.034 0.000 0.000) 5.034 2.963 ( -2.324 0.000 0.000) 2.324 2.984 ( -4.019 0.000 0.000) 4.019 3.024 ( -3.248 0.000 0.000) 3.248 3.097 ( 4.582 0.000 0.000) 4.582 3.176 ( 0.054 0.000 0.000) 0.054 3.220 ( -0.417 0.000 0.000) 0.417 3.272 ( -2.973 0.000 0.000) 2.973 3.330 ( 2.132 0.000 0.000) 2.132 3.401 ( -3.283 0.000 0.000) 3.283 3.441 ( 0.743 0.000 0.000) 0.743 3.456 ( -1.694 0.000 0.000) 1.694 3.492 ( 0.389 0.000 0.000) 0.389 3.498 ( -0.115 0.000 0.000) 0.115 3.560 ( 0.828 0.000 0.000) 0.828 3.576 ( -0.212 0.000 0.000) 0.212 3.644 ( 5.306 0.000 0.000) 5.306 3.728 ( -1.555 0.000 0.000) 1.555 3.765 ( 0.711 0.000 0.000) 0.711 3.816 ( -3.543 0.000 0.000) 3.543 3.995 ( 2.406 0.000 0.000) 2.406 4.039 ( -1.144 0.000 0.000) 1.144 4.056 ( 4.233 0.000 0.000) 4.233 4.173 ( -5.823 0.000 0.000) 5.823 4.239 ( 4.068 0.000 0.000) 4.068 4.320 ( -3.363 0.000 0.000) 3.363 4.737 ( 1.392 0.000 0.000) 1.392 4.793 ( -3.446 0.000 0.000) 3.446 4.930 ( 4.159 0.000 0.000) 4.159 4.938 ( 1.503 0.000 0.000) 1.503 4.968 ( -1.202 0.000 0.000) 1.202 4.987 ( 1.679 0.000 0.000) 1.679 5.063 ( -0.242 0.000 0.000) 0.242 5.134 ( 2.340 0.000 0.000) 2.340 5.146 ( -5.044 0.000 0.000) 5.044 5.194 ( -3.052 0.000 0.000) 3.052 5.298 ( 1.580 0.000 0.000) 1.580 5.324 ( -0.787 0.000 0.000) 0.787 5.335 ( 2.733 0.000 0.000) 2.733 5.398 ( -2.945 0.000 0.000) 2.945 5.423 ( 2.923 0.000 0.000) 2.923 5.477 ( -2.018 0.000 0.000) 2.018 5.525 ( 0.176 0.000 0.000) 0.176 5.531 ( -0.320 0.000 0.000) 0.320 5.553 ( 0.731 0.000 0.000) 0.731 5.590 ( -2.704 0.000 0.000) 2.704 12.704 ( 0.296 0.000 0.000) 0.296 12.708 ( -0.017 0.000 0.000) 0.017 12.737 ( 0.224 0.000 0.000) 0.224 12.740 ( 0.002 0.000 0.000) 0.002 13.042 ( 0.598 0.000 0.000) 0.598 13.063 ( -1.318 0.000 0.000) 1.318 13.081 ( 0.895 0.000 0.000) 0.895 13.099 ( -0.694 0.000 0.000) 0.694 13.184 ( 1.030 0.000 0.000) 1.030 13.212 ( -1.374 0.000 0.000) 1.374 13.278 ( 0.295 0.000 0.000) 0.295 13.292 ( -1.312 0.000 0.000) 1.312 13.597 ( 1.745 0.000 0.000) 1.745 13.637 ( -1.854 0.000 0.000) 1.854 13.814 ( 3.608 0.000 0.000) 3.608 13.880 ( -2.469 0.000 0.000) 2.469 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 0.000 19.789 0.000) 19.789 0.364 ( 0.000 19.406 0.000) 19.406 0.614 ( 0.000 30.887 0.000) 30.887 1.002 ( 0.000 8.538 0.000) 8.538 1.083 ( 0.000 12.451 0.000) 12.451 1.338 ( 0.000 -11.357 0.000) 11.357 1.392 ( 0.000 6.383 0.000) 6.383 1.484 ( 0.000 6.353 0.000) 6.353 1.534 ( 0.000 -16.297 0.000) 16.297 1.633 ( 0.000 -1.516 0.000) 1.516 1.778 ( 0.000 3.235 0.000) 3.235 1.799 ( 0.000 -10.302 0.000) 10.302 1.803 ( 0.000 0.327 0.000) 0.327 1.836 ( 0.000 0.557 0.000) 0.557 2.042 ( 0.000 -4.009 0.000) 4.009 2.061 ( 0.000 -5.886 0.000) 5.886 2.097 ( 0.000 -3.836 0.000) 3.836 2.115 ( 0.000 0.606 0.000) 0.606 2.155 ( 0.000 -0.208 0.000) 0.208 2.221 ( 0.000 -1.006 0.000) 1.006 2.236 ( 0.000 -5.161 0.000) 5.161 2.265 ( 0.000 -6.663 0.000) 6.663 2.286 ( 0.000 5.597 0.000) 5.597 2.356 ( 0.000 4.335 0.000) 4.335 2.370 ( 0.000 6.280 0.000) 6.280 2.501 ( 0.000 1.557 0.000) 1.557 2.543 ( 0.000 0.615 0.000) 0.615 2.574 ( 0.000 0.585 0.000) 0.585 2.670 ( 0.000 2.668 0.000) 2.668 2.671 ( 0.000 2.047 0.000) 2.047 2.771 ( 0.000 -2.315 0.000) 2.315 2.778 ( 0.000 -2.862 0.000) 2.862 2.872 ( 0.000 -4.044 0.000) 4.044 2.902 ( 0.000 -2.302 0.000) 2.302 2.916 ( 0.000 5.660 0.000) 5.660 3.000 ( 0.000 2.031 0.000) 2.031 3.020 ( 0.000 -5.694 0.000) 5.694 3.034 ( 0.000 -2.703 0.000) 2.703 3.080 ( 0.000 0.188 0.000) 0.188 3.117 ( 0.000 -0.706 0.000) 0.706 3.249 ( 0.000 -2.602 0.000) 2.602 3.286 ( 0.000 -3.875 0.000) 3.875 3.310 ( 0.000 -6.540 0.000) 6.540 3.417 ( 0.000 0.626 0.000) 0.626 3.440 ( 0.000 -0.341 0.000) 0.341 3.457 ( 0.000 -4.447 0.000) 4.447 3.538 ( 0.000 2.399 0.000) 2.399 3.568 ( 0.000 4.298 0.000) 4.298 3.611 ( 0.000 0.894 0.000) 0.894 3.612 ( 0.000 0.207 0.000) 0.207 3.615 ( 0.000 9.342 0.000) 9.342 3.641 ( 0.000 5.023 0.000) 5.023 3.671 ( 0.000 1.923 0.000) 1.923 3.889 ( 0.000 2.953 0.000) 2.953 3.889 ( 0.000 -3.018 0.000) 3.018 3.949 ( 0.000 -1.630 0.000) 1.630 4.103 ( 0.000 4.281 0.000) 4.281 4.129 ( 0.000 -0.661 0.000) 0.661 4.293 ( 0.000 -2.982 0.000) 2.982 4.425 ( 0.000 -4.144 0.000) 4.144 4.748 ( 0.000 0.842 0.000) 0.842 4.785 ( 0.000 -1.716 0.000) 1.716 4.875 ( 0.000 0.934 0.000) 0.934 4.937 ( 0.000 3.473 0.000) 3.473 4.943 ( 0.000 3.963 0.000) 3.963 4.968 ( 0.000 -1.481 0.000) 1.481 5.085 ( 0.000 -1.000 0.000) 1.000 5.152 ( 0.000 1.317 0.000) 1.317 5.196 ( 0.000 -5.235 0.000) 5.235 5.229 ( 0.000 -0.758 0.000) 0.758 5.292 ( 0.000 3.135 0.000) 3.135 5.325 ( 0.000 -0.449 0.000) 0.449 5.329 ( 0.000 1.131 0.000) 1.131 5.333 ( 0.000 0.941 0.000) 0.941 5.442 ( 0.000 -1.482 0.000) 1.482 5.493 ( 0.000 1.693 0.000) 1.693 5.517 ( 0.000 -2.137 0.000) 2.137 5.536 ( 0.000 0.184 0.000) 0.184 5.549 ( 0.000 0.069 0.000) 0.069 5.592 ( 0.000 -0.845 0.000) 0.845 12.704 ( 0.000 -0.246 0.000) 0.246 12.706 ( 0.000 0.203 0.000) 0.203 12.709 ( 0.000 -0.568 0.000) 0.568 12.722 ( 0.000 -0.184 0.000) 0.184 13.054 ( 0.000 2.077 0.000) 2.077 13.093 ( 0.000 0.698 0.000) 0.698 13.121 ( 0.000 0.644 0.000) 0.644 13.127 ( 0.000 1.569 0.000) 1.569 13.168 ( 0.000 0.563 0.000) 0.563 13.250 ( 0.000 1.745 0.000) 1.745 13.376 ( 0.000 -1.680 0.000) 1.680 13.416 ( 0.000 -4.446 0.000) 4.446 13.560 ( 0.000 0.522 0.000) 0.522 13.653 ( 0.000 -2.136 0.000) 2.136 13.718 ( 0.000 2.834 0.000) 2.834 13.869 ( 0.000 -1.512 0.000) 1.512 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 14.083 13.744 0.000) 19.678 0.602 ( 13.893 12.662 0.000) 18.797 0.843 ( 16.633 10.064 0.000) 19.441 0.997 ( -1.057 10.703 0.000) 10.755 1.203 ( 13.478 13.518 0.000) 19.089 1.378 ( 0.968 -1.903 0.000) 2.136 1.411 ( 5.658 -9.601 0.000) 11.145 1.441 ( -5.127 -3.995 0.000) 6.500 1.618 ( 2.349 0.933 0.000) 2.527 1.621 ( -12.672 3.004 0.000) 13.024 1.626 ( 4.650 3.166 0.000) 5.625 1.707 ( -5.043 -1.411 0.000) 5.237 1.719 ( -2.126 1.758 0.000) 2.758 1.855 ( 3.975 -1.850 0.000) 4.384 1.986 ( -4.763 -4.364 0.000) 6.460 2.028 ( -3.193 -1.373 0.000) 3.476 2.046 ( 0.232 -0.713 0.000) 0.750 2.096 ( -5.595 2.035 0.000) 5.954 2.180 ( 0.186 1.027 0.000) 1.043 2.197 ( 2.360 -0.352 0.000) 2.386 2.233 ( -2.381 -1.513 0.000) 2.821 2.255 ( -1.245 -7.478 0.000) 7.581 2.306 ( 2.642 0.135 0.000) 2.645 2.396 ( 4.979 -0.170 0.000) 4.982 2.434 ( 4.129 4.498 0.000) 6.106 2.518 ( -3.952 1.734 0.000) 4.315 2.541 ( 2.834 0.100 0.000) 2.835 2.615 ( 3.569 0.561 0.000) 3.613 2.652 ( -0.597 1.437 0.000) 1.556 2.657 ( -0.665 2.898 0.000) 2.973 2.741 ( 2.655 -1.280 0.000) 2.948 2.765 ( -1.822 -3.990 0.000) 4.387 2.865 ( -3.434 -1.293 0.000) 3.669 2.915 ( 2.497 6.792 0.000) 7.236 2.922 ( -0.342 -6.187 0.000) 6.196 2.983 ( -3.958 -2.584 0.000) 4.727 3.029 ( -2.148 -3.375 0.000) 4.000 3.041 ( 2.859 1.725 0.000) 3.339 3.079 ( -2.654 0.469 0.000) 2.695 3.099 ( 2.632 -0.379 0.000) 2.659 3.227 ( -0.698 -2.749 0.000) 2.836 3.286 ( -1.971 -5.343 0.000) 5.695 3.288 ( -0.305 -3.526 0.000) 3.539 3.431 ( 0.819 1.458 0.000) 1.672 3.449 ( -1.337 -2.567 0.000) 2.894 3.474 ( 2.497 -0.719 0.000) 2.598 3.483 ( -2.016 1.775 0.000) 2.686 3.531 ( -2.196 2.456 0.000) 3.295 3.605 ( 0.366 7.309 0.000) 7.318 3.609 ( 0.747 3.722 0.000) 3.796 3.653 ( 0.823 5.421 0.000) 5.483 3.672 ( 3.910 -1.183 0.000) 4.085 3.819 ( -3.315 2.190 0.000) 3.973 3.837 ( 0.732 -3.685 0.000) 3.757 3.930 ( 5.908 -2.234 0.000) 6.316 4.002 ( 1.526 -2.555 0.000) 2.976 4.096 ( -1.740 5.272 0.000) 5.552 4.146 ( 1.528 -1.120 0.000) 1.894 4.263 ( -2.463 -1.881 0.000) 3.099 4.340 ( -5.150 -3.699 0.000) 6.341 4.737 ( -0.655 0.645 0.000) 0.919 4.811 ( 2.239 -2.218 0.000) 3.152 4.871 ( -1.927 1.244 0.000) 2.294 4.925 ( 1.444 1.539 0.000) 2.111 4.961 ( 1.412 3.802 0.000) 4.055 4.980 ( 0.308 -0.241 0.000) 0.392 5.085 ( -0.005 -1.282 0.000) 1.282 5.132 ( -1.372 1.503 0.000) 2.035 5.177 ( -1.743 -4.222 0.000) 4.568 5.228 ( 1.109 -2.243 0.000) 2.503 5.284 ( -2.219 1.344 0.000) 2.594 5.316 ( 0.892 1.757 0.000) 1.970 5.327 ( -0.322 0.282 0.000) 0.428 5.359 ( 2.659 0.408 0.000) 2.691 5.473 ( -1.097 1.204 0.000) 1.628 5.510 ( -0.849 -0.821 0.000) 1.181 5.514 ( 1.416 -1.110 0.000) 1.799 5.528 ( -0.406 -0.589 0.000) 0.715 5.546 ( -0.238 -0.189 0.000) 0.304 5.600 ( -0.561 -3.065 0.000) 3.116 12.699 ( -0.023 -0.119 0.000) 0.121 12.712 ( 0.118 0.327 0.000) 0.348 12.720 ( 0.514 -0.769 0.000) 0.925 12.732 ( 0.574 -0.168 0.000) 0.598 13.056 ( 0.218 2.149 0.000) 2.160 13.083 ( -0.174 1.284 0.000) 1.296 13.115 ( -1.120 2.041 0.000) 2.328 13.122 ( -0.012 0.975 0.000) 0.975 13.165 ( 0.032 -0.180 0.000) 0.183 13.238 ( -1.055 0.803 0.000) 1.326 13.308 ( -3.965 0.732 0.000) 4.032 13.327 ( -3.368 -1.663 0.000) 3.757 13.579 ( 1.622 1.226 0.000) 2.033 13.702 ( -1.255 2.846 0.000) 3.110 13.706 ( 3.856 -2.279 0.000) 4.479 13.882 ( -0.404 -3.127 0.000) 3.153 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 8.269 12.925 0.000) 15.344 0.896 ( 17.472 8.796 0.000) 19.561 0.957 ( -2.525 11.468 0.000) 11.742 1.125 ( 10.905 -4.169 0.000) 11.675 1.286 ( -16.263 5.845 0.000) 17.282 1.365 ( -5.036 -3.827 0.000) 6.325 1.399 ( 0.085 -3.746 0.000) 3.747 1.442 ( -7.670 -4.113 0.000) 8.704 1.568 ( 7.400 -7.816 0.000) 10.763 1.650 ( 19.934 6.006 0.000) 20.819 1.682 ( -1.783 -1.860 0.000) 2.577 1.714 ( 3.203 -0.346 0.000) 3.222 1.826 ( 6.796 -0.895 0.000) 6.855 1.846 ( -6.468 -1.576 0.000) 6.657 1.952 ( 3.203 4.842 0.000) 5.806 1.983 ( -2.425 -1.427 0.000) 2.814 1.997 ( -1.892 3.106 0.000) 3.637 2.051 ( 0.792 4.108 0.000) 4.183 2.128 ( -8.240 3.111 0.000) 8.808 2.161 ( -2.946 5.824 0.000) 6.527 2.243 ( 1.501 -3.203 0.000) 3.537 2.249 ( 0.487 -4.358 0.000) 4.385 2.363 ( 2.374 -1.163 0.000) 2.644 2.416 ( -3.057 -1.806 0.000) 3.551 2.491 ( 2.847 -1.987 0.000) 3.472 2.514 ( 0.880 0.760 0.000) 1.162 2.599 ( 2.710 1.023 0.000) 2.896 2.629 ( 2.505 -1.755 0.000) 3.059 2.649 ( -1.002 2.711 0.000) 2.891 2.711 ( -2.816 -5.391 0.000) 6.082 2.739 ( 3.804 -1.277 0.000) 4.013 2.783 ( -2.643 -0.211 0.000) 2.651 2.789 ( 0.560 -2.210 0.000) 2.280 2.838 ( -6.509 0.551 0.000) 6.532 2.901 ( 0.636 -4.086 0.000) 4.135 2.966 ( -3.722 -2.815 0.000) 4.667 2.981 ( 2.904 4.410 0.000) 5.280 3.033 ( -1.970 2.224 0.000) 2.970 3.120 ( 3.768 1.495 0.000) 4.053 3.171 ( 2.919 -2.892 0.000) 4.109 3.195 ( -2.238 0.112 0.000) 2.241 3.236 ( -2.418 -2.194 0.000) 3.265 3.306 ( 2.362 -1.703 0.000) 2.912 3.379 ( -4.105 -2.142 0.000) 4.631 3.440 ( 0.085 0.893 0.000) 0.897 3.449 ( -0.858 0.361 0.000) 0.931 3.510 ( 0.852 1.196 0.000) 1.468 3.519 ( -0.090 2.419 0.000) 2.421 3.634 ( 1.541 6.256 0.000) 6.443 3.658 ( 0.078 6.895 0.000) 6.896 3.683 ( 5.286 2.292 0.000) 5.762 3.743 ( 1.601 -0.462 0.000) 1.666 3.775 ( -0.649 1.075 0.000) 1.256 3.806 ( -2.649 -1.430 0.000) 3.010 3.990 ( -1.841 0.119 0.000) 1.845 3.994 ( -1.604 -4.210 0.000) 4.505 4.070 ( 2.948 0.954 0.000) 3.098 4.149 ( -2.831 -1.936 0.000) 3.430 4.230 ( 0.796 -1.115 0.000) 1.369 4.264 ( -2.060 -4.596 0.000) 5.036 4.740 ( 1.367 0.588 0.000) 1.488 4.798 ( -3.678 0.963 0.000) 3.802 4.875 ( 3.518 -2.972 0.000) 4.605 4.946 ( -2.216 -2.132 0.000) 3.075 4.994 ( 1.444 2.973 0.000) 3.305 5.000 ( 1.951 1.267 0.000) 2.326 5.070 ( 0.065 0.325 0.000) 0.332 5.123 ( -3.169 -1.697 0.000) 3.595 5.146 ( 2.533 1.236 0.000) 2.818 5.216 ( -3.568 1.451 0.000) 3.852 5.263 ( 1.858 -2.900 0.000) 3.444 5.300 ( -1.442 -2.153 0.000) 2.591 5.368 ( 2.984 3.218 0.000) 4.389 5.422 ( 1.821 0.705 0.000) 1.953 5.436 ( -1.468 2.622 0.000) 3.005 5.478 ( -1.996 0.199 0.000) 2.006 5.525 ( -0.026 -0.703 0.000) 0.704 5.525 ( 0.003 -0.689 0.000) 0.689 5.544 ( 0.262 -0.943 0.000) 0.978 5.566 ( -1.769 -1.929 0.000) 2.617 12.704 ( 0.342 -0.029 0.000) 0.343 12.710 ( -0.223 0.277 0.000) 0.355 12.729 ( 0.399 -0.697 0.000) 0.804 12.737 ( -0.181 -0.298 0.000) 0.349 13.065 ( 0.646 2.301 0.000) 2.390 13.086 ( -1.286 2.309 0.000) 2.643 13.095 ( 0.994 1.217 0.000) 1.571 13.115 ( -0.680 1.428 0.000) 1.582 13.177 ( 1.061 -0.640 0.000) 1.239 13.208 ( -1.615 -0.343 0.000) 1.651 13.264 ( -0.728 -1.379 0.000) 1.560 13.270 ( -1.440 -2.001 0.000) 2.465 13.622 ( 2.177 2.310 0.000) 3.174 13.667 ( -1.930 2.782 0.000) 3.386 13.789 ( 3.507 -2.486 0.000) 4.299 13.851 ( -2.241 -2.733 0.000) 3.534 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.000 19.008 0.000) 19.008 0.728 ( 0.000 21.695 0.000) 21.695 1.049 ( 0.000 1.846 0.000) 1.846 1.067 ( 0.000 -16.818 0.000) 16.818 1.226 ( 0.000 14.462 0.000) 14.462 1.247 ( 0.000 -2.213 0.000) 2.213 1.296 ( 0.000 6.582 0.000) 6.582 1.501 ( 0.000 -13.164 0.000) 13.164 1.522 ( 0.000 6.510 0.000) 6.510 1.600 ( 0.000 1.162 0.000) 1.162 1.676 ( 0.000 1.886 0.000) 1.886 1.776 ( 0.000 -4.246 0.000) 4.246 1.839 ( 0.000 1.306 0.000) 1.306 1.867 ( 0.000 5.049 0.000) 5.049 1.933 ( 0.000 -8.040 0.000) 8.040 1.991 ( 0.000 -7.901 0.000) 7.901 2.005 ( 0.000 1.295 0.000) 1.295 2.081 ( 0.000 -5.505 0.000) 5.505 2.085 ( 0.000 -3.670 0.000) 3.670 2.092 ( 0.000 -5.624 0.000) 5.624 2.168 ( 0.000 0.664 0.000) 0.664 2.198 ( 0.000 -1.729 0.000) 1.729 2.400 ( 0.000 5.867 0.000) 5.867 2.456 ( 0.000 2.233 0.000) 2.233 2.491 ( 0.000 4.687 0.000) 4.687 2.533 ( 0.000 -0.073 0.000) 0.073 2.597 ( 0.000 3.377 0.000) 3.377 2.600 ( 0.000 5.084 0.000) 5.084 2.683 ( 0.000 -2.549 0.000) 2.549 2.700 ( 0.000 -5.476 0.000) 5.476 2.737 ( 0.000 4.261 0.000) 4.261 2.741 ( 0.000 1.109 0.000) 1.109 2.796 ( 0.000 -3.835 0.000) 3.835 2.829 ( 0.000 -5.150 0.000) 5.150 2.934 ( 0.000 -1.660 0.000) 1.660 2.963 ( 0.000 -3.752 0.000) 3.752 3.017 ( 0.000 3.444 0.000) 3.444 3.027 ( 0.000 1.031 0.000) 1.031 3.092 ( 0.000 0.957 0.000) 0.957 3.108 ( 0.000 -0.619 0.000) 0.619 3.226 ( 0.000 -0.267 0.000) 0.267 3.235 ( 0.000 0.352 0.000) 0.352 3.236 ( 0.000 -1.386 0.000) 1.386 3.329 ( 0.000 -7.593 0.000) 7.593 3.423 ( 0.000 0.246 0.000) 0.246 3.430 ( 0.000 -0.510 0.000) 0.510 3.580 ( 0.000 1.353 0.000) 1.353 3.596 ( 0.000 -0.403 0.000) 0.403 3.642 ( 0.000 1.977 0.000) 1.977 3.651 ( 0.000 1.511 0.000) 1.511 3.718 ( 0.000 4.015 0.000) 4.015 3.742 ( 0.000 4.900 0.000) 4.900 3.763 ( 0.000 4.562 0.000) 4.562 3.811 ( 0.000 -5.023 0.000) 5.023 3.911 ( 0.000 -1.408 0.000) 1.408 3.923 ( 0.000 -0.401 0.000) 0.401 4.137 ( 0.000 2.470 0.000) 2.470 4.207 ( 0.000 6.292 0.000) 6.292 4.215 ( 0.000 -4.852 0.000) 4.852 4.326 ( 0.000 -6.071 0.000) 6.071 4.764 ( 0.000 0.623 0.000) 0.623 4.769 ( 0.000 -0.196 0.000) 0.196 4.902 ( 0.000 1.791 0.000) 1.791 4.936 ( 0.000 -1.798 0.000) 1.798 5.003 ( 0.000 3.273 0.000) 3.273 5.018 ( 0.000 3.934 0.000) 3.934 5.055 ( 0.000 -2.202 0.000) 2.202 5.098 ( 0.000 -4.845 0.000) 4.845 5.181 ( 0.000 1.605 0.000) 1.605 5.209 ( 0.000 -1.361 0.000) 1.361 5.321 ( 0.000 0.280 0.000) 0.280 5.331 ( 0.000 -0.539 0.000) 0.539 5.362 ( 0.000 2.049 0.000) 2.049 5.369 ( 0.000 4.627 0.000) 4.627 5.405 ( 0.000 -2.346 0.000) 2.346 5.455 ( 0.000 -4.201 0.000) 4.201 5.531 ( 0.000 2.175 0.000) 2.175 5.544 ( 0.000 0.438 0.000) 0.438 5.549 ( 0.000 -0.112 0.000) 0.112 5.568 ( 0.000 -1.660 0.000) 1.660 12.699 ( 0.000 -0.154 0.000) 0.154 12.700 ( 0.000 -0.300 0.000) 0.300 12.711 ( 0.000 0.334 0.000) 0.334 12.717 ( 0.000 -0.323 0.000) 0.323 13.098 ( 0.000 2.186 0.000) 2.186 13.111 ( 0.000 1.109 0.000) 1.109 13.125 ( 0.000 -0.505 0.000) 0.505 13.131 ( 0.000 -0.842 0.000) 0.842 13.220 ( 0.000 4.567 0.000) 4.567 13.292 ( 0.000 2.486 0.000) 2.486 13.319 ( 0.000 -5.540 0.000) 5.540 13.337 ( 0.000 -2.257 0.000) 2.257 13.574 ( 0.000 1.130 0.000) 1.130 13.607 ( 0.000 -2.368 0.000) 2.368 13.776 ( 0.000 3.106 0.000) 3.106 13.830 ( 0.000 -2.580 0.000) 2.580 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 7.484 12.033 0.000) 14.170 0.840 ( 9.728 16.747 0.000) 19.368 1.009 ( -1.139 -4.087 0.000) 4.243 1.137 ( 5.502 -12.125 0.000) 13.315 1.266 ( 2.796 11.099 0.000) 11.446 1.360 ( 8.515 8.153 0.000) 11.789 1.420 ( -5.144 3.622 0.000) 6.291 1.445 ( 10.400 4.394 0.000) 11.291 1.518 ( -0.894 -8.569 0.000) 8.615 1.557 ( -3.392 -7.971 0.000) 8.662 1.707 ( -11.249 5.448 0.000) 12.499 1.764 ( -6.335 0.434 0.000) 6.350 1.774 ( 6.545 6.410 0.000) 9.161 1.871 ( 8.737 -2.045 0.000) 8.973 1.904 ( -2.337 -2.147 0.000) 3.173 1.982 ( 0.941 -4.527 0.000) 4.623 2.013 ( 0.746 2.463 0.000) 2.573 2.037 ( -3.589 -6.097 0.000) 7.075 2.071 ( -1.100 -6.723 0.000) 6.813 2.118 ( 2.719 -6.336 0.000) 6.895 2.223 ( 3.460 2.759 0.000) 4.426 2.269 ( 4.683 -2.512 0.000) 5.314 2.326 ( -4.319 7.599 0.000) 8.740 2.442 ( -2.833 -3.575 0.000) 4.561 2.472 ( -1.055 5.829 0.000) 5.923 2.555 ( 1.644 -1.644 0.000) 2.325 2.591 ( -1.143 4.689 0.000) 4.826 2.618 ( 0.896 1.254 0.000) 1.541 2.654 ( -0.634 -1.506 0.000) 1.635 2.676 ( -2.709 -4.700 0.000) 5.425 2.732 ( -0.022 4.623 0.000) 4.623 2.741 ( 1.057 1.883 0.000) 2.159 2.807 ( -0.097 -5.079 0.000) 5.080 2.815 ( -1.449 -3.847 0.000) 4.111 2.943 ( -0.398 -0.980 0.000) 1.058 2.962 ( -0.799 -2.917 0.000) 3.025 3.030 ( 1.463 4.149 0.000) 4.399 3.070 ( 2.692 0.131 0.000) 2.695 3.086 ( -1.624 0.238 0.000) 1.641 3.091 ( 0.129 -0.332 0.000) 0.356 3.208 ( -0.496 0.389 0.000) 0.630 3.232 ( 0.233 -2.156 0.000) 2.169 3.243 ( 0.794 2.500 0.000) 2.623 3.350 ( 1.105 -6.767 0.000) 6.857 3.450 ( 1.935 0.700 0.000) 2.058 3.462 ( 2.666 -0.615 0.000) 2.736 3.520 ( -3.438 1.553 0.000) 3.773 3.545 ( -2.343 -0.997 0.000) 2.547 3.686 ( 3.000 3.975 0.000) 4.980 3.717 ( 2.393 5.283 0.000) 5.800 3.737 ( -1.891 5.580 0.000) 5.891 3.759 ( 0.946 4.756 0.000) 4.849 3.769 ( 1.792 -3.094 0.000) 3.575 3.846 ( 3.438 -5.332 0.000) 6.344 3.846 ( -2.476 0.143 0.000) 2.481 3.924 ( -1.167 -5.518 0.000) 5.640 4.151 ( 0.632 2.055 0.000) 2.150 4.188 ( -1.903 4.640 0.000) 5.015 4.210 ( -0.661 -3.531 0.000) 3.592 4.269 ( -4.710 -3.944 0.000) 6.143 4.754 ( -0.382 1.239 0.000) 1.297 4.779 ( 0.939 -1.357 0.000) 1.650 4.905 ( -0.867 1.962 0.000) 2.145 4.934 ( -0.474 -0.865 0.000) 0.986 5.001 ( 0.367 2.433 0.000) 2.460 5.029 ( 0.895 3.507 0.000) 3.619 5.050 ( -0.136 -2.436 0.000) 2.440 5.098 ( -0.063 -3.976 0.000) 3.977 5.163 ( -0.910 1.742 0.000) 1.965 5.194 ( -0.406 -1.524 0.000) 1.577 5.296 ( -2.135 0.474 0.000) 2.187 5.309 ( -1.826 -0.821 0.000) 2.002 5.382 ( 2.234 2.184 0.000) 3.124 5.389 ( 1.652 4.293 0.000) 4.600 5.439 ( 1.996 -3.523 0.000) 4.049 5.465 ( 0.877 -3.520 0.000) 3.628 5.530 ( -0.464 2.020 0.000) 2.073 5.532 ( -1.070 0.523 0.000) 1.191 5.541 ( -0.762 -0.403 0.000) 0.862 5.564 ( -0.692 -1.550 0.000) 1.697 12.698 ( 0.127 0.139 0.000) 0.188 12.706 ( 0.329 -0.624 0.000) 0.706 12.720 ( 0.430 0.452 0.000) 0.624 12.727 ( 0.580 -0.350 0.000) 0.678 13.103 ( 0.395 2.321 0.000) 2.354 13.107 ( -0.106 1.275 0.000) 1.280 13.129 ( -0.083 -0.852 0.000) 0.856 13.130 ( 0.417 -0.422 0.000) 0.593 13.199 ( -1.614 3.824 0.000) 4.150 13.260 ( -2.495 1.504 0.000) 2.913 13.275 ( -2.928 -3.600 0.000) 4.640 13.292 ( -3.298 -1.876 0.000) 3.795 13.608 ( 2.732 1.982 0.000) 3.376 13.654 ( 3.526 -2.825 0.000) 4.518 13.762 ( -1.194 3.264 0.000) 3.476 13.822 ( -0.840 -3.178 0.000) 3.287 ======================= Grid point 12 (9/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 9.355 3.701 0.000) 10.061 1.070 ( 7.060 -2.764 0.000) 7.582 1.102 ( 12.947 11.623 0.000) 17.399 1.161 ( -4.723 7.330 0.000) 8.720 1.302 ( -8.399 -3.419 0.000) 9.068 1.377 ( 7.103 -10.489 0.000) 12.668 1.427 ( -13.536 8.667 0.000) 16.073 1.435 ( 2.061 5.419 0.000) 5.798 1.441 ( -0.532 9.035 0.000) 9.051 1.604 ( -8.854 -6.618 0.000) 11.054 1.610 ( 3.880 -9.516 0.000) 10.277 1.650 ( 2.817 -6.881 0.000) 7.435 1.889 ( 3.232 6.517 0.000) 7.275 1.909 ( 2.634 7.502 0.000) 7.951 1.969 ( 1.743 2.601 0.000) 3.131 2.013 ( 0.954 -3.709 0.000) 3.830 2.034 ( 1.382 -1.624 0.000) 2.132 2.069 ( 4.102 2.284 0.000) 4.695 2.085 ( 2.894 -9.815 0.000) 10.233 2.131 ( -2.536 -1.924 0.000) 3.183 2.284 ( 0.565 6.251 0.000) 6.276 2.290 ( 1.714 7.166 0.000) 7.368 2.377 ( 3.693 -1.067 0.000) 3.844 2.380 ( -0.485 -2.814 0.000) 2.855 2.452 ( 0.785 0.806 0.000) 1.126 2.523 ( -4.321 1.047 0.000) 4.446 2.544 ( -2.578 -6.786 0.000) 7.259 2.587 ( -5.094 -5.896 0.000) 7.791 2.642 ( 3.213 2.962 0.000) 4.370 2.697 ( 2.981 -2.801 0.000) 4.090 2.716 ( -2.504 3.335 0.000) 4.170 2.765 ( -2.848 -1.766 0.000) 3.351 2.781 ( 2.419 1.570 0.000) 2.884 2.829 ( 2.926 -3.323 0.000) 4.428 2.864 ( -5.432 2.003 0.000) 5.789 2.909 ( -3.718 -2.809 0.000) 4.659 3.064 ( 1.311 3.549 0.000) 3.783 3.076 ( 0.239 1.847 0.000) 1.862 3.112 ( 1.040 -2.501 0.000) 2.708 3.114 ( 1.027 -1.956 0.000) 2.209 3.218 ( 1.589 2.234 0.000) 2.741 3.253 ( -0.658 3.951 0.000) 4.005 3.268 ( 2.740 -2.546 0.000) 3.740 3.332 ( -2.693 -3.440 0.000) 4.369 3.473 ( -0.341 2.625 0.000) 2.647 3.481 ( 0.224 2.867 0.000) 2.876 3.521 ( 1.990 -0.754 0.000) 2.128 3.532 ( 0.560 -2.237 0.000) 2.306 3.716 ( 1.114 2.235 0.000) 2.498 3.727 ( 0.984 0.909 0.000) 1.340 3.766 ( -0.025 2.682 0.000) 2.682 3.767 ( -1.220 -1.300 0.000) 1.783 3.772 ( 0.877 2.664 0.000) 2.805 3.794 ( -0.793 5.714 0.000) 5.768 3.904 ( -0.080 -5.219 0.000) 5.220 3.918 ( 0.484 -7.348 0.000) 7.364 4.127 ( -1.999 4.103 0.000) 4.564 4.140 ( -1.618 1.635 0.000) 2.300 4.191 ( -0.726 -2.901 0.000) 2.990 4.193 ( -1.349 -3.099 0.000) 3.380 4.767 ( 1.858 2.250 0.000) 2.918 4.819 ( 2.835 -3.053 0.000) 4.166 4.836 ( -4.129 2.872 0.000) 5.030 4.895 ( -3.560 -3.136 0.000) 4.744 5.031 ( 1.794 1.934 0.000) 2.639 5.045 ( 0.350 2.603 0.000) 2.626 5.063 ( 1.200 -1.154 0.000) 1.665 5.090 ( -0.885 -1.989 0.000) 2.177 5.175 ( 2.126 1.686 0.000) 2.713 5.211 ( 1.793 -2.360 0.000) 2.964 5.237 ( -3.128 0.932 0.000) 3.264 5.260 ( -2.507 -1.740 0.000) 3.051 5.438 ( 2.745 3.622 0.000) 4.545 5.440 ( 2.650 1.588 0.000) 3.090 5.479 ( 1.573 -1.374 0.000) 2.088 5.482 ( -0.363 -0.391 0.000) 0.534 5.499 ( -2.265 1.419 0.000) 2.672 5.507 ( -0.521 -0.739 0.000) 0.904 5.519 ( -0.956 -1.500 0.000) 1.778 5.537 ( -1.561 -1.559 0.000) 2.207 12.706 ( 0.533 0.323 0.000) 0.623 12.716 ( 0.627 -0.668 0.000) 0.916 12.718 ( -0.498 0.595 0.000) 0.776 12.729 ( -0.438 -0.503 0.000) 0.667 13.115 ( 0.696 2.402 0.000) 2.501 13.117 ( 0.995 1.114 0.000) 1.494 13.128 ( -0.208 0.787 0.000) 0.814 13.136 ( -0.182 0.302 0.000) 0.352 13.175 ( 0.042 1.584 0.000) 1.585 13.205 ( -2.300 0.334 0.000) 2.324 13.226 ( -1.297 -2.718 0.000) 3.012 13.230 ( -1.853 -2.074 0.000) 2.781 13.672 ( 2.875 2.958 0.000) 4.125 13.726 ( -2.076 3.338 0.000) 3.931 13.731 ( 3.293 -3.287 0.000) 4.653 13.790 ( -2.108 -3.461 0.000) 4.052 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 0.000 14.443) 14.443 0.381 ( 0.000 0.000 17.435) 17.435 0.688 ( 0.000 0.000 29.780) 29.780 0.875 ( 0.000 0.000 -5.468) 5.468 0.971 ( 0.000 0.000 5.034) 5.034 1.233 ( 0.000 0.000 -5.904) 5.904 1.400 ( 0.000 0.000 2.987) 2.987 1.440 ( 0.000 0.000 0.821) 0.821 1.579 ( 0.000 0.000 9.766) 9.766 1.669 ( 0.000 0.000 2.465) 2.465 1.771 ( 0.000 0.000 2.759) 2.759 1.812 ( 0.000 0.000 -8.683) 8.683 1.822 ( 0.000 0.000 4.648) 4.648 1.837 ( 0.000 0.000 3.493) 3.493 1.989 ( 0.000 0.000 -6.040) 6.040 2.094 ( 0.000 0.000 -6.457) 6.457 2.094 ( 0.000 0.000 1.466) 1.466 2.119 ( 0.000 0.000 -4.937) 4.937 2.133 ( 0.000 0.000 0.701) 0.701 2.157 ( 0.000 0.000 -0.421) 0.421 2.211 ( 0.000 0.000 -1.207) 1.207 2.231 ( 0.000 0.000 -1.954) 1.954 2.237 ( 0.000 0.000 -0.851) 0.851 2.349 ( 0.000 0.000 0.913) 0.913 2.406 ( 0.000 0.000 -6.945) 6.945 2.470 ( 0.000 0.000 -2.209) 2.209 2.483 ( 0.000 0.000 4.749) 4.749 2.569 ( 0.000 0.000 0.449) 0.449 2.648 ( 0.000 0.000 0.376) 0.376 2.699 ( 0.000 0.000 1.539) 1.539 2.770 ( 0.000 0.000 6.302) 6.302 2.793 ( 0.000 0.000 -1.670) 1.670 2.816 ( 0.000 0.000 1.768) 1.768 2.905 ( 0.000 0.000 2.165) 2.165 2.948 ( 0.000 0.000 -0.056) 0.056 3.052 ( 0.000 0.000 1.875) 1.875 3.064 ( 0.000 0.000 0.885) 0.885 3.158 ( 0.000 0.000 3.115) 3.115 3.173 ( 0.000 0.000 4.537) 4.537 3.195 ( 0.000 0.000 5.756) 5.756 3.319 ( 0.000 0.000 -0.202) 0.202 3.355 ( 0.000 0.000 -2.829) 2.829 3.398 ( 0.000 0.000 -2.895) 2.895 3.415 ( 0.000 0.000 -0.049) 0.049 3.465 ( 0.000 0.000 -0.345) 0.345 3.469 ( 0.000 0.000 0.713) 0.713 3.469 ( 0.000 0.000 -2.505) 2.505 3.538 ( 0.000 0.000 -0.131) 0.131 3.569 ( 0.000 0.000 -3.847) 3.847 3.604 ( 0.000 0.000 1.307) 1.307 3.616 ( 0.000 0.000 -0.550) 0.550 3.664 ( 0.000 0.000 2.903) 2.903 3.738 ( 0.000 0.000 -4.565) 4.565 3.872 ( 0.000 0.000 -2.004) 2.004 3.915 ( 0.000 0.000 -2.471) 2.471 4.035 ( 0.000 0.000 2.176) 2.176 4.091 ( 0.000 0.000 5.045) 5.045 4.138 ( 0.000 0.000 5.195) 5.195 4.260 ( 0.000 0.000 -5.823) 5.823 4.287 ( 0.000 0.000 -3.027) 3.027 4.768 ( 0.000 0.000 -1.795) 1.795 4.824 ( 0.000 0.000 0.665) 0.665 4.864 ( 0.000 0.000 -0.235) 0.235 4.882 ( 0.000 0.000 -0.829) 0.829 4.899 ( 0.000 0.000 -0.325) 0.325 4.952 ( 0.000 0.000 -3.373) 3.373 5.093 ( 0.000 0.000 0.391) 0.391 5.152 ( 0.000 0.000 1.246) 1.246 5.227 ( 0.000 0.000 -1.800) 1.800 5.266 ( 0.000 0.000 -1.303) 1.303 5.275 ( 0.000 0.000 -0.578) 0.578 5.280 ( 0.000 0.000 1.831) 1.831 5.319 ( 0.000 0.000 -1.033) 1.033 5.346 ( 0.000 0.000 1.266) 1.266 5.434 ( 0.000 0.000 -1.653) 1.653 5.477 ( 0.000 0.000 -2.999) 2.999 5.492 ( 0.000 0.000 1.448) 1.448 5.535 ( 0.000 0.000 -0.464) 0.464 5.544 ( 0.000 0.000 -0.497) 0.497 5.561 ( 0.000 0.000 0.482) 0.482 12.703 ( 0.000 0.000 -0.021) 0.021 12.710 ( 0.000 0.000 -0.439) 0.439 12.720 ( 0.000 0.000 0.339) 0.339 12.734 ( 0.000 0.000 0.334) 0.334 13.051 ( 0.000 0.000 -2.339) 2.339 13.061 ( 0.000 0.000 0.490) 0.490 13.074 ( 0.000 0.000 -2.612) 2.612 13.107 ( 0.000 0.000 -0.479) 0.479 13.177 ( 0.000 0.000 1.276) 1.276 13.257 ( 0.000 0.000 1.116) 1.116 13.334 ( 0.000 0.000 3.230) 3.230 13.456 ( 0.000 0.000 -0.625) 0.625 13.567 ( 0.000 0.000 1.124) 1.124 13.672 ( 0.000 0.000 -1.215) 1.215 13.699 ( 0.000 0.000 2.116) 2.116 13.860 ( 0.000 0.000 -1.338) 1.338 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 9.347 0.000 6.177) 11.203 0.581 ( 12.320 0.000 14.372) 18.929 0.820 ( -3.164 0.000 -5.321) 6.190 1.041 ( 27.452 0.000 16.406) 31.981 1.072 ( 7.740 0.000 5.727) 9.628 1.398 ( 12.062 0.000 -4.420) 12.846 1.424 ( 1.890 0.000 2.295) 2.973 1.467 ( 1.328 0.000 1.395) 1.926 1.627 ( 2.118 0.000 5.271) 5.681 1.640 ( -9.127 0.000 2.358) 9.427 1.656 ( -0.409 0.000 1.981) 2.023 1.736 ( -6.532 0.000 0.952) 6.601 1.835 ( 3.557 0.000 4.225) 5.523 1.854 ( 1.116 0.000 -4.928) 5.052 1.936 ( -3.094 0.000 -2.656) 4.078 1.941 ( -10.559 0.000 -1.826) 10.715 2.047 ( -2.503 0.000 -0.121) 2.506 2.092 ( 1.616 0.000 1.235) 2.034 2.151 ( -3.961 0.000 -0.840) 4.049 2.233 ( 1.259 0.000 -1.627) 2.057 2.235 ( 3.049 0.000 -1.960) 3.624 2.303 ( 3.644 0.000 -4.159) 5.530 2.311 ( -1.455 0.000 2.583) 2.964 2.332 ( 7.719 0.000 0.165) 7.720 2.479 ( -0.844 0.000 -3.996) 4.084 2.498 ( 6.986 0.000 -6.596) 9.607 2.510 ( 2.193 0.000 4.657) 5.148 2.540 ( -0.971 0.000 1.882) 2.117 2.632 ( -0.295 0.000 0.517) 0.595 2.681 ( -1.431 0.000 1.956) 2.424 2.786 ( -0.090 0.000 -1.205) 1.208 2.825 ( 1.214 0.000 -0.060) 1.215 2.838 ( 3.358 0.000 4.958) 5.988 2.879 ( -3.165 0.000 -0.731) 3.249 2.966 ( -6.626 0.000 3.901) 7.689 2.981 ( 3.097 0.000 -1.234) 3.334 3.077 ( -6.055 0.000 1.780) 6.311 3.112 ( 3.714 0.000 0.722) 3.784 3.141 ( -2.625 0.000 6.932) 7.412 3.203 ( -1.542 0.000 4.654) 4.903 3.278 ( -3.136 0.000 -0.412) 3.163 3.321 ( -3.637 0.000 -1.401) 3.897 3.346 ( -4.258 0.000 -1.334) 4.462 3.388 ( -0.551 0.000 -0.761) 0.939 3.428 ( -2.800 0.000 -3.471) 4.460 3.455 ( -1.935 0.000 1.529) 2.466 3.480 ( -1.130 0.000 -0.305) 1.170 3.502 ( 3.714 0.000 -0.234) 3.722 3.553 ( 1.145 0.000 -0.085) 1.148 3.599 ( -0.887 0.000 1.020) 1.352 3.604 ( 0.934 0.000 1.545) 1.806 3.694 ( 4.342 0.000 -0.149) 4.345 3.742 ( -1.792 0.000 -3.655) 4.071 3.854 ( -1.635 0.000 -1.476) 2.203 3.949 ( 1.454 0.000 0.163) 1.463 4.010 ( -0.279 0.000 -1.376) 1.404 4.026 ( -0.485 0.000 1.568) 1.641 4.199 ( 3.040 0.000 3.554) 4.677 4.248 ( -3.497 0.000 -2.855) 4.514 4.365 ( 2.367 0.000 -2.100) 3.164 4.747 ( -1.002 0.000 0.255) 1.034 4.841 ( -2.899 0.000 -1.710) 3.366 4.856 ( 2.855 0.000 0.598) 2.917 4.900 ( 1.327 0.000 -0.448) 1.401 4.903 ( 3.327 0.000 -0.391) 3.350 4.970 ( -0.004 0.000 -1.646) 1.646 5.103 ( 0.448 0.000 0.620) 0.765 5.125 ( -2.351 0.000 1.128) 2.607 5.224 ( 0.746 0.000 -1.979) 2.115 5.228 ( -3.164 0.000 -1.015) 3.323 5.236 ( -1.470 0.000 -1.650) 2.210 5.303 ( -0.515 0.000 -2.045) 2.109 5.303 ( 1.768 0.000 1.626) 2.402 5.378 ( 2.333 0.000 1.462) 2.754 5.471 ( -1.905 0.000 1.508) 2.430 5.484 ( 0.637 0.000 -2.630) 2.706 5.520 ( -0.738 0.000 0.353) 0.818 5.541 ( -0.126 0.000 -0.480) 0.497 5.551 ( -0.892 0.000 0.169) 0.907 5.562 ( 3.149 0.000 -5.149) 6.035 12.704 ( -0.203 0.000 -0.070) 0.215 12.708 ( -0.153 0.000 0.377) 0.407 12.723 ( 0.933 0.000 -0.455) 1.038 12.733 ( -0.139 0.000 -0.029) 0.142 13.031 ( -0.969 0.000 -0.744) 1.222 13.066 ( -1.019 0.000 -2.508) 2.707 13.068 ( 0.580 0.000 0.429) 0.721 13.106 ( -0.181 0.000 -0.354) 0.397 13.171 ( -0.434 0.000 0.073) 0.440 13.245 ( -1.406 0.000 -0.073) 1.407 13.305 ( -1.179 0.000 2.981) 3.206 13.373 ( -3.760 0.000 2.178) 4.345 13.575 ( 0.781 0.000 0.861) 1.162 13.660 ( -1.037 0.000 -1.012) 1.449 13.749 ( 3.844 0.000 1.874) 4.277 13.903 ( 0.849 0.000 -1.531) 1.751 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 7.086 0.000 -2.350) 7.466 0.761 ( -2.757 0.000 -5.405) 6.067 0.895 ( 16.533 0.000 7.918) 18.331 1.259 ( -15.795 0.000 3.538) 16.186 1.277 ( 10.763 0.000 7.321) 13.017 1.461 ( -2.072 0.000 2.510) 3.255 1.463 ( 1.255 0.000 1.074) 1.652 1.542 ( -9.325 0.000 4.789) 10.483 1.651 ( 21.136 0.000 3.183) 21.374 1.675 ( 1.222 0.000 1.426) 1.878 1.717 ( 8.288 0.000 -2.270) 8.593 1.740 ( 8.181 0.000 -2.416) 8.530 1.742 ( -6.362 0.000 -0.008) 6.362 1.877 ( -1.460 0.000 0.529) 1.553 1.884 ( -1.017 0.000 4.913) 5.018 1.912 ( 4.716 0.000 -5.584) 7.309 2.027 ( 0.117 0.000 4.296) 4.298 2.038 ( -6.109 0.000 -2.770) 6.708 2.107 ( -3.349 0.000 5.094) 6.096 2.174 ( -6.203 0.000 5.192) 8.089 2.245 ( 0.824 0.000 -1.088) 1.365 2.282 ( -1.999 0.000 -0.930) 2.205 2.387 ( 3.772 0.000 -1.633) 4.111 2.449 ( -1.668 0.000 -0.082) 1.670 2.480 ( 4.414 0.000 -0.012) 4.415 2.519 ( -1.436 0.000 0.981) 1.739 2.558 ( 2.666 0.000 -1.711) 3.168 2.600 ( 4.333 0.000 -0.846) 4.415 2.632 ( -3.233 0.000 -0.631) 3.294 2.739 ( 3.151 0.000 -2.305) 3.905 2.752 ( -3.600 0.000 -1.264) 3.816 2.797 ( 1.885 0.000 2.091) 2.815 2.840 ( -2.868 0.000 0.533) 2.917 2.854 ( -2.088 0.000 4.055) 4.561 2.874 ( 2.523 0.000 -2.143) 3.311 2.956 ( -4.830 0.000 -2.681) 5.524 3.071 ( 4.719 0.000 -2.145) 5.183 3.084 ( -2.001 0.000 7.520) 7.781 3.113 ( -4.497 0.000 6.973) 8.297 3.161 ( -2.091 0.000 -1.687) 2.687 3.227 ( 1.024 0.000 0.889) 1.356 3.274 ( -2.376 0.000 0.132) 2.380 3.299 ( 1.484 0.000 -2.861) 3.223 3.357 ( -3.209 0.000 -3.709) 4.904 3.399 ( 0.672 0.000 -1.427) 1.577 3.419 ( -1.227 0.000 -1.870) 2.237 3.509 ( 2.196 0.000 0.444) 2.241 3.557 ( 1.318 0.000 -0.251) 1.342 3.560 ( -2.431 0.000 1.473) 2.843 3.573 ( -0.066 0.000 -0.291) 0.299 3.669 ( 4.696 0.000 2.153) 5.166 3.735 ( 1.637 0.000 -1.961) 2.554 3.741 ( -0.823 0.000 1.019) 1.310 3.797 ( -3.395 0.000 -0.947) 3.525 3.978 ( 1.635 0.000 -0.901) 1.866 4.009 ( -0.795 0.000 -2.449) 2.574 4.046 ( 3.073 0.000 -0.633) 3.138 4.148 ( -5.386 0.000 -2.253) 5.839 4.282 ( 4.193 0.000 3.353) 5.369 4.357 ( -2.342 0.000 2.221) 3.228 4.744 ( 0.776 0.000 0.427) 0.885 4.781 ( -2.522 0.000 -0.939) 2.691 4.931 ( 1.365 0.000 -0.555) 1.473 4.937 ( 4.212 0.000 0.636) 4.260 4.957 ( -0.977 0.000 -1.011) 1.406 4.985 ( 2.607 0.000 -0.237) 2.617 5.067 ( -1.453 0.000 0.427) 1.514 5.127 ( 1.891 0.000 -0.310) 1.916 5.136 ( -4.936 0.000 -0.899) 5.017 5.181 ( -2.837 0.000 -1.141) 3.057 5.264 ( 1.902 0.000 -2.379) 3.046 5.294 ( -0.775 0.000 -2.444) 2.564 5.354 ( 2.767 0.000 1.705) 3.250 5.417 ( -2.899 0.000 1.631) 3.326 5.435 ( 2.715 0.000 1.111) 2.933 5.488 ( -2.071 0.000 0.840) 2.234 5.503 ( 1.048 0.000 -1.730) 2.023 5.527 ( -1.182 0.000 -0.675) 1.361 5.547 ( 0.798 0.000 -0.423) 0.903 5.572 ( -1.111 0.000 -1.483) 1.853 12.701 ( 0.188 0.000 -0.177) 0.258 12.709 ( -0.286 0.000 -0.013) 0.286 12.734 ( 0.462 0.000 -0.199) 0.503 12.740 ( 0.232 0.000 -0.098) 0.252 13.020 ( 0.090 0.000 -1.236) 1.239 13.037 ( -1.348 0.000 -1.776) 2.230 13.083 ( 0.772 0.000 0.240) 0.808 13.098 ( -0.530 0.000 -0.058) 0.533 13.168 ( 0.412 0.000 -1.983) 2.025 13.196 ( -2.224 0.000 -2.568) 3.398 13.305 ( 0.659 0.000 3.158) 3.226 13.324 ( -1.237 0.000 2.930) 3.181 13.599 ( 1.375 0.000 0.225) 1.393 13.631 ( -1.523 0.000 -0.479) 1.597 13.831 ( 3.367 0.000 1.382) 3.640 13.888 ( -1.822 0.000 0.393) 1.863 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 0.000 11.109 10.441) 15.246 0.448 ( 0.000 9.667 9.075) 13.259 0.917 ( 0.000 13.132 7.272) 15.011 1.030 ( 0.000 12.467 -3.828) 13.042 1.043 ( 0.000 11.295 13.539) 17.631 1.279 ( 0.000 4.102 -5.985) 7.255 1.439 ( 0.000 -11.852 6.282) 13.414 1.491 ( 0.000 4.469 -0.164) 4.472 1.508 ( 0.000 -1.047 -1.529) 1.853 1.636 ( 0.000 -5.223 -1.435) 5.416 1.707 ( 0.000 0.495 -0.580) 0.763 1.749 ( 0.000 -4.517 -0.613) 4.559 1.783 ( 0.000 -1.871 1.300) 2.279 1.887 ( 0.000 2.605 1.940) 3.247 1.980 ( 0.000 -4.088 -7.408) 8.461 2.033 ( 0.000 -3.890 1.334) 4.113 2.058 ( 0.000 -0.260 -3.456) 3.466 2.105 ( 0.000 -4.200 -1.659) 4.516 2.127 ( 0.000 -0.141 -0.525) 0.543 2.182 ( 0.000 0.261 -2.035) 2.052 2.187 ( 0.000 -4.309 -1.406) 4.533 2.282 ( 0.000 5.665 -0.468) 5.684 2.305 ( 0.000 4.771 0.043) 4.771 2.391 ( 0.000 5.182 1.791) 5.483 2.421 ( 0.000 0.259 -6.729) 6.734 2.435 ( 0.000 -0.260 3.822) 3.831 2.513 ( 0.000 2.682 -0.198) 2.689 2.605 ( 0.000 2.832 2.861) 4.026 2.663 ( 0.000 1.236 -0.075) 1.238 2.706 ( 0.000 -0.059 1.857) 1.858 2.763 ( 0.000 0.511 5.070) 5.096 2.771 ( 0.000 -2.137 -1.099) 2.403 2.861 ( 0.000 -3.711 1.820) 4.133 2.888 ( 0.000 6.356 -0.962) 6.429 2.967 ( 0.000 0.815 -0.272) 0.859 3.033 ( 0.000 -2.344 0.323) 2.366 3.056 ( 0.000 -1.399 3.750) 4.002 3.093 ( 0.000 -6.958 2.639) 7.442 3.117 ( 0.000 -3.806 1.957) 4.279 3.183 ( 0.000 -1.317 5.233) 5.396 3.245 ( 0.000 -0.872 -0.088) 0.876 3.314 ( 0.000 -4.707 0.211) 4.712 3.409 ( 0.000 -5.975 1.390) 6.134 3.412 ( 0.000 -0.119 -0.792) 0.801 3.451 ( 0.000 -2.892 -0.510) 2.936 3.462 ( 0.000 -6.332 2.231) 6.713 3.528 ( 0.000 4.409 -1.007) 4.523 3.536 ( 0.000 1.405 -0.318) 1.440 3.574 ( 0.000 8.318 -2.914) 8.814 3.588 ( 0.000 -0.376 -0.810) 0.893 3.605 ( 0.000 -0.007 -0.786) 0.786 3.679 ( 0.000 -1.330 0.018) 1.330 3.691 ( 0.000 2.042 1.981) 2.845 3.874 ( 0.000 1.582 -0.928) 1.835 3.900 ( 0.000 -2.554 1.284) 2.859 3.917 ( 0.000 0.096 -1.537) 1.540 4.156 ( 0.000 -0.164 2.898) 2.902 4.158 ( 0.000 2.174 3.589) 4.196 4.270 ( 0.000 -1.883 -1.873) 2.656 4.346 ( 0.000 1.998 -6.011) 6.334 4.774 ( 0.000 0.374 -0.786) 0.870 4.796 ( 0.000 -1.521 0.711) 1.679 4.849 ( 0.000 -0.182 -1.017) 1.034 4.917 ( 0.000 2.580 -0.387) 2.609 4.929 ( 0.000 2.723 -1.691) 3.206 4.937 ( 0.000 -0.491 -2.618) 2.664 5.078 ( 0.000 -1.443 0.064) 1.445 5.166 ( 0.000 1.252 1.193) 1.729 5.183 ( 0.000 -4.703 -1.494) 4.935 5.234 ( 0.000 -1.169 0.454) 1.255 5.297 ( 0.000 1.121 -1.778) 2.102 5.303 ( 0.000 1.836 0.668) 1.954 5.313 ( 0.000 -0.061 -0.737) 0.740 5.351 ( 0.000 0.459 0.743) 0.874 5.428 ( 0.000 -0.691 -0.918) 1.149 5.465 ( 0.000 -1.227 -2.909) 3.157 5.497 ( 0.000 0.420 0.050) 0.423 5.524 ( 0.000 -0.226 -1.053) 1.077 5.553 ( 0.000 1.015 0.589) 1.174 5.603 ( 0.000 1.239 0.331) 1.283 12.702 ( 0.000 -0.462 -0.193) 0.501 12.704 ( 0.000 -0.005 -0.132) 0.132 12.714 ( 0.000 -0.429 0.388) 0.578 12.729 ( 0.000 -0.383 0.381) 0.540 13.050 ( 0.000 0.817 -0.347) 0.887 13.056 ( 0.000 0.535 -2.197) 2.261 13.121 ( 0.000 2.643 -1.906) 3.258 13.126 ( 0.000 1.652 -0.197) 1.664 13.175 ( 0.000 -0.140 1.759) 1.764 13.259 ( 0.000 0.084 0.266) 0.279 13.374 ( 0.000 1.660 1.114) 1.999 13.424 ( 0.000 -2.815 0.623) 2.883 13.563 ( 0.000 0.125 0.741) 0.752 13.656 ( 0.000 -1.932 -0.310) 1.957 13.720 ( 0.000 2.226 0.773) 2.356 13.850 ( 0.000 -1.213 -1.346) 1.812 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 11.919 10.174 4.702) 16.360 0.706 ( 14.678 5.965 4.985) 16.609 0.923 ( -0.252 11.029 2.360) 11.282 0.998 ( 4.137 4.651 1.317) 6.363 1.297 ( 16.563 12.488 10.234) 23.130 1.331 ( 4.085 -1.439 -3.769) 5.741 1.450 ( -1.289 -1.107 2.173) 2.759 1.492 ( 4.168 -9.191 5.277) 11.388 1.572 ( 0.901 1.899 -0.084) 2.103 1.626 ( -0.896 -4.127 -1.250) 4.404 1.660 ( -4.378 2.578 -1.811) 5.393 1.718 ( -1.371 -0.928 2.704) 3.170 1.770 ( -4.114 -2.998 2.347) 5.606 1.808 ( 1.652 0.937 -1.353) 2.332 1.968 ( -3.742 -2.016 -2.273) 4.820 1.980 ( -1.891 2.037 -3.092) 4.157 2.062 ( -0.734 -1.348 -0.381) 1.581 2.095 ( -1.363 2.541 2.496) 3.813 2.171 ( 1.511 -1.804 -1.921) 3.038 2.176 ( 2.294 -2.944 -0.137) 3.735 2.210 ( -0.455 -1.654 -1.850) 2.523 2.238 ( 0.606 -2.519 -1.699) 3.099 2.364 ( -0.310 4.681 0.958) 4.788 2.389 ( 3.179 0.203 3.420) 4.673 2.457 ( 2.391 0.419 -0.807) 2.558 2.478 ( 1.606 -0.240 -4.374) 4.666 2.534 ( 2.392 3.220 -1.327) 4.225 2.594 ( 0.559 2.933 3.714) 4.766 2.648 ( -1.615 1.299 -0.073) 2.074 2.698 ( -0.436 0.118 1.563) 1.627 2.766 ( -0.094 -1.965 -0.444) 2.016 2.787 ( 1.299 -2.159 4.630) 5.271 2.841 ( -2.208 -3.179 -0.350) 3.886 2.893 ( 0.135 4.954 -1.793) 5.271 2.974 ( -4.472 -1.045 3.683) 5.887 2.981 ( -0.900 0.029 -0.913) 1.283 3.042 ( 0.273 -2.053 1.122) 2.355 3.092 ( 0.423 -2.635 1.181) 2.919 3.130 ( -0.366 -2.573 4.878) 5.527 3.147 ( -2.051 -3.348 2.755) 4.796 3.229 ( -0.414 -0.653 1.623) 1.798 3.295 ( -3.001 -2.945 0.280) 4.213 3.328 ( -3.230 -2.444 2.675) 4.854 3.407 ( -0.797 -2.024 -1.143) 2.457 3.439 ( 0.525 -0.911 -1.064) 1.495 3.456 ( -2.009 1.280 -0.972) 2.573 3.498 ( -0.419 3.191 -1.011) 3.373 3.514 ( -0.365 1.048 -0.404) 1.181 3.585 ( 1.617 3.948 -1.650) 4.574 3.612 ( 0.419 4.145 -0.457) 4.191 3.642 ( 1.522 1.399 0.133) 2.071 3.674 ( 4.016 -0.385 -0.595) 4.078 3.768 ( -0.888 0.715 -2.381) 2.640 3.829 ( -1.098 -0.585 -0.620) 1.390 3.933 ( 2.607 -1.139 -0.053) 2.845 3.978 ( 2.448 -2.355 -1.698) 3.797 4.128 ( -3.311 5.524 1.995) 6.742 4.169 ( 0.856 -2.013 2.293) 3.169 4.241 ( -1.498 -1.091 -1.635) 2.472 4.338 ( -1.042 -2.564 -1.011) 2.946 4.750 ( -1.239 0.308 0.227) 1.296 4.814 ( 1.054 -2.086 -0.393) 2.370 4.844 ( -0.884 0.341 -1.301) 1.609 4.912 ( 1.684 0.371 -1.324) 2.174 4.950 ( 1.463 3.353 -0.762) 3.736 4.965 ( 1.124 0.495 -1.211) 1.725 5.082 ( 0.170 -1.631 0.217) 1.654 5.144 ( -1.956 0.834 0.931) 2.321 5.167 ( -1.363 -3.460 -0.790) 3.802 5.211 ( 0.074 -1.014 -0.934) 1.381 5.275 ( -2.197 1.503 -1.033) 2.856 5.296 ( -0.728 -0.492 -1.935) 2.125 5.327 ( 1.568 2.047 0.736) 2.681 5.370 ( 1.905 -0.512 0.689) 2.089 5.464 ( 0.190 -1.100 -1.948) 2.245 5.476 ( -0.492 0.045 -0.363) 0.613 5.502 ( 1.004 -2.000 -1.379) 2.629 5.531 ( 0.771 -0.222 -0.444) 0.917 5.549 ( -0.165 1.140 0.634) 1.315 5.600 ( -0.503 1.171 -0.004) 1.274 12.703 ( -0.289 -0.168 0.078) 0.343 12.707 ( 0.364 -0.086 0.015) 0.375 12.720 ( 0.718 -0.280 -0.220) 0.801 12.728 ( -0.111 -0.354 -0.170) 0.408 13.042 ( -0.492 1.265 -1.026) 1.701 13.061 ( 0.326 0.449 -1.670) 1.760 13.101 ( -1.328 1.936 -1.119) 2.600 13.129 ( -0.056 2.265 0.141) 2.270 13.170 ( -0.382 -0.224 0.390) 0.590 13.242 ( -1.559 -0.439 -0.414) 1.672 13.323 ( -3.125 0.961 1.355) 3.539 13.347 ( -3.903 -2.164 2.020) 4.899 13.589 ( 1.741 1.344 1.017) 2.423 13.682 ( 0.375 1.395 -1.225) 1.895 13.736 ( 2.616 -0.754 2.144) 3.465 13.875 ( 0.672 -2.570 -0.852) 2.790 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 7.817 10.260 -3.145) 13.276 0.870 ( -1.461 10.156 -5.974) 11.873 1.000 ( 12.274 9.767 6.184) 16.861 1.201 ( 12.078 -5.990 5.466) 14.547 1.308 ( -13.059 4.654 2.364) 14.063 1.406 ( 0.159 -3.271 1.493) 3.599 1.413 ( -2.039 -4.273 2.713) 5.456 1.485 ( -10.726 -4.454 3.858) 12.238 1.604 ( 6.066 -8.050 1.364) 10.172 1.699 ( 4.709 1.219 1.622) 5.127 1.704 ( 3.041 -2.139 -0.950) 3.837 1.716 ( 1.305 -1.674 -0.501) 2.181 1.806 ( 10.150 6.086 2.245) 12.046 1.836 ( 1.718 -2.169 -0.631) 2.837 1.923 ( 0.637 2.995 -1.645) 3.476 1.939 ( -1.803 4.525 -3.263) 5.863 2.006 ( -2.571 -1.205 0.964) 2.998 2.119 ( -0.668 1.054 4.753) 4.914 2.133 ( -2.019 4.039 -0.180) 4.519 2.190 ( -0.810 3.954 3.003) 5.031 2.241 ( 1.038 -2.902 -0.016) 3.082 2.261 ( -0.590 -3.130 0.692) 3.260 2.364 ( 1.808 0.947 0.692) 2.155 2.423 ( -3.245 -1.615 0.467) 3.655 2.465 ( 3.987 -2.687 -0.851) 4.883 2.514 ( 0.422 0.929 -1.058) 1.470 2.579 ( -0.296 -0.163 -2.244) 2.269 2.619 ( 2.211 1.395 1.618) 3.075 2.638 ( -0.718 0.075 -1.570) 1.728 2.729 ( -5.427 -1.401 0.393) 5.619 2.738 ( 3.736 -2.016 1.722) 4.582 2.781 ( 0.939 -1.071 1.837) 2.324 2.809 ( 0.407 -0.678 -0.002) 0.791 2.848 ( -2.854 -0.285 2.316) 3.687 2.902 ( -0.365 1.432 -3.204) 3.528 2.935 ( -3.480 -1.482 -0.144) 3.785 3.070 ( -0.844 -1.332 5.835) 6.045 3.088 ( -1.707 -0.622 2.944) 3.459 3.103 ( 3.459 1.874 -1.284) 4.138 3.177 ( 1.850 -4.137 0.609) 4.573 3.189 ( -3.053 2.344 0.362) 3.866 3.228 ( -1.719 -1.493 0.020) 2.278 3.321 ( 1.252 0.472 0.928) 1.628 3.368 ( -2.660 0.223 -1.598) 3.111 3.410 ( -0.622 1.760 -2.011) 2.744 3.423 ( -1.364 -0.079 -0.657) 1.516 3.517 ( 1.870 0.212 -0.903) 2.087 3.537 ( 0.278 -0.740 0.330) 0.856 3.615 ( 1.312 5.303 -0.682) 5.506 3.629 ( 0.340 4.720 -1.884) 5.094 3.698 ( 2.884 1.863 0.451) 3.463 3.735 ( -0.625 0.771 -1.157) 1.525 3.756 ( 2.777 0.322 0.093) 2.797 3.810 ( -0.974 0.369 -0.293) 1.082 3.955 ( -0.525 -3.533 -2.111) 4.149 3.974 ( -2.930 -1.507 -2.547) 4.164 4.080 ( 1.393 2.645 1.032) 3.163 4.142 ( -3.156 -0.412 -0.550) 3.230 4.257 ( 2.439 -2.314 2.431) 4.149 4.306 ( -1.876 -4.533 2.615) 5.559 4.743 ( 0.738 0.264 0.090) 0.789 4.781 ( -2.535 0.473 -1.411) 2.940 4.878 ( 2.738 -2.975 0.065) 4.044 4.927 ( -1.302 -2.594 -1.569) 3.299 4.991 ( 1.972 2.583 -0.157) 3.253 5.003 ( 1.984 1.710 0.132) 2.623 5.074 ( -0.600 0.219 0.336) 0.722 5.108 ( -1.946 -1.540 -1.089) 2.710 5.144 ( 0.949 1.158 0.048) 1.498 5.200 ( -3.003 1.164 -1.359) 3.496 5.245 ( 1.279 -1.576 -1.228) 2.373 5.276 ( -1.224 -1.653 -1.884) 2.789 5.374 ( 2.659 1.807 0.479) 3.251 5.414 ( 1.083 -0.728 -0.652) 1.459 5.442 ( -1.316 1.248 0.432) 1.864 5.459 ( -1.022 -1.223 -1.043) 1.905 5.520 ( 0.995 0.056 -0.057) 0.998 5.541 ( -0.482 0.523 0.872) 1.125 5.545 ( 0.576 -0.010 0.218) 0.616 5.574 ( -1.665 0.604 0.247) 1.788 12.702 ( 0.230 0.051 -0.138) 0.273 12.710 ( -0.320 0.127 -0.046) 0.347 12.728 ( 0.375 -0.612 -0.129) 0.729 12.733 ( 0.141 -0.510 -0.327) 0.622 13.037 ( 0.159 1.603 -1.660) 2.313 13.053 ( -1.133 1.580 -2.263) 2.983 13.093 ( 0.834 0.578 -0.143) 1.024 13.117 ( -1.069 1.617 0.202) 1.949 13.170 ( 0.604 0.217 -1.729) 1.844 13.198 ( -1.990 0.251 -2.032) 2.855 13.285 ( -0.467 -1.737 2.377) 2.981 13.294 ( -1.258 -2.650 2.454) 3.824 13.630 ( 1.858 2.760 0.710) 3.402 13.666 ( -1.389 3.105 -0.123) 3.403 13.808 ( 3.196 -2.345 1.512) 4.243 13.862 ( -1.693 -2.608 0.573) 3.161 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 0.000 17.938 0.260) 17.940 0.716 ( 0.000 15.979 -0.599) 15.990 1.025 ( 0.000 -4.706 -6.105) 7.708 1.065 ( 0.000 -13.219 0.178) 13.220 1.244 ( 0.000 5.234 2.796) 5.934 1.364 ( 0.000 7.176 1.588) 7.349 1.374 ( 0.000 9.456 10.088) 13.827 1.444 ( 0.000 -11.858 -3.357) 12.324 1.499 ( 0.000 4.785 -1.103) 4.910 1.569 ( 0.000 -0.023 -0.966) 0.966 1.693 ( 0.000 -0.826 2.663) 2.788 1.720 ( 0.000 -2.842 -0.422) 2.873 1.796 ( 0.000 4.287 -2.631) 5.030 1.891 ( 0.000 -4.601 -5.522) 7.188 1.927 ( 0.000 1.798 -5.381) 5.674 1.970 ( 0.000 -1.212 4.840) 4.989 2.011 ( 0.000 -6.910 -3.490) 7.741 2.021 ( 0.000 -5.789 4.833) 7.541 2.085 ( 0.000 -1.261 -1.529) 1.981 2.094 ( 0.000 -1.583 0.502) 1.661 2.223 ( 0.000 3.647 3.838) 5.294 2.297 ( 0.000 -3.780 5.636) 6.786 2.405 ( 0.000 5.997 -0.486) 6.017 2.450 ( 0.000 1.260 -4.030) 4.222 2.479 ( 0.000 2.875 -0.316) 2.893 2.486 ( 0.000 2.954 0.008) 2.954 2.586 ( 0.000 4.864 -1.263) 5.025 2.643 ( 0.000 1.092 4.426) 4.559 2.661 ( 0.000 -1.927 -0.461) 1.981 2.686 ( 0.000 -2.994 0.336) 3.013 2.747 ( 0.000 1.092 2.088) 2.357 2.788 ( 0.000 -2.900 0.708) 2.985 2.808 ( 0.000 3.754 3.139) 4.894 2.912 ( 0.000 -6.453 -0.295) 6.459 2.968 ( 0.000 -0.328 3.206) 3.223 2.994 ( 0.000 -2.530 4.928) 5.539 3.011 ( 0.000 -0.723 -1.634) 1.787 3.024 ( 0.000 0.476 0.718) 0.862 3.076 ( 0.000 1.810 -2.436) 3.034 3.145 ( 0.000 -2.966 1.945) 3.547 3.251 ( 0.000 0.995 2.789) 2.961 3.267 ( 0.000 0.366 4.149) 4.165 3.290 ( 0.000 -3.075 3.341) 4.541 3.340 ( 0.000 -5.747 1.118) 5.855 3.423 ( 0.000 -0.042 -0.273) 0.276 3.429 ( 0.000 -0.745 -0.316) 0.810 3.566 ( 0.000 0.998 -0.924) 1.360 3.579 ( 0.000 -0.473 -1.157) 1.250 3.610 ( 0.000 3.595 -1.654) 3.957 3.628 ( 0.000 2.026 -2.029) 2.867 3.669 ( 0.000 0.815 -3.898) 3.982 3.680 ( 0.000 -0.145 -4.395) 4.397 3.753 ( 0.000 4.513 -0.225) 4.519 3.824 ( 0.000 -3.525 -0.185) 3.530 3.921 ( 0.000 0.630 0.826) 1.039 3.928 ( 0.000 0.892 0.543) 1.044 4.159 ( 0.000 1.347 1.857) 2.294 4.202 ( 0.000 -0.863 -0.757) 1.148 4.237 ( 0.000 1.836 1.801) 2.572 4.313 ( 0.000 -4.054 -1.455) 4.307 4.779 ( 0.000 0.200 0.229) 0.305 4.781 ( 0.000 -0.210 0.488) 0.531 4.870 ( 0.000 1.814 -2.845) 3.375 4.905 ( 0.000 -1.760 -3.128) 3.590 4.979 ( 0.000 3.473 -0.939) 3.598 5.003 ( 0.000 3.787 -1.175) 3.965 5.040 ( 0.000 -2.413 -0.335) 2.436 5.089 ( 0.000 -4.849 -0.753) 4.907 5.190 ( 0.000 1.268 0.782) 1.490 5.213 ( 0.000 -1.147 0.318) 1.190 5.306 ( 0.000 0.120 -1.235) 1.240 5.309 ( 0.000 0.114 -1.628) 1.632 5.353 ( 0.000 2.031 -1.327) 2.426 5.361 ( 0.000 0.557 -0.521) 0.763 5.413 ( 0.000 -0.399 0.878) 0.964 5.433 ( 0.000 -1.944 -1.097) 2.232 5.507 ( 0.000 0.630 -1.615) 1.734 5.518 ( 0.000 -0.468 -1.528) 1.598 5.578 ( 0.000 1.425 1.825) 2.315 5.601 ( 0.000 -0.937 1.670) 1.915 12.697 ( 0.000 -0.077 -0.144) 0.163 12.700 ( 0.000 -0.313 -0.089) 0.325 12.713 ( 0.000 0.291 0.234) 0.373 12.721 ( 0.000 -0.455 0.241) 0.515 13.069 ( 0.000 0.664 -1.763) 1.884 13.071 ( 0.000 0.724 -1.047) 1.273 13.153 ( 0.000 0.877 0.147) 0.889 13.157 ( 0.000 0.513 -1.568) 1.650 13.193 ( 0.000 2.671 0.951) 2.835 13.245 ( 0.000 -2.044 -1.439) 2.500 13.379 ( 0.000 -0.476 2.502) 2.547 13.380 ( 0.000 -1.164 2.903) 3.128 13.577 ( 0.000 1.288 0.278) 1.317 13.612 ( 0.000 -2.346 0.183) 2.354 13.769 ( 0.000 2.715 -0.296) 2.732 13.816 ( 0.000 -2.257 -0.939) 2.445 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 7.979 11.601 0.269) 14.083 0.852 ( 9.322 9.098 -0.967) 13.062 1.006 ( 2.328 -1.032 -0.024) 2.546 1.191 ( 6.178 -14.158 1.052) 15.484 1.212 ( 0.353 13.190 -2.434) 13.418 1.415 ( 1.791 4.241 0.757) 4.665 1.426 ( -1.213 2.880 1.329) 3.396 1.463 ( -0.009 -7.588 -2.967) 8.147 1.518 ( 5.520 0.565 3.640) 6.637 1.544 ( 0.768 -4.851 1.877) 5.258 1.684 ( -5.013 3.837 0.320) 6.321 1.739 ( -1.701 -0.061 0.102) 1.705 1.824 ( 3.039 4.937 1.730) 6.050 1.849 ( 3.445 2.396 -1.986) 4.642 1.921 ( -0.612 -0.371 -0.263) 0.762 1.990 ( 0.381 0.005 -1.327) 1.380 2.032 ( 1.481 -8.701 0.372) 8.833 2.039 ( -2.713 -1.859 -0.436) 3.318 2.082 ( 1.780 -2.603 3.566) 4.760 2.096 ( 4.886 -3.406 0.966) 6.034 2.245 ( 1.456 4.033 1.327) 4.488 2.301 ( -1.060 2.894 0.297) 3.097 2.337 ( -2.050 -0.413 2.161) 3.008 2.421 ( -2.990 -2.405 -2.060) 4.355 2.474 ( -0.712 2.340 -0.217) 2.455 2.500 ( 1.493 0.804 -1.896) 2.544 2.607 ( 0.723 3.484 0.010) 3.559 2.633 ( 0.038 1.203 1.251) 1.736 2.656 ( -2.011 -0.925 0.244) 2.227 2.669 ( -1.307 -2.006 2.405) 3.394 2.743 ( 0.566 0.597 1.472) 1.686 2.775 ( -1.515 -2.298 1.199) 3.002 2.804 ( -0.003 2.686 1.819) 3.244 2.890 ( -1.973 -5.681 0.779) 6.064 2.962 ( -0.999 1.507 1.527) 2.367 2.985 ( -1.655 -0.617 3.199) 3.655 3.035 ( 1.845 -0.960 -0.010) 2.080 3.054 ( 2.116 -1.777 -0.703) 2.851 3.076 ( 1.420 2.212 -1.129) 2.861 3.121 ( -2.030 -1.494 2.142) 3.308 3.238 ( -0.269 1.225 3.099) 3.343 3.269 ( -0.435 -0.725 4.299) 4.381 3.279 ( 0.199 -0.163 1.888) 1.905 3.351 ( 0.559 -4.995 0.085) 5.027 3.424 ( 0.223 0.558 -1.664) 1.769 3.443 ( 0.790 -1.171 -1.556) 2.102 3.543 ( -1.648 1.239 -0.308) 2.085 3.549 ( -1.952 0.648 0.917) 2.253 3.651 ( 2.739 3.037 -2.499) 4.793 3.667 ( 2.403 1.479 -3.258) 4.311 3.686 ( 2.035 3.017 -4.150) 5.520 3.736 ( 2.628 1.001 -2.707) 3.903 3.752 ( 0.179 2.582 0.171) 2.594 3.838 ( -0.353 -1.058 -0.369) 1.175 3.880 ( -0.081 -2.085 1.627) 2.646 3.924 ( -1.735 -3.467 0.021) 3.877 4.161 ( 0.014 1.407 1.083) 1.776 4.204 ( 0.023 -1.902 -0.183) 1.911 4.212 ( -2.470 3.124 1.288) 4.186 4.279 ( -2.806 -3.484 0.312) 4.485 4.761 ( -0.869 0.909 0.043) 1.258 4.783 ( 0.296 -1.335 -0.202) 1.383 4.869 ( -0.805 1.827 -2.856) 3.484 4.900 ( -0.405 -1.371 -2.941) 3.270 4.995 ( 1.316 2.536 -0.190) 2.863 5.017 ( 1.214 3.315 -0.857) 3.633 5.045 ( 0.540 -2.221 -0.085) 2.287 5.087 ( -0.151 -3.865 -0.849) 3.960 5.172 ( -1.119 1.205 0.807) 1.832 5.193 ( -0.887 -0.977 0.124) 1.326 5.286 ( -1.841 0.235 -0.900) 2.062 5.292 ( -1.717 -0.244 -1.405) 2.232 5.366 ( 1.242 1.526 -1.495) 2.471 5.371 ( 1.381 0.565 -1.073) 1.838 5.448 ( 1.002 -0.570 -1.063) 1.568 5.455 ( 2.491 -1.552 0.744) 3.028 5.492 ( -1.068 0.769 -1.466) 1.970 5.515 ( -0.055 -1.327 -0.452) 1.403 5.580 ( -0.114 1.675 1.919) 2.550 5.603 ( -0.275 -0.688 1.762) 1.911 12.700 ( 0.068 -0.023 0.093) 0.117 12.703 ( 0.453 -0.288 -0.134) 0.553 12.719 ( 0.261 0.144 -0.105) 0.316 12.723 ( 0.171 -0.266 -0.301) 0.437 13.067 ( -0.113 0.966 -1.704) 1.962 13.073 ( 0.225 0.400 -1.452) 1.523 13.140 ( -1.412 1.957 -2.030) 3.154 13.161 ( 0.137 -0.224 -0.535) 0.597 13.175 ( -0.989 2.035 1.505) 2.717 13.219 ( -1.682 -2.150 -0.974) 2.899 13.316 ( -3.870 -0.368 2.131) 4.433 13.325 ( -4.008 -0.744 1.341) 4.291 13.622 ( 3.137 2.066 1.156) 3.929 13.665 ( 3.733 -2.368 0.705) 4.477 13.763 ( -0.547 2.873 0.333) 2.943 13.820 ( -0.084 -3.074 -0.251) 3.085 ======================= Grid point 37 (18/27) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 8.342 7.945 -1.961) 11.686 1.048 ( 7.151 2.027 -1.581) 7.599 1.127 ( 2.029 5.000 -1.139) 5.515 1.189 ( 7.028 7.987 3.326) 11.146 1.299 ( -8.094 -7.329 0.496) 10.930 1.369 ( 1.896 -5.735 -1.681) 6.270 1.418 ( 0.942 5.160 -0.039) 5.245 1.426 ( -4.859 -0.650 -0.068) 4.903 1.512 ( -2.031 4.107 2.456) 5.198 1.586 ( 1.431 -5.893 1.429) 6.231 1.637 ( -2.088 -5.845 1.536) 6.394 1.685 ( -1.146 -4.902 3.459) 6.108 1.883 ( 1.799 5.399 -0.478) 5.711 1.904 ( 0.472 4.842 -1.826) 5.196 1.967 ( 1.665 -1.566 -2.346) 3.275 1.990 ( -0.041 -0.586 -1.737) 1.834 2.019 ( 4.729 3.355 2.042) 6.148 2.086 ( 2.892 -3.806 -0.693) 4.831 2.138 ( -2.024 -0.918 1.564) 2.718 2.167 ( 0.694 -2.861 3.883) 4.873 2.278 ( 3.196 4.802 1.069) 5.867 2.302 ( 2.151 6.012 1.092) 6.477 2.366 ( 2.227 -3.241 -0.407) 3.953 2.395 ( 2.299 -1.683 1.463) 3.203 2.447 ( -0.387 2.105 -0.348) 2.168 2.506 ( -1.963 -2.161 -0.418) 2.949 2.552 ( -4.672 -1.847 0.177) 5.027 2.571 ( -5.520 -4.540 -0.086) 7.147 2.656 ( 3.272 2.122 1.184) 4.075 2.697 ( 3.405 -1.861 0.581) 3.924 2.735 ( -2.691 1.815 1.380) 3.527 2.765 ( -0.652 -0.914 1.329) 1.740 2.823 ( 1.909 0.846 0.495) 2.146 2.835 ( -0.171 -0.774 2.130) 2.273 2.907 ( -3.598 -0.099 0.412) 3.623 2.914 ( -4.429 -0.903 2.727) 5.279 3.074 ( 1.385 0.940 0.278) 1.697 3.089 ( -0.204 1.481 1.024) 1.812 3.105 ( 2.022 -2.642 0.263) 3.337 3.120 ( 0.864 -0.833 0.049) 1.202 3.238 ( 0.426 3.048 2.108) 3.731 3.258 ( -1.040 3.988 1.452) 4.370 3.301 ( 1.893 -2.501 2.167) 3.812 3.342 ( -1.443 -3.486 0.741) 3.845 3.428 ( 0.856 1.994 -2.371) 3.214 3.470 ( -0.779 2.010 -1.723) 2.759 3.490 ( 0.144 -1.168 -2.695) 2.941 3.529 ( -1.193 -1.402 -0.808) 2.010 3.710 ( 2.152 2.017 -1.482) 3.301 3.719 ( 3.039 1.898 -1.069) 3.739 3.733 ( 1.615 3.211 -0.769) 3.676 3.759 ( 1.145 4.694 -0.466) 4.854 3.779 ( -1.673 3.546 -0.473) 3.949 3.798 ( -0.025 -2.079 -0.078) 2.081 3.868 ( -1.433 -4.930 -2.416) 5.674 3.900 ( -1.474 -6.715 -2.066) 7.178 4.144 ( -1.096 3.345 1.236) 3.730 4.157 ( -1.497 2.608 1.668) 3.438 4.205 ( 0.231 -3.042 1.278) 3.308 4.225 ( -1.755 -3.803 2.171) 4.718 4.764 ( 1.319 2.012 -0.370) 2.434 4.800 ( 0.186 0.123 -1.778) 1.792 4.829 ( -1.005 -0.729 -0.490) 1.335 4.871 ( -2.462 -3.136 -2.047) 4.481 5.031 ( 1.581 1.938 -0.067) 2.502 5.043 ( 0.673 2.203 -0.135) 2.308 5.064 ( 0.911 -1.315 -0.071) 1.602 5.080 ( -0.507 -1.631 -0.856) 1.910 5.172 ( 1.506 1.530 0.139) 2.152 5.199 ( 1.144 -1.248 -0.739) 1.847 5.232 ( -2.739 0.334 -0.349) 2.781 5.246 ( -2.281 -1.238 -1.026) 2.791 5.404 ( 2.055 0.983 -1.930) 2.986 5.408 ( 1.752 0.132 -2.046) 2.697 5.446 ( -1.074 -0.167 -1.969) 2.249 5.454 ( -1.828 -0.416 -2.034) 2.766 5.516 ( 2.444 0.569 2.124) 3.287 5.536 ( 1.918 -0.921 1.756) 2.759 5.561 ( -1.587 1.306 2.220) 3.025 5.580 ( -1.788 -0.371 2.079) 2.767 12.705 ( 0.394 0.335 -0.092) 0.525 12.714 ( 0.302 -0.217 -0.175) 0.411 12.716 ( -0.214 -0.030 -0.193) 0.290 12.724 ( -0.228 -0.471 -0.463) 0.698 13.070 ( 0.570 1.581 -2.236) 2.797 13.084 ( 0.573 0.720 -2.356) 2.529 13.102 ( -1.204 1.059 -1.937) 2.515 13.128 ( -2.237 -0.804 -1.567) 2.847 13.186 ( 1.312 1.505 0.341) 2.025 13.204 ( 0.067 0.102 0.373) 0.392 13.247 ( -2.144 -1.524 1.502) 3.029 13.253 ( -2.207 -1.499 1.383) 3.005 13.687 ( 2.688 3.203 1.264) 4.368 13.727 ( -0.000 2.419 0.248) 2.432 13.756 ( 1.552 -2.097 1.757) 3.145 13.801 ( -1.651 -3.513 0.759) 3.955 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 0.000 0.000 8.674) 8.674 0.726 ( 0.000 0.000 14.674) 14.674 0.743 ( 0.000 0.000 -6.614) 6.614 0.978 ( 0.000 0.000 -7.319) 7.319 1.148 ( 0.000 0.000 11.177) 11.177 1.358 ( 0.000 0.000 21.615) 21.615 1.378 ( 0.000 0.000 -8.062) 8.062 1.482 ( 0.000 0.000 4.492) 4.492 1.594 ( 0.000 0.000 -6.713) 6.713 1.740 ( 0.000 0.000 -4.095) 4.095 1.796 ( 0.000 0.000 5.670) 5.670 1.811 ( 0.000 0.000 -5.149) 5.149 1.822 ( 0.000 0.000 1.084) 1.084 1.895 ( 0.000 0.000 3.726) 3.726 1.898 ( 0.000 0.000 -0.887) 0.887 1.993 ( 0.000 0.000 -4.135) 4.135 2.031 ( 0.000 0.000 -0.350) 0.350 2.106 ( 0.000 0.000 -4.278) 4.278 2.116 ( 0.000 0.000 -3.029) 3.029 2.117 ( 0.000 0.000 -0.287) 0.287 2.184 ( 0.000 0.000 3.686) 3.686 2.186 ( 0.000 0.000 -0.921) 0.921 2.199 ( 0.000 0.000 -1.769) 1.769 2.278 ( 0.000 0.000 -5.117) 5.117 2.390 ( 0.000 0.000 2.391) 2.391 2.438 ( 0.000 0.000 -1.860) 1.860 2.561 ( 0.000 0.000 3.519) 3.519 2.621 ( 0.000 0.000 4.367) 4.367 2.632 ( 0.000 0.000 -2.460) 2.460 2.720 ( 0.000 0.000 -3.767) 3.767 2.753 ( 0.000 0.000 2.226) 2.226 2.811 ( 0.000 0.000 -1.957) 1.957 2.897 ( 0.000 0.000 5.681) 5.681 2.974 ( 0.000 0.000 0.523) 0.523 3.005 ( 0.000 0.000 4.592) 4.592 3.071 ( 0.000 0.000 -1.039) 1.039 3.098 ( 0.000 0.000 2.999) 2.999 3.190 ( 0.000 0.000 -4.246) 4.246 3.257 ( 0.000 0.000 5.301) 5.301 3.313 ( 0.000 0.000 1.307) 1.307 3.316 ( 0.000 0.000 0.143) 0.143 3.339 ( 0.000 0.000 -2.192) 2.192 3.349 ( 0.000 0.000 4.202) 4.202 3.401 ( 0.000 0.000 -2.003) 2.003 3.422 ( 0.000 0.000 1.843) 1.843 3.463 ( 0.000 0.000 1.018) 1.018 3.477 ( 0.000 0.000 -3.465) 3.465 3.489 ( 0.000 0.000 1.282) 1.282 3.520 ( 0.000 0.000 -1.422) 1.422 3.608 ( 0.000 0.000 -7.822) 7.822 3.616 ( 0.000 0.000 0.479) 0.479 3.622 ( 0.000 0.000 0.188) 0.188 3.772 ( 0.000 0.000 7.139) 7.139 3.847 ( 0.000 0.000 -0.566) 0.566 3.883 ( 0.000 0.000 -0.187) 0.187 4.016 ( 0.000 0.000 -10.722) 10.722 4.104 ( 0.000 0.000 4.202) 4.202 4.202 ( 0.000 0.000 -4.663) 4.663 4.239 ( 0.000 0.000 3.318) 3.318 4.241 ( 0.000 0.000 2.957) 2.957 4.762 ( 0.000 0.000 1.460) 1.460 4.832 ( 0.000 0.000 -4.470) 4.470 4.841 ( 0.000 0.000 0.821) 0.821 4.856 ( 0.000 0.000 -0.562) 0.562 4.882 ( 0.000 0.000 -0.769) 0.769 4.884 ( 0.000 0.000 -1.228) 1.228 5.117 ( 0.000 0.000 1.784) 1.784 5.168 ( 0.000 0.000 -2.955) 2.955 5.187 ( 0.000 0.000 1.944) 1.944 5.230 ( 0.000 0.000 -1.993) 1.993 5.281 ( 0.000 0.000 0.553) 0.553 5.296 ( 0.000 0.000 -0.962) 0.962 5.334 ( 0.000 0.000 3.112) 3.112 5.374 ( 0.000 0.000 1.348) 1.348 5.402 ( 0.000 0.000 -1.352) 1.352 5.406 ( 0.000 0.000 -3.513) 3.513 5.526 ( 0.000 0.000 -0.203) 0.203 5.528 ( 0.000 0.000 1.714) 1.714 5.530 ( 0.000 0.000 -0.555) 0.555 5.557 ( 0.000 0.000 -0.856) 0.856 12.703 ( 0.000 0.000 0.014) 0.014 12.704 ( 0.000 0.000 -0.116) 0.116 12.728 ( 0.000 0.000 0.411) 0.411 12.735 ( 0.000 0.000 -0.172) 0.172 13.015 ( 0.000 0.000 -0.744) 0.744 13.025 ( 0.000 0.000 -1.588) 1.588 13.075 ( 0.000 0.000 0.807) 0.807 13.093 ( 0.000 0.000 -0.801) 0.801 13.216 ( 0.000 0.000 2.135) 2.135 13.255 ( 0.000 0.000 -1.241) 1.241 13.399 ( 0.000 0.000 2.575) 2.575 13.439 ( 0.000 0.000 -1.176) 1.176 13.599 ( 0.000 0.000 1.793) 1.793 13.638 ( 0.000 0.000 -1.844) 1.844 13.757 ( 0.000 0.000 3.083) 3.083 13.819 ( 0.000 0.000 -2.562) 2.562 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 0.647 0.000 5.034) 5.075 0.699 ( -2.869 0.000 -5.489) 6.194 0.909 ( 11.284 0.000 15.312) 19.021 1.176 ( 15.177 0.000 -7.856) 17.089 1.253 ( 8.598 0.000 10.565) 13.621 1.447 ( 5.033 0.000 -4.902) 7.026 1.481 ( 10.728 0.000 11.679) 15.859 1.487 ( 0.258 0.000 3.362) 3.371 1.587 ( -0.142 0.000 -7.240) 7.242 1.604 ( -10.246 0.000 -1.768) 10.397 1.719 ( -3.289 0.000 1.925) 3.811 1.748 ( -3.245 0.000 3.816) 5.009 1.831 ( -5.257 0.000 -2.848) 5.978 1.855 ( 2.627 0.000 -6.520) 7.029 1.961 ( -5.799 0.000 5.982) 8.331 1.965 ( 4.821 0.000 7.161) 8.633 2.058 ( 2.691 0.000 0.165) 2.696 2.105 ( -5.286 0.000 -5.275) 7.468 2.115 ( 3.022 0.000 0.642) 3.089 2.178 ( 4.072 0.000 -2.882) 4.988 2.184 ( 2.902 0.000 -1.003) 3.070 2.211 ( 1.731 0.000 -2.772) 3.269 2.336 ( 9.235 0.000 0.564) 9.253 2.369 ( -1.075 0.000 2.147) 2.401 2.382 ( 8.593 0.000 -3.749) 9.375 2.412 ( -1.257 0.000 -2.299) 2.620 2.571 ( 0.869 0.000 2.294) 2.454 2.605 ( -1.629 0.000 3.873) 4.202 2.624 ( -0.266 0.000 -1.990) 2.008 2.682 ( -3.150 0.000 -2.603) 4.086 2.786 ( 2.790 0.000 2.478) 3.732 2.858 ( 3.442 0.000 -3.070) 4.612 2.865 ( -2.779 0.000 4.110) 4.962 2.917 ( -5.133 0.000 0.972) 5.225 3.025 ( 1.300 0.000 4.820) 4.993 3.035 ( -5.421 0.000 3.591) 6.502 3.106 ( 2.243 0.000 -1.997) 3.003 3.117 ( -7.164 0.000 -1.208) 7.265 3.214 ( -2.107 0.000 1.296) 2.474 3.278 ( -2.655 0.000 0.779) 2.767 3.288 ( -3.737 0.000 -0.662) 3.795 3.308 ( -4.237 0.000 1.540) 4.508 3.310 ( -2.459 0.000 -1.896) 3.105 3.354 ( -1.290 0.000 3.034) 3.297 3.394 ( -0.153 0.000 -1.469) 1.477 3.438 ( -1.739 0.000 -2.576) 3.108 3.491 ( -3.286 0.000 1.157) 3.483 3.510 ( 2.289 0.000 0.954) 2.480 3.537 ( 1.440 0.000 -1.306) 1.944 3.560 ( -0.095 0.000 -3.908) 3.909 3.645 ( 2.715 0.000 2.075) 3.418 3.681 ( 4.000 0.000 -1.147) 4.161 3.739 ( -2.377 0.000 4.293) 4.907 3.835 ( -2.016 0.000 -1.989) 2.832 3.930 ( 2.951 0.000 -1.110) 3.153 3.961 ( -0.991 0.000 -3.045) 3.202 4.082 ( -1.899 0.000 3.605) 4.075 4.169 ( -2.935 0.000 -4.276) 5.186 4.282 ( 3.096 0.000 3.523) 4.690 4.329 ( 4.547 0.000 -1.101) 4.678 4.752 ( -0.499 0.000 0.834) 0.972 4.792 ( -2.116 0.000 -2.675) 3.411 4.873 ( 2.859 0.000 0.874) 2.989 4.890 ( 3.046 0.000 -0.745) 3.136 4.896 ( 1.414 0.000 0.289) 1.443 4.923 ( 1.334 0.000 -2.188) 2.562 5.128 ( 0.501 0.000 1.638) 1.713 5.157 ( -2.636 0.000 1.777) 3.180 5.174 ( 0.078 0.000 -2.642) 2.643 5.196 ( -2.959 0.000 -1.789) 3.457 5.228 ( -1.859 0.000 0.953) 2.089 5.260 ( -1.816 0.000 -1.898) 2.627 5.354 ( 1.677 0.000 2.925) 3.372 5.418 ( 2.736 0.000 2.347) 3.605 5.420 ( 1.258 0.000 -3.216) 3.453 5.477 ( 3.715 0.000 -3.192) 4.898 5.509 ( -1.735 0.000 1.833) 2.524 5.524 ( 0.003 0.000 0.193) 0.193 5.532 ( 0.034 0.000 -0.435) 0.436 5.541 ( -1.413 0.000 -1.073) 1.775 12.704 ( -0.116 0.000 0.143) 0.185 12.711 ( 0.155 0.000 -0.412) 0.440 12.720 ( -0.013 0.000 0.437) 0.438 12.730 ( -0.217 0.000 -0.348) 0.410 13.013 ( -0.283 0.000 -0.476) 0.554 13.022 ( -0.357 0.000 -1.338) 1.385 13.080 ( 0.395 0.000 0.682) 0.788 13.095 ( 0.107 0.000 -0.638) 0.647 13.183 ( -2.830 0.000 1.142) 3.052 13.216 ( -3.606 0.000 -1.799) 4.030 13.376 ( -0.955 0.000 2.603) 2.773 13.402 ( -1.920 0.000 0.183) 1.928 13.600 ( 0.163 0.000 1.426) 1.435 13.632 ( -0.517 0.000 -1.514) 1.599 13.801 ( 3.191 0.000 2.788) 4.238 13.859 ( 2.281 0.000 -2.507) 3.390 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 1.746 0.000 -0.705) 1.883 0.653 ( -1.431 0.000 -3.807) 4.067 1.124 ( 9.608 0.000 12.874) 16.064 1.347 ( -10.308 0.000 0.484) 10.320 1.463 ( 7.380 0.000 8.052) 10.923 1.470 ( 7.897 0.000 -6.887) 10.478 1.485 ( 0.760 0.000 0.863) 1.150 1.497 ( 1.182 0.000 2.079) 2.391 1.585 ( -3.142 0.000 -9.265) 9.783 1.621 ( -0.787 0.000 -1.341) 1.554 1.710 ( 0.646 0.000 1.227) 1.387 1.749 ( -1.335 0.000 -1.575) 2.065 1.813 ( -3.673 0.000 2.088) 4.225 1.866 ( 14.597 0.000 7.700) 16.503 1.944 ( -8.770 0.000 -6.225) 10.754 1.957 ( 6.219 0.000 0.656) 6.253 2.020 ( -0.679 0.000 6.697) 6.732 2.102 ( -2.450 0.000 2.653) 3.611 2.176 ( 3.670 0.000 1.376) 3.920 2.219 ( 0.603 0.000 -0.696) 0.921 2.235 ( -0.541 0.000 -2.177) 2.243 2.242 ( 0.419 0.000 -0.433) 0.603 2.393 ( 3.511 0.000 1.511) 3.822 2.430 ( 1.798 0.000 -1.660) 2.447 2.502 ( 4.745 0.000 2.046) 5.167 2.536 ( 1.455 0.000 -0.223) 1.472 2.555 ( -1.911 0.000 1.336) 2.331 2.596 ( -4.335 0.000 -2.217) 4.869 2.607 ( 4.646 0.000 1.303) 4.825 2.661 ( 5.063 0.000 -3.836) 6.352 2.768 ( -8.121 0.000 1.427) 8.246 2.787 ( -4.799 0.000 -1.362) 4.989 2.862 ( 3.866 0.000 3.583) 5.271 2.916 ( 0.356 0.000 -0.042) 0.358 2.925 ( -2.331 0.000 3.538) 4.237 2.957 ( -5.202 0.000 1.327) 5.368 3.042 ( 1.377 0.000 1.078) 1.749 3.105 ( -2.833 0.000 -3.391) 4.419 3.185 ( -0.910 0.000 1.277) 1.568 3.216 ( -3.727 0.000 2.542) 4.511 3.226 ( 0.233 0.000 -2.772) 2.782 3.252 ( 0.665 0.000 1.214) 1.384 3.271 ( -0.934 0.000 -0.507) 1.063 3.290 ( -4.524 0.000 -2.985) 5.421 3.384 ( -0.025 0.000 0.022) 0.033 3.395 ( -0.877 0.000 0.221) 0.905 3.503 ( 2.320 0.000 0.459) 2.365 3.546 ( -1.402 0.000 -2.330) 2.720 3.555 ( 1.310 0.000 0.161) 1.320 3.563 ( 0.530 0.000 -0.553) 0.766 3.710 ( 0.452 0.000 0.430) 0.624 3.721 ( 3.692 0.000 2.366) 4.385 3.753 ( 1.556 0.000 -0.349) 1.595 3.761 ( -3.698 0.000 -3.157) 4.862 3.975 ( 1.483 0.000 0.589) 1.596 3.984 ( 0.840 0.000 0.224) 0.869 4.046 ( -0.433 0.000 0.971) 1.063 4.090 ( -3.817 0.000 -2.821) 4.746 4.347 ( 2.552 0.000 2.382) 3.491 4.378 ( 0.058 0.000 -0.407) 0.411 4.751 ( 0.315 0.000 0.314) 0.444 4.761 ( -0.751 0.000 -0.754) 1.064 4.920 ( 0.727 0.000 -0.200) 0.754 4.931 ( -0.270 0.000 -1.145) 1.176 4.955 ( 4.241 0.000 0.961) 4.349 4.974 ( 3.878 0.000 -0.793) 3.959 5.084 ( -3.375 0.000 1.142) 3.563 5.112 ( -4.450 0.000 -1.340) 4.647 5.130 ( 0.284 0.000 0.638) 0.699 5.152 ( -1.584 0.000 -1.339) 2.074 5.228 ( 1.041 0.000 -0.549) 1.177 5.243 ( -0.261 0.000 -1.830) 1.848 5.401 ( 2.569 0.000 2.570) 3.634 5.454 ( 0.357 0.000 -1.020) 1.080 5.462 ( -1.037 0.000 0.671) 1.235 5.469 ( 1.855 0.000 1.927) 2.675 5.500 ( -1.001 0.000 -0.255) 1.033 5.502 ( -2.065 0.000 -1.682) 2.663 5.536 ( 0.765 0.000 -0.657) 1.009 5.540 ( 0.442 0.000 -0.885) 0.989 12.699 ( -0.028 0.000 0.026) 0.039 12.704 ( -0.409 0.000 -0.368) 0.550 12.732 ( 0.603 0.000 0.058) 0.606 12.735 ( 0.322 0.000 -0.225) 0.393 13.005 ( -0.232 0.000 -0.176) 0.291 13.010 ( -0.586 0.000 -0.661) 0.884 13.090 ( 0.408 0.000 0.314) 0.515 13.095 ( -0.098 0.000 -0.202) 0.225 13.127 ( -1.519 0.000 -1.130) 1.894 13.137 ( -2.562 0.000 -2.079) 3.299 13.370 ( 0.170 0.000 2.088) 2.095 13.378 ( -0.545 0.000 1.410) 1.512 13.607 ( 0.442 0.000 0.483) 0.655 13.619 ( -0.658 0.000 -0.638) 0.916 13.862 ( 2.074 0.000 1.347) 2.473 13.885 ( 0.010 0.000 -0.720) 0.720 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.000 0.566 6.543) 6.568 0.635 ( 0.000 5.095 8.190) 9.645 0.925 ( 0.000 -2.049 0.563) 2.124 0.961 ( 0.000 12.212 -2.272) 12.422 1.192 ( 0.000 2.337 0.551) 2.401 1.331 ( 0.000 -7.877 -10.662) 13.256 1.475 ( 0.000 10.525 15.963) 19.120 1.534 ( 0.000 1.987 4.401) 4.829 1.544 ( 0.000 0.431 0.784) 0.895 1.647 ( 0.000 -8.535 2.738) 8.963 1.714 ( 0.000 -5.781 -0.295) 5.788 1.784 ( 0.000 -0.616 -4.186) 4.231 1.834 ( 0.000 -4.445 3.386) 5.587 1.853 ( 0.000 -0.236 -0.212) 0.317 1.890 ( 0.000 -2.532 -0.304) 2.550 1.948 ( 0.000 -2.362 -6.371) 6.795 2.049 ( 0.000 0.635 0.497) 0.806 2.075 ( 0.000 -3.287 -0.373) 3.308 2.104 ( 0.000 -1.422 -0.805) 1.634 2.143 ( 0.000 1.339 -4.662) 4.850 2.206 ( 0.000 4.092 2.449) 4.769 2.239 ( 0.000 6.308 -2.114) 6.653 2.271 ( 0.000 5.761 -0.107) 5.762 2.310 ( 0.000 3.178 -3.732) 4.902 2.436 ( 0.000 3.740 2.275) 4.377 2.481 ( 0.000 2.950 -1.857) 3.486 2.542 ( 0.000 -1.254 5.401) 5.545 2.645 ( 0.000 0.017 -3.272) 3.272 2.673 ( 0.000 4.472 3.472) 5.661 2.736 ( 0.000 1.039 -1.507) 1.831 2.764 ( 0.000 2.215 1.920) 2.931 2.805 ( 0.000 -0.255 -1.157) 1.185 2.892 ( 0.000 -0.595 3.076) 3.133 2.948 ( 0.000 -2.969 2.017) 3.589 2.992 ( 0.000 -1.457 2.854) 3.204 3.047 ( 0.000 -1.790 -0.068) 1.791 3.089 ( 0.000 -3.097 0.725) 3.181 3.116 ( 0.000 -8.319 -0.409) 8.329 3.183 ( 0.000 -4.507 2.323) 5.070 3.199 ( 0.000 -0.443 -1.302) 1.375 3.318 ( 0.000 -1.168 0.983) 1.527 3.340 ( 0.000 -2.144 5.695) 6.085 3.373 ( 0.000 -1.493 -2.854) 3.221 3.401 ( 0.000 -2.254 -1.031) 2.478 3.446 ( 0.000 -0.683 0.306) 0.748 3.453 ( 0.000 -3.802 -0.932) 3.914 3.493 ( 0.000 5.674 -2.044) 6.031 3.505 ( 0.000 3.822 -1.513) 4.110 3.552 ( 0.000 1.894 0.781) 2.049 3.580 ( 0.000 1.188 -1.293) 1.756 3.606 ( 0.000 0.177 1.039) 1.054 3.647 ( 0.000 -1.502 -2.302) 2.748 3.770 ( 0.000 -0.769 5.610) 5.663 3.861 ( 0.000 -0.449 -0.860) 0.970 3.899 ( 0.000 1.802 -0.455) 1.859 3.909 ( 0.000 -2.884 -1.403) 3.208 4.190 ( 0.000 -0.647 -1.214) 1.376 4.203 ( 0.000 2.115 -3.373) 3.981 4.240 ( 0.000 1.823 1.898) 2.631 4.255 ( 0.000 1.007 1.014) 1.429 4.748 ( 0.000 -1.003 0.033) 1.004 4.786 ( 0.000 -2.422 -2.383) 3.398 4.845 ( 0.000 -0.568 0.102) 0.577 4.860 ( 0.000 -0.110 -1.971) 1.974 4.912 ( 0.000 2.761 -0.229) 2.771 4.913 ( 0.000 3.119 -0.539) 3.165 5.098 ( 0.000 -1.856 1.596) 2.448 5.140 ( 0.000 -2.805 -2.213) 3.573 5.197 ( 0.000 0.768 1.640) 1.811 5.231 ( 0.000 -0.399 -1.210) 1.274 5.273 ( 0.000 -0.076 -0.006) 0.076 5.286 ( 0.000 -0.677 -1.015) 1.220 5.332 ( 0.000 -0.204 1.394) 1.409 5.357 ( 0.000 -1.192 -0.532) 1.305 5.417 ( 0.000 1.434 -0.126) 1.440 5.421 ( 0.000 0.951 -0.904) 1.312 5.490 ( 0.000 -1.738 -0.326) 1.768 5.498 ( 0.000 -1.269 -1.063) 1.655 5.577 ( 0.000 2.400 1.350) 2.754 5.599 ( 0.000 2.269 -0.663) 2.364 12.699 ( 0.000 -0.362 -0.023) 0.363 12.701 ( 0.000 -0.216 -0.127) 0.251 12.724 ( 0.000 -0.354 0.483) 0.598 12.731 ( 0.000 -0.363 -0.154) 0.394 13.024 ( 0.000 0.968 -0.604) 1.141 13.032 ( 0.000 1.047 -1.109) 1.525 13.100 ( 0.000 1.617 0.186) 1.628 13.114 ( 0.000 1.627 -0.813) 1.819 13.215 ( 0.000 0.107 1.836) 1.839 13.249 ( 0.000 -0.645 -1.203) 1.365 13.410 ( 0.000 0.822 1.684) 1.874 13.431 ( 0.000 -0.609 -0.201) 0.642 13.590 ( 0.000 -0.612 1.685) 1.793 13.629 ( 0.000 -1.002 -1.829) 2.085 13.760 ( 0.000 0.486 2.593) 2.638 13.813 ( 0.000 -0.593 -2.173) 2.252 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 2.945 7.628 5.146) 9.661 0.739 ( 3.905 4.522 -1.669) 6.204 1.005 ( 5.613 7.713 6.388) 11.481 1.061 ( 11.007 -5.324 3.194) 12.637 1.270 ( 6.468 -1.308 -0.455) 6.615 1.397 ( 5.368 -7.468 -9.786) 13.429 1.474 ( -1.005 -0.862 2.816) 3.112 1.516 ( 0.390 3.797 0.201) 3.822 1.608 ( -5.433 -2.287 0.234) 5.899 1.643 ( 2.430 0.643 0.552) 2.573 1.678 ( 4.604 2.508 9.250) 10.633 1.780 ( -2.174 0.816 4.241) 4.835 1.806 ( -3.037 -1.965 -1.726) 4.008 1.845 ( 0.530 -2.025 3.444) 4.030 1.901 ( -1.148 -4.243 -2.973) 5.307 1.918 ( 0.533 1.576 -2.995) 3.426 2.069 ( -0.124 -2.257 0.299) 2.280 2.097 ( -0.818 -1.895 -2.177) 3.000 2.119 ( 2.112 0.625 -0.437) 2.246 2.170 ( 4.535 -1.287 -1.990) 5.117 2.208 ( 2.232 3.038 1.419) 4.028 2.218 ( 0.935 2.361 -0.191) 2.546 2.357 ( 2.823 2.600 -0.193) 3.843 2.385 ( 3.172 0.914 -2.695) 4.262 2.436 ( 2.352 3.999 0.522) 4.668 2.465 ( 0.206 4.440 -1.457) 4.677 2.532 ( -0.513 -1.458 3.965) 4.256 2.620 ( -2.095 -0.360 -3.039) 3.709 2.678 ( 0.383 4.476 3.450) 5.664 2.737 ( -0.176 3.892 -1.239) 4.088 2.782 ( 1.914 -0.494 3.603) 4.110 2.838 ( 1.742 -1.818 -1.112) 2.752 2.858 ( -3.341 -1.116 1.303) 3.756 2.895 ( -3.709 -1.681 1.328) 4.283 2.962 ( -2.634 -2.837 2.300) 4.503 3.040 ( -2.945 -3.721 -2.073) 5.179 3.070 ( -0.047 0.196 2.981) 2.987 3.115 ( -1.620 -4.796 2.879) 5.823 3.132 ( -1.069 -3.373 -2.529) 4.349 3.189 ( -1.503 -2.097 -1.463) 2.966 3.294 ( -2.312 0.770 1.737) 2.992 3.337 ( -1.570 0.396 5.479) 5.713 3.342 ( -1.351 0.936 -1.402) 2.160 3.407 ( 0.979 -2.278 -0.905) 2.639 3.424 ( -1.229 0.997 0.796) 1.772 3.432 ( -4.991 -0.909 -0.363) 5.086 3.465 ( -1.467 2.860 -1.697) 3.635 3.486 ( 0.690 -0.785 -2.159) 2.399 3.564 ( 1.592 2.652 0.010) 3.093 3.582 ( 0.913 3.107 -1.655) 3.636 3.649 ( 2.436 -0.670 0.723) 2.627 3.667 ( 3.289 -0.735 -0.619) 3.426 3.766 ( -1.105 1.479 2.759) 3.320 3.830 ( -2.052 -0.441 -0.585) 2.179 3.919 ( 0.770 -0.254 -1.347) 1.572 3.930 ( 1.081 -2.024 -1.899) 2.979 4.155 ( -2.814 4.704 0.498) 5.504 4.176 ( -1.907 0.554 -1.594) 2.547 4.258 ( 2.272 -2.170 3.044) 4.375 4.307 ( 2.476 -1.930 -1.527) 3.491 4.744 ( -0.269 -0.602 0.156) 0.678 4.775 ( -1.130 -1.397 -2.418) 3.012 4.847 ( 0.956 -1.341 0.759) 1.813 4.873 ( 1.377 -1.548 -1.818) 2.756 4.939 ( 2.042 3.109 -0.111) 3.722 4.945 ( 2.124 2.327 -0.599) 3.207 5.100 ( -0.166 -2.185 1.329) 2.563 5.133 ( -1.110 -3.064 -1.588) 3.626 5.178 ( -1.333 1.073 1.438) 2.235 5.202 ( -1.439 0.066 -0.373) 1.488 5.245 ( -1.669 1.288 -0.802) 2.255 5.259 ( -1.692 0.075 -1.487) 2.254 5.350 ( 1.382 -0.538 1.363) 2.014 5.375 ( 1.177 -2.271 -0.590) 2.625 5.438 ( 1.106 0.206 0.080) 1.128 5.458 ( 1.155 -0.071 -1.245) 1.700 5.491 ( 0.924 -1.287 0.347) 1.623 5.510 ( 1.241 -0.486 -1.198) 1.792 5.571 ( -0.469 2.794 1.270) 3.105 5.594 ( -0.640 2.767 -0.716) 2.929 12.702 ( 0.048 -0.192 0.072) 0.210 12.707 ( 0.339 -0.307 -0.347) 0.575 12.718 ( -0.092 -0.150 0.326) 0.370 12.725 ( -0.376 -0.359 -0.231) 0.569 13.021 ( -0.297 0.906 -0.544) 1.097 13.028 ( -0.359 0.935 -1.145) 1.521 13.097 ( -0.240 0.926 0.628) 1.144 13.117 ( 0.295 1.667 -1.049) 1.991 13.185 ( -2.702 0.436 1.142) 2.965 13.215 ( -3.005 0.075 -1.604) 3.407 13.365 ( -2.486 -1.026 1.638) 3.149 13.377 ( -2.985 -2.094 0.529) 3.685 13.618 ( 1.640 1.599 1.559) 2.771 13.652 ( 1.048 1.587 -1.566) 2.464 13.790 ( 2.430 -0.934 2.741) 3.781 13.843 ( 1.778 -1.565 -2.093) 3.161 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 2.166 10.352 -0.830) 10.609 0.759 ( -0.580 10.268 -3.653) 10.914 1.165 ( 8.489 3.704 9.307) 13.130 1.302 ( 5.613 -6.305 1.772) 8.626 1.367 ( 0.373 -3.759 1.061) 3.924 1.428 ( -1.122 -3.376 -0.860) 3.660 1.459 ( -1.643 -0.774 2.306) 2.935 1.521 ( 1.689 -8.576 -3.211) 9.312 1.568 ( 2.476 -1.118 0.039) 2.717 1.642 ( -2.853 4.891 -2.103) 6.040 1.709 ( 1.355 -1.366 0.641) 2.028 1.732 ( -0.584 0.706 0.677) 1.140 1.775 ( -4.185 0.085 -1.822) 4.565 1.827 ( -3.546 -4.525 -3.295) 6.626 1.955 ( 7.694 3.351 4.882) 9.709 1.978 ( 4.677 1.067 3.174) 5.752 2.026 ( -1.943 -1.746 1.297) 2.916 2.097 ( -0.723 -2.228 -2.482) 3.413 2.192 ( 4.100 2.136 0.927) 4.715 2.210 ( 0.236 -2.855 -1.244) 3.123 2.261 ( 0.381 3.285 1.812) 3.771 2.283 ( 0.731 3.747 0.454) 3.844 2.390 ( 2.554 -0.157 1.711) 3.078 2.425 ( 3.392 -0.340 -0.751) 3.490 2.462 ( -1.993 -2.801 0.994) 3.579 2.498 ( -0.616 0.988 -1.086) 1.592 2.566 ( 2.041 -0.179 1.137) 2.343 2.599 ( 2.449 0.540 -1.624) 2.987 2.675 ( -0.998 2.468 3.450) 4.358 2.746 ( -2.874 2.061 -2.017) 4.072 2.762 ( -2.020 2.645 1.099) 3.505 2.782 ( -2.266 0.703 -1.933) 3.060 2.828 ( 2.391 -3.220 4.101) 5.736 2.895 ( 1.818 -0.743 1.343) 2.379 2.901 ( -3.854 -2.976 2.031) 5.275 2.948 ( -2.406 0.968 0.127) 2.597 3.084 ( 0.918 1.883 0.427) 2.138 3.093 ( -0.224 -1.480 -0.472) 1.570 3.123 ( -0.686 -4.193 -0.509) 4.279 3.145 ( -2.061 -2.139 -2.862) 4.125 3.246 ( -1.230 2.520 2.933) 4.058 3.273 ( -3.001 2.614 1.656) 4.311 3.323 ( -0.769 1.959 -0.469) 2.156 3.333 ( -2.442 2.908 -0.768) 3.874 3.411 ( 0.193 0.468 2.391) 2.444 3.424 ( -0.648 1.427 0.513) 1.649 3.474 ( 2.188 -1.774 -2.236) 3.597 3.499 ( 0.024 -2.666 -3.133) 4.114 3.599 ( 1.106 3.435 -0.701) 3.676 3.602 ( 0.777 3.410 -0.749) 3.577 3.711 ( 0.654 0.875 0.769) 1.336 3.723 ( 2.314 0.040 -0.109) 2.317 3.762 ( 0.584 0.898 0.343) 1.125 3.785 ( -0.460 1.289 -2.054) 2.468 3.911 ( -0.906 -4.644 -0.817) 4.801 3.928 ( -1.485 -4.010 -1.494) 4.530 4.113 ( -0.413 4.179 1.647) 4.511 4.133 ( -1.838 3.142 -0.326) 3.655 4.308 ( 2.044 -3.632 1.948) 4.600 4.334 ( -0.095 -4.167 -0.216) 4.174 4.742 ( 0.169 -0.341 0.039) 0.383 4.752 ( -0.764 -0.365 -1.002) 1.311 4.876 ( 1.208 -3.301 0.010) 3.515 4.891 ( -0.070 -3.352 -1.459) 3.656 4.993 ( 2.697 2.455 0.356) 3.664 5.001 ( 2.744 2.163 -0.316) 3.508 5.081 ( -1.615 -0.624 0.337) 1.764 5.090 ( -2.070 -1.481 -0.563) 2.607 5.153 ( -0.555 1.781 0.726) 2.002 5.172 ( -1.905 1.504 -1.082) 2.658 5.226 ( 0.407 -0.148 -0.309) 0.532 5.238 ( -0.477 -0.482 -1.380) 1.537 5.385 ( 1.560 -1.397 0.498) 2.152 5.398 ( 0.594 -2.611 -0.749) 2.780 5.446 ( -0.237 -1.333 0.205) 1.369 5.451 ( -0.752 -1.218 -0.062) 1.433 5.527 ( 1.792 1.594 0.681) 2.493 5.543 ( 1.323 0.757 -0.552) 1.621 5.558 ( -0.840 2.497 0.709) 2.728 5.571 ( -1.350 3.062 -0.463) 3.378 12.700 ( 0.037 0.100 0.058) 0.121 12.705 ( -0.352 0.119 -0.347) 0.508 12.725 ( 0.365 -0.634 -0.075) 0.736 12.726 ( 0.229 -0.790 -0.209) 0.848 13.013 ( -0.233 0.926 -0.475) 1.066 13.017 ( -0.524 0.909 -0.909) 1.389 13.094 ( 0.157 -0.401 0.454) 0.626 13.118 ( -1.879 -1.138 -1.385) 2.597 13.130 ( 0.041 3.184 -0.004) 3.184 13.152 ( -1.977 2.208 -1.717) 3.426 13.334 ( -0.543 -3.185 1.461) 3.546 13.337 ( -0.862 -3.394 1.139) 3.682 13.648 ( 1.036 3.529 0.850) 3.775 13.661 ( -0.149 3.641 -0.372) 3.663 13.841 ( 1.859 -2.105 1.413) 3.144 13.863 ( -0.090 -2.219 -0.552) 2.288 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 6.995 2.020) 7.281 0.757 ( 0.000 5.513 2.262) 5.959 0.950 ( 0.000 4.703 3.080) 5.622 1.103 ( 0.000 -7.216 3.688) 8.104 1.165 ( 0.000 1.621 -13.097) 13.196 1.206 ( 0.000 -0.903 -4.934) 5.016 1.451 ( 0.000 -5.016 0.827) 5.083 1.474 ( 0.000 -7.503 -0.277) 7.508 1.608 ( 0.000 4.216 4.300) 6.022 1.638 ( 0.000 3.853 5.983) 7.116 1.748 ( 0.000 -0.565 1.619) 1.715 1.757 ( 0.000 -1.211 1.773) 2.147 1.788 ( 0.000 6.388 1.174) 6.495 1.829 ( 0.000 -0.964 -1.273) 1.597 1.842 ( 0.000 -1.763 0.003) 1.763 1.910 ( 0.000 -4.210 -4.746) 6.344 2.022 ( 0.000 -0.663 0.821) 1.055 2.041 ( 0.000 0.126 -1.764) 1.768 2.102 ( 0.000 -0.541 0.638) 0.836 2.108 ( 0.000 -3.391 1.612) 3.754 2.304 ( 0.000 5.365 3.210) 6.252 2.356 ( 0.000 1.296 -0.787) 1.516 2.383 ( 0.000 4.615 -1.649) 4.900 2.383 ( 0.000 4.534 -0.972) 4.637 2.489 ( 0.000 1.914 1.139) 2.227 2.515 ( 0.000 1.181 1.597) 1.986 2.534 ( 0.000 1.086 -0.474) 1.185 2.613 ( 0.000 -3.634 -3.858) 5.300 2.743 ( 0.000 1.732 3.462) 3.871 2.745 ( 0.000 0.363 2.987) 3.009 2.817 ( 0.000 1.465 -0.272) 1.490 2.818 ( 0.000 2.073 4.021) 4.524 2.860 ( 0.000 -2.489 -2.317) 3.400 2.867 ( 0.000 -3.887 4.801) 6.177 2.947 ( 0.000 -1.780 -4.251) 4.609 2.980 ( 0.000 -4.940 -4.207) 6.488 3.052 ( 0.000 0.880 3.021) 3.146 3.059 ( 0.000 2.564 1.191) 2.827 3.114 ( 0.000 -3.373 3.941) 5.188 3.153 ( 0.000 -4.474 -0.645) 4.521 3.305 ( 0.000 0.053 0.656) 0.658 3.306 ( 0.000 -0.357 1.016) 1.077 3.374 ( 0.000 0.347 0.297) 0.457 3.378 ( 0.000 -0.559 1.487) 1.588 3.403 ( 0.000 -0.639 -0.151) 0.656 3.416 ( 0.000 -1.762 0.896) 1.977 3.544 ( 0.000 1.562 -2.078) 2.599 3.564 ( 0.000 0.693 -2.200) 2.306 3.578 ( 0.000 0.595 0.258) 0.648 3.596 ( 0.000 -0.716 -1.853) 1.986 3.610 ( 0.000 0.339 1.619) 1.654 3.629 ( 0.000 0.492 -0.379) 0.621 3.763 ( 0.000 0.857 1.331) 1.583 3.801 ( 0.000 -2.950 -1.705) 3.408 3.935 ( 0.000 1.403 0.247) 1.424 3.936 ( 0.000 1.531 0.030) 1.532 4.187 ( 0.000 0.194 -0.127) 0.232 4.195 ( 0.000 -0.748 0.486) 0.892 4.267 ( 0.000 0.425 0.642) 0.770 4.273 ( 0.000 0.242 -1.193) 1.218 4.740 ( 0.000 0.215 -2.028) 2.039 4.753 ( 0.000 -1.147 -2.718) 2.950 4.843 ( 0.000 0.276 0.037) 0.278 4.852 ( 0.000 -0.570 -0.991) 1.143 4.974 ( 0.000 3.487 0.148) 3.490 4.981 ( 0.000 3.644 -0.648) 3.701 5.052 ( 0.000 -2.720 1.028) 2.907 5.072 ( 0.000 -3.967 -0.812) 4.049 5.208 ( 0.000 0.414 0.738) 0.846 5.217 ( 0.000 -0.697 -0.080) 0.702 5.279 ( 0.000 0.339 -0.827) 0.894 5.281 ( 0.000 0.053 -0.858) 0.860 5.330 ( 0.000 0.076 -0.487) 0.492 5.338 ( 0.000 -0.784 -1.119) 1.366 5.434 ( 0.000 0.495 0.985) 1.102 5.440 ( 0.000 0.333 1.456) 1.494 5.470 ( 0.000 -0.009 -1.660) 1.660 5.482 ( 0.000 -0.742 -1.835) 1.979 5.612 ( 0.000 1.294 1.205) 1.768 5.623 ( 0.000 0.243 0.271) 0.364 12.695 ( 0.000 -0.055 -0.009) 0.056 12.697 ( 0.000 -0.185 -0.134) 0.229 12.720 ( 0.000 -0.010 0.319) 0.319 12.724 ( 0.000 -0.383 -0.013) 0.384 13.049 ( 0.000 1.382 -0.134) 1.389 13.057 ( 0.000 0.940 -0.560) 1.094 13.116 ( 0.000 0.400 -0.782) 0.879 13.129 ( 0.000 -0.379 -1.539) 1.585 13.226 ( 0.000 0.866 1.154) 1.443 13.237 ( 0.000 -0.430 -0.025) 0.431 13.418 ( 0.000 0.065 1.092) 1.094 13.421 ( 0.000 -0.372 0.884) 0.959 13.587 ( 0.000 0.398 0.688) 0.795 13.605 ( 0.000 -1.366 -0.810) 1.588 13.776 ( 0.000 1.112 0.933) 1.452 13.797 ( 0.000 -1.047 -0.915) 1.390 ======================= Grid point 61 (26/27) ======================= q-point: ( 0.20 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 5.526 6.377 2.553) 8.816 0.841 ( 8.574 4.508 0.506) 9.700 1.015 ( 5.347 2.929 2.972) 6.783 1.150 ( 0.950 -0.898 -6.111) 6.249 1.185 ( 5.981 -2.399 1.461) 6.608 1.270 ( 3.890 -3.815 -7.232) 9.055 1.476 ( 1.188 -1.978 2.926) 3.726 1.515 ( -4.414 -1.065 1.659) 4.835 1.536 ( 3.887 -2.825 1.085) 4.926 1.586 ( -4.368 -1.419 -1.383) 4.796 1.764 ( 0.566 2.211 5.363) 5.828 1.778 ( -1.338 0.006 3.584) 3.825 1.823 ( 1.947 2.273 -0.952) 3.140 1.841 ( 0.562 0.129 -1.360) 1.477 1.881 ( 4.321 2.010 -0.860) 4.843 1.937 ( 2.473 -1.750 -4.334) 5.288 2.007 ( -1.575 -2.717 -0.142) 3.144 2.019 ( -2.194 -2.200 -0.998) 3.263 2.153 ( 5.487 2.217 3.618) 6.936 2.187 ( 5.988 -0.366 2.488) 6.495 2.274 ( -1.069 5.109 1.087) 5.332 2.288 ( -2.533 4.952 -0.610) 5.596 2.366 ( -2.326 -2.940 0.190) 3.754 2.373 ( -1.645 -2.998 -1.212) 3.628 2.496 ( 0.754 2.781 1.282) 3.153 2.525 ( 0.749 -0.013 4.022) 4.092 2.550 ( 1.514 3.897 -3.583) 5.506 2.605 ( -0.445 -1.626 -2.953) 3.400 2.734 ( -1.662 1.205 3.708) 4.238 2.753 ( -1.638 -1.825 4.269) 4.923 2.780 ( 0.163 1.428 0.677) 1.589 2.811 ( -2.251 -2.303 0.367) 3.242 2.826 ( -1.691 0.260 1.290) 2.143 2.857 ( -1.223 -2.747 -1.277) 3.267 2.968 ( 0.666 1.397 -1.252) 1.991 2.993 ( 0.626 -2.083 -2.921) 3.642 3.042 ( 1.143 1.776 1.828) 2.793 3.076 ( 0.484 1.184 -0.616) 1.420 3.092 ( -0.844 -1.719 4.257) 4.668 3.152 ( -0.629 -3.965 -0.018) 4.014 3.301 ( -0.326 0.027 2.004) 2.030 3.315 ( 0.961 -1.799 1.548) 2.561 3.364 ( -0.239 1.140 0.323) 1.209 3.373 ( -2.228 0.835 3.418) 4.164 3.390 ( 1.013 -1.398 -1.191) 2.098 3.410 ( -1.652 -2.317 -0.197) 2.852 3.516 ( -2.835 2.201 -1.608) 3.933 3.525 ( -1.299 1.574 -2.498) 3.225 3.610 ( 2.295 0.853 -0.703) 2.547 3.615 ( 2.090 -0.162 -1.446) 2.547 3.646 ( 2.296 1.589 0.171) 2.797 3.671 ( 3.682 0.158 -2.460) 4.431 3.778 ( 0.473 1.239 2.045) 2.438 3.819 ( 0.467 -1.604 -1.497) 2.244 3.902 ( -2.191 -0.015 0.652) 2.286 3.918 ( -2.360 -0.632 -0.672) 2.534 4.186 ( -0.113 0.655 0.903) 1.121 4.203 ( 0.082 -0.591 -0.318) 0.676 4.235 ( -1.488 1.186 1.385) 2.353 4.269 ( -0.756 -1.997 -1.232) 2.465 4.739 ( 0.149 0.190 -1.221) 1.245 4.751 ( 0.027 -1.007 -2.120) 2.347 4.835 ( -0.590 0.089 -0.213) 0.634 4.847 ( -0.454 -1.092 -1.432) 1.857 4.996 ( 1.616 2.998 0.219) 3.413 5.003 ( 1.655 3.408 -0.424) 3.812 5.053 ( 0.268 -2.727 0.725) 2.835 5.070 ( -0.086 -3.467 -0.786) 3.556 5.191 ( -0.987 0.502 0.880) 1.414 5.200 ( -1.072 -0.339 0.253) 1.152 5.261 ( -1.397 0.504 -0.910) 1.742 5.265 ( -1.489 0.191 -1.013) 1.811 5.342 ( 1.075 -0.065 -0.479) 1.179 5.347 ( 0.874 -0.688 -0.860) 1.406 5.439 ( -0.320 0.126 0.287) 0.448 5.453 ( -1.068 -1.175 -0.827) 1.790 5.485 ( 3.040 1.040 0.654) 3.279 5.503 ( 2.253 -0.547 -0.801) 2.453 5.613 ( -0.144 1.486 1.139) 1.878 5.624 ( -0.179 0.410 0.187) 0.484 12.700 ( 0.258 -0.006 0.003) 0.258 12.702 ( 0.394 -0.231 -0.143) 0.479 12.717 ( -0.199 -0.002 0.052) 0.205 12.719 ( -0.368 -0.260 -0.123) 0.467 13.044 ( -0.374 1.296 -0.286) 1.379 13.052 ( -0.415 0.935 -0.759) 1.274 13.103 ( -1.157 0.239 -0.471) 1.272 13.122 ( -0.845 -1.141 -1.925) 2.392 13.208 ( -1.325 1.600 1.183) 2.391 13.221 ( -1.029 0.255 -0.008) 1.060 13.343 ( -4.741 -0.991 0.516) 4.871 13.344 ( -4.423 -1.019 0.459) 4.562 13.650 ( 3.760 1.587 1.278) 4.277 13.669 ( 3.909 -0.145 -0.434) 3.936 13.782 ( 0.456 0.546 1.361) 1.536 13.808 ( 0.630 -1.881 -0.901) 2.178 ======================= Grid point 62 (27/27) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 5.027 11.519 0.560) 12.580 0.992 ( 2.620 12.855 -3.110) 13.482 1.155 ( 7.837 -6.984 4.039) 11.247 1.236 ( 6.930 0.765 0.309) 6.979 1.280 ( 0.344 -9.742 -1.777) 9.909 1.326 ( 0.820 -3.471 -3.181) 4.779 1.385 ( -5.633 -2.660 0.066) 6.230 1.414 ( -6.928 -3.851 -2.005) 8.176 1.578 ( 4.443 4.124 5.366) 8.095 1.654 ( 4.819 -2.948 0.909) 5.721 1.700 ( -4.547 1.621 3.820) 6.156 1.752 ( -2.619 -2.961 1.608) 4.268 1.827 ( 0.809 7.006 -3.004) 7.665 1.857 ( -0.416 5.166 -2.615) 5.805 1.948 ( -0.402 -4.086 0.731) 4.170 1.958 ( -1.688 -2.157 0.086) 2.740 2.023 ( 4.963 0.041 -1.912) 5.319 2.032 ( 5.252 -3.050 -3.155) 6.844 2.154 ( -4.845 -0.932 0.539) 4.963 2.183 ( -5.365 -2.693 -1.822) 6.273 2.344 ( 5.312 3.750 3.279) 7.282 2.355 ( 4.806 3.770 1.996) 6.426 2.381 ( 4.374 -0.873 1.668) 4.762 2.405 ( 4.737 -1.475 -0.375) 4.976 2.475 ( -2.266 3.063 2.801) 4.729 2.533 ( -2.931 1.071 -0.072) 3.121 2.545 ( -1.711 -1.705 1.088) 2.649 2.580 ( -3.243 -2.628 -0.240) 4.181 2.691 ( 0.898 1.370 2.393) 2.900 2.728 ( 0.506 -1.697 0.684) 1.898 2.765 ( -2.024 -0.463 1.798) 2.747 2.794 ( -1.745 -1.619 0.416) 2.416 2.829 ( 3.657 1.470 0.446) 3.967 2.848 ( 2.687 -1.388 -0.691) 3.103 2.930 ( -3.737 2.237 1.412) 4.579 2.952 ( -4.275 -0.479 0.135) 4.304 3.086 ( 1.443 1.444 1.059) 2.300 3.090 ( 1.319 0.761 -0.032) 1.523 3.110 ( 0.940 0.589 -0.347) 1.162 3.129 ( -1.150 -1.104 0.060) 1.595 3.294 ( 0.267 2.315 2.885) 3.709 3.321 ( -1.517 1.679 3.752) 4.382 3.343 ( 0.402 -0.997 0.489) 1.181 3.364 ( -1.574 -1.608 0.367) 2.281 3.382 ( 1.850 0.820 -0.357) 2.055 3.428 ( 1.594 -1.758 -2.914) 3.758 3.445 ( -2.496 1.862 -0.024) 3.114 3.486 ( -2.286 -1.070 -2.681) 3.682 3.671 ( 2.981 3.648 -1.537) 4.955 3.675 ( 2.749 4.217 -1.945) 5.396 3.723 ( 4.307 -0.869 0.041) 4.394 3.750 ( 1.754 1.579 -1.819) 2.980 3.771 ( 0.584 -0.545 0.155) 0.814 3.785 ( -2.513 0.696 -0.084) 2.609 3.834 ( -4.811 -2.945 -0.855) 5.706 3.847 ( -3.343 -4.398 -1.783) 5.805 4.177 ( -0.138 2.800 1.583) 3.219 4.188 ( -0.866 2.839 0.782) 3.069 4.236 ( 0.800 -3.479 1.312) 3.803 4.252 ( -0.687 -3.926 0.075) 3.986 4.752 ( 0.936 1.299 -0.480) 1.671 4.760 ( 0.537 0.953 -1.421) 1.793 4.817 ( -0.727 -2.388 -0.395) 2.527 4.827 ( -1.256 -2.933 -1.500) 3.526 5.032 ( 1.469 1.693 0.238) 2.254 5.039 ( 1.247 1.630 -0.342) 2.081 5.061 ( 0.202 -1.360 -0.025) 1.375 5.065 ( -0.460 -1.166 -0.414) 1.320 5.184 ( 0.450 1.207 0.729) 1.480 5.192 ( 0.290 0.403 -0.022) 0.497 5.225 ( -1.604 0.069 -0.193) 1.617 5.229 ( -1.429 -0.379 -0.489) 1.557 5.372 ( 1.440 0.089 -0.889) 1.695 5.373 ( 1.308 -0.148 -0.979) 1.641 5.418 ( -1.194 -1.310 -0.572) 1.862 5.422 ( -1.504 -1.550 -0.912) 2.344 5.552 ( 2.716 1.169 1.118) 3.161 5.560 ( 2.548 0.426 0.360) 2.609 5.598 ( -1.358 1.425 1.123) 2.266 5.606 ( -1.488 0.640 0.378) 1.663 12.703 ( 0.162 0.265 0.022) 0.311 12.708 ( -0.084 0.101 -0.346) 0.370 12.713 ( -0.017 -0.522 -0.091) 0.530 12.714 ( -0.058 -0.422 -0.296) 0.519 13.038 ( -0.032 1.494 -0.672) 1.638 13.043 ( -0.326 1.539 -1.197) 1.976 13.075 ( -0.846 -1.135 -0.381) 1.466 13.088 ( -1.781 -1.856 -1.546) 3.002 13.194 ( 0.234 3.289 0.506) 3.335 13.205 ( -0.527 2.728 -0.389) 2.805 13.271 ( -1.553 -3.001 0.786) 3.469 13.276 ( -1.798 -2.917 0.408) 3.451 13.716 ( 2.126 3.371 1.150) 4.148 13.730 ( 1.190 3.099 -0.169) 3.324 13.792 ( 0.628 -2.495 1.425) 2.941 13.810 ( -0.583 -3.102 -0.160) 3.160 =================== 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 3/12000 10.0 18.101 16.988 11.426 0.000 0.000 -0.000 3/12000 20.0 5.453 4.105 2.657 0.000 0.000 -0.000 3/12000 30.0 2.778 2.146 1.313 0.000 0.000 -0.000 3/12000 40.0 1.802 1.435 0.853 0.000 0.000 -0.000 3/12000 50.0 1.325 1.080 0.632 0.000 0.000 -0.000 3/12000 60.0 1.048 0.868 0.503 0.000 0.000 -0.000 3/12000 70.0 0.868 0.728 0.420 0.000 0.000 -0.000 3/12000 80.0 0.743 0.629 0.361 0.000 0.000 -0.000 3/12000 90.0 0.651 0.554 0.317 0.000 0.000 -0.000 3/12000 100.0 0.580 0.496 0.283 0.000 0.000 -0.000 3/12000 110.0 0.523 0.450 0.257 0.000 0.000 -0.000 3/12000 120.0 0.478 0.412 0.235 0.000 0.000 -0.000 3/12000 130.0 0.440 0.381 0.217 0.000 0.000 0.000 3/12000 140.0 0.408 0.355 0.201 0.000 0.000 0.000 3/12000 150.0 0.381 0.332 0.188 0.000 0.000 0.000 3/12000 160.0 0.358 0.312 0.177 0.000 0.000 0.000 3/12000 170.0 0.338 0.295 0.167 0.000 0.000 0.000 3/12000 180.0 0.320 0.280 0.158 0.000 0.000 0.000 3/12000 190.0 0.303 0.266 0.151 0.000 0.000 0.000 3/12000 200.0 0.289 0.254 0.144 0.000 0.000 0.000 3/12000 210.0 0.276 0.243 0.137 0.000 0.000 0.000 3/12000 220.0 0.264 0.233 0.132 0.000 0.000 0.000 3/12000 230.0 0.254 0.224 0.126 0.000 0.000 0.000 3/12000 240.0 0.244 0.215 0.122 0.000 0.000 0.000 3/12000 250.0 0.235 0.207 0.117 0.000 0.000 0.000 3/12000 260.0 0.227 0.200 0.113 0.000 0.000 0.000 3/12000 270.0 0.219 0.194 0.109 0.000 0.000 0.000 3/12000 280.0 0.212 0.187 0.106 0.000 0.000 0.000 3/12000 290.0 0.205 0.182 0.103 0.000 0.000 0.000 3/12000 300.0 0.199 0.176 0.100 0.000 0.000 0.000 3/12000 310.0 0.193 0.171 0.097 0.000 0.000 0.000 3/12000 320.0 0.187 0.166 0.094 0.000 0.000 0.000 3/12000 330.0 0.182 0.162 0.091 0.000 0.000 0.000 3/12000 340.0 0.177 0.158 0.089 0.000 0.000 0.000 3/12000 350.0 0.173 0.154 0.087 0.000 0.000 0.000 3/12000 360.0 0.168 0.150 0.085 0.000 0.000 0.000 3/12000 370.0 0.164 0.146 0.083 0.000 0.000 0.000 3/12000 380.0 0.160 0.143 0.081 0.000 0.000 0.000 3/12000 390.0 0.156 0.139 0.079 0.000 0.000 0.000 3/12000 400.0 0.153 0.136 0.077 0.000 0.000 0.000 3/12000 410.0 0.150 0.133 0.075 0.000 0.000 0.000 3/12000 420.0 0.146 0.130 0.074 0.000 0.000 0.000 3/12000 430.0 0.143 0.128 0.072 0.000 0.000 0.000 3/12000 440.0 0.140 0.125 0.071 0.000 0.000 0.000 3/12000 450.0 0.137 0.123 0.069 0.000 0.000 0.000 3/12000 460.0 0.135 0.120 0.068 0.000 0.000 0.000 3/12000 470.0 0.132 0.118 0.067 0.000 0.000 0.000 3/12000 480.0 0.129 0.116 0.065 0.000 0.000 0.000 3/12000 490.0 0.127 0.114 0.064 0.000 0.000 0.000 3/12000 500.0 0.125 0.112 0.063 0.000 0.000 0.000 3/12000 510.0 0.123 0.110 0.062 0.000 0.000 0.000 3/12000 520.0 0.120 0.108 0.061 0.000 0.000 0.000 3/12000 530.0 0.118 0.106 0.060 0.000 0.000 0.000 3/12000 540.0 0.116 0.104 0.059 0.000 0.000 0.000 3/12000 550.0 0.114 0.102 0.058 0.000 0.000 0.000 3/12000 560.0 0.112 0.101 0.057 0.000 0.000 0.000 3/12000 570.0 0.111 0.099 0.056 0.000 0.000 0.000 3/12000 580.0 0.109 0.098 0.055 0.000 0.000 0.000 3/12000 590.0 0.107 0.096 0.054 0.000 0.000 0.000 3/12000 600.0 0.106 0.095 0.054 0.000 0.000 0.000 3/12000 610.0 0.104 0.093 0.053 0.000 0.000 0.000 3/12000 620.0 0.102 0.092 0.052 0.000 0.000 0.000 3/12000 630.0 0.101 0.091 0.051 0.000 0.000 0.000 3/12000 640.0 0.099 0.089 0.051 0.000 0.000 0.000 3/12000 650.0 0.098 0.088 0.050 0.000 0.000 0.000 3/12000 660.0 0.097 0.087 0.049 0.000 0.000 0.000 3/12000 670.0 0.095 0.086 0.049 0.000 0.000 0.000 3/12000 680.0 0.094 0.084 0.048 0.000 0.000 0.000 3/12000 690.0 0.093 0.083 0.047 0.000 0.000 0.000 3/12000 700.0 0.092 0.082 0.047 0.000 0.000 0.000 3/12000 710.0 0.090 0.081 0.046 0.000 0.000 0.000 3/12000 720.0 0.089 0.080 0.046 0.000 0.000 0.000 3/12000 730.0 0.088 0.079 0.045 0.000 0.000 0.000 3/12000 740.0 0.087 0.078 0.044 0.000 0.000 0.000 3/12000 750.0 0.086 0.077 0.044 0.000 0.000 0.000 3/12000 760.0 0.085 0.076 0.043 0.000 0.000 0.000 3/12000 770.0 0.084 0.075 0.043 0.000 0.000 0.000 3/12000 780.0 0.083 0.075 0.042 0.000 0.000 0.000 3/12000 790.0 0.082 0.074 0.042 0.000 0.000 0.000 3/12000 800.0 0.081 0.073 0.041 0.000 0.000 0.000 3/12000 810.0 0.080 0.072 0.041 0.000 0.000 0.000 3/12000 820.0 0.079 0.071 0.041 0.000 0.000 0.000 3/12000 830.0 0.078 0.070 0.040 0.000 0.000 0.000 3/12000 840.0 0.077 0.070 0.040 0.000 0.000 0.000 3/12000 850.0 0.077 0.069 0.039 0.000 0.000 0.000 3/12000 860.0 0.076 0.068 0.039 0.000 0.000 0.000 3/12000 870.0 0.075 0.067 0.038 0.000 0.000 0.000 3/12000 880.0 0.074 0.067 0.038 0.000 0.000 0.000 3/12000 890.0 0.073 0.066 0.038 0.000 0.000 0.000 3/12000 900.0 0.073 0.065 0.037 0.000 0.000 0.000 3/12000 910.0 0.072 0.065 0.037 0.000 0.000 0.000 3/12000 920.0 0.071 0.064 0.037 0.000 0.000 0.000 3/12000 930.0 0.070 0.063 0.036 0.000 0.000 0.000 3/12000 940.0 0.070 0.063 0.036 0.000 0.000 0.000 3/12000 950.0 0.069 0.062 0.035 0.000 0.000 0.000 3/12000 960.0 0.068 0.062 0.035 0.000 0.000 0.000 3/12000 970.0 0.068 0.061 0.035 0.000 0.000 0.000 3/12000 980.0 0.067 0.060 0.034 0.000 0.000 0.000 3/12000 990.0 0.066 0.060 0.034 0.000 0.000 0.000 3/12000 1000.0 0.066 0.059 0.034 0.000 0.000 0.000 3/12000 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:31:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|