----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:27:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.130230667610391 0.000000000000000 0.000000000000000 b -4.565115333805196 7.907011700562354 0.000000000000000 c 0.000000000000000 0.000000000000000 7.806982820000000 Atomic positions (fractional): *1 O 0.77134551002130 0.00000000000000 0.50000000000000 15.999 2 O 0.22865448997870 0.22865448997870 0.50000000000000 15.999 3 O 0.00000000000000 0.77134551002130 0.50000000000000 15.999 *4 O 0.30397156646087 0.48495153738650 0.72669484628489 15.999 5 O 0.18097997092563 0.69602843353913 0.72669484628489 15.999 6 O 0.51504846261350 0.81902002907437 0.72669484628489 15.999 7 O 0.81902002907437 0.51504846261350 0.27330515371511 15.999 8 O 0.51504846261350 0.81902002907437 0.27330515371511 15.999 9 O 0.30397156646087 0.48495153738650 0.27330515371511 15.999 10 O 0.18097997092563 0.69602843353913 0.27330515371511 15.999 11 O 0.48495153738650 0.30397156646087 0.72669484628489 15.999 12 O 0.69602843353913 0.18097997092563 0.72669484628489 15.999 13 O 0.69602843353913 0.18097997092563 0.27330515371511 15.999 14 O 0.48495153738650 0.30397156646087 0.27330515371511 15.999 15 O 0.81902002907437 0.51504846261350 0.72669484628489 15.999 *16 O 0.00000000000000 0.17516538575216 0.23265926997672 15.999 *17 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 18 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 *19 O 0.00000000000000 0.72725512756464 0.00000000000000 15.999 20 O 0.27274487243536 0.27274487243536 0.00000000000000 15.999 21 O 0.72725512756464 0.00000000000000 0.00000000000000 15.999 22 O 0.00000000000000 0.17516538575216 0.76734073002328 15.999 23 O 0.82483461424784 0.82483461424784 0.23265926997672 15.999 24 O 0.17516538575216 0.00000000000000 0.23265926997672 15.999 25 O 0.17516538575216 0.00000000000000 0.76734073002328 15.999 26 O 0.82483461424784 0.82483461424784 0.76734073002328 15.999 *27 Si 0.66666666666667 0.33333333333333 0.78892200580378 28.085 28 Si 0.66666666666667 0.33333333333333 0.21107799419622 28.085 29 Si 0.33333333333333 0.66666666666667 0.21107799419622 28.085 30 Si 0.33333333333333 0.66666666666667 0.78892200580378 28.085 *31 K 0.59924785912764 0.59924785912764 0.50000000000000 39.098 32 K 0.40075214087236 0.00000000000000 0.50000000000000 39.098 *33 K 0.00000000000000 0.39320945146292 0.00000000000000 39.098 34 K 0.60679054853708 0.60679054853708 0.00000000000000 39.098 35 K 0.00000000000000 0.40075214087236 0.50000000000000 39.098 36 K 0.39320945146292 0.00000000000000 0.00000000000000 39.098 *37 Ta 0.00000000000000 0.76271303696690 0.74976777108020 180.948 38 Ta 0.76271303696690 0.00000000000000 0.25023222891980 180.948 39 Ta 0.76271303696690 0.00000000000000 0.74976777108020 180.948 40 Ta 0.23728696303310 0.23728696303310 0.74976777108020 180.948 41 Ta 0.00000000000000 0.76271303696690 0.25023222891980 180.948 42 Ta 0.23728696303310 0.23728696303310 0.25023222891980 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.130230667610391 0.000000000000000 0.000000000000000 b -4.565115333805196 7.907011700562354 0.000000000000000 c 0.000000000000000 0.000000000000000 7.806982820000000 Atomic positions (fractional): *1 O 0.77134551002130 0.00000000000000 0.50000000000000 15.999 > 1 2 O 0.22865448997870 0.22865448997870 0.50000000000000 15.999 > 2 3 O 0.00000000000000 0.77134551002130 0.50000000000000 15.999 > 3 *4 O 0.30397156646087 0.48495153738650 0.72669484628489 15.999 > 4 5 O 0.18097997092563 0.69602843353913 0.72669484628489 15.999 > 5 6 O 0.51504846261350 0.81902002907437 0.72669484628489 15.999 > 6 7 O 0.81902002907437 0.51504846261350 0.27330515371511 15.999 > 7 8 O 0.51504846261350 0.81902002907437 0.27330515371511 15.999 > 8 9 O 0.30397156646087 0.48495153738650 0.27330515371511 15.999 > 9 10 O 0.18097997092563 0.69602843353913 0.27330515371511 15.999 > 10 11 O 0.48495153738650 0.30397156646087 0.72669484628489 15.999 > 11 12 O 0.69602843353913 0.18097997092563 0.72669484628489 15.999 > 12 13 O 0.69602843353913 0.18097997092563 0.27330515371511 15.999 > 13 14 O 0.48495153738650 0.30397156646087 0.27330515371511 15.999 > 14 15 O 0.81902002907437 0.51504846261350 0.72669484628489 15.999 > 15 *16 O 0.00000000000000 0.17516538575216 0.23265926997672 15.999 > 16 *17 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 17 18 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 18 *19 O 0.00000000000000 0.72725512756464 0.00000000000000 15.999 > 19 20 O 0.27274487243536 0.27274487243536 0.00000000000000 15.999 > 20 21 O 0.72725512756464 0.00000000000000 0.00000000000000 15.999 > 21 22 O 0.00000000000000 0.17516538575216 0.76734073002328 15.999 > 22 23 O 0.82483461424784 0.82483461424784 0.23265926997672 15.999 > 23 24 O 0.17516538575216 0.00000000000000 0.23265926997672 15.999 > 24 25 O 0.17516538575216 0.00000000000000 0.76734073002328 15.999 > 25 26 O 0.82483461424784 0.82483461424784 0.76734073002328 15.999 > 26 *27 Si 0.66666666666667 0.33333333333333 0.78892200580378 28.085 > 27 28 Si 0.66666666666667 0.33333333333333 0.21107799419622 28.085 > 28 29 Si 0.33333333333333 0.66666666666667 0.21107799419622 28.085 > 29 30 Si 0.33333333333333 0.66666666666667 0.78892200580378 28.085 > 30 *31 K 0.59924785912764 0.59924785912764 0.50000000000000 39.098 > 31 32 K 0.40075214087236 0.00000000000000 0.50000000000000 39.098 > 32 *33 K 0.00000000000000 0.39320945146292 0.00000000000000 39.098 > 33 34 K 0.60679054853708 0.60679054853708 0.00000000000000 39.098 > 34 35 K 0.00000000000000 0.40075214087236 0.50000000000000 39.098 > 35 36 K 0.39320945146292 0.00000000000000 0.00000000000000 39.098 > 36 *37 Ta 0.00000000000000 0.76271303696690 0.74976777108020 180.948 > 37 38 Ta 0.76271303696690 0.00000000000000 0.25023222891980 180.948 > 38 39 Ta 0.76271303696690 0.00000000000000 0.74976777108020 180.948 > 39 40 Ta 0.23728696303310 0.23728696303310 0.74976777108020 180.948 > 40 41 Ta 0.00000000000000 0.76271303696690 0.25023222891980 180.948 > 41 42 Ta 0.23728696303310 0.23728696303310 0.25023222891980 180.948 > 42 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.130230667610391 0.000000000000000 0.000000000000000 b -4.565115333805196 7.907011700562354 0.000000000000000 c 0.000000000000000 0.000000000000000 15.613965640000000 Atomic positions (fractional): *1 O 0.77134551002130 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.77134551002130 0.00000000000000 0.75000000000000 15.999 > 1 3 O 0.22865448997870 0.22865448997870 0.25000000000000 15.999 > 2 4 O 0.22865448997870 0.22865448997870 0.75000000000000 15.999 > 2 5 O 0.00000000000000 0.77134551002130 0.25000000000000 15.999 > 3 6 O 0.00000000000000 0.77134551002130 0.75000000000000 15.999 > 3 *7 O 0.30397156646087 0.48495153738650 0.36334742314244 15.999 > 4 8 O 0.30397156646087 0.48495153738650 0.86334742314244 15.999 > 4 9 O 0.18097997092563 0.69602843353913 0.36334742314244 15.999 > 5 10 O 0.18097997092563 0.69602843353913 0.86334742314244 15.999 > 5 11 O 0.51504846261350 0.81902002907437 0.36334742314244 15.999 > 6 12 O 0.51504846261350 0.81902002907437 0.86334742314244 15.999 > 6 13 O 0.81902002907437 0.51504846261350 0.13665257685756 15.999 > 7 14 O 0.81902002907437 0.51504846261350 0.63665257685756 15.999 > 7 15 O 0.51504846261350 0.81902002907437 0.13665257685756 15.999 > 8 16 O 0.51504846261350 0.81902002907437 0.63665257685756 15.999 > 8 17 O 0.30397156646087 0.48495153738650 0.13665257685756 15.999 > 9 18 O 0.30397156646087 0.48495153738650 0.63665257685756 15.999 > 9 19 O 0.18097997092563 0.69602843353913 0.13665257685756 15.999 > 10 20 O 0.18097997092563 0.69602843353913 0.63665257685756 15.999 > 10 21 O 0.48495153738650 0.30397156646087 0.36334742314244 15.999 > 11 22 O 0.48495153738650 0.30397156646087 0.86334742314244 15.999 > 11 23 O 0.69602843353913 0.18097997092563 0.36334742314244 15.999 > 12 24 O 0.69602843353913 0.18097997092563 0.86334742314244 15.999 > 12 25 O 0.69602843353913 0.18097997092563 0.13665257685756 15.999 > 13 26 O 0.69602843353913 0.18097997092563 0.63665257685756 15.999 > 13 27 O 0.48495153738650 0.30397156646087 0.13665257685756 15.999 > 14 28 O 0.48495153738650 0.30397156646087 0.63665257685756 15.999 > 14 29 O 0.81902002907437 0.51504846261350 0.36334742314244 15.999 > 15 30 O 0.81902002907437 0.51504846261350 0.86334742314244 15.999 > 15 *31 O 0.00000000000000 0.17516538575216 0.11632963498836 15.999 > 16 32 O 0.00000000000000 0.17516538575216 0.61632963498836 15.999 > 16 *33 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 17 34 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 17 35 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 18 36 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 18 *37 O 0.00000000000000 0.72725512756464 0.00000000000000 15.999 > 19 38 O 0.00000000000000 0.72725512756464 0.50000000000000 15.999 > 19 39 O 0.27274487243536 0.27274487243536 0.00000000000000 15.999 > 20 40 O 0.27274487243536 0.27274487243536 0.50000000000000 15.999 > 20 41 O 0.72725512756464 0.00000000000000 0.00000000000000 15.999 > 21 42 O 0.72725512756464 0.00000000000000 0.50000000000000 15.999 > 21 43 O 0.00000000000000 0.17516538575216 0.38367036501164 15.999 > 22 44 O 0.00000000000000 0.17516538575216 0.88367036501164 15.999 > 22 45 O 0.82483461424784 0.82483461424784 0.11632963498836 15.999 > 23 46 O 0.82483461424784 0.82483461424784 0.61632963498836 15.999 > 23 47 O 0.17516538575216 0.00000000000000 0.11632963498836 15.999 > 24 48 O 0.17516538575216 0.00000000000000 0.61632963498836 15.999 > 24 49 O 0.17516538575216 0.00000000000000 0.38367036501164 15.999 > 25 50 O 0.17516538575216 0.00000000000000 0.88367036501164 15.999 > 25 51 O 0.82483461424784 0.82483461424784 0.38367036501164 15.999 > 26 52 O 0.82483461424784 0.82483461424784 0.88367036501164 15.999 > 26 *53 Si 0.66666666666667 0.33333333333333 0.39446100290189 28.085 > 27 54 Si 0.66666666666667 0.33333333333333 0.89446100290189 28.085 > 27 55 Si 0.66666666666667 0.33333333333333 0.10553899709811 28.085 > 28 56 Si 0.66666666666667 0.33333333333333 0.60553899709811 28.085 > 28 57 Si 0.33333333333333 0.66666666666667 0.10553899709811 28.085 > 29 58 Si 0.33333333333333 0.66666666666667 0.60553899709811 28.085 > 29 59 Si 0.33333333333333 0.66666666666667 0.39446100290189 28.085 > 30 60 Si 0.33333333333333 0.66666666666667 0.89446100290189 28.085 > 30 *61 K 0.59924785912764 0.59924785912764 0.25000000000000 39.098 > 31 62 K 0.59924785912764 0.59924785912764 0.75000000000000 39.098 > 31 63 K 0.40075214087236 0.00000000000000 0.25000000000000 39.098 > 32 64 K 0.40075214087236 0.00000000000000 0.75000000000000 39.098 > 32 *65 K 0.00000000000000 0.39320945146292 0.00000000000000 39.098 > 33 66 K 0.00000000000000 0.39320945146292 0.50000000000000 39.098 > 33 67 K 0.60679054853708 0.60679054853708 0.00000000000000 39.098 > 34 68 K 0.60679054853708 0.60679054853708 0.50000000000000 39.098 > 34 69 K 0.00000000000000 0.40075214087236 0.25000000000000 39.098 > 35 70 K 0.00000000000000 0.40075214087236 0.75000000000000 39.098 > 35 71 K 0.39320945146292 0.00000000000000 0.00000000000000 39.098 > 36 72 K 0.39320945146292 0.00000000000000 0.50000000000000 39.098 > 36 *73 Ta 0.00000000000000 0.76271303696690 0.37488388554010 180.948 > 37 74 Ta 0.00000000000000 0.76271303696690 0.87488388554010 180.948 > 37 75 Ta 0.76271303696690 0.00000000000000 0.12511611445990 180.948 > 38 76 Ta 0.76271303696690 0.00000000000000 0.62511611445990 180.948 > 38 77 Ta 0.76271303696690 0.00000000000000 0.37488388554010 180.948 > 39 78 Ta 0.76271303696690 0.00000000000000 0.87488388554010 180.948 > 39 79 Ta 0.23728696303310 0.23728696303310 0.37488388554010 180.948 > 40 80 Ta 0.23728696303310 0.23728696303310 0.87488388554010 180.948 > 40 81 Ta 0.00000000000000 0.76271303696690 0.12511611445990 180.948 > 41 82 Ta 0.00000000000000 0.76271303696690 0.62511611445990 180.948 > 41 83 Ta 0.23728696303310 0.23728696303310 0.12511611445990 180.948 > 42 84 Ta 0.23728696303310 0.23728696303310 0.62511611445990 180.948 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8980107 -0.0000000 0.0000000 0.0000000 3.8980107 0.0000000 0.0000000 0.0000000 4.4824793 -------------------------- Born effective charges -------------------------- 1 O -1.1946399 0.0000000 0.0000000 0.0000000 -1.1427108 -0.0000000 0.0000000 0.0000000 -7.2934623 2 O -1.1556931 -0.0224859 0.0000000 -0.0224859 -1.1816576 -0.0000000 0.0000000 0.0000000 -7.2934623 3 O -1.1556931 0.0224859 0.0000000 0.0224859 -1.1816576 -0.0000000 0.0000000 0.0000000 -7.2934623 4 O -1.6212607 0.4393822 0.0716913 0.8850561 -4.3565146 -0.1295993 0.0789413 -0.3156475 -1.4297597 5 O -4.2461998 0.6304532 -0.1480819 1.0761271 -1.7315756 0.0027132 -0.3128294 0.0894586 -1.4297597 6 O -3.0992025 -1.7383462 0.0763907 -1.2926723 -2.8785728 0.1268861 0.2338881 0.2261889 -1.4297597 7 O -1.6212607 -0.4393822 -0.0716913 -0.8850561 -4.3565146 -0.1295993 -0.0789413 -0.3156475 -1.4297597 8 O -3.0992025 -1.7383462 -0.0763907 -1.2926723 -2.8785728 -0.1268861 -0.2338881 -0.2261889 -1.4297597 9 O -1.6212607 0.4393822 -0.0716913 0.8850561 -4.3565146 0.1295993 -0.0789413 0.3156475 -1.4297597 10 O -4.2461998 0.6304532 0.1480819 1.0761271 -1.7315756 -0.0027132 0.3128294 -0.0894586 -1.4297597 11 O -4.2461998 -0.6304532 -0.1480819 -1.0761271 -1.7315756 -0.0027132 -0.3128294 -0.0894586 -1.4297597 12 O -3.0992025 1.7383462 0.0763907 1.2926723 -2.8785728 -0.1268861 0.2338881 -0.2261889 -1.4297597 13 O -3.0992025 1.7383462 -0.0763907 1.2926723 -2.8785728 0.1268861 -0.2338881 0.2261889 -1.4297597 14 O -4.2461998 -0.6304532 0.1480819 -1.0761271 -1.7315756 0.0027132 0.3128294 0.0894586 -1.4297597 15 O -1.6212607 -0.4393822 0.0716913 -0.8850561 -4.3565146 0.1295993 0.0789413 0.3156475 -1.4297597 16 O -4.0591834 -1.5110403 -0.0225266 -1.5110403 -2.3143843 0.0390171 -0.0665294 0.1152322 -1.4143888 17 O -1.5770977 -0.1357341 0.0000000 0.1357341 -1.5770977 -0.0000000 0.0000000 0.0000000 -3.2129756 18 O -1.5770977 0.1357341 0.0000000 -0.1357341 -1.5770977 -0.0000000 0.0000000 0.0000000 -3.2129756 19 O -1.2388026 0.1000771 0.0000000 0.1000771 -1.3543617 -0.0000000 0.0000000 0.0000000 -6.6304624 20 O -1.2388026 -0.1000771 0.0000000 -0.1000771 -1.3543617 -0.0000000 0.0000000 0.0000000 -6.6304624 21 O -1.4121413 0.0000000 0.0000000 0.0000000 -1.1810230 -0.0000000 0.0000000 0.0000000 -6.6304624 22 O -4.0591834 -1.5110403 0.0225266 -1.5110403 -2.3143843 -0.0390171 0.0665294 -0.1152322 -1.4143888 23 O -4.0591834 1.5110403 -0.0225266 1.5110403 -2.3143843 -0.0390171 -0.0665294 -0.1152322 -1.4143888 24 O -1.4419847 0.0000000 0.0450531 0.0000000 -4.9315829 -0.0000000 0.1330587 0.0000000 -1.4143888 25 O -1.4419847 0.0000000 -0.0450531 0.0000000 -4.9315829 -0.0000000 -0.1330587 -0.0000000 -1.4143888 26 O -4.0591834 1.5110403 0.0225266 1.5110403 -2.3143843 0.0390171 0.0665294 0.1152322 -1.4143888 27 Si 4.3662196 -0.4727072 0.0000000 0.4727072 4.3662196 -0.0000000 0.0000000 0.0000000 3.0520473 28 Si 4.3662196 -0.4727072 0.0000000 0.4727072 4.3662196 -0.0000000 0.0000000 0.0000000 3.0520473 29 Si 4.3662196 0.4727072 0.0000000 -0.4727072 4.3662196 -0.0000000 0.0000000 0.0000000 3.0520473 30 Si 4.3662196 0.4727072 0.0000000 -0.4727072 4.3662196 -0.0000000 0.0000000 0.0000000 3.0520473 31 K 1.1460621 0.2127471 0.0000000 0.2127471 1.3917213 -0.0000000 0.0000000 0.0000000 1.2214986 32 K 1.5145509 -0.0000000 0.0000000 0.0000000 1.0232325 -0.0000000 0.0000000 0.0000000 1.2214986 33 K 1.2055453 -0.2157795 0.0000000 -0.2157795 1.4547060 -0.0000000 0.0000000 0.0000000 1.0894433 34 K 1.2055453 0.2157795 0.0000000 0.2157795 1.4547060 -0.0000000 0.0000000 0.0000000 1.0894433 35 K 1.1460621 -0.2127471 0.0000000 -0.2127471 1.3917213 -0.0000000 0.0000000 0.0000000 1.2214986 36 K 1.5792863 -0.0000000 0.0000000 0.0000000 1.0809649 -0.0000000 0.0000000 0.0000000 1.0894433 37 Ta 6.4118984 -0.5207706 -0.2441038 -0.5207706 7.0132324 0.4228002 0.4176516 -0.7233937 9.1166933 38 Ta 7.3138994 -0.0000000 -0.4882076 0.0000000 6.1112313 -0.0000000 0.8353031 0.0000000 9.1166933 39 Ta 7.3138994 -0.0000000 0.4882076 0.0000000 6.1112313 -0.0000000 -0.8353031 -0.0000000 9.1166933 40 Ta 6.4118984 0.5207706 -0.2441038 0.5207706 7.0132324 -0.4228002 0.4176516 0.7233937 9.1166933 41 Ta 6.4118984 -0.5207706 0.2441038 -0.5207706 7.0132324 -0.4228002 -0.4176516 0.7233937 9.1166933 42 Ta 6.4118984 0.5207706 0.2441038 0.5207706 7.0132324 0.4228002 -0.4176516 -0.7233937 9.1166933 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 16002/16002 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1436 Number of blocks in projector: 740 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 682 Use submatrix version of eigh solver. (1) Block: 500 / 682 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 682 / 682 (1) 170 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 210 Use standard eigh solver. Tree of FC basis block matrices: - (1436, 1399), data: False |-- (210, 201), data: True |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), data: True |-- (250, 242), data: True |-- (682, 662), data: False |-- (682, 12), data: (682, 32) @ (32, 12) |-- (182, 170), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 1.369 Solver_block: 200 / 480 - Time: 1.369 Solver_block: 300 / 480 - Time: 1.372 Solver_block: 400 / 480 - Time: 1.366 Solver_block: 480 / 480 - Time: 1.128 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.693 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 252/252 Permutation basis: 16002/16002 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1436 Number of blocks in projector: 740 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 682 Use submatrix version of eigh solver. (1) Block: 500 / 682 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 682 / 682 (1) 170 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 242 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 536 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 210 Use standard eigh solver. Tree of FC basis block matrices: - (1436, 1399), data: False |-- (210, 201), data: True |-- (544, 536), data: False |-- (544, 536), data: False |-- (544, 8), data: (544, 16) @ (16, 8) |-- (294, 286), data: True |-- (250, 242), data: True |-- (682, 662), data: False |-- (682, 12), data: (682, 32) @ (32, 12) |-- (182, 170), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:27:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:27:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.130230667610391 0.000000000000000 0.000000000000000 b -4.565115333805196 7.907011700562354 0.000000000000000 c 0.000000000000000 0.000000000000000 7.806982820000000 Atomic positions (fractional): 1 O 0.77134551002130 0.00000000000000 0.50000000000000 15.999 2 O 0.22865448997870 0.22865448997870 0.50000000000000 15.999 3 O 0.00000000000000 0.77134551002130 0.50000000000000 15.999 4 O 0.30397156646087 0.48495153738650 0.72669484628489 15.999 5 O 0.18097997092563 0.69602843353913 0.72669484628489 15.999 6 O 0.51504846261350 0.81902002907437 0.72669484628489 15.999 7 O 0.81902002907437 0.51504846261350 0.27330515371511 15.999 8 O 0.51504846261350 0.81902002907437 0.27330515371511 15.999 9 O 0.30397156646087 0.48495153738650 0.27330515371511 15.999 10 O 0.18097997092563 0.69602843353913 0.27330515371511 15.999 11 O 0.48495153738650 0.30397156646087 0.72669484628489 15.999 12 O 0.69602843353913 0.18097997092563 0.72669484628489 15.999 13 O 0.69602843353913 0.18097997092563 0.27330515371511 15.999 14 O 0.48495153738650 0.30397156646087 0.27330515371511 15.999 15 O 0.81902002907437 0.51504846261350 0.72669484628489 15.999 16 O 0.00000000000000 0.17516538575216 0.23265926997672 15.999 17 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 18 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 19 O 0.00000000000000 0.72725512756464 0.00000000000000 15.999 20 O 0.27274487243536 0.27274487243536 0.00000000000000 15.999 21 O 0.72725512756464 0.00000000000000 0.00000000000000 15.999 22 O 0.00000000000000 0.17516538575216 0.76734073002328 15.999 23 O 0.82483461424784 0.82483461424784 0.23265926997672 15.999 24 O 0.17516538575216 0.00000000000000 0.23265926997672 15.999 25 O 0.17516538575216 0.00000000000000 0.76734073002328 15.999 26 O 0.82483461424784 0.82483461424784 0.76734073002328 15.999 27 Si 0.66666666666667 0.33333333333333 0.78892200580378 28.085 28 Si 0.66666666666667 0.33333333333333 0.21107799419622 28.085 29 Si 0.33333333333333 0.66666666666667 0.21107799419622 28.085 30 Si 0.33333333333333 0.66666666666667 0.78892200580378 28.085 31 K 0.59924785912764 0.59924785912764 0.50000000000000 39.098 32 K 0.40075214087236 0.00000000000000 0.50000000000000 39.098 33 K 0.00000000000000 0.39320945146292 0.00000000000000 39.098 34 K 0.60679054853708 0.60679054853708 0.00000000000000 39.098 35 K 0.00000000000000 0.40075214087236 0.50000000000000 39.098 36 K 0.39320945146292 0.00000000000000 0.00000000000000 39.098 37 Ta 0.00000000000000 0.76271303696690 0.74976777108020 180.948 38 Ta 0.76271303696690 0.00000000000000 0.25023222891980 180.948 39 Ta 0.76271303696690 0.00000000000000 0.74976777108020 180.948 40 Ta 0.23728696303310 0.23728696303310 0.74976777108020 180.948 41 Ta 0.00000000000000 0.76271303696690 0.25023222891980 180.948 42 Ta 0.23728696303310 0.23728696303310 0.25023222891980 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.130230667610391 0.000000000000000 0.000000000000000 b -4.565115333805196 7.907011700562354 0.000000000000000 c 0.000000000000000 0.000000000000000 15.613965640000000 Atomic positions (fractional): 1 O 0.77134551002130 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.77134551002130 0.00000000000000 0.75000000000000 15.999 > 1 3 O 0.22865448997870 0.22865448997870 0.25000000000000 15.999 > 3 4 O 0.22865448997870 0.22865448997870 0.75000000000000 15.999 > 3 5 O 0.00000000000000 0.77134551002130 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.77134551002130 0.75000000000000 15.999 > 5 7 O 0.30397156646087 0.48495153738650 0.36334742314244 15.999 > 7 8 O 0.30397156646087 0.48495153738650 0.86334742314244 15.999 > 7 9 O 0.18097997092563 0.69602843353913 0.36334742314244 15.999 > 9 10 O 0.18097997092563 0.69602843353913 0.86334742314244 15.999 > 9 11 O 0.51504846261350 0.81902002907437 0.36334742314244 15.999 > 11 12 O 0.51504846261350 0.81902002907437 0.86334742314244 15.999 > 11 13 O 0.81902002907437 0.51504846261350 0.13665257685756 15.999 > 13 14 O 0.81902002907437 0.51504846261350 0.63665257685756 15.999 > 13 15 O 0.51504846261350 0.81902002907437 0.13665257685756 15.999 > 15 16 O 0.51504846261350 0.81902002907437 0.63665257685756 15.999 > 15 17 O 0.30397156646087 0.48495153738650 0.13665257685756 15.999 > 17 18 O 0.30397156646087 0.48495153738650 0.63665257685756 15.999 > 17 19 O 0.18097997092563 0.69602843353913 0.13665257685756 15.999 > 19 20 O 0.18097997092563 0.69602843353913 0.63665257685756 15.999 > 19 21 O 0.48495153738650 0.30397156646087 0.36334742314244 15.999 > 21 22 O 0.48495153738650 0.30397156646087 0.86334742314244 15.999 > 21 23 O 0.69602843353913 0.18097997092563 0.36334742314244 15.999 > 23 24 O 0.69602843353913 0.18097997092563 0.86334742314244 15.999 > 23 25 O 0.69602843353913 0.18097997092563 0.13665257685756 15.999 > 25 26 O 0.69602843353913 0.18097997092563 0.63665257685756 15.999 > 25 27 O 0.48495153738650 0.30397156646087 0.13665257685756 15.999 > 27 28 O 0.48495153738650 0.30397156646087 0.63665257685756 15.999 > 27 29 O 0.81902002907437 0.51504846261350 0.36334742314244 15.999 > 29 30 O 0.81902002907437 0.51504846261350 0.86334742314244 15.999 > 29 31 O 0.00000000000000 0.17516538575216 0.11632963498836 15.999 > 31 32 O 0.00000000000000 0.17516538575216 0.61632963498836 15.999 > 31 33 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 33 34 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 33 35 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 35 36 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 35 37 O 0.00000000000000 0.72725512756464 0.00000000000000 15.999 > 37 38 O 0.00000000000000 0.72725512756464 0.50000000000000 15.999 > 37 39 O 0.27274487243536 0.27274487243536 0.00000000000000 15.999 > 39 40 O 0.27274487243536 0.27274487243536 0.50000000000000 15.999 > 39 41 O 0.72725512756464 0.00000000000000 0.00000000000000 15.999 > 41 42 O 0.72725512756464 0.00000000000000 0.50000000000000 15.999 > 41 43 O 0.00000000000000 0.17516538575216 0.38367036501164 15.999 > 43 44 O 0.00000000000000 0.17516538575216 0.88367036501164 15.999 > 43 45 O 0.82483461424784 0.82483461424784 0.11632963498836 15.999 > 45 46 O 0.82483461424784 0.82483461424784 0.61632963498836 15.999 > 45 47 O 0.17516538575216 0.00000000000000 0.11632963498836 15.999 > 47 48 O 0.17516538575216 0.00000000000000 0.61632963498836 15.999 > 47 49 O 0.17516538575216 0.00000000000000 0.38367036501164 15.999 > 49 50 O 0.17516538575216 0.00000000000000 0.88367036501164 15.999 > 49 51 O 0.82483461424784 0.82483461424784 0.38367036501164 15.999 > 51 52 O 0.82483461424784 0.82483461424784 0.88367036501164 15.999 > 51 53 Si 0.66666666666667 0.33333333333333 0.39446100290189 28.085 > 53 54 Si 0.66666666666667 0.33333333333333 0.89446100290189 28.085 > 53 55 Si 0.66666666666667 0.33333333333333 0.10553899709811 28.085 > 55 56 Si 0.66666666666667 0.33333333333333 0.60553899709811 28.085 > 55 57 Si 0.33333333333333 0.66666666666667 0.10553899709811 28.085 > 57 58 Si 0.33333333333333 0.66666666666667 0.60553899709811 28.085 > 57 59 Si 0.33333333333333 0.66666666666667 0.39446100290189 28.085 > 59 60 Si 0.33333333333333 0.66666666666667 0.89446100290189 28.085 > 59 61 K 0.59924785912764 0.59924785912764 0.25000000000000 39.098 > 61 62 K 0.59924785912764 0.59924785912764 0.75000000000000 39.098 > 61 63 K 0.40075214087236 0.00000000000000 0.25000000000000 39.098 > 63 64 K 0.40075214087236 0.00000000000000 0.75000000000000 39.098 > 63 65 K 0.00000000000000 0.39320945146292 0.00000000000000 39.098 > 65 66 K 0.00000000000000 0.39320945146292 0.50000000000000 39.098 > 65 67 K 0.60679054853708 0.60679054853708 0.00000000000000 39.098 > 67 68 K 0.60679054853708 0.60679054853708 0.50000000000000 39.098 > 67 69 K 0.00000000000000 0.40075214087236 0.25000000000000 39.098 > 69 70 K 0.00000000000000 0.40075214087236 0.75000000000000 39.098 > 69 71 K 0.39320945146292 0.00000000000000 0.00000000000000 39.098 > 71 72 K 0.39320945146292 0.00000000000000 0.50000000000000 39.098 > 71 73 Ta 0.00000000000000 0.76271303696690 0.37488388554010 180.948 > 73 74 Ta 0.00000000000000 0.76271303696690 0.87488388554010 180.948 > 73 75 Ta 0.76271303696690 0.00000000000000 0.12511611445990 180.948 > 75 76 Ta 0.76271303696690 0.00000000000000 0.62511611445990 180.948 > 75 77 Ta 0.76271303696690 0.00000000000000 0.37488388554010 180.948 > 77 78 Ta 0.76271303696690 0.00000000000000 0.87488388554010 180.948 > 77 79 Ta 0.23728696303310 0.23728696303310 0.37488388554010 180.948 > 79 80 Ta 0.23728696303310 0.23728696303310 0.87488388554010 180.948 > 79 81 Ta 0.00000000000000 0.76271303696690 0.12511611445990 180.948 > 81 82 Ta 0.00000000000000 0.76271303696690 0.62511611445990 180.948 > 81 83 Ta 0.23728696303310 0.23728696303310 0.12511611445990 180.948 > 83 84 Ta 0.23728696303310 0.23728696303310 0.62511611445990 180.948 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8980107 -0.0000000 0.0000000 0.0000000 3.8980107 0.0000000 0.0000000 0.0000000 4.4824793 -------------------------- Born effective charges -------------------------- 1 O -1.1946399 0.0000000 0.0000000 0.0000000 -1.1427108 -0.0000000 0.0000000 0.0000000 -7.2934623 2 O -1.1556931 -0.0224859 0.0000000 -0.0224859 -1.1816576 -0.0000000 0.0000000 0.0000000 -7.2934623 3 O -1.1556931 0.0224859 0.0000000 0.0224859 -1.1816576 -0.0000000 0.0000000 0.0000000 -7.2934623 4 O -1.6212607 0.4393822 0.0716913 0.8850561 -4.3565146 -0.1295993 0.0789413 -0.3156475 -1.4297597 5 O -4.2461998 0.6304532 -0.1480819 1.0761271 -1.7315756 0.0027132 -0.3128294 0.0894586 -1.4297597 6 O -3.0992025 -1.7383462 0.0763907 -1.2926723 -2.8785728 0.1268861 0.2338881 0.2261889 -1.4297597 7 O -1.6212607 -0.4393822 -0.0716913 -0.8850561 -4.3565146 -0.1295993 -0.0789413 -0.3156475 -1.4297597 8 O -3.0992025 -1.7383462 -0.0763907 -1.2926723 -2.8785728 -0.1268861 -0.2338881 -0.2261889 -1.4297597 9 O -1.6212607 0.4393822 -0.0716913 0.8850561 -4.3565146 0.1295993 -0.0789413 0.3156475 -1.4297597 10 O -4.2461998 0.6304532 0.1480819 1.0761271 -1.7315756 -0.0027132 0.3128294 -0.0894586 -1.4297597 11 O -4.2461998 -0.6304532 -0.1480819 -1.0761271 -1.7315756 -0.0027132 -0.3128294 -0.0894586 -1.4297597 12 O -3.0992025 1.7383462 0.0763907 1.2926723 -2.8785728 -0.1268861 0.2338881 -0.2261889 -1.4297597 13 O -3.0992025 1.7383462 -0.0763907 1.2926723 -2.8785728 0.1268861 -0.2338881 0.2261889 -1.4297597 14 O -4.2461998 -0.6304532 0.1480819 -1.0761271 -1.7315756 0.0027132 0.3128294 0.0894586 -1.4297597 15 O -1.6212607 -0.4393822 0.0716913 -0.8850561 -4.3565146 0.1295993 0.0789413 0.3156475 -1.4297597 16 O -4.0591834 -1.5110403 -0.0225266 -1.5110403 -2.3143843 0.0390171 -0.0665294 0.1152322 -1.4143888 17 O -1.5770977 -0.1357341 0.0000000 0.1357341 -1.5770977 -0.0000000 0.0000000 0.0000000 -3.2129756 18 O -1.5770977 0.1357341 0.0000000 -0.1357341 -1.5770977 -0.0000000 0.0000000 0.0000000 -3.2129756 19 O -1.2388026 0.1000771 0.0000000 0.1000771 -1.3543617 -0.0000000 0.0000000 0.0000000 -6.6304624 20 O -1.2388026 -0.1000771 0.0000000 -0.1000771 -1.3543617 -0.0000000 0.0000000 0.0000000 -6.6304624 21 O -1.4121413 0.0000000 0.0000000 0.0000000 -1.1810230 -0.0000000 0.0000000 0.0000000 -6.6304624 22 O -4.0591834 -1.5110403 0.0225266 -1.5110403 -2.3143843 -0.0390171 0.0665294 -0.1152322 -1.4143888 23 O -4.0591834 1.5110403 -0.0225266 1.5110403 -2.3143843 -0.0390171 -0.0665294 -0.1152322 -1.4143888 24 O -1.4419847 0.0000000 0.0450531 0.0000000 -4.9315829 -0.0000000 0.1330587 0.0000000 -1.4143888 25 O -1.4419847 0.0000000 -0.0450531 0.0000000 -4.9315829 -0.0000000 -0.1330587 -0.0000000 -1.4143888 26 O -4.0591834 1.5110403 0.0225266 1.5110403 -2.3143843 0.0390171 0.0665294 0.1152322 -1.4143888 27 Si 4.3662196 -0.4727072 0.0000000 0.4727072 4.3662196 -0.0000000 0.0000000 0.0000000 3.0520473 28 Si 4.3662196 -0.4727072 0.0000000 0.4727072 4.3662196 -0.0000000 0.0000000 0.0000000 3.0520473 29 Si 4.3662196 0.4727072 0.0000000 -0.4727072 4.3662196 -0.0000000 0.0000000 0.0000000 3.0520473 30 Si 4.3662196 0.4727072 0.0000000 -0.4727072 4.3662196 -0.0000000 0.0000000 0.0000000 3.0520473 31 K 1.1460621 0.2127471 0.0000000 0.2127471 1.3917213 -0.0000000 0.0000000 0.0000000 1.2214986 32 K 1.5145509 -0.0000000 0.0000000 0.0000000 1.0232325 -0.0000000 0.0000000 0.0000000 1.2214986 33 K 1.2055453 -0.2157795 0.0000000 -0.2157795 1.4547060 -0.0000000 0.0000000 0.0000000 1.0894433 34 K 1.2055453 0.2157795 0.0000000 0.2157795 1.4547060 -0.0000000 0.0000000 0.0000000 1.0894433 35 K 1.1460621 -0.2127471 0.0000000 -0.2127471 1.3917213 -0.0000000 0.0000000 0.0000000 1.2214986 36 K 1.5792863 -0.0000000 0.0000000 0.0000000 1.0809649 -0.0000000 0.0000000 0.0000000 1.0894433 37 Ta 6.4118984 -0.5207706 -0.2441038 -0.5207706 7.0132324 0.4228002 0.4176516 -0.7233937 9.1166933 38 Ta 7.3138994 -0.0000000 -0.4882076 0.0000000 6.1112313 -0.0000000 0.8353031 0.0000000 9.1166933 39 Ta 7.3138994 -0.0000000 0.4882076 0.0000000 6.1112313 -0.0000000 -0.8353031 -0.0000000 9.1166933 40 Ta 6.4118984 0.5207706 -0.2441038 0.5207706 7.0132324 -0.4228002 0.4176516 0.7233937 9.1166933 41 Ta 6.4118984 -0.5207706 0.2441038 -0.5207706 7.0132324 -0.4228002 -0.4176516 0.7233937 9.1166933 42 Ta 6.4118984 0.5207706 0.2441038 0.5207706 7.0132324 0.4228002 -0.4176516 -0.7233937 9.1166933 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xzx) -0.00000002 (xzx) -0.00000002 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (yx) 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 02:28:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:28:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.130230667610391 0.000000000000000 0.000000000000000 b -4.565115333805196 7.907011700562354 0.000000000000000 c 0.000000000000000 0.000000000000000 7.806982820000000 Atomic positions (fractional): 1 O 0.77134551002130 0.00000000000000 0.50000000000000 15.999 2 O 0.22865448997870 0.22865448997870 0.50000000000000 15.999 3 O 0.00000000000000 0.77134551002130 0.50000000000000 15.999 4 O 0.30397156646087 0.48495153738650 0.72669484628489 15.999 5 O 0.18097997092563 0.69602843353913 0.72669484628489 15.999 6 O 0.51504846261350 0.81902002907437 0.72669484628489 15.999 7 O 0.81902002907437 0.51504846261350 0.27330515371511 15.999 8 O 0.51504846261350 0.81902002907437 0.27330515371511 15.999 9 O 0.30397156646087 0.48495153738650 0.27330515371511 15.999 10 O 0.18097997092563 0.69602843353913 0.27330515371511 15.999 11 O 0.48495153738650 0.30397156646087 0.72669484628489 15.999 12 O 0.69602843353913 0.18097997092563 0.72669484628489 15.999 13 O 0.69602843353913 0.18097997092563 0.27330515371511 15.999 14 O 0.48495153738650 0.30397156646087 0.27330515371511 15.999 15 O 0.81902002907437 0.51504846261350 0.72669484628489 15.999 16 O 0.00000000000000 0.17516538575216 0.23265926997672 15.999 17 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 18 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 19 O 0.00000000000000 0.72725512756464 0.00000000000000 15.999 20 O 0.27274487243536 0.27274487243536 0.00000000000000 15.999 21 O 0.72725512756464 0.00000000000000 0.00000000000000 15.999 22 O 0.00000000000000 0.17516538575216 0.76734073002328 15.999 23 O 0.82483461424784 0.82483461424784 0.23265926997672 15.999 24 O 0.17516538575216 0.00000000000000 0.23265926997672 15.999 25 O 0.17516538575216 0.00000000000000 0.76734073002328 15.999 26 O 0.82483461424784 0.82483461424784 0.76734073002328 15.999 27 Si 0.66666666666667 0.33333333333333 0.78892200580378 28.085 28 Si 0.66666666666667 0.33333333333333 0.21107799419622 28.085 29 Si 0.33333333333333 0.66666666666667 0.21107799419622 28.085 30 Si 0.33333333333333 0.66666666666667 0.78892200580378 28.085 31 K 0.59924785912764 0.59924785912764 0.50000000000000 39.098 32 K 0.40075214087236 0.00000000000000 0.50000000000000 39.098 33 K 0.00000000000000 0.39320945146292 0.00000000000000 39.098 34 K 0.60679054853708 0.60679054853708 0.00000000000000 39.098 35 K 0.00000000000000 0.40075214087236 0.50000000000000 39.098 36 K 0.39320945146292 0.00000000000000 0.00000000000000 39.098 37 Ta 0.00000000000000 0.76271303696690 0.74976777108020 180.948 38 Ta 0.76271303696690 0.00000000000000 0.25023222891980 180.948 39 Ta 0.76271303696690 0.00000000000000 0.74976777108020 180.948 40 Ta 0.23728696303310 0.23728696303310 0.74976777108020 180.948 41 Ta 0.00000000000000 0.76271303696690 0.25023222891980 180.948 42 Ta 0.23728696303310 0.23728696303310 0.25023222891980 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.130230667610391 0.000000000000000 0.000000000000000 b -4.565115333805196 7.907011700562354 0.000000000000000 c 0.000000000000000 0.000000000000000 15.613965640000000 Atomic positions (fractional): 1 O 0.77134551002130 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.77134551002130 0.00000000000000 0.75000000000000 15.999 > 1 3 O 0.22865448997870 0.22865448997870 0.25000000000000 15.999 > 3 4 O 0.22865448997870 0.22865448997870 0.75000000000000 15.999 > 3 5 O 0.00000000000000 0.77134551002130 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.77134551002130 0.75000000000000 15.999 > 5 7 O 0.30397156646087 0.48495153738650 0.36334742314244 15.999 > 7 8 O 0.30397156646087 0.48495153738650 0.86334742314244 15.999 > 7 9 O 0.18097997092563 0.69602843353913 0.36334742314244 15.999 > 9 10 O 0.18097997092563 0.69602843353913 0.86334742314244 15.999 > 9 11 O 0.51504846261350 0.81902002907437 0.36334742314244 15.999 > 11 12 O 0.51504846261350 0.81902002907437 0.86334742314244 15.999 > 11 13 O 0.81902002907437 0.51504846261350 0.13665257685756 15.999 > 13 14 O 0.81902002907437 0.51504846261350 0.63665257685756 15.999 > 13 15 O 0.51504846261350 0.81902002907437 0.13665257685756 15.999 > 15 16 O 0.51504846261350 0.81902002907437 0.63665257685756 15.999 > 15 17 O 0.30397156646087 0.48495153738650 0.13665257685756 15.999 > 17 18 O 0.30397156646087 0.48495153738650 0.63665257685756 15.999 > 17 19 O 0.18097997092563 0.69602843353913 0.13665257685756 15.999 > 19 20 O 0.18097997092563 0.69602843353913 0.63665257685756 15.999 > 19 21 O 0.48495153738650 0.30397156646087 0.36334742314244 15.999 > 21 22 O 0.48495153738650 0.30397156646087 0.86334742314244 15.999 > 21 23 O 0.69602843353913 0.18097997092563 0.36334742314244 15.999 > 23 24 O 0.69602843353913 0.18097997092563 0.86334742314244 15.999 > 23 25 O 0.69602843353913 0.18097997092563 0.13665257685756 15.999 > 25 26 O 0.69602843353913 0.18097997092563 0.63665257685756 15.999 > 25 27 O 0.48495153738650 0.30397156646087 0.13665257685756 15.999 > 27 28 O 0.48495153738650 0.30397156646087 0.63665257685756 15.999 > 27 29 O 0.81902002907437 0.51504846261350 0.36334742314244 15.999 > 29 30 O 0.81902002907437 0.51504846261350 0.86334742314244 15.999 > 29 31 O 0.00000000000000 0.17516538575216 0.11632963498836 15.999 > 31 32 O 0.00000000000000 0.17516538575216 0.61632963498836 15.999 > 31 33 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 33 34 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 33 35 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 35 36 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 35 37 O 0.00000000000000 0.72725512756464 0.00000000000000 15.999 > 37 38 O 0.00000000000000 0.72725512756464 0.50000000000000 15.999 > 37 39 O 0.27274487243536 0.27274487243536 0.00000000000000 15.999 > 39 40 O 0.27274487243536 0.27274487243536 0.50000000000000 15.999 > 39 41 O 0.72725512756464 0.00000000000000 0.00000000000000 15.999 > 41 42 O 0.72725512756464 0.00000000000000 0.50000000000000 15.999 > 41 43 O 0.00000000000000 0.17516538575216 0.38367036501164 15.999 > 43 44 O 0.00000000000000 0.17516538575216 0.88367036501164 15.999 > 43 45 O 0.82483461424784 0.82483461424784 0.11632963498836 15.999 > 45 46 O 0.82483461424784 0.82483461424784 0.61632963498836 15.999 > 45 47 O 0.17516538575216 0.00000000000000 0.11632963498836 15.999 > 47 48 O 0.17516538575216 0.00000000000000 0.61632963498836 15.999 > 47 49 O 0.17516538575216 0.00000000000000 0.38367036501164 15.999 > 49 50 O 0.17516538575216 0.00000000000000 0.88367036501164 15.999 > 49 51 O 0.82483461424784 0.82483461424784 0.38367036501164 15.999 > 51 52 O 0.82483461424784 0.82483461424784 0.88367036501164 15.999 > 51 53 Si 0.66666666666667 0.33333333333333 0.39446100290189 28.085 > 53 54 Si 0.66666666666667 0.33333333333333 0.89446100290189 28.085 > 53 55 Si 0.66666666666667 0.33333333333333 0.10553899709811 28.085 > 55 56 Si 0.66666666666667 0.33333333333333 0.60553899709811 28.085 > 55 57 Si 0.33333333333333 0.66666666666667 0.10553899709811 28.085 > 57 58 Si 0.33333333333333 0.66666666666667 0.60553899709811 28.085 > 57 59 Si 0.33333333333333 0.66666666666667 0.39446100290189 28.085 > 59 60 Si 0.33333333333333 0.66666666666667 0.89446100290189 28.085 > 59 61 K 0.59924785912764 0.59924785912764 0.25000000000000 39.098 > 61 62 K 0.59924785912764 0.59924785912764 0.75000000000000 39.098 > 61 63 K 0.40075214087236 0.00000000000000 0.25000000000000 39.098 > 63 64 K 0.40075214087236 0.00000000000000 0.75000000000000 39.098 > 63 65 K 0.00000000000000 0.39320945146292 0.00000000000000 39.098 > 65 66 K 0.00000000000000 0.39320945146292 0.50000000000000 39.098 > 65 67 K 0.60679054853708 0.60679054853708 0.00000000000000 39.098 > 67 68 K 0.60679054853708 0.60679054853708 0.50000000000000 39.098 > 67 69 K 0.00000000000000 0.40075214087236 0.25000000000000 39.098 > 69 70 K 0.00000000000000 0.40075214087236 0.75000000000000 39.098 > 69 71 K 0.39320945146292 0.00000000000000 0.00000000000000 39.098 > 71 72 K 0.39320945146292 0.00000000000000 0.50000000000000 39.098 > 71 73 Ta 0.00000000000000 0.76271303696690 0.37488388554010 180.948 > 73 74 Ta 0.00000000000000 0.76271303696690 0.87488388554010 180.948 > 73 75 Ta 0.76271303696690 0.00000000000000 0.12511611445990 180.948 > 75 76 Ta 0.76271303696690 0.00000000000000 0.62511611445990 180.948 > 75 77 Ta 0.76271303696690 0.00000000000000 0.37488388554010 180.948 > 77 78 Ta 0.76271303696690 0.00000000000000 0.87488388554010 180.948 > 77 79 Ta 0.23728696303310 0.23728696303310 0.37488388554010 180.948 > 79 80 Ta 0.23728696303310 0.23728696303310 0.87488388554010 180.948 > 79 81 Ta 0.00000000000000 0.76271303696690 0.12511611445990 180.948 > 81 82 Ta 0.00000000000000 0.76271303696690 0.62511611445990 180.948 > 81 83 Ta 0.23728696303310 0.23728696303310 0.12511611445990 180.948 > 83 84 Ta 0.23728696303310 0.23728696303310 0.62511611445990 180.948 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8980107 -0.0000000 0.0000000 0.0000000 3.8980107 0.0000000 0.0000000 0.0000000 4.4824793 -------------------------- Born effective charges -------------------------- 1 O -1.1946399 0.0000000 0.0000000 0.0000000 -1.1427108 -0.0000000 0.0000000 0.0000000 -7.2934623 2 O -1.1556931 -0.0224859 0.0000000 -0.0224859 -1.1816576 -0.0000000 0.0000000 0.0000000 -7.2934623 3 O -1.1556931 0.0224859 0.0000000 0.0224859 -1.1816576 -0.0000000 0.0000000 0.0000000 -7.2934623 4 O -1.6212607 0.4393822 0.0716913 0.8850561 -4.3565146 -0.1295993 0.0789413 -0.3156475 -1.4297597 5 O -4.2461998 0.6304532 -0.1480819 1.0761271 -1.7315756 0.0027132 -0.3128294 0.0894586 -1.4297597 6 O -3.0992025 -1.7383462 0.0763907 -1.2926723 -2.8785728 0.1268861 0.2338881 0.2261889 -1.4297597 7 O -1.6212607 -0.4393822 -0.0716913 -0.8850561 -4.3565146 -0.1295993 -0.0789413 -0.3156475 -1.4297597 8 O -3.0992025 -1.7383462 -0.0763907 -1.2926723 -2.8785728 -0.1268861 -0.2338881 -0.2261889 -1.4297597 9 O -1.6212607 0.4393822 -0.0716913 0.8850561 -4.3565146 0.1295993 -0.0789413 0.3156475 -1.4297597 10 O -4.2461998 0.6304532 0.1480819 1.0761271 -1.7315756 -0.0027132 0.3128294 -0.0894586 -1.4297597 11 O -4.2461998 -0.6304532 -0.1480819 -1.0761271 -1.7315756 -0.0027132 -0.3128294 -0.0894586 -1.4297597 12 O -3.0992025 1.7383462 0.0763907 1.2926723 -2.8785728 -0.1268861 0.2338881 -0.2261889 -1.4297597 13 O -3.0992025 1.7383462 -0.0763907 1.2926723 -2.8785728 0.1268861 -0.2338881 0.2261889 -1.4297597 14 O -4.2461998 -0.6304532 0.1480819 -1.0761271 -1.7315756 0.0027132 0.3128294 0.0894586 -1.4297597 15 O -1.6212607 -0.4393822 0.0716913 -0.8850561 -4.3565146 0.1295993 0.0789413 0.3156475 -1.4297597 16 O -4.0591834 -1.5110403 -0.0225266 -1.5110403 -2.3143843 0.0390171 -0.0665294 0.1152322 -1.4143888 17 O -1.5770977 -0.1357341 0.0000000 0.1357341 -1.5770977 -0.0000000 0.0000000 0.0000000 -3.2129756 18 O -1.5770977 0.1357341 0.0000000 -0.1357341 -1.5770977 -0.0000000 0.0000000 0.0000000 -3.2129756 19 O -1.2388026 0.1000771 0.0000000 0.1000771 -1.3543617 -0.0000000 0.0000000 0.0000000 -6.6304624 20 O -1.2388026 -0.1000771 0.0000000 -0.1000771 -1.3543617 -0.0000000 0.0000000 0.0000000 -6.6304624 21 O -1.4121413 0.0000000 0.0000000 0.0000000 -1.1810230 -0.0000000 0.0000000 0.0000000 -6.6304624 22 O -4.0591834 -1.5110403 0.0225266 -1.5110403 -2.3143843 -0.0390171 0.0665294 -0.1152322 -1.4143888 23 O -4.0591834 1.5110403 -0.0225266 1.5110403 -2.3143843 -0.0390171 -0.0665294 -0.1152322 -1.4143888 24 O -1.4419847 0.0000000 0.0450531 0.0000000 -4.9315829 -0.0000000 0.1330587 0.0000000 -1.4143888 25 O -1.4419847 0.0000000 -0.0450531 0.0000000 -4.9315829 -0.0000000 -0.1330587 -0.0000000 -1.4143888 26 O -4.0591834 1.5110403 0.0225266 1.5110403 -2.3143843 0.0390171 0.0665294 0.1152322 -1.4143888 27 Si 4.3662196 -0.4727072 0.0000000 0.4727072 4.3662196 -0.0000000 0.0000000 0.0000000 3.0520473 28 Si 4.3662196 -0.4727072 0.0000000 0.4727072 4.3662196 -0.0000000 0.0000000 0.0000000 3.0520473 29 Si 4.3662196 0.4727072 0.0000000 -0.4727072 4.3662196 -0.0000000 0.0000000 0.0000000 3.0520473 30 Si 4.3662196 0.4727072 0.0000000 -0.4727072 4.3662196 -0.0000000 0.0000000 0.0000000 3.0520473 31 K 1.1460621 0.2127471 0.0000000 0.2127471 1.3917213 -0.0000000 0.0000000 0.0000000 1.2214986 32 K 1.5145509 -0.0000000 0.0000000 0.0000000 1.0232325 -0.0000000 0.0000000 0.0000000 1.2214986 33 K 1.2055453 -0.2157795 0.0000000 -0.2157795 1.4547060 -0.0000000 0.0000000 0.0000000 1.0894433 34 K 1.2055453 0.2157795 0.0000000 0.2157795 1.4547060 -0.0000000 0.0000000 0.0000000 1.0894433 35 K 1.1460621 -0.2127471 0.0000000 -0.2127471 1.3917213 -0.0000000 0.0000000 0.0000000 1.2214986 36 K 1.5792863 -0.0000000 0.0000000 0.0000000 1.0809649 -0.0000000 0.0000000 0.0000000 1.0894433 37 Ta 6.4118984 -0.5207706 -0.2441038 -0.5207706 7.0132324 0.4228002 0.4176516 -0.7233937 9.1166933 38 Ta 7.3138994 -0.0000000 -0.4882076 0.0000000 6.1112313 -0.0000000 0.8353031 0.0000000 9.1166933 39 Ta 7.3138994 -0.0000000 0.4882076 0.0000000 6.1112313 -0.0000000 -0.8353031 -0.0000000 9.1166933 40 Ta 6.4118984 0.5207706 -0.2441038 0.5207706 7.0132324 -0.4228002 0.4176516 0.7233937 9.1166933 41 Ta 6.4118984 -0.5207706 0.2441038 -0.5207706 7.0132324 -0.4228002 -0.4176516 0.7233937 9.1166933 42 Ta 6.4118984 0.5207706 0.2441038 0.5207706 7.0132324 0.4228002 -0.4176516 -0.7233937 9.1166933 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xzx) -0.00000002 (xzx) -0.00000002 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 6 6 6 ] 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: 0.50, Number of G-points: 277, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.252 ( -0.000 0.000 0.000) 0.000 1.252 ( -0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.096 ( -0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 -0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 -0.000 0.000) 0.000 2.714 ( -0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 -0.000 0.000) 0.000 2.992 ( -0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.009 ( -0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.226 ( -0.000 0.000 0.000) 0.000 3.304 ( -0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 -0.000 0.000) 0.000 3.734 ( 0.000 -0.000 0.000) 0.000 3.734 ( 0.000 -0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 -0.000 0.000) 0.000 3.862 ( -0.000 -0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 4.329 ( 0.000 0.000 0.000) 0.000 4.354 ( 0.000 0.000 0.000) 0.000 4.354 ( 0.000 0.000 0.000) 0.000 4.513 ( 0.000 -0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 5.082 ( -0.000 0.000 0.000) 0.000 5.082 ( -0.000 0.000 0.000) 0.000 5.362 ( 0.000 -0.000 0.000) 0.000 5.362 ( -0.000 0.000 0.000) 0.000 5.572 ( 0.000 -0.000 0.000) 0.000 5.776 ( -0.000 0.000 0.000) 0.000 5.926 ( 0.000 0.000 0.000) 0.000 5.926 ( -0.000 0.000 0.000) 0.000 6.290 ( 0.000 0.000 0.000) 0.000 6.516 ( -0.000 0.000 0.000) 0.000 6.516 ( -0.000 0.000 0.000) 0.000 6.571 ( 0.000 -0.000 0.000) 0.000 6.571 ( -0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 7.091 ( 0.000 0.000 0.000) 0.000 7.225 ( 0.000 0.000 0.000) 0.000 7.225 ( -0.000 0.000 0.000) 0.000 7.227 ( 0.000 0.000 0.000) 0.000 7.366 ( 0.000 0.000 0.000) 0.000 7.803 ( 0.000 0.000 0.000) 0.000 7.844 ( -0.000 0.000 0.000) 0.000 7.844 ( 0.000 0.000 0.000) 0.000 7.911 ( -0.000 0.000 0.000) 0.000 7.911 ( -0.000 0.000 0.000) 0.000 8.169 ( 0.000 -0.000 0.000) 0.000 8.169 ( -0.000 0.000 0.000) 0.000 8.193 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 -0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 8.729 ( -0.000 0.000 0.000) 0.000 8.729 ( 0.000 0.000 0.000) 0.000 9.127 ( -0.000 -0.000 0.000) 0.000 9.127 ( -0.000 -0.000 0.000) 0.000 9.127 ( -0.000 0.000 0.000) 0.000 9.127 ( -0.000 0.000 0.000) 0.000 10.508 ( 0.000 0.000 0.000) 0.000 10.508 ( 0.000 0.000 0.000) 0.000 10.565 ( 0.000 0.000 0.000) 0.000 10.998 ( 0.000 0.000 0.000) 0.000 11.028 ( 0.000 0.000 0.000) 0.000 11.028 ( -0.000 0.000 0.000) 0.000 11.310 ( 0.000 0.000 0.000) 0.000 11.361 ( 0.000 -0.000 0.000) 0.000 11.361 ( 0.000 0.000 0.000) 0.000 11.941 ( 0.000 -0.000 0.000) 0.000 12.221 ( 0.000 0.000 0.000) 0.000 12.221 ( -0.000 0.000 0.000) 0.000 12.253 ( 0.000 0.000 0.000) 0.000 12.362 ( 0.000 0.000 0.000) 0.000 12.362 ( 0.000 -0.000 0.000) 0.000 12.837 ( -0.000 0.000 0.000) 0.000 13.411 ( 0.000 -0.000 0.000) 0.000 13.725 ( 0.000 0.000 0.000) 0.000 14.703 ( -0.000 0.000 0.000) 0.000 14.703 ( 0.000 0.000 0.000) 0.000 14.979 ( -0.000 -0.000 0.000) 0.000 14.979 ( 0.000 0.000 0.000) 0.000 15.229 ( -0.000 -0.000 0.000) 0.000 15.229 ( 0.000 0.000 0.000) 0.000 15.344 ( 0.000 0.000 0.000) 0.000 15.344 ( 0.000 0.000 0.000) 0.000 15.881 ( 0.000 0.000 0.000) 0.000 15.980 ( -0.000 0.000 0.000) 0.000 15.980 ( -0.000 0.000 0.000) 0.000 18.379 ( -0.000 0.000 0.000) 0.000 18.379 ( 0.000 0.000 0.000) 0.000 18.388 ( 0.000 0.000 0.000) 0.000 18.939 ( 0.000 -0.000 0.000) 0.000 19.610 ( 0.000 0.000 0.000) 0.000 19.882 ( 0.000 0.000 0.000) 0.000 22.404 ( 0.000 0.000 0.000) 0.000 22.404 ( -0.000 0.000 0.000) 0.000 24.747 ( -0.000 0.000 0.000) 0.000 24.751 ( 0.000 0.000 0.000) 0.000 24.751 ( -0.000 -0.000 0.000) 0.000 27.333 ( 0.000 -0.000 0.000) 0.000 28.168 ( -0.000 0.000 0.000) 0.000 28.168 ( 0.000 0.000 0.000) 0.000 28.347 ( -0.000 -0.000 0.000) 0.000 28.347 ( 0.000 0.000 0.000) 0.000 29.294 ( 0.000 -0.000 0.000) 0.000 29.457 ( 0.000 -0.000 0.000) 0.000 30.144 ( 0.000 -0.000 0.000) 0.000 31.033 ( -0.000 0.000 0.000) 0.000 31.033 ( -0.000 -0.000 0.000) 0.000 31.444 ( -0.000 0.000 0.000) 0.000 31.444 ( 0.000 0.000 0.000) 0.000 31.692 ( 0.000 0.000 0.000) 0.000 31.848 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 19.995 11.544 0.000) 23.088 0.640 ( 21.271 12.281 0.000) 24.562 1.078 ( 32.855 18.969 0.000) 37.938 1.241 ( -0.926 -0.534 0.000) 1.069 1.246 ( -0.457 -0.264 0.000) 0.528 1.982 ( -4.068 -2.348 0.000) 4.697 2.089 ( -15.424 -8.905 0.000) 17.810 2.143 ( -1.383 -0.798 0.000) 1.597 2.183 ( -5.913 -3.414 0.000) 6.828 2.245 ( 13.199 7.621 0.000) 15.241 2.695 ( -0.217 -0.125 0.000) 0.250 2.729 ( -6.636 -3.831 0.000) 7.663 2.757 ( -4.401 -2.541 0.000) 5.082 2.907 ( 0.109 0.063 0.000) 0.126 2.966 ( -0.837 -0.483 0.000) 0.967 3.010 ( 1.016 0.587 0.000) 1.174 3.021 ( 1.082 0.625 0.000) 1.249 3.079 ( 3.143 1.815 0.000) 3.630 3.136 ( -7.950 -4.590 0.000) 9.180 3.243 ( 0.607 0.350 0.000) 0.701 3.286 ( -1.416 -0.818 0.000) 1.635 3.324 ( 1.128 0.651 0.000) 1.303 3.432 ( 2.269 1.310 0.000) 2.620 3.741 ( 0.486 0.281 0.000) 0.561 3.751 ( -0.028 -0.016 0.000) 0.032 3.801 ( 4.165 2.405 0.000) 4.809 3.837 ( 4.548 2.626 0.000) 5.251 3.937 ( 2.644 1.526 0.000) 3.053 4.100 ( 12.397 7.157 0.000) 14.314 4.322 ( -0.619 -0.357 0.000) 0.715 4.329 ( 0.081 0.047 0.000) 0.094 4.519 ( -0.595 -0.343 0.000) 0.687 4.585 ( -0.113 -0.065 0.000) 0.130 4.658 ( -3.886 -2.243 0.000) 4.487 4.793 ( 8.030 4.636 0.000) 9.272 4.829 ( 6.533 3.772 0.000) 7.544 5.088 ( 0.934 0.540 0.000) 1.079 5.218 ( -11.106 -6.412 0.000) 12.824 5.249 ( 11.215 6.475 0.000) 12.950 5.252 ( -8.642 -4.989 0.000) 9.979 5.489 ( -4.385 -2.531 0.000) 5.063 5.648 ( -9.779 -5.646 0.000) 11.292 5.803 ( -9.027 -5.212 0.000) 10.423 5.939 ( 0.126 0.073 0.000) 0.146 6.337 ( 2.236 1.291 0.000) 2.581 6.458 ( -9.248 -5.340 0.000) 10.679 6.532 ( -1.590 -0.918 0.000) 1.837 6.616 ( -3.173 -1.832 0.000) 3.664 6.670 ( 7.370 4.255 0.000) 8.510 6.980 ( 14.148 8.168 0.000) 16.337 7.027 ( -6.986 -4.033 0.000) 8.066 7.089 ( -1.030 -0.595 0.000) 1.189 7.154 ( 3.334 1.925 0.000) 3.850 7.333 ( -1.719 -0.993 0.000) 1.985 7.376 ( 3.136 1.811 0.000) 3.621 7.737 ( 4.429 2.557 0.000) 5.115 7.794 ( -4.049 -2.338 0.000) 4.675 7.836 ( 4.314 2.491 0.000) 4.982 7.859 ( -2.050 -1.184 0.000) 2.367 7.914 ( -1.039 -0.600 0.000) 1.200 7.940 ( -7.665 -4.426 0.000) 8.851 8.048 ( 11.677 6.742 0.000) 13.484 8.249 ( 4.039 2.332 0.000) 4.664 8.441 ( 0.825 0.476 0.000) 0.953 8.461 ( 0.964 0.557 0.000) 1.113 8.738 ( 13.837 7.989 0.000) 15.977 8.759 ( 2.426 1.401 0.000) 2.801 9.017 ( -6.359 -3.672 0.000) 7.343 9.048 ( -6.333 -3.656 0.000) 7.313 9.072 ( -4.103 -2.369 0.000) 4.738 9.099 ( -2.033 -1.174 0.000) 2.348 10.203 ( -15.328 -8.850 0.000) 17.700 10.362 ( -10.039 -5.796 0.000) 11.592 10.514 ( 0.211 0.122 0.000) 0.244 10.738 ( 1.723 0.995 0.000) 1.989 11.016 ( -0.576 -0.333 0.000) 0.665 11.027 ( 0.162 0.094 0.000) 0.187 11.118 ( 7.696 4.443 0.000) 8.886 11.360 ( 3.276 1.892 0.000) 3.783 11.417 ( 5.000 2.887 0.000) 5.773 11.896 ( -3.157 -1.823 0.000) 3.645 12.147 ( -2.739 -1.581 0.000) 3.163 12.211 ( -1.418 -0.819 0.000) 1.638 12.222 ( -2.543 -1.468 0.000) 2.937 12.310 ( 2.835 1.637 0.000) 3.273 12.360 ( 0.583 0.337 0.000) 0.673 12.662 ( -1.726 -0.996 0.000) 1.993 12.832 ( -0.283 -0.163 0.000) 0.327 13.374 ( -2.644 -1.526 0.000) 3.053 13.702 ( -1.875 -1.082 0.000) 2.165 14.672 ( -2.840 -1.640 0.000) 3.279 14.745 ( 2.828 1.633 0.000) 3.266 14.858 ( -8.902 -5.139 0.000) 10.279 14.931 ( -3.426 -1.978 0.000) 3.956 15.202 ( -2.773 -1.601 0.000) 3.202 15.313 ( 5.691 3.286 0.000) 6.572 15.345 ( 0.744 0.429 0.000) 0.859 15.372 ( 2.121 1.225 0.000) 2.449 15.851 ( -2.310 -1.334 0.000) 2.667 15.882 ( -5.956 -3.439 0.000) 6.878 15.982 ( -2.408 -1.390 0.000) 2.780 18.396 ( 1.305 0.754 0.000) 1.507 18.423 ( 3.302 1.906 0.000) 3.812 18.505 ( 8.251 4.764 0.000) 9.528 19.024 ( 6.319 3.648 0.000) 7.296 19.618 ( 0.623 0.360 0.000) 0.720 19.855 ( -2.121 -1.225 0.000) 2.449 22.559 ( 11.798 6.811 0.000) 13.623 24.598 ( -6.775 -3.911 0.000) 7.823 24.747 ( -10.227 -5.905 0.000) 11.809 24.780 ( 2.153 1.243 0.000) 2.486 24.841 ( 2.332 1.346 0.000) 2.693 27.354 ( 1.850 1.068 0.000) 2.136 28.081 ( -6.043 -3.489 0.000) 6.978 28.181 ( 0.937 0.541 0.000) 1.082 28.325 ( -1.584 -0.914 0.000) 1.829 29.489 ( 14.388 8.307 0.000) 16.614 29.492 ( 2.645 1.527 0.000) 3.054 29.814 ( -5.439 -3.140 0.000) 6.280 30.371 ( 11.880 6.859 0.000) 13.718 30.960 ( -5.972 -3.448 0.000) 6.896 30.985 ( -3.505 -2.023 0.000) 4.047 31.436 ( -0.565 -0.326 0.000) 0.652 31.700 ( 0.698 0.403 0.000) 0.806 31.840 ( -0.657 -0.379 0.000) 0.758 32.651 ( -4.791 -2.766 0.000) 5.532 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -4.607 -2.660 0.000) 5.320 0.994 ( 8.543 4.933 0.000) 9.865 1.199 ( -2.943 -1.699 0.000) 3.398 1.218 ( -2.841 -1.640 0.000) 3.281 1.233 ( -0.463 -0.267 0.000) 0.535 1.599 ( -19.689 -11.368 0.000) 22.735 1.987 ( -8.274 -4.777 0.000) 9.554 2.098 ( -1.871 -1.080 0.000) 2.161 2.381 ( 27.195 15.701 0.000) 31.402 2.567 ( -7.014 -4.050 0.000) 8.099 2.664 ( 0.015 0.009 0.000) 0.017 2.709 ( 20.500 11.835 0.000) 23.671 2.741 ( 1.248 0.720 0.000) 1.441 2.873 ( -2.324 -1.342 0.000) 2.683 2.956 ( -0.751 -0.434 0.000) 0.868 2.994 ( -2.093 -1.208 0.000) 2.416 3.056 ( 1.452 0.838 0.000) 1.676 3.090 ( 4.205 2.428 0.000) 4.856 3.138 ( 1.281 0.740 0.000) 1.479 3.241 ( -2.099 -1.212 0.000) 2.424 3.274 ( 1.737 1.003 0.000) 2.006 3.338 ( -0.630 -0.364 0.000) 0.728 3.464 ( 0.294 0.170 0.000) 0.339 3.694 ( -2.576 -1.487 0.000) 2.975 3.811 ( 4.955 2.861 0.000) 5.721 3.850 ( -10.439 -6.027 0.000) 12.054 3.919 ( 4.649 2.684 0.000) 5.368 4.057 ( 10.304 5.949 0.000) 11.898 4.217 ( -7.389 -4.266 0.000) 8.532 4.250 ( 3.840 2.217 0.000) 4.434 4.427 ( 2.888 1.668 0.000) 3.335 4.439 ( -5.316 -3.069 0.000) 6.139 4.628 ( 4.097 2.365 0.000) 4.731 4.706 ( 6.316 3.647 0.000) 7.294 4.814 ( -4.057 -2.342 0.000) 4.684 4.953 ( -4.411 -2.547 0.000) 5.094 5.084 ( 1.521 0.878 0.000) 1.757 5.127 ( 0.810 0.468 0.000) 0.935 5.152 ( 6.733 3.888 0.000) 7.775 5.397 ( -8.407 -4.854 0.000) 9.708 5.437 ( 2.799 1.616 0.000) 3.232 5.533 ( 8.791 5.076 0.000) 10.151 5.592 ( -6.885 -3.975 0.000) 7.950 5.956 ( 0.921 0.532 0.000) 1.064 6.071 ( -17.495 -10.100 0.000) 20.201 6.306 ( -5.495 -3.172 0.000) 6.345 6.489 ( -2.907 -1.679 0.000) 3.357 6.600 ( 0.845 0.488 0.000) 0.976 6.858 ( 3.373 1.948 0.000) 3.895 6.880 ( -3.409 -1.968 0.000) 3.937 6.993 ( -4.867 -2.810 0.000) 5.620 7.194 ( 4.434 2.560 0.000) 5.120 7.322 ( 1.037 0.599 0.000) 1.198 7.344 ( 8.849 5.109 0.000) 10.218 7.477 ( 4.070 2.350 0.000) 4.699 7.649 ( -5.546 -3.202 0.000) 6.403 7.724 ( -2.508 -1.448 0.000) 2.896 7.800 ( 0.308 0.178 0.000) 0.356 7.909 ( 1.872 1.081 0.000) 2.161 7.911 ( 1.447 0.835 0.000) 1.670 7.989 ( 4.983 2.877 0.000) 5.753 8.290 ( -1.062 -0.613 0.000) 1.226 8.333 ( 5.792 3.344 0.000) 6.688 8.514 ( 3.485 2.012 0.000) 4.025 8.557 ( 8.760 5.058 0.000) 10.115 8.820 ( 1.733 1.000 0.000) 2.001 8.835 ( -10.371 -5.988 0.000) 11.975 8.912 ( 2.155 1.244 0.000) 2.488 8.924 ( -3.960 -2.286 0.000) 4.573 9.039 ( 6.696 3.866 0.000) 7.731 9.053 ( -1.342 -0.775 0.000) 1.549 9.774 ( -18.351 -10.595 0.000) 21.190 10.094 ( -10.586 -6.112 0.000) 12.224 10.560 ( 3.078 1.777 0.000) 3.555 10.732 ( -1.814 -1.047 0.000) 2.095 11.017 ( 0.701 0.405 0.000) 0.810 11.045 ( 1.274 0.736 0.000) 1.471 11.306 ( 6.570 3.793 0.000) 7.587 11.450 ( 4.662 2.692 0.000) 5.383 11.586 ( 7.229 4.173 0.000) 8.347 11.821 ( -2.051 -1.184 0.000) 2.368 12.024 ( -6.866 -3.964 0.000) 7.929 12.132 ( -4.697 -2.712 0.000) 5.424 12.140 ( -3.654 -2.110 0.000) 4.220 12.389 ( 2.992 1.727 0.000) 3.455 12.411 ( 3.237 1.869 0.000) 3.738 12.597 ( -3.525 -2.035 0.000) 4.070 12.830 ( 0.191 0.110 0.000) 0.220 13.310 ( -2.138 -1.235 0.000) 2.469 13.644 ( -2.486 -1.435 0.000) 2.870 14.503 ( -9.991 -5.768 0.000) 11.537 14.688 ( -2.544 -1.469 0.000) 2.937 14.810 ( -0.361 -0.209 0.000) 0.417 14.864 ( 0.077 0.045 0.000) 0.089 15.077 ( -6.497 -3.751 0.000) 7.502 15.377 ( 1.313 0.758 0.000) 1.516 15.436 ( 2.734 1.579 0.000) 3.157 15.463 ( 5.815 3.357 0.000) 6.714 15.759 ( -3.961 -2.287 0.000) 4.574 15.784 ( -2.722 -1.572 0.000) 3.144 15.938 ( -0.453 -0.262 0.000) 0.523 18.430 ( 1.295 0.748 0.000) 1.495 18.509 ( 3.101 1.790 0.000) 3.580 18.714 ( 7.416 4.282 0.000) 8.564 19.196 ( 6.611 3.817 0.000) 7.634 19.634 ( 0.474 0.274 0.000) 0.548 19.790 ( -2.824 -1.631 0.000) 3.261 22.902 ( 14.288 8.249 0.000) 16.499 24.438 ( -13.329 -7.695 0.000) 15.391 24.448 ( -4.899 -2.828 0.000) 5.657 24.836 ( 2.063 1.191 0.000) 2.382 24.871 ( 0.386 0.223 0.000) 0.445 27.424 ( 3.538 2.043 0.000) 4.085 27.926 ( -5.951 -3.436 0.000) 6.871 28.206 ( 0.919 0.531 0.000) 1.062 28.285 ( -1.392 -0.804 0.000) 1.608 29.558 ( 2.051 1.184 0.000) 2.368 29.748 ( -0.273 -0.158 0.000) 0.315 29.907 ( 18.374 10.608 0.000) 21.217 30.616 ( 7.377 4.259 0.000) 8.518 30.745 ( -11.509 -6.645 0.000) 13.289 30.892 ( -3.432 -1.981 0.000) 3.963 31.423 ( -0.392 -0.226 0.000) 0.453 31.724 ( 1.144 0.661 0.000) 1.321 31.815 ( -1.291 -0.746 0.000) 1.491 32.518 ( -5.133 -2.964 0.000) 5.928 ======================= Grid point 3 (4/28) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 1.117 ( -0.000 -0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.164 ( -0.000 -0.000 0.000) 0.000 3.224 ( -0.000 -0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.041 ( -0.000 -0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 4.358 ( 0.000 0.000 0.000) 0.000 4.429 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.824 ( -0.000 -0.000 0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 5.293 ( -0.000 -0.000 0.000) 0.000 5.297 ( 0.000 0.000 0.000) 0.000 5.509 ( 0.000 0.000 0.000) 0.000 5.552 ( 0.000 0.000 0.000) 0.000 5.630 ( 0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 5.976 ( 0.000 0.000 0.000) 0.000 6.182 ( 0.000 0.000 0.000) 0.000 6.430 ( 0.000 0.000 0.000) 0.000 6.616 ( 0.000 0.000 0.000) 0.000 6.861 ( 0.000 0.000 0.000) 0.000 6.887 ( -0.000 -0.000 0.000) 0.000 6.894 ( 0.000 0.000 0.000) 0.000 7.320 ( 0.000 0.000 0.000) 0.000 7.344 ( 0.000 0.000 0.000) 0.000 7.366 ( -0.000 -0.000 0.000) 0.000 7.532 ( 0.000 0.000 0.000) 0.000 7.590 ( 0.000 0.000 0.000) 0.000 7.723 ( 0.000 0.000 0.000) 0.000 7.787 ( 0.000 0.000 0.000) 0.000 7.928 ( 0.000 0.000 0.000) 0.000 7.961 ( 0.000 0.000 0.000) 0.000 8.091 ( 0.000 0.000 0.000) 0.000 8.239 ( 0.000 0.000 0.000) 0.000 8.385 ( 0.000 0.000 0.000) 0.000 8.603 ( 0.000 0.000 0.000) 0.000 8.637 ( 0.000 0.000 0.000) 0.000 8.639 ( 0.000 0.000 0.000) 0.000 8.843 ( -0.000 -0.000 0.000) 0.000 8.910 ( 0.000 0.000 0.000) 0.000 9.002 ( 0.000 0.000 0.000) 0.000 9.074 ( 0.000 0.000 0.000) 0.000 9.135 ( 0.000 0.000 0.000) 0.000 9.454 ( 0.000 0.000 0.000) 0.000 9.940 ( 0.000 0.000 0.000) 0.000 10.626 ( 0.000 0.000 0.000) 0.000 10.682 ( 0.000 0.000 0.000) 0.000 11.031 ( 0.000 0.000 0.000) 0.000 11.067 ( 0.000 0.000 0.000) 0.000 11.384 ( 0.000 0.000 0.000) 0.000 11.553 ( 0.000 0.000 0.000) 0.000 11.671 ( 0.000 0.000 0.000) 0.000 11.855 ( 0.000 0.000 0.000) 0.000 11.870 ( -0.000 -0.000 0.000) 0.000 12.045 ( 0.000 0.000 0.000) 0.000 12.086 ( 0.000 0.000 0.000) 0.000 12.430 ( 0.000 0.000 0.000) 0.000 12.492 ( 0.000 0.000 0.000) 0.000 12.511 ( 0.000 0.000 0.000) 0.000 12.835 ( 0.000 0.000 0.000) 0.000 13.282 ( 0.000 0.000 0.000) 0.000 13.608 ( 0.000 0.000 0.000) 0.000 14.359 ( 0.000 0.000 0.000) 0.000 14.664 ( 0.000 0.000 0.000) 0.000 14.783 ( 0.000 0.000 0.000) 0.000 14.887 ( 0.000 0.000 0.000) 0.000 14.980 ( 0.000 0.000 0.000) 0.000 15.394 ( 0.000 0.000 0.000) 0.000 15.476 ( 0.000 0.000 0.000) 0.000 15.554 ( 0.000 0.000 0.000) 0.000 15.694 ( -0.000 -0.000 0.000) 0.000 15.744 ( 0.000 0.000 0.000) 0.000 15.943 ( 0.000 0.000 0.000) 0.000 18.448 ( 0.000 0.000 0.000) 0.000 18.550 ( 0.000 0.000 0.000) 0.000 18.812 ( 0.000 0.000 0.000) 0.000 19.289 ( 0.000 0.000 0.000) 0.000 19.637 ( 0.000 0.000 0.000) 0.000 19.749 ( 0.000 0.000 0.000) 0.000 23.115 ( 0.000 0.000 0.000) 0.000 24.236 ( 0.000 0.000 0.000) 0.000 24.384 ( 0.000 0.000 0.000) 0.000 24.868 ( -0.000 -0.000 0.000) 0.000 24.869 ( 0.000 0.000 0.000) 0.000 27.483 ( 0.000 0.000 0.000) 0.000 27.838 ( 0.000 0.000 0.000) 0.000 28.218 ( 0.000 0.000 0.000) 0.000 28.267 ( 0.000 0.000 0.000) 0.000 29.581 ( 0.000 0.000 0.000) 0.000 29.756 ( 0.000 0.000 0.000) 0.000 30.256 ( 0.000 0.000 0.000) 0.000 30.485 ( 0.000 0.000 0.000) 0.000 30.707 ( 0.000 0.000 0.000) 0.000 30.846 ( 0.000 0.000 0.000) 0.000 31.419 ( 0.000 0.000 0.000) 0.000 31.745 ( 0.000 0.000 0.000) 0.000 31.792 ( 0.000 0.000 0.000) 0.000 32.447 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/28) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -2.717 -4.706 0.000) 5.435 0.930 ( 6.625 11.475 0.000) 13.251 1.225 ( -0.680 -1.177 0.000) 1.359 1.228 ( -0.711 -1.231 0.000) 1.422 1.687 ( 8.491 14.707 0.000) 16.982 1.858 ( -0.862 -1.494 0.000) 1.725 1.863 ( -8.810 -15.259 0.000) 17.619 1.902 ( -8.998 -15.584 0.000) 17.995 2.210 ( 5.474 9.482 0.000) 10.949 2.573 ( 12.184 21.104 0.000) 24.369 2.597 ( -1.398 -2.422 0.000) 2.796 2.690 ( -1.799 -3.117 0.000) 3.599 2.713 ( -0.862 -1.493 0.000) 1.724 2.921 ( -1.486 -2.574 0.000) 2.972 2.924 ( 0.221 0.382 0.000) 0.442 3.036 ( -1.759 -3.047 0.000) 3.518 3.075 ( 1.341 2.323 0.000) 2.683 3.075 ( 1.973 3.417 0.000) 3.946 3.139 ( 1.261 2.184 0.000) 2.522 3.211 ( -0.140 -0.242 0.000) 0.280 3.285 ( 0.025 0.043 0.000) 0.050 3.314 ( -0.802 -1.388 0.000) 1.603 3.441 ( -0.350 -0.605 0.000) 0.699 3.732 ( -0.740 -1.283 0.000) 1.481 3.764 ( 1.152 1.996 0.000) 2.305 3.879 ( 2.863 4.959 0.000) 5.726 3.958 ( 2.793 4.838 0.000) 5.586 4.019 ( 2.235 3.871 0.000) 4.470 4.084 ( -1.862 -3.225 0.000) 3.724 4.271 ( -3.072 -5.322 0.000) 6.145 4.442 ( -4.378 -7.584 0.000) 8.757 4.538 ( 8.855 15.338 0.000) 17.711 4.561 ( -0.701 -1.214 0.000) 1.402 4.681 ( 3.965 6.867 0.000) 7.929 4.882 ( -0.813 -1.409 0.000) 1.626 4.912 ( -1.967 -3.408 0.000) 3.935 5.052 ( 0.541 0.937 0.000) 1.082 5.141 ( -0.165 -0.285 0.000) 0.330 5.152 ( 2.557 4.429 0.000) 5.114 5.437 ( -0.381 -0.660 0.000) 0.762 5.452 ( 6.229 10.789 0.000) 12.459 5.475 ( -5.156 -8.930 0.000) 10.311 5.739 ( -2.157 -3.736 0.000) 4.314 5.883 ( -0.851 -1.473 0.000) 1.701 6.186 ( -11.586 -20.068 0.000) 23.173 6.318 ( -2.767 -4.793 0.000) 5.534 6.495 ( -1.463 -2.534 0.000) 2.926 6.554 ( 1.214 2.103 0.000) 2.428 6.840 ( -4.886 -8.462 0.000) 9.771 6.864 ( 2.620 4.538 0.000) 5.240 7.053 ( -3.739 -6.477 0.000) 7.479 7.191 ( 5.442 9.426 0.000) 10.884 7.211 ( 1.656 2.868 0.000) 3.311 7.376 ( 0.110 0.190 0.000) 0.220 7.408 ( 3.902 6.758 0.000) 7.804 7.742 ( -2.572 -4.455 0.000) 5.145 7.744 ( -0.153 -0.266 0.000) 0.307 7.836 ( -0.178 -0.309 0.000) 0.356 7.875 ( 2.343 4.059 0.000) 4.687 7.955 ( 1.889 3.271 0.000) 3.777 8.010 ( 5.045 8.737 0.000) 10.089 8.137 ( 2.000 3.464 0.000) 4.000 8.417 ( 6.507 11.270 0.000) 13.013 8.447 ( 0.828 1.433 0.000) 1.655 8.474 ( 0.661 1.146 0.000) 1.323 8.830 ( 2.848 4.934 0.000) 5.697 8.863 ( -5.027 -8.707 0.000) 10.053 8.921 ( -0.782 -1.355 0.000) 1.564 8.926 ( -4.557 -7.892 0.000) 9.113 9.002 ( 2.630 4.555 0.000) 5.259 9.057 ( -1.933 -3.347 0.000) 3.865 9.891 ( -10.897 -18.875 0.000) 21.795 10.217 ( -4.095 -7.093 0.000) 8.191 10.496 ( -0.599 -1.038 0.000) 1.199 10.739 ( -0.731 -1.266 0.000) 1.461 11.013 ( 0.239 0.413 0.000) 0.477 11.037 ( 0.546 0.946 0.000) 1.092 11.272 ( 5.306 9.190 0.000) 10.612 11.456 ( 3.300 5.717 0.000) 6.601 11.503 ( 3.358 5.816 0.000) 6.715 11.835 ( -1.881 -3.258 0.000) 3.762 12.076 ( -3.346 -5.796 0.000) 6.693 12.143 ( -3.039 -5.263 0.000) 6.077 12.168 ( -1.935 -3.351 0.000) 3.869 12.373 ( 2.140 3.706 0.000) 4.280 12.386 ( 1.431 2.478 0.000) 2.862 12.613 ( -1.851 -3.206 0.000) 3.702 12.847 ( 0.688 1.192 0.000) 1.376 13.334 ( -0.900 -1.560 0.000) 1.801 13.650 ( -2.207 -3.822 0.000) 4.413 14.573 ( -4.252 -7.364 0.000) 8.504 14.724 ( -3.669 -6.355 0.000) 7.339 14.776 ( -2.190 -3.794 0.000) 4.381 14.868 ( 0.951 1.646 0.000) 1.901 15.094 ( -4.469 -7.740 0.000) 8.937 15.368 ( 1.178 2.040 0.000) 2.356 15.424 ( 1.672 2.897 0.000) 3.345 15.477 ( 5.076 8.791 0.000) 10.151 15.711 ( -3.595 -6.227 0.000) 7.190 15.803 ( -1.675 -2.901 0.000) 3.350 15.990 ( -0.612 -1.061 0.000) 1.225 18.453 ( 1.847 3.200 0.000) 3.694 18.468 ( 1.808 3.132 0.000) 3.617 18.654 ( 4.530 7.846 0.000) 9.060 19.153 ( 4.446 7.701 0.000) 8.893 19.629 ( 0.326 0.565 0.000) 0.652 19.806 ( -1.896 -3.284 0.000) 3.792 22.827 ( 9.889 17.129 0.000) 19.778 24.481 ( -3.461 -5.995 0.000) 6.922 24.495 ( -9.694 -16.790 0.000) 19.387 24.822 ( 1.326 2.296 0.000) 2.651 24.867 ( 0.449 0.778 0.000) 0.898 27.406 ( 2.285 3.959 0.000) 4.571 27.961 ( -4.083 -7.072 0.000) 8.166 28.202 ( 0.717 1.242 0.000) 1.435 28.291 ( -1.150 -1.992 0.000) 2.300 29.550 ( 2.022 3.502 0.000) 4.044 29.739 ( -1.335 -2.313 0.000) 2.671 29.787 ( 10.457 18.112 0.000) 20.914 30.615 ( 7.585 13.138 0.000) 15.170 30.843 ( -4.532 -7.850 0.000) 9.064 30.890 ( -3.520 -6.096 0.000) 7.040 31.408 ( -1.306 -2.262 0.000) 2.612 31.716 ( 0.617 1.069 0.000) 1.234 31.823 ( -0.698 -1.208 0.000) 1.395 32.541 ( -3.858 -6.682 0.000) 7.716 ======================= Grid point 9 (6/28) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 19.287 16.995 0.000) 25.706 1.092 ( 2.871 3.944 0.000) 4.878 1.168 ( -3.969 -0.782 0.000) 4.045 1.213 ( 0.558 -1.669 0.000) 1.759 1.373 ( -29.200 0.098 0.000) 29.200 1.478 ( -13.554 -0.348 0.000) 13.558 1.742 ( 4.305 -14.507 0.000) 15.133 2.015 ( 11.254 -12.167 0.000) 16.574 2.486 ( 4.952 3.521 0.000) 6.076 2.573 ( -6.508 2.167 0.000) 6.859 2.668 ( 7.510 0.671 0.000) 7.540 2.768 ( 7.467 0.816 0.000) 7.511 2.846 ( -1.291 -0.807 0.000) 1.522 2.928 ( -0.522 -0.799 0.000) 0.954 2.980 ( 8.510 11.190 0.000) 14.059 3.042 ( -1.752 1.393 0.000) 2.238 3.082 ( 3.394 3.076 0.000) 4.580 3.142 ( 1.620 0.984 0.000) 1.895 3.164 ( -0.980 2.220 0.000) 2.427 3.246 ( -1.645 -0.444 0.000) 1.704 3.253 ( 4.895 -1.852 0.000) 5.234 3.296 ( -1.303 -1.219 0.000) 1.784 3.398 ( -3.164 -5.168 0.000) 6.059 3.681 ( -11.327 -13.126 0.000) 17.338 3.702 ( -2.989 3.039 0.000) 4.263 3.875 ( 8.730 1.658 0.000) 8.886 3.978 ( 1.484 2.978 0.000) 3.328 4.128 ( 6.467 -3.462 0.000) 7.335 4.133 ( -7.539 -2.491 0.000) 7.940 4.273 ( 5.685 10.903 0.000) 12.296 4.278 ( 0.277 -9.507 0.000) 9.511 4.505 ( -4.853 1.798 0.000) 5.176 4.766 ( 0.852 -1.572 0.000) 1.788 4.803 ( -0.764 -3.834 0.000) 3.909 4.864 ( 0.105 13.444 0.000) 13.445 4.872 ( 1.868 11.556 0.000) 11.706 5.145 ( -0.942 3.444 0.000) 3.571 5.172 ( -2.923 1.075 0.000) 3.114 5.235 ( 5.997 1.544 0.000) 6.193 5.334 ( -3.497 -1.635 0.000) 3.860 5.511 ( 5.563 4.661 0.000) 7.257 5.627 ( 2.117 2.852 0.000) 3.552 5.635 ( -8.012 7.145 0.000) 10.735 5.785 ( -7.780 -14.611 0.000) 16.553 5.928 ( 6.325 -1.824 0.000) 6.582 6.139 ( -4.795 -11.875 0.000) 12.807 6.411 ( -1.650 -5.104 0.000) 5.364 6.598 ( 1.511 0.048 0.000) 1.512 6.767 ( 4.447 -4.147 0.000) 6.081 6.867 ( -1.415 -1.363 0.000) 1.964 6.879 ( -3.943 -9.079 0.000) 9.898 7.231 ( 1.565 -1.335 0.000) 2.057 7.282 ( 2.917 -6.429 0.000) 7.060 7.380 ( -0.724 2.302 0.000) 2.414 7.574 ( 2.380 7.805 0.000) 8.160 7.738 ( -3.032 9.761 0.000) 10.221 7.797 ( -1.697 -1.953 0.000) 2.587 7.825 ( -1.140 9.636 0.000) 9.703 7.966 ( 2.646 5.312 0.000) 5.935 8.033 ( 4.911 -0.020 0.000) 4.911 8.065 ( -7.073 8.272 0.000) 10.884 8.251 ( 3.329 2.017 0.000) 3.892 8.450 ( -4.026 5.903 0.000) 7.145 8.533 ( 4.763 0.886 0.000) 4.844 8.625 ( 0.756 0.926 0.000) 1.196 8.710 ( -8.808 -5.452 0.000) 10.359 8.783 ( 10.605 -5.078 0.000) 11.758 8.806 ( -0.563 -7.918 0.000) 7.938 8.944 ( -0.750 -2.344 0.000) 2.462 9.012 ( 6.350 2.267 0.000) 6.742 9.151 ( 2.033 5.299 0.000) 5.676 9.481 ( -10.908 -16.101 0.000) 19.448 10.085 ( -8.098 5.620 0.000) 9.858 10.497 ( 5.532 -7.984 0.000) 9.713 10.702 ( -1.441 -0.562 0.000) 1.546 11.033 ( 0.511 1.068 0.000) 1.184 11.060 ( 0.733 0.394 0.000) 0.832 11.452 ( 1.584 8.888 0.000) 9.028 11.541 ( 0.786 4.581 0.000) 4.648 11.653 ( 4.906 2.041 0.000) 5.313 11.799 ( 1.901 -0.446 0.000) 1.952 11.921 ( -5.689 -5.200 0.000) 7.707 12.017 ( -2.090 -7.228 0.000) 7.525 12.104 ( -1.753 -0.943 0.000) 1.991 12.437 ( 0.779 2.346 0.000) 2.472 12.457 ( 3.072 2.365 0.000) 3.876 12.539 ( -2.765 -2.752 0.000) 3.901 12.868 ( -0.708 2.398 0.000) 2.500 13.321 ( -1.415 2.761 0.000) 3.103 13.566 ( -0.122 -5.843 0.000) 5.844 14.417 ( -5.304 -1.312 0.000) 5.464 14.609 ( -0.992 -4.750 0.000) 4.852 14.694 ( 2.677 -8.819 0.000) 9.216 14.926 ( -1.524 -8.793 0.000) 8.924 14.938 ( 0.012 4.781 0.000) 4.781 15.412 ( 0.204 2.591 0.000) 2.599 15.473 ( 1.020 1.140 0.000) 1.530 15.591 ( -1.249 5.867 0.000) 5.999 15.684 ( 2.565 -1.387 0.000) 2.916 15.747 ( -1.131 -1.698 0.000) 2.041 15.958 ( -1.352 0.384 0.000) 1.405 18.492 ( -1.349 4.235 0.000) 4.445 18.541 ( 1.913 1.246 0.000) 2.283 18.784 ( 3.070 1.840 0.000) 3.580 19.299 ( 2.392 5.238 0.000) 5.759 19.638 ( 0.023 0.302 0.000) 0.303 19.736 ( -0.966 -3.339 0.000) 3.476 23.190 ( 5.139 18.507 0.000) 19.207 24.132 ( -4.268 -20.436 0.000) 20.877 24.382 ( -1.485 -2.804 0.000) 3.173 24.861 ( 0.848 0.934 0.000) 1.262 24.873 ( -0.128 -0.013 0.000) 0.129 27.507 ( 1.698 5.916 0.000) 6.155 27.817 ( -2.332 -6.647 0.000) 7.045 28.224 ( 0.180 0.932 0.000) 0.950 28.257 ( -0.204 -1.473 0.000) 1.487 29.609 ( -0.270 3.480 0.000) 3.491 29.727 ( 1.474 -1.515 0.000) 2.114 30.180 ( 11.802 13.692 0.000) 18.077 30.613 ( -12.010 -4.789 0.000) 12.929 30.790 ( 1.274 -7.511 0.000) 7.618 30.834 ( -1.192 14.507 0.000) 14.555 31.356 ( 1.520 -6.512 0.000) 6.687 31.742 ( 0.761 1.049 0.000) 1.296 31.794 ( -0.826 -1.238 0.000) 1.488 32.420 ( -1.155 -5.168 0.000) 5.295 ======================= Grid point 15 (7/28) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -0.857 -1.485 0.000) 1.714 1.163 ( -0.855 -1.481 0.000) 1.710 1.163 ( 1.712 2.966 0.000) 3.424 1.258 ( -8.183 -14.173 0.000) 16.366 1.258 ( 8.183 14.173 0.000) 16.366 1.528 ( -2.405 -4.166 0.000) 4.811 1.528 ( 2.405 4.166 0.000) 4.811 1.629 ( -0.000 -0.000 0.000) 0.000 2.615 ( -0.350 -0.606 0.000) 0.700 2.615 ( 0.350 0.606 0.000) 0.700 2.702 ( -0.000 -0.000 0.000) 0.000 2.750 ( -0.000 -0.000 0.000) 0.000 2.873 ( -2.190 -3.793 0.000) 4.380 2.873 ( 2.190 3.793 0.000) 4.380 3.005 ( -0.000 -0.000 0.000) 0.000 3.130 ( -1.635 -2.831 0.000) 3.269 3.130 ( 1.635 2.831 0.000) 3.269 3.176 ( -1.430 -2.478 0.000) 2.861 3.176 ( 1.430 2.478 0.000) 2.861 3.185 ( -0.000 -0.000 0.000) 0.000 3.277 ( -0.000 -0.000 0.000) 0.000 3.320 ( -0.000 -0.000 0.000) 0.000 3.374 ( -4.768 -8.259 0.000) 9.536 3.374 ( 4.768 8.259 0.000) 9.536 3.823 ( -3.315 -5.742 0.000) 6.631 3.823 ( 3.315 5.742 0.000) 6.631 3.974 ( 0.000 0.000 0.000) 0.000 4.102 ( -0.000 -0.000 0.000) 0.000 4.160 ( -1.205 -2.087 0.000) 2.410 4.160 ( 1.205 2.087 0.000) 2.410 4.485 ( -2.936 -5.086 0.000) 5.872 4.485 ( 2.936 5.086 0.000) 5.872 4.733 ( -0.235 -0.406 0.000) 0.469 4.733 ( 0.234 0.406 0.000) 0.469 5.107 ( -4.000 -6.929 0.000) 8.000 5.107 ( 4.000 6.929 0.000) 8.000 5.162 ( -4.655 -8.063 0.000) 9.310 5.162 ( 4.655 8.063 0.000) 9.310 5.187 ( -0.000 -0.000 0.000) 0.000 5.307 ( -0.000 -0.000 0.000) 0.000 5.512 ( -0.000 -0.000 0.000) 0.000 5.650 ( -1.078 -1.867 0.000) 2.156 5.650 ( 1.078 1.867 0.000) 2.156 5.844 ( -5.433 -9.411 0.000) 10.867 5.844 ( 5.433 9.411 0.000) 10.867 5.940 ( -0.000 -0.000 0.000) 0.000 6.341 ( -0.000 -0.000 0.000) 0.000 6.597 ( -0.000 -0.000 0.000) 0.000 6.741 ( -1.018 -1.763 0.000) 2.036 6.741 ( 1.018 1.763 0.000) 2.036 6.845 ( -0.000 -0.000 0.000) 0.000 7.202 ( -0.449 -0.777 0.000) 0.897 7.202 ( 0.449 0.777 0.000) 0.897 7.402 ( -0.000 -0.000 0.000) 0.000 7.721 ( -2.589 -4.485 0.000) 5.178 7.721 ( 2.589 4.485 0.000) 5.178 7.936 ( 0.000 0.000 0.000) 0.000 7.959 ( -0.642 -1.111 0.000) 1.283 7.959 ( 0.642 1.111 0.000) 1.283 8.086 ( -2.022 -3.503 0.000) 4.044 8.086 ( 2.022 3.503 0.000) 4.044 8.348 ( -0.000 -0.000 0.000) 0.000 8.602 ( -2.707 -4.689 0.000) 5.415 8.602 ( 2.707 4.689 0.000) 5.415 8.603 ( -4.245 -7.353 0.000) 8.490 8.603 ( 4.245 7.353 0.000) 8.490 8.627 ( -0.000 -0.000 0.000) 0.000 8.683 ( 0.000 0.000 0.000) 0.000 8.907 ( -0.000 -0.000 0.000) 0.000 9.166 ( -5.884 -10.192 0.000) 11.769 9.166 ( 5.884 10.192 0.000) 11.769 9.213 ( -0.000 -0.000 0.000) 0.000 10.279 ( -5.581 -9.667 0.000) 11.162 10.279 ( 5.581 9.667 0.000) 11.162 10.702 ( -0.000 -0.000 0.000) 0.000 11.055 ( -0.406 -0.703 0.000) 0.812 11.055 ( 0.406 0.703 0.000) 0.812 11.590 ( -0.748 -1.296 0.000) 1.497 11.590 ( 0.748 1.296 0.000) 1.497 11.664 ( 0.000 0.000 0.000) 0.000 11.800 ( -0.000 -0.000 0.000) 0.000 11.883 ( -1.815 -3.143 0.000) 3.630 11.883 ( 1.815 3.143 0.000) 3.630 12.097 ( -0.000 -0.000 0.000) 0.000 12.474 ( -0.000 -0.000 0.000) 0.000 12.493 ( -0.655 -1.135 0.000) 1.310 12.493 ( 0.655 1.135 0.000) 1.310 12.897 ( -0.000 -0.000 0.000) 0.000 13.425 ( -3.299 -5.714 0.000) 6.597 13.425 ( 3.299 5.714 0.000) 6.597 14.432 ( 0.000 0.000 0.000) 0.000 14.555 ( -0.704 -1.220 0.000) 1.409 14.555 ( 0.704 1.220 0.000) 1.409 14.812 ( -0.000 -0.000 0.000) 0.000 14.996 ( -0.000 -0.000 0.000) 0.000 15.465 ( -0.926 -1.605 0.000) 1.853 15.465 ( 0.926 1.605 0.000) 1.853 15.668 ( -0.966 -1.673 0.000) 1.931 15.668 ( 0.966 1.673 0.000) 1.931 15.726 ( -0.000 -0.000 0.000) 0.000 15.961 ( -0.000 -0.000 0.000) 0.000 18.553 ( -0.304 -0.526 0.000) 0.607 18.553 ( 0.304 0.526 0.000) 0.607 18.798 ( -0.000 -0.000 0.000) 0.000 19.366 ( -0.000 -0.000 0.000) 0.000 19.666 ( -1.329 -2.303 0.000) 2.659 19.666 ( 1.329 2.303 0.000) 2.659 23.647 ( -11.872 -20.563 0.000) 23.744 23.647 ( 11.872 20.563 0.000) 23.744 24.350 ( -0.000 -0.000 0.000) 0.000 24.872 ( -0.064 -0.111 0.000) 0.128 24.872 ( 0.064 0.111 0.000) 0.128 27.659 ( -3.949 -6.840 0.000) 7.899 27.659 ( 3.949 6.840 0.000) 7.899 28.235 ( -0.000 -0.000 0.000) 0.000 28.240 ( -0.000 -0.000 0.000) 0.000 29.682 ( -1.458 -2.525 0.000) 2.915 29.682 ( 1.458 2.525 0.000) 2.915 30.370 ( 0.000 0.000 0.000) 0.000 30.614 ( -3.301 -5.718 0.000) 6.602 30.614 ( 3.301 5.718 0.000) 6.602 31.144 ( -6.657 -11.531 0.000) 13.315 31.144 ( 6.657 11.531 0.000) 13.315 31.767 ( -0.629 -1.090 0.000) 1.258 31.767 ( 0.629 1.090 0.000) 1.258 32.356 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 43 (8/28) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.000 0.000 28.640) 28.640 0.675 ( 0.000 0.000 28.640) 28.640 1.370 ( 0.000 -0.000 58.047) 58.047 1.939 ( 0.000 -0.000 37.126) 37.126 1.939 ( -0.000 0.000 37.126) 37.126 2.192 ( -0.000 0.000 -7.347) 7.347 2.192 ( 0.000 0.000 -7.347) 7.347 2.505 ( -0.000 0.000 30.686) 30.686 2.505 ( 0.000 0.000 30.686) 30.686 2.765 ( 0.000 0.000 -2.224) 2.224 2.863 ( 0.000 -0.000 19.974) 19.974 2.863 ( 0.000 0.000 19.974) 19.974 2.972 ( 0.000 0.000 -1.384) 1.384 2.995 ( -0.000 0.000 0.343) 0.343 2.995 ( -0.000 0.000 0.343) 0.343 3.006 ( 0.000 -0.000 -0.204) 0.204 3.038 ( 0.000 0.000 -0.107) 0.107 3.232 ( 0.000 0.000 1.232) 1.232 3.232 ( 0.000 0.000 1.232) 1.232 3.311 ( 0.000 -0.000 2.705) 2.705 3.350 ( 0.000 0.000 5.605) 5.605 3.350 ( 0.000 0.000 5.605) 5.605 3.597 ( 0.000 0.000 15.120) 15.120 3.639 ( -0.000 0.000 -5.482) 5.482 3.639 ( 0.000 0.000 -5.482) 5.482 3.680 ( 0.000 0.000 -8.155) 8.155 3.951 ( 0.000 0.000 5.016) 5.016 3.951 ( 0.000 0.000 5.016) 5.016 4.184 ( 0.000 0.000 -11.338) 11.338 4.365 ( 0.000 -0.000 -8.778) 8.778 4.407 ( -0.000 0.000 5.116) 5.116 4.407 ( 0.000 0.000 5.116) 5.116 4.616 ( 0.000 0.000 3.874) 3.874 4.824 ( 0.000 -0.000 4.528) 4.528 4.919 ( 0.000 -0.000 6.244) 6.244 5.030 ( 0.000 -0.000 -31.605) 31.605 5.064 ( 0.000 0.000 -1.621) 1.621 5.064 ( -0.000 0.000 -1.621) 1.621 5.383 ( 0.000 0.000 1.758) 1.758 5.383 ( 0.000 0.000 1.758) 1.758 5.690 ( -0.000 0.000 -0.460) 0.460 5.832 ( 0.000 0.000 -7.442) 7.442 5.832 ( 0.000 0.000 -7.442) 7.442 5.978 ( 0.000 0.000 0.425) 0.425 6.507 ( -0.000 0.000 -3.538) 3.538 6.507 ( 0.000 0.000 -3.538) 3.538 6.564 ( 0.000 0.000 2.386) 2.386 6.564 ( 0.000 0.000 2.386) 2.386 6.565 ( 0.000 0.000 13.155) 13.155 6.741 ( 0.000 0.000 -1.015) 1.015 6.741 ( -0.000 0.000 -1.015) 1.015 7.230 ( 0.000 0.000 -2.443) 2.443 7.379 ( 0.000 -0.000 1.635) 1.635 7.541 ( 0.000 0.000 -15.525) 15.525 7.541 ( -0.000 0.000 -15.525) 15.525 7.569 ( 0.000 0.000 10.671) 10.671 7.685 ( 0.000 -0.000 23.937) 23.937 7.685 ( -0.000 0.000 23.937) 23.937 7.913 ( -0.000 0.000 0.341) 0.341 7.913 ( -0.000 0.000 0.341) 0.341 7.948 ( -0.000 0.000 15.103) 15.103 8.109 ( 0.000 0.000 -6.157) 6.157 8.109 ( 0.000 0.000 -6.157) 6.157 8.332 ( -0.000 0.000 -8.001) 8.001 8.332 ( -0.000 0.000 -8.001) 8.001 8.796 ( 0.000 -0.000 1.805) 1.805 8.796 ( 0.000 0.000 1.805) 1.805 9.193 ( 0.000 0.000 8.346) 8.346 9.193 ( -0.000 0.000 8.346) 8.346 9.246 ( 0.000 0.000 7.395) 7.395 9.246 ( 0.000 0.000 7.395) 7.395 9.688 ( 0.000 0.000 -23.341) 23.341 10.582 ( 0.000 -0.000 7.562) 7.562 10.582 ( 0.000 0.000 7.562) 7.562 10.718 ( -0.000 0.000 10.345) 10.345 10.865 ( 0.000 0.000 -11.362) 11.362 11.061 ( 0.000 0.000 2.900) 2.900 11.061 ( -0.000 0.000 2.900) 2.900 11.233 ( -0.000 -0.000 -6.058) 6.058 11.323 ( 0.000 0.000 -3.422) 3.422 11.323 ( 0.000 0.000 -3.422) 3.422 11.876 ( 0.000 0.000 -5.768) 5.768 12.150 ( -0.000 0.000 -6.627) 6.627 12.150 ( 0.000 0.000 -6.627) 6.627 12.312 ( 0.000 0.000 -4.164) 4.164 12.312 ( -0.000 0.000 -4.164) 4.164 12.378 ( -0.000 0.000 3.770) 3.770 12.802 ( 0.000 0.000 -3.044) 3.044 13.941 ( 0.000 0.000 17.971) 17.971 14.743 ( 0.000 0.000 20.469) 20.469 14.746 ( -0.000 0.000 3.434) 3.434 14.746 ( 0.000 0.000 3.434) 3.434 15.080 ( -0.000 0.000 7.425) 7.425 15.080 ( 0.000 0.000 7.425) 7.425 15.204 ( 0.000 0.000 -2.182) 2.182 15.204 ( 0.000 0.000 -2.182) 2.182 15.788 ( 0.000 -0.000 34.669) 34.669 15.788 ( 0.000 -0.000 34.669) 34.669 15.947 ( -0.000 0.000 2.347) 2.347 15.947 ( -0.000 0.000 2.347) 2.347 18.336 ( 0.000 0.000 -4.115) 4.115 18.336 ( -0.000 0.000 -4.115) 4.115 18.426 ( -0.000 0.000 3.417) 3.417 18.893 ( -0.000 0.000 -4.131) 4.131 19.510 ( 0.000 0.000 -8.680) 8.680 19.704 ( 0.000 0.000 -14.969) 14.969 22.414 ( 0.000 0.000 10.508) 10.508 22.504 ( -0.000 0.000 10.109) 10.109 22.504 ( 0.000 0.000 10.109) 10.109 24.645 ( -0.000 0.000 -10.366) 10.366 24.645 ( 0.000 0.000 -10.366) 10.366 25.968 ( 0.000 0.000 2.864) 2.864 27.352 ( 0.000 -0.000 1.606) 1.606 28.179 ( 0.000 0.000 0.989) 0.989 28.179 ( 0.000 0.000 0.989) 0.989 28.333 ( 0.000 0.000 -1.285) 1.285 28.333 ( 0.000 0.000 -1.285) 1.285 29.381 ( -0.000 0.000 -1.825) 1.825 29.430 ( 0.000 0.000 -2.256) 2.256 30.146 ( 0.000 0.000 0.175) 0.175 31.067 ( 0.000 0.000 2.890) 2.890 31.067 ( -0.000 0.000 2.890) 2.890 31.400 ( 0.000 0.000 -3.743) 3.743 31.400 ( 0.000 0.000 -3.743) 3.743 31.730 ( 0.000 0.000 3.166) 3.166 32.630 ( 0.000 0.000 0.484) 0.484 ======================= Grid point 44 (9/28) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 10.131 5.849 22.050) 24.961 1.013 ( 14.969 8.643 15.845) 23.449 1.617 ( 11.017 6.360 41.873) 43.763 1.926 ( 2.099 1.212 32.536) 32.626 1.967 ( 4.380 2.529 37.044) 37.388 2.036 ( -13.238 -7.643 -2.577) 15.502 2.120 ( -5.580 -3.221 -5.395) 8.403 2.409 ( -5.893 -3.403 35.645) 36.289 2.495 ( -1.555 -0.898 30.055) 30.109 2.729 ( -7.162 -4.135 9.122) 12.312 2.738 ( -1.680 -0.970 3.719) 4.194 2.781 ( -3.983 -2.300 10.730) 11.674 2.916 ( -2.127 -1.228 0.051) 2.456 2.940 ( -1.732 -1.000 0.616) 2.093 2.971 ( -1.583 -0.914 3.691) 4.119 3.003 ( -1.448 -0.836 6.182) 6.404 3.075 ( 2.491 1.438 3.820) 4.782 3.141 ( -4.505 -2.601 2.558) 5.797 3.226 ( -2.138 -1.235 6.201) 6.675 3.295 ( -0.489 -0.282 4.214) 4.252 3.321 ( -1.828 -1.055 6.365) 6.706 3.372 ( 1.529 0.883 4.141) 4.502 3.580 ( 0.461 0.266 9.292) 9.307 3.670 ( 1.902 1.098 -4.758) 5.240 3.745 ( 5.846 3.375 0.011) 6.751 3.784 ( 5.857 3.381 -5.288) 8.585 3.977 ( 1.501 0.866 4.607) 4.922 4.116 ( 5.111 2.951 3.793) 7.015 4.178 ( 0.589 0.340 -4.775) 4.823 4.288 ( -3.375 -1.948 7.615) 8.554 4.382 ( 0.020 0.011 -6.015) 6.015 4.458 ( 2.336 1.349 5.850) 6.442 4.625 ( 1.417 0.818 0.602) 1.744 4.774 ( -7.685 -4.437 -3.534) 9.552 4.874 ( -1.331 -0.768 3.778) 4.078 4.917 ( 3.488 2.014 5.269) 6.632 5.062 ( -1.364 -0.787 -1.728) 2.338 5.173 ( -0.641 -0.370 -1.998) 2.131 5.274 ( -2.609 -1.506 4.140) 5.120 5.303 ( -0.519 -0.300 3.034) 3.093 5.469 ( -9.067 -5.235 3.412) 11.011 5.627 ( -9.208 -5.316 -1.165) 10.697 5.807 ( -3.022 -1.745 -1.317) 3.730 5.956 ( 1.582 0.914 0.010) 1.827 6.343 ( -5.948 -3.434 2.389) 7.272 6.477 ( -0.994 -0.574 -3.265) 3.461 6.555 ( -0.431 -0.249 2.710) 2.755 6.652 ( 0.374 0.216 0.255) 0.502 6.723 ( 4.665 2.693 4.273) 6.875 6.861 ( 8.735 5.043 -2.388) 10.365 6.943 ( 4.711 2.720 -9.886) 11.283 7.209 ( -1.045 -0.603 -0.950) 1.535 7.384 ( 3.622 2.091 6.790) 7.975 7.456 ( -6.952 -4.014 4.580) 9.242 7.484 ( -4.182 -2.415 11.703) 12.660 7.585 ( 1.747 1.008 -2.379) 3.119 7.629 ( -0.334 -0.193 -11.284) 11.291 7.734 ( 2.628 1.517 1.673) 3.466 7.846 ( -3.021 -1.744 -2.755) 4.446 7.933 ( 1.147 0.662 1.352) 1.893 7.984 ( -3.247 -1.874 3.545) 5.159 8.137 ( 4.519 2.609 -0.729) 5.269 8.256 ( 8.620 4.977 4.711) 11.012 8.360 ( 2.292 1.323 -1.802) 3.201 8.482 ( 5.812 3.355 -12.135) 13.867 8.622 ( -5.712 -3.298 11.506) 13.262 8.833 ( 2.837 1.638 0.314) 3.290 9.071 ( -5.285 -3.051 5.518) 8.227 9.117 ( -3.615 -2.087 9.448) 10.329 9.241 ( -1.522 -0.879 7.954) 8.146 9.268 ( 0.151 0.087 10.335) 10.337 9.800 ( -1.096 -0.633 -27.104) 27.133 10.400 ( -11.329 -6.541 4.034) 13.690 10.575 ( -0.376 -0.217 5.567) 5.584 10.776 ( 2.632 1.520 6.689) 7.347 10.991 ( 5.404 3.120 -7.490) 9.749 11.052 ( -0.581 -0.335 1.873) 1.989 11.066 ( 1.975 1.140 1.742) 2.870 11.199 ( 1.703 0.983 -9.186) 9.395 11.368 ( 3.648 2.106 -3.884) 5.730 11.526 ( 10.740 6.201 -12.805) 17.825 11.843 ( -2.081 -1.202 -5.301) 5.820 12.121 ( -2.794 -1.613 -7.646) 8.299 12.166 ( -0.019 -0.011 -7.349) 7.349 12.306 ( 0.469 0.271 -1.524) 1.617 12.320 ( 1.176 0.679 -3.364) 3.628 12.397 ( 1.378 0.796 0.405) 1.642 12.790 ( -0.964 -0.557 -3.199) 3.388 13.943 ( 0.035 0.020 19.834) 19.834 14.520 ( -16.101 -9.296 31.180) 36.302 14.721 ( -2.279 -1.316 3.743) 4.575 14.807 ( 3.263 1.884 3.831) 5.373 14.938 ( -9.797 -5.656 6.535) 13.064 15.019 ( -4.335 -2.503 6.828) 8.466 15.175 ( -2.584 -1.492 -1.971) 3.576 15.280 ( 5.144 2.970 -1.868) 6.226 15.702 ( -6.463 -3.732 10.587) 12.953 15.721 ( -4.156 -2.400 18.516) 19.128 15.943 ( 0.942 0.544 25.727) 25.750 15.985 ( 2.391 1.381 19.268) 19.464 18.350 ( 0.176 0.102 -3.852) 3.857 18.375 ( 2.967 1.713 -4.509) 5.663 18.534 ( 7.902 4.562 2.998) 9.604 18.877 (-102.062 -58.926 141.635) 184.254 18.985 ( 0.998 0.576 4.272) 4.424 19.518 ( 0.594 0.343 -8.535) 8.562 19.690 ( -1.153 -0.666 -13.599) 13.664 22.650 ( 11.122 6.421 9.285) 15.847 23.975 ( 18.405 10.626 -27.644) 34.869 24.542 ( -7.107 -4.103 -13.345) 15.667 24.684 ( 2.909 1.679 -9.518) 10.093 25.417 ( -19.737 -11.395 21.509) 31.337 27.371 ( 1.660 0.958 1.402) 2.374 28.088 ( -6.463 -3.732 0.632) 7.490 28.190 ( 0.817 0.472 0.835) 1.260 28.314 ( -1.369 -0.791 -1.014) 1.879 29.133 ( 23.125 13.351 -27.444) 38.291 29.454 ( 1.810 1.045 -3.127) 3.762 29.663 ( 14.799 8.544 -3.829) 17.513 30.269 ( 11.636 6.718 -3.420) 13.865 31.003 ( -5.435 -3.138 3.463) 7.168 31.024 ( -3.180 -1.836 3.212) 4.879 31.388 ( -0.914 -0.528 -4.104) 4.238 31.616 ( 10.521 6.074 -12.401) 17.360 31.746 ( 1.588 0.917 3.556) 4.001 32.562 ( -5.490 -3.170 -1.847) 6.603 ======================= Grid point 45 (10/28) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -8.591 -4.960 10.605) 14.521 1.180 ( 5.369 3.100 8.721) 10.700 1.540 ( -16.451 -9.498 3.229) 19.268 1.617 ( -4.075 -2.353 27.424) 27.824 1.947 ( -7.082 -4.089 -0.414) 8.189 2.036 ( 3.759 2.170 37.777) 38.026 2.199 ( 2.015 1.163 48.640) 48.696 2.421 ( -3.525 -2.035 29.384) 29.665 2.510 ( 5.471 3.159 6.591) 9.130 2.622 ( 4.927 2.844 25.663) 26.286 2.682 ( -0.422 -0.244 1.915) 1.976 2.780 ( 2.031 1.173 4.217) 4.826 2.868 ( -2.913 -1.682 1.655) 3.748 2.892 ( -0.683 -0.394 1.669) 1.846 2.967 ( 2.322 1.340 2.488) 3.658 2.986 ( 0.034 0.020 2.189) 2.189 3.071 ( -0.402 -0.232 3.013) 3.049 3.131 ( 1.043 0.602 0.495) 1.302 3.208 ( 2.169 1.252 7.836) 8.226 3.248 ( -1.422 -0.821 0.242) 1.660 3.335 ( 0.765 0.442 8.618) 8.663 3.410 ( 1.805 1.042 6.085) 6.432 3.602 ( 0.468 0.270 8.782) 8.799 3.688 ( 0.271 0.157 0.340) 0.462 3.862 ( 1.413 0.816 1.220) 2.037 3.926 ( -5.560 -3.210 2.799) 7.004 3.970 ( 7.722 4.458 -4.263) 9.884 4.024 ( -4.805 -2.774 4.753) 7.306 4.208 ( 2.707 1.563 0.880) 3.247 4.311 ( -0.496 -0.287 3.070) 3.123 4.367 ( -1.295 -0.748 -2.081) 2.563 4.561 ( 0.376 0.217 7.627) 7.639 4.692 ( 0.244 0.141 2.707) 2.722 4.704 ( 7.456 4.305 1.274) 8.703 4.826 ( -1.640 -0.947 -0.327) 1.922 5.000 ( -3.378 -1.950 1.788) 4.290 5.057 ( 4.206 2.428 0.059) 4.857 5.164 ( 5.365 3.098 2.809) 6.802 5.207 ( 0.379 0.219 5.640) 5.657 5.337 ( -2.643 -1.526 -1.423) 3.367 5.472 ( 0.697 0.402 0.905) 1.211 5.509 ( 4.694 2.710 0.318) 5.430 5.700 ( -3.534 -2.040 8.522) 9.449 5.953 ( -3.138 -1.812 0.606) 3.674 6.200 ( -5.456 -3.150 -6.560) 9.095 6.448 ( -9.653 -5.573 17.360) 20.630 6.464 ( -1.869 -1.079 -2.108) 3.017 6.578 ( 2.603 1.503 -0.626) 3.070 6.839 ( -0.746 -0.431 1.714) 1.918 6.926 ( -1.840 -1.062 -5.621) 6.010 7.060 ( 3.985 2.301 8.431) 9.605 7.224 ( 1.554 0.897 -3.331) 3.784 7.302 ( -2.307 -1.332 -3.651) 4.520 7.381 ( -2.263 -1.307 4.854) 5.513 7.498 ( 3.134 1.810 1.238) 3.825 7.650 ( 0.334 0.193 -10.820) 10.827 7.687 ( 3.949 2.280 1.534) 4.811 7.711 ( -0.338 -0.195 1.618) 1.664 7.805 ( -0.634 -0.366 -10.334) 10.360 7.890 ( -2.140 -1.235 3.752) 4.492 7.998 ( 2.065 1.192 -3.835) 4.516 8.238 ( 2.086 1.204 -1.725) 2.962 8.327 ( -0.995 -0.574 -14.659) 14.704 8.420 ( 1.539 0.888 6.956) 7.179 8.472 ( -3.841 -2.218 -12.952) 13.691 8.727 ( 9.773 5.643 14.647) 18.490 8.854 ( 0.064 0.037 -0.894) 0.897 9.029 ( -0.164 -0.095 8.117) 8.120 9.112 ( 2.911 1.681 12.235) 12.688 9.215 ( 1.150 0.664 7.390) 7.508 9.238 ( -1.790 -1.034 13.908) 14.061 9.615 ( -11.012 -6.358 -11.885) 17.406 10.104 ( -11.914 -6.879 2.630) 14.007 10.579 ( 0.776 0.448 0.909) 1.276 10.792 ( -0.679 -0.392 6.773) 6.818 11.040 ( 0.983 0.567 -1.585) 1.950 11.048 ( 0.372 0.215 0.043) 0.432 11.175 ( 3.976 2.295 -6.600) 8.040 11.312 ( 6.207 3.584 -11.405) 13.470 11.483 ( 5.215 3.011 -5.955) 8.469 11.687 ( 1.107 0.639 -11.593) 11.664 11.817 ( 0.136 0.079 -7.263) 7.265 12.020 ( -4.569 -2.638 -8.130) 9.692 12.119 ( -2.949 -1.703 -4.680) 5.788 12.346 ( 2.025 1.169 -2.638) 3.525 12.376 ( 3.022 1.744 -3.084) 4.656 12.442 ( 1.875 1.082 -3.646) 4.240 12.763 ( -0.911 -0.526 -3.890) 4.030 13.927 ( -2.331 -1.346 27.064) 27.198 14.116 ( -12.708 -7.337 38.666) 41.357 14.560 ( -10.665 -6.157 4.578) 13.138 14.746 ( -1.966 -1.135 4.411) 4.961 14.866 ( -2.580 -1.490 4.369) 5.289 14.957 ( 1.686 0.973 6.138) 6.440 15.063 ( -5.848 -3.376 -1.126) 6.846 15.389 ( 3.307 1.909 -2.424) 4.523 15.567 ( -4.419 -2.551 1.263) 5.257 15.664 ( 0.635 0.367 3.956) 4.024 15.982 ( 1.539 0.889 36.054) 36.097 16.050 ( 2.806 1.620 32.993) 33.152 17.364 ( -29.905 -17.265 113.551) 118.685 18.375 ( 0.604 0.349 -5.879) 5.920 18.454 ( 2.854 1.648 -5.331) 6.268 18.738 ( 7.254 4.188 2.377) 8.707 19.155 ( 6.746 3.895 -3.553) 8.562 19.529 ( -0.020 -0.012 -8.861) 8.861 19.656 ( -1.310 -0.756 -10.475) 10.584 22.973 ( 13.413 7.744 7.448) 17.185 24.106 ( -0.826 -0.477 -20.631) 20.653 24.336 ( -9.740 -5.623 -13.589) 17.639 24.765 ( 3.187 1.840 -7.429) 8.290 25.101 ( -7.619 -4.399 14.925) 17.326 27.435 ( 3.312 1.912 0.928) 3.935 27.925 ( -6.119 -3.533 -0.049) 7.066 28.212 ( 0.804 0.464 0.539) 1.074 28.279 ( -1.213 -0.700 -0.536) 1.499 29.451 ( 5.993 3.460 -18.092) 19.370 29.499 ( 1.640 0.947 -6.110) 6.397 30.008 ( 15.977 9.224 4.928) 19.096 30.558 ( 8.598 4.964 -3.866) 10.655 30.806 ( -10.149 -5.860 4.825) 12.674 30.940 ( -3.065 -1.770 3.986) 5.330 31.364 ( -0.867 -0.501 -5.068) 5.166 31.738 ( 1.252 0.723 -2.581) 2.958 31.847 ( 5.480 3.164 2.150) 6.683 32.388 ( -7.788 -4.496 -6.773) 11.257 ======================= Grid point 46 (11/28) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 0.000 9.539) 9.539 1.272 ( 0.000 0.000 1.911) 1.911 1.295 ( 0.000 0.000 7.607) 7.607 1.600 ( 0.000 0.000 27.880) 27.880 1.850 ( 0.000 0.000 1.683) 1.683 2.071 ( 0.000 0.000 39.581) 39.581 2.237 ( 0.000 0.000 58.775) 58.775 2.365 ( 0.000 0.000 27.330) 27.330 2.471 ( 0.000 0.000 5.566) 5.566 2.650 ( 0.000 0.000 5.223) 5.223 2.737 ( 0.000 0.000 1.398) 1.398 2.816 ( -0.000 -0.000 0.155) 0.155 2.891 ( 0.000 0.000 -0.742) 0.742 2.918 ( 0.000 0.000 2.788) 2.788 2.994 ( 0.000 0.000 2.989) 2.989 3.023 ( 0.000 0.000 8.337) 8.337 3.034 ( -0.000 -0.000 -3.863) 3.863 3.147 ( 0.000 0.000 -3.396) 3.396 3.257 ( 0.000 0.000 -0.744) 0.744 3.311 ( 0.000 0.000 6.209) 6.209 3.313 ( -0.000 -0.000 9.515) 9.515 3.454 ( 0.000 0.000 14.579) 14.579 3.595 ( 0.000 0.000 7.194) 7.194 3.695 ( 0.000 0.000 8.769) 8.769 3.749 ( 0.000 0.000 11.473) 11.473 3.902 ( 0.000 0.000 -4.117) 4.117 3.943 ( 0.000 0.000 -5.296) 5.296 4.063 ( 0.000 0.000 -1.377) 1.377 4.263 ( 0.000 0.000 2.763) 2.763 4.309 ( 0.000 0.000 -4.676) 4.676 4.408 ( 0.000 0.000 -1.546) 1.546 4.480 ( 0.000 0.000 11.684) 11.684 4.704 ( 0.000 0.000 1.314) 1.314 4.819 ( 0.000 0.000 -0.901) 0.901 4.853 ( 0.000 0.000 4.810) 4.810 4.945 ( 0.000 0.000 6.184) 6.184 5.096 ( 0.000 0.000 0.009) 0.009 5.188 ( 0.000 0.000 6.380) 6.380 5.295 ( 0.000 0.000 1.154) 1.154 5.312 ( 0.000 0.000 1.334) 1.334 5.531 ( 0.000 0.000 6.085) 6.085 5.552 ( -0.000 -0.000 -0.023) 0.023 5.677 ( 0.000 0.000 6.444) 6.444 5.847 ( 0.000 0.000 -6.234) 6.234 6.149 ( 0.000 0.000 -3.244) 3.244 6.299 ( 0.000 0.000 23.030) 23.030 6.416 ( 0.000 0.000 -1.103) 1.103 6.651 ( 0.000 0.000 2.720) 2.720 6.793 ( 0.000 0.000 -1.729) 1.729 6.871 ( 0.000 0.000 -2.170) 2.170 7.084 ( 0.000 0.000 14.829) 14.829 7.255 ( 0.000 0.000 -8.093) 8.093 7.277 ( -0.000 -0.000 -6.825) 6.825 7.394 ( -0.000 -0.000 0.454) 0.454 7.567 ( 0.000 0.000 -7.242) 7.242 7.581 ( 0.000 0.000 -4.550) 4.550 7.730 ( 0.000 0.000 4.887) 4.887 7.752 ( 0.000 0.000 -4.426) 4.426 7.833 ( 0.000 0.000 3.095) 3.095 7.846 ( -0.000 -0.000 -6.309) 6.309 8.026 ( 0.000 0.000 -6.993) 6.993 8.219 ( 0.000 0.000 -6.762) 6.762 8.345 ( 0.000 0.000 -14.795) 14.795 8.400 ( 0.000 0.000 -1.255) 1.255 8.437 ( 0.000 0.000 -3.614) 3.614 8.857 ( 0.000 0.000 10.233) 10.233 8.879 ( 0.000 0.000 -1.203) 1.203 9.025 ( 0.000 0.000 9.587) 9.587 9.165 ( 0.000 0.000 13.909) 13.909 9.206 ( 0.000 0.000 8.555) 8.555 9.297 ( 0.000 0.000 11.212) 11.212 9.413 ( -0.000 -0.000 0.765) 0.765 9.923 ( 0.000 0.000 0.584) 0.584 10.595 ( 0.000 0.000 -2.610) 2.610 10.778 ( 0.000 0.000 8.511) 8.511 11.053 ( 0.000 0.000 -4.766) 4.766 11.060 ( 0.000 0.000 1.750) 1.750 11.225 ( 0.000 0.000 -7.660) 7.660 11.412 ( 0.000 0.000 -12.075) 12.075 11.564 ( 0.000 0.000 -6.364) 6.364 11.681 ( 0.000 0.000 -10.811) 10.811 11.802 ( -0.000 -0.000 -5.647) 5.647 11.957 ( 0.000 0.000 -7.238) 7.238 12.074 ( 0.000 0.000 -2.929) 2.929 12.374 ( 0.000 0.000 -3.768) 3.768 12.432 ( 0.000 0.000 -4.138) 4.138 12.456 ( 0.000 0.000 -3.285) 3.285 12.755 ( 0.000 0.000 -4.959) 4.959 13.842 ( 0.000 0.000 39.671) 39.671 14.003 ( 0.000 0.000 28.829) 28.829 14.403 ( 0.000 0.000 3.533) 3.533 14.735 ( 0.000 0.000 5.506) 5.506 14.813 ( 0.000 0.000 2.617) 2.617 14.974 ( 0.000 0.000 -0.404) 0.404 14.995 ( 0.000 0.000 6.844) 6.844 15.462 ( 0.000 0.000 -1.482) 1.482 15.475 ( -0.000 -0.000 -2.776) 2.776 15.691 ( 0.000 0.000 1.395) 1.395 16.001 ( 0.000 0.000 37.401) 37.401 16.094 ( 0.000 0.000 37.109) 37.109 17.031 ( 0.000 0.000 95.560) 95.560 18.383 ( 0.000 0.000 -6.947) 6.947 18.492 ( 0.000 0.000 -5.678) 5.678 18.833 ( 0.000 0.000 2.192) 2.192 19.251 ( 0.000 0.000 -3.244) 3.244 19.520 ( 0.000 0.000 -9.741) 9.741 19.640 ( 0.000 0.000 -8.294) 8.294 23.171 ( 0.000 0.000 6.094) 6.094 24.126 ( 0.000 0.000 -24.425) 24.425 24.136 ( -0.000 -0.000 -6.206) 6.206 24.811 ( 0.000 0.000 -6.050) 6.050 25.011 ( 0.000 0.000 10.397) 10.397 27.490 ( 0.000 0.000 0.664) 0.664 27.836 ( 0.000 0.000 -0.235) 0.235 28.223 ( 0.000 0.000 0.395) 0.395 28.264 ( 0.000 0.000 -0.324) 0.324 29.504 ( 0.000 0.000 -6.190) 6.190 29.531 ( 0.000 0.000 -16.357) 16.357 30.342 ( 0.000 0.000 7.818) 7.818 30.511 ( 0.000 0.000 -0.499) 0.499 30.708 ( 0.000 0.000 1.763) 1.763 30.899 ( 0.000 0.000 4.364) 4.364 31.353 ( 0.000 0.000 -5.727) 5.727 31.751 ( 0.000 0.000 -1.261) 1.261 31.934 ( 0.000 0.000 10.587) 10.587 32.265 ( 0.000 0.000 -13.954) 13.954 ======================= Grid point 51 (12/28) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -3.509 -6.078 20.526) 21.692 1.295 ( 5.405 9.362 12.520) 16.541 1.789 ( -3.664 -6.347 16.133) 17.720 1.813 ( -8.145 -14.108 -0.723) 16.306 1.905 ( -2.244 -3.887 11.154) 12.023 1.926 ( 1.945 3.369 24.130) 24.442 2.156 ( 4.932 8.542 38.741) 39.977 2.304 ( -2.194 -3.800 42.157) 42.384 2.516 ( 2.019 3.497 28.757) 29.039 2.636 ( -1.542 -2.671 4.244) 5.246 2.680 ( -1.014 -1.756 12.450) 12.614 2.724 ( -1.611 -2.790 3.657) 4.874 2.891 ( -1.297 -2.246 3.837) 4.631 2.916 ( -0.120 -0.209 -0.111) 0.265 2.978 ( 0.361 0.626 9.392) 9.419 2.981 ( 1.515 2.624 -3.308) 4.486 3.079 ( -0.563 -0.976 3.247) 3.437 3.124 ( 0.670 1.161 4.227) 4.434 3.242 ( 0.064 0.111 2.858) 2.861 3.286 ( -0.666 -1.154 10.455) 10.540 3.310 ( 0.200 0.346 5.698) 5.712 3.324 ( -1.507 -2.610 0.549) 3.063 3.585 ( 0.148 0.257 9.521) 9.526 3.687 ( -0.192 -0.332 -2.284) 2.316 3.847 ( 3.027 5.242 -0.124) 6.055 3.914 ( 4.563 7.903 -5.224) 10.515 3.956 ( -2.121 -3.674 4.524) 6.202 4.115 ( -2.225 -3.854 3.127) 5.439 4.159 ( -0.520 -0.900 6.715) 6.795 4.276 ( 0.095 0.165 3.803) 3.808 4.355 ( -1.577 -2.732 -4.282) 5.318 4.618 ( 7.426 12.862 4.712) 15.582 4.644 ( -3.656 -6.333 3.504) 8.108 4.684 ( 3.646 6.314 0.586) 7.315 4.899 ( -1.583 -2.741 -0.094) 3.167 4.932 ( 0.057 0.098 1.108) 1.114 5.088 ( 2.560 4.434 -1.223) 5.264 5.119 ( -0.408 -0.707 5.561) 5.620 5.211 ( 0.629 1.089 4.480) 4.653 5.367 ( -2.031 -3.518 -0.607) 4.108 5.443 ( 5.181 8.974 -0.647) 10.382 5.509 ( -1.909 -3.306 0.614) 3.867 5.792 ( -0.431 -0.746 3.078) 3.197 5.928 ( -1.569 -2.717 3.478) 4.684 6.232 ( -4.511 -7.812 -5.696) 10.669 6.461 ( -0.529 -0.917 -2.726) 2.924 6.534 ( -5.779 -10.010 16.860) 20.442 6.555 ( 0.042 0.073 0.629) 0.634 6.820 ( -1.987 -3.441 -0.601) 4.019 6.865 ( 1.960 3.394 -0.175) 3.923 7.080 ( 3.933 6.813 -1.927) 8.099 7.208 ( 0.984 1.705 -4.486) 4.899 7.317 ( -4.369 -7.568 9.456) 12.876 7.404 ( -0.628 -1.088 7.007) 7.119 7.476 ( 1.420 2.460 -1.592) 3.256 7.650 ( 2.729 4.727 -10.394) 11.740 7.653 ( -1.912 -3.312 -6.414) 7.468 7.696 ( -0.242 -0.419 2.800) 2.842 7.833 ( 0.744 1.289 -8.613) 8.741 7.933 ( 0.017 0.030 -1.269) 1.269 8.034 ( -0.290 -0.501 -4.711) 4.747 8.149 ( 4.279 7.412 7.949) 11.681 8.320 ( 1.117 1.935 -13.420) 13.605 8.452 ( -1.869 -3.237 -11.964) 12.534 8.559 ( 6.049 10.476 15.393) 19.578 8.595 ( -0.762 -1.319 2.955) 3.325 8.870 ( 0.591 1.024 0.472) 1.273 9.032 ( -0.571 -0.989 13.495) 13.544 9.063 ( 0.036 0.062 6.996) 6.997 9.193 ( -1.600 -2.771 7.646) 8.289 9.265 ( -0.343 -0.594 13.190) 13.207 9.685 ( -5.900 -10.220 -15.880) 19.785 10.228 ( -5.087 -8.811 2.072) 10.383 10.523 ( -2.068 -3.582 2.279) 4.723 10.798 ( 0.018 0.031 6.495) 6.495 11.036 ( 0.558 0.967 0.667) 1.301 11.057 ( 0.415 0.718 0.635) 1.044 11.163 ( 4.287 7.425 -7.278) 11.247 11.257 ( 2.471 4.280 -12.576) 13.513 11.457 ( 3.252 5.632 -4.105) 7.691 11.666 ( 2.329 4.033 -13.907) 14.666 11.815 ( -0.385 -0.668 -6.382) 6.429 12.046 ( -3.190 -5.525 -8.112) 10.320 12.139 ( -1.380 -2.390 -5.487) 6.141 12.342 ( 1.581 2.738 -1.890) 3.683 12.349 ( 1.362 2.360 -3.235) 4.230 12.430 ( 1.220 2.113 -2.920) 3.806 12.776 ( -0.208 -0.361 -3.684) 3.708 13.939 ( -0.333 -0.577 23.230) 23.239 14.211 ( -9.655 -16.723 40.402) 44.779 14.631 ( -4.249 -7.359 4.406) 9.572 14.774 ( -4.113 -7.123 4.579) 9.414 14.836 ( -2.366 -4.098 4.211) 6.334 14.968 ( 1.286 2.227 6.736) 7.210 15.076 ( -4.298 -7.444 -1.543) 8.733 15.400 ( 3.409 5.905 -2.360) 7.215 15.545 ( -3.729 -6.459 2.050) 7.735 15.698 ( -0.515 -0.892 6.149) 6.235 15.968 ( 1.353 2.344 35.799) 35.901 16.037 ( 1.622 2.810 30.212) 30.386 17.603 ( -24.805 -42.963 123.987) 133.544 18.407 ( 1.326 2.297 -5.903) 6.471 18.408 ( 1.535 2.659 -4.770) 5.673 18.682 ( 4.547 7.876 2.684) 9.482 19.111 ( 4.498 7.791 -3.762) 9.752 19.529 ( 0.326 0.565 -8.400) 8.426 19.662 ( -1.134 -1.964 -11.551) 11.771 22.904 ( 9.370 16.229 7.970) 20.364 24.093 ( -0.454 -0.786 -21.476) 21.495 24.391 ( -5.804 -10.053 -14.249) 18.378 24.746 ( 2.157 3.736 -7.668) 8.798 25.147 ( -6.431 -11.138 16.730) 21.102 27.418 ( 2.137 3.701 1.048) 4.400 27.963 ( -4.170 -7.223 0.172) 8.343 28.208 ( 0.613 1.062 0.560) 1.348 28.284 ( -1.000 -1.732 -0.598) 2.088 29.403 ( 5.304 9.186 -20.222) 22.835 29.493 ( 1.271 2.202 -4.683) 5.328 29.907 ( 8.441 14.620 4.004) 17.351 30.522 ( 8.125 14.073 -5.855) 17.273 30.900 ( -3.952 -6.845 4.678) 9.184 30.932 ( -3.355 -5.811 3.469) 7.554 31.345 ( -1.899 -3.289 -5.038) 6.308 31.769 ( 3.551 6.151 -7.793) 10.544 31.777 ( 1.311 2.271 4.743) 5.420 32.434 ( -4.854 -8.408 -4.642) 10.762 ======================= Grid point 52 (13/28) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 12.119 10.876 11.322) 19.833 1.272 ( -13.940 -0.911 3.188) 14.329 1.448 ( -13.977 1.571 2.739) 14.329 1.653 ( -3.171 -4.936 16.997) 17.981 1.757 ( -0.899 -7.253 13.520) 15.369 2.060 ( 3.953 -2.202 33.570) 33.873 2.219 ( 1.306 0.924 53.259) 53.283 2.313 ( 6.498 -7.561 31.989) 33.506 2.556 ( -1.874 1.085 11.821) 12.018 2.593 ( -6.722 2.225 5.615) 9.037 2.679 ( 5.423 -0.604 2.741) 6.106 2.796 ( 4.960 0.705 3.147) 5.916 2.882 ( 1.433 1.262 2.970) 3.531 2.907 ( -0.132 1.292 0.489) 1.388 3.002 ( -0.769 -0.019 -0.164) 0.787 3.013 ( 1.048 1.825 5.629) 6.010 3.088 ( -2.979 1.657 3.059) 4.580 3.153 ( -0.077 1.047 -0.255) 1.081 3.224 ( 1.853 -1.832 0.653) 2.686 3.241 ( 2.402 -0.929 4.181) 4.910 3.302 ( 1.189 -3.662 3.815) 5.420 3.391 ( 4.815 0.852 12.816) 13.718 3.582 ( -0.057 -1.355 10.885) 10.969 3.652 ( -2.231 -4.522 3.209) 5.977 3.843 ( -6.195 -0.907 6.884) 9.306 3.904 ( 0.949 -1.464 -1.658) 2.407 3.948 ( -0.462 -1.572 -1.526) 2.239 4.070 ( -0.913 0.896 -4.352) 4.536 4.181 ( 4.576 -3.598 0.919) 5.893 4.287 ( -2.245 -2.662 2.342) 4.197 4.358 ( 6.746 4.810 6.011) 10.236 4.519 ( -5.144 -1.642 2.510) 5.954 4.795 ( -0.275 6.066 -1.113) 6.174 4.821 ( -1.389 -0.401 1.517) 2.096 4.912 ( 3.515 5.123 7.531) 9.763 4.946 ( 1.899 10.602 3.688) 11.385 5.138 ( -2.857 3.445 -0.125) 4.477 5.214 ( -0.211 0.282 4.106) 4.121 5.257 ( 5.984 2.811 2.024) 6.914 5.322 ( -1.322 0.050 1.706) 2.158 5.544 ( 2.792 4.824 0.103) 5.575 5.568 ( 0.631 2.809 -1.556) 3.272 5.758 ( -5.095 5.421 7.510) 10.571 5.857 ( -2.565 -5.528 -2.240) 6.492 6.075 ( 0.970 -8.054 -1.297) 8.215 6.314 ( -5.290 -6.469 24.011) 25.424 6.399 ( -1.511 -4.674 -0.689) 4.960 6.598 ( 3.310 -0.085 -0.014) 3.311 6.761 ( 1.356 -3.288 0.858) 3.659 6.864 ( -1.231 -3.756 0.091) 3.953 7.077 ( -3.281 -4.548 15.548) 16.528 7.236 ( 1.107 0.919 -2.683) 3.045 7.262 ( 0.801 -0.763 -3.856) 4.012 7.398 ( 0.540 0.426 -0.124) 0.699 7.519 ( 2.703 -0.086 -6.810) 7.327 7.591 ( -0.801 -2.557 -8.530) 8.941 7.715 ( 1.643 2.229 0.474) 2.809 7.765 ( -1.064 4.509 -5.044) 6.849 7.832 ( 1.044 2.161 -6.797) 7.208 7.937 ( -3.527 0.967 -9.563) 10.238 8.041 ( 1.665 3.340 -8.019) 8.845 8.270 ( -1.234 0.256 -5.095) 5.248 8.354 ( -0.318 5.924 -10.838) 12.356 8.413 ( -0.369 1.048 -11.841) 11.893 8.556 ( -5.321 7.465 9.191) 12.981 8.714 ( 6.459 -4.169 0.148) 7.689 8.909 ( 3.894 0.667 15.314) 15.816 8.969 ( -2.682 -7.668 9.751) 12.691 9.113 ( 5.050 2.934 11.420) 12.827 9.216 ( -0.081 0.190 7.336) 7.339 9.246 ( 2.470 0.011 13.217) 13.446 9.438 ( -7.093 -9.796 -1.054) 12.140 10.063 ( -8.430 3.932 -0.446) 9.312 10.469 ( 4.172 -9.721 -2.197) 10.804 10.790 ( -0.638 0.307 8.109) 8.140 11.061 ( 0.557 1.164 1.613) 2.065 11.074 ( -0.049 1.280 -0.322) 1.321 11.280 ( -0.830 6.822 -11.671) 13.544 11.369 ( 4.631 1.507 -13.091) 13.967 11.568 ( 2.129 4.070 -5.295) 7.009 11.684 ( -0.317 -0.169 -9.066) 9.073 11.805 ( -0.737 -1.031 -6.626) 6.746 11.923 ( -1.474 -6.194 -7.294) 9.682 12.091 ( -1.413 -0.622 -3.097) 3.460 12.389 ( 0.203 2.386 -3.397) 4.156 12.414 ( 2.501 1.726 -3.457) 4.603 12.456 ( -0.227 -0.206 -3.988) 3.999 12.783 ( -0.474 2.324 -5.000) 5.534 13.890 ( -4.958 -1.486 35.673) 36.047 13.969 ( -0.227 -5.827 32.862) 33.376 14.461 ( -5.749 -2.010 3.627) 7.088 14.670 ( -0.007 -4.974 4.757) 6.883 14.736 ( 1.549 -8.602 3.490) 9.411 14.916 ( -1.108 -8.691 -0.827) 8.801 15.047 ( 0.131 5.103 6.905) 8.587 15.454 ( -0.224 2.095 -2.080) 2.961 15.489 ( -0.064 -1.997 -1.515) 2.508 15.709 ( 0.130 2.431 0.012) 2.435 16.019 ( 0.303 2.818 38.257) 38.362 16.089 ( 1.268 1.282 36.646) 36.690 17.058 ( -7.677 -10.057 95.995) 96.825 18.425 ( -1.567 3.616 -7.011) 8.043 18.479 ( 2.048 0.721 -6.166) 6.538 18.812 ( 2.815 2.276 2.673) 4.500 19.259 ( 2.586 5.285 -3.519) 6.856 19.532 ( -0.795 0.415 -8.738) 8.784 19.621 ( 0.027 -2.575 -8.816) 9.185 23.245 ( 4.605 17.412 5.946) 18.967 24.026 ( 0.948 -9.399 -11.090) 14.568 24.150 ( -5.392 -9.286 -18.396) 21.301 24.819 ( 1.185 3.100 -4.699) 5.753 24.987 ( -1.572 -5.425 8.641) 10.323 27.515 ( 1.624 5.740 0.626) 5.998 27.818 ( -2.436 -6.506 0.015) 6.947 28.226 ( 0.186 0.683 0.241) 0.747 28.255 ( -0.190 -1.204 -0.180) 1.232 29.516 ( 0.758 2.662 -10.822) 11.170 29.532 ( 0.891 1.616 -11.065) 11.218 30.262 ( 11.619 13.563 6.349) 18.955 30.649 ( -10.804 -2.092 1.234) 11.073 30.790 ( -0.443 9.463 -1.002) 9.526 30.843 ( 1.231 -6.862 4.136) 8.106 31.273 ( 1.527 -7.872 -6.343) 10.224 31.800 ( -1.864 4.444 2.329) 5.353 31.895 ( 4.556 1.230 6.235) 7.819 32.256 ( -3.554 -7.210 -11.407) 13.955 ======================= Grid point 58 (14/28) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -4.825 -8.357 0.657) 9.672 1.188 ( 4.825 8.357 0.657) 9.672 1.519 ( -1.407 -2.437 1.164) 3.045 1.519 ( 1.407 2.437 1.164) 3.045 1.675 ( -0.000 -0.000 34.353) 34.353 1.901 ( -0.000 -0.000 20.914) 20.914 2.233 ( -0.239 -0.414 56.122) 56.124 2.233 ( 0.239 0.414 56.122) 56.124 2.626 ( -0.151 -0.261 2.144) 2.165 2.626 ( 0.151 0.261 2.144) 2.165 2.709 ( -0.000 -0.000 0.664) 0.664 2.799 ( -0.000 -0.000 4.717) 4.717 2.921 ( -1.427 -2.471 4.483) 5.314 2.921 ( 1.427 2.471 4.483) 5.314 2.934 ( 0.000 0.000 -3.985) 3.985 3.094 ( -0.000 -0.000 -0.510) 0.510 3.105 ( -1.154 -1.998 5.610) 6.066 3.105 ( 1.154 1.998 5.610) 6.066 3.206 ( -0.711 -1.231 -1.202) 1.861 3.206 ( 0.711 1.231 -1.202) 1.861 3.237 ( -0.000 -0.000 2.640) 2.640 3.496 ( -3.762 -6.516 12.252) 14.378 3.496 ( 3.762 6.516 12.252) 14.378 3.567 ( -0.000 -0.000 11.903) 11.903 3.852 ( -1.175 -2.035 1.567) 2.824 3.852 ( 1.175 2.035 1.567) 2.824 3.961 ( -0.000 -0.000 -2.779) 2.779 4.095 ( -1.630 -2.823 -5.185) 6.125 4.095 ( 1.630 2.823 -5.185) 6.125 4.249 ( -0.000 -0.000 13.088) 13.088 4.488 ( -2.136 -3.700 0.167) 4.276 4.488 ( 2.136 3.700 0.167) 4.276 4.810 ( -0.333 -0.577 4.696) 4.743 4.810 ( 0.333 0.577 4.696) 4.743 5.099 ( -4.417 -7.650 1.885) 9.032 5.099 ( 4.417 7.650 1.885) 9.032 5.199 ( 0.000 0.000 1.083) 1.083 5.224 ( -4.099 -7.100 3.910) 9.084 5.224 ( 4.099 7.100 3.910) 9.084 5.313 ( -0.000 -0.000 2.798) 2.798 5.603 ( -0.051 -0.089 -2.940) 2.942 5.603 ( 0.051 0.089 -2.940) 2.942 5.735 ( -0.000 -0.000 -3.881) 3.881 5.923 ( -3.176 -5.501 4.780) 7.950 5.923 ( 3.176 5.501 4.780) 7.950 6.230 ( -0.000 -0.000 29.569) 29.569 6.335 ( -0.000 -0.000 -0.248) 0.248 6.586 ( -0.000 -0.000 -0.771) 0.771 6.770 ( -1.909 -3.306 2.243) 4.427 6.770 ( 1.909 3.306 2.243) 4.427 7.007 ( -0.000 -0.000 16.823) 16.823 7.246 ( -0.555 -0.962 0.842) 1.394 7.246 ( 0.555 0.962 0.842) 1.394 7.399 ( -0.000 -0.000 -0.393) 0.393 7.544 ( -1.119 -1.939 -12.876) 13.069 7.544 ( 1.119 1.939 -12.876) 13.069 7.781 ( -0.837 -1.451 -6.249) 6.470 7.781 ( 0.837 1.451 -6.249) 6.470 7.853 ( -0.000 -0.000 -7.485) 7.485 8.029 ( -2.198 -3.806 -10.233) 11.137 8.029 ( 2.198 3.806 -10.233) 11.137 8.234 ( -0.000 -0.000 -17.959) 17.959 8.430 ( -0.000 -0.000 -14.304) 14.304 8.516 ( -0.000 -0.000 3.180) 3.180 8.664 ( -0.208 -0.361 -1.629) 1.682 8.664 ( 0.208 0.361 -1.629) 1.682 8.849 ( -1.303 -2.257 20.989) 21.150 8.849 ( 1.303 2.257 20.989) 21.150 9.212 ( -0.000 -0.000 18.594) 18.594 9.237 ( -3.471 -6.012 8.318) 10.834 9.237 ( 3.471 6.012 8.318) 10.834 9.254 ( -0.000 -0.000 0.952) 0.952 10.236 ( -5.478 -9.488 -2.765) 11.299 10.236 ( 5.478 9.488 -2.765) 11.299 10.796 ( -0.000 -0.000 8.477) 8.477 11.082 ( -0.258 -0.447 1.416) 1.507 11.082 ( 0.258 0.447 1.416) 1.507 11.378 ( -0.427 -0.739 -14.822) 14.846 11.378 ( 0.427 0.739 -14.822) 14.846 11.617 ( -0.000 -0.000 -4.275) 4.275 11.690 ( -0.000 -0.000 -8.610) 8.610 11.811 ( -1.435 -2.486 -5.655) 6.342 11.811 ( 1.435 2.486 -5.655) 6.342 12.087 ( -0.000 -0.000 -2.505) 2.505 12.429 ( 0.000 0.000 -2.493) 2.493 12.437 ( -0.384 -0.665 -4.233) 4.302 12.437 ( 0.384 0.665 -4.233) 4.302 12.818 ( -0.000 -0.000 -5.444) 5.444 13.888 ( -0.823 -1.426 34.632) 34.671 13.888 ( 0.823 1.426 34.632) 34.671 14.461 ( 0.000 0.000 2.579) 2.579 14.609 ( -0.537 -0.929 4.336) 4.466 14.609 ( 0.537 0.929 4.336) 4.466 14.802 ( -0.000 -0.000 -0.916) 0.916 15.108 ( -0.000 -0.000 7.240) 7.240 15.473 ( -0.376 -0.652 -2.060) 2.193 15.473 ( 0.376 0.652 -2.060) 2.193 15.740 ( -0.000 -0.000 -2.081) 2.081 16.080 ( -1.098 -1.902 38.544) 38.606 16.080 ( 1.098 1.902 38.544) 38.606 16.954 ( -0.000 -0.000 88.910) 88.910 18.480 ( -0.486 -0.841 -7.268) 7.333 18.480 ( 0.486 0.841 -7.268) 7.333 18.833 ( -0.000 -0.000 3.198) 3.198 19.328 ( -0.000 -0.000 -3.474) 3.474 19.561 ( -1.268 -2.197 -8.239) 8.621 19.561 ( 1.268 2.197 -8.239) 8.621 23.664 ( -10.451 -18.102 2.516) 21.053 23.664 ( 10.451 18.102 2.516) 21.053 24.070 ( -0.000 -0.000 -26.408) 26.408 24.891 ( -1.901 -3.292 0.918) 3.911 24.891 ( 1.901 3.292 0.918) 3.911 27.663 ( -3.871 -6.705 0.311) 7.748 27.663 ( 3.871 6.705 0.311) 7.748 28.231 ( -0.000 -0.000 -0.235) 0.235 28.245 ( -0.000 -0.000 0.306) 0.306 29.550 ( -0.099 -0.171 -10.432) 10.434 29.550 ( 0.099 0.171 -10.432) 10.434 30.463 ( 0.000 0.000 8.566) 8.566 30.661 ( -3.407 -5.902 3.086) 7.481 30.661 ( 3.407 5.902 3.086) 7.481 31.053 ( -6.191 -10.724 -6.031) 13.774 31.053 ( 6.191 10.724 -6.031) 13.774 31.886 ( -1.283 -2.222 8.713) 9.083 31.886 ( 1.283 2.222 8.713) 9.083 32.156 ( -0.000 -0.000 -17.538) 17.538 ======================= Grid point 86 (15/28) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -0.000 0.000 19.062) 19.062 1.187 ( 0.000 0.000 19.062) 19.062 1.990 ( -0.000 0.000 -10.648) 10.648 1.990 ( -0.000 0.000 -10.648) 10.648 2.388 ( 0.000 0.000 36.470) 36.470 2.561 ( 0.000 -0.000 22.824) 22.824 2.561 ( 0.000 0.000 22.824) 22.824 2.684 ( 0.000 -0.000 -4.824) 4.824 2.834 ( 0.000 -0.000 7.896) 7.896 2.834 ( 0.000 0.000 7.896) 7.896 2.939 ( -0.000 0.000 -1.222) 1.222 2.998 ( 0.000 0.000 -0.802) 0.802 3.005 ( 0.000 0.000 0.637) 0.637 3.005 ( 0.000 -0.000 0.637) 0.637 3.027 ( -0.000 0.000 -0.745) 0.745 3.152 ( 0.000 0.000 -0.141) 0.141 3.152 ( -0.000 0.000 -0.141) 0.141 3.296 ( 0.000 0.000 0.672) 0.672 3.296 ( -0.000 0.000 0.672) 0.672 3.434 ( 0.000 -0.000 8.310) 8.310 3.529 ( 0.000 0.000 -3.495) 3.495 3.529 ( -0.000 0.000 -3.495) 3.495 3.571 ( 0.000 -0.000 -0.951) 0.951 3.866 ( 0.000 0.000 3.741) 3.741 3.956 ( 0.000 -0.000 -9.163) 9.163 3.984 ( 0.000 -0.000 26.914) 26.914 3.984 ( 0.000 0.000 26.914) 26.914 4.070 ( 0.000 0.000 19.888) 19.888 4.070 ( 0.000 0.000 19.888) 19.888 4.208 ( 0.000 0.000 -2.506) 2.506 4.314 ( 0.000 0.000 -28.531) 28.531 4.568 ( 0.000 0.000 9.123) 9.123 4.568 ( 0.000 0.000 9.123) 9.123 4.746 ( 0.000 0.000 6.876) 6.876 4.963 ( 0.000 0.000 -1.492) 1.492 5.048 ( 0.000 0.000 12.357) 12.357 5.049 ( 0.000 0.000 3.230) 3.230 5.049 ( -0.000 0.000 3.230) 3.230 5.428 ( -0.000 0.000 2.617) 2.617 5.428 ( -0.000 0.000 2.617) 2.617 5.675 ( 0.000 -0.000 -6.079) 6.079 5.675 ( 0.000 0.000 -6.079) 6.079 5.706 ( 0.000 0.000 2.084) 2.084 5.960 ( 0.000 -0.000 -1.505) 1.505 6.379 ( 0.000 0.000 -8.166) 8.166 6.379 ( 0.000 0.000 -8.166) 8.166 6.606 ( 0.000 0.000 -7.283) 7.283 6.613 ( -0.000 0.000 1.495) 1.495 6.613 ( 0.000 0.000 1.495) 1.495 6.795 ( 0.000 0.000 6.184) 6.184 6.795 ( 0.000 0.000 6.184) 6.184 7.031 ( 0.000 0.000 -25.379) 25.379 7.031 ( 0.000 0.000 -25.379) 25.379 7.115 ( 0.000 0.000 -6.272) 6.272 7.426 ( 0.000 -0.000 2.092) 2.092 7.662 ( -0.000 0.000 -18.027) 18.027 7.662 ( 0.000 0.000 -18.027) 18.027 7.963 ( 0.000 0.000 24.251) 24.251 8.038 ( 0.000 0.000 1.141) 1.141 8.038 ( 0.000 0.000 1.141) 1.141 8.177 ( 0.000 0.000 0.411) 0.411 8.177 ( 0.000 0.000 0.411) 0.411 8.375 ( 0.000 0.000 20.220) 20.220 8.375 ( 0.000 0.000 20.220) 20.220 8.378 ( 0.000 0.000 20.875) 20.875 8.756 ( -0.000 0.000 -3.684) 3.684 8.756 ( 0.000 0.000 -3.684) 3.684 9.127 ( 0.000 0.000 -27.580) 27.580 9.294 ( -0.000 0.000 -1.541) 1.541 9.294 ( -0.000 0.000 -1.541) 1.541 9.486 ( 0.000 0.000 13.865) 13.865 9.486 ( -0.000 0.000 13.865) 13.865 10.582 ( -0.000 0.000 -13.156) 13.156 10.828 ( -0.000 0.000 14.029) 14.029 10.828 ( 0.000 0.000 14.029) 14.029 10.914 ( 0.000 -0.000 5.912) 5.912 11.128 ( 0.000 -0.000 -1.249) 1.249 11.134 ( -0.000 0.000 3.388) 3.388 11.134 ( -0.000 0.000 3.388) 3.388 11.226 ( 0.000 0.000 -5.257) 5.257 11.226 ( -0.000 0.000 -5.257) 5.257 11.717 ( 0.000 0.000 -8.296) 8.296 11.957 ( -0.000 0.000 -10.249) 10.249 11.957 ( -0.000 0.000 -10.249) 10.249 12.215 ( -0.000 0.000 -4.197) 4.197 12.215 ( 0.000 0.000 -4.197) 4.197 12.467 ( 0.000 -0.000 4.131) 4.131 12.721 ( 0.000 -0.000 -4.110) 4.110 14.353 ( 0.000 0.000 17.215) 17.215 14.832 ( -0.000 0.000 4.102) 4.102 14.832 ( -0.000 0.000 4.102) 4.102 15.143 ( -0.000 0.000 -3.163) 3.163 15.143 ( 0.000 0.000 -3.163) 3.163 15.222 ( 0.000 -0.000 20.494) 20.494 15.261 ( 0.000 0.000 8.865) 8.865 15.261 ( 0.000 0.000 8.865) 8.865 15.786 ( -0.000 0.000 -7.107) 7.107 15.786 ( -0.000 0.000 -7.107) 7.107 16.859 ( -0.000 0.000 47.639) 47.639 16.859 ( 0.000 0.000 47.639) 47.639 18.191 ( -0.000 0.000 -9.919) 9.919 18.191 ( -0.000 0.000 -9.919) 9.919 18.520 ( 0.000 -0.000 4.815) 4.815 18.783 ( 0.000 0.000 -5.309) 5.309 19.295 ( 0.000 -0.000 -9.668) 9.668 19.349 ( 0.000 -0.000 -15.448) 15.448 22.648 ( 0.000 0.000 9.489) 9.489 22.876 ( 0.000 0.000 24.784) 24.784 22.876 ( 0.000 0.000 24.784) 24.784 24.286 ( 0.000 0.000 -23.229) 23.229 24.286 ( -0.000 0.000 -23.229) 23.229 26.034 ( 0.000 0.000 2.767) 2.767 27.390 ( 0.000 0.000 1.602) 1.602 28.209 ( 0.000 0.000 1.740) 1.740 28.209 ( 0.000 0.000 1.740) 1.740 28.296 ( -0.000 0.000 -2.024) 2.024 28.296 ( 0.000 0.000 -2.024) 2.024 29.338 ( -0.000 0.000 -1.854) 1.854 29.379 ( 0.000 0.000 -2.077) 2.077 30.149 ( 0.000 0.000 0.123) 0.123 31.136 ( 0.000 0.000 3.066) 3.066 31.136 ( -0.000 0.000 3.066) 3.066 31.310 ( -0.000 0.000 -4.061) 4.061 31.310 ( 0.000 0.000 -4.061) 4.061 31.801 ( 0.000 0.000 2.932) 2.932 32.641 ( 0.000 0.000 0.475) 0.475 ======================= Grid point 87 (16/28) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 3.818 2.204 16.194) 16.783 1.306 ( 4.018 2.320 11.446) 12.351 1.899 ( -10.068 -5.813 -6.384) 13.263 1.965 ( -2.297 -1.326 -8.233) 8.650 2.347 ( -9.590 -5.537 22.687) 25.245 2.473 ( 1.289 0.744 20.536) 20.590 2.629 ( 4.071 2.350 21.222) 21.736 2.695 ( 0.606 0.350 -3.040) 3.120 2.739 ( -6.194 -3.576 1.437) 7.295 2.794 ( -3.275 -1.891 6.302) 7.350 2.859 ( 1.006 0.581 8.117) 8.200 2.894 ( -2.423 -1.399 0.424) 2.830 2.909 ( -3.433 -1.982 0.740) 4.032 2.992 ( -2.384 -1.376 1.090) 2.960 3.038 ( -0.139 -0.080 0.753) 0.769 3.130 ( -1.990 -1.149 -0.917) 2.473 3.172 ( 1.931 1.115 0.149) 2.235 3.293 ( -2.684 -1.549 1.677) 3.523 3.362 ( 2.273 1.313 1.795) 3.180 3.415 ( 0.069 0.040 10.033) 10.033 3.596 ( 0.476 0.275 -2.257) 2.323 3.619 ( 5.416 3.127 -0.242) 6.258 3.682 ( 7.046 4.068 -1.740) 8.320 3.812 ( -2.691 -1.554 16.244) 16.538 3.855 ( -1.002 -0.578 1.587) 1.964 4.008 ( 1.544 0.891 25.171) 25.234 4.076 ( 0.436 0.251 15.316) 15.324 4.179 ( -0.642 -0.370 5.354) 5.405 4.215 ( 3.893 2.248 11.131) 12.004 4.239 ( 9.695 5.597 7.329) 13.380 4.283 ( 7.602 4.389 -8.067) 11.922 4.605 ( 2.243 1.295 6.605) 7.095 4.637 ( 4.061 2.345 2.042) 5.115 4.711 ( -2.203 -1.272 8.547) 8.918 4.950 ( -3.489 -2.014 4.589) 6.107 5.028 ( 0.771 0.445 3.468) 3.580 5.054 ( -0.151 -0.087 6.026) 6.028 5.124 ( 4.775 2.757 -1.715) 5.774 5.368 ( -2.062 -1.190 3.491) 4.225 5.390 ( -2.051 -1.184 5.365) 5.864 5.560 ( -7.588 -4.381 3.991) 9.628 5.614 ( -7.145 -4.125 1.175) 8.333 5.725 ( 2.916 1.683 -5.511) 6.458 5.880 ( 1.998 1.154 -5.669) 6.120 6.383 ( 0.479 0.277 -5.356) 5.385 6.433 ( -11.575 -6.683 2.719) 13.639 6.571 ( 5.692 3.286 -6.116) 8.978 6.612 ( 0.577 0.333 0.759) 1.010 6.752 ( -2.104 -1.215 -5.297) 5.828 6.810 ( 5.325 3.074 3.062) 6.869 6.864 ( 11.319 6.535 0.424) 13.077 7.001 ( -0.932 -0.538 -17.343) 17.377 7.038 ( 0.555 0.320 -21.073) 21.083 7.241 ( 6.944 4.009 -13.003) 15.276 7.285 ( -1.814 -1.048 -13.718) 13.878 7.633 ( -2.840 -1.640 -15.199) 15.549 7.759 ( -1.610 -0.929 -1.558) 2.425 7.850 ( -10.232 -5.907 15.367) 19.384 7.969 ( -5.771 -3.332 3.176) 7.382 8.029 ( -3.624 -2.093 5.625) 7.011 8.084 ( 1.091 0.630 13.803) 13.861 8.092 ( -5.822 -3.361 -1.267) 6.841 8.203 ( -0.368 -0.212 -2.607) 2.642 8.415 ( 0.814 0.470 13.990) 14.022 8.665 ( 2.638 1.523 4.501) 5.435 8.715 ( -0.533 -0.308 -2.002) 2.095 8.890 ( 12.247 7.071 12.777) 19.058 9.112 ( 1.430 0.825 -18.423) 18.497 9.243 ( -3.968 -2.291 1.181) 4.732 9.314 ( 1.033 0.596 3.200) 3.415 9.464 ( -2.030 -1.172 5.581) 6.053 9.520 ( 2.793 1.613 11.699) 12.136 10.466 ( -7.747 -4.472 -1.889) 9.142 10.728 ( -6.237 -3.601 6.302) 9.570 10.890 ( 2.673 1.544 3.314) 4.529 10.961 ( 1.260 0.727 7.521) 7.660 11.045 ( -2.584 -1.492 1.606) 3.388 11.134 ( 0.590 0.341 3.353) 3.421 11.151 ( 1.050 0.606 2.655) 2.919 11.261 ( 3.023 1.745 -5.866) 6.826 11.339 ( 6.139 3.544 -6.977) 9.946 11.699 ( -1.215 -0.701 -7.358) 7.490 11.917 ( -3.148 -1.817 -10.187) 10.816 11.958 ( -0.244 -0.141 -10.815) 10.819 12.234 ( 1.636 0.944 -3.743) 4.193 12.238 ( 1.843 1.064 -3.729) 4.293 12.456 ( -0.769 -0.444 3.761) 3.864 12.705 ( -1.222 -0.706 -4.278) 4.505 14.389 ( 2.644 1.527 18.191) 18.445 14.808 ( -2.046 -1.181 4.006) 4.651 14.889 ( 3.261 1.883 4.309) 5.723 15.068 ( -7.920 -4.572 15.245) 17.778 15.110 ( -9.965 -5.753 9.145) 14.698 15.118 ( -2.143 -1.237 -2.454) 3.485 15.178 ( -3.833 -2.213 4.655) 6.424 15.277 ( 2.933 1.694 6.861) 7.651 15.648 ( -8.779 -5.068 -6.316) 11.944 15.716 ( -4.962 -2.865 -5.785) 8.142 16.899 ( 2.752 1.589 46.160) 46.269 16.906 ( 3.207 1.852 47.304) 47.449 18.171 ( -1.587 -0.916 -12.765) 12.896 18.214 ( 1.791 1.034 -11.006) 11.198 18.620 ( 7.390 4.266 4.494) 9.644 18.876 ( 6.836 3.947 -4.852) 9.265 19.310 ( 0.943 0.544 -9.281) 9.345 19.383 ( 2.484 1.434 -12.140) 12.474 21.143 ( -67.876 -39.188 72.857) 107.009 22.996 ( 9.217 5.322 23.297) 25.613 23.588 ( 11.082 6.398 -11.016) 16.885 24.120 ( -7.317 -4.224 -24.344) 25.768 24.350 ( 4.860 2.806 -21.808) 22.519 25.742 ( -16.742 -9.666 9.917) 21.728 27.404 ( 1.289 0.744 1.407) 2.048 28.105 ( -7.643 -4.412 0.852) 8.866 28.215 ( 0.454 0.262 1.433) 1.526 28.285 ( -0.815 -0.470 -1.601) 1.857 28.706 ( 22.646 13.075 -12.061) 28.797 29.385 ( 0.379 0.219 -2.793) 2.827 29.620 ( 18.865 10.892 -1.172) 21.815 30.230 ( 7.860 4.538 -0.822) 9.113 31.085 ( -4.391 -2.535 3.713) 6.284 31.101 ( -2.475 -1.429 3.602) 4.598 31.289 ( -1.619 -0.935 -4.407) 4.787 31.395 ( 5.586 3.225 -8.275) 10.491 31.826 ( 2.169 1.253 3.269) 4.119 32.562 ( -6.299 -3.637 0.745) 7.312 ======================= Grid point 88 (17/28) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -16.564 -9.563 2.429) 19.280 1.378 ( 2.839 1.639 8.340) 8.961 1.536 ( -15.195 -8.773 -0.192) 17.547 1.866 ( -5.436 -3.139 -3.889) 7.385 2.184 ( -0.895 -0.517 20.220) 20.247 2.549 ( 0.760 0.439 12.464) 12.495 2.651 ( 0.466 0.269 3.916) 3.953 2.669 ( -0.043 -0.025 7.695) 7.696 2.728 ( -0.498 -0.288 -1.178) 1.311 2.770 ( 0.118 0.068 5.029) 5.031 2.810 ( -0.025 -0.014 0.635) 0.636 2.876 ( -2.129 -1.229 7.076) 7.491 2.892 ( -2.270 -1.311 1.035) 2.818 2.969 ( -0.335 -0.194 -1.505) 1.554 3.033 ( -1.744 -1.007 -2.364) 3.106 3.042 ( -1.873 -1.082 6.857) 7.190 3.216 ( -0.170 -0.098 -1.527) 1.540 3.248 ( 3.180 1.836 6.236) 7.237 3.406 ( 1.056 0.610 2.925) 3.169 3.479 ( -1.281 -0.739 6.494) 6.660 3.557 ( 6.929 4.000 13.708) 15.872 3.730 ( 1.961 1.132 -0.258) 2.279 3.780 ( -1.315 -0.759 8.160) 8.300 3.831 ( 0.615 0.355 -0.223) 0.744 3.863 ( 3.601 2.079 -1.031) 4.284 4.030 ( 0.010 0.006 12.872) 12.872 4.060 ( -0.220 -0.127 27.336) 27.337 4.201 ( -1.063 -0.614 -5.692) 5.823 4.226 ( 4.202 2.426 18.791) 19.408 4.410 ( 3.841 2.218 15.742) 16.355 4.476 ( -2.236 -1.291 18.343) 18.524 4.689 ( 4.394 2.537 4.512) 6.789 4.712 ( 2.676 1.545 0.270) 3.102 4.791 ( 8.399 4.849 5.928) 11.366 4.814 ( -1.782 -1.029 2.013) 2.879 5.020 ( -1.209 -0.698 3.844) 4.089 5.114 ( 3.148 1.818 3.622) 5.132 5.243 ( 4.791 2.766 4.225) 6.961 5.340 ( -0.361 -0.209 1.668) 1.719 5.371 ( 0.088 0.051 7.429) 7.430 5.476 ( 1.461 0.844 0.958) 1.940 5.534 ( 0.794 0.459 2.375) 2.546 5.779 ( 0.475 0.274 -3.082) 3.130 5.970 ( 3.669 2.118 -6.033) 7.372 6.061 ( -14.573 -8.413 0.785) 16.845 6.414 ( 0.542 0.313 -2.073) 2.166 6.599 ( -2.835 -1.637 2.328) 4.016 6.605 ( -0.008 -0.004 -2.487) 2.487 6.734 ( 0.662 0.382 -14.718) 14.738 6.913 ( 0.613 0.354 2.547) 2.643 6.994 ( 0.678 0.391 -11.253) 11.280 7.023 ( 0.347 0.200 -13.820) 13.826 7.181 ( 11.091 6.404 0.641) 12.823 7.306 ( 2.398 1.384 -15.300) 15.548 7.391 ( 0.752 0.434 -8.699) 8.742 7.505 ( -5.984 -3.455 -4.799) 8.412 7.605 ( -1.187 -0.685 -4.955) 5.141 7.733 ( -3.481 -2.010 1.895) 4.444 7.777 ( -6.987 -4.034 4.202) 9.096 7.927 ( -8.630 -4.983 -8.275) 12.953 7.973 ( -5.767 -3.330 -7.544) 10.063 8.017 ( 0.302 0.175 -3.043) 3.063 8.272 ( 2.984 1.723 8.646) 9.307 8.381 ( -2.070 -1.195 7.477) 7.850 8.661 ( 0.110 0.063 6.340) 6.342 8.780 ( 4.074 2.352 2.146) 5.171 9.069 ( 0.840 0.485 -6.591) 6.662 9.117 ( -3.779 -2.182 4.173) 6.038 9.235 ( 1.351 0.780 6.884) 7.058 9.352 ( 2.781 1.606 7.107) 7.799 9.472 ( 6.376 3.681 5.583) 9.239 9.599 ( 3.056 1.765 13.279) 13.740 10.250 ( -9.449 -5.455 9.032) 14.163 10.578 ( -5.164 -2.982 -1.864) 6.248 10.908 ( -0.816 -0.471 -2.677) 2.837 10.954 ( -0.225 -0.130 -3.503) 3.513 11.029 ( 0.015 0.009 7.649) 7.649 11.178 ( 2.504 1.446 2.796) 4.022 11.202 ( 2.824 1.631 1.706) 3.681 11.355 ( 4.071 2.350 -6.057) 7.667 11.463 ( 2.801 1.617 -9.214) 9.766 11.674 ( -0.645 -0.372 -6.312) 6.356 11.827 ( -3.488 -2.014 -8.932) 9.798 11.943 ( -0.646 -0.373 -9.945) 9.973 12.284 ( 1.974 1.139 -3.182) 3.914 12.296 ( 2.641 1.525 -3.760) 4.841 12.436 ( -0.790 -0.456 2.263) 2.440 12.670 ( -1.443 -0.833 -4.524) 4.821 14.464 ( 2.983 1.722 19.052) 19.361 14.670 ( -9.459 -5.461 6.559) 12.741 14.822 ( -11.036 -6.372 23.137) 26.414 14.850 ( -2.568 -1.483 5.283) 6.059 14.980 ( -4.539 -2.620 5.742) 7.774 15.034 ( -3.826 -2.209 -0.355) 4.433 15.108 ( 2.146 1.239 7.147) 7.564 15.346 ( 1.400 0.808 -0.745) 1.780 15.494 ( -4.081 -2.356 -5.642) 7.350 15.615 ( -1.372 -0.792 -4.775) 5.031 16.968 ( 2.456 1.418 42.945) 43.038 16.982 ( 2.512 1.450 47.207) 47.296 18.133 ( -1.079 -0.623 -16.133) 16.181 18.264 ( 1.842 1.063 -12.941) 13.114 18.813 ( 7.069 4.081 4.237) 9.197 19.059 ( 7.085 4.091 -3.992) 9.103 19.321 ( -0.328 -0.190 -8.810) 8.818 19.449 ( 2.401 1.386 -5.102) 5.806 19.823 ( -37.172 -21.461 101.575) 110.272 23.260 ( 10.240 5.912 18.742) 22.160 23.474 ( -9.704 -5.603 -40.098) 41.634 24.089 ( -0.249 -0.144 -6.283) 6.289 24.492 ( 5.954 3.438 -18.181) 19.438 25.379 ( -12.135 -7.006 9.928) 17.173 27.457 ( 2.858 1.650 0.937) 3.431 27.922 ( -6.602 -3.811 -0.239) 7.627 28.227 ( 0.453 0.262 0.834) 0.985 28.264 ( -0.726 -0.419 -0.809) 1.165 29.100 ( 9.672 5.584 -12.159) 16.510 29.386 ( -0.502 -0.290 -4.365) 4.404 30.094 ( 19.091 11.022 2.828) 22.225 30.505 ( 11.455 6.614 -0.644) 13.243 30.918 ( -9.130 -5.271 5.234) 11.770 31.037 ( -2.411 -1.392 4.570) 5.351 31.238 ( -2.292 -1.323 -5.907) 6.473 31.512 ( 3.305 1.908 -14.587) 15.078 31.917 ( 5.546 3.202 3.349) 7.226 32.356 ( -9.977 -5.760 1.786) 11.658 ======================= Grid point 89 (18/28) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 0.000 0.000 0.716) 0.716 1.316 ( 0.000 0.000 1.343) 1.343 1.421 ( 0.000 0.000 3.604) 3.604 1.780 ( 0.000 0.000 -1.956) 1.956 2.202 ( 0.000 0.000 20.755) 20.755 2.523 ( 0.000 0.000 10.694) 10.694 2.620 ( 0.000 0.000 6.017) 6.017 2.702 ( 0.000 0.000 3.793) 3.793 2.776 ( 0.000 0.000 -1.251) 1.251 2.794 ( 0.000 0.000 3.398) 3.398 2.800 ( 0.000 0.000 9.566) 9.566 2.838 ( -0.000 -0.000 1.788) 1.788 2.844 ( 0.000 0.000 -2.575) 2.575 2.901 ( 0.000 0.000 -3.853) 3.853 2.987 ( 0.000 0.000 0.079) 0.079 3.057 ( 0.000 0.000 2.061) 2.061 3.218 ( 0.000 0.000 -2.318) 2.318 3.315 ( -0.000 -0.000 13.125) 13.125 3.417 ( 0.000 0.000 4.666) 4.666 3.451 ( 0.000 0.000 5.101) 5.101 3.724 ( 0.000 0.000 6.977) 6.977 3.732 ( 0.000 0.000 5.117) 5.117 3.791 ( -0.000 -0.000 4.362) 4.362 3.796 ( 0.000 0.000 -1.932) 1.932 3.895 ( -0.000 -0.000 1.962) 1.962 4.031 ( 0.000 0.000 2.468) 2.468 4.064 ( 0.000 0.000 40.980) 40.980 4.178 ( 0.000 0.000 -6.000) 6.000 4.286 ( 0.000 0.000 25.243) 25.243 4.412 ( 0.000 0.000 8.340) 8.340 4.455 ( -0.000 -0.000 25.747) 25.747 4.725 ( 0.000 0.000 4.294) 4.294 4.768 ( 0.000 0.000 -3.320) 3.320 4.769 ( -0.000 -0.000 11.432) 11.432 4.987 ( 0.000 0.000 6.623) 6.623 5.022 ( 0.000 0.000 5.053) 5.053 5.108 ( 0.000 0.000 1.330) 1.330 5.359 ( 0.000 0.000 4.150) 4.150 5.359 ( -0.000 -0.000 4.832) 4.832 5.373 ( 0.000 0.000 9.037) 9.037 5.530 ( -0.000 -0.000 -7.928) 7.928 5.552 ( 0.000 0.000 0.005) 0.005 5.688 ( 0.000 0.000 -2.533) 2.533 5.904 ( 0.000 0.000 3.465) 3.465 6.032 ( 0.000 0.000 -7.691) 7.691 6.398 ( 0.000 0.000 -0.379) 0.379 6.517 ( 0.000 0.000 -0.938) 0.938 6.689 ( 0.000 0.000 -2.254) 2.254 6.751 ( 0.000 0.000 -12.676) 12.676 6.817 ( -0.000 -0.000 3.639) 3.639 7.000 ( 0.000 0.000 -6.671) 6.671 7.055 ( 0.000 0.000 -6.176) 6.176 7.277 ( 0.000 0.000 -7.367) 7.367 7.401 ( 0.000 0.000 -7.226) 7.226 7.436 ( -0.000 -0.000 -2.316) 2.316 7.440 ( 0.000 0.000 -12.986) 12.986 7.506 ( 0.000 0.000 1.284) 1.284 7.682 ( 0.000 0.000 -0.697) 0.697 7.736 ( 0.000 0.000 -14.163) 14.163 7.786 ( 0.000 0.000 -11.207) 11.207 7.911 ( 0.000 0.000 -6.827) 6.827 8.017 ( 0.000 0.000 -1.821) 1.821 8.289 ( 0.000 0.000 -2.741) 2.741 8.359 ( 0.000 0.000 12.027) 12.027 8.678 ( 0.000 0.000 12.354) 12.354 8.855 ( 0.000 0.000 7.742) 7.742 8.997 ( 0.000 0.000 -7.695) 7.695 9.105 ( 0.000 0.000 3.786) 3.786 9.231 ( 0.000 0.000 -1.067) 1.067 9.380 ( 0.000 0.000 6.489) 6.489 9.636 ( -0.000 -0.000 13.499) 13.499 9.637 ( 0.000 0.000 14.522) 14.522 10.090 ( 0.000 0.000 15.117) 15.117 10.510 ( 0.000 0.000 -5.704) 5.704 10.893 ( 0.000 0.000 -3.790) 3.790 10.956 ( 0.000 0.000 -7.817) 7.817 11.029 ( 0.000 0.000 7.894) 7.894 11.218 ( 0.000 0.000 2.475) 2.475 11.244 ( 0.000 0.000 0.094) 0.094 11.425 ( 0.000 0.000 -6.403) 6.403 11.473 ( 0.000 0.000 -8.801) 8.801 11.664 ( 0.000 0.000 -6.144) 6.144 11.781 ( 0.000 0.000 -8.219) 8.219 11.937 ( 0.000 0.000 -8.439) 8.439 12.310 ( 0.000 0.000 -2.708) 2.708 12.338 ( 0.000 0.000 -4.175) 4.175 12.423 ( 0.000 0.000 0.879) 0.879 12.650 ( 0.000 0.000 -4.669) 4.669 14.475 ( 0.000 0.000 3.975) 3.975 14.598 ( -0.000 -0.000 22.949) 22.949 14.612 ( 0.000 0.000 26.255) 26.255 14.855 ( -0.000 -0.000 4.974) 4.974 14.881 ( 0.000 0.000 2.892) 2.892 14.983 ( 0.000 0.000 2.937) 2.937 15.158 ( 0.000 0.000 8.610) 8.610 15.377 ( 0.000 0.000 -5.832) 5.832 15.411 ( 0.000 0.000 -2.884) 2.884 15.623 ( 0.000 0.000 -5.295) 5.295 17.001 ( 0.000 0.000 40.491) 40.491 17.013 ( 0.000 0.000 47.427) 47.427 18.123 ( 0.000 0.000 -16.995) 16.995 18.288 ( 0.000 0.000 -13.785) 13.785 18.908 ( 0.000 0.000 4.528) 4.528 19.167 ( 0.000 0.000 -4.319) 4.319 19.302 ( 0.000 0.000 -4.554) 4.554 19.359 ( 0.000 0.000 104.600) 104.600 19.491 ( 0.000 0.000 -4.326) 4.326 23.302 ( 0.000 0.000 -37.986) 37.986 23.450 ( 0.000 0.000 5.900) 5.900 24.063 ( 0.000 0.000 -0.304) 0.304 24.581 ( 0.000 0.000 -15.579) 15.579 25.214 ( 0.000 0.000 7.304) 7.304 27.506 ( 0.000 0.000 0.674) 0.674 27.827 ( 0.000 0.000 -0.538) 0.538 28.233 ( 0.000 0.000 0.534) 0.534 28.255 ( 0.000 0.000 -0.439) 0.439 29.217 ( 0.000 0.000 -11.130) 11.130 29.371 ( 0.000 0.000 -5.222) 5.222 30.461 ( -0.000 -0.000 -2.698) 2.698 30.578 ( 0.000 0.000 13.952) 13.952 30.768 ( 0.000 0.000 2.540) 2.540 31.002 ( 0.000 0.000 4.542) 4.542 31.203 ( 0.000 0.000 -7.821) 7.821 31.551 ( 0.000 0.000 -16.985) 16.985 32.075 ( 0.000 0.000 -1.987) 1.987 32.138 ( -0.000 -0.000 7.221) 7.221 ======================= Grid point 94 (19/28) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -5.315 -9.206 12.803) 16.641 1.433 ( 0.741 1.284 3.278) 3.597 1.731 ( -7.339 -12.712 -4.487) 15.349 1.802 ( -5.317 -9.209 -1.503) 10.739 2.335 ( 0.820 1.419 14.566) 14.658 2.399 ( -1.126 -1.950 18.659) 18.795 2.645 ( -1.135 -1.966 1.062) 2.506 2.694 ( -0.493 -0.854 13.750) 13.785 2.715 ( 0.265 0.459 -2.805) 2.855 2.773 ( -0.208 -0.360 3.081) 3.109 2.809 ( -1.616 -2.799 4.623) 5.641 2.884 ( -0.681 -1.180 6.074) 6.225 2.913 ( 0.890 1.541 1.198) 2.145 2.962 ( 0.930 1.610 3.858) 4.283 2.997 ( -1.703 -2.950 0.752) 3.488 3.135 ( 0.491 0.850 3.533) 3.667 3.196 ( 0.094 0.163 -3.416) 3.421 3.275 ( -1.970 -3.412 -1.180) 4.113 3.326 ( -0.179 -0.310 3.491) 3.509 3.462 ( 3.176 5.502 15.747) 16.980 3.561 ( -2.263 -3.920 3.786) 5.901 3.678 ( 0.759 1.315 -0.181) 1.529 3.802 ( 1.765 3.057 11.952) 12.462 3.815 ( -1.066 -1.846 -1.687) 2.718 3.841 ( 3.658 6.336 2.118) 7.617 4.025 ( -0.795 -1.376 8.886) 9.027 4.073 ( 0.827 1.432 32.525) 32.567 4.163 ( -1.015 -1.759 -0.349) 2.060 4.292 ( 2.508 4.343 2.651) 5.673 4.337 ( 1.785 3.091 19.842) 20.161 4.443 ( 2.182 3.780 14.776) 15.407 4.690 ( 3.305 5.725 1.261) 6.729 4.716 ( 2.097 3.632 3.522) 5.477 4.725 ( 4.979 8.624 5.545) 11.398 4.880 ( -3.487 -6.040 3.384) 7.752 4.980 ( 0.880 1.524 4.931) 5.236 5.122 ( 1.700 2.945 2.617) 4.291 5.218 ( 3.302 5.718 2.518) 7.067 5.317 ( -0.409 -0.709 5.236) 5.299 5.431 ( 1.797 3.113 -0.083) 3.596 5.449 ( -1.843 -3.192 7.342) 8.215 5.525 ( -1.755 -3.040 2.044) 4.062 5.790 ( 2.293 3.971 -4.096) 6.148 5.918 ( 0.885 1.532 -6.032) 6.286 6.166 ( -9.239 -16.002 2.593) 18.658 6.399 ( 0.534 0.926 -2.735) 2.936 6.584 ( -0.836 -1.449 1.757) 2.426 6.643 ( -0.893 -1.546 -5.983) 6.244 6.757 ( 1.006 1.743 -11.689) 11.861 6.835 ( -0.476 -0.824 -0.040) 0.953 7.000 ( 0.483 0.837 -11.841) 11.880 7.024 ( 1.876 3.249 -15.642) 16.086 7.098 ( 5.102 8.836 -0.200) 10.205 7.322 ( 3.254 5.637 -16.456) 17.696 7.354 ( 1.615 2.797 -13.426) 13.809 7.577 ( -1.284 -2.225 -6.462) 6.954 7.691 ( -4.216 -7.302 5.552) 10.096 7.736 ( -3.838 -6.648 6.968) 10.368 7.805 ( -2.361 -4.090 5.808) 7.486 7.959 ( -2.020 -3.499 -1.623) 4.354 7.991 ( -3.217 -5.573 -4.206) 7.688 8.047 ( -2.484 -4.302 -8.893) 10.187 8.178 ( -1.939 -3.358 5.039) 6.358 8.462 ( 1.900 3.291 12.282) 12.857 8.656 ( -1.646 -2.851 -3.349) 4.696 8.710 ( 0.947 1.640 1.835) 2.636 9.119 ( -0.200 -0.346 -11.798) 11.805 9.135 ( 6.436 11.148 16.333) 20.796 9.257 ( 1.480 2.564 4.798) 5.637 9.264 ( -0.735 -1.272 9.986) 10.093 9.483 ( 0.387 0.671 -1.032) 1.290 9.546 ( 1.438 2.491 13.922) 14.216 10.323 ( -4.724 -8.181 4.825) 10.608 10.585 ( -4.912 -8.508 2.341) 10.099 10.931 ( 0.827 1.432 -5.265) 5.519 10.956 ( -0.539 -0.934 0.579) 1.224 11.032 ( 0.053 0.093 7.478) 7.479 11.153 ( 1.123 1.946 3.114) 3.839 11.185 ( 1.325 2.295 2.492) 3.638 11.343 ( 3.172 5.495 -6.037) 8.758 11.433 ( 2.422 4.195 -8.854) 10.092 11.677 ( -0.610 -1.057 -6.407) 6.522 11.844 ( -2.700 -4.677 -9.403) 10.844 11.953 ( -0.165 -0.285 -10.300) 10.305 12.268 ( 1.278 2.213 -3.718) 4.511 12.281 ( 1.501 2.600 -3.385) 4.525 12.443 ( -0.396 -0.685 2.815) 2.924 12.686 ( -0.490 -0.849 -4.442) 4.549 14.441 ( 1.733 3.001 19.356) 19.664 14.728 ( -3.706 -6.419 4.161) 8.500 14.888 ( -5.133 -8.891 16.030) 19.036 14.915 ( -5.003 -8.666 8.412) 13.073 14.951 ( -2.284 -3.957 11.939) 12.783 15.034 ( -3.934 -6.814 -2.103) 8.144 15.125 ( 0.363 0.629 7.239) 7.275 15.360 ( 2.462 4.264 -0.560) 4.955 15.476 ( -4.252 -7.365 -5.746) 10.263 15.653 ( -1.441 -2.495 -5.099) 5.856 16.960 ( 1.780 3.083 46.922) 47.057 16.961 ( 1.953 3.382 44.266) 44.438 18.170 ( 0.095 0.165 -15.723) 15.725 18.227 ( 0.566 0.980 -12.544) 12.595 18.762 ( 4.529 7.844 4.350) 10.048 19.014 ( 4.644 8.043 -4.430) 10.290 19.333 ( 0.778 1.347 -8.381) 8.524 19.422 ( 1.031 1.786 -7.692) 7.964 20.090 ( -27.604 -47.811 98.165) 112.624 23.208 ( 7.788 13.488 20.633) 25.852 23.528 ( -6.693 -11.592 -35.739) 38.163 24.079 ( -0.118 -0.205 -9.789) 9.792 24.466 ( 4.375 7.579 -18.662) 20.612 25.447 ( -9.143 -15.835 10.481) 21.076 27.443 ( 1.829 3.168 1.051) 3.806 27.966 ( -4.435 -7.682 0.092) 8.871 28.224 ( 0.311 0.539 0.913) 1.105 28.267 ( -0.604 -1.046 -0.941) 1.530 29.031 ( 7.756 13.434 -12.628) 20.002 29.390 ( 0.009 0.016 -4.074) 4.074 29.970 ( 11.359 19.674 1.962) 22.802 30.432 ( 7.818 13.541 -2.252) 15.797 31.009 ( -3.367 -5.831 3.033) 7.385 31.019 ( -2.823 -4.890 6.162) 8.358 31.234 ( -2.316 -4.011 -4.481) 6.445 31.506 ( 3.399 5.888 -13.893) 15.468 31.878 ( 2.084 3.610 3.918) 5.721 32.419 ( -5.426 -9.398 1.454) 10.948 ======================= Grid point 95 (20/28) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -3.164 6.919 3.876) 8.539 1.313 ( -4.777 -6.705 2.199) 8.521 1.470 ( -10.848 0.988 -0.676) 10.914 1.678 ( 2.672 -11.530 -1.588) 11.942 2.265 ( -3.936 3.058 18.800) 19.449 2.445 ( 4.289 -9.015 10.010) 14.138 2.635 ( 0.294 1.211 5.547) 5.685 2.695 ( 1.459 0.831 4.401) 4.710 2.718 ( 2.140 -0.081 1.652) 2.705 2.768 ( -0.263 -1.475 4.850) 5.076 2.788 ( 0.232 -1.149 2.703) 2.946 2.849 ( -0.585 -1.624 -0.176) 1.735 2.895 ( -4.186 1.183 5.648) 7.129 2.952 ( -0.798 2.199 -4.736) 5.282 3.003 ( -1.081 -0.298 0.022) 1.121 3.089 ( -3.873 2.246 3.521) 5.696 3.193 ( 1.521 -1.897 -0.731) 2.539 3.267 ( 2.344 0.251 7.098) 7.480 3.349 ( 4.116 -4.769 2.838) 6.909 3.469 ( -2.884 -2.736 7.645) 8.617 3.593 ( 5.397 -6.009 6.302) 10.245 3.714 ( 5.504 4.447 5.914) 9.222 3.793 ( -2.129 2.467 1.424) 3.557 3.845 ( -0.969 1.651 3.517) 4.005 3.914 ( -2.340 1.828 2.285) 3.746 4.011 ( 2.297 -2.186 6.323) 7.074 4.093 ( -0.135 -2.641 15.240) 15.467 4.123 ( 0.114 0.359 20.742) 20.746 4.263 ( -2.271 -4.929 28.299) 28.814 4.431 ( 3.651 6.015 9.517) 11.836 4.495 ( -0.203 1.602 16.737) 16.815 4.696 ( -1.811 -3.813 13.023) 13.690 4.791 ( 0.985 5.973 1.277) 6.187 4.827 ( -1.851 3.898 -0.549) 4.350 4.998 ( 6.898 9.215 2.572) 11.795 5.078 ( 1.241 10.105 7.298) 12.526 5.167 ( -3.748 2.633 3.276) 5.631 5.308 ( 4.990 2.225 2.774) 6.127 5.349 ( 2.135 -0.167 6.936) 7.259 5.407 ( -2.439 2.470 5.352) 6.379 5.501 ( 0.921 0.840 -4.015) 4.204 5.535 ( 4.124 0.083 -1.302) 4.326 5.749 ( -9.735 -8.516 -2.127) 13.108 5.891 ( 1.417 -0.332 -1.139) 1.848 5.994 ( 1.837 -1.238 -5.649) 6.068 6.385 ( -0.716 -2.875 -0.365) 2.986 6.553 ( -3.796 -1.597 -1.677) 4.447 6.602 ( 4.114 -1.236 0.016) 4.295 6.747 ( -0.945 -0.283 -12.556) 12.594 6.797 ( -0.388 -6.802 -2.075) 7.122 7.037 ( -0.054 3.878 -9.640) 10.391 7.059 ( 0.448 1.987 -8.384) 8.628 7.284 ( 2.863 3.591 -4.762) 6.616 7.352 ( 0.758 -0.414 -6.486) 6.543 7.426 ( 1.252 2.681 -4.260) 5.187 7.492 ( -3.515 -0.328 -5.193) 6.279 7.571 ( -1.632 -3.065 -2.926) 4.541 7.651 ( -2.301 -2.230 -4.893) 5.848 7.742 ( -1.215 -1.565 -1.580) 2.534 7.843 ( -5.224 0.044 -9.601) 10.930 7.939 ( 1.433 -1.141 0.297) 1.855 7.998 ( -3.317 -0.047 -4.952) 5.960 8.165 ( 9.345 -6.279 2.916) 11.630 8.422 ( -9.877 3.064 -2.171) 10.566 8.650 ( 5.743 -6.270 -3.240) 9.099 8.746 ( 3.173 -3.029 5.205) 6.807 9.093 ( -3.800 5.924 5.017) 8.643 9.205 ( -4.902 6.334 6.519) 10.327 9.264 ( -0.878 2.460 5.733) 6.300 9.394 ( 2.808 3.043 7.525) 8.589 9.524 ( 6.689 -2.830 8.697) 11.331 9.606 ( 2.073 -0.157 15.111) 15.254 10.162 ( -5.818 -1.039 10.089) 11.692 10.432 ( 0.204 -9.409 -1.139) 9.480 10.934 ( -1.542 1.991 -7.067) 7.502 10.958 ( 0.354 0.529 -9.250) 9.272 11.031 ( -0.147 0.051 9.571) 9.573 11.208 ( 1.906 1.504 1.976) 3.131 11.228 ( 1.024 0.546 1.485) 1.885 11.443 ( 1.002 4.834 -5.992) 7.764 11.484 ( 0.120 0.568 -8.939) 8.958 11.664 ( -0.093 -0.333 -6.085) 6.095 11.753 ( -0.792 -4.420 -7.572) 8.803 11.951 ( -0.373 0.836 -8.610) 8.658 12.314 ( 0.803 1.580 -3.620) 4.030 12.330 ( 1.219 1.321 -3.880) 4.276 12.428 ( -0.580 -0.296 1.486) 1.623 12.678 ( -0.885 1.670 -4.642) 5.012 14.496 ( 0.657 1.336 12.944) 13.030 14.579 ( -3.148 -2.296 12.582) 13.172 14.674 ( -6.459 -6.365 23.626) 25.306 14.796 ( 0.207 -3.962 7.823) 8.772 14.834 ( -1.178 -7.829 6.519) 10.256 14.908 ( 1.179 -8.769 2.557) 9.210 15.199 ( 0.676 5.350 6.762) 8.649 15.379 ( -0.545 0.910 -4.859) 4.973 15.412 ( -0.423 -2.780 -4.981) 5.720 15.640 ( -0.172 1.909 -4.681) 5.058 17.013 ( 0.665 2.286 43.770) 43.834 17.019 ( 0.598 1.887 44.707) 44.751 18.166 ( -1.980 3.000 -16.883) 17.262 18.260 ( 2.105 -1.069 -14.579) 14.769 18.895 ( 2.564 2.930 4.723) 6.121 19.165 ( 2.905 5.093 -4.278) 7.258 19.342 ( -1.959 1.942 -6.237) 6.820 19.369 ( -9.223 -15.184 99.663) 101.234 19.466 ( 0.530 -2.715 1.505) 3.149 23.301 ( -3.630 -6.621 -47.101) 47.703 23.492 ( 4.305 12.925 14.148) 19.641 24.021 ( -1.005 -7.117 0.376) 7.197 24.628 ( 1.857 9.244 -13.299) 16.302 25.155 ( -3.478 -13.317 5.854) 14.957 27.529 ( 1.493 5.325 0.596) 5.563 27.816 ( -2.726 -6.188 -0.198) 6.765 28.233 ( 0.209 -0.059 0.289) 0.361 28.251 ( -0.165 -0.431 -0.209) 0.507 29.228 ( 2.768 5.913 -10.788) 12.610 29.376 ( -0.916 -0.977 -5.850) 6.001 30.387 ( 12.407 15.515 3.434) 20.161 30.669 ( -1.308 6.714 3.468) 7.669 30.832 ( -5.790 -1.069 3.127) 6.667 30.943 ( 0.746 -7.316 5.179) 8.994 31.144 ( 0.027 -7.095 -4.749) 8.537 31.603 ( -0.188 5.655 -19.258) 20.072 31.987 ( 6.283 3.072 3.656) 7.892 32.198 ( -7.266 -8.357 3.687) 11.672 ======================= Grid point 101 (21/28) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -1.751 -3.033 0.252) 3.512 1.194 ( 1.751 3.033 0.253) 3.512 1.520 ( -0.790 -1.369 -0.938) 1.838 1.520 ( 0.790 1.369 -0.938) 1.838 2.270 ( -0.000 -0.000 19.123) 19.123 2.291 ( -0.000 -0.000 11.617) 11.617 2.703 ( -1.311 -2.271 4.292) 5.030 2.703 ( 1.311 2.271 4.292) 5.030 2.723 ( -0.000 -0.000 0.280) 0.280 2.736 ( -0.375 -0.649 2.574) 2.681 2.736 ( 0.375 0.649 2.574) 2.680 2.831 ( -0.000 -0.000 -1.489) 1.489 2.936 ( -0.000 -0.000 5.938) 5.938 3.004 ( -0.348 -0.602 -2.055) 2.169 3.004 ( 0.348 0.602 -2.055) 2.169 3.152 ( -1.698 -2.941 4.777) 5.861 3.152 ( 1.698 2.941 4.777) 5.861 3.247 ( -0.000 -0.000 -2.184) 2.184 3.259 ( -0.000 -0.000 10.189) 10.189 3.455 ( -1.846 -3.197 4.759) 6.023 3.455 ( 1.846 3.197 4.759) 6.023 3.813 ( 0.000 0.000 0.785) 0.785 3.854 ( -2.214 -3.834 1.316) 4.619 3.854 ( 2.214 3.834 1.316) 4.619 3.950 ( -0.000 -0.000 12.526) 12.526 3.976 ( -2.219 -3.843 1.150) 4.585 3.976 ( 2.219 3.843 1.150) 4.585 4.186 ( -1.270 -2.200 41.864) 41.941 4.186 ( 1.270 2.200 41.864) 41.941 4.514 ( -0.001 -0.001 4.458) 4.458 4.514 ( 0.001 0.001 4.458) 4.458 4.622 ( -0.000 -0.000 19.233) 19.233 4.882 ( -0.295 -0.511 2.457) 2.527 4.882 ( 0.295 0.511 2.457) 2.527 5.192 ( -2.787 -4.828 6.224) 8.356 5.192 ( 2.787 4.828 6.224) 8.356 5.225 ( -0.000 -0.000 1.110) 1.110 5.318 ( -3.997 -6.923 5.430) 9.664 5.318 ( 3.997 6.923 5.430) 9.664 5.443 ( -0.000 -0.000 9.066) 9.066 5.519 ( 0.000 0.000 -12.521) 12.521 5.546 ( -0.306 -0.530 -2.401) 2.477 5.546 ( 0.306 0.530 -2.401) 2.477 5.951 ( -1.483 -2.568 -3.780) 4.804 5.951 ( 1.483 2.568 -3.780) 4.804 6.342 ( -0.000 -0.000 0.894) 0.894 6.532 ( -0.000 -0.000 -0.340) 0.340 6.578 ( -0.000 -0.000 0.198) 0.198 6.729 ( -0.175 -0.304 -8.344) 8.351 6.729 ( 0.175 0.304 -8.344) 8.351 7.095 ( -0.198 -0.344 -11.908) 11.915 7.095 ( 0.198 0.344 -11.908) 11.915 7.337 ( 0.000 0.000 1.847) 1.847 7.384 ( -0.000 -0.000 -0.961) 0.961 7.398 ( -0.588 -1.018 -4.626) 4.773 7.398 ( 0.588 1.018 -4.626) 4.773 7.624 ( -1.079 -1.869 -6.797) 7.131 7.624 ( 1.079 1.869 -6.797) 7.131 7.695 ( -0.000 -0.000 -3.492) 3.492 7.876 ( -0.000 -0.000 -8.105) 8.105 7.941 ( -1.527 -2.645 6.087) 6.810 7.941 ( 1.527 2.645 6.087) 6.810 8.157 ( -0.000 -0.000 -10.273) 10.273 8.504 ( -2.699 -4.674 -10.842) 12.111 8.504 ( 2.699 4.674 -10.842) 12.111 8.674 ( -0.000 -0.000 6.905) 6.905 9.271 ( -0.000 -0.000 2.411) 2.411 9.276 ( -2.682 -4.646 15.301) 16.214 9.276 ( 2.682 4.646 15.301) 16.214 9.436 ( -0.232 -0.402 7.274) 7.289 9.436 ( 0.232 0.402 7.274) 7.289 9.583 ( -0.000 -0.000 14.393) 14.393 10.240 ( -3.813 -6.604 4.305) 8.756 10.240 ( 3.813 6.604 4.305) 8.756 10.963 ( -0.249 -0.431 -12.087) 12.097 10.963 ( 0.249 0.431 -12.087) 12.097 11.031 ( -0.000 -0.000 12.345) 12.345 11.230 ( -0.144 -0.250 1.432) 1.461 11.230 ( 0.144 0.250 1.432) 1.461 11.491 ( -0.000 -0.000 -9.158) 9.158 11.504 ( -0.000 -0.000 -5.392) 5.392 11.677 ( -1.039 -1.799 -5.952) 6.304 11.677 ( 1.039 1.799 -5.952) 6.304 11.962 ( -0.000 -0.000 -7.949) 7.949 12.339 ( -0.276 -0.479 -4.264) 4.300 12.339 ( 0.276 0.479 -4.264) 4.300 12.424 ( -0.000 -0.000 1.810) 1.810 12.706 ( -0.000 -0.000 -4.736) 4.736 14.528 ( 0.000 0.000 3.223) 3.223 14.569 ( -1.340 -2.322 19.900) 20.080 14.569 ( 1.340 2.322 19.900) 20.080 14.750 ( -0.198 -0.343 13.882) 13.888 14.750 ( 0.198 0.343 13.882) 13.888 14.775 ( -0.000 -0.000 -1.490) 1.490 15.268 ( -0.000 -0.000 7.294) 7.294 15.383 ( -0.187 -0.324 -6.425) 6.436 15.383 ( 0.187 0.324 -6.425) 6.436 15.666 ( -0.000 -0.000 -4.345) 4.345 17.042 ( -0.084 -0.146 43.915) 43.915 17.042 ( 0.084 0.146 43.915) 43.915 18.226 ( -1.128 -1.954 -16.456) 16.610 18.226 ( 1.128 1.954 -16.456) 16.610 18.926 ( -0.000 -0.000 5.117) 5.117 19.190 ( -0.000 -0.000 107.772) 107.772 19.228 ( -0.000 -0.000 -5.468) 5.468 19.405 ( -1.717 -2.973 -4.855) 5.946 19.405 ( 1.717 2.973 -4.855) 5.946 23.219 ( -0.000 -0.000 -52.751) 52.751 23.792 ( -6.888 -11.930 9.176) 16.552 23.792 ( 6.888 11.930 9.176) 16.552 24.867 ( -6.514 -11.283 -3.582) 13.512 24.867 ( 6.514 11.283 -3.582) 13.512 27.669 ( -3.678 -6.370 0.183) 7.358 27.669 ( 3.678 6.370 0.183) 7.358 28.227 ( -0.000 -0.000 -0.126) 0.126 28.250 ( -0.000 -0.000 0.210) 0.210 29.330 ( -1.768 -3.062 -8.430) 9.141 29.330 ( 1.768 3.062 -8.430) 9.141 30.692 ( -4.761 -8.246 -0.427) 9.531 30.692 ( 4.761 8.246 -0.427) 9.531 30.731 ( -0.000 -0.000 16.427) 16.427 30.967 ( -4.431 -7.675 -1.531) 8.994 30.967 ( 4.431 7.675 -1.531) 8.994 31.683 ( -0.000 -0.000 -24.801) 24.801 32.054 ( -2.173 -3.764 5.968) 7.383 32.054 ( 2.173 3.764 5.968) 7.383 ======================= Grid point 129 (22/28) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.827 ( -0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 -0.000) 0.000 2.923 ( 0.000 0.000 -0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 -0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.021 ( -0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.132 ( -0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 -0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 -0.000) 0.000 3.885 ( 0.000 -0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.064 ( -0.000 0.000 0.000) 0.000 4.234 ( 0.000 -0.000 0.000) 0.000 4.517 ( 0.000 0.000 0.000) 0.000 4.517 ( -0.000 0.000 0.000) 0.000 4.626 ( -0.000 -0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 -0.000 -0.000) 0.000 4.898 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 -0.000 0.000) 0.000 5.238 ( -0.000 0.000 0.000) 0.000 5.238 ( -0.000 0.000 0.000) 0.000 5.556 ( -0.000 0.000 0.000) 0.000 5.556 ( 0.000 0.000 0.000) 0.000 5.557 ( -0.000 0.000 -0.000) 0.000 5.557 ( -0.000 0.000 -0.000) 0.000 5.761 ( 0.000 -0.000 0.000) 0.000 5.931 ( 0.000 0.000 0.000) 0.000 6.221 ( -0.000 0.000 0.000) 0.000 6.221 ( 0.000 0.000 0.000) 0.000 6.465 ( 0.000 0.000 0.000) 0.000 6.639 ( 0.000 0.000 0.000) 0.000 6.639 ( 0.000 0.000 0.000) 0.000 6.659 ( -0.000 0.000 -0.000) 0.000 6.659 ( 0.000 0.000 -0.000) 0.000 6.910 ( -0.000 0.000 0.000) 0.000 6.910 ( 0.000 0.000 0.000) 0.000 7.038 ( -0.000 0.000 0.000) 0.000 7.403 ( 0.000 0.000 0.000) 0.000 7.403 ( -0.000 0.000 0.000) 0.000 7.451 ( 0.000 -0.000 0.000) 0.000 8.064 ( 0.000 0.000 0.000) 0.000 8.064 ( 0.000 0.000 0.000) 0.000 8.153 ( 0.000 0.000 -0.000) 0.000 8.153 ( 0.000 0.000 -0.000) 0.000 8.448 ( 0.000 0.000 0.000) 0.000 8.613 ( 0.000 0.000 -0.000) 0.000 8.641 ( 0.000 0.000 0.000) 0.000 8.651 ( 0.000 0.000 -0.000) 0.000 8.651 ( 0.000 0.000 -0.000) 0.000 8.699 ( 0.000 0.000 0.000) 0.000 8.699 ( 0.000 0.000 0.000) 0.000 9.244 ( -0.000 0.000 0.000) 0.000 9.244 ( -0.000 0.000 0.000) 0.000 9.658 ( 0.000 0.000 0.000) 0.000 9.658 ( -0.000 0.000 0.000) 0.000 10.414 ( 0.000 0.000 0.000) 0.000 10.945 ( 0.000 -0.000 0.000) 0.000 11.077 ( -0.000 0.000 -0.000) 0.000 11.077 ( 0.000 0.000 -0.000) 0.000 11.095 ( -0.000 0.000 0.000) 0.000 11.095 ( 0.000 0.000 0.000) 0.000 11.171 ( 0.000 -0.000 0.000) 0.000 11.184 ( 0.000 0.000 0.000) 0.000 11.184 ( -0.000 0.000 0.000) 0.000 11.598 ( -0.000 0.000 0.000) 0.000 11.814 ( 0.000 0.000 0.000) 0.000 11.814 ( -0.000 0.000 0.000) 0.000 12.164 ( 0.000 0.000 0.000) 0.000 12.164 ( 0.000 0.000 0.000) 0.000 12.526 ( 0.000 0.000 0.000) 0.000 12.661 ( 0.000 0.000 -0.000) 0.000 14.556 ( 0.000 0.000 0.000) 0.000 14.887 ( 0.000 0.000 0.000) 0.000 14.887 ( 0.000 0.000 0.000) 0.000 15.098 ( -0.000 0.000 0.000) 0.000 15.098 ( 0.000 0.000 0.000) 0.000 15.390 ( -0.000 0.000 0.000) 0.000 15.390 ( -0.000 0.000 0.000) 0.000 15.466 ( 0.000 0.000 0.000) 0.000 15.676 ( -0.000 0.000 0.000) 0.000 15.676 ( -0.000 0.000 0.000) 0.000 17.511 ( -0.000 0.000 0.000) 0.000 17.511 ( 0.000 0.000 0.000) 0.000 17.977 ( 0.000 0.000 0.000) 0.000 17.977 ( 0.000 0.000 0.000) 0.000 18.586 ( 0.000 0.000 0.000) 0.000 18.714 ( -0.000 0.000 0.000) 0.000 19.163 ( 0.000 -0.000 0.000) 0.000 19.176 ( 0.000 0.000 0.000) 0.000 22.757 ( 0.000 -0.000 0.000) 0.000 23.359 ( 0.000 0.000 0.000) 0.000 23.359 ( -0.000 0.000 0.000) 0.000 23.829 ( 0.000 0.000 -0.000) 0.000 23.829 ( 0.000 0.000 -0.000) 0.000 26.067 ( 0.000 -0.000 0.000) 0.000 27.409 ( 0.000 0.000 0.000) 0.000 28.249 ( 0.000 0.000 0.000) 0.000 28.249 ( 0.000 0.000 0.000) 0.000 28.253 ( -0.000 0.000 -0.000) 0.000 28.253 ( -0.000 0.000 -0.000) 0.000 29.316 ( -0.000 0.000 0.000) 0.000 29.355 ( 0.000 0.000 0.000) 0.000 30.151 ( 0.000 -0.000 0.000) 0.000 31.178 ( 0.000 0.000 0.000) 0.000 31.178 ( -0.000 0.000 0.000) 0.000 31.256 ( -0.000 0.000 0.000) 0.000 31.256 ( 0.000 0.000 0.000) 0.000 31.835 ( 0.000 0.000 0.000) 0.000 32.647 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 131 (23/28) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -3.865 -2.231 0.000) 4.463 1.467 ( 1.424 0.822 0.000) 1.644 1.808 ( -4.586 -2.648 0.000) 5.295 1.841 ( 0.438 0.253 0.000) 0.506 2.598 ( -12.680 -7.321 0.000) 14.642 2.627 ( -0.688 -0.397 0.000) 0.795 2.714 ( -10.550 -6.091 0.000) 12.182 2.735 ( -4.329 -2.500 0.000) 4.999 2.818 ( -3.565 -2.058 0.000) 4.116 2.859 ( -1.029 -0.594 0.000) 1.189 2.921 ( -0.778 -0.449 -0.000) 0.899 2.946 ( 0.752 0.434 -0.000) 0.869 2.979 ( 0.700 0.404 0.000) 0.809 3.021 ( 0.424 0.245 0.000) 0.490 3.061 ( -5.321 -3.072 -0.000) 6.144 3.121 ( -0.979 -0.565 0.000) 1.130 3.161 ( 7.892 4.557 -0.000) 9.113 3.301 ( -0.789 -0.456 0.000) 0.911 3.359 ( -0.041 -0.024 0.000) 0.047 3.543 ( 1.015 0.586 0.000) 1.172 3.576 ( 1.868 1.078 0.000) 2.157 3.604 ( 5.861 3.384 0.000) 6.767 3.697 ( 8.681 5.012 0.000) 10.024 3.862 ( 1.859 1.073 0.000) 2.146 3.867 ( -1.195 -0.690 -0.000) 1.379 3.919 ( 3.441 1.987 0.000) 3.974 4.050 ( -0.350 -0.202 0.000) 0.404 4.258 ( 1.326 0.765 0.000) 1.531 4.276 ( 15.543 8.974 0.000) 17.948 4.542 ( 1.982 1.144 0.000) 2.288 4.587 ( 4.767 2.752 0.000) 5.505 4.649 ( 1.528 0.882 0.000) 1.764 4.655 ( 2.087 1.205 0.000) 2.410 4.843 ( -2.201 -1.271 0.000) 2.541 5.007 ( 10.585 6.111 0.000) 12.222 5.180 ( -3.108 -1.794 0.000) 3.588 5.195 ( -4.038 -2.332 -0.000) 4.663 5.240 ( -0.895 -0.517 0.000) 1.033 5.447 ( -4.201 -2.425 0.000) 4.851 5.533 ( -1.943 -1.122 0.000) 2.243 5.569 ( 0.950 0.549 -0.000) 1.097 5.598 ( 2.210 1.276 0.000) 2.552 5.758 ( -6.270 -3.620 0.000) 7.239 5.760 ( -2.218 -1.280 -0.000) 2.561 6.279 ( 1.608 0.929 0.000) 1.857 6.285 ( 4.247 2.452 0.000) 4.904 6.467 ( -0.404 -0.233 0.000) 0.466 6.644 ( 0.791 0.457 0.000) 0.913 6.651 ( -3.705 -2.139 -0.000) 4.278 6.740 ( 7.306 4.218 0.000) 8.436 6.836 ( -2.144 -1.238 -0.000) 2.476 6.907 ( 0.727 0.420 0.000) 0.839 6.936 ( -2.465 -1.423 0.000) 2.847 6.951 ( 2.971 1.715 -0.000) 3.430 7.135 ( 6.622 3.823 0.000) 7.646 7.397 ( -0.550 -0.317 0.000) 0.635 7.736 ( 4.890 2.823 0.000) 5.647 7.996 ( -6.215 -3.588 0.000) 7.176 8.010 ( -3.896 -2.249 0.000) 4.499 8.049 ( -9.173 -5.296 -0.000) 10.592 8.066 ( -8.150 -4.705 0.000) 9.411 8.207 ( -16.549 -9.555 0.000) 19.109 8.521 ( 5.236 3.023 0.000) 6.047 8.539 ( -6.191 -3.574 -0.000) 7.149 8.591 ( -2.362 -1.364 -0.000) 2.728 8.677 ( 4.011 2.316 0.000) 4.632 8.796 ( 5.978 3.451 0.000) 6.902 9.126 ( 17.695 10.216 -0.000) 20.433 9.216 ( -2.337 -1.349 0.000) 2.699 9.311 ( 4.456 2.573 0.000) 5.146 9.582 ( -5.613 -3.241 0.000) 6.482 9.687 ( 2.747 1.586 0.000) 3.172 10.392 ( -1.730 -0.999 0.000) 1.998 10.777 ( -9.613 -5.550 0.000) 11.100 11.024 ( -5.584 -3.224 -0.000) 6.448 11.034 ( -3.871 -2.235 -0.000) 4.470 11.140 ( 4.593 2.652 0.000) 5.304 11.183 ( 0.367 0.212 0.000) 0.424 11.192 ( 0.756 0.436 0.000) 0.873 11.198 ( 6.060 3.499 -0.000) 6.997 11.206 ( 1.852 1.069 0.000) 2.139 11.597 ( -0.132 -0.076 0.000) 0.153 11.779 ( -2.606 -1.505 0.000) 3.009 11.808 ( -0.349 -0.202 0.000) 0.403 12.188 ( 1.875 1.083 0.000) 2.165 12.192 ( 2.052 1.185 0.000) 2.370 12.514 ( -1.003 -0.579 0.000) 1.158 12.642 ( -1.411 -0.814 0.000) 1.629 14.599 ( 3.175 1.833 0.000) 3.667 14.861 ( -2.279 -1.316 0.000) 2.632 14.945 ( 3.225 1.862 0.000) 3.724 15.081 ( -1.556 -0.898 0.000) 1.797 15.141 ( 2.318 1.338 0.000) 2.677 15.232 ( -10.150 -5.860 0.000) 11.720 15.269 ( -7.724 -4.459 0.000) 8.919 15.458 ( -1.847 -1.066 0.000) 2.133 15.546 ( -8.755 -5.055 0.000) 10.110 15.623 ( -3.875 -2.237 0.000) 4.475 17.567 ( 4.047 2.336 -0.000) 4.673 17.569 ( 4.123 2.381 0.000) 4.761 17.880 ( -6.857 -3.959 0.000) 7.918 17.971 ( -0.308 -0.178 0.000) 0.356 18.680 ( 7.028 4.058 0.000) 8.115 18.816 ( 7.424 4.286 0.000) 8.572 19.195 ( 1.254 0.724 0.000) 1.449 19.247 ( 5.820 3.360 0.000) 6.720 22.056 ( -37.310 -21.541 0.000) 43.082 23.398 ( -29.954 -17.294 0.000) 34.588 23.448 ( 6.680 3.857 0.000) 7.713 23.786 ( 17.127 9.888 -0.000) 19.776 23.924 ( 7.366 4.253 -0.000) 8.506 25.850 ( -14.278 -8.243 0.000) 16.487 27.421 ( 1.108 0.640 0.000) 1.279 28.116 ( -8.568 -4.947 0.000) 9.893 28.247 ( -0.132 -0.076 0.000) 0.152 28.251 ( -0.129 -0.074 -0.000) 0.149 28.582 ( 20.041 11.571 0.000) 23.142 29.353 ( -0.237 -0.137 0.000) 0.274 29.607 ( 19.999 11.546 0.000) 23.093 30.223 ( 7.015 4.050 0.000) 8.100 31.134 ( -3.653 -2.109 0.000) 4.218 31.156 ( -1.568 -0.906 0.000) 1.811 31.232 ( -2.056 -1.187 0.000) 2.375 31.289 ( 1.801 1.040 0.000) 2.079 31.864 ( 2.434 1.405 0.000) 2.811 32.572 ( -5.910 -3.412 0.000) 6.825 ======================= Grid point 133 (24/28) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -19.144 -11.053 0.000) 22.105 1.479 ( -0.814 -0.470 0.000) 0.940 1.533 ( -14.382 -8.304 0.000) 16.607 1.809 ( -3.159 -1.824 0.000) 3.648 2.465 ( -0.104 -0.060 0.000) 0.120 2.583 ( 2.132 1.231 -0.000) 2.462 2.657 ( -2.437 -1.407 0.000) 2.814 2.683 ( 1.163 0.671 0.000) 1.343 2.745 ( -2.245 -1.296 0.000) 2.593 2.827 ( -1.338 -0.772 0.000) 1.545 2.871 ( -3.928 -2.268 -0.000) 4.536 2.914 ( -4.651 -2.685 0.000) 5.371 2.946 ( -2.068 -1.194 0.000) 2.387 2.967 ( 0.064 0.037 0.000) 0.074 3.062 ( 1.477 0.853 -0.000) 1.705 3.091 ( -0.997 -0.576 0.000) 1.152 3.187 ( -4.971 -2.870 0.000) 5.741 3.355 ( 8.051 4.648 -0.000) 9.297 3.414 ( 2.695 1.556 0.000) 3.112 3.511 ( -1.451 -0.838 0.000) 1.676 3.636 ( 2.037 1.176 0.000) 2.353 3.734 ( 2.641 1.525 0.000) 3.050 3.800 ( 1.091 0.630 -0.000) 1.260 3.865 ( -1.849 -1.067 0.000) 2.135 3.899 ( 2.540 1.466 0.000) 2.933 4.072 ( 3.943 2.276 0.000) 4.553 4.075 ( 5.196 3.000 0.000) 6.000 4.256 ( -1.109 -0.640 0.000) 1.280 4.501 ( 0.239 0.138 0.000) 0.276 4.644 ( 7.169 4.139 0.000) 8.278 4.688 ( 1.527 0.882 0.000) 1.763 4.712 ( 2.126 1.228 0.000) 2.455 4.805 ( 13.378 7.724 0.000) 15.447 4.916 ( 7.049 4.070 0.000) 8.140 5.080 ( -4.896 -2.827 0.000) 5.653 5.136 ( 3.239 1.870 0.000) 3.740 5.180 ( -2.428 -1.402 0.000) 2.804 5.333 ( 11.704 6.758 0.000) 13.515 5.414 ( -0.830 -0.479 0.000) 0.958 5.462 ( -2.547 -1.471 0.000) 2.941 5.577 ( -1.740 -1.005 0.000) 2.009 5.594 ( 0.914 0.528 0.000) 1.055 5.667 ( -4.323 -2.496 0.000) 4.992 5.783 ( 4.593 2.652 -0.000) 5.303 6.142 ( -17.524 -10.117 0.000) 20.235 6.340 ( 0.286 0.165 0.000) 0.331 6.420 ( -1.219 -0.704 0.000) 1.407 6.426 ( -2.777 -1.603 -0.000) 3.207 6.680 ( 1.568 0.905 0.000) 1.810 6.828 ( 6.052 3.494 0.000) 6.989 6.907 ( 4.808 2.776 0.000) 5.552 6.978 ( 5.235 3.023 0.000) 6.045 7.036 ( 4.013 2.317 0.000) 4.634 7.213 ( 10.412 6.011 0.000) 12.022 7.272 ( 1.704 0.984 0.000) 1.968 7.381 ( 0.039 0.022 0.000) 0.045 7.619 ( -12.986 -7.498 0.000) 14.995 7.769 ( -12.963 -7.484 0.000) 14.968 7.795 ( -5.845 -3.375 0.000) 6.749 7.809 ( -7.349 -4.243 0.000) 8.486 7.856 ( -8.468 -4.889 0.000) 9.778 8.028 ( -0.750 -0.433 0.000) 0.866 8.342 ( -8.451 -4.879 0.000) 9.759 8.577 ( 0.105 0.061 0.000) 0.121 8.682 ( 7.432 4.291 -0.000) 8.582 8.847 ( 8.028 4.635 0.000) 9.270 8.888 ( 1.214 0.701 -0.000) 1.402 9.148 ( -2.550 -1.472 0.000) 2.944 9.358 ( -5.557 -3.209 0.000) 6.417 9.409 ( 2.853 1.647 0.000) 3.294 9.577 ( 12.070 6.969 0.000) 13.937 9.784 ( 4.087 2.360 0.000) 4.720 10.350 ( -1.026 -0.593 0.000) 1.185 10.546 ( -8.402 -4.851 0.000) 9.702 10.855 ( -7.175 -4.142 0.000) 8.285 10.935 ( -3.692 -2.132 -0.000) 4.263 11.207 ( 0.989 0.571 0.000) 1.142 11.220 ( 1.665 0.961 0.000) 1.923 11.251 ( 1.755 1.013 -0.000) 2.027 11.258 ( 4.381 2.529 0.000) 5.059 11.319 ( 3.100 1.790 0.000) 3.580 11.593 ( -0.196 -0.113 0.000) 0.226 11.707 ( -2.793 -1.612 0.000) 3.225 11.808 ( 0.596 0.344 0.000) 0.688 12.243 ( 2.234 1.290 0.000) 2.580 12.249 ( 2.408 1.390 0.000) 2.780 12.480 ( -1.642 -0.948 0.000) 1.896 12.604 ( -1.439 -0.831 0.000) 1.662 14.637 ( -4.646 -2.683 0.000) 5.365 14.775 ( -0.527 -0.304 0.000) 0.608 14.922 ( -2.149 -1.241 0.000) 2.482 14.989 ( -6.676 -3.854 0.000) 7.709 15.053 ( -7.860 -4.538 0.000) 9.076 15.144 ( -1.026 -0.592 -0.000) 1.185 15.180 ( 3.577 2.065 0.000) 4.130 15.384 ( -3.642 -2.102 -0.000) 4.205 15.398 ( -2.784 -1.607 0.000) 3.215 15.535 ( -1.927 -1.113 0.000) 2.225 17.670 ( 3.556 2.053 -0.000) 4.106 17.675 ( 4.003 2.311 -0.000) 4.622 17.713 ( -5.675 -3.277 0.000) 6.553 17.967 ( -0.040 -0.023 0.000) 0.047 18.874 ( 7.604 4.390 0.000) 8.780 19.006 ( 6.816 3.935 -0.000) 7.871 19.215 ( 0.115 0.067 0.000) 0.133 19.389 ( 4.903 2.831 0.000) 5.661 21.272 ( -24.231 -13.990 0.000) 27.979 22.685 ( -23.663 -13.662 0.000) 27.324 23.636 ( 7.486 4.322 0.000) 8.644 24.038 ( 4.488 2.591 0.000) 5.183 24.147 ( 9.643 5.568 -0.000) 11.135 25.490 ( -13.626 -7.867 0.000) 15.734 27.468 ( 2.628 1.517 0.000) 3.035 27.919 ( -6.937 -4.005 0.000) 8.010 28.244 ( -0.130 -0.075 0.000) 0.150 28.248 ( -0.073 -0.042 -0.000) 0.084 28.967 ( 10.353 5.977 0.000) 11.955 29.336 ( -1.209 -0.698 0.000) 1.396 30.122 ( 19.887 11.482 0.000) 22.964 30.509 ( 15.065 8.698 0.000) 17.395 30.998 ( -7.311 -4.221 0.000) 8.442 31.117 ( -1.345 -0.776 0.000) 1.553 31.144 ( -5.581 -3.222 0.000) 6.444 31.306 ( -0.400 -0.231 0.000) 0.462 31.956 ( 5.127 2.960 0.000) 5.920 32.383 ( -8.871 -5.122 0.000) 10.243 ======================= Grid point 135 (25/28) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.628 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 -0.000) 0.000 2.707 ( -0.000 -0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 -0.000) 0.000 2.969 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.494 ( -0.000 -0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 -0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.488 ( 0.000 0.000 0.000) 0.000 4.709 ( 0.000 0.000 0.000) 0.000 4.739 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.343 ( 0.000 0.000 0.000) 0.000 5.475 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.535 ( 0.000 0.000 0.000) 0.000 5.603 ( 0.000 0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 5.849 ( 0.000 0.000 0.000) 0.000 5.867 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 6.375 ( 0.000 0.000 0.000) 0.000 6.411 ( 0.000 0.000 0.000) 0.000 6.695 ( 0.000 0.000 0.000) 0.000 6.957 ( 0.000 0.000 0.000) 0.000 6.997 ( 0.000 0.000 0.000) 0.000 7.046 ( 0.000 0.000 0.000) 0.000 7.111 ( 0.000 0.000 0.000) 0.000 7.237 ( 0.000 0.000 0.000) 0.000 7.307 ( 0.000 0.000 0.000) 0.000 7.351 ( 0.000 0.000 0.000) 0.000 7.542 ( -0.000 -0.000 0.000) 0.000 7.552 ( 0.000 0.000 0.000) 0.000 7.629 ( 0.000 0.000 0.000) 0.000 7.748 ( 0.000 0.000 0.000) 0.000 7.775 ( 0.000 0.000 0.000) 0.000 8.026 ( 0.000 0.000 0.000) 0.000 8.214 ( 0.000 0.000 0.000) 0.000 8.576 ( 0.000 0.000 0.000) 0.000 8.804 ( 0.000 0.000 0.000) 0.000 8.896 ( 0.000 0.000 0.000) 0.000 8.962 ( 0.000 0.000 0.000) 0.000 9.118 ( 0.000 0.000 0.000) 0.000 9.242 ( 0.000 0.000 0.000) 0.000 9.440 ( 0.000 0.000 0.000) 0.000 9.801 ( -0.000 -0.000 0.000) 0.000 9.805 ( 0.000 0.000 0.000) 0.000 10.350 ( 0.000 0.000 0.000) 0.000 10.422 ( 0.000 0.000 0.000) 0.000 10.749 ( 0.000 0.000 0.000) 0.000 10.884 ( 0.000 0.000 -0.000) 0.000 11.217 ( 0.000 0.000 0.000) 0.000 11.252 ( 0.000 0.000 0.000) 0.000 11.274 ( 0.000 0.000 0.000) 0.000 11.329 ( -0.000 -0.000 0.000) 0.000 11.339 ( 0.000 0.000 0.000) 0.000 11.589 ( 0.000 0.000 0.000) 0.000 11.668 ( 0.000 0.000 0.000) 0.000 11.823 ( 0.000 0.000 0.000) 0.000 12.274 ( 0.000 0.000 0.000) 0.000 12.286 ( 0.000 0.000 0.000) 0.000 12.453 ( 0.000 0.000 0.000) 0.000 12.585 ( 0.000 0.000 0.000) 0.000 14.516 ( 0.000 0.000 0.000) 0.000 14.856 ( -0.000 -0.000 0.000) 0.000 14.875 ( 0.000 0.000 0.000) 0.000 14.888 ( 0.000 0.000 -0.000) 0.000 14.915 ( 0.000 0.000 0.000) 0.000 15.139 ( 0.000 0.000 0.000) 0.000 15.254 ( -0.000 -0.000 0.000) 0.000 15.317 ( 0.000 0.000 0.000) 0.000 15.354 ( 0.000 0.000 0.000) 0.000 15.528 ( 0.000 0.000 -0.000) 0.000 17.640 ( 0.000 0.000 -0.000) 0.000 17.716 ( 0.000 0.000 -0.000) 0.000 17.729 ( 0.000 0.000 0.000) 0.000 17.967 ( 0.000 0.000 0.000) 0.000 18.984 ( 0.000 0.000 0.000) 0.000 19.096 ( 0.000 0.000 -0.000) 0.000 19.208 ( 0.000 0.000 0.000) 0.000 19.453 ( 0.000 0.000 0.000) 0.000 20.965 ( 0.000 0.000 0.000) 0.000 22.383 ( 0.000 0.000 -0.000) 0.000 23.743 ( 0.000 0.000 0.000) 0.000 24.075 ( 0.000 0.000 0.000) 0.000 24.293 ( 0.000 0.000 0.000) 0.000 25.294 ( 0.000 0.000 0.000) 0.000 27.514 ( 0.000 0.000 0.000) 0.000 27.820 ( 0.000 0.000 0.000) 0.000 28.242 ( 0.000 0.000 0.000) 0.000 28.247 ( 0.000 0.000 -0.000) 0.000 29.095 ( 0.000 0.000 0.000) 0.000 29.311 ( 0.000 0.000 0.000) 0.000 30.430 ( 0.000 0.000 0.000) 0.000 30.796 ( 0.000 0.000 0.000) 0.000 30.853 ( 0.000 0.000 0.000) 0.000 30.993 ( 0.000 0.000 0.000) 0.000 31.099 ( 0.000 0.000 0.000) 0.000 31.296 ( 0.000 0.000 0.000) 0.000 32.071 ( 0.000 0.000 0.000) 0.000 32.217 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 145 (26/28) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -6.941 -12.021 0.000) 13.881 1.471 ( -2.143 -3.712 0.000) 4.286 1.670 ( -6.227 -10.785 0.000) 12.453 1.783 ( -3.434 -5.948 0.000) 6.868 2.528 ( -0.030 -0.051 0.000) 0.059 2.590 ( 0.449 0.778 -0.000) 0.898 2.601 ( -3.345 -5.794 0.000) 6.690 2.687 ( 1.116 1.933 0.000) 2.232 2.759 ( -1.625 -2.814 0.000) 3.249 2.827 ( -1.917 -3.320 0.000) 3.834 2.900 ( -1.248 -2.162 -0.000) 2.497 2.933 ( -2.977 -5.157 0.000) 5.955 2.959 ( -0.607 -1.051 0.000) 1.213 2.972 ( -0.460 -0.797 -0.000) 0.920 3.063 ( 1.041 1.804 0.000) 2.083 3.112 ( -0.538 -0.931 0.000) 1.075 3.243 ( 2.745 4.755 -0.000) 5.491 3.255 ( -2.733 -4.733 0.000) 5.466 3.343 ( 0.496 0.858 0.000) 0.991 3.571 ( -0.391 -0.677 0.000) 0.782 3.596 ( -0.127 -0.219 0.000) 0.253 3.694 ( 3.034 5.256 0.000) 6.069 3.826 ( -1.056 -1.830 0.000) 2.113 3.856 ( 3.907 6.766 0.000) 7.813 3.894 ( 0.657 1.139 0.000) 1.315 3.958 ( 0.755 1.307 0.000) 1.509 4.099 ( 2.547 4.411 0.000) 5.094 4.298 ( 1.922 3.329 0.000) 3.844 4.476 ( 1.037 1.796 0.000) 2.073 4.624 ( 3.555 6.157 0.000) 7.109 4.675 ( 6.317 10.941 0.000) 12.634 4.698 ( 1.948 3.375 0.000) 3.897 4.709 ( 2.338 4.050 0.000) 4.676 4.908 ( 5.182 8.976 0.000) 10.364 5.095 ( -2.842 -4.923 0.000) 5.685 5.137 ( -0.235 -0.407 0.000) 0.470 5.225 ( 7.238 12.536 0.000) 14.476 5.230 ( -0.892 -1.545 -0.000) 1.784 5.397 ( -1.043 -1.807 0.000) 2.086 5.492 ( -1.483 -2.569 0.000) 2.967 5.578 ( -1.600 -2.771 0.000) 3.200 5.604 ( 1.480 2.563 -0.000) 2.960 5.693 ( -2.742 -4.749 0.000) 5.484 5.748 ( 1.848 3.201 -0.000) 3.696 6.231 ( -5.881 -10.186 0.000) 11.762 6.359 ( 1.723 2.985 -0.000) 3.447 6.453 ( -0.809 -1.401 0.000) 1.618 6.496 ( -6.235 -10.799 -0.000) 12.470 6.640 ( -0.175 -0.303 0.000) 0.350 6.677 ( 0.099 0.171 -0.000) 0.197 6.886 ( 4.273 7.401 0.000) 8.546 6.920 ( 0.598 1.036 0.000) 1.196 7.035 ( 2.996 5.190 0.000) 5.993 7.164 ( 7.803 13.515 0.000) 15.606 7.251 ( 3.358 5.817 0.000) 6.717 7.383 ( -0.677 -1.172 0.000) 1.354 7.766 ( -1.224 -2.121 -0.000) 2.449 7.793 ( -9.702 -16.804 0.000) 19.403 7.865 ( -5.209 -9.023 0.000) 10.419 7.933 ( -3.603 -6.241 0.000) 7.206 7.943 ( -1.677 -2.905 0.000) 3.355 7.986 ( -4.802 -8.317 0.000) 9.604 8.424 ( -3.683 -6.379 0.000) 7.365 8.486 ( -1.523 -2.638 0.000) 3.046 8.607 ( -2.282 -3.953 0.000) 4.565 8.689 ( 2.825 4.893 0.000) 5.650 9.006 ( 5.758 9.972 -0.000) 11.515 9.236 ( 1.147 1.987 0.000) 2.294 9.362 ( 1.803 3.123 0.000) 3.606 9.373 ( 6.731 11.658 0.000) 13.461 9.509 ( -1.868 -3.236 0.000) 3.736 9.734 ( 1.946 3.370 0.000) 3.892 10.356 ( -1.099 -1.904 0.000) 2.198 10.597 ( -5.731 -9.927 0.000) 11.463 10.907 ( -4.041 -7.000 0.000) 8.082 10.958 ( -2.585 -4.477 -0.000) 5.170 11.198 ( 0.860 1.490 0.000) 1.721 11.209 ( 0.595 1.031 0.000) 1.191 11.240 ( 1.020 1.767 0.000) 2.040 11.253 ( 3.849 6.667 0.000) 7.698 11.281 ( 2.075 3.595 0.000) 4.151 11.592 ( -0.208 -0.360 0.000) 0.416 11.724 ( -1.958 -3.392 0.000) 3.917 11.809 ( 0.332 0.576 0.000) 0.665 12.222 ( 1.250 2.166 0.000) 2.501 12.238 ( 1.500 2.598 0.000) 3.000 12.492 ( -0.813 -1.409 0.000) 1.627 12.621 ( -0.470 -0.815 0.000) 0.941 14.649 ( 0.818 1.416 0.000) 1.636 14.781 ( -3.142 -5.442 0.000) 6.284 14.970 ( -2.535 -4.391 0.000) 5.070 14.999 ( -3.788 -6.561 0.000) 7.576 15.064 ( -3.566 -6.177 0.000) 7.133 15.174 ( -0.340 -0.589 -0.000) 0.680 15.194 ( 0.797 1.381 0.000) 1.595 15.378 ( -4.571 -7.917 0.000) 9.141 15.406 ( -2.012 -3.485 -0.000) 4.024 15.570 ( -1.036 -1.794 0.000) 2.071 17.643 ( 2.486 4.307 0.000) 4.973 17.657 ( 2.916 5.050 -0.000) 5.832 17.786 ( -2.560 -4.435 0.000) 5.121 17.937 ( -1.207 -2.091 0.000) 2.415 18.823 ( 4.748 8.224 0.000) 9.497 18.960 ( 4.614 7.992 0.000) 9.228 19.231 ( 1.215 2.105 0.000) 2.431 19.340 ( 2.678 4.639 0.000) 5.356 21.441 ( -17.326 -30.009 0.000) 34.651 22.837 ( -17.048 -29.529 0.000) 34.097 23.595 ( 5.209 9.021 0.000) 10.417 23.993 ( 3.780 6.547 0.000) 7.560 24.111 ( 7.263 12.580 -0.000) 14.526 25.564 ( -9.832 -17.029 0.000) 19.663 27.456 ( 1.670 2.893 0.000) 3.341 27.967 ( -4.631 -8.020 0.000) 9.261 28.244 ( -0.265 -0.458 0.000) 0.529 28.247 ( 0.022 0.037 -0.000) 0.043 28.895 ( 8.073 13.983 0.000) 16.146 29.343 ( -0.538 -0.932 0.000) 1.076 29.990 ( 12.513 21.673 0.000) 25.025 30.413 ( 8.027 13.902 0.000) 16.053 31.044 ( -3.724 -6.450 0.000) 7.448 31.128 ( -0.784 -1.357 0.000) 1.567 31.181 ( -2.098 -3.634 0.000) 4.197 31.302 ( -0.341 -0.590 0.000) 0.681 31.922 ( 2.336 4.047 0.000) 4.673 32.440 ( -4.924 -8.529 0.000) 9.848 ======================= Grid point 147 (27/28) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -10.338 6.927 0.000) 12.444 1.351 ( -0.093 -10.408 0.000) 10.408 1.450 ( -8.723 1.430 0.000) 8.840 1.654 ( 1.269 -10.946 0.000) 11.019 2.482 ( -1.204 -0.271 0.000) 1.235 2.544 ( 1.518 -8.704 0.000) 8.835 2.662 ( 3.104 3.772 0.000) 4.885 2.717 ( -0.853 -0.787 0.000) 1.161 2.727 ( -0.463 3.484 -0.000) 3.515 2.804 ( 1.605 0.812 -0.000) 1.798 2.806 ( -4.943 -2.945 0.000) 5.754 2.847 ( -0.725 -2.685 0.000) 2.781 2.924 ( -2.002 -2.297 0.000) 3.047 2.954 ( 0.563 -1.551 0.000) 1.650 3.096 ( -0.631 2.895 -0.000) 2.963 3.102 ( 0.262 0.804 0.000) 0.846 3.160 ( -4.911 1.312 0.000) 5.083 3.378 ( 8.202 0.572 0.000) 8.222 3.391 ( 4.950 -2.337 0.000) 5.474 3.523 ( -3.264 -2.529 0.000) 4.129 3.537 ( 1.511 -10.633 0.000) 10.740 3.754 ( 0.240 0.893 0.000) 0.925 3.850 ( 2.615 2.942 -0.000) 3.936 3.874 ( -2.934 1.757 0.000) 3.420 3.921 ( -1.690 1.115 0.000) 2.025 4.005 ( 4.392 -4.207 0.000) 6.082 4.145 ( -1.636 2.546 0.000) 3.026 4.379 ( -0.515 7.883 0.000) 7.900 4.472 ( 0.857 -0.702 0.000) 1.108 4.773 ( -0.016 5.680 0.000) 5.680 4.786 ( -0.886 5.587 -0.000) 5.656 4.789 ( 5.982 7.594 0.000) 9.667 4.907 ( 5.038 2.060 0.000) 5.443 4.988 ( -4.172 -2.840 0.000) 5.047 5.139 ( 3.878 8.850 0.000) 9.663 5.202 ( -2.320 6.147 0.000) 6.570 5.205 ( 5.133 4.068 -0.000) 6.549 5.378 ( -1.960 -0.551 0.000) 2.036 5.442 ( 1.107 -2.174 0.000) 2.440 5.453 ( 5.060 4.197 -0.000) 6.574 5.534 ( -0.525 -2.043 0.000) 2.109 5.593 ( -1.559 -4.563 0.000) 4.822 5.658 ( -1.224 4.644 -0.000) 4.803 5.808 ( 1.675 -2.107 0.000) 2.692 5.881 ( -7.900 -11.901 0.000) 14.284 6.372 ( -0.794 -0.133 0.000) 0.805 6.410 ( -2.418 0.301 0.000) 2.436 6.439 ( -1.948 4.183 -0.000) 4.614 6.638 ( 1.902 -3.753 0.000) 4.207 6.722 ( 7.869 -8.963 0.000) 11.927 6.942 ( 2.591 -0.557 0.000) 2.650 6.991 ( 2.275 -2.106 0.000) 3.100 7.138 ( 1.602 5.795 0.000) 6.013 7.292 ( -3.836 1.150 0.000) 4.004 7.356 ( -0.412 1.465 0.000) 1.522 7.438 ( 7.722 8.720 0.000) 11.648 7.501 ( -1.748 -11.858 0.000) 11.986 7.622 ( -11.240 3.564 0.000) 11.791 7.695 ( -5.469 -5.544 0.000) 7.788 7.807 ( -6.961 3.029 0.000) 7.591 7.877 ( -3.206 7.811 0.000) 8.443 7.977 ( 3.457 -3.251 0.000) 4.745 8.298 ( -5.566 0.653 0.000) 5.605 8.445 ( 8.114 -16.464 0.000) 18.355 8.494 ( 0.459 -8.930 -0.000) 8.941 8.800 ( 6.478 -4.697 0.000) 8.002 9.174 ( 0.752 14.373 -0.000) 14.393 9.268 ( -3.676 8.608 0.000) 9.360 9.355 ( -11.981 4.472 0.000) 12.788 9.435 ( 2.237 1.086 0.000) 2.487 9.655 ( 12.387 -1.239 0.000) 12.449 9.792 ( 1.033 -1.567 0.000) 1.877 10.334 ( 0.602 -0.809 0.000) 1.009 10.417 ( -3.227 -6.177 0.000) 6.969 10.779 ( -3.323 -1.961 0.000) 3.859 10.871 ( -1.086 -3.787 -0.000) 3.940 11.224 ( -0.064 1.027 0.000) 1.029 11.243 ( 1.627 1.172 0.000) 2.006 11.267 ( 0.407 0.135 0.000) 0.429 11.324 ( 0.594 1.199 0.000) 1.339 11.371 ( 0.863 4.592 0.000) 4.673 11.588 ( 0.166 -0.052 0.000) 0.174 11.657 ( -1.007 -2.866 0.000) 3.038 11.831 ( 0.347 1.488 0.000) 1.528 12.268 ( 1.230 1.193 0.000) 1.714 12.282 ( 0.776 1.055 0.000) 1.309 12.462 ( -0.904 -0.514 0.000) 1.040 12.615 ( -0.952 1.804 0.000) 2.040 14.571 ( -5.318 -1.804 0.000) 5.615 14.737 ( 2.710 -3.480 0.000) 4.411 14.832 ( -0.194 -8.862 0.000) 8.864 14.846 ( -2.173 -7.392 0.000) 7.705 15.014 ( -2.142 3.562 0.000) 4.157 15.167 ( -2.604 1.095 -0.000) 2.825 15.207 ( 1.884 -1.631 0.000) 2.492 15.293 ( 1.604 -5.763 0.000) 5.982 15.349 ( -1.436 0.315 0.000) 1.470 15.566 ( -0.652 2.545 0.000) 2.627 17.709 ( -4.188 2.804 -0.000) 5.040 17.722 ( 1.275 2.773 0.000) 3.052 17.740 ( 0.886 2.831 0.000) 2.966 17.912 ( 2.217 -4.564 0.000) 5.074 18.970 ( 2.966 3.728 0.000) 4.764 19.096 ( 2.222 3.781 -0.000) 4.386 19.260 ( -1.762 4.039 0.000) 4.407 19.416 ( 2.799 -0.672 0.000) 2.878 20.970 ( -7.252 -12.077 0.000) 14.087 22.361 ( -6.614 -13.918 -0.000) 15.409 23.771 ( 2.414 7.836 0.000) 8.199 24.043 ( 0.878 -2.602 0.000) 2.746 24.388 ( 2.866 16.633 -0.000) 16.878 25.218 ( -4.510 -17.487 0.000) 18.059 27.536 ( 1.433 5.084 0.000) 5.282 27.813 ( -2.920 -5.998 0.000) 6.671 28.236 ( 0.250 -0.840 0.000) 0.877 28.248 ( -0.177 0.363 0.000) 0.404 29.108 ( 3.037 6.764 0.000) 7.414 29.309 ( -1.073 -2.146 0.000) 2.400 30.409 ( 9.489 14.207 0.000) 17.084 30.742 ( 9.918 12.138 0.000) 15.675 30.872 ( -5.576 -7.586 0.000) 9.415 31.063 ( -6.717 -4.147 0.000) 7.894 31.108 ( -0.585 0.063 0.000) 0.588 31.268 ( 0.168 -3.476 0.000) 3.480 32.031 ( 4.519 3.839 0.000) 5.930 32.248 ( -5.686 -6.932 0.000) 8.965 ======================= Grid point 159 (28/28) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -0.459 -0.796 0.000) 0.919 1.200 ( 0.459 0.795 0.000) 0.918 1.502 ( -0.493 -0.854 0.000) 0.986 1.502 ( 0.493 0.854 0.000) 0.986 2.394 ( -0.000 -0.000 0.000) 0.000 2.479 ( -0.000 -0.000 0.000) 0.000 2.706 ( -0.216 -0.374 0.000) 0.432 2.706 ( 0.216 0.374 0.000) 0.432 2.723 ( -0.000 -0.000 0.000) 0.000 2.800 ( -0.000 -0.000 0.000) 0.000 2.857 ( -1.669 -2.890 -0.000) 3.337 2.857 ( 1.669 2.890 -0.000) 3.337 2.886 ( -2.486 -4.305 0.000) 4.971 2.886 ( 2.486 4.305 0.000) 4.971 3.106 ( -0.000 -0.000 0.000) 0.000 3.150 ( -0.000 -0.000 -0.000) 0.000 3.278 ( -4.673 -8.094 0.000) 9.347 3.278 ( 4.673 8.094 0.000) 9.347 3.378 ( 0.000 0.000 0.000) 0.000 3.423 ( -2.159 -3.740 0.000) 4.319 3.423 ( 2.159 3.740 -0.000) 4.319 3.765 ( -0.000 -0.000 0.000) 0.000 3.910 ( -1.114 -1.929 0.000) 2.227 3.910 ( 1.114 1.929 -0.000) 2.227 3.925 ( -1.538 -2.664 0.000) 3.076 3.925 ( 1.538 2.664 -0.000) 3.076 4.186 ( -0.000 -0.000 0.000) 0.000 4.480 ( -0.540 -0.935 0.000) 1.080 4.480 ( 0.540 0.935 0.000) 1.080 4.858 ( -0.270 -0.468 0.000) 0.541 4.858 ( 0.270 0.468 0.000) 0.541 4.893 ( -0.000 -0.000 0.000) 0.000 4.914 ( -0.446 -0.773 -0.000) 0.893 4.914 ( 0.446 0.773 -0.000) 0.893 5.238 ( 0.000 0.000 0.000) 0.000 5.275 ( -0.000 -0.000 0.000) 0.000 5.369 ( -1.471 -2.549 0.000) 2.943 5.369 ( 1.471 2.549 0.000) 2.943 5.455 ( -4.308 -7.462 0.000) 8.617 5.455 ( 4.308 7.462 0.000) 8.617 5.504 ( -0.508 -0.880 0.000) 1.016 5.504 ( 0.508 0.880 0.000) 1.016 5.662 ( -0.000 -0.000 0.000) 0.000 5.769 ( -2.178 -3.772 0.000) 4.356 5.769 ( 2.178 3.772 0.000) 4.356 6.356 ( -0.000 -0.000 0.000) 0.000 6.424 ( -0.000 -0.000 0.000) 0.000 6.562 ( -3.205 -5.551 0.000) 6.410 6.562 ( 3.205 5.551 0.000) 6.410 6.585 ( -0.000 -0.000 0.000) 0.000 6.926 ( -0.315 -0.546 0.000) 0.631 6.926 ( 0.315 0.546 0.000) 0.631 7.282 ( 0.000 0.000 0.000) 0.000 7.307 ( -0.700 -1.213 0.000) 1.401 7.307 ( 0.700 1.213 0.000) 1.401 7.369 ( -0.000 -0.000 0.000) 0.000 7.593 ( -2.044 -3.540 0.000) 4.088 7.593 ( 2.044 3.540 0.000) 4.088 7.628 ( -0.000 -0.000 0.000) 0.000 7.872 ( -0.000 -0.000 0.000) 0.000 8.038 ( -0.000 -0.000 0.000) 0.000 8.096 ( -7.645 -13.242 0.000) 15.290 8.096 ( 7.645 13.242 0.000) 15.290 8.320 ( -0.045 -0.077 0.000) 0.089 8.320 ( 0.045 0.077 -0.000) 0.089 8.738 ( -0.000 -0.000 0.000) 0.000 9.324 ( -0.000 -0.000 0.000) 0.000 9.413 ( -2.084 -3.610 0.000) 4.169 9.413 ( 2.084 3.610 0.000) 4.169 9.538 ( -4.536 -7.857 0.000) 9.073 9.538 ( 4.536 7.857 0.000) 9.073 9.751 ( -0.000 -0.000 0.000) 0.000 10.333 ( -0.712 -1.233 0.000) 1.424 10.333 ( 0.712 1.233 0.000) 1.424 10.793 ( -1.463 -2.534 -0.000) 2.926 10.793 ( 1.463 2.534 0.000) 2.926 11.241 ( -0.000 -0.000 0.000) 0.000 11.260 ( -0.191 -0.331 0.000) 0.383 11.260 ( 0.191 0.331 0.000) 0.383 11.332 ( -0.000 -0.000 0.000) 0.000 11.436 ( -0.000 -0.000 0.000) 0.000 11.604 ( -0.879 -1.523 0.000) 1.759 11.604 ( 0.879 1.523 0.000) 1.759 11.851 ( -0.000 -0.000 0.000) 0.000 12.287 ( -0.235 -0.408 0.000) 0.471 12.287 ( 0.235 0.408 0.000) 0.471 12.458 ( -0.000 -0.000 0.000) 0.000 12.644 ( -0.000 -0.000 0.000) 0.000 14.570 ( -0.000 -0.000 0.000) 0.000 14.693 ( -0.882 -1.527 0.000) 1.764 14.693 ( 0.882 1.527 0.000) 1.764 14.754 ( -0.000 -0.000 0.000) 0.000 15.119 ( -2.690 -4.659 0.000) 5.379 15.119 ( 2.690 4.659 -0.000) 5.379 15.201 ( -1.416 -2.452 0.000) 2.832 15.201 ( 1.416 2.452 -0.000) 2.832 15.368 ( -0.000 -0.000 0.000) 0.000 15.598 ( -0.000 -0.000 -0.000) 0.000 17.765 ( -0.351 -0.608 -0.000) 0.703 17.765 ( 0.351 0.608 -0.000) 0.702 17.802 ( -2.662 -4.610 0.000) 5.324 17.802 ( 2.662 4.610 0.000) 5.324 19.010 ( -0.000 -0.000 0.000) 0.000 19.140 ( -0.000 -0.000 -0.000) 0.000 19.359 ( -2.205 -3.820 0.000) 4.411 19.359 ( 2.205 3.820 0.000) 4.411 20.834 ( -0.000 -0.000 0.000) 0.000 22.201 ( -0.000 -0.000 0.000) 0.000 23.935 ( -3.537 -6.126 0.000) 7.074 23.935 ( 3.537 6.126 0.000) 7.074 24.798 ( -10.480 -18.152 0.000) 20.960 24.798 ( 10.480 18.152 0.000) 20.960 27.671 ( -3.556 -6.159 0.000) 7.112 27.671 ( 3.556 6.159 0.000) 7.112 28.225 ( -0.000 -0.000 0.000) 0.000 28.253 ( -0.000 -0.000 0.000) 0.000 29.235 ( -2.472 -4.281 0.000) 4.944 29.235 ( 2.472 4.281 0.000) 4.944 30.678 ( -5.473 -9.480 0.000) 10.947 30.678 ( 5.473 9.480 0.000) 10.947 30.959 ( -3.558 -6.162 0.000) 7.115 30.959 ( 3.558 6.162 0.000) 7.115 31.112 ( -0.000 -0.000 0.000) 0.000 31.206 ( -0.000 -0.000 0.000) 0.000 32.120 ( -2.468 -4.275 0.000) 4.936 32.120 ( 2.468 4.275 0.000) 4.936 =================== 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 3/27216 10.0 42.677 42.677 72.777 0.000 0.000 0.000 3/27216 20.0 9.841 9.841 18.299 -0.000 0.000 0.000 3/27216 30.0 4.361 4.361 10.718 -0.000 0.000 0.000 3/27216 40.0 2.678 2.678 8.119 -0.000 0.000 0.000 3/27216 50.0 1.941 1.941 6.598 -0.000 0.000 0.000 3/27216 60.0 1.543 1.543 5.562 -0.000 0.000 0.000 3/27216 70.0 1.296 1.296 4.814 -0.000 0.000 0.000 3/27216 80.0 1.128 1.128 4.257 -0.000 0.000 0.000 3/27216 90.0 1.006 1.006 3.832 -0.000 0.000 0.000 3/27216 100.0 0.913 0.913 3.501 -0.000 0.000 0.000 3/27216 110.0 0.839 0.839 3.238 -0.000 0.000 0.000 3/27216 120.0 0.780 0.780 3.027 -0.000 0.000 0.000 3/27216 130.0 0.730 0.730 2.854 -0.000 0.000 0.000 3/27216 140.0 0.688 0.688 2.709 -0.000 0.000 0.000 3/27216 150.0 0.651 0.651 2.587 -0.000 0.000 0.000 3/27216 160.0 0.620 0.620 2.481 -0.000 0.000 0.000 3/27216 170.0 0.592 0.592 2.388 -0.000 0.000 0.000 3/27216 180.0 0.567 0.567 2.306 -0.000 0.000 0.000 3/27216 190.0 0.544 0.544 2.231 -0.000 0.000 0.000 3/27216 200.0 0.524 0.524 2.163 -0.000 0.000 0.000 3/27216 210.0 0.506 0.506 2.100 -0.000 0.000 0.000 3/27216 220.0 0.489 0.489 2.041 -0.000 0.000 0.000 3/27216 230.0 0.473 0.473 1.986 -0.000 0.000 0.000 3/27216 240.0 0.459 0.459 1.935 -0.000 0.000 0.000 3/27216 250.0 0.445 0.445 1.885 -0.000 0.000 0.000 3/27216 260.0 0.432 0.432 1.839 -0.000 0.000 0.000 3/27216 270.0 0.421 0.421 1.794 -0.000 0.000 0.000 3/27216 280.0 0.409 0.409 1.752 -0.000 0.000 0.000 3/27216 290.0 0.399 0.399 1.711 -0.000 0.000 0.000 3/27216 300.0 0.389 0.389 1.672 -0.000 0.000 0.000 3/27216 310.0 0.379 0.379 1.635 -0.000 0.000 0.000 3/27216 320.0 0.370 0.370 1.599 -0.000 0.000 0.000 3/27216 330.0 0.362 0.362 1.564 -0.000 0.000 0.000 3/27216 340.0 0.354 0.354 1.531 -0.000 0.000 0.000 3/27216 350.0 0.346 0.346 1.499 -0.000 0.000 0.000 3/27216 360.0 0.339 0.339 1.468 -0.000 0.000 0.000 3/27216 370.0 0.331 0.331 1.438 -0.000 0.000 0.000 3/27216 380.0 0.325 0.325 1.409 -0.000 0.000 0.000 3/27216 390.0 0.318 0.318 1.382 -0.000 0.000 0.000 3/27216 400.0 0.312 0.312 1.355 -0.000 0.000 0.000 3/27216 410.0 0.306 0.306 1.329 -0.000 0.000 0.000 3/27216 420.0 0.300 0.300 1.304 -0.000 0.000 0.000 3/27216 430.0 0.294 0.294 1.280 -0.000 0.000 0.000 3/27216 440.0 0.289 0.289 1.257 -0.000 0.000 0.000 3/27216 450.0 0.283 0.283 1.234 -0.000 0.000 0.000 3/27216 460.0 0.278 0.278 1.212 -0.000 0.000 0.000 3/27216 470.0 0.274 0.274 1.191 -0.000 0.000 0.000 3/27216 480.0 0.269 0.269 1.170 -0.000 0.000 0.000 3/27216 490.0 0.264 0.264 1.150 -0.000 0.000 0.000 3/27216 500.0 0.260 0.260 1.131 -0.000 0.000 0.000 3/27216 510.0 0.255 0.255 1.112 -0.000 0.000 0.000 3/27216 520.0 0.251 0.251 1.094 -0.000 0.000 0.000 3/27216 530.0 0.247 0.247 1.077 -0.000 0.000 0.000 3/27216 540.0 0.243 0.243 1.060 -0.000 0.000 0.000 3/27216 550.0 0.240 0.240 1.043 -0.000 0.000 0.000 3/27216 560.0 0.236 0.236 1.027 -0.000 0.000 0.000 3/27216 570.0 0.232 0.232 1.011 -0.000 0.000 0.000 3/27216 580.0 0.229 0.229 0.996 -0.000 0.000 0.000 3/27216 590.0 0.226 0.226 0.981 -0.000 0.000 0.000 3/27216 600.0 0.222 0.222 0.967 -0.000 0.000 0.000 3/27216 610.0 0.219 0.219 0.953 -0.000 0.000 0.000 3/27216 620.0 0.216 0.216 0.939 -0.000 0.000 0.000 3/27216 630.0 0.213 0.213 0.926 -0.000 0.000 0.000 3/27216 640.0 0.210 0.210 0.913 -0.000 0.000 0.000 3/27216 650.0 0.207 0.207 0.900 -0.000 0.000 0.000 3/27216 660.0 0.204 0.204 0.888 -0.000 0.000 0.000 3/27216 670.0 0.202 0.202 0.876 -0.000 0.000 0.000 3/27216 680.0 0.199 0.199 0.865 -0.000 0.000 0.000 3/27216 690.0 0.196 0.196 0.853 -0.000 0.000 0.000 3/27216 700.0 0.194 0.194 0.842 -0.000 0.000 0.000 3/27216 710.0 0.191 0.191 0.831 -0.000 0.000 0.000 3/27216 720.0 0.189 0.189 0.821 -0.000 0.000 0.000 3/27216 730.0 0.187 0.187 0.811 -0.000 0.000 0.000 3/27216 740.0 0.184 0.184 0.801 -0.000 0.000 0.000 3/27216 750.0 0.182 0.182 0.791 -0.000 0.000 0.000 3/27216 760.0 0.180 0.180 0.781 -0.000 0.000 0.000 3/27216 770.0 0.178 0.178 0.772 -0.000 0.000 0.000 3/27216 780.0 0.176 0.176 0.763 -0.000 0.000 0.000 3/27216 790.0 0.174 0.174 0.754 -0.000 0.000 0.000 3/27216 800.0 0.172 0.172 0.745 -0.000 0.000 0.000 3/27216 810.0 0.170 0.170 0.736 -0.000 0.000 0.000 3/27216 820.0 0.168 0.168 0.728 -0.000 0.000 0.000 3/27216 830.0 0.166 0.166 0.720 -0.000 0.000 0.000 3/27216 840.0 0.164 0.164 0.712 -0.000 0.000 0.000 3/27216 850.0 0.162 0.162 0.704 -0.000 0.000 0.000 3/27216 860.0 0.161 0.161 0.696 -0.000 0.000 0.000 3/27216 870.0 0.159 0.159 0.689 -0.000 0.000 0.000 3/27216 880.0 0.157 0.157 0.682 -0.000 0.000 0.000 3/27216 890.0 0.156 0.156 0.674 -0.000 0.000 0.000 3/27216 900.0 0.154 0.154 0.667 -0.000 0.000 0.000 3/27216 910.0 0.152 0.152 0.660 -0.000 0.000 0.000 3/27216 920.0 0.151 0.151 0.654 -0.000 0.000 0.000 3/27216 930.0 0.149 0.149 0.647 -0.000 0.000 0.000 3/27216 940.0 0.148 0.148 0.640 -0.000 0.000 0.000 3/27216 950.0 0.146 0.146 0.634 -0.000 0.000 0.000 3/27216 960.0 0.145 0.145 0.628 -0.000 0.000 0.000 3/27216 970.0 0.144 0.144 0.622 -0.000 0.000 0.000 3/27216 980.0 0.142 0.142 0.616 -0.000 0.000 0.000 3/27216 990.0 0.141 0.141 0.610 -0.000 0.000 0.000 3/27216 1000.0 0.139 0.139 0.604 -0.000 0.000 0.000 3/27216 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:34:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|