----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:20:34]------------------------- 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 9.041921441704696 0.000000000000000 0.000000000000000 b -4.520960720852348 7.830533667539482 0.000000000000000 c 0.000000000000000 0.000000000000000 7.736279000000000 Atomic positions (fractional): *1 O 0.77428930917647 0.00000000000000 0.50000000000000 15.999 2 O 0.22571069082353 0.22571069082353 0.50000000000000 15.999 3 O 0.00000000000000 0.77428930917647 0.50000000000000 15.999 *4 O 0.30491598545828 0.48708146924255 0.71319436712506 15.999 5 O 0.18216548378427 0.69508401454172 0.71319436712506 15.999 6 O 0.51291853075745 0.81783451621573 0.71319436712506 15.999 7 O 0.81783451621573 0.51291853075745 0.28680563287494 15.999 8 O 0.51291853075745 0.81783451621573 0.28680563287494 15.999 9 O 0.30491598545828 0.48708146924255 0.28680563287494 15.999 10 O 0.18216548378427 0.69508401454172 0.28680563287494 15.999 11 O 0.48708146924255 0.30491598545828 0.71319436712506 15.999 12 O 0.69508401454172 0.18216548378427 0.71319436712506 15.999 13 O 0.69508401454172 0.18216548378427 0.28680563287494 15.999 *14 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 15 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 *16 O 0.00000000000000 0.71840219191911 0.00000000000000 15.999 17 O 0.28159780808089 0.28159780808089 0.00000000000000 15.999 18 O 0.71840219191911 0.00000000000000 0.00000000000000 15.999 *19 O 0.00000000000000 0.17830005403465 0.76823486658625 15.999 20 O 0.82169994596535 0.82169994596535 0.23176513341375 15.999 21 O 0.17830005403465 0.00000000000000 0.23176513341375 15.999 22 O 0.17830005403465 0.00000000000000 0.76823486658625 15.999 23 O 0.82169994596535 0.82169994596535 0.76823486658625 15.999 24 O 0.00000000000000 0.17830005403465 0.23176513341375 15.999 25 O 0.81783451621573 0.51291853075745 0.71319436712506 15.999 26 O 0.48708146924255 0.30491598545828 0.28680563287494 15.999 *27 Si 0.66666666666667 0.33333333333333 0.79224050571739 28.085 28 Si 0.66666666666667 0.33333333333333 0.20775949428261 28.085 29 Si 0.33333333333333 0.66666666666667 0.20775949428261 28.085 30 Si 0.33333333333333 0.66666666666667 0.79224050571739 28.085 *31 Ba 0.60432555265834 0.60432555265834 0.50000000000000 137.327 32 Ba 0.39567444734166 0.00000000000000 0.50000000000000 137.327 33 Ba 0.00000000000000 0.39567444734166 0.50000000000000 137.327 *34 Ta 0.76160094023913 0.00000000000000 0.24432593834438 180.948 35 Ta 0.23839905976087 0.23839905976087 0.24432593834438 180.948 36 Ta 0.00000000000000 0.76160094023913 0.75567406165562 180.948 37 Ta 0.23839905976087 0.23839905976087 0.75567406165562 180.948 38 Ta 0.00000000000000 0.76160094023913 0.24432593834438 180.948 39 Ta 0.76160094023913 0.00000000000000 0.75567406165562 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.041921441704696 0.000000000000000 0.000000000000000 b -4.520960720852348 7.830533667539482 0.000000000000000 c 0.000000000000000 0.000000000000000 7.736279000000000 Atomic positions (fractional): *1 O 0.77428930917647 0.00000000000000 0.50000000000000 15.999 > 1 2 O 0.22571069082353 0.22571069082353 0.50000000000000 15.999 > 2 3 O 0.00000000000000 0.77428930917647 0.50000000000000 15.999 > 3 *4 O 0.30491598545828 0.48708146924255 0.71319436712506 15.999 > 4 5 O 0.18216548378427 0.69508401454172 0.71319436712506 15.999 > 5 6 O 0.51291853075745 0.81783451621573 0.71319436712506 15.999 > 6 7 O 0.81783451621573 0.51291853075745 0.28680563287494 15.999 > 7 8 O 0.51291853075745 0.81783451621573 0.28680563287494 15.999 > 8 9 O 0.30491598545828 0.48708146924255 0.28680563287494 15.999 > 9 10 O 0.18216548378427 0.69508401454172 0.28680563287494 15.999 > 10 11 O 0.48708146924255 0.30491598545828 0.71319436712506 15.999 > 11 12 O 0.69508401454172 0.18216548378427 0.71319436712506 15.999 > 12 13 O 0.69508401454172 0.18216548378427 0.28680563287494 15.999 > 13 *14 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 14 15 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 15 *16 O 0.00000000000000 0.71840219191911 0.00000000000000 15.999 > 16 17 O 0.28159780808089 0.28159780808089 0.00000000000000 15.999 > 17 18 O 0.71840219191911 0.00000000000000 0.00000000000000 15.999 > 18 *19 O 0.00000000000000 0.17830005403465 0.76823486658625 15.999 > 19 20 O 0.82169994596535 0.82169994596535 0.23176513341375 15.999 > 20 21 O 0.17830005403465 0.00000000000000 0.23176513341375 15.999 > 21 22 O 0.17830005403465 0.00000000000000 0.76823486658625 15.999 > 22 23 O 0.82169994596535 0.82169994596535 0.76823486658625 15.999 > 23 24 O 0.00000000000000 0.17830005403465 0.23176513341375 15.999 > 24 25 O 0.81783451621573 0.51291853075745 0.71319436712506 15.999 > 25 26 O 0.48708146924255 0.30491598545828 0.28680563287494 15.999 > 26 *27 Si 0.66666666666667 0.33333333333333 0.79224050571739 28.085 > 27 28 Si 0.66666666666667 0.33333333333333 0.20775949428261 28.085 > 28 29 Si 0.33333333333333 0.66666666666667 0.20775949428261 28.085 > 29 30 Si 0.33333333333333 0.66666666666667 0.79224050571739 28.085 > 30 *31 Ba 0.60432555265834 0.60432555265834 0.50000000000000 137.327 > 31 32 Ba 0.39567444734166 0.00000000000000 0.50000000000000 137.327 > 32 33 Ba 0.00000000000000 0.39567444734166 0.50000000000000 137.327 > 33 *34 Ta 0.76160094023913 0.00000000000000 0.24432593834438 180.948 > 34 35 Ta 0.23839905976087 0.23839905976087 0.24432593834438 180.948 > 35 36 Ta 0.00000000000000 0.76160094023913 0.75567406165562 180.948 > 36 37 Ta 0.23839905976087 0.23839905976087 0.75567406165562 180.948 > 37 38 Ta 0.00000000000000 0.76160094023913 0.24432593834438 180.948 > 38 39 Ta 0.76160094023913 0.00000000000000 0.75567406165562 180.948 > 39 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.041921441704696 0.000000000000000 0.000000000000000 b -4.520960720852348 7.830533667539482 0.000000000000000 c 0.000000000000000 0.000000000000000 15.472557999999999 Atomic positions (fractional): *1 O 0.77428930917647 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.77428930917647 0.00000000000000 0.75000000000000 15.999 > 1 3 O 0.22571069082353 0.22571069082353 0.25000000000000 15.999 > 2 4 O 0.22571069082353 0.22571069082353 0.75000000000000 15.999 > 2 5 O 0.00000000000000 0.77428930917647 0.25000000000000 15.999 > 3 6 O 0.00000000000000 0.77428930917647 0.75000000000000 15.999 > 3 *7 O 0.30491598545828 0.48708146924255 0.35659718356253 15.999 > 4 8 O 0.30491598545828 0.48708146924255 0.85659718356253 15.999 > 4 9 O 0.18216548378427 0.69508401454172 0.35659718356253 15.999 > 5 10 O 0.18216548378427 0.69508401454172 0.85659718356253 15.999 > 5 11 O 0.51291853075745 0.81783451621573 0.35659718356253 15.999 > 6 12 O 0.51291853075745 0.81783451621573 0.85659718356253 15.999 > 6 13 O 0.81783451621573 0.51291853075745 0.14340281643747 15.999 > 7 14 O 0.81783451621573 0.51291853075745 0.64340281643747 15.999 > 7 15 O 0.51291853075745 0.81783451621573 0.14340281643747 15.999 > 8 16 O 0.51291853075745 0.81783451621573 0.64340281643747 15.999 > 8 17 O 0.30491598545828 0.48708146924255 0.14340281643747 15.999 > 9 18 O 0.30491598545828 0.48708146924255 0.64340281643747 15.999 > 9 19 O 0.18216548378427 0.69508401454172 0.14340281643747 15.999 > 10 20 O 0.18216548378427 0.69508401454172 0.64340281643747 15.999 > 10 21 O 0.48708146924255 0.30491598545828 0.35659718356253 15.999 > 11 22 O 0.48708146924255 0.30491598545828 0.85659718356253 15.999 > 11 23 O 0.69508401454172 0.18216548378427 0.35659718356253 15.999 > 12 24 O 0.69508401454172 0.18216548378427 0.85659718356253 15.999 > 12 25 O 0.69508401454172 0.18216548378427 0.14340281643747 15.999 > 13 26 O 0.69508401454172 0.18216548378427 0.64340281643747 15.999 > 13 *27 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 14 28 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 14 29 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 15 30 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 15 *31 O 0.00000000000000 0.71840219191911 0.00000000000000 15.999 > 16 32 O 0.00000000000000 0.71840219191911 0.50000000000000 15.999 > 16 33 O 0.28159780808089 0.28159780808089 0.00000000000000 15.999 > 17 34 O 0.28159780808089 0.28159780808089 0.50000000000000 15.999 > 17 35 O 0.71840219191911 0.00000000000000 0.00000000000000 15.999 > 18 36 O 0.71840219191911 0.00000000000000 0.50000000000000 15.999 > 18 *37 O 0.00000000000000 0.17830005403465 0.38411743329312 15.999 > 19 38 O 0.00000000000000 0.17830005403465 0.88411743329312 15.999 > 19 39 O 0.82169994596535 0.82169994596535 0.11588256670688 15.999 > 20 40 O 0.82169994596535 0.82169994596535 0.61588256670688 15.999 > 20 41 O 0.17830005403465 0.00000000000000 0.11588256670688 15.999 > 21 42 O 0.17830005403465 0.00000000000000 0.61588256670688 15.999 > 21 43 O 0.17830005403465 0.00000000000000 0.38411743329312 15.999 > 22 44 O 0.17830005403465 0.00000000000000 0.88411743329312 15.999 > 22 45 O 0.82169994596535 0.82169994596535 0.38411743329312 15.999 > 23 46 O 0.82169994596535 0.82169994596535 0.88411743329312 15.999 > 23 47 O 0.00000000000000 0.17830005403465 0.11588256670688 15.999 > 24 48 O 0.00000000000000 0.17830005403465 0.61588256670688 15.999 > 24 49 O 0.81783451621573 0.51291853075745 0.35659718356253 15.999 > 25 50 O 0.81783451621573 0.51291853075745 0.85659718356253 15.999 > 25 51 O 0.48708146924255 0.30491598545828 0.14340281643747 15.999 > 26 52 O 0.48708146924255 0.30491598545828 0.64340281643747 15.999 > 26 *53 Si 0.66666666666667 0.33333333333333 0.39612025285870 28.085 > 27 54 Si 0.66666666666667 0.33333333333333 0.89612025285870 28.085 > 27 55 Si 0.66666666666667 0.33333333333333 0.10387974714130 28.085 > 28 56 Si 0.66666666666667 0.33333333333333 0.60387974714130 28.085 > 28 57 Si 0.33333333333333 0.66666666666667 0.10387974714130 28.085 > 29 58 Si 0.33333333333333 0.66666666666667 0.60387974714130 28.085 > 29 59 Si 0.33333333333333 0.66666666666667 0.39612025285870 28.085 > 30 60 Si 0.33333333333333 0.66666666666667 0.89612025285870 28.085 > 30 *61 Ba 0.60432555265834 0.60432555265834 0.25000000000000 137.327 > 31 62 Ba 0.60432555265834 0.60432555265834 0.75000000000000 137.327 > 31 63 Ba 0.39567444734166 0.00000000000000 0.25000000000000 137.327 > 32 64 Ba 0.39567444734166 0.00000000000000 0.75000000000000 137.327 > 32 65 Ba 0.00000000000000 0.39567444734166 0.25000000000000 137.327 > 33 66 Ba 0.00000000000000 0.39567444734166 0.75000000000000 137.327 > 33 *67 Ta 0.76160094023913 0.00000000000000 0.12216296917219 180.948 > 34 68 Ta 0.76160094023913 0.00000000000000 0.62216296917219 180.948 > 34 69 Ta 0.23839905976087 0.23839905976087 0.12216296917219 180.948 > 35 70 Ta 0.23839905976087 0.23839905976087 0.62216296917219 180.948 > 35 71 Ta 0.00000000000000 0.76160094023913 0.37783703082781 180.948 > 36 72 Ta 0.00000000000000 0.76160094023913 0.87783703082781 180.948 > 36 73 Ta 0.23839905976087 0.23839905976087 0.37783703082781 180.948 > 37 74 Ta 0.23839905976087 0.23839905976087 0.87783703082781 180.948 > 37 75 Ta 0.00000000000000 0.76160094023913 0.12216296917219 180.948 > 38 76 Ta 0.00000000000000 0.76160094023913 0.62216296917219 180.948 > 38 77 Ta 0.76160094023913 0.00000000000000 0.37783703082781 180.948 > 39 78 Ta 0.76160094023913 0.00000000000000 0.87783703082781 180.948 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9567068 0.0000000 0.0000000 0.0000000 3.9567068 0.0000000 0.0000000 0.0000000 4.6166404 -------------------------- Born effective charges -------------------------- 1 O -1.3091167 -0.0000000 -0.0000000 0.0000000 -1.4540229 0.0000000 0.0000000 0.0000000 -6.5245750 2 O -1.4177964 0.0627462 -0.0000000 0.0627462 -1.3453433 0.0000000 0.0000000 0.0000000 -6.5245750 3 O -1.4177964 -0.0627462 -0.0000000 -0.0627462 -1.3453433 0.0000000 0.0000000 0.0000000 -6.5245750 4 O -1.7631526 0.3226071 0.1102733 0.7503335 -4.1528157 0.0021267 0.0829354 -0.1918116 -1.5708236 5 O -4.0199969 0.5526561 -0.0532948 0.9803825 -1.8959715 -0.0965628 -0.2075814 0.0240817 -1.5708236 6 O -3.0908030 -1.5168528 -0.0569784 -1.0891265 -2.8251653 0.0944361 0.1246460 0.1677299 -1.5708236 7 O -1.7631526 -0.3226071 -0.1102733 -0.7503335 -4.1528157 0.0021267 -0.0829354 -0.1918116 -1.5708236 8 O -3.0908030 -1.5168528 0.0569784 -1.0891265 -2.8251653 -0.0944361 -0.1246460 -0.1677299 -1.5708236 9 O -1.7631526 0.3226071 -0.1102733 0.7503335 -4.1528157 -0.0021267 -0.0829354 0.1918116 -1.5708236 10 O -4.0199969 0.5526561 0.0532948 0.9803825 -1.8959715 0.0965628 0.2075814 -0.0240817 -1.5708236 11 O -4.0199969 -0.5526561 -0.0532948 -0.9803825 -1.8959715 0.0965628 -0.2075814 -0.0240817 -1.5708236 12 O -3.0908030 1.5168528 -0.0569784 1.0891265 -2.8251653 -0.0944361 0.1246460 -0.1677299 -1.5708236 13 O -3.0908030 1.5168528 0.0569784 1.0891265 -2.8251653 0.0944361 -0.1246460 0.1677299 -1.5708236 14 O -1.3081563 -0.1348410 -0.0000000 0.1348410 -1.3081563 0.0000000 0.0000000 0.0000000 -3.5531460 15 O -1.3081563 0.1348410 -0.0000000 -0.1348410 -1.3081563 0.0000000 0.0000000 0.0000000 -3.5531460 16 O -0.9809997 0.1031039 -0.0000000 0.1031039 -1.1000539 0.0000000 0.0000000 0.0000000 -7.3070625 17 O -0.9809997 -0.1031039 -0.0000000 -0.1031039 -1.1000539 0.0000000 0.0000000 0.0000000 -7.3070625 18 O -1.1595809 0.0000000 -0.0000000 0.0000000 -0.9214727 0.0000000 0.0000000 0.0000000 -7.3070625 19 O -4.0350401 -1.4838452 -0.1145637 -1.4838452 -2.3216432 0.1984302 -0.0692747 0.1199872 -1.3982774 20 O -4.0350401 1.4838452 0.1145637 1.4838452 -2.3216432 0.1984302 0.0692747 0.1199872 -1.3982774 21 O -1.4649448 -0.0000000 -0.2291274 0.0000000 -4.8917385 0.0000000 -0.1385493 0.0000000 -1.3982774 22 O -1.4649448 -0.0000000 0.2291274 0.0000000 -4.8917385 0.0000000 0.1385493 -0.0000000 -1.3982774 23 O -4.0350401 1.4838452 -0.1145637 1.4838452 -2.3216432 -0.1984302 -0.0692747 -0.1199872 -1.3982774 24 O -4.0350401 -1.4838452 0.1145637 -1.4838452 -2.3216432 -0.1984302 0.0692747 -0.1199872 -1.3982774 25 O -1.7631526 -0.3226071 0.1102733 -0.7503335 -4.1528157 -0.0021267 0.0829354 0.1918116 -1.5708236 26 O -4.0199969 -0.5526561 0.0532948 -0.9803825 -1.8959715 -0.0965628 0.2075814 0.0240817 -1.5708236 27 Si 4.1692564 -0.4455944 -0.0000000 0.4455944 4.1692564 0.0000000 0.0000000 0.0000000 3.5046259 28 Si 4.1692564 -0.4455944 -0.0000000 0.4455944 4.1692564 0.0000000 0.0000000 0.0000000 3.5046259 29 Si 4.1692564 0.4455944 -0.0000000 -0.4455944 4.1692564 0.0000000 0.0000000 0.0000000 3.5046259 30 Si 4.1692564 0.4455944 -0.0000000 -0.4455944 4.1692564 0.0000000 0.0000000 0.0000000 3.5046259 31 Ba 2.6196331 0.4643875 -0.0000000 0.4643875 3.1558615 0.0000000 0.0000000 0.0000000 2.4352288 32 Ba 3.4239758 -0.0000000 -0.0000000 0.0000000 2.3515188 0.0000000 0.0000000 0.0000000 2.4352288 33 Ba 2.6196331 -0.4643875 -0.0000000 -0.4643875 3.1558615 0.0000000 0.0000000 0.0000000 2.4352288 34 Ta 7.0680430 -0.0000000 -0.7124421 0.0000000 5.9680219 0.0000000 0.9241082 -0.0000000 9.0860936 35 Ta 6.2430272 0.4763231 0.3562211 0.4763231 6.7930377 0.6169930 -0.4620541 -0.8003012 9.0860936 36 Ta 6.2430272 -0.4763231 -0.3562211 -0.4763231 6.7930377 0.6169930 0.4620541 -0.8003012 9.0860936 37 Ta 6.2430272 0.4763231 -0.3562211 0.4763231 6.7930377 -0.6169930 0.4620541 0.8003012 9.0860936 38 Ta 6.2430272 -0.4763231 0.3562211 -0.4763231 6.7930377 -0.6169930 -0.4620541 0.8003012 9.0860936 39 Ta 7.0680430 -0.0000000 0.7124421 0.0000000 5.9680219 0.0000000 -0.9241082 0.0000000 9.0860936 ---------------------------------------------------------------------------- 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: 234/234 Permutation basis: 13806/13806 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1240 Number of blocks in projector: 644 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: 584 Use submatrix version of eigh solver. (1) Block: 584 / 584 (2) Block: 250 / 584 (2) 232 eigenvectors found. (2) Block: 500 / 584 (2) 234 eigenvectors found. (2) Block: 584 / 584 (2) 76 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 17 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 476 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 180 Use standard eigh solver. Tree of FC basis block matrices: - (1240, 1206), data: False |-- (180, 172), data: True |-- (476, 468), data: True |-- (584, 566), data: False |-- (584, 566), data: False |-- (584, 24), data: (584, 42) @ (42, 24) |-- (84, 76), data: True |-- (250, 234), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 78 / 78 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 1.089 Solver_block: 200 / 400 - Time: 1.089 Solver_block: 300 / 400 - Time: 1.080 Solver_block: 400 / 400 - Time: 1.070 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.366 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 234/234 Permutation basis: 13806/13806 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1240 Number of blocks in projector: 644 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: 584 Use submatrix version of eigh solver. (1) Block: 584 / 584 (2) Block: 250 / 584 (2) 232 eigenvectors found. (2) Block: 500 / 584 (2) 234 eigenvectors found. (2) Block: 584 / 584 (2) 76 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 17 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 476 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 180 Use standard eigh solver. Tree of FC basis block matrices: - (1240, 1206), data: False |-- (180, 172), data: True |-- (476, 468), data: True |-- (584, 566), data: False |-- (584, 566), data: False |-- (584, 24), data: (584, 42) @ (42, 24) |-- (84, 76), data: True |-- (250, 234), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:20:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:20:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.041921441704696 0.000000000000000 0.000000000000000 b -4.520960720852348 7.830533667539482 0.000000000000000 c 0.000000000000000 0.000000000000000 7.736279000000000 Atomic positions (fractional): 1 O 0.77428930917647 0.00000000000000 0.50000000000000 15.999 2 O 0.22571069082353 0.22571069082353 0.50000000000000 15.999 3 O 0.00000000000000 0.77428930917647 0.50000000000000 15.999 4 O 0.30491598545828 0.48708146924255 0.71319436712506 15.999 5 O 0.18216548378427 0.69508401454172 0.71319436712506 15.999 6 O 0.51291853075745 0.81783451621573 0.71319436712506 15.999 7 O 0.81783451621573 0.51291853075745 0.28680563287494 15.999 8 O 0.51291853075745 0.81783451621573 0.28680563287494 15.999 9 O 0.30491598545828 0.48708146924255 0.28680563287494 15.999 10 O 0.18216548378427 0.69508401454172 0.28680563287494 15.999 11 O 0.48708146924255 0.30491598545828 0.71319436712506 15.999 12 O 0.69508401454172 0.18216548378427 0.71319436712506 15.999 13 O 0.69508401454172 0.18216548378427 0.28680563287494 15.999 14 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 15 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 16 O 0.00000000000000 0.71840219191911 0.00000000000000 15.999 17 O 0.28159780808089 0.28159780808089 0.00000000000000 15.999 18 O 0.71840219191911 0.00000000000000 0.00000000000000 15.999 19 O 0.00000000000000 0.17830005403465 0.76823486658625 15.999 20 O 0.82169994596535 0.82169994596535 0.23176513341375 15.999 21 O 0.17830005403465 0.00000000000000 0.23176513341375 15.999 22 O 0.17830005403465 0.00000000000000 0.76823486658625 15.999 23 O 0.82169994596535 0.82169994596535 0.76823486658625 15.999 24 O 0.00000000000000 0.17830005403465 0.23176513341375 15.999 25 O 0.81783451621573 0.51291853075745 0.71319436712506 15.999 26 O 0.48708146924255 0.30491598545828 0.28680563287494 15.999 27 Si 0.66666666666667 0.33333333333333 0.79224050571739 28.085 28 Si 0.66666666666667 0.33333333333333 0.20775949428261 28.085 29 Si 0.33333333333333 0.66666666666667 0.20775949428261 28.085 30 Si 0.33333333333333 0.66666666666667 0.79224050571739 28.085 31 Ba 0.60432555265834 0.60432555265834 0.50000000000000 137.327 32 Ba 0.39567444734166 0.00000000000000 0.50000000000000 137.327 33 Ba 0.00000000000000 0.39567444734166 0.50000000000000 137.327 34 Ta 0.76160094023913 0.00000000000000 0.24432593834438 180.948 35 Ta 0.23839905976087 0.23839905976087 0.24432593834438 180.948 36 Ta 0.00000000000000 0.76160094023913 0.75567406165562 180.948 37 Ta 0.23839905976087 0.23839905976087 0.75567406165562 180.948 38 Ta 0.00000000000000 0.76160094023913 0.24432593834438 180.948 39 Ta 0.76160094023913 0.00000000000000 0.75567406165562 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.041921441704696 0.000000000000000 0.000000000000000 b -4.520960720852348 7.830533667539482 0.000000000000000 c 0.000000000000000 0.000000000000000 15.472557999999999 Atomic positions (fractional): 1 O 0.77428930917647 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.77428930917647 0.00000000000000 0.75000000000000 15.999 > 1 3 O 0.22571069082353 0.22571069082353 0.25000000000000 15.999 > 3 4 O 0.22571069082353 0.22571069082353 0.75000000000000 15.999 > 3 5 O 0.00000000000000 0.77428930917647 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.77428930917647 0.75000000000000 15.999 > 5 7 O 0.30491598545828 0.48708146924255 0.35659718356253 15.999 > 7 8 O 0.30491598545828 0.48708146924255 0.85659718356253 15.999 > 7 9 O 0.18216548378427 0.69508401454172 0.35659718356253 15.999 > 9 10 O 0.18216548378427 0.69508401454172 0.85659718356253 15.999 > 9 11 O 0.51291853075745 0.81783451621573 0.35659718356253 15.999 > 11 12 O 0.51291853075745 0.81783451621573 0.85659718356253 15.999 > 11 13 O 0.81783451621573 0.51291853075745 0.14340281643747 15.999 > 13 14 O 0.81783451621573 0.51291853075745 0.64340281643747 15.999 > 13 15 O 0.51291853075745 0.81783451621573 0.14340281643747 15.999 > 15 16 O 0.51291853075745 0.81783451621573 0.64340281643747 15.999 > 15 17 O 0.30491598545828 0.48708146924255 0.14340281643747 15.999 > 17 18 O 0.30491598545828 0.48708146924255 0.64340281643747 15.999 > 17 19 O 0.18216548378427 0.69508401454172 0.14340281643747 15.999 > 19 20 O 0.18216548378427 0.69508401454172 0.64340281643747 15.999 > 19 21 O 0.48708146924255 0.30491598545828 0.35659718356253 15.999 > 21 22 O 0.48708146924255 0.30491598545828 0.85659718356253 15.999 > 21 23 O 0.69508401454172 0.18216548378427 0.35659718356253 15.999 > 23 24 O 0.69508401454172 0.18216548378427 0.85659718356253 15.999 > 23 25 O 0.69508401454172 0.18216548378427 0.14340281643747 15.999 > 25 26 O 0.69508401454172 0.18216548378427 0.64340281643747 15.999 > 25 27 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 27 28 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 27 29 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 29 30 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 29 31 O 0.00000000000000 0.71840219191911 0.00000000000000 15.999 > 31 32 O 0.00000000000000 0.71840219191911 0.50000000000000 15.999 > 31 33 O 0.28159780808089 0.28159780808089 0.00000000000000 15.999 > 33 34 O 0.28159780808089 0.28159780808089 0.50000000000000 15.999 > 33 35 O 0.71840219191911 0.00000000000000 0.00000000000000 15.999 > 35 36 O 0.71840219191911 0.00000000000000 0.50000000000000 15.999 > 35 37 O 0.00000000000000 0.17830005403465 0.38411743329312 15.999 > 37 38 O 0.00000000000000 0.17830005403465 0.88411743329312 15.999 > 37 39 O 0.82169994596535 0.82169994596535 0.11588256670688 15.999 > 39 40 O 0.82169994596535 0.82169994596535 0.61588256670688 15.999 > 39 41 O 0.17830005403465 0.00000000000000 0.11588256670688 15.999 > 41 42 O 0.17830005403465 0.00000000000000 0.61588256670688 15.999 > 41 43 O 0.17830005403465 0.00000000000000 0.38411743329312 15.999 > 43 44 O 0.17830005403465 0.00000000000000 0.88411743329312 15.999 > 43 45 O 0.82169994596535 0.82169994596535 0.38411743329312 15.999 > 45 46 O 0.82169994596535 0.82169994596535 0.88411743329312 15.999 > 45 47 O 0.00000000000000 0.17830005403465 0.11588256670688 15.999 > 47 48 O 0.00000000000000 0.17830005403465 0.61588256670688 15.999 > 47 49 O 0.81783451621573 0.51291853075745 0.35659718356253 15.999 > 49 50 O 0.81783451621573 0.51291853075745 0.85659718356253 15.999 > 49 51 O 0.48708146924255 0.30491598545828 0.14340281643747 15.999 > 51 52 O 0.48708146924255 0.30491598545828 0.64340281643747 15.999 > 51 53 Si 0.66666666666667 0.33333333333333 0.39612025285870 28.085 > 53 54 Si 0.66666666666667 0.33333333333333 0.89612025285870 28.085 > 53 55 Si 0.66666666666667 0.33333333333333 0.10387974714130 28.085 > 55 56 Si 0.66666666666667 0.33333333333333 0.60387974714130 28.085 > 55 57 Si 0.33333333333333 0.66666666666667 0.10387974714130 28.085 > 57 58 Si 0.33333333333333 0.66666666666667 0.60387974714130 28.085 > 57 59 Si 0.33333333333333 0.66666666666667 0.39612025285870 28.085 > 59 60 Si 0.33333333333333 0.66666666666667 0.89612025285870 28.085 > 59 61 Ba 0.60432555265834 0.60432555265834 0.25000000000000 137.327 > 61 62 Ba 0.60432555265834 0.60432555265834 0.75000000000000 137.327 > 61 63 Ba 0.39567444734166 0.00000000000000 0.25000000000000 137.327 > 63 64 Ba 0.39567444734166 0.00000000000000 0.75000000000000 137.327 > 63 65 Ba 0.00000000000000 0.39567444734166 0.25000000000000 137.327 > 65 66 Ba 0.00000000000000 0.39567444734166 0.75000000000000 137.327 > 65 67 Ta 0.76160094023913 0.00000000000000 0.12216296917219 180.948 > 67 68 Ta 0.76160094023913 0.00000000000000 0.62216296917219 180.948 > 67 69 Ta 0.23839905976087 0.23839905976087 0.12216296917219 180.948 > 69 70 Ta 0.23839905976087 0.23839905976087 0.62216296917219 180.948 > 69 71 Ta 0.00000000000000 0.76160094023913 0.37783703082781 180.948 > 71 72 Ta 0.00000000000000 0.76160094023913 0.87783703082781 180.948 > 71 73 Ta 0.23839905976087 0.23839905976087 0.37783703082781 180.948 > 73 74 Ta 0.23839905976087 0.23839905976087 0.87783703082781 180.948 > 73 75 Ta 0.00000000000000 0.76160094023913 0.12216296917219 180.948 > 75 76 Ta 0.00000000000000 0.76160094023913 0.62216296917219 180.948 > 75 77 Ta 0.76160094023913 0.00000000000000 0.37783703082781 180.948 > 77 78 Ta 0.76160094023913 0.00000000000000 0.87783703082781 180.948 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9567068 0.0000000 0.0000000 0.0000000 3.9567068 0.0000000 0.0000000 0.0000000 4.6166404 -------------------------- Born effective charges -------------------------- 1 O -1.3091167 -0.0000000 -0.0000000 0.0000000 -1.4540229 0.0000000 0.0000000 0.0000000 -6.5245750 2 O -1.4177964 0.0627462 -0.0000000 0.0627462 -1.3453433 0.0000000 0.0000000 0.0000000 -6.5245750 3 O -1.4177964 -0.0627462 -0.0000000 -0.0627462 -1.3453433 0.0000000 0.0000000 0.0000000 -6.5245750 4 O -1.7631526 0.3226071 0.1102733 0.7503335 -4.1528157 0.0021267 0.0829354 -0.1918116 -1.5708236 5 O -4.0199969 0.5526561 -0.0532948 0.9803825 -1.8959715 -0.0965628 -0.2075814 0.0240817 -1.5708236 6 O -3.0908030 -1.5168528 -0.0569784 -1.0891265 -2.8251653 0.0944361 0.1246460 0.1677299 -1.5708236 7 O -1.7631526 -0.3226071 -0.1102733 -0.7503335 -4.1528157 0.0021267 -0.0829354 -0.1918116 -1.5708236 8 O -3.0908030 -1.5168528 0.0569784 -1.0891265 -2.8251653 -0.0944361 -0.1246460 -0.1677299 -1.5708236 9 O -1.7631526 0.3226071 -0.1102733 0.7503335 -4.1528157 -0.0021267 -0.0829354 0.1918116 -1.5708236 10 O -4.0199969 0.5526561 0.0532948 0.9803825 -1.8959715 0.0965628 0.2075814 -0.0240817 -1.5708236 11 O -4.0199969 -0.5526561 -0.0532948 -0.9803825 -1.8959715 0.0965628 -0.2075814 -0.0240817 -1.5708236 12 O -3.0908030 1.5168528 -0.0569784 1.0891265 -2.8251653 -0.0944361 0.1246460 -0.1677299 -1.5708236 13 O -3.0908030 1.5168528 0.0569784 1.0891265 -2.8251653 0.0944361 -0.1246460 0.1677299 -1.5708236 14 O -1.3081563 -0.1348410 -0.0000000 0.1348410 -1.3081563 0.0000000 0.0000000 0.0000000 -3.5531460 15 O -1.3081563 0.1348410 -0.0000000 -0.1348410 -1.3081563 0.0000000 0.0000000 0.0000000 -3.5531460 16 O -0.9809997 0.1031039 -0.0000000 0.1031039 -1.1000539 0.0000000 0.0000000 0.0000000 -7.3070625 17 O -0.9809997 -0.1031039 -0.0000000 -0.1031039 -1.1000539 0.0000000 0.0000000 0.0000000 -7.3070625 18 O -1.1595809 0.0000000 -0.0000000 0.0000000 -0.9214727 0.0000000 0.0000000 0.0000000 -7.3070625 19 O -4.0350401 -1.4838452 -0.1145637 -1.4838452 -2.3216432 0.1984302 -0.0692747 0.1199872 -1.3982774 20 O -4.0350401 1.4838452 0.1145637 1.4838452 -2.3216432 0.1984302 0.0692747 0.1199872 -1.3982774 21 O -1.4649448 -0.0000000 -0.2291274 0.0000000 -4.8917385 0.0000000 -0.1385493 0.0000000 -1.3982774 22 O -1.4649448 -0.0000000 0.2291274 0.0000000 -4.8917385 0.0000000 0.1385493 -0.0000000 -1.3982774 23 O -4.0350401 1.4838452 -0.1145637 1.4838452 -2.3216432 -0.1984302 -0.0692747 -0.1199872 -1.3982774 24 O -4.0350401 -1.4838452 0.1145637 -1.4838452 -2.3216432 -0.1984302 0.0692747 -0.1199872 -1.3982774 25 O -1.7631526 -0.3226071 0.1102733 -0.7503335 -4.1528157 -0.0021267 0.0829354 0.1918116 -1.5708236 26 O -4.0199969 -0.5526561 0.0532948 -0.9803825 -1.8959715 -0.0965628 0.2075814 0.0240817 -1.5708236 27 Si 4.1692564 -0.4455944 -0.0000000 0.4455944 4.1692564 0.0000000 0.0000000 0.0000000 3.5046259 28 Si 4.1692564 -0.4455944 -0.0000000 0.4455944 4.1692564 0.0000000 0.0000000 0.0000000 3.5046259 29 Si 4.1692564 0.4455944 -0.0000000 -0.4455944 4.1692564 0.0000000 0.0000000 0.0000000 3.5046259 30 Si 4.1692564 0.4455944 -0.0000000 -0.4455944 4.1692564 0.0000000 0.0000000 0.0000000 3.5046259 31 Ba 2.6196331 0.4643875 -0.0000000 0.4643875 3.1558615 0.0000000 0.0000000 0.0000000 2.4352288 32 Ba 3.4239758 -0.0000000 -0.0000000 0.0000000 2.3515188 0.0000000 0.0000000 0.0000000 2.4352288 33 Ba 2.6196331 -0.4643875 -0.0000000 -0.4643875 3.1558615 0.0000000 0.0000000 0.0000000 2.4352288 34 Ta 7.0680430 -0.0000000 -0.7124421 0.0000000 5.9680219 0.0000000 0.9241082 -0.0000000 9.0860936 35 Ta 6.2430272 0.4763231 0.3562211 0.4763231 6.7930377 0.6169930 -0.4620541 -0.8003012 9.0860936 36 Ta 6.2430272 -0.4763231 -0.3562211 -0.4763231 6.7930377 0.6169930 0.4620541 -0.8003012 9.0860936 37 Ta 6.2430272 0.4763231 -0.3562211 0.4763231 6.7930377 -0.6169930 0.4620541 0.8003012 9.0860936 38 Ta 6.2430272 -0.4763231 0.3562211 -0.4763231 6.7930377 -0.6169930 -0.4620541 0.8003012 9.0860936 39 Ta 7.0680430 -0.0000000 0.7124421 0.0000000 5.9680219 0.0000000 -0.9241082 0.0000000 9.0860936 ---------------------------------------------------------------------------- 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[ 27, 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[ 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[ 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[ 67, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000006 (xxx) -0.00000006 (xxx) -0.00000006 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (xy) 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 2026-01-07 21:21:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:21:10]------------------------- 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 9.041921441704696 0.000000000000000 0.000000000000000 b -4.520960720852348 7.830533667539482 0.000000000000000 c 0.000000000000000 0.000000000000000 7.736279000000000 Atomic positions (fractional): 1 O 0.77428930917647 0.00000000000000 0.50000000000000 15.999 2 O 0.22571069082353 0.22571069082353 0.50000000000000 15.999 3 O 0.00000000000000 0.77428930917647 0.50000000000000 15.999 4 O 0.30491598545828 0.48708146924255 0.71319436712506 15.999 5 O 0.18216548378427 0.69508401454172 0.71319436712506 15.999 6 O 0.51291853075745 0.81783451621573 0.71319436712506 15.999 7 O 0.81783451621573 0.51291853075745 0.28680563287494 15.999 8 O 0.51291853075745 0.81783451621573 0.28680563287494 15.999 9 O 0.30491598545828 0.48708146924255 0.28680563287494 15.999 10 O 0.18216548378427 0.69508401454172 0.28680563287494 15.999 11 O 0.48708146924255 0.30491598545828 0.71319436712506 15.999 12 O 0.69508401454172 0.18216548378427 0.71319436712506 15.999 13 O 0.69508401454172 0.18216548378427 0.28680563287494 15.999 14 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 15 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 16 O 0.00000000000000 0.71840219191911 0.00000000000000 15.999 17 O 0.28159780808089 0.28159780808089 0.00000000000000 15.999 18 O 0.71840219191911 0.00000000000000 0.00000000000000 15.999 19 O 0.00000000000000 0.17830005403465 0.76823486658625 15.999 20 O 0.82169994596535 0.82169994596535 0.23176513341375 15.999 21 O 0.17830005403465 0.00000000000000 0.23176513341375 15.999 22 O 0.17830005403465 0.00000000000000 0.76823486658625 15.999 23 O 0.82169994596535 0.82169994596535 0.76823486658625 15.999 24 O 0.00000000000000 0.17830005403465 0.23176513341375 15.999 25 O 0.81783451621573 0.51291853075745 0.71319436712506 15.999 26 O 0.48708146924255 0.30491598545828 0.28680563287494 15.999 27 Si 0.66666666666667 0.33333333333333 0.79224050571739 28.085 28 Si 0.66666666666667 0.33333333333333 0.20775949428261 28.085 29 Si 0.33333333333333 0.66666666666667 0.20775949428261 28.085 30 Si 0.33333333333333 0.66666666666667 0.79224050571739 28.085 31 Ba 0.60432555265834 0.60432555265834 0.50000000000000 137.327 32 Ba 0.39567444734166 0.00000000000000 0.50000000000000 137.327 33 Ba 0.00000000000000 0.39567444734166 0.50000000000000 137.327 34 Ta 0.76160094023913 0.00000000000000 0.24432593834438 180.948 35 Ta 0.23839905976087 0.23839905976087 0.24432593834438 180.948 36 Ta 0.00000000000000 0.76160094023913 0.75567406165562 180.948 37 Ta 0.23839905976087 0.23839905976087 0.75567406165562 180.948 38 Ta 0.00000000000000 0.76160094023913 0.24432593834438 180.948 39 Ta 0.76160094023913 0.00000000000000 0.75567406165562 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.041921441704696 0.000000000000000 0.000000000000000 b -4.520960720852348 7.830533667539482 0.000000000000000 c 0.000000000000000 0.000000000000000 15.472557999999999 Atomic positions (fractional): 1 O 0.77428930917647 0.00000000000000 0.25000000000000 15.999 > 1 2 O 0.77428930917647 0.00000000000000 0.75000000000000 15.999 > 1 3 O 0.22571069082353 0.22571069082353 0.25000000000000 15.999 > 3 4 O 0.22571069082353 0.22571069082353 0.75000000000000 15.999 > 3 5 O 0.00000000000000 0.77428930917647 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.77428930917647 0.75000000000000 15.999 > 5 7 O 0.30491598545828 0.48708146924255 0.35659718356253 15.999 > 7 8 O 0.30491598545828 0.48708146924255 0.85659718356253 15.999 > 7 9 O 0.18216548378427 0.69508401454172 0.35659718356253 15.999 > 9 10 O 0.18216548378427 0.69508401454172 0.85659718356253 15.999 > 9 11 O 0.51291853075745 0.81783451621573 0.35659718356253 15.999 > 11 12 O 0.51291853075745 0.81783451621573 0.85659718356253 15.999 > 11 13 O 0.81783451621573 0.51291853075745 0.14340281643747 15.999 > 13 14 O 0.81783451621573 0.51291853075745 0.64340281643747 15.999 > 13 15 O 0.51291853075745 0.81783451621573 0.14340281643747 15.999 > 15 16 O 0.51291853075745 0.81783451621573 0.64340281643747 15.999 > 15 17 O 0.30491598545828 0.48708146924255 0.14340281643747 15.999 > 17 18 O 0.30491598545828 0.48708146924255 0.64340281643747 15.999 > 17 19 O 0.18216548378427 0.69508401454172 0.14340281643747 15.999 > 19 20 O 0.18216548378427 0.69508401454172 0.64340281643747 15.999 > 19 21 O 0.48708146924255 0.30491598545828 0.35659718356253 15.999 > 21 22 O 0.48708146924255 0.30491598545828 0.85659718356253 15.999 > 21 23 O 0.69508401454172 0.18216548378427 0.35659718356253 15.999 > 23 24 O 0.69508401454172 0.18216548378427 0.85659718356253 15.999 > 23 25 O 0.69508401454172 0.18216548378427 0.14340281643747 15.999 > 25 26 O 0.69508401454172 0.18216548378427 0.64340281643747 15.999 > 25 27 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 27 28 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 27 29 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 29 30 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 29 31 O 0.00000000000000 0.71840219191911 0.00000000000000 15.999 > 31 32 O 0.00000000000000 0.71840219191911 0.50000000000000 15.999 > 31 33 O 0.28159780808089 0.28159780808089 0.00000000000000 15.999 > 33 34 O 0.28159780808089 0.28159780808089 0.50000000000000 15.999 > 33 35 O 0.71840219191911 0.00000000000000 0.00000000000000 15.999 > 35 36 O 0.71840219191911 0.00000000000000 0.50000000000000 15.999 > 35 37 O 0.00000000000000 0.17830005403465 0.38411743329312 15.999 > 37 38 O 0.00000000000000 0.17830005403465 0.88411743329312 15.999 > 37 39 O 0.82169994596535 0.82169994596535 0.11588256670688 15.999 > 39 40 O 0.82169994596535 0.82169994596535 0.61588256670688 15.999 > 39 41 O 0.17830005403465 0.00000000000000 0.11588256670688 15.999 > 41 42 O 0.17830005403465 0.00000000000000 0.61588256670688 15.999 > 41 43 O 0.17830005403465 0.00000000000000 0.38411743329312 15.999 > 43 44 O 0.17830005403465 0.00000000000000 0.88411743329312 15.999 > 43 45 O 0.82169994596535 0.82169994596535 0.38411743329312 15.999 > 45 46 O 0.82169994596535 0.82169994596535 0.88411743329312 15.999 > 45 47 O 0.00000000000000 0.17830005403465 0.11588256670688 15.999 > 47 48 O 0.00000000000000 0.17830005403465 0.61588256670688 15.999 > 47 49 O 0.81783451621573 0.51291853075745 0.35659718356253 15.999 > 49 50 O 0.81783451621573 0.51291853075745 0.85659718356253 15.999 > 49 51 O 0.48708146924255 0.30491598545828 0.14340281643747 15.999 > 51 52 O 0.48708146924255 0.30491598545828 0.64340281643747 15.999 > 51 53 Si 0.66666666666667 0.33333333333333 0.39612025285870 28.085 > 53 54 Si 0.66666666666667 0.33333333333333 0.89612025285870 28.085 > 53 55 Si 0.66666666666667 0.33333333333333 0.10387974714130 28.085 > 55 56 Si 0.66666666666667 0.33333333333333 0.60387974714130 28.085 > 55 57 Si 0.33333333333333 0.66666666666667 0.10387974714130 28.085 > 57 58 Si 0.33333333333333 0.66666666666667 0.60387974714130 28.085 > 57 59 Si 0.33333333333333 0.66666666666667 0.39612025285870 28.085 > 59 60 Si 0.33333333333333 0.66666666666667 0.89612025285870 28.085 > 59 61 Ba 0.60432555265834 0.60432555265834 0.25000000000000 137.327 > 61 62 Ba 0.60432555265834 0.60432555265834 0.75000000000000 137.327 > 61 63 Ba 0.39567444734166 0.00000000000000 0.25000000000000 137.327 > 63 64 Ba 0.39567444734166 0.00000000000000 0.75000000000000 137.327 > 63 65 Ba 0.00000000000000 0.39567444734166 0.25000000000000 137.327 > 65 66 Ba 0.00000000000000 0.39567444734166 0.75000000000000 137.327 > 65 67 Ta 0.76160094023913 0.00000000000000 0.12216296917219 180.948 > 67 68 Ta 0.76160094023913 0.00000000000000 0.62216296917219 180.948 > 67 69 Ta 0.23839905976087 0.23839905976087 0.12216296917219 180.948 > 69 70 Ta 0.23839905976087 0.23839905976087 0.62216296917219 180.948 > 69 71 Ta 0.00000000000000 0.76160094023913 0.37783703082781 180.948 > 71 72 Ta 0.00000000000000 0.76160094023913 0.87783703082781 180.948 > 71 73 Ta 0.23839905976087 0.23839905976087 0.37783703082781 180.948 > 73 74 Ta 0.23839905976087 0.23839905976087 0.87783703082781 180.948 > 73 75 Ta 0.00000000000000 0.76160094023913 0.12216296917219 180.948 > 75 76 Ta 0.00000000000000 0.76160094023913 0.62216296917219 180.948 > 75 77 Ta 0.76160094023913 0.00000000000000 0.37783703082781 180.948 > 77 78 Ta 0.76160094023913 0.00000000000000 0.87783703082781 180.948 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9567068 0.0000000 0.0000000 0.0000000 3.9567068 0.0000000 0.0000000 0.0000000 4.6166404 -------------------------- Born effective charges -------------------------- 1 O -1.3091167 -0.0000000 -0.0000000 0.0000000 -1.4540229 0.0000000 0.0000000 0.0000000 -6.5245750 2 O -1.4177964 0.0627462 -0.0000000 0.0627462 -1.3453433 0.0000000 0.0000000 0.0000000 -6.5245750 3 O -1.4177964 -0.0627462 -0.0000000 -0.0627462 -1.3453433 0.0000000 0.0000000 0.0000000 -6.5245750 4 O -1.7631526 0.3226071 0.1102733 0.7503335 -4.1528157 0.0021267 0.0829354 -0.1918116 -1.5708236 5 O -4.0199969 0.5526561 -0.0532948 0.9803825 -1.8959715 -0.0965628 -0.2075814 0.0240817 -1.5708236 6 O -3.0908030 -1.5168528 -0.0569784 -1.0891265 -2.8251653 0.0944361 0.1246460 0.1677299 -1.5708236 7 O -1.7631526 -0.3226071 -0.1102733 -0.7503335 -4.1528157 0.0021267 -0.0829354 -0.1918116 -1.5708236 8 O -3.0908030 -1.5168528 0.0569784 -1.0891265 -2.8251653 -0.0944361 -0.1246460 -0.1677299 -1.5708236 9 O -1.7631526 0.3226071 -0.1102733 0.7503335 -4.1528157 -0.0021267 -0.0829354 0.1918116 -1.5708236 10 O -4.0199969 0.5526561 0.0532948 0.9803825 -1.8959715 0.0965628 0.2075814 -0.0240817 -1.5708236 11 O -4.0199969 -0.5526561 -0.0532948 -0.9803825 -1.8959715 0.0965628 -0.2075814 -0.0240817 -1.5708236 12 O -3.0908030 1.5168528 -0.0569784 1.0891265 -2.8251653 -0.0944361 0.1246460 -0.1677299 -1.5708236 13 O -3.0908030 1.5168528 0.0569784 1.0891265 -2.8251653 0.0944361 -0.1246460 0.1677299 -1.5708236 14 O -1.3081563 -0.1348410 -0.0000000 0.1348410 -1.3081563 0.0000000 0.0000000 0.0000000 -3.5531460 15 O -1.3081563 0.1348410 -0.0000000 -0.1348410 -1.3081563 0.0000000 0.0000000 0.0000000 -3.5531460 16 O -0.9809997 0.1031039 -0.0000000 0.1031039 -1.1000539 0.0000000 0.0000000 0.0000000 -7.3070625 17 O -0.9809997 -0.1031039 -0.0000000 -0.1031039 -1.1000539 0.0000000 0.0000000 0.0000000 -7.3070625 18 O -1.1595809 0.0000000 -0.0000000 0.0000000 -0.9214727 0.0000000 0.0000000 0.0000000 -7.3070625 19 O -4.0350401 -1.4838452 -0.1145637 -1.4838452 -2.3216432 0.1984302 -0.0692747 0.1199872 -1.3982774 20 O -4.0350401 1.4838452 0.1145637 1.4838452 -2.3216432 0.1984302 0.0692747 0.1199872 -1.3982774 21 O -1.4649448 -0.0000000 -0.2291274 0.0000000 -4.8917385 0.0000000 -0.1385493 0.0000000 -1.3982774 22 O -1.4649448 -0.0000000 0.2291274 0.0000000 -4.8917385 0.0000000 0.1385493 -0.0000000 -1.3982774 23 O -4.0350401 1.4838452 -0.1145637 1.4838452 -2.3216432 -0.1984302 -0.0692747 -0.1199872 -1.3982774 24 O -4.0350401 -1.4838452 0.1145637 -1.4838452 -2.3216432 -0.1984302 0.0692747 -0.1199872 -1.3982774 25 O -1.7631526 -0.3226071 0.1102733 -0.7503335 -4.1528157 -0.0021267 0.0829354 0.1918116 -1.5708236 26 O -4.0199969 -0.5526561 0.0532948 -0.9803825 -1.8959715 -0.0965628 0.2075814 0.0240817 -1.5708236 27 Si 4.1692564 -0.4455944 -0.0000000 0.4455944 4.1692564 0.0000000 0.0000000 0.0000000 3.5046259 28 Si 4.1692564 -0.4455944 -0.0000000 0.4455944 4.1692564 0.0000000 0.0000000 0.0000000 3.5046259 29 Si 4.1692564 0.4455944 -0.0000000 -0.4455944 4.1692564 0.0000000 0.0000000 0.0000000 3.5046259 30 Si 4.1692564 0.4455944 -0.0000000 -0.4455944 4.1692564 0.0000000 0.0000000 0.0000000 3.5046259 31 Ba 2.6196331 0.4643875 -0.0000000 0.4643875 3.1558615 0.0000000 0.0000000 0.0000000 2.4352288 32 Ba 3.4239758 -0.0000000 -0.0000000 0.0000000 2.3515188 0.0000000 0.0000000 0.0000000 2.4352288 33 Ba 2.6196331 -0.4643875 -0.0000000 -0.4643875 3.1558615 0.0000000 0.0000000 0.0000000 2.4352288 34 Ta 7.0680430 -0.0000000 -0.7124421 0.0000000 5.9680219 0.0000000 0.9241082 -0.0000000 9.0860936 35 Ta 6.2430272 0.4763231 0.3562211 0.4763231 6.7930377 0.6169930 -0.4620541 -0.8003012 9.0860936 36 Ta 6.2430272 -0.4763231 -0.3562211 -0.4763231 6.7930377 0.6169930 0.4620541 -0.8003012 9.0860936 37 Ta 6.2430272 0.4763231 -0.3562211 0.4763231 6.7930377 -0.6169930 0.4620541 0.8003012 9.0860936 38 Ta 6.2430272 -0.4763231 0.3562211 -0.4763231 6.7930377 -0.6169930 -0.4620541 0.8003012 9.0860936 39 Ta 7.0680430 -0.0000000 0.7124421 0.0000000 5.9680219 0.0000000 -0.9241082 0.0000000 9.0860936 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (xxx) -0.00000006 (xxx) -0.00000006 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.51, 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 6.24e-05 6.24e-05 6.24e-05 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 1.441 ( 0.000 -0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 2.280 ( -0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 -0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 -0.000 0.000) 0.000 2.593 ( -0.000 0.000 0.000) 0.000 2.593 ( -0.000 0.000 0.000) 0.000 2.609 ( -0.000 0.000 0.000) 0.000 2.609 ( 0.000 -0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 3.888 ( -0.000 0.000 0.000) 0.000 4.218 ( 0.000 -0.000 0.000) 0.000 4.363 ( -0.000 0.000 0.000) 0.000 4.363 ( 0.000 0.000 0.000) 0.000 4.531 ( 0.000 0.000 0.000) 0.000 4.540 ( -0.000 0.000 0.000) 0.000 4.540 ( -0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.678 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 -0.000 0.000) 0.000 5.392 ( 0.000 0.000 0.000) 0.000 5.392 ( -0.000 0.000 0.000) 0.000 5.634 ( -0.000 -0.000 0.000) 0.000 5.949 ( -0.000 -0.000 0.000) 0.000 6.633 ( 0.000 -0.000 0.000) 0.000 6.633 ( 0.000 0.000 0.000) 0.000 6.692 ( 0.000 0.000 0.000) 0.000 6.846 ( 0.000 0.000 0.000) 0.000 6.846 ( -0.000 0.000 0.000) 0.000 6.992 ( 0.000 0.000 0.000) 0.000 7.014 ( 0.000 -0.000 0.000) 0.000 7.209 ( 0.000 0.000 0.000) 0.000 7.209 ( -0.000 0.000 0.000) 0.000 7.335 ( -0.000 0.000 0.000) 0.000 7.335 ( 0.000 0.000 0.000) 0.000 7.675 ( -0.000 -0.000 0.000) 0.000 7.675 ( 0.000 0.000 0.000) 0.000 7.954 ( 0.000 0.000 0.000) 0.000 8.143 ( 0.000 0.000 0.000) 0.000 8.207 ( 0.000 0.000 0.000) 0.000 8.359 ( 0.000 0.000 0.000) 0.000 8.359 ( 0.000 -0.000 0.000) 0.000 8.603 ( -0.000 0.000 0.000) 0.000 8.603 ( -0.000 0.000 0.000) 0.000 8.678 ( -0.000 0.000 0.000) 0.000 8.678 ( 0.000 0.000 0.000) 0.000 9.007 ( 0.000 0.000 0.000) 0.000 9.007 ( 0.000 0.000 0.000) 0.000 9.042 ( -0.000 0.000 0.000) 0.000 9.042 ( 0.000 0.000 0.000) 0.000 9.130 ( 0.000 -0.000 0.000) 0.000 9.130 ( 0.000 0.000 0.000) 0.000 10.432 ( 0.000 0.000 0.000) 0.000 10.432 ( -0.000 0.000 0.000) 0.000 10.870 ( -0.000 0.000 0.000) 0.000 10.870 ( 0.000 0.000 0.000) 0.000 11.050 ( -0.000 -0.000 0.000) 0.000 11.298 ( -0.000 0.000 0.000) 0.000 11.298 ( 0.000 0.000 0.000) 0.000 11.359 ( 0.000 0.000 0.000) 0.000 11.664 ( 0.000 0.000 0.000) 0.000 11.951 ( 0.000 0.000 0.000) 0.000 12.156 ( 0.000 0.000 0.000) 0.000 12.156 ( 0.000 0.000 0.000) 0.000 12.215 ( -0.000 0.000 0.000) 0.000 12.395 ( 0.000 0.000 0.000) 0.000 12.395 ( -0.000 0.000 0.000) 0.000 12.487 ( 0.000 0.000 0.000) 0.000 14.006 ( 0.000 -0.000 0.000) 0.000 14.254 ( 0.000 0.000 0.000) 0.000 14.592 ( -0.000 0.000 0.000) 0.000 14.592 ( 0.000 0.000 0.000) 0.000 14.878 ( -0.000 -0.000 0.000) 0.000 14.878 ( -0.000 0.000 0.000) 0.000 14.973 ( -0.000 0.000 0.000) 0.000 14.973 ( 0.000 0.000 0.000) 0.000 15.895 ( 0.000 -0.000 0.000) 0.000 15.895 ( 0.000 -0.000 0.000) 0.000 15.911 ( -0.000 0.000 0.000) 0.000 15.911 ( 0.000 0.000 0.000) 0.000 16.262 ( 0.000 0.000 0.000) 0.000 18.867 ( 0.000 0.000 0.000) 0.000 18.919 ( 0.000 -0.000 0.000) 0.000 18.919 ( 0.000 0.000 0.000) 0.000 19.420 ( -0.000 0.000 0.000) 0.000 21.163 ( -0.000 0.000 0.000) 0.000 21.546 ( 0.000 0.000 0.000) 0.000 22.569 ( -0.000 -0.000 0.000) 0.000 22.569 ( -0.000 0.000 0.000) 0.000 24.945 ( 0.000 0.000 0.000) 0.000 24.945 ( -0.000 0.000 0.000) 0.000 25.615 ( 0.000 -0.000 0.000) 0.000 26.970 ( 0.000 -0.000 0.000) 0.000 26.970 ( 0.000 0.000 0.000) 0.000 27.182 ( 0.000 -0.000 0.000) 0.000 27.182 ( -0.000 0.000 0.000) 0.000 27.476 ( 0.000 -0.000 0.000) 0.000 29.123 ( 0.000 -0.000 0.000) 0.000 29.481 ( 0.000 0.000 0.000) 0.000 30.039 ( 0.000 -0.000 0.000) 0.000 30.259 ( -0.000 0.000 0.000) 0.000 30.259 ( 0.000 0.000 0.000) 0.000 30.368 ( -0.000 0.000 0.000) 0.000 30.368 ( -0.000 0.000 0.000) 0.000 34.971 ( 0.000 -0.000 0.000) 0.000 35.203 ( 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 6.24e-05 6.24e-05 6.24e-05 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| 0.482 ( 18.383 10.613 0.000) 21.227 0.517 ( 19.097 11.025 0.000) 22.051 1.054 ( 38.294 22.109 0.000) 44.218 1.437 ( -0.322 -0.186 0.000) 0.372 1.438 ( -0.203 -0.117 0.000) 0.234 2.023 ( -14.736 -8.508 0.000) 17.016 2.226 ( -3.520 -2.033 0.000) 4.065 2.235 ( -5.087 -2.937 0.000) 5.874 2.310 ( -3.962 -2.288 0.000) 4.575 2.355 ( 1.492 0.861 0.000) 1.722 2.416 ( -9.722 -5.613 0.000) 11.225 2.529 ( 0.964 0.557 0.000) 1.114 2.554 ( -1.859 -1.073 0.000) 2.147 2.638 ( -4.863 -2.808 0.000) 5.616 2.644 ( 3.662 2.114 0.000) 4.229 2.747 ( 10.172 5.873 0.000) 11.746 2.802 ( 1.616 0.933 0.000) 1.866 2.816 ( 2.255 1.302 0.000) 2.604 3.489 ( -11.274 -6.509 0.000) 13.018 3.575 ( -2.189 -1.264 0.000) 2.527 3.789 ( -9.966 -5.754 0.000) 11.508 3.986 ( 2.660 1.536 0.000) 3.072 4.269 ( 3.977 2.296 0.000) 4.592 4.347 ( -1.214 -0.701 0.000) 1.402 4.425 ( -1.045 -0.603 0.000) 1.206 4.496 ( -3.439 -1.985 0.000) 3.970 4.566 ( 2.096 1.210 0.000) 2.421 4.745 ( 9.879 5.704 0.000) 11.408 4.809 ( 8.530 4.925 0.000) 9.850 4.825 ( 10.085 5.823 0.000) 11.645 5.348 ( -2.427 -1.401 0.000) 2.802 5.351 ( 4.196 2.422 0.000) 4.845 5.392 ( -0.429 -0.247 0.000) 0.495 5.620 ( -1.459 -0.842 0.000) 1.684 5.893 ( -3.194 -1.844 0.000) 3.688 6.535 ( -9.169 -5.294 0.000) 10.588 6.633 ( -11.865 -6.850 0.000) 13.701 6.640 ( -0.497 -0.287 0.000) 0.574 6.835 ( -7.251 -4.186 0.000) 8.373 6.881 ( -2.239 -1.293 0.000) 2.586 6.948 ( 7.120 4.111 0.000) 8.222 7.191 ( 7.807 4.508 0.000) 9.015 7.283 ( 3.284 1.896 0.000) 3.792 7.383 ( 3.288 1.898 0.000) 3.797 7.412 ( 6.797 3.924 0.000) 7.848 7.652 ( -0.454 -0.262 0.000) 0.524 7.659 ( -0.572 -0.330 0.000) 0.660 7.910 ( -15.217 -8.785 0.000) 17.571 7.941 ( 3.819 2.205 0.000) 4.410 8.000 ( 5.522 3.188 0.000) 6.376 8.275 ( 9.007 5.200 0.000) 10.400 8.323 ( -2.908 -1.679 0.000) 3.357 8.367 ( -0.782 -0.451 0.000) 0.903 8.569 ( -3.228 -1.864 0.000) 3.728 8.696 ( 1.311 0.757 0.000) 1.514 8.824 ( -3.013 -1.739 0.000) 3.479 8.911 ( 12.310 7.107 0.000) 14.214 8.956 ( -3.682 -2.126 0.000) 4.252 9.020 ( -0.044 -0.026 0.000) 0.051 9.084 ( -3.550 -2.050 0.000) 4.099 9.095 ( -2.217 -1.280 0.000) 2.560 9.123 ( 7.008 4.046 0.000) 8.093 10.270 ( -4.008 -2.314 0.000) 4.629 10.373 ( -4.159 -2.401 0.000) 4.802 10.779 ( -8.043 -4.643 0.000) 9.287 10.863 ( -0.141 -0.082 0.000) 0.163 10.884 ( 1.258 0.726 0.000) 1.452 11.040 ( -1.649 -0.952 0.000) 1.904 11.302 ( 2.455 1.418 0.000) 2.835 11.444 ( 4.899 2.828 0.000) 5.657 11.669 ( 0.328 0.189 0.000) 0.378 11.902 ( -3.857 -2.227 0.000) 4.454 12.123 ( -0.298 -0.172 0.000) 0.344 12.156 ( -0.069 -0.040 0.000) 0.080 12.177 ( -1.622 -0.936 0.000) 1.873 12.362 ( 0.012 0.007 0.000) 0.014 12.408 ( 1.508 0.870 0.000) 1.741 12.481 ( -0.712 -0.411 0.000) 0.822 12.694 ( -1.867 -1.078 0.000) 2.156 13.963 ( -3.177 -1.834 0.000) 3.668 14.226 ( -2.255 -1.302 0.000) 2.604 14.568 ( -2.316 -1.337 0.000) 2.675 14.631 ( 2.392 1.381 0.000) 2.762 14.779 ( -6.429 -3.712 0.000) 7.424 14.834 ( -3.128 -1.806 0.000) 3.612 14.945 ( -2.468 -1.425 0.000) 2.850 15.132 ( 7.449 4.301 0.000) 8.602 15.825 ( -5.607 -3.237 0.000) 6.474 15.887 ( -0.293 -0.169 0.000) 0.338 15.912 ( 1.205 0.696 0.000) 1.391 15.955 ( -0.989 -0.571 0.000) 1.142 16.249 ( -0.943 -0.545 0.000) 1.089 18.913 ( 2.185 1.261 0.000) 2.523 18.961 ( 3.215 1.856 0.000) 3.713 18.994 ( 6.416 3.704 0.000) 7.408 19.477 ( 4.239 2.447 0.000) 4.894 21.158 ( -0.172 -0.099 0.000) 0.199 21.497 ( -3.778 -2.181 0.000) 4.362 22.738 ( 12.651 7.304 0.000) 14.608 24.793 ( -7.567 -4.369 0.000) 8.738 24.911 ( -2.534 -1.463 0.000) 2.926 24.992 ( 3.574 2.064 0.000) 4.127 25.582 ( -2.569 -1.483 0.000) 2.966 26.979 ( 0.621 0.358 0.000) 0.717 27.006 ( 2.839 1.639 0.000) 3.278 27.166 ( -1.181 -0.682 0.000) 1.364 27.447 ( -2.251 -1.299 0.000) 2.599 29.056 ( 0.407 0.235 0.000) 0.470 29.166 ( 3.301 1.906 0.000) 3.812 29.473 ( -0.670 -0.387 0.000) 0.773 30.107 ( 4.732 2.732 0.000) 5.464 30.234 ( -1.972 -1.139 0.000) 2.277 30.238 ( -1.519 -0.877 0.000) 1.754 30.388 ( 1.714 0.990 0.000) 1.980 31.183 ( -4.558 -2.632 0.000) 5.264 34.982 ( 0.891 0.514 0.000) 1.028 35.186 ( -1.348 -0.778 0.000) 1.557 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 0.879 ( 13.751 7.939 0.000) 15.878 0.904 ( 12.150 7.015 0.000) 14.030 1.411 ( -3.063 -1.769 0.000) 3.537 1.432 ( -0.230 -0.133 0.000) 0.265 1.566 ( -7.199 -4.156 0.000) 8.313 1.627 ( -15.001 -8.661 0.000) 17.322 2.099 ( -5.211 -3.009 0.000) 6.017 2.119 ( 3.062 1.768 0.000) 3.535 2.175 ( -2.897 -1.672 0.000) 3.345 2.286 ( -0.102 -0.059 0.000) 0.118 2.407 ( 4.708 2.718 0.000) 5.436 2.530 ( 0.252 0.145 0.000) 0.290 2.532 ( -0.080 -0.046 0.000) 0.092 2.618 ( 1.378 0.796 0.000) 1.592 2.725 ( 2.535 1.464 0.000) 2.927 2.795 ( -1.384 -0.799 0.000) 1.599 2.885 ( 0.091 0.052 0.000) 0.105 2.929 ( 5.755 3.323 0.000) 6.645 3.350 ( 0.562 0.325 0.000) 0.649 3.468 ( -13.370 -7.719 0.000) 15.438 3.654 ( 5.445 3.144 0.000) 6.288 4.009 ( -0.447 -0.258 0.000) 0.516 4.282 ( -4.428 -2.557 0.000) 5.113 4.351 ( 1.446 0.835 0.000) 1.670 4.436 ( -1.776 -1.025 0.000) 2.051 4.480 ( 4.790 2.766 0.000) 5.531 4.648 ( 5.111 2.951 0.000) 5.902 4.842 ( 0.586 0.338 0.000) 0.677 4.866 ( -1.299 -0.750 0.000) 1.499 5.053 ( 3.845 2.220 0.000) 4.439 5.351 ( 0.522 0.301 0.000) 0.603 5.448 ( 6.219 3.590 0.000) 7.181 5.559 ( 7.622 4.400 0.000) 8.801 5.602 ( 3.685 2.127 0.000) 4.255 5.872 ( 3.288 1.898 0.000) 3.796 6.286 ( -10.563 -6.099 0.000) 12.197 6.326 ( -11.468 -6.621 0.000) 13.243 6.599 ( -6.653 -3.841 0.000) 7.682 6.665 ( -0.914 -0.528 0.000) 1.055 6.847 ( -2.002 -1.156 0.000) 2.312 7.108 ( -10.071 -5.814 0.000) 11.629 7.134 ( 3.560 2.055 0.000) 4.110 7.344 ( 1.743 1.006 0.000) 2.013 7.496 ( 5.310 3.066 0.000) 6.131 7.611 ( 4.230 2.442 0.000) 4.885 7.623 ( -1.613 -0.931 0.000) 1.862 7.666 ( 0.942 0.544 0.000) 1.088 7.764 ( 6.932 4.002 0.000) 8.004 8.044 ( 5.872 3.390 0.000) 6.780 8.162 ( 6.315 3.646 0.000) 7.292 8.211 ( -6.237 -3.601 0.000) 7.202 8.322 ( -2.549 -1.472 0.000) 2.943 8.438 ( -5.221 -3.014 0.000) 6.029 8.473 ( 2.653 1.532 0.000) 3.063 8.724 ( 0.735 0.424 0.000) 0.848 8.771 ( -0.905 -0.523 0.000) 1.045 8.849 ( -3.653 -2.109 0.000) 4.218 8.984 ( -3.712 -2.143 0.000) 4.286 9.019 ( 0.029 0.017 0.000) 0.034 9.022 ( -1.439 -0.831 0.000) 1.662 9.188 ( 7.658 4.421 0.000) 8.842 9.378 ( 12.983 7.496 0.000) 14.992 10.095 ( -9.044 -5.222 0.000) 10.444 10.239 ( -7.213 -4.164 0.000) 8.328 10.598 ( -5.117 -2.954 0.000) 5.908 10.882 ( 1.615 0.932 0.000) 1.865 10.936 ( 2.784 1.607 0.000) 3.214 10.995 ( -1.391 -0.803 0.000) 1.606 11.407 ( 4.887 2.821 0.000) 5.643 11.562 ( 3.843 2.219 0.000) 4.438 11.688 ( 2.036 1.176 0.000) 2.351 11.778 ( -5.467 -3.156 0.000) 6.312 12.071 ( -3.530 -2.038 0.000) 4.076 12.156 ( -0.151 -0.087 0.000) 0.174 12.163 ( -0.139 -0.080 0.000) 0.161 12.348 ( -0.590 -0.341 0.000) 0.682 12.403 ( -2.812 -1.623 0.000) 3.247 12.475 ( 0.952 0.549 0.000) 1.099 12.671 ( 0.157 0.091 0.000) 0.181 13.873 ( -3.676 -2.122 0.000) 4.244 14.154 ( -3.056 -1.764 0.000) 3.528 14.433 ( -7.558 -4.364 0.000) 8.727 14.630 ( -0.521 -0.301 0.000) 0.602 14.722 ( -1.534 -0.886 0.000) 1.772 14.771 ( 0.386 0.223 0.000) 0.446 14.850 ( -4.541 -2.622 0.000) 5.244 15.342 ( 8.662 5.001 0.000) 10.002 15.683 ( -5.694 -3.287 0.000) 6.575 15.891 ( 0.503 0.291 0.000) 0.581 15.938 ( -0.116 -0.067 0.000) 0.134 15.942 ( 0.984 0.568 0.000) 1.137 16.225 ( -0.856 -0.494 0.000) 0.988 18.960 ( 1.563 0.903 0.000) 1.805 19.047 ( 3.132 1.808 0.000) 3.617 19.170 ( 6.347 3.665 0.000) 7.329 19.592 ( 4.226 2.440 0.000) 4.880 21.169 ( 1.227 0.708 0.000) 1.416 21.378 ( -5.309 -3.065 0.000) 6.130 23.101 ( 14.627 8.445 0.000) 16.890 24.559 ( -10.125 -5.846 0.000) 11.692 24.842 ( -2.501 -1.444 0.000) 2.888 25.100 ( 4.555 2.630 0.000) 5.260 25.501 ( -3.602 -2.080 0.000) 4.159 26.994 ( 0.544 0.314 0.000) 0.629 27.098 ( 4.248 2.453 0.000) 4.905 27.135 ( -1.090 -0.629 0.000) 1.258 27.372 ( -3.631 -2.096 0.000) 4.192 29.086 ( 1.955 1.129 0.000) 2.258 29.264 ( 4.000 2.309 0.000) 4.619 29.443 ( -1.754 -1.013 0.000) 2.025 30.173 ( -2.633 -1.520 0.000) 3.040 30.197 ( -1.543 -0.891 0.000) 1.781 30.226 ( 4.233 2.444 0.000) 4.888 30.446 ( 2.508 1.448 0.000) 2.896 31.050 ( -5.373 -3.102 0.000) 6.204 35.012 ( 1.461 0.843 0.000) 1.687 35.143 ( -1.916 -1.106 0.000) 2.212 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.115 ( 0.000 0.000 0.000) 0.000 1.163 ( 0.000 0.000 0.000) 0.000 1.233 ( -0.000 -0.000 0.000) 0.000 1.236 ( -0.000 -0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.531 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.721 ( -0.000 -0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.200 ( -0.000 -0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.365 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.544 ( 0.000 0.000 0.000) 0.000 4.778 ( 0.000 0.000 0.000) 0.000 4.821 ( -0.000 -0.000 0.000) 0.000 4.847 ( 0.000 0.000 0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 5.350 ( 0.000 0.000 0.000) 0.000 5.500 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 5.992 ( 0.000 0.000 0.000) 0.000 6.068 ( 0.000 0.000 0.000) 0.000 6.166 ( 0.000 0.000 0.000) 0.000 6.488 ( 0.000 0.000 0.000) 0.000 6.668 ( 0.000 0.000 0.000) 0.000 6.811 ( 0.000 0.000 0.000) 0.000 6.879 ( 0.000 0.000 0.000) 0.000 7.219 ( 0.000 0.000 0.000) 0.000 7.366 ( 0.000 0.000 0.000) 0.000 7.580 ( -0.000 -0.000 0.000) 0.000 7.599 ( 0.000 0.000 0.000) 0.000 7.640 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 7.982 ( -0.000 -0.000 0.000) 0.000 8.042 ( 0.000 0.000 0.000) 0.000 8.186 ( 0.000 0.000 0.000) 0.000 8.237 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.376 ( 0.000 0.000 0.000) 0.000 8.412 ( -0.000 -0.000 0.000) 0.000 8.734 ( 0.000 0.000 0.000) 0.000 8.793 ( 0.000 0.000 0.000) 0.000 8.801 ( 0.000 0.000 0.000) 0.000 8.934 ( 0.000 0.000 0.000) 0.000 9.003 ( -0.000 -0.000 0.000) 0.000 9.020 ( 0.000 0.000 0.000) 0.000 9.288 ( 0.000 0.000 0.000) 0.000 9.628 ( 0.000 0.000 0.000) 0.000 9.917 ( -0.000 -0.000 0.000) 0.000 10.110 ( 0.000 0.000 0.000) 0.000 10.540 ( 0.000 0.000 0.000) 0.000 10.911 ( 0.000 0.000 0.000) 0.000 10.978 ( 0.000 0.000 0.000) 0.000 10.983 ( 0.000 0.000 0.000) 0.000 11.480 ( -0.000 -0.000 0.000) 0.000 11.594 ( 0.000 0.000 0.000) 0.000 11.695 ( 0.000 0.000 0.000) 0.000 11.763 ( 0.000 0.000 0.000) 0.000 11.990 ( 0.000 0.000 0.000) 0.000 12.153 ( 0.000 0.000 0.000) 0.000 12.161 ( 0.000 0.000 0.000) 0.000 12.347 ( -0.000 -0.000 0.000) 0.000 12.351 ( 0.000 0.000 0.000) 0.000 12.490 ( 0.000 0.000 0.000) 0.000 12.678 ( 0.000 0.000 0.000) 0.000 13.818 ( 0.000 0.000 0.000) 0.000 14.111 ( 0.000 0.000 0.000) 0.000 14.325 ( 0.000 0.000 0.000) 0.000 14.655 ( -0.000 -0.000 0.000) 0.000 14.659 ( 0.000 0.000 0.000) 0.000 14.782 ( 0.000 0.000 0.000) 0.000 14.796 ( 0.000 0.000 0.000) 0.000 15.520 ( 0.000 0.000 0.000) 0.000 15.546 ( -0.000 -0.000 0.000) 0.000 15.899 ( 0.000 0.000 0.000) 0.000 15.941 ( 0.000 0.000 0.000) 0.000 15.954 ( 0.000 0.000 0.000) 0.000 16.214 ( 0.000 0.000 0.000) 0.000 18.981 ( 0.000 0.000 0.000) 0.000 19.089 ( 0.000 0.000 0.000) 0.000 19.255 ( 0.000 0.000 0.000) 0.000 19.649 ( 0.000 0.000 0.000) 0.000 21.206 ( 0.000 0.000 0.000) 0.000 21.285 ( 0.000 0.000 0.000) 0.000 23.317 ( 0.000 0.000 0.000) 0.000 24.403 ( 0.000 0.000 0.000) 0.000 24.809 ( 0.000 0.000 0.000) 0.000 25.170 ( 0.000 0.000 0.000) 0.000 25.444 ( 0.000 0.000 0.000) 0.000 27.001 ( 0.000 0.000 0.000) 0.000 27.121 ( 0.000 0.000 0.000) 0.000 27.174 ( 0.000 0.000 0.000) 0.000 27.305 ( 0.000 0.000 0.000) 0.000 29.121 ( 0.000 0.000 0.000) 0.000 29.322 ( 0.000 0.000 0.000) 0.000 29.412 ( 0.000 0.000 0.000) 0.000 30.134 ( 0.000 0.000 0.000) 0.000 30.176 ( 0.000 0.000 0.000) 0.000 30.285 ( 0.000 0.000 0.000) 0.000 30.482 ( 0.000 0.000 0.000) 0.000 30.972 ( 0.000 0.000 0.000) 0.000 35.038 ( 0.000 0.000 0.000) 0.000 35.111 ( 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 6.24e-05 6.24e-05 6.24e-05 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| 0.730 ( 8.706 15.079 0.000) 17.412 0.828 ( 8.671 15.018 0.000) 17.342 1.428 ( -0.508 -0.879 0.000) 1.015 1.432 ( -0.303 -0.525 0.000) 0.606 1.658 ( 13.787 23.880 0.000) 27.574 1.809 ( -7.037 -12.189 0.000) 14.074 2.004 ( -7.632 -13.219 0.000) 15.265 2.058 ( -8.940 -15.484 0.000) 17.880 2.236 ( -1.850 -3.205 0.000) 3.700 2.262 ( -2.004 -3.470 0.000) 4.007 2.414 ( 0.540 0.936 0.000) 1.081 2.441 ( -0.424 -0.734 0.000) 0.848 2.614 ( 1.887 3.268 0.000) 3.774 2.671 ( 1.285 2.226 0.000) 2.571 2.690 ( -0.301 -0.521 0.000) 0.601 2.759 ( -0.968 -1.676 0.000) 1.935 2.887 ( 3.252 5.633 0.000) 6.505 2.917 ( 3.846 6.661 0.000) 7.692 3.307 ( -4.507 -7.806 0.000) 9.014 3.592 ( 1.771 3.067 0.000) 3.542 3.605 ( -6.313 -10.935 0.000) 12.627 3.938 ( -3.194 -5.533 0.000) 6.388 4.351 ( 0.859 1.488 0.000) 1.718 4.366 ( 3.556 6.160 0.000) 7.112 4.422 ( 0.578 1.002 0.000) 1.157 4.463 ( -0.453 -0.784 0.000) 0.905 4.625 ( 2.544 4.406 0.000) 5.088 4.873 ( -0.145 -0.251 0.000) 0.290 4.925 ( 3.107 5.382 0.000) 6.215 4.943 ( 2.966 5.136 0.000) 5.931 5.348 ( -2.032 -3.520 0.000) 4.064 5.391 ( 4.632 8.024 0.000) 9.265 5.524 ( 7.724 13.378 0.000) 15.448 5.596 ( -0.356 -0.617 0.000) 0.713 5.845 ( -1.094 -1.894 0.000) 2.188 6.372 ( -6.435 -11.146 0.000) 12.870 6.406 ( -7.349 -12.728 0.000) 14.698 6.560 ( -1.960 -3.394 0.000) 3.920 6.698 ( -3.726 -6.453 0.000) 7.452 6.898 ( -0.251 -0.436 0.000) 0.503 7.074 ( 3.661 6.340 0.000) 7.321 7.186 ( -5.355 -9.275 0.000) 10.710 7.325 ( 1.122 1.944 0.000) 2.244 7.510 ( 3.847 6.663 0.000) 7.694 7.518 ( 3.934 6.815 0.000) 7.869 7.636 ( -0.548 -0.949 0.000) 1.096 7.657 ( 0.187 0.324 0.000) 0.374 7.759 ( 0.329 0.570 0.000) 0.658 8.005 ( 3.001 5.198 0.000) 6.002 8.162 ( 4.971 8.610 0.000) 9.942 8.215 ( -3.990 -6.911 0.000) 7.980 8.358 ( -0.984 -1.705 0.000) 1.969 8.433 ( 2.996 5.189 0.000) 5.991 8.486 ( -1.206 -2.089 0.000) 2.412 8.721 ( 0.718 1.244 0.000) 1.436 8.764 ( -0.964 -1.670 0.000) 1.928 8.889 ( -2.766 -4.791 0.000) 5.533 9.002 ( -1.087 -1.882 0.000) 2.173 9.003 ( -2.329 -4.033 0.000) 4.657 9.043 ( -1.045 -1.810 0.000) 2.090 9.136 ( 5.593 9.688 0.000) 11.187 9.292 ( 6.179 10.702 0.000) 12.358 10.150 ( -5.458 -9.454 0.000) 10.916 10.276 ( -2.836 -4.912 0.000) 5.672 10.645 ( -3.927 -6.802 0.000) 7.854 10.871 ( 0.750 1.299 0.000) 1.500 10.918 ( 1.372 2.376 0.000) 2.743 11.018 ( -1.274 -2.207 0.000) 2.548 11.350 ( 2.734 4.735 0.000) 5.468 11.547 ( 3.245 5.621 0.000) 6.490 11.678 ( 0.471 0.816 0.000) 0.942 11.819 ( -2.925 -5.066 0.000) 5.850 12.080 ( -2.379 -4.121 0.000) 4.759 12.157 ( -0.079 -0.136 0.000) 0.158 12.158 ( -0.028 -0.048 0.000) 0.055 12.391 ( -0.033 -0.058 0.000) 0.067 12.402 ( 0.167 0.290 0.000) 0.334 12.463 ( -0.705 -1.221 0.000) 1.410 12.675 ( -0.044 -0.076 0.000) 0.087 13.906 ( -1.703 -2.949 0.000) 3.405 14.164 ( -2.619 -4.536 0.000) 5.238 14.491 ( -3.309 -5.731 0.000) 6.618 14.658 ( -3.135 -5.430 0.000) 6.270 14.658 ( -0.958 -1.659 0.000) 1.916 14.806 ( 0.761 1.318 0.000) 1.522 14.856 ( -3.620 -6.269 0.000) 7.239 15.313 ( 5.973 10.346 0.000) 11.947 15.688 ( -3.438 -5.955 0.000) 6.876 15.891 ( 0.422 0.731 0.000) 0.845 15.935 ( 0.701 1.214 0.000) 1.401 15.967 ( -0.117 -0.203 0.000) 0.235 16.231 ( -0.586 -1.016 0.000) 1.173 18.974 ( 2.020 3.498 0.000) 4.039 19.013 ( 1.860 3.222 0.000) 3.721 19.117 ( 3.682 6.378 0.000) 7.364 19.565 ( 2.951 5.111 0.000) 5.901 21.153 ( -0.019 -0.033 0.000) 0.038 21.411 ( -3.200 -5.543 0.000) 6.401 23.030 ( 10.561 18.293 0.000) 21.122 24.599 ( -7.518 -13.022 0.000) 15.036 24.855 ( -1.876 -3.250 0.000) 3.752 25.076 ( 3.095 5.361 0.000) 6.190 25.522 ( -2.297 -3.978 0.000) 4.593 26.997 ( 0.668 1.158 0.000) 1.337 27.065 ( 2.174 3.766 0.000) 4.349 27.134 ( -1.143 -1.979 0.000) 2.286 27.395 ( -2.016 -3.491 0.000) 4.032 29.095 ( 2.007 3.476 0.000) 4.014 29.238 ( 2.530 4.382 0.000) 5.059 29.456 ( -0.750 -1.299 0.000) 1.500 30.194 ( -1.447 -2.507 0.000) 2.894 30.203 ( -1.206 -2.090 0.000) 2.413 30.214 ( 3.438 5.955 0.000) 6.876 30.414 ( 0.896 1.551 0.000) 1.791 31.076 ( -3.822 -6.619 0.000) 7.643 35.003 ( 0.816 1.413 0.000) 1.632 35.155 ( -1.120 -1.939 0.000) 2.239 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.099 ( 12.543 16.521 0.000) 20.743 1.103 ( 6.543 10.904 0.000) 12.716 1.350 ( -8.862 -2.933 0.000) 9.334 1.420 ( 0.312 -1.299 0.000) 1.336 1.536 ( -7.843 -0.536 0.000) 7.862 1.547 ( -25.705 1.445 0.000) 25.745 1.840 ( 5.836 -16.110 0.000) 17.134 2.042 ( 12.104 -11.603 0.000) 16.767 2.150 ( -2.379 -0.193 0.000) 2.387 2.245 ( 0.284 -5.507 0.000) 5.515 2.426 ( 2.893 -0.277 0.000) 2.907 2.550 ( 6.947 4.135 0.000) 8.085 2.637 ( -3.261 6.239 0.000) 7.040 2.668 ( -1.378 0.458 0.000) 1.452 2.715 ( -0.595 -4.426 0.000) 4.466 2.751 ( 3.088 2.511 0.000) 3.980 2.921 ( -6.235 1.641 0.000) 6.447 3.058 ( 5.671 9.638 0.000) 11.182 3.244 ( 6.315 -9.513 0.000) 11.418 3.335 ( -12.628 -4.008 0.000) 13.249 3.667 ( 8.519 -10.313 0.000) 13.376 3.828 ( -1.613 -3.704 0.000) 4.040 4.387 ( -2.623 7.435 0.000) 7.884 4.420 ( -2.263 4.917 0.000) 5.413 4.453 ( -1.983 2.103 0.000) 2.890 4.517 ( 4.079 0.899 0.000) 4.177 4.751 ( 4.324 5.738 0.000) 7.185 4.847 ( -1.625 -0.604 0.000) 1.733 4.914 ( -4.884 5.758 0.000) 7.550 5.058 ( 3.441 -0.554 0.000) 3.485 5.275 ( 1.763 -7.271 0.000) 7.482 5.568 ( -1.897 7.651 0.000) 7.883 5.706 ( 11.774 6.317 0.000) 13.362 5.710 ( -5.342 7.107 0.000) 8.891 5.896 ( 9.528 1.095 0.000) 9.591 6.105 ( -8.424 -10.885 0.000) 13.764 6.182 ( -4.114 -5.799 0.000) 7.110 6.463 ( -1.340 -5.939 0.000) 6.089 6.661 ( 1.604 0.965 0.000) 1.872 6.819 ( -3.705 -3.838 0.000) 5.334 6.901 ( -7.424 -10.290 0.000) 12.689 7.176 ( 2.951 0.115 0.000) 2.954 7.364 ( 0.848 1.106 0.000) 1.394 7.598 ( 0.369 4.956 0.000) 4.969 7.625 ( -0.897 1.353 0.000) 1.624 7.653 ( 2.260 2.686 0.000) 3.510 7.668 ( 0.695 -0.401 0.000) 0.802 7.909 ( 6.657 7.014 0.000) 9.670 8.071 ( -3.336 -6.810 0.000) 7.584 8.152 ( 5.205 5.851 0.000) 7.831 8.288 ( -2.661 -2.711 0.000) 3.799 8.302 ( -3.593 2.431 0.000) 4.338 8.365 ( 3.059 2.994 0.000) 4.281 8.543 ( -8.380 4.622 0.000) 9.570 8.749 ( 0.300 2.149 0.000) 2.170 8.754 ( 4.160 -1.775 0.000) 4.523 8.838 ( -1.105 2.254 0.000) 2.510 8.910 ( -1.289 -4.404 0.000) 4.589 8.943 ( 0.945 -7.647 0.000) 7.705 9.021 ( -0.704 0.407 0.000) 0.813 9.301 ( 2.145 5.104 0.000) 5.537 9.536 ( 8.988 6.168 0.000) 10.901 9.909 ( -5.984 -11.619 0.000) 13.069 10.202 ( -4.077 3.345 0.000) 5.274 10.520 ( -1.332 -5.500 0.000) 5.659 10.913 ( 0.960 1.987 0.000) 2.207 10.968 ( 1.443 0.772 0.000) 1.637 10.970 ( -0.643 -1.756 0.000) 1.870 11.458 ( 2.754 2.314 0.000) 3.597 11.638 ( -1.288 4.969 0.000) 5.133 11.721 ( -2.639 -1.690 0.000) 3.134 11.738 ( 5.158 2.913 0.000) 5.924 11.962 ( -3.156 -7.628 0.000) 8.255 12.153 ( -0.115 -0.058 0.000) 0.129 12.156 ( 0.074 -0.370 0.000) 0.378 12.373 ( -1.357 1.525 0.000) 2.042 12.393 ( -2.011 1.077 0.000) 2.282 12.460 ( 1.623 -1.593 0.000) 2.274 12.688 ( 0.094 1.202 0.000) 1.206 13.856 ( -2.351 1.137 0.000) 2.611 14.066 ( -0.122 -6.283 0.000) 6.284 14.364 ( -3.988 -1.559 0.000) 4.282 14.579 ( 0.806 -3.781 0.000) 3.866 14.608 ( 1.043 -6.219 0.000) 6.306 14.724 ( -0.643 -7.676 0.000) 7.703 14.861 ( -0.378 4.752 0.000) 4.767 15.502 ( 3.363 7.551 0.000) 8.266 15.603 ( -2.414 -2.123 0.000) 3.215 15.911 ( 0.051 1.552 0.000) 1.553 15.953 ( 0.281 0.246 0.000) 0.373 15.954 ( -0.844 0.532 0.000) 0.998 16.214 ( -0.270 -0.485 0.000) 0.555 19.025 ( -1.205 4.572 0.000) 4.728 19.082 ( 1.833 1.359 0.000) 2.282 19.222 ( 2.860 0.672 0.000) 2.938 19.657 ( 1.295 3.163 0.000) 3.418 21.173 ( 2.139 0.142 0.000) 2.144 21.289 ( -2.912 -4.841 0.000) 5.649 23.409 ( 4.527 19.460 0.000) 19.980 24.308 ( -3.058 -17.277 0.000) 17.545 24.798 ( -0.588 -2.236 0.000) 2.312 25.191 ( 1.805 5.567 0.000) 5.852 25.431 ( -1.687 -4.483 0.000) 4.790 27.017 ( -0.253 1.501 0.000) 1.522 27.099 ( 0.141 -2.140 0.000) 2.145 27.156 ( 2.978 2.981 0.000) 4.214 27.310 ( -2.389 -3.592 0.000) 4.314 29.183 ( 0.024 7.174 0.000) 7.174 29.321 ( 1.503 2.597 0.000) 3.000 29.415 ( -1.310 -2.000 0.000) 2.391 30.143 ( -1.376 -1.025 0.000) 1.716 30.167 ( -0.179 -1.701 0.000) 1.710 30.312 ( 0.283 4.810 0.000) 4.818 30.450 ( 2.152 -1.054 0.000) 2.396 30.950 ( -1.510 -5.199 0.000) 5.414 35.037 ( 0.913 1.484 0.000) 1.743 35.112 ( -1.065 -1.745 0.000) 2.044 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.300 ( -0.000 -0.000 0.000) 0.000 1.338 ( -3.016 -5.223 0.000) 6.032 1.338 ( 3.016 5.224 0.000) 6.032 1.493 ( -0.000 -0.000 0.000) 0.000 1.580 ( -2.958 -5.123 0.000) 5.915 1.580 ( 2.958 5.123 0.000) 5.915 1.632 ( -8.617 -14.925 0.000) 17.234 1.632 ( 8.617 14.925 0.000) 17.234 2.166 ( -1.223 -2.118 0.000) 2.446 2.166 ( 1.223 2.118 0.000) 2.446 2.408 ( -0.000 -0.000 0.000) 0.000 2.637 ( -0.000 -0.000 0.000) 0.000 2.657 ( -0.734 -1.272 0.000) 1.469 2.657 ( 0.734 1.272 0.000) 1.469 2.702 ( -0.000 -0.000 0.000) 0.000 2.880 ( -3.536 -6.125 0.000) 7.072 2.880 ( 3.536 6.125 0.000) 7.072 3.086 ( -0.000 -0.000 0.000) 0.000 3.280 ( -0.000 -0.000 0.000) 0.000 3.335 ( -6.593 -11.419 0.000) 13.185 3.335 ( 6.593 11.419 0.000) 13.185 3.841 ( -0.000 -0.000 0.000) 0.000 4.480 ( -0.392 -0.679 0.000) 0.785 4.480 ( 0.392 0.679 0.000) 0.785 4.506 ( -1.169 -2.025 0.000) 2.339 4.506 ( 1.169 2.025 0.000) 2.339 4.837 ( -0.691 -1.197 0.000) 1.382 4.837 ( 0.691 1.197 0.000) 1.382 5.041 ( -0.000 -0.000 0.000) 0.000 5.089 ( -4.278 -7.409 0.000) 8.555 5.089 ( 4.278 7.409 0.000) 8.555 5.687 ( -0.000 -0.000 0.000) 0.000 5.738 ( -0.000 -0.000 0.000) 0.000 5.866 ( -5.031 -8.715 0.000) 10.063 5.866 ( 5.031 8.715 0.000) 10.063 6.039 ( -4.473 -7.747 0.000) 8.945 6.039 ( 4.473 7.747 0.000) 8.945 6.393 ( -0.000 -0.000 0.000) 0.000 6.717 ( -2.088 -3.617 0.000) 4.176 6.717 ( 2.088 3.617 0.000) 4.176 6.772 ( -0.000 -0.000 0.000) 0.000 7.166 ( -0.000 -0.000 0.000) 0.000 7.381 ( -0.000 -0.000 0.000) 0.000 7.654 ( -0.482 -0.834 0.000) 0.963 7.654 ( 0.482 0.834 0.000) 0.963 7.676 ( -0.924 -1.601 0.000) 1.848 7.676 ( 0.924 1.601 0.000) 1.848 7.995 ( -0.395 -0.684 0.000) 0.790 7.995 ( 0.395 0.684 0.000) 0.790 8.240 ( -0.000 -0.000 0.000) 0.000 8.247 ( -1.551 -2.686 0.000) 3.102 8.247 ( 1.551 2.686 0.000) 3.102 8.483 ( -0.000 -0.000 0.000) 0.000 8.709 ( -4.678 -8.102 0.000) 9.356 8.709 ( 4.678 8.102 0.000) 9.356 8.733 ( -0.000 -0.000 0.000) 0.000 8.817 ( -2.012 -3.485 0.000) 4.024 8.817 ( 2.012 3.485 0.000) 4.024 8.887 ( -0.000 -0.000 0.000) 0.000 9.027 ( -0.000 -0.000 0.000) 0.000 9.362 ( -0.000 -0.000 0.000) 0.000 9.678 ( -4.347 -7.529 0.000) 8.694 9.678 ( 4.347 7.529 0.000) 8.694 10.356 ( -4.540 -7.864 0.000) 9.081 10.356 ( 4.540 7.864 0.000) 9.081 10.945 ( -0.000 -0.000 0.000) 0.000 10.957 ( -0.838 -1.452 0.000) 1.677 10.957 ( 0.838 1.452 0.000) 1.677 11.487 ( -0.000 -0.000 0.000) 0.000 11.706 ( -0.000 -0.000 0.000) 0.000 11.767 ( -1.699 -2.942 0.000) 3.397 11.767 ( 1.699 2.942 0.000) 3.397 11.807 ( 0.000 0.000 0.000) 0.000 12.153 ( -0.002 -0.004 0.000) 0.005 12.153 ( 0.002 0.004 0.000) 0.005 12.403 ( -0.505 -0.874 0.000) 1.009 12.403 ( 0.505 0.874 0.000) 1.009 12.435 ( -0.000 -0.000 0.000) 0.000 12.704 ( -0.000 -0.000 0.000) 0.000 13.929 ( -2.752 -4.767 0.000) 5.504 13.929 ( 2.752 4.767 0.000) 5.504 14.355 ( 0.000 0.000 0.000) 0.000 14.528 ( -0.121 -0.209 0.000) 0.241 14.528 ( 0.121 0.209 0.000) 0.241 14.622 ( -0.000 -0.000 0.000) 0.000 14.917 ( -0.000 -0.000 0.000) 0.000 15.589 ( -0.235 -0.408 0.000) 0.471 15.589 ( 0.235 0.408 0.000) 0.471 15.944 ( -0.578 -1.002 0.000) 1.157 15.944 ( 0.578 1.002 0.000) 1.157 15.958 ( -0.000 -0.000 0.000) 0.000 16.208 ( -0.000 -0.000 0.000) 0.000 19.097 ( -0.225 -0.390 0.000) 0.450 19.097 ( 0.225 0.390 0.000) 0.450 19.214 ( -0.000 -0.000 0.000) 0.000 19.697 ( -0.000 -0.000 0.000) 0.000 21.201 ( -1.429 -2.475 0.000) 2.858 21.201 ( 1.429 2.475 0.000) 2.858 23.870 ( -11.217 -19.428 0.000) 22.433 23.870 ( 11.217 19.428 0.000) 22.433 24.770 ( -0.000 -0.000 0.000) 0.000 25.317 ( -2.963 -5.133 0.000) 5.927 25.317 ( 2.963 5.133 0.000) 5.927 27.037 ( -0.000 -0.000 0.000) 0.000 27.072 ( -0.000 -0.000 0.000) 0.000 27.228 ( -1.902 -3.295 0.000) 3.805 27.228 ( 1.902 3.295 0.000) 3.805 29.334 ( -2.934 -5.083 0.000) 5.869 29.334 ( 2.934 5.083 0.000) 5.869 29.353 ( -0.000 -0.000 0.000) 0.000 30.138 ( -0.352 -0.609 0.000) 0.703 30.138 ( 0.352 0.609 0.000) 0.703 30.403 ( -1.684 -2.917 0.000) 3.369 30.403 ( 1.684 2.917 0.000) 3.369 30.884 ( -0.000 -0.000 0.000) 0.000 35.073 ( -0.909 -1.574 0.000) 1.817 35.073 ( 0.909 1.574 0.000) 1.817 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 0.631 ( -0.000 0.000 26.173) 26.173 0.631 ( 0.000 0.000 26.173) 26.173 1.279 ( 0.000 0.000 52.460) 52.460 2.031 ( 0.000 -0.000 24.365) 24.365 2.031 ( 0.000 0.000 24.365) 24.365 2.223 ( -0.000 0.000 -4.145) 4.145 2.223 ( 0.000 0.000 -4.145) 4.145 2.271 ( -0.000 -0.000 -3.279) 3.279 2.353 ( 0.000 0.000 -1.525) 1.525 2.474 ( 0.000 -0.000 8.544) 8.544 2.474 ( 0.000 0.000 8.544) 8.544 2.643 ( 0.000 0.000 7.873) 7.873 2.643 ( 0.000 0.000 7.873) 7.873 2.712 ( 0.000 0.000 22.787) 22.787 2.712 ( 0.000 0.000 22.787) 22.787 2.961 ( 0.000 0.000 18.982) 18.982 2.961 ( 0.000 0.000 18.982) 18.982 3.252 ( 0.000 0.000 13.641) 13.641 3.596 ( 0.000 -0.000 -6.866) 6.866 3.715 ( -0.000 0.000 0.352) 0.352 3.866 ( 0.000 0.000 -1.894) 1.894 3.866 ( 0.000 0.000 -1.894) 1.894 4.216 ( 0.000 0.000 -11.147) 11.147 4.357 ( 0.000 0.000 -0.308) 0.308 4.357 ( -0.000 0.000 -0.308) 0.308 4.525 ( -0.000 0.000 -2.829) 2.829 4.525 ( -0.000 0.000 -2.829) 2.829 4.701 ( 0.000 0.000 2.515) 2.515 4.797 ( 0.000 -0.000 7.418) 7.418 5.020 ( 0.000 0.000 -34.528) 34.528 5.330 ( 0.000 0.000 -3.217) 3.217 5.330 ( 0.000 -0.000 -3.217) 3.217 5.447 ( 0.000 0.000 7.693) 7.693 6.097 ( 0.000 -0.000 10.418) 10.418 6.431 ( 0.000 0.000 -10.268) 10.268 6.431 ( 0.000 0.000 -10.268) 10.268 6.467 ( 0.000 -0.000 0.143) 0.143 6.775 ( 0.000 0.000 6.310) 6.310 6.939 ( 0.000 0.000 2.192) 2.192 6.939 ( 0.000 0.000 2.192) 2.192 6.947 ( 0.000 0.000 -5.950) 5.950 7.041 ( 0.000 0.000 -13.430) 13.430 7.041 ( 0.000 0.000 -13.430) 13.430 7.352 ( 0.000 -0.000 1.633) 1.633 7.479 ( 0.000 0.000 -9.550) 9.550 7.479 ( -0.000 -0.000 -9.550) 9.550 7.748 ( 0.000 -0.000 23.229) 23.229 7.748 ( 0.000 0.000 23.229) 23.229 8.022 ( 0.000 0.000 6.840) 6.840 8.313 ( 0.000 0.000 15.453) 15.453 8.380 ( 0.000 0.000 -5.789) 5.789 8.380 ( 0.000 0.000 -5.789) 5.789 8.524 ( -0.000 -0.000 1.297) 1.297 8.524 ( 0.000 -0.000 1.297) 1.297 8.572 ( 0.000 0.000 -3.839) 3.839 8.572 ( 0.000 0.000 -3.839) 3.839 8.948 ( 0.000 0.000 -6.374) 6.374 8.948 ( -0.000 0.000 -6.374) 6.374 9.291 ( 0.000 0.000 17.902) 17.902 9.291 ( 0.000 0.000 17.902) 17.902 9.332 ( 0.000 0.000 14.445) 14.445 9.332 ( -0.000 0.000 14.445) 14.445 9.704 ( 0.000 0.000 -15.703) 15.703 10.418 ( 0.000 0.000 -0.429) 0.429 10.418 ( 0.000 -0.000 -0.429) 0.429 10.905 ( -0.000 0.000 3.038) 3.038 10.905 ( -0.000 0.000 3.038) 3.038 11.009 ( 0.000 0.000 -1.586) 1.586 11.190 ( 0.000 0.000 -14.086) 14.086 11.298 ( 0.000 0.000 0.403) 0.403 11.298 ( 0.000 0.000 0.403) 0.403 11.601 ( 0.000 0.000 -5.354) 5.354 11.969 ( 0.000 0.000 1.198) 1.198 12.090 ( -0.000 0.000 -5.962) 5.962 12.090 ( 0.000 0.000 -5.962) 5.962 12.193 ( 0.000 -0.000 -2.019) 2.019 12.291 ( 0.000 0.000 -9.057) 9.057 12.291 ( -0.000 0.000 -9.057) 9.057 12.397 ( 0.000 0.000 -6.711) 6.711 14.461 ( 0.000 0.000 16.853) 16.853 14.635 ( -0.000 0.000 3.335) 3.335 14.635 ( 0.000 0.000 3.335) 3.335 14.950 ( -0.000 0.000 -1.644) 1.644 14.950 ( 0.000 0.000 -1.644) 1.644 14.970 ( -0.000 0.000 7.384) 7.384 14.970 ( 0.000 0.000 7.384) 7.384 15.227 ( 0.000 0.000 27.912) 27.912 15.853 ( 0.000 0.000 -4.991) 4.991 15.853 ( -0.000 0.000 -4.991) 4.991 16.372 ( 0.000 0.000 40.374) 40.374 16.372 ( 0.000 0.000 40.374) 40.374 18.894 ( -0.000 0.000 -2.247) 2.247 18.894 ( 0.000 0.000 -2.247) 2.247 18.900 ( -0.000 -0.000 2.968) 2.968 19.381 ( 0.000 0.000 -3.415) 3.415 21.072 ( -0.000 0.000 -7.779) 7.779 21.255 ( 0.000 0.000 -22.806) 22.806 22.671 ( 0.000 0.000 10.155) 10.155 22.671 ( -0.000 0.000 10.155) 10.155 23.955 ( 0.000 -0.000 23.681) 23.681 24.849 ( -0.000 0.000 -9.267) 9.267 24.849 ( -0.000 0.000 -9.267) 9.267 25.588 ( 0.000 -0.000 -3.538) 3.538 26.982 ( 0.000 0.000 1.057) 1.057 26.982 ( 0.000 0.000 1.057) 1.057 27.168 ( -0.000 0.000 -1.306) 1.306 27.168 ( 0.000 0.000 -1.306) 1.306 27.502 ( 0.000 0.000 2.181) 2.181 29.315 ( -0.000 0.000 -1.429) 1.429 29.463 ( 0.000 -0.000 -1.444) 1.444 30.035 ( 0.000 0.000 -0.316) 0.316 30.257 ( 0.000 0.000 -0.856) 0.856 30.257 ( 0.000 0.000 -0.856) 0.856 30.357 ( -0.000 0.000 -0.313) 0.313 30.357 ( 0.000 0.000 -0.313) 0.313 34.996 ( 0.000 0.000 2.116) 2.116 36.268 ( 0.000 0.000 0.439) 0.439 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 0.775 ( 9.880 5.704 21.108) 23.994 0.979 ( 15.554 8.980 18.962) 26.117 1.472 ( 15.689 9.058 31.346) 36.205 1.988 ( -5.028 -2.903 17.226) 18.178 2.037 ( 0.658 0.380 23.985) 23.997 2.163 ( -3.714 -2.144 4.416) 6.155 2.177 ( -3.029 -1.749 6.220) 7.136 2.266 ( -0.706 -0.408 -1.475) 1.685 2.299 ( -3.535 -2.041 0.295) 4.093 2.457 ( -3.676 -2.123 8.019) 9.074 2.487 ( -0.049 -0.028 11.476) 11.476 2.573 ( -5.052 -2.917 11.306) 12.722 2.618 ( -1.267 -0.732 7.512) 7.653 2.726 ( 0.875 0.505 19.488) 19.514 2.777 ( 4.073 2.351 16.423) 17.083 2.828 ( -6.378 -3.682 17.160) 18.674 2.989 ( 2.112 1.220 17.555) 17.723 3.233 ( -2.478 -1.431 15.705) 15.963 3.422 ( -7.515 -4.339 -4.200) 9.641 3.586 ( -4.779 -2.759 0.425) 5.535 3.788 ( -7.059 -4.076 0.194) 8.154 3.921 ( 2.273 1.312 -6.182) 6.716 4.120 ( -3.218 -1.858 -7.277) 8.171 4.337 ( 0.708 0.409 0.634) 1.035 4.519 ( 3.927 2.267 1.327) 4.725 4.553 ( 2.302 1.329 -1.966) 3.306 4.724 ( 10.354 5.978 -2.151) 12.147 4.761 ( -0.571 -0.330 -8.972) 8.996 4.851 ( -3.920 -2.263 -4.029) 6.059 4.973 ( 10.763 6.214 6.452) 14.003 5.306 ( -0.895 -0.517 -0.515) 1.155 5.335 ( 0.533 0.308 -1.503) 1.624 5.442 ( 1.031 0.595 5.711) 5.834 5.814 ( -16.460 -9.503 15.983) 24.833 6.024 ( -6.104 -3.524 6.083) 9.310 6.435 ( -0.687 -0.396 -8.754) 8.790 6.614 ( -2.935 -1.694 -8.147) 8.824 6.630 ( -6.094 -3.519 -0.414) 7.049 6.766 ( -8.856 -5.113 -4.136) 11.031 6.801 ( -6.715 -3.877 2.179) 8.054 6.982 ( 2.391 1.381 2.082) 3.458 7.170 ( 5.041 2.910 -10.041) 11.606 7.270 ( 13.067 7.544 -1.397) 15.153 7.369 ( 1.309 0.755 -15.864) 15.936 7.430 ( -4.012 -2.316 -4.726) 6.618 7.621 ( 3.202 1.849 -7.230) 8.121 7.763 ( 1.518 0.876 20.798) 20.872 7.787 ( 4.749 2.742 12.104) 13.288 8.054 ( 3.117 1.800 6.791) 7.686 8.267 ( -9.230 -5.329 -0.530) 10.671 8.313 ( -0.461 -0.266 3.478) 3.519 8.360 ( -4.165 -2.405 5.241) 7.114 8.440 ( -3.024 -1.746 2.527) 4.310 8.554 ( 1.375 0.794 -2.039) 2.585 8.597 ( 1.745 1.008 6.800) 7.092 8.694 ( 5.803 3.351 -4.275) 7.948 8.856 ( 0.292 0.169 -0.819) 0.886 8.966 ( 1.202 0.694 -5.488) 5.661 9.178 ( -1.476 -0.852 13.962) 14.066 9.280 ( -2.476 -1.430 11.709) 12.053 9.300 ( -1.191 -0.688 13.035) 13.107 9.346 ( 3.359 1.939 19.514) 19.896 10.056 ( 4.732 2.732 -20.862) 21.565 10.352 ( -4.929 -2.846 -0.782) 5.745 10.529 ( 4.826 2.786 -11.789) 13.039 10.898 ( -0.181 -0.104 2.876) 2.884 10.913 ( 1.074 0.620 2.597) 2.878 11.016 ( 0.151 0.087 -0.222) 0.282 11.230 ( 3.509 2.026 -9.888) 10.686 11.341 ( 3.211 1.854 -4.211) 5.611 11.434 ( 10.906 6.296 -16.176) 20.500 11.619 ( 2.147 1.240 -6.218) 6.694 11.907 ( -4.224 -2.438 -0.190) 4.881 12.084 ( -0.697 -0.403 -6.362) 6.412 12.099 ( -0.061 -0.035 -3.761) 3.762 12.127 ( -3.161 -1.825 -4.648) 5.910 12.277 ( -1.352 -0.781 -9.139) 9.272 12.343 ( 2.023 1.168 -6.821) 7.210 12.431 ( 3.056 1.764 -8.776) 9.459 14.460 ( -0.278 -0.160 18.654) 18.657 14.616 ( -1.816 -1.048 3.654) 4.213 14.666 ( 0.282 0.163 5.311) 5.321 14.853 ( -7.140 -4.122 8.914) 12.142 14.897 ( -6.224 -3.593 10.731) 12.915 14.921 ( -2.663 -1.538 1.988) 3.662 14.932 ( -2.722 -1.572 4.873) 5.799 15.222 ( 2.615 1.510 17.809) 18.063 15.743 ( -6.966 -4.022 -5.196) 9.576 15.801 ( -3.538 -2.043 -5.200) 6.613 16.383 ( 0.837 0.483 40.361) 40.372 16.406 ( 2.283 1.318 40.295) 40.382 18.901 ( -1.186 -0.685 2.048) 2.463 18.933 ( 2.672 1.543 -1.034) 3.254 19.004 ( 6.533 3.772 2.404) 7.917 19.431 ( -27.721 -16.004 38.961) 50.423 19.470 ( -72.216 -41.694 101.959) 131.716 21.063 ( -0.562 -0.325 -8.072) 8.098 21.249 ( -3.361 -1.941 -19.749) 20.127 22.829 ( 11.937 6.892 9.241) 16.595 24.731 ( 3.356 1.937 -1.089) 4.025 24.775 ( -5.320 -3.071 -13.089) 14.459 24.901 ( 3.967 2.291 -8.791) 9.913 25.564 ( -1.818 -1.050 -2.060) 2.941 26.990 ( 0.565 0.326 0.977) 1.175 27.032 ( 3.442 1.987 2.400) 4.643 27.153 ( -1.073 -0.619 -1.170) 1.704 27.478 ( -1.916 -1.106 2.542) 3.370 28.205 ( 37.452 21.623 -41.518) 59.950 29.332 ( 0.593 0.342 2.979) 3.056 29.438 ( -1.933 -1.116 -2.902) 3.661 30.028 ( 3.249 1.876 -5.942) 7.027 30.256 ( -0.324 -0.187 0.976) 1.045 30.279 ( -0.577 -0.333 3.101) 3.172 30.364 ( 0.851 0.492 -1.630) 1.903 30.609 ( 12.436 7.180 -18.673) 23.556 35.014 ( 1.439 0.831 2.652) 3.130 35.801 ( -22.678 -13.093 23.395) 35.115 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.026 ( 8.954 5.170 12.847) 16.491 1.212 ( 4.324 2.496 13.653) 14.537 1.659 ( -6.351 -3.667 5.390) 9.101 1.798 ( -11.139 -6.431 21.234) 24.825 2.029 ( -3.541 -2.045 6.068) 7.317 2.071 ( -2.912 -1.682 12.635) 13.075 2.088 ( 1.274 0.735 23.873) 23.918 2.205 ( -2.867 -1.655 1.092) 3.486 2.283 ( -0.747 -0.431 7.131) 7.183 2.388 ( 5.595 3.230 5.934) 8.772 2.441 ( -3.209 -1.853 13.919) 14.404 2.546 ( 2.573 1.486 16.043) 16.316 2.590 ( -1.226 -0.708 8.582) 8.698 2.707 ( -1.488 -0.859 6.339) 6.568 2.777 ( 1.482 0.856 20.699) 20.770 2.897 ( 3.635 2.098 15.098) 15.671 3.053 ( 1.598 0.923 10.829) 10.986 3.117 ( -2.218 -1.281 11.981) 12.252 3.400 ( 2.830 1.634 5.933) 6.774 3.507 ( -7.605 -4.391 3.519) 9.460 3.628 ( 1.301 0.751 -0.658) 1.640 3.964 ( 0.828 0.478 -8.341) 8.396 4.025 ( -5.515 -3.184 -5.072) 8.141 4.384 ( 1.062 0.613 -1.778) 2.160 4.541 ( -1.650 -0.953 -0.638) 2.009 4.582 ( 2.026 1.170 1.458) 2.756 4.649 ( 2.850 1.645 -1.806) 3.753 4.901 ( 2.228 1.287 3.892) 4.665 4.968 ( 1.011 0.583 5.842) 5.958 5.104 ( 1.040 0.601 7.651) 7.745 5.308 ( 0.152 0.088 -1.733) 1.742 5.441 ( 7.885 4.553 1.198) 9.184 5.581 ( 7.150 4.128 2.387) 8.594 5.618 ( -0.680 -0.393 1.227) 1.457 5.950 ( 2.528 1.460 3.775) 4.772 6.308 ( -11.783 -6.803 1.627) 13.703 6.376 ( -7.479 -4.318 -0.864) 8.679 6.552 ( -5.077 -2.931 -4.069) 7.137 6.589 ( -4.702 -2.715 -3.256) 6.331 6.737 ( -0.018 -0.010 -7.096) 7.096 7.074 ( 4.962 2.865 -5.089) 7.663 7.244 ( 0.712 0.411 -9.537) 9.572 7.342 ( -1.945 -1.123 -3.002) 3.749 7.398 ( 0.847 0.489 -17.763) 17.790 7.463 ( -5.517 -3.185 13.018) 14.494 7.617 ( 6.958 4.017 3.674) 8.835 7.849 ( 4.627 2.671 7.694) 9.367 7.938 ( 5.677 3.278 7.197) 9.735 8.094 ( -4.526 -2.613 -2.754) 5.907 8.118 ( 1.285 0.742 2.387) 2.811 8.265 ( -0.957 -0.552 1.531) 1.888 8.338 ( -0.432 -0.249 -1.304) 1.396 8.356 ( -3.639 -2.101 3.061) 5.198 8.543 ( -4.320 -2.494 8.210) 9.607 8.599 ( 2.156 1.245 -2.584) 3.588 8.723 ( -1.789 -1.033 -2.321) 3.107 8.921 ( 1.267 0.731 6.502) 6.665 9.016 ( 3.114 1.798 -2.487) 4.372 9.186 ( -2.048 -1.182 10.800) 11.055 9.228 ( 2.174 1.255 8.656) 9.012 9.290 ( 0.623 0.360 16.189) 16.205 9.519 ( 9.755 5.632 13.062) 17.248 9.993 ( -6.332 -3.656 -9.024) 11.615 10.201 ( -6.992 -4.037 -1.500) 8.212 10.521 ( -2.785 -1.608 -6.780) 7.504 10.913 ( 1.318 0.761 2.414) 2.854 10.958 ( 2.216 1.279 2.161) 3.349 11.005 ( -0.515 -0.297 1.950) 2.039 11.339 ( 4.269 2.465 -8.169) 9.541 11.445 ( 4.946 2.856 -8.048) 9.868 11.576 ( 0.865 0.500 -10.458) 10.505 11.778 ( 0.138 0.080 -9.185) 9.186 11.798 ( 2.463 1.422 -13.842) 14.131 12.033 ( -2.598 -1.500 -5.057) 5.880 12.066 ( -1.638 -0.945 -9.039) 9.235 12.115 ( 1.413 0.816 -4.651) 4.929 12.228 ( -2.299 -1.328 -8.448) 8.855 12.380 ( 1.100 0.635 -7.463) 7.570 12.509 ( 2.529 1.460 -10.203) 10.612 14.410 ( -8.456 -4.882 22.330) 24.371 14.466 ( -3.795 -2.191 14.081) 14.747 14.572 ( -5.409 -3.123 15.843) 17.029 14.721 ( -4.327 -2.498 10.202) 11.360 14.809 ( -0.904 -0.522 7.306) 7.380 14.839 ( -3.743 -2.161 -0.479) 4.348 14.882 ( 0.780 0.450 8.269) 8.318 15.345 ( 5.617 3.243 3.826) 7.531 15.593 ( -5.094 -2.941 -4.864) 7.633 15.732 ( -1.046 -0.604 -6.251) 6.367 16.407 ( 0.916 0.529 40.507) 40.520 16.466 ( 2.354 1.359 41.154) 41.244 17.864 ( -31.304 -18.073 115.982) 121.484 18.963 ( 1.484 0.857 0.364) 1.752 19.028 ( 3.126 1.805 -1.583) 3.941 19.189 ( 6.334 3.657 1.729) 7.516 19.563 ( 4.411 2.547 -2.532) 5.688 21.055 ( 0.178 0.103 -9.542) 9.545 21.161 ( -3.659 -2.113 -17.640) 18.139 23.175 ( 14.025 8.097 7.643) 17.907 24.605 ( -8.692 -5.018 4.762) 11.109 24.639 ( -4.856 -2.803 -19.045) 19.853 25.019 ( 4.954 2.860 -7.758) 9.639 25.498 ( -3.231 -1.865 -0.866) 3.830 27.004 ( 0.500 0.288 0.841) 1.020 27.119 ( 0.016 0.009 -0.189) 0.190 27.142 ( 3.579 2.066 2.812) 4.998 27.413 ( -3.178 -1.835 3.435) 5.027 28.744 ( 12.157 7.019 -23.589) 27.451 29.321 ( -2.230 -1.288 -0.930) 2.738 29.397 ( -0.173 -0.100 -0.434) 0.478 30.119 ( 1.598 0.923 -4.774) 5.118 30.239 ( -0.778 -0.449 3.225) 3.348 30.284 ( 2.044 1.180 3.599) 4.304 30.405 ( 2.038 1.177 -3.466) 4.190 30.763 ( 1.065 0.615 -19.096) 19.135 35.066 ( 2.725 1.573 4.372) 5.386 35.407 ( -10.388 -5.998 17.727) 21.404 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.116 ( 0.000 0.000 1.305) 1.305 1.317 ( 0.000 0.000 8.476) 8.476 1.439 ( 0.000 0.000 15.813) 15.813 1.636 ( 0.000 0.000 24.838) 24.838 1.992 ( 0.000 0.000 -1.979) 1.979 2.045 ( 0.000 0.000 16.701) 16.701 2.096 ( 0.000 0.000 26.976) 26.976 2.198 ( 0.000 0.000 6.552) 6.552 2.268 ( 0.000 0.000 8.922) 8.922 2.371 ( -0.000 -0.000 3.009) 3.009 2.462 ( 0.000 0.000 8.733) 8.733 2.569 ( 0.000 0.000 4.941) 4.941 2.625 ( 0.000 0.000 0.610) 0.610 2.692 ( 0.000 0.000 21.146) 21.146 2.801 ( 0.000 0.000 20.183) 20.183 2.989 ( 0.000 0.000 7.729) 7.729 2.994 ( 0.000 0.000 17.135) 17.135 3.179 ( 0.000 0.000 9.283) 9.283 3.339 ( 0.000 0.000 13.748) 13.748 3.447 ( 0.000 0.000 6.720) 6.720 3.769 ( 0.000 0.000 0.112) 0.112 3.834 ( -0.000 -0.000 -17.241) 17.241 3.991 ( 0.000 0.000 -2.144) 2.144 4.378 ( 0.000 0.000 -2.324) 2.324 4.566 ( 0.000 0.000 -0.705) 0.705 4.632 ( 0.000 0.000 6.595) 6.595 4.704 ( 0.000 0.000 -5.614) 5.614 4.877 ( 0.000 0.000 7.648) 7.648 4.961 ( 0.000 0.000 6.203) 6.203 5.118 ( 0.000 0.000 5.902) 5.902 5.310 ( 0.000 0.000 -1.350) 1.350 5.479 ( 0.000 0.000 0.859) 0.859 5.663 ( 0.000 0.000 2.348) 2.348 5.762 ( 0.000 0.000 -2.294) 2.294 6.056 ( 0.000 0.000 -1.009) 1.009 6.149 ( 0.000 0.000 6.785) 6.785 6.173 ( -0.000 -0.000 0.535) 0.535 6.481 ( 0.000 0.000 -0.333) 0.333 6.529 ( 0.000 0.000 -7.487) 7.487 6.739 ( 0.000 0.000 -8.219) 8.219 7.180 ( 0.000 0.000 -4.456) 4.456 7.208 ( 0.000 0.000 -13.222) 13.222 7.328 ( 0.000 0.000 -2.251) 2.251 7.336 ( 0.000 0.000 19.899) 19.899 7.418 ( 0.000 0.000 -14.009) 14.009 7.747 ( -0.000 -0.000 7.025) 7.025 7.939 ( 0.000 0.000 4.304) 4.304 7.989 ( 0.000 0.000 -0.107) 0.107 8.029 ( 0.000 0.000 -3.604) 3.604 8.160 ( 0.000 0.000 -8.910) 8.910 8.251 ( 0.000 0.000 -2.727) 2.727 8.258 ( -0.000 -0.000 11.404) 11.404 8.354 ( 0.000 0.000 -3.088) 3.088 8.470 ( 0.000 0.000 10.399) 10.399 8.662 ( -0.000 -0.000 -1.726) 1.726 8.664 ( 0.000 0.000 1.236) 1.236 8.927 ( 0.000 0.000 7.596) 7.596 9.082 ( 0.000 0.000 0.569) 0.569 9.126 ( 0.000 0.000 11.801) 11.801 9.282 ( 0.000 0.000 3.989) 3.989 9.305 ( 0.000 0.000 16.941) 16.941 9.713 ( 0.000 0.000 8.795) 8.795 9.864 ( -0.000 -0.000 -2.681) 2.681 10.076 ( 0.000 0.000 -1.533) 1.533 10.480 ( 0.000 0.000 -5.561) 5.561 10.936 ( 0.000 0.000 1.765) 1.765 10.992 ( 0.000 0.000 2.433) 2.433 11.002 ( 0.000 0.000 1.602) 1.602 11.397 ( 0.000 0.000 -8.780) 8.780 11.533 ( 0.000 0.000 -5.326) 5.326 11.576 ( 0.000 0.000 -13.372) 13.372 11.710 ( 0.000 0.000 0.895) 0.895 11.861 ( 0.000 0.000 -13.569) 13.569 12.019 ( 0.000 0.000 -9.485) 9.485 12.023 ( -0.000 -0.000 -11.396) 11.396 12.169 ( 0.000 0.000 -7.389) 7.389 12.175 ( 0.000 0.000 -7.861) 7.861 12.394 ( 0.000 0.000 -7.833) 7.833 12.541 ( 0.000 0.000 -10.345) 10.345 14.261 ( 0.000 0.000 21.227) 21.227 14.437 ( 0.000 0.000 13.901) 13.901 14.478 ( 0.000 0.000 25.320) 25.320 14.690 ( 0.000 0.000 2.562) 2.562 14.779 ( 0.000 0.000 10.193) 10.193 14.787 ( 0.000 0.000 1.468) 1.468 14.909 ( 0.000 0.000 7.773) 7.773 15.468 ( 0.000 0.000 -1.850) 1.850 15.476 ( -0.000 -0.000 -3.423) 3.423 15.733 ( 0.000 0.000 -6.070) 6.070 16.419 ( 0.000 0.000 40.602) 40.602 16.501 ( 0.000 0.000 41.925) 41.925 17.511 ( 0.000 0.000 99.068) 99.068 18.984 ( 0.000 0.000 0.118) 0.118 19.071 ( 0.000 0.000 -1.623) 1.623 19.273 ( 0.000 0.000 1.614) 1.614 19.622 ( 0.000 0.000 -2.326) 2.326 21.074 ( 0.000 0.000 -10.971) 10.971 21.094 ( 0.000 0.000 -15.465) 15.465 23.382 ( 0.000 0.000 6.858) 6.858 24.464 ( 0.000 0.000 6.286) 6.286 24.574 ( 0.000 0.000 -22.208) 22.208 25.094 ( 0.000 0.000 -7.234) 7.234 25.445 ( 0.000 0.000 -0.695) 0.695 27.011 ( 0.000 0.000 0.780) 0.780 27.109 ( 0.000 0.000 -0.846) 0.846 27.217 ( 0.000 0.000 3.694) 3.694 27.354 ( 0.000 0.000 4.193) 4.193 28.900 ( 0.000 0.000 -16.785) 16.785 29.268 ( 0.000 0.000 -6.729) 6.729 29.409 ( 0.000 0.000 2.588) 2.588 30.120 ( 0.000 0.000 -1.698) 1.698 30.227 ( 0.000 0.000 3.815) 3.815 30.334 ( 0.000 0.000 3.795) 3.795 30.435 ( 0.000 0.000 -4.196) 4.196 30.755 ( 0.000 0.000 -17.467) 17.467 35.121 ( 0.000 0.000 6.529) 6.529 35.264 ( 0.000 0.000 11.815) 11.815 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 0.960 ( 6.309 10.928 16.676) 20.912 1.178 ( 4.680 8.106 16.960) 19.371 1.739 ( 3.495 6.054 4.193) 8.151 1.926 ( -0.431 -0.747 21.305) 21.323 1.954 ( -6.629 -11.482 -2.426) 13.479 2.050 ( -0.645 -1.118 24.600) 24.634 2.161 ( -1.866 -3.232 18.603) 18.974 2.171 ( -5.671 -9.823 6.699) 13.173 2.288 ( 1.887 3.269 9.898) 10.593 2.365 ( -2.207 -3.822 5.977) 7.430 2.468 ( -0.466 -0.807 2.430) 2.602 2.555 ( -0.532 -0.921 15.093) 15.130 2.570 ( 0.099 0.172 16.193) 16.194 2.725 ( -1.734 -3.003 6.243) 7.141 2.773 ( 1.387 2.402 19.368) 19.566 2.858 ( 2.159 3.740 13.929) 14.583 3.054 ( 2.700 4.676 15.994) 16.881 3.216 ( -1.205 -2.086 16.663) 16.836 3.247 ( -3.957 -6.854 -4.798) 9.255 3.568 ( 0.253 0.437 -1.698) 1.771 3.641 ( -5.220 -9.041 4.148) 11.233 3.899 ( -1.446 -2.504 -3.065) 4.214 4.118 ( 0.805 1.394 -7.665) 7.832 4.370 ( 0.711 1.231 -3.487) 3.766 4.536 ( -1.552 -2.688 -1.825) 3.601 4.576 ( 1.212 2.099 3.665) 4.394 4.659 ( 0.374 0.649 -3.452) 3.533 4.916 ( 2.810 4.868 1.024) 5.713 4.918 ( 3.014 5.220 3.194) 6.822 5.093 ( 1.259 2.180 9.217) 9.555 5.312 ( -0.823 -1.425 -0.247) 1.664 5.387 ( 5.402 9.357 1.172) 10.868 5.552 ( 6.496 11.251 1.787) 13.114 5.632 ( -3.305 -5.724 4.279) 7.873 5.935 ( -1.796 -3.110 4.594) 5.831 6.401 ( -7.515 -13.016 2.034) 15.166 6.457 ( 0.391 0.678 -7.445) 7.486 6.514 ( -5.487 -9.504 2.783) 11.322 6.641 ( -3.924 -6.797 -4.068) 8.840 6.733 ( -0.553 -0.958 -7.017) 7.104 7.033 ( 1.859 3.219 -2.685) 4.585 7.243 ( 1.571 2.721 -9.302) 9.818 7.354 ( -0.688 -1.192 -13.936) 14.004 7.381 ( -0.587 -1.017 -3.690) 3.872 7.499 ( 4.016 6.955 1.394) 8.152 7.595 ( -1.165 -2.018 4.738) 5.280 7.811 ( 1.891 3.275 9.963) 10.657 7.864 ( 2.305 3.993 6.134) 7.673 8.117 ( 0.529 0.917 6.716) 6.799 8.160 ( -4.626 -8.013 -7.338) 11.809 8.254 ( 2.298 3.981 9.430) 10.491 8.320 ( 0.185 0.320 -3.718) 3.737 8.419 ( -1.496 -2.591 5.760) 6.491 8.574 ( 0.107 0.185 6.577) 6.580 8.608 ( -0.202 -0.350 -7.044) 7.056 8.757 ( 1.322 2.290 6.099) 6.647 8.840 ( -0.434 -0.751 -2.086) 2.259 8.996 ( 0.582 1.007 -0.560) 1.291 9.207 ( -2.197 -3.805 12.000) 12.779 9.240 ( 2.293 3.972 8.734) 9.865 9.277 ( 0.487 0.843 13.684) 13.719 9.452 ( 4.136 7.163 16.593) 18.540 10.016 ( -3.720 -6.444 -12.160) 14.256 10.255 ( -3.055 -5.291 -0.757) 6.156 10.539 ( -1.697 -2.939 -8.710) 9.348 10.905 ( 0.720 1.248 2.844) 3.188 10.944 ( 1.165 2.018 2.347) 3.307 11.015 ( -0.461 -0.799 1.158) 1.480 11.286 ( 2.490 4.314 -6.851) 8.470 11.439 ( 3.228 5.591 -7.314) 9.755 11.566 ( 1.839 3.184 -14.309) 14.774 11.717 ( 4.173 7.228 -20.121) 21.784 11.827 ( -2.473 -4.284 -0.425) 4.965 12.054 ( -1.905 -3.299 -4.421) 5.835 12.068 ( -0.800 -1.385 -8.140) 8.296 12.115 ( 0.680 1.178 -4.638) 4.834 12.271 ( -0.353 -0.611 -10.005) 10.030 12.341 ( -0.121 -0.210 -6.620) 6.625 12.502 ( 2.156 3.734 -9.626) 10.547 14.444 ( -0.922 -1.597 21.461) 21.540 14.545 ( -3.333 -5.773 3.976) 7.762 14.581 ( -5.948 -10.303 22.341) 25.311 14.733 ( -3.109 -5.385 6.805) 9.218 14.788 ( -2.278 -3.946 12.469) 13.276 14.841 ( -3.519 -6.096 -1.215) 7.143 14.913 ( 0.872 1.511 8.314) 8.495 15.329 ( 4.196 7.269 6.125) 10.390 15.601 ( -3.603 -6.241 -5.144) 8.854 15.767 ( -0.783 -1.356 -6.168) 6.364 16.400 ( 0.761 1.317 40.860) 40.888 16.451 ( 1.328 2.300 40.484) 40.571 18.113 ( -25.714 -44.538 125.040) 135.203 18.966 ( 1.952 3.380 -0.896) 4.005 19.008 ( 1.589 2.753 0.541) 3.224 19.134 ( 3.802 6.585 1.723) 7.796 19.533 ( 3.057 5.296 -2.773) 6.714 21.047 ( -0.457 -0.791 -8.852) 8.899 21.183 ( -2.293 -3.972 -18.588) 19.145 23.108 ( 10.176 17.625 8.068) 21.893 24.633 ( -6.097 -10.561 3.202) 12.608 24.667 ( -3.606 -6.247 -16.843) 18.323 24.996 ( 3.530 6.115 -7.807) 10.527 25.514 ( -2.138 -3.703 -1.219) 4.446 27.006 ( 0.593 1.028 0.784) 1.422 27.103 ( 2.536 4.393 3.488) 6.156 27.124 ( -1.012 -1.754 -0.862) 2.200 27.433 ( -1.743 -3.019 3.193) 4.728 28.670 ( 10.140 17.564 -27.777) 34.393 29.351 ( 0.804 1.392 4.977) 5.231 29.387 ( -1.977 -3.424 -5.630) 6.880 30.111 ( 2.358 4.085 -6.626) 8.133 30.240 ( -0.728 -1.260 2.722) 3.087 30.276 ( 0.506 0.876 3.605) 3.744 30.380 ( 0.674 1.168 -2.686) 3.005 30.746 ( 1.736 3.006 -19.435) 19.743 35.048 ( 1.384 2.398 3.757) 4.667 35.483 ( -7.548 -13.073 20.267) 25.271 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.212 ( 2.468 13.059 7.343) 15.184 1.299 ( 2.934 7.520 8.308) 11.584 1.632 ( -9.522 0.113 12.449) 15.674 1.708 ( -14.814 -2.349 14.485) 20.852 1.829 ( 4.043 -12.985 3.794) 14.119 2.030 ( 2.614 -5.232 14.682) 15.804 2.079 ( 1.568 -1.720 20.684) 20.815 2.108 ( 1.860 -6.489 11.816) 13.608 2.298 ( -1.726 2.210 11.262) 11.606 2.370 ( 1.209 -1.849 10.769) 10.993 2.505 ( 0.340 2.624 3.389) 4.299 2.521 ( 0.202 -3.550 8.886) 9.571 2.629 ( 2.827 4.755 14.509) 15.528 2.696 ( -0.956 0.274 7.589) 7.654 2.822 ( 0.149 3.705 17.847) 18.228 2.915 ( 3.260 -0.377 14.415) 14.784 3.032 ( -7.288 -2.608 9.071) 11.924 3.185 ( 3.166 3.953 8.595) 9.976 3.275 ( 8.404 -7.605 7.019) 13.331 3.430 ( -8.257 -2.577 9.809) 13.078 3.614 ( 6.963 -7.622 -3.196) 10.807 3.844 ( -2.463 -0.545 1.580) 2.976 4.137 ( -3.665 6.526 -10.582) 12.961 4.341 ( 0.505 -3.518 -7.307) 8.125 4.571 ( 2.031 3.233 0.850) 3.912 4.615 ( 1.147 0.099 3.855) 4.023 4.727 ( 1.221 5.796 -2.513) 6.434 4.920 ( -1.968 -3.133 5.794) 6.875 4.979 ( -0.927 4.216 2.886) 5.192 5.121 ( 0.419 1.729 7.948) 8.145 5.284 ( 0.796 -2.747 1.555) 3.255 5.526 ( -3.593 1.237 -2.124) 4.354 5.687 ( 10.061 8.449 0.166) 13.139 5.766 ( -1.833 11.758 1.952) 12.059 5.991 ( 10.362 1.996 3.101) 10.999 6.108 ( -7.997 -10.694 1.673) 13.458 6.268 ( -9.285 -8.055 3.897) 12.895 6.452 ( -0.407 -4.444 -0.480) 4.488 6.556 ( -1.119 1.074 -7.006) 7.175 6.718 ( 0.923 -1.884 -7.672) 7.953 7.104 ( 3.667 -0.708 -5.713) 6.826 7.245 ( -3.327 -0.170 -8.550) 9.176 7.314 ( 1.232 -3.281 4.053) 5.358 7.379 ( -4.240 -0.551 3.107) 5.285 7.421 ( -0.069 -0.251 -3.346) 3.356 7.720 ( 4.130 3.819 1.754) 5.892 7.896 ( 0.750 -3.462 1.632) 3.900 7.927 ( 4.677 3.200 -0.449) 5.685 8.015 ( -2.132 -4.112 -4.101) 6.186 8.157 ( 1.496 1.539 -4.690) 5.158 8.283 ( -2.568 0.100 2.980) 3.935 8.342 ( -0.870 3.863 -4.293) 5.840 8.411 ( -0.667 4.647 5.897) 7.537 8.515 ( -3.949 -1.759 8.463) 9.503 8.644 ( 2.128 3.852 -0.774) 4.468 8.733 ( -5.769 2.819 2.509) 6.894 8.887 ( 4.956 -1.516 4.441) 6.825 9.007 ( 2.856 -3.465 3.928) 5.966 9.099 ( -2.099 -6.261 11.037) 12.862 9.321 ( 0.284 5.956 7.752) 9.780 9.343 ( 0.644 4.084 14.494) 15.072 9.615 ( 6.766 1.868 9.181) 11.557 9.843 ( -3.593 -9.441 -4.870) 11.215 10.167 ( -4.230 2.665 -1.738) 5.293 10.453 ( -0.846 -5.307 -5.794) 7.902 10.942 ( 0.389 1.902 2.211) 2.942 10.976 ( 1.027 -0.485 1.958) 2.264 11.001 ( 0.076 0.190 2.672) 2.680 11.382 ( 2.317 2.179 -7.454) 8.105 11.548 ( 1.189 5.179 -7.910) 9.529 11.605 ( 0.205 2.471 -11.457) 11.722 11.728 ( -1.906 -1.881 -0.895) 2.823 11.813 ( 1.255 -2.530 -12.537) 12.851 12.004 ( 0.003 -0.880 -9.012) 9.055 12.030 ( -1.163 -1.879 -10.503) 10.733 12.172 ( 1.603 3.834 -7.705) 8.754 12.237 ( -3.179 1.266 -9.196) 9.812 12.352 ( 1.966 -2.174 -8.082) 8.597 12.560 ( 0.286 2.359 -9.585) 9.875 14.327 ( -7.099 -1.441 21.806) 22.978 14.423 ( 0.504 -3.178 20.816) 21.063 14.448 ( -0.769 -6.205 15.518) 16.730 14.658 ( -1.210 -3.440 5.189) 6.342 14.698 ( 0.893 -5.612 7.443) 9.364 14.728 ( 0.492 -7.288 3.130) 7.947 14.971 ( -0.219 4.577 7.824) 9.067 15.457 ( 1.796 5.233 -0.786) 5.588 15.521 ( -1.684 -1.776 -3.981) 4.674 15.755 ( -0.704 1.685 -6.191) 6.455 16.430 ( 0.193 1.725 40.945) 40.982 16.489 ( 1.065 0.287 41.489) 41.503 17.537 ( -7.911 -10.710 99.632) 100.517 19.023 ( -0.729 4.205 -0.306) 4.279 19.068 ( 1.360 1.601 -1.262) 2.451 19.243 ( 2.841 0.964 1.917) 3.560 19.629 ( 1.394 3.126 -2.525) 4.253 21.044 ( 1.282 -0.731 -10.687) 10.788 21.099 ( -1.930 -3.241 -15.411) 15.866 23.476 ( 4.269 19.248 7.027) 20.931 24.368 ( -2.761 -16.849 6.258) 18.185 24.561 ( -1.264 -3.659 -22.321) 22.654 25.126 ( 1.695 6.759 -6.392) 9.456 25.422 ( -1.406 -5.294 -1.524) 5.686 27.024 ( -0.181 1.285 0.590) 1.426 27.093 ( 0.036 -1.745 -0.508) 1.818 27.203 ( 2.891 3.344 4.162) 6.072 27.358 ( -2.132 -3.240 4.101) 5.644 28.948 ( 3.312 11.054 -17.555) 21.008 29.287 ( -3.460 -2.985 -8.228) 9.412 29.395 ( 1.539 0.290 3.602) 3.928 30.141 ( -1.068 1.089 -1.464) 2.114 30.215 ( 0.105 -1.746 3.316) 3.749 30.333 ( 1.629 2.925 2.065) 3.934 30.408 ( 1.592 -0.675 -3.289) 3.715 30.746 ( -0.502 -1.924 -16.112) 16.234 35.112 ( 2.119 2.687 6.001) 6.908 35.278 ( -4.047 -5.498 12.514) 14.254 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.458 ( -3.701 -6.411 0.641) 7.430 1.458 ( 3.701 6.411 0.641) 7.430 1.670 ( -5.162 -8.941 3.039) 10.762 1.670 ( 5.161 8.940 3.039) 10.761 1.671 ( 0.000 0.001 23.586) 23.586 1.747 ( 0.000 0.000 19.046) 19.046 2.064 ( -0.079 -0.137 18.326) 18.327 2.064 ( 0.079 0.137 18.326) 18.327 2.357 ( -0.865 -1.499 21.653) 21.722 2.357 ( 0.865 1.499 21.653) 21.722 2.436 ( 0.000 0.000 2.860) 2.860 2.534 ( -0.000 -0.000 -6.338) 6.338 2.704 ( -0.453 -0.784 12.054) 12.088 2.704 ( 0.453 0.784 12.054) 12.088 2.890 ( -0.000 -0.000 17.351) 17.351 2.967 ( -3.661 -6.341 12.218) 14.244 2.967 ( 3.661 6.341 12.218) 14.244 3.043 ( 0.000 0.000 -3.825) 3.825 3.391 ( -4.296 -7.440 5.888) 10.416 3.391 ( 4.296 7.440 5.888) 10.415 3.414 ( -0.000 -0.000 13.656) 13.656 3.869 ( -0.000 -0.000 2.465) 2.465 4.261 ( -2.332 -4.039 -11.850) 12.735 4.261 ( 2.332 4.039 -11.850) 12.735 4.609 ( -0.294 -0.509 2.027) 2.110 4.609 ( 0.294 0.509 2.027) 2.110 4.843 ( -2.224 -3.852 1.477) 4.687 4.843 ( 2.224 3.852 1.477) 4.687 5.029 ( -0.000 -0.000 -0.207) 0.207 5.201 ( -2.412 -4.178 7.365) 8.804 5.201 ( 2.412 4.178 7.365) 8.804 5.529 ( -0.000 -0.000 -7.615) 7.615 5.886 ( -4.658 -8.068 1.719) 9.473 5.886 ( 4.658 8.068 1.719) 9.473 6.007 ( -0.000 -0.000 10.298) 10.298 6.046 ( -4.447 -7.703 0.530) 8.910 6.046 ( 4.447 7.703 0.530) 8.910 6.393 ( -0.000 -0.000 0.773) 0.773 6.642 ( -2.602 -4.507 -7.216) 8.897 6.642 ( 2.602 4.507 -7.216) 8.897 7.082 ( -0.000 -0.000 -6.286) 6.286 7.217 ( -0.000 -0.000 30.340) 30.340 7.318 ( -1.450 -2.511 -15.169) 15.443 7.318 ( 1.450 2.511 -15.169) 15.443 7.449 ( -0.000 -0.000 4.555) 4.555 7.795 ( -2.054 -3.558 -3.753) 5.565 7.795 ( 2.054 3.558 -3.753) 5.565 7.984 ( -0.249 -0.432 -1.514) 1.594 7.984 ( 0.249 0.432 -1.514) 1.594 8.144 ( -0.000 -0.000 -11.650) 11.650 8.377 ( -2.653 -4.595 10.499) 11.763 8.377 ( 2.653 4.595 10.499) 11.763 8.436 ( -0.000 -0.000 1.806) 1.806 8.437 ( -0.000 -0.000 -16.231) 16.231 8.791 ( -2.620 -4.538 11.277) 12.436 8.791 ( 2.620 4.538 11.277) 12.436 8.835 ( -0.000 -0.000 -3.296) 3.296 8.969 ( -1.835 -3.178 7.612) 8.450 8.969 ( 1.835 3.178 7.612) 8.450 9.403 ( -0.000 -0.000 3.586) 3.586 9.408 ( -0.000 -0.000 23.722) 23.722 9.660 ( -2.787 -4.827 -0.189) 5.577 9.660 ( 2.787 4.827 -0.189) 5.577 10.301 ( -4.056 -7.026 -3.988) 9.040 10.301 ( 4.056 7.026 -3.988) 9.040 10.959 ( -0.000 -0.000 2.272) 2.272 10.988 ( -0.775 -1.343 2.628) 3.051 10.988 ( 0.775 1.343 2.628) 3.051 11.411 ( -0.000 -0.000 -6.926) 6.926 11.635 ( -0.782 -1.354 -11.731) 11.835 11.635 ( 0.782 1.354 -11.731) 11.835 11.698 ( -0.000 -0.000 -3.232) 3.232 11.764 ( -0.000 -0.000 -1.150) 1.150 12.001 ( -0.340 -0.590 -11.355) 11.376 12.001 ( 0.340 0.590 -11.355) 11.376 12.237 ( -0.879 -1.522 -9.505) 9.666 12.237 ( 0.879 1.522 -9.505) 9.666 12.325 ( -0.000 -0.000 -7.853) 7.853 12.587 ( -0.000 -0.000 -9.144) 9.144 14.346 ( -0.899 -1.557 27.477) 27.536 14.346 ( 0.899 1.557 27.477) 27.536 14.377 ( -0.000 -0.000 1.900) 1.900 14.613 ( -0.000 -0.000 -0.805) 0.805 14.632 ( -0.085 -0.148 9.308) 9.310 14.632 ( 0.085 0.148 9.308) 9.310 15.024 ( -0.000 -0.000 7.562) 7.562 15.512 ( -0.106 -0.183 -3.009) 3.017 15.512 ( 0.106 0.183 -3.009) 3.017 15.779 ( -0.000 -0.000 -6.032) 6.032 16.471 ( -0.879 -1.523 41.441) 41.478 16.471 ( 0.879 1.523 41.441) 41.478 17.425 ( -0.000 -0.000 92.856) 92.856 19.086 ( -0.100 -0.173 -1.010) 1.030 19.086 ( 0.100 0.173 -1.010) 1.030 19.243 ( -0.000 -0.000 2.567) 2.567 19.667 ( -0.000 -0.000 -2.622) 2.622 21.046 ( -0.652 -1.129 -12.655) 12.722 21.046 ( 0.652 1.129 -12.655) 12.722 23.935 ( -11.181 -19.366 6.754) 23.360 23.935 ( 11.181 19.366 6.754) 23.360 24.517 ( -0.000 -0.000 -23.775) 23.775 25.283 ( -3.695 -6.401 -3.833) 8.326 25.283 ( 3.695 6.401 -3.833) 8.326 27.041 ( -0.000 -0.000 0.315) 0.315 27.071 ( -0.000 -0.000 -0.135) 0.135 27.280 ( -1.911 -3.310 4.557) 5.948 27.280 ( 1.911 3.310 4.557) 5.948 29.166 ( -4.224 -7.316 -13.360) 15.807 29.166 ( 4.224 7.316 -13.360) 15.807 29.402 ( -0.000 -0.000 4.564) 4.564 30.172 ( -0.969 -1.678 1.563) 2.490 30.172 ( 0.969 1.678 1.563) 2.490 30.384 ( -0.833 -1.443 -0.737) 1.822 30.384 ( 0.833 1.443 -0.737) 1.822 30.717 ( -0.000 -0.000 -14.390) 14.390 35.180 ( -1.883 -3.261 8.489) 9.287 35.180 ( 1.883 3.261 8.489) 9.287 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.083 ( -0.000 0.000 15.253) 15.253 1.083 ( 0.000 0.000 15.253) 15.253 2.066 ( 0.000 0.000 -6.189) 6.189 2.066 ( 0.000 0.000 -6.189) 6.189 2.130 ( 0.000 -0.000 20.864) 20.864 2.177 ( 0.000 -0.000 -4.491) 4.491 2.309 ( 0.000 0.000 5.313) 5.313 2.309 ( -0.000 0.000 5.313) 5.313 2.391 ( 0.000 -0.000 10.696) 10.696 2.511 ( -0.000 0.000 0.071) 0.071 2.511 ( 0.000 0.000 0.071) 0.071 2.727 ( 0.000 0.000 3.249) 3.249 2.727 ( 0.000 0.000 3.249) 3.249 3.326 ( 0.000 0.000 22.005) 22.005 3.326 ( 0.000 -0.000 22.005) 22.005 3.505 ( 0.000 -0.000 -0.218) 0.218 3.569 ( 0.000 0.000 12.574) 12.574 3.698 ( 0.000 -0.000 -2.451) 2.451 3.756 ( -0.000 0.000 21.748) 21.748 3.756 ( -0.000 0.000 21.748) 21.748 3.855 ( 0.000 -0.000 17.424) 17.424 3.855 ( 0.000 0.000 17.424) 17.424 4.064 ( 0.000 0.000 -3.728) 3.728 4.260 ( 0.000 -0.000 -32.381) 32.381 4.331 ( 0.000 -0.000 -7.230) 7.230 4.331 ( -0.000 0.000 -7.230) 7.230 4.430 ( 0.000 -0.000 2.780) 2.780 4.430 ( 0.000 -0.000 2.780) 2.780 4.838 ( 0.000 -0.000 8.605) 8.605 4.898 ( 0.000 0.000 2.762) 2.762 5.334 ( 0.000 0.000 3.360) 3.360 5.334 ( -0.000 0.000 3.360) 3.360 5.568 ( 0.000 0.000 2.971) 2.971 6.223 ( 0.000 0.000 2.812) 2.812 6.275 ( 0.000 -0.000 -4.936) 4.936 6.275 ( 0.000 -0.000 -4.936) 4.936 6.474 ( 0.000 -0.000 0.635) 0.635 6.599 ( -0.000 0.000 -19.853) 19.853 6.599 ( -0.000 -0.000 -19.853) 19.853 6.794 ( -0.000 0.000 -6.921) 6.921 6.873 ( 0.000 0.000 1.567) 1.567 7.019 ( -0.000 0.000 1.386) 1.386 7.019 ( -0.000 0.000 1.386) 1.386 7.246 ( 0.000 0.000 -11.291) 11.291 7.246 ( -0.000 0.000 -11.291) 11.291 7.382 ( 0.000 0.000 1.068) 1.068 8.060 ( 0.000 0.000 -1.016) 1.016 8.060 ( 0.000 0.000 -1.016) 1.016 8.213 ( 0.000 0.000 0.855) 0.855 8.213 ( 0.000 -0.000 0.855) 0.855 8.268 ( 0.000 0.000 15.985) 15.985 8.487 ( 0.000 0.000 -3.840) 3.840 8.487 ( 0.000 0.000 -3.840) 3.840 8.735 ( 0.000 -0.000 20.356) 20.356 8.740 ( 0.000 -0.000 4.357) 4.357 8.740 ( 0.000 0.000 4.357) 4.357 8.864 ( 0.000 0.000 8.726) 8.726 8.864 ( 0.000 0.000 8.726) 8.726 9.236 ( 0.000 -0.000 -25.508) 25.508 9.436 ( 0.000 0.000 -2.812) 2.812 9.436 ( -0.000 0.000 -2.812) 2.812 9.768 ( 0.000 0.000 19.594) 19.594 9.768 ( 0.000 0.000 19.594) 19.594 10.448 ( 0.000 0.000 2.548) 2.548 10.448 ( 0.000 0.000 2.548) 2.548 10.840 ( 0.000 -0.000 -16.064) 16.064 10.992 ( -0.000 0.000 4.703) 4.703 10.992 ( -0.000 0.000 4.703) 4.703 11.046 ( 0.000 0.000 4.794) 4.794 11.347 ( 0.000 0.000 5.210) 5.210 11.347 ( 0.000 0.000 5.210) 5.210 11.459 ( 0.000 0.000 -7.200) 7.200 11.893 ( 0.000 0.000 -12.707) 12.707 11.893 ( 0.000 0.000 -12.707) 12.707 11.983 ( 0.000 0.000 -0.249) 0.249 12.067 ( 0.000 0.000 -9.350) 9.350 12.067 ( 0.000 0.000 -9.350) 9.350 12.138 ( 0.000 -0.000 -2.399) 2.399 12.269 ( -0.000 0.000 -4.183) 4.183 14.718 ( 0.000 -0.000 4.143) 4.143 14.718 ( 0.000 0.000 4.143) 4.143 14.842 ( 0.000 -0.000 15.318) 15.318 14.893 ( 0.000 0.000 -3.280) 3.280 14.893 ( 0.000 -0.000 -3.280) 3.280 15.168 ( -0.000 0.000 9.803) 9.803 15.168 ( 0.000 0.000 9.803) 9.803 15.708 ( -0.000 0.000 -7.825) 7.825 15.708 ( -0.000 0.000 -7.825) 7.825 15.860 ( 0.000 -0.000 25.950) 25.950 17.331 ( 0.000 0.000 40.049) 40.049 17.331 ( 0.000 0.000 40.049) 40.049 18.829 ( -0.000 0.000 -3.542) 3.542 18.829 ( 0.000 0.000 -3.542) 3.542 18.985 ( 0.000 0.000 4.563) 4.563 19.286 ( 0.000 0.000 -5.000) 5.000 20.749 ( 0.000 0.000 -20.501) 20.501 20.884 ( 0.000 0.000 -7.997) 7.997 23.036 ( 0.000 0.000 23.279) 23.279 23.036 ( 0.000 0.000 23.279) 23.279 24.513 ( 0.000 0.000 25.273) 25.273 24.532 ( 0.000 0.000 -19.773) 19.773 24.532 ( 0.000 0.000 -19.773) 19.773 25.454 ( 0.000 -0.000 -9.165) 9.165 27.012 ( 0.000 0.000 1.617) 1.617 27.012 ( -0.000 0.000 1.617) 1.617 27.132 ( -0.000 0.000 -1.852) 1.852 27.132 ( -0.000 0.000 -1.852) 1.852 27.553 ( 0.000 0.000 2.151) 2.151 29.280 ( 0.000 0.000 -1.517) 1.517 29.429 ( 0.000 0.000 -1.433) 1.433 30.027 ( 0.000 0.000 -0.330) 0.330 30.219 ( -0.000 0.000 -1.898) 1.898 30.219 ( 0.000 0.000 -1.898) 1.898 30.363 ( 0.000 0.000 0.355) 0.355 30.363 ( -0.000 0.000 0.355) 0.355 35.045 ( 0.000 0.000 2.017) 2.017 36.279 ( -0.000 -0.000 0.431) 0.431 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.174 ( 6.489 3.746 14.310) 16.153 1.302 ( 12.392 7.154 11.908) 18.615 1.792 ( -10.325 -5.961 0.577) 11.936 2.023 ( -3.266 -1.886 -6.044) 7.124 2.186 ( 0.493 0.285 -4.164) 4.203 2.232 ( -1.352 -0.780 -1.499) 2.164 2.297 ( 0.118 0.068 8.949) 8.950 2.307 ( -0.257 -0.148 5.215) 5.224 2.395 ( 0.107 0.062 6.032) 6.033 2.537 ( 1.515 0.874 0.516) 1.823 2.618 ( -5.654 -3.265 6.473) 9.194 2.702 ( -1.876 -1.083 3.288) 3.937 2.754 ( 11.180 6.455 9.912) 16.277 3.099 ( -12.554 -7.248 14.579) 20.559 3.279 ( -10.047 -5.800 4.916) 12.599 3.356 ( -0.155 -0.090 17.692) 17.693 3.521 ( -8.657 -4.998 -0.235) 9.999 3.564 ( -0.833 -0.481 12.770) 12.806 3.745 ( -0.463 -0.267 15.139) 15.149 3.786 ( 1.120 0.647 4.739) 4.912 3.839 ( 0.163 0.094 29.856) 29.857 3.865 ( 0.918 0.530 26.431) 26.452 4.076 ( -1.109 -0.640 1.955) 2.337 4.247 ( 0.627 0.362 -19.039) 19.053 4.362 ( 1.604 0.926 -11.636) 11.782 4.460 ( 2.436 1.406 1.902) 3.395 4.570 ( 6.155 3.554 3.375) 7.868 4.647 ( 19.119 11.038 -5.360) 22.718 4.868 ( 2.346 1.354 4.760) 5.476 5.054 ( 11.005 6.353 2.853) 13.023 5.348 ( 0.536 0.309 4.303) 4.347 5.369 ( 3.571 2.061 2.784) 4.975 5.537 ( -1.669 -0.964 3.090) 3.642 6.034 ( -15.300 -8.833 7.179) 19.070 6.107 ( -7.420 -4.284 2.218) 8.850 6.285 ( 0.440 0.254 -5.388) 5.412 6.370 ( -1.249 -0.721 -10.300) 10.400 6.552 ( -1.706 -0.985 -10.880) 11.057 6.655 ( -3.402 -1.964 -9.552) 10.328 6.751 ( -6.521 -3.765 -3.039) 8.120 6.903 ( 6.116 3.531 -11.725) 13.688 7.020 ( -6.207 -3.584 -0.251) 7.172 7.049 ( -2.677 -1.545 -3.251) 4.486 7.257 ( 6.251 3.609 -6.692) 9.843 7.282 ( 5.866 3.387 -7.306) 9.963 7.464 ( 6.718 3.878 -7.456) 10.759 7.903 ( -9.952 -5.746 -3.025) 11.883 8.002 ( -3.383 -1.953 1.246) 4.100 8.169 ( -3.463 -1.999 1.353) 4.221 8.237 ( 0.354 0.204 4.447) 4.466 8.347 ( -1.464 -0.845 0.792) 1.867 8.463 ( 1.514 0.874 7.095) 7.307 8.531 ( 1.111 0.641 3.504) 3.732 8.612 ( -0.075 -0.043 2.958) 2.959 8.663 ( -1.958 -1.131 3.708) 4.343 8.775 ( -0.865 -0.499 0.599) 1.165 8.883 ( 1.880 1.085 7.398) 7.710 9.063 ( 6.715 3.877 15.464) 17.299 9.333 ( 5.018 2.897 -15.060) 16.136 9.413 ( -1.617 -0.934 -2.423) 3.059 9.451 ( 2.785 1.608 2.754) 4.234 9.779 ( 0.508 0.294 13.518) 13.531 9.814 ( 3.997 2.308 16.676) 17.303 10.378 ( -4.653 -2.686 2.054) 5.752 10.419 ( -2.221 -1.282 -1.446) 2.945 10.916 ( 4.101 2.368 -10.112) 11.165 10.992 ( 0.465 0.268 4.035) 4.071 11.009 ( 2.535 1.463 2.132) 3.621 11.068 ( 1.081 0.624 4.430) 4.603 11.321 ( -1.230 -0.710 1.413) 2.003 11.338 ( -0.212 -0.122 2.889) 2.899 11.483 ( 1.552 0.896 -5.510) 5.794 11.835 ( -3.609 -2.083 -8.573) 9.532 11.868 ( -1.912 -1.104 -13.362) 13.543 11.970 ( -1.851 -1.069 -6.963) 7.284 12.046 ( -1.192 -0.688 -3.438) 3.704 12.073 ( 0.640 0.370 -6.109) 6.153 12.191 ( 2.805 1.619 -6.749) 7.486 12.254 ( -0.833 -0.481 -5.738) 5.818 14.701 ( -1.455 -0.840 4.150) 4.477 14.761 ( 2.028 1.171 4.381) 4.968 14.853 ( -0.109 -0.063 5.819) 5.821 14.884 ( -0.177 -0.102 6.607) 6.610 14.928 ( 2.018 1.165 -2.177) 3.189 15.067 ( -6.596 -3.808 10.290) 12.802 15.136 ( -2.239 -1.293 10.241) 10.562 15.596 ( -7.224 -4.171 -7.352) 11.119 15.633 ( -5.093 -2.940 -5.428) 8.003 15.818 ( -3.256 -1.880 22.393) 22.706 17.337 ( 0.453 0.261 39.608) 39.612 17.347 ( 1.144 0.660 38.502) 38.525 18.868 ( 2.696 1.556 -2.546) 4.022 18.879 ( 3.708 2.141 -3.014) 5.236 19.070 ( 6.270 3.620 3.724) 8.142 19.356 ( 5.137 2.966 -4.350) 7.356 20.739 ( -1.123 -0.648 -17.190) 17.239 20.868 ( -1.379 -0.796 -8.127) 8.282 21.731 ( -68.428 -39.507 70.383) 105.816 23.169 ( 10.092 5.827 21.907) 24.814 24.326 ( -14.013 -8.090 -28.150) 32.469 24.599 ( 5.060 2.921 -18.906) 19.788 24.864 ( 6.763 3.905 12.489) 14.730 25.471 ( 0.073 0.042 -7.107) 7.107 27.017 ( 0.380 0.220 1.466) 1.531 27.107 ( 4.609 2.661 4.047) 6.686 27.121 ( -0.287 -0.166 -1.268) 1.310 27.537 ( -1.176 -0.679 2.475) 2.823 27.609 ( 31.142 17.980 -16.618) 39.613 29.362 ( -2.615 -1.510 -1.465) 3.356 29.382 ( 4.176 2.411 0.219) 4.827 29.898 ( -3.666 -2.117 -5.417) 6.875 30.251 ( 2.300 1.328 -1.063) 2.860 30.332 ( 0.223 0.129 1.383) 1.407 30.349 ( -0.878 -0.507 0.100) 1.019 30.400 ( 5.450 3.146 -4.367) 7.660 35.075 ( 2.425 1.400 2.493) 3.749 36.075 ( -14.175 -8.184 5.838) 17.378 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.282 ( -3.968 -2.291 8.947) 10.052 1.418 ( 2.371 1.369 7.456) 7.943 1.709 ( 1.199 0.692 -0.404) 1.442 1.928 ( -3.796 -2.192 -5.122) 6.742 2.146 ( -5.405 -3.121 2.866) 6.868 2.167 ( -3.824 -2.208 1.709) 4.735 2.250 ( -2.833 -1.636 2.072) 3.872 2.294 ( -0.710 -0.410 5.319) 5.382 2.388 ( -1.197 -0.691 3.295) 3.573 2.438 ( -0.819 -0.473 1.579) 1.841 2.563 ( 0.259 0.150 1.185) 1.222 2.647 ( -1.954 -1.128 2.390) 3.287 2.758 ( -7.447 -4.299 7.545) 11.439 3.059 ( 0.068 0.039 4.875) 4.876 3.226 ( 7.777 4.490 8.048) 12.059 3.364 ( -0.952 -0.550 3.935) 4.086 3.392 ( 0.856 0.494 18.409) 18.435 3.533 ( -1.627 -0.939 14.881) 14.999 3.729 ( -0.897 -0.518 12.283) 12.326 3.814 ( 1.159 0.669 5.945) 6.094 3.843 ( 0.173 0.100 33.643) 33.644 3.900 ( 1.268 0.732 29.868) 29.904 4.014 ( -2.753 -1.589 2.851) 4.270 4.288 ( 1.763 1.018 -8.329) 8.574 4.403 ( 2.176 1.256 -9.390) 9.720 4.533 ( 3.436 1.984 1.266) 4.165 4.682 ( 3.240 1.870 4.731) 6.031 4.924 ( 2.506 1.447 -3.304) 4.392 5.052 ( 6.968 4.023 1.537) 8.191 5.216 ( 2.121 1.224 4.695) 5.296 5.350 ( 1.309 0.756 5.477) 5.682 5.538 ( 6.005 3.467 7.084) 9.913 5.578 ( 7.588 4.381 -2.706) 9.170 5.734 ( -7.465 -4.310 9.028) 12.482 5.993 ( 0.135 0.078 0.586) 0.606 6.276 ( -1.678 -0.969 -5.477) 5.810 6.319 ( -8.350 -4.821 -5.559) 11.130 6.409 ( -4.874 -2.814 -4.816) 7.407 6.551 ( -1.943 -1.122 -0.244) 2.256 6.610 ( -5.510 -3.181 -5.773) 8.592 6.889 ( -0.972 -0.561 -20.460) 20.491 7.023 ( -0.645 -0.373 -2.700) 2.801 7.027 ( 1.097 0.634 -8.959) 9.049 7.319 ( 2.499 1.443 -2.008) 3.516 7.444 ( 3.128 1.806 -9.930) 10.566 7.643 ( 6.668 3.850 0.068) 7.700 7.742 ( -2.105 -1.215 -13.821) 14.033 7.920 ( -2.826 -1.632 -3.931) 5.109 8.059 ( -5.130 -2.962 -0.310) 5.932 8.173 ( -4.825 -2.786 -2.727) 6.203 8.260 ( -2.357 -1.361 0.016) 2.721 8.468 ( -4.464 -2.577 6.358) 8.185 8.517 ( 1.470 0.849 6.246) 6.473 8.642 ( 0.829 0.479 6.148) 6.222 8.694 ( 2.220 1.282 6.163) 6.675 8.816 ( 4.335 2.503 8.795) 10.119 8.942 ( 2.750 1.588 1.882) 3.692 9.101 ( -0.927 -0.535 5.294) 5.401 9.358 ( -2.647 -1.529 0.096) 3.059 9.420 ( 1.905 1.100 -3.462) 4.102 9.518 ( -0.609 -0.352 11.679) 11.700 9.850 ( 6.829 3.943 12.166) 14.498 9.937 ( 4.842 2.795 13.854) 14.940 10.252 ( -5.515 -3.184 5.135) 8.181 10.349 ( -3.086 -1.782 -7.936) 8.700 10.969 ( 0.752 0.434 1.538) 1.766 11.022 ( 1.241 0.717 1.622) 2.164 11.082 ( 0.117 0.068 4.462) 4.464 11.118 ( 4.670 2.696 -5.344) 7.592 11.325 ( 1.583 0.914 -4.954) 5.280 11.362 ( 1.987 1.147 -4.299) 4.873 11.529 ( 2.165 1.250 -6.117) 6.608 11.742 ( -3.581 -2.067 -6.099) 7.369 11.819 ( -1.568 -0.905 -11.883) 12.020 11.907 ( -2.951 -1.704 -5.853) 6.773 12.022 ( -0.477 -0.275 -4.173) 4.210 12.073 ( -0.795 -0.459 -4.163) 4.263 12.212 ( -0.384 -0.222 -6.860) 6.874 12.277 ( 1.950 1.126 -10.032) 10.282 14.600 ( -7.264 -4.194 5.614) 10.093 14.748 ( -1.236 -0.713 5.423) 5.607 14.779 ( -5.913 -3.414 -1.475) 6.985 14.882 ( 0.025 0.014 9.044) 9.044 14.966 ( -2.060 -1.189 8.831) 9.146 14.982 ( 2.669 1.541 6.657) 7.336 15.100 ( 0.083 0.048 11.110) 11.111 15.447 ( -4.700 -2.714 -5.072) 7.429 15.549 ( -0.062 -0.036 -1.980) 1.981 15.720 ( -4.187 -2.417 14.247) 15.045 17.351 ( 0.588 0.339 38.662) 38.668 17.379 ( 1.266 0.731 35.321) 35.351 18.940 ( 2.790 1.611 -0.525) 3.264 18.978 ( 3.572 2.062 -2.155) 4.654 19.235 ( 5.903 3.408 2.313) 7.198 19.493 ( 5.062 2.923 -2.927) 6.537 20.308 ( -35.772 -20.653 93.401) 102.127 20.770 ( -1.945 -1.123 -12.478) 12.678 20.851 ( -2.198 -1.269 -5.797) 6.328 23.467 ( 12.241 7.067 19.186) 23.830 23.987 ( -11.304 -6.527 -40.312) 42.372 24.749 ( 6.023 3.478 -16.227) 17.655 24.817 ( -6.469 -3.735 13.265) 15.224 25.424 ( -3.386 -1.955 -6.860) 7.896 27.027 ( 0.338 0.195 1.190) 1.252 27.099 ( -0.748 -0.432 -1.181) 1.463 27.240 ( 4.957 2.862 5.205) 7.737 27.496 ( -2.070 -1.195 3.574) 4.300 28.277 ( 20.498 11.834 -17.130) 29.218 29.211 ( -7.096 -4.097 -5.568) 9.906 29.494 ( 2.469 1.425 7.348) 7.881 29.955 ( 6.881 3.973 -10.737) 13.358 30.289 ( -2.512 -1.450 -3.527) 4.566 30.300 ( 0.573 0.331 1.606) 1.737 30.348 ( 1.645 0.950 -0.829) 2.072 30.478 ( -0.022 -0.013 -5.356) 5.357 35.163 ( 4.682 2.703 3.874) 6.651 35.712 ( -13.417 -7.746 9.452) 18.148 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.154 ( 0.000 0.000 2.028) 2.028 1.513 ( 0.000 0.000 8.242) 8.242 1.658 ( 0.000 0.000 3.252) 3.252 1.868 ( 0.000 0.000 -3.287) 3.287 2.068 ( 0.000 0.000 8.844) 8.844 2.116 ( 0.000 0.000 0.524) 0.524 2.246 ( 0.000 0.000 0.058) 0.058 2.272 ( -0.000 -0.000 2.126) 2.126 2.393 ( 0.000 0.000 3.518) 3.518 2.423 ( -0.000 -0.000 0.925) 0.925 2.564 ( 0.000 0.000 1.325) 1.325 2.627 ( 0.000 0.000 0.494) 0.494 2.653 ( 0.000 0.000 6.545) 6.545 3.041 ( 0.000 0.000 -0.730) 0.730 3.314 ( 0.000 0.000 -1.112) 1.112 3.392 ( 0.000 0.000 13.608) 13.608 3.441 ( 0.000 0.000 13.585) 13.585 3.497 ( -0.000 -0.000 16.478) 16.478 3.725 ( 0.000 0.000 19.737) 19.737 3.801 ( 0.000 0.000 3.752) 3.752 3.863 ( 0.000 0.000 32.835) 32.835 3.904 ( 0.000 0.000 37.614) 37.614 3.992 ( 0.000 0.000 3.347) 3.347 4.311 ( 0.000 0.000 -4.953) 4.953 4.449 ( 0.000 0.000 -8.250) 8.250 4.615 ( 0.000 0.000 -0.047) 0.047 4.713 ( 0.000 0.000 4.334) 4.334 4.941 ( 0.000 0.000 -11.403) 11.403 5.030 ( 0.000 0.000 6.237) 6.237 5.255 ( 0.000 0.000 7.225) 7.225 5.393 ( 0.000 0.000 10.054) 10.054 5.593 ( 0.000 0.000 7.716) 7.716 5.676 ( 0.000 0.000 -1.170) 1.170 5.753 ( 0.000 0.000 0.668) 0.668 6.025 ( 0.000 0.000 -2.045) 2.045 6.186 ( -0.000 -0.000 -2.769) 2.769 6.188 ( 0.000 0.000 0.931) 0.931 6.425 ( 0.000 0.000 -2.255) 2.255 6.437 ( 0.000 0.000 -8.683) 8.683 6.561 ( 0.000 0.000 -0.410) 0.410 6.899 ( 0.000 0.000 -25.448) 25.448 6.969 ( -0.000 -0.000 -3.317) 3.317 7.063 ( 0.000 0.000 -8.187) 8.187 7.367 ( 0.000 0.000 1.734) 1.734 7.473 ( 0.000 0.000 -7.726) 7.726 7.721 ( 0.000 0.000 -14.719) 14.719 7.757 ( -0.000 -0.000 -4.561) 4.561 7.865 ( 0.000 0.000 -5.874) 5.874 7.977 ( 0.000 0.000 -0.980) 0.980 8.083 ( 0.000 0.000 -10.000) 10.000 8.295 ( -0.000 -0.000 -0.786) 0.786 8.351 ( 0.000 0.000 9.545) 9.545 8.539 ( 0.000 0.000 -1.736) 1.736 8.636 ( 0.000 0.000 19.124) 19.124 8.738 ( 0.000 0.000 4.338) 4.338 8.885 ( 0.000 0.000 15.159) 15.159 8.994 ( 0.000 0.000 -1.099) 1.099 9.098 ( 0.000 0.000 2.180) 2.180 9.297 ( 0.000 0.000 2.557) 2.557 9.437 ( 0.000 0.000 -4.917) 4.917 9.492 ( 0.000 0.000 12.603) 12.603 10.004 ( 0.000 0.000 15.327) 15.327 10.005 ( 0.000 0.000 15.234) 15.234 10.134 ( 0.000 0.000 7.227) 7.227 10.302 ( 0.000 0.000 -10.243) 10.243 10.975 ( 0.000 0.000 1.393) 1.393 11.037 ( 0.000 0.000 0.614) 0.614 11.083 ( 0.000 0.000 4.749) 4.749 11.182 ( 0.000 0.000 -5.702) 5.702 11.357 ( 0.000 0.000 -7.961) 7.961 11.393 ( 0.000 0.000 -6.623) 6.623 11.566 ( 0.000 0.000 -9.230) 9.230 11.691 ( 0.000 0.000 -4.067) 4.067 11.804 ( 0.000 0.000 -8.348) 8.348 11.855 ( 0.000 0.000 -5.778) 5.778 12.022 ( 0.000 0.000 -6.259) 6.259 12.055 ( 0.000 0.000 -2.988) 2.988 12.208 ( 0.000 0.000 -8.206) 8.206 12.303 ( 0.000 0.000 -10.300) 10.300 14.481 ( 0.000 0.000 6.743) 6.743 14.674 ( 0.000 0.000 -0.269) 0.269 14.743 ( 0.000 0.000 5.162) 5.162 14.903 ( -0.000 -0.000 3.574) 3.574 14.914 ( 0.000 0.000 13.440) 13.440 15.022 ( 0.000 0.000 9.128) 9.128 15.113 ( 0.000 0.000 10.521) 10.521 15.382 ( 0.000 0.000 -5.311) 5.311 15.581 ( 0.000 0.000 11.955) 11.955 15.648 ( 0.000 0.000 -1.119) 1.119 17.359 ( 0.000 0.000 38.207) 38.207 17.397 ( 0.000 0.000 33.441) 33.441 18.982 ( 0.000 0.000 -0.155) 0.155 19.026 ( 0.000 0.000 -1.732) 1.732 19.314 ( 0.000 0.000 1.765) 1.765 19.564 ( 0.000 0.000 -2.559) 2.559 19.848 ( 0.000 0.000 103.761) 103.761 20.757 ( 0.000 0.000 -12.915) 12.915 20.826 ( 0.000 0.000 -8.910) 8.910 23.648 ( 0.000 0.000 17.581) 17.581 23.840 ( 0.000 0.000 -45.221) 45.221 24.698 ( 0.000 0.000 15.183) 15.183 24.845 ( 0.000 0.000 -15.682) 15.682 25.365 ( 0.000 0.000 -7.666) 7.666 27.031 ( 0.000 0.000 1.062) 1.062 27.089 ( 0.000 0.000 -1.002) 1.002 27.315 ( 0.000 0.000 4.697) 4.697 27.458 ( 0.000 0.000 4.623) 4.623 28.554 ( 0.000 0.000 -13.004) 13.004 29.091 ( 0.000 0.000 -7.780) 7.780 29.525 ( 0.000 0.000 7.602) 7.602 30.077 ( 0.000 0.000 -1.740) 1.740 30.244 ( 0.000 0.000 -15.564) 15.564 30.299 ( 0.000 0.000 2.007) 2.007 30.403 ( 0.000 0.000 2.083) 2.083 30.437 ( -0.000 -0.000 -6.472) 6.472 35.259 ( 0.000 0.000 5.148) 5.148 35.506 ( 0.000 0.000 8.831) 8.831 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.288 ( 3.700 6.409 12.230) 14.295 1.439 ( 0.428 0.741 9.413) 9.452 1.752 ( 1.814 3.142 -1.943) 4.115 1.847 ( -5.973 -10.346 -5.895) 13.322 2.185 ( -2.076 -3.596 -1.095) 4.294 2.189 ( -0.361 -0.625 -2.641) 2.737 2.290 ( -0.952 -1.649 7.544) 7.780 2.295 ( -0.897 -1.553 4.642) 4.976 2.393 ( -0.179 -0.311 0.819) 0.895 2.524 ( -3.203 -5.548 6.560) 9.169 2.532 ( -3.496 -6.055 2.714) 7.500 2.645 ( 0.758 1.313 0.322) 1.550 2.888 ( -4.755 -8.235 9.381) 13.358 2.985 ( 6.312 10.933 16.204) 20.542 3.139 ( -3.171 -5.492 -2.237) 6.724 3.376 ( 1.628 2.820 21.243) 21.491 3.386 ( -3.138 -5.436 1.002) 6.356 3.515 ( -2.175 -3.768 14.793) 15.419 3.746 ( 0.408 0.706 14.805) 14.827 3.822 ( 1.287 2.228 5.828) 6.371 3.862 ( 0.084 0.145 32.030) 32.030 3.873 ( 0.801 1.388 28.067) 28.112 4.069 ( -0.834 -1.445 3.010) 3.442 4.187 ( -1.794 -3.107 -12.650) 13.149 4.427 ( 2.482 4.299 -8.830) 10.130 4.546 ( 3.125 5.413 0.465) 6.268 4.644 ( 1.774 3.072 4.890) 6.041 4.916 ( 1.648 2.854 -0.594) 3.348 4.957 ( 7.292 12.629 -0.699) 14.600 5.213 ( 2.854 4.943 3.974) 6.955 5.364 ( -0.046 -0.079 4.779) 4.780 5.470 ( 4.843 8.388 3.424) 10.273 5.572 ( 4.572 7.919 1.265) 9.231 5.781 ( -6.933 -12.008 10.437) 17.354 5.994 ( -2.394 -4.146 1.297) 4.960 6.297 ( 0.508 0.881 -6.978) 7.052 6.338 ( -2.329 -4.034 -10.337) 11.338 6.476 ( -6.225 -10.783 0.390) 12.457 6.551 ( 0.034 0.058 -3.512) 3.512 6.654 ( -4.261 -7.380 -4.610) 9.689 6.921 ( -1.228 -2.127 -19.429) 19.583 6.949 ( 0.530 0.918 -9.233) 9.294 7.052 ( -0.898 -1.555 -2.855) 3.373 7.298 ( 2.060 3.569 -4.814) 6.337 7.417 ( 3.026 5.242 -10.304) 11.951 7.616 ( 5.094 8.823 0.065) 10.188 7.782 ( -1.672 -2.895 -10.537) 11.054 7.938 ( -2.086 -3.613 0.650) 4.223 8.067 ( -4.012 -6.948 1.371) 8.140 8.190 ( -3.383 -5.860 -0.817) 6.816 8.329 ( -3.390 -5.872 2.287) 7.155 8.402 ( 1.047 1.813 4.482) 4.947 8.581 ( 1.304 2.259 2.574) 3.665 8.622 ( 1.003 1.737 1.036) 2.258 8.696 ( 1.527 2.645 12.928) 13.284 8.794 ( -0.335 -0.580 -4.824) 4.870 8.888 ( 1.686 2.920 10.191) 10.734 9.127 ( 0.354 0.613 7.131) 7.166 9.350 ( -2.595 -4.495 -4.129) 6.632 9.417 ( 2.140 3.707 0.473) 4.306 9.556 ( 4.126 7.147 13.566) 15.879 9.793 ( -0.267 -0.462 2.089) 2.156 9.883 ( 2.861 4.955 19.661) 20.477 10.291 ( -2.805 -4.858 3.060) 6.390 10.368 ( -1.856 -3.214 -5.873) 6.947 10.959 ( 0.879 1.523 0.028) 1.759 11.036 ( 1.141 1.976 5.912) 6.337 11.074 ( 3.020 5.231 -8.107) 10.110 11.081 ( 0.219 0.379 4.050) 4.073 11.315 ( 0.385 0.666 -4.260) 4.329 11.342 ( 0.639 1.107 -1.456) 1.937 11.518 ( 1.277 2.211 -5.176) 5.771 11.776 ( -1.681 -2.911 -6.063) 6.932 11.824 ( -1.460 -2.529 -13.334) 13.650 11.930 ( -1.454 -2.518 -6.245) 6.888 12.041 ( -0.519 -0.899 -1.049) 1.476 12.059 ( -0.113 -0.195 -8.381) 8.384 12.203 ( -0.660 -1.143 -5.413) 5.572 12.281 ( 1.770 3.066 -9.506) 10.144 14.629 ( -3.295 -5.707 4.000) 7.709 14.784 ( -3.061 -5.302 -1.485) 6.299 14.797 ( -0.237 -0.411 5.803) 5.822 14.871 ( -1.950 -3.377 11.384) 12.033 14.963 ( -1.464 -2.536 13.655) 13.965 14.966 ( 0.189 0.328 0.319) 0.495 15.115 ( 0.319 0.552 10.049) 10.069 15.478 ( -2.437 -4.221 -5.803) 7.578 15.558 ( -1.541 -2.670 -2.357) 3.880 15.755 ( -2.123 -3.678 15.972) 16.527 17.348 ( 0.481 0.834 38.750) 38.762 17.371 ( 0.783 1.357 36.427) 36.461 18.933 ( 2.225 3.854 -1.882) 4.832 18.951 ( 2.493 4.318 -1.554) 5.222 19.189 ( 3.683 6.379 2.943) 7.932 19.459 ( 3.343 5.791 -3.626) 7.607 20.558 ( -21.126 -36.591 71.222) 82.812 20.814 ( -7.466 -12.931 7.786) 16.840 20.839 ( -1.125 -1.949 -8.677) 8.964 23.413 ( 9.102 15.765 20.003) 27.046 24.058 ( -8.162 -14.137 -37.601) 40.992 24.723 ( 4.654 8.060 -17.311) 19.654 24.832 ( -4.571 -7.918 13.546) 16.343 25.435 ( -2.293 -3.971 -6.873) 8.263 27.028 ( 0.377 0.653 1.133) 1.361 27.101 ( -0.684 -1.186 -1.168) 1.800 27.206 ( 3.205 5.552 5.492) 8.441 27.509 ( -1.115 -1.931 3.251) 3.942 28.140 ( 14.898 25.805 -18.826) 35.246 29.258 ( -4.153 -7.194 -5.285) 9.845 29.472 ( 2.138 3.703 6.845) 8.070 29.916 ( 3.085 5.343 -10.867) 12.496 30.286 ( 0.341 0.590 1.096) 1.291 30.320 ( -0.627 -1.087 -0.235) 1.277 30.328 ( -0.052 -0.090 -1.611) 1.615 30.474 ( 1.067 1.848 -5.467) 5.869 35.134 ( 2.369 4.103 3.433) 5.851 35.804 ( -8.528 -14.771 9.158) 19.359 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.313 ( -9.919 6.096 3.069) 12.040 1.471 ( 6.297 4.142 7.159) 10.395 1.727 ( 3.683 -7.601 -2.458) 8.796 1.779 ( -5.178 -0.578 0.407) 5.226 2.076 ( -3.736 -2.910 8.204) 9.473 2.133 ( -2.386 -1.341 2.310) 3.581 2.225 ( 0.859 -2.625 1.196) 3.010 2.255 ( -0.236 -3.767 2.953) 4.792 2.385 ( 0.633 -0.131 -1.383) 1.527 2.425 ( -2.493 1.413 2.250) 3.643 2.538 ( 4.975 -3.311 2.218) 6.374 2.642 ( -1.741 -3.179 4.724) 5.954 2.747 ( -7.078 7.132 2.985) 10.482 3.000 ( -2.409 -4.748 -0.775) 5.380 3.219 ( 12.150 -7.677 9.231) 17.081 3.360 ( -0.139 1.949 4.113) 4.553 3.413 ( 0.073 -2.568 15.728) 15.936 3.450 ( -0.245 -0.088 16.433) 16.435 3.773 ( -0.856 4.483 18.920) 19.463 3.852 ( -1.371 1.141 33.064) 33.112 3.873 ( 1.018 2.426 16.989) 17.191 3.900 ( 0.288 -0.230 24.875) 24.877 4.003 ( -2.749 -0.084 0.356) 2.773 4.161 ( 4.436 -8.126 -8.142) 12.329 4.540 ( 1.344 7.969 -3.959) 8.999 4.651 ( 0.789 7.376 0.104) 7.419 4.699 ( 1.473 0.024 4.793) 5.014 4.955 ( -1.030 0.612 -7.710) 7.803 5.016 ( -0.942 -5.100 2.079) 5.588 5.285 ( -1.048 4.183 7.382) 8.550 5.379 ( 2.758 0.679 7.488) 8.008 5.565 ( -3.438 -6.402 7.756) 10.628 5.717 ( 7.238 9.120 1.745) 11.774 5.788 ( 0.306 13.023 0.581) 13.040 5.998 ( 3.857 -0.397 -1.083) 4.026 6.151 ( -3.386 -6.715 0.725) 7.555 6.269 ( -7.220 -2.378 -3.685) 8.448 6.372 ( 3.128 -1.431 -7.222) 7.999 6.482 ( -5.035 -3.885 -4.113) 7.573 6.536 ( 0.009 -4.180 -0.608) 4.224 6.918 ( -0.194 2.572 -23.143) 23.286 6.960 ( 0.982 -1.673 -9.258) 9.459 6.995 ( 0.502 -4.430 -9.308) 10.321 7.417 ( 1.822 7.397 0.174) 7.621 7.480 ( 0.395 1.732 -8.187) 8.378 7.749 ( -0.955 2.474 -0.745) 2.754 7.772 ( 0.215 3.778 -6.060) 7.145 7.872 ( -0.644 -2.404 -5.183) 5.749 7.942 ( 0.136 -5.734 -2.123) 6.116 8.028 ( -3.402 -8.218 -5.546) 10.481 8.229 ( 0.965 -5.439 -2.044) 5.890 8.450 ( -0.570 4.637 8.109) 9.358 8.604 ( -2.330 -1.792 8.631) 9.118 8.619 ( -3.230 5.035 -0.498) 6.003 8.711 ( 0.694 0.769 6.054) 6.142 8.891 ( 9.041 -0.397 -1.217) 9.131 8.959 ( -0.262 4.757 10.487) 11.519 9.125 ( -0.922 1.374 4.615) 4.902 9.226 ( -2.083 -8.338 -0.672) 8.621 9.495 ( 1.491 4.192 7.894) 9.062 9.602 ( -7.665 7.191 7.182) 12.730 9.848 ( 9.370 -4.715 11.180) 15.330 9.969 ( 1.882 -0.913 18.096) 18.216 10.199 ( -2.971 -0.385 4.259) 5.208 10.298 ( -1.355 -2.775 -7.828) 8.415 10.992 ( 0.017 2.195 1.511) 2.664 11.050 ( 0.141 0.611 3.608) 3.662 11.079 ( -0.742 -0.367 3.942) 4.028 11.176 ( 2.080 2.470 -8.268) 8.876 11.350 ( 1.179 1.372 -8.130) 8.328 11.379 ( 1.335 0.542 -7.153) 7.296 11.562 ( 0.930 1.275 -6.529) 6.717 11.725 ( -2.288 1.040 -4.394) 5.062 11.794 ( 0.873 -0.892 -9.367) 9.449 11.862 ( -2.314 -2.846 -4.630) 5.907 12.029 ( -0.332 0.801 -5.780) 5.845 12.060 ( 0.243 -0.519 -6.218) 6.245 12.182 ( 0.113 -1.238 -6.557) 6.674 12.334 ( 0.026 2.781 -10.033) 10.411 14.491 ( -3.071 -4.896 4.408) 7.269 14.659 ( -2.490 -5.693 -1.710) 6.445 14.735 ( -1.453 -1.532 7.834) 8.113 14.822 ( 2.596 -6.280 10.336) 12.370 14.914 ( -2.077 -0.767 6.538) 6.903 14.974 ( 2.221 -2.842 11.564) 12.114 15.154 ( 0.010 3.400 8.512) 9.166 15.442 ( -2.170 3.126 -1.624) 4.138 15.558 ( 2.050 0.413 4.307) 4.788 15.676 ( -2.694 -1.575 3.391) 4.609 17.367 ( 0.091 1.118 37.629) 37.645 17.395 ( 0.512 0.476 34.482) 34.489 19.007 ( 0.612 3.910 -0.677) 4.015 19.029 ( 1.030 2.416 -1.220) 2.896 19.298 ( 2.361 1.947 2.773) 4.130 19.560 ( 1.761 2.784 -3.198) 4.591 19.869 ( -11.048 -16.857 102.915) 104.870 20.757 ( -0.270 -0.259 -12.899) 12.904 20.804 ( 0.142 -2.509 -9.529) 9.854 23.747 ( 3.271 18.232 17.345) 25.376 23.825 ( -2.945 -6.893 -44.615) 45.240 24.605 ( -2.282 -15.646 15.428) 22.091 24.895 ( 1.900 9.411 -15.013) 17.820 25.322 ( -1.333 -7.641 -8.517) 11.520 27.039 ( -0.073 0.761 0.765) 1.081 27.080 ( -0.049 -1.042 -0.646) 1.227 27.316 ( 2.273 4.004 5.502) 7.174 27.460 ( -1.411 -2.233 4.513) 5.229 28.577 ( 7.035 14.887 -14.315) 21.818 29.085 ( -4.163 -7.929 -8.484) 12.336 29.527 ( 0.839 1.657 8.277) 8.483 30.068 ( 3.824 5.684 -5.840) 9.002 30.246 ( -1.483 -2.681 -3.174) 4.411 30.305 ( -0.453 0.785 -4.692) 4.779 30.373 ( 2.776 1.303 -0.412) 3.094 30.453 ( -2.290 -2.554 -4.886) 5.970 35.243 ( 3.644 4.662 5.093) 7.807 35.526 ( -6.292 -8.779 8.760) 13.906 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.467 ( -3.197 -5.537 0.839) 6.448 1.467 ( 3.197 5.537 0.839) 6.448 1.708 ( -3.573 -6.188 0.450) 7.159 1.708 ( 3.573 6.188 0.450) 7.159 2.040 ( -0.000 -0.000 10.760) 10.760 2.101 ( -0.000 -0.000 10.734) 10.734 2.193 ( -0.947 -1.641 0.890) 2.093 2.193 ( 0.947 1.641 0.890) 2.093 2.395 ( -0.000 -0.000 -6.313) 6.313 2.492 ( -1.229 -2.130 0.345) 2.483 2.492 ( 1.229 2.130 0.345) 2.483 2.552 ( 0.000 0.000 8.034) 8.034 2.930 ( -0.000 -0.000 -6.463) 6.463 2.967 ( -5.751 -9.960 6.304) 13.116 2.967 ( 5.751 9.960 6.304) 13.116 3.361 ( -0.000 -0.000 20.219) 20.219 3.444 ( -1.266 -2.193 10.429) 10.732 3.444 ( 1.266 2.193 10.429) 10.732 3.848 ( -0.000 -0.000 24.838) 24.838 3.869 ( -0.498 -0.863 38.734) 38.747 3.869 ( 0.498 0.863 38.734) 38.747 3.936 ( -0.000 -0.000 3.216) 3.216 4.019 ( -1.862 -3.225 -9.330) 10.046 4.019 ( 1.862 3.225 -9.330) 10.046 4.664 ( -1.577 -2.731 4.677) 5.641 4.664 ( 1.577 2.731 4.677) 5.641 4.844 ( -4.638 -8.033 -1.484) 9.394 4.844 ( 4.638 8.033 -1.484) 9.394 4.975 ( -0.000 -0.000 -9.430) 9.430 5.381 ( -1.246 -2.158 9.780) 10.092 5.381 ( 1.246 2.158 9.780) 10.092 5.421 ( 0.000 0.000 2.090) 2.090 5.914 ( -3.524 -6.103 0.496) 7.065 5.914 ( 3.524 6.103 0.496) 7.065 6.060 ( -4.722 -8.179 0.816) 9.480 6.060 ( 4.722 8.179 0.816) 9.480 6.141 ( -0.000 -0.000 2.929) 2.929 6.417 ( -1.769 -3.065 -11.320) 11.860 6.417 ( 1.769 3.065 -11.320) 11.860 6.458 ( -0.000 -0.000 5.367) 5.367 6.926 ( -0.000 -0.000 -7.854) 7.854 6.957 ( -0.303 -0.524 -19.933) 19.942 6.957 ( 0.303 0.524 -19.933) 19.942 7.506 ( -0.000 -0.000 -5.047) 5.047 7.537 ( -0.000 -0.000 3.272) 3.272 7.754 ( -0.784 -1.357 2.241) 2.734 7.754 ( 0.784 1.357 2.241) 2.734 7.861 ( -0.000 -0.000 -9.533) 9.533 7.922 ( -0.334 -0.579 -3.391) 3.457 7.922 ( 0.334 0.579 -3.391) 3.457 8.136 ( -0.000 -0.000 -10.975) 10.975 8.570 ( -0.765 -1.324 8.397) 8.535 8.570 ( 0.765 1.324 8.397) 8.535 8.586 ( -0.000 -0.000 6.795) 6.795 8.804 ( -0.000 -0.000 0.580) 0.580 8.941 ( -3.347 -5.798 -4.369) 7.994 8.941 ( 3.347 5.798 -4.369) 7.994 9.132 ( -0.188 -0.326 8.525) 8.534 9.132 ( 0.188 0.326 8.525) 8.534 9.561 ( -0.000 -0.000 11.183) 11.183 9.740 ( -2.039 -3.532 8.352) 9.294 9.740 ( 2.039 3.532 8.352) 9.294 9.913 ( -0.000 -0.000 21.313) 21.313 10.237 ( -1.420 -2.460 -1.985) 3.466 10.237 ( 1.420 2.460 -1.985) 3.466 11.048 ( -1.020 -1.766 2.271) 3.053 11.048 ( 1.020 1.766 2.271) 3.053 11.052 ( -0.000 -0.000 5.202) 5.202 11.207 ( -0.000 -0.000 -11.070) 11.070 11.376 ( -0.442 -0.765 -8.862) 8.906 11.376 ( 0.442 0.765 -8.862) 8.906 11.574 ( -0.000 -0.000 -5.446) 5.446 11.782 ( -0.000 -0.000 0.984) 0.984 11.787 ( -0.431 -0.747 -7.974) 8.021 11.787 ( 0.431 0.747 -7.974) 8.021 12.046 ( -0.347 -0.601 -7.858) 7.888 12.046 ( 0.347 0.601 -7.858) 7.888 12.175 ( -0.000 -0.000 -5.134) 5.134 12.366 ( -0.000 -0.000 -10.030) 10.030 14.429 ( -0.000 -0.000 2.619) 2.619 14.588 ( -0.000 -0.000 -1.482) 1.482 14.725 ( -0.906 -1.569 9.254) 9.430 14.725 ( 0.906 1.569 9.254) 9.430 14.920 ( -0.724 -1.254 10.585) 10.683 14.920 ( 0.724 1.254 10.585) 10.683 15.193 ( -0.000 -0.000 7.507) 7.507 15.528 ( -1.759 -3.046 5.383) 6.431 15.528 ( 1.759 3.046 5.383) 6.431 15.661 ( -0.000 -0.000 -5.251) 5.251 17.391 ( -0.426 -0.738 35.703) 35.714 17.391 ( 0.426 0.738 35.703) 35.714 19.059 ( -0.106 -0.183 -1.146) 1.165 19.059 ( 0.106 0.183 -1.146) 1.165 19.315 ( -0.000 -0.000 3.829) 3.829 19.593 ( -0.000 -0.000 -3.932) 3.932 19.680 ( -0.000 -0.000 104.454) 104.454 20.763 ( -0.529 -0.916 -11.118) 11.168 20.763 ( 0.529 0.916 -11.118) 11.168 23.740 ( -0.000 -0.000 -47.553) 47.553 24.192 ( -10.831 -18.761 16.906) 27.479 24.192 ( 10.831 18.761 16.906) 27.479 25.119 ( -5.380 -9.318 -11.786) 15.959 25.119 ( 5.380 9.318 -11.786) 15.959 27.049 ( -0.000 -0.000 0.397) 0.397 27.067 ( -0.000 -0.000 -0.203) 0.203 27.398 ( -1.751 -3.032 5.456) 6.483 27.398 ( 1.751 3.032 5.456) 6.483 28.870 ( -6.067 -10.509 -11.852) 16.962 28.870 ( 6.067 10.509 -11.852) 16.962 29.549 ( -0.000 -0.000 8.912) 8.912 30.172 ( -2.058 -3.565 -0.970) 4.230 30.172 ( 2.058 3.565 -0.970) 4.230 30.343 ( -0.000 -0.000 -18.113) 18.113 30.392 ( -0.504 -0.873 0.886) 1.342 30.392 ( 0.504 0.873 0.886) 1.342 35.361 ( -3.271 -5.665 6.891) 9.501 35.361 ( 3.271 5.665 6.891) 9.501 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.258 ( -0.000 0.000 0.000) 0.000 1.258 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.122 ( -0.000 -0.000 0.000) 0.000 2.249 ( -0.000 0.000 0.000) 0.000 2.365 ( -0.000 0.000 0.000) 0.000 2.365 ( -0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.768 ( -0.000 0.000 0.000) 0.000 2.768 ( -0.000 0.000 0.000) 0.000 3.543 ( 0.000 -0.000 0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.682 ( -0.000 0.000 0.000) 0.000 3.682 ( -0.000 0.000 0.000) 0.000 3.730 ( -0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.740 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 -0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.222 ( -0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.927 ( -0.000 0.000 0.000) 0.000 4.967 ( 0.000 -0.000 0.000) 0.000 5.395 ( -0.000 0.000 0.000) 0.000 5.395 ( 0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 6.208 ( 0.000 0.000 0.000) 0.000 6.208 ( 0.000 0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.334 ( 0.000 0.000 0.000) 0.000 6.334 ( -0.000 0.000 0.000) 0.000 6.486 ( 0.000 0.000 0.000) 0.000 6.709 ( 0.000 0.000 0.000) 0.000 6.872 ( 0.000 -0.000 0.000) 0.000 7.048 ( -0.000 0.000 0.000) 0.000 7.048 ( -0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 -0.000) 0.000 7.074 ( 0.000 0.000 -0.000) 0.000 7.395 ( 0.000 0.000 0.000) 0.000 7.993 ( -0.000 0.000 0.000) 0.000 7.993 ( 0.000 0.000 0.000) 0.000 8.268 ( 0.000 0.000 0.000) 0.000 8.268 ( 0.000 0.000 0.000) 0.000 8.434 ( -0.000 0.000 0.000) 0.000 8.434 ( -0.000 0.000 0.000) 0.000 8.687 ( 0.000 0.000 0.000) 0.000 8.704 ( 0.000 0.000 -0.000) 0.000 8.714 ( -0.000 0.000 0.000) 0.000 8.714 ( 0.000 0.000 0.000) 0.000 9.000 ( 0.000 0.000 0.000) 0.000 9.193 ( 0.000 0.000 0.000) 0.000 9.193 ( 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 10.014 ( -0.000 0.000 0.000) 0.000 10.014 ( -0.000 0.000 0.000) 0.000 10.472 ( 0.000 0.000 0.000) 0.000 10.472 ( -0.000 0.000 0.000) 0.000 10.631 ( 0.000 -0.000 0.000) 0.000 11.059 ( -0.000 0.000 0.000) 0.000 11.059 ( 0.000 0.000 0.000) 0.000 11.137 ( 0.000 -0.000 0.000) 0.000 11.348 ( 0.000 0.000 0.000) 0.000 11.517 ( -0.000 0.000 -0.000) 0.000 11.517 ( 0.000 0.000 -0.000) 0.000 11.623 ( -0.000 0.000 0.000) 0.000 11.623 ( -0.000 0.000 0.000) 0.000 11.959 ( -0.000 0.000 0.000) 0.000 11.959 ( 0.000 0.000 0.000) 0.000 11.970 ( 0.000 0.000 0.000) 0.000 12.115 ( 0.000 -0.000 0.000) 0.000 12.225 ( 0.000 -0.000 0.000) 0.000 14.797 ( -0.000 0.000 0.000) 0.000 14.797 ( -0.000 0.000 0.000) 0.000 14.824 ( 0.000 0.000 -0.000) 0.000 14.824 ( -0.000 0.000 -0.000) 0.000 15.021 ( 0.000 0.000 0.000) 0.000 15.315 ( 0.000 0.000 0.000) 0.000 15.315 ( 0.000 0.000 0.000) 0.000 15.584 ( -0.000 0.000 0.000) 0.000 15.584 ( -0.000 0.000 0.000) 0.000 16.169 ( 0.000 0.000 0.000) 0.000 17.807 ( 0.000 0.000 0.000) 0.000 17.807 ( -0.000 0.000 0.000) 0.000 18.776 ( -0.000 0.000 0.000) 0.000 18.776 ( -0.000 0.000 0.000) 0.000 19.056 ( 0.000 -0.000 0.000) 0.000 19.209 ( 0.000 -0.000 0.000) 0.000 20.506 ( 0.000 0.000 0.000) 0.000 20.789 ( 0.000 -0.000 0.000) 0.000 23.441 ( -0.000 0.000 0.000) 0.000 23.441 ( -0.000 0.000 0.000) 0.000 24.181 ( 0.000 0.000 0.000) 0.000 24.181 ( -0.000 0.000 0.000) 0.000 24.878 ( 0.000 -0.000 0.000) 0.000 25.274 ( 0.000 0.000 0.000) 0.000 27.036 ( -0.000 0.000 0.000) 0.000 27.036 ( 0.000 0.000 0.000) 0.000 27.104 ( -0.000 0.000 0.000) 0.000 27.104 ( -0.000 0.000 0.000) 0.000 27.579 ( 0.000 0.000 0.000) 0.000 29.262 ( 0.000 -0.000 0.000) 0.000 29.412 ( 0.000 -0.000 0.000) 0.000 30.023 ( 0.000 0.000 0.000) 0.000 30.197 ( -0.000 0.000 0.000) 0.000 30.197 ( 0.000 0.000 0.000) 0.000 30.365 ( -0.000 0.000 0.000) 0.000 30.365 ( -0.000 0.000 0.000) 0.000 35.069 ( -0.000 0.000 0.000) 0.000 36.284 ( 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 6.24e-05 6.24e-05 6.24e-05 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| 1.342 ( 6.148 3.549 0.000) 7.099 1.454 ( 12.698 7.331 0.000) 14.662 1.761 ( -14.350 -8.285 0.000) 16.570 1.940 ( -3.043 -1.757 0.000) 3.514 2.132 ( 0.788 0.455 0.000) 0.910 2.210 ( -2.558 -1.477 0.000) 2.953 2.361 ( -0.436 -0.252 0.000) 0.503 2.375 ( 0.345 0.199 0.000) 0.398 2.449 ( -2.033 -1.174 0.000) 2.347 2.541 ( 1.750 1.010 0.000) 2.021 2.680 ( -8.190 -4.729 0.000) 9.457 2.744 ( -1.977 -1.141 0.000) 2.283 2.954 ( 13.593 7.848 0.000) 15.696 3.280 ( -15.916 -9.189 0.000) 18.379 3.316 ( -15.270 -8.816 -0.000) 17.633 3.458 ( -6.384 -3.686 0.000) 7.371 3.710 ( -2.194 -1.267 0.000) 2.533 3.722 ( 3.012 1.739 0.000) 3.479 3.751 ( 0.958 0.553 0.000) 1.106 3.810 ( 5.581 3.222 -0.000) 6.445 3.837 ( 4.007 2.313 0.000) 4.627 4.106 ( -1.849 -1.068 0.000) 2.136 4.139 ( 2.830 1.634 0.000) 3.268 4.219 ( -0.183 -0.105 0.000) 0.211 4.287 ( 3.814 2.202 0.000) 4.404 4.518 ( 24.312 14.036 0.000) 28.073 4.676 ( 0.621 0.359 0.000) 0.717 4.749 ( 3.592 2.074 0.000) 4.147 4.949 ( -1.468 -0.847 0.000) 1.695 5.119 ( 15.028 8.676 0.000) 17.352 5.365 ( -2.518 -1.454 0.000) 2.908 5.427 ( 1.645 0.950 0.000) 1.899 5.594 ( 1.052 0.607 0.000) 1.215 6.114 ( -7.496 -4.328 0.000) 8.655 6.172 ( -3.727 -2.152 -0.000) 4.304 6.207 ( -0.198 -0.114 0.000) 0.229 6.208 ( -9.531 -5.503 0.000) 11.006 6.395 ( 2.673 1.543 0.000) 3.087 6.444 ( 2.239 1.293 0.000) 2.586 6.751 ( 2.330 1.345 0.000) 2.691 6.788 ( -4.521 -2.610 0.000) 5.220 6.950 ( -18.243 -10.533 0.000) 21.066 7.081 ( 0.778 0.449 0.000) 0.898 7.127 ( 3.978 2.297 -0.000) 4.593 7.178 ( 5.468 3.157 0.000) 6.314 7.368 ( 11.253 6.497 0.000) 12.994 7.839 ( -11.026 -6.366 0.000) 12.731 8.009 ( -3.087 -1.782 0.000) 3.565 8.211 ( -4.774 -2.756 0.000) 5.513 8.245 ( -2.390 -1.380 0.000) 2.759 8.379 ( -4.527 -2.614 0.000) 5.228 8.508 ( 6.205 3.582 0.000) 7.165 8.549 ( -5.174 -2.987 0.000) 5.974 8.726 ( 1.487 0.859 0.000) 1.717 8.764 ( -8.757 -5.056 0.000) 10.111 8.874 ( 5.583 3.223 0.000) 6.447 8.882 ( 13.511 7.801 -0.000) 15.602 9.192 ( -0.058 -0.033 0.000) 0.066 9.199 ( -2.950 -1.703 -0.000) 3.406 9.229 ( -1.060 -0.612 0.000) 1.224 9.526 ( 15.400 8.891 0.000) 17.783 9.989 ( -1.650 -0.953 0.000) 1.905 10.065 ( 4.091 2.362 0.000) 4.724 10.370 ( -5.262 -3.038 0.000) 6.076 10.399 ( -5.238 -3.024 0.000) 6.048 10.764 ( 7.536 4.351 0.000) 8.702 11.052 ( -0.468 -0.270 0.000) 0.541 11.076 ( 1.639 0.946 0.000) 1.893 11.143 ( 0.282 0.163 0.000) 0.325 11.327 ( -1.715 -0.990 0.000) 1.980 11.449 ( -4.948 -2.857 -0.000) 5.714 11.510 ( -0.365 -0.211 0.000) 0.422 11.613 ( -0.750 -0.433 0.000) 0.866 11.623 ( 0.251 0.145 0.000) 0.290 11.895 ( -2.320 -1.340 0.000) 2.679 11.960 ( -0.043 -0.025 0.000) 0.050 12.046 ( 2.607 1.505 0.000) 3.011 12.113 ( 0.230 0.133 0.000) 0.266 12.194 ( -2.366 -1.366 0.000) 2.732 14.785 ( -0.865 -0.499 0.000) 0.998 14.795 ( -2.464 -1.422 -0.000) 2.845 14.851 ( 1.436 0.829 0.000) 1.658 14.857 ( 3.528 2.037 -0.000) 4.074 15.048 ( 1.164 0.672 0.000) 1.344 15.230 ( -5.548 -3.203 0.000) 6.406 15.294 ( -1.466 -0.847 0.000) 1.693 15.470 ( -6.759 -3.903 0.000) 7.805 15.510 ( -4.965 -2.867 0.000) 5.733 16.108 ( -4.805 -2.774 0.000) 5.549 17.795 ( -0.848 -0.490 0.000) 0.979 17.804 ( -0.173 -0.100 0.000) 0.200 18.829 ( 3.864 2.231 0.000) 4.461 18.836 ( 4.371 2.523 0.000) 5.047 19.125 ( 5.102 2.946 0.000) 5.892 19.294 ( 6.143 3.546 0.000) 7.093 20.525 ( 1.447 0.836 0.000) 1.671 20.771 ( -1.455 -0.840 0.000) 1.680 22.681 ( -44.074 -25.446 0.000) 50.893 23.552 ( 8.502 4.909 0.000) 9.817 23.814 ( -24.208 -13.977 0.000) 27.953 24.262 ( 6.220 3.591 0.000) 7.183 25.107 ( 6.443 3.720 0.000) 7.440 25.308 ( 0.172 0.099 0.000) 0.199 27.040 ( 0.221 0.127 0.000) 0.255 27.096 ( -0.593 -0.342 0.000) 0.684 27.182 ( 5.304 3.062 0.000) 6.124 27.416 ( 26.689 15.409 0.000) 30.818 27.567 ( -0.864 -0.499 0.000) 0.997 29.333 ( -6.034 -3.484 0.000) 6.968 29.399 ( 10.373 5.989 0.000) 11.978 29.831 ( -8.653 -4.996 0.000) 9.992 30.237 ( 2.935 1.694 0.000) 3.389 30.342 ( -2.200 -1.270 0.000) 2.540 30.352 ( -0.900 -0.520 0.000) 1.040 30.358 ( 6.441 3.718 0.000) 7.437 35.104 ( 2.869 1.656 0.000) 3.313 36.131 ( -11.263 -6.503 0.000) 13.005 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.388 ( -14.278 -8.244 0.000) 16.487 1.510 ( 6.554 3.784 0.000) 7.568 1.693 ( 3.758 2.170 0.000) 4.339 1.852 ( -3.595 -2.076 0.000) 4.151 2.135 ( -1.545 -0.892 0.000) 1.784 2.183 ( 2.334 1.347 0.000) 2.695 2.292 ( -7.785 -4.495 0.000) 8.990 2.354 ( -1.835 -1.060 -0.000) 2.119 2.409 ( -1.258 -0.726 0.000) 1.453 2.455 ( -3.906 -2.255 0.000) 4.510 2.570 ( 0.562 0.325 0.000) 0.649 2.681 ( -2.578 -1.488 0.000) 2.976 2.888 ( -9.103 -5.255 0.000) 10.511 3.054 ( -4.471 -2.582 0.000) 5.163 3.295 ( -5.440 -3.141 0.000) 6.281 3.368 ( 9.428 5.443 0.000) 10.886 3.649 ( -2.573 -1.486 0.000) 2.971 3.783 ( 1.513 0.874 -0.000) 1.747 3.803 ( 2.724 1.573 0.000) 3.145 3.925 ( 1.625 0.938 -0.000) 1.877 4.042 ( 13.534 7.814 -0.000) 15.627 4.065 ( 0.362 0.209 0.000) 0.418 4.199 ( 1.066 0.615 0.000) 1.231 4.227 ( 1.302 0.752 0.000) 1.504 4.372 ( 2.995 1.729 0.000) 3.458 4.696 ( 0.885 0.511 0.000) 1.022 4.816 ( 2.033 1.174 0.000) 2.348 4.831 ( -5.549 -3.204 0.000) 6.407 5.039 ( 8.938 5.161 0.000) 10.321 5.323 ( 2.547 1.471 0.000) 2.941 5.460 ( 2.920 1.686 0.000) 3.371 5.501 ( 12.457 7.192 -0.000) 14.384 5.664 ( 3.732 2.154 0.000) 4.309 5.976 ( -9.609 -5.547 -0.000) 11.095 5.977 ( -2.108 -1.217 0.000) 2.434 6.095 ( -1.400 -0.808 0.000) 1.616 6.205 ( 0.441 0.254 0.000) 0.509 6.388 ( -8.580 -4.954 0.000) 9.907 6.455 ( -2.210 -1.276 0.000) 2.552 6.593 ( -9.319 -5.380 0.000) 10.761 6.629 ( 1.417 0.818 0.000) 1.636 6.870 ( 4.553 2.629 0.000) 5.257 7.068 ( -3.381 -1.952 0.000) 3.904 7.247 ( 4.912 2.836 0.000) 5.672 7.298 ( 4.847 2.799 0.000) 5.597 7.568 ( -4.364 -2.519 0.000) 5.039 7.653 ( 5.307 3.064 0.000) 6.128 7.869 ( -5.961 -3.442 0.000) 6.883 8.046 ( -7.540 -4.353 0.000) 8.707 8.111 ( -8.196 -4.732 0.000) 9.464 8.291 ( -1.456 -0.841 0.000) 1.681 8.468 ( -1.755 -1.014 0.000) 2.027 8.586 ( -5.859 -3.383 0.000) 6.765 8.690 ( 6.792 3.921 0.000) 7.842 8.806 ( 4.645 2.682 0.000) 5.364 8.968 ( 1.985 1.146 0.000) 2.293 9.134 ( -2.052 -1.184 0.000) 2.369 9.178 ( 2.925 1.688 -0.000) 3.377 9.205 ( 7.139 4.121 -0.000) 8.243 9.208 ( -0.342 -0.198 0.000) 0.395 9.739 ( -1.094 -0.632 0.000) 1.263 10.033 ( 7.843 4.528 0.000) 9.056 10.188 ( 4.687 2.706 0.000) 5.412 10.233 ( -5.680 -3.279 -0.000) 6.559 10.288 ( -2.683 -1.549 0.000) 3.098 10.935 ( 5.587 3.226 0.000) 6.452 11.027 ( -2.074 -1.198 -0.000) 2.395 11.139 ( 2.642 1.525 0.000) 3.050 11.145 ( -0.163 -0.094 0.000) 0.188 11.277 ( -1.678 -0.969 0.000) 1.937 11.331 ( -3.140 -1.813 0.000) 3.626 11.506 ( -0.028 -0.016 0.000) 0.033 11.595 ( -0.515 -0.297 0.000) 0.594 11.649 ( 2.084 1.203 0.000) 2.407 11.839 ( -2.477 -1.430 0.000) 2.860 11.953 ( -0.494 -0.285 0.000) 0.571 12.065 ( -0.316 -0.182 0.000) 0.365 12.123 ( -2.850 -1.646 0.000) 3.291 12.148 ( 1.875 1.082 0.000) 2.165 14.693 ( -5.371 -3.101 0.000) 6.201 14.720 ( -6.078 -3.509 -0.000) 7.018 14.859 ( -0.489 -0.282 0.000) 0.564 14.869 ( -1.075 -0.621 -0.000) 1.242 15.078 ( 2.406 1.389 0.000) 2.778 15.129 ( -2.159 -1.246 -0.000) 2.493 15.265 ( -0.406 -0.235 0.000) 0.469 15.321 ( -5.980 -3.453 0.000) 6.906 15.498 ( 5.812 3.355 0.000) 6.711 15.944 ( -8.232 -4.753 0.000) 9.506 17.773 ( -0.728 -0.421 0.000) 0.841 17.801 ( -0.060 -0.035 0.000) 0.070 18.932 ( 3.740 2.159 0.000) 4.319 18.950 ( 4.042 2.334 0.000) 4.668 19.263 ( 5.116 2.954 0.000) 5.908 19.456 ( 5.846 3.375 0.000) 6.750 20.570 ( 2.082 1.202 0.000) 2.404 20.719 ( -2.660 -1.536 0.000) 3.072 21.752 ( -27.549 -15.905 0.000) 31.811 23.242 ( -18.864 -10.891 -0.000) 21.782 23.805 ( 10.481 6.051 0.000) 12.102 24.449 ( 7.800 4.504 0.000) 9.007 25.091 ( -5.141 -2.968 0.000) 5.937 25.242 ( -4.632 -2.674 0.000) 5.348 27.045 ( 0.202 0.117 0.000) 0.233 27.080 ( -0.560 -0.323 0.000) 0.646 27.312 ( 4.515 2.607 0.000) 5.213 27.539 ( -1.382 -0.798 0.000) 1.596 28.078 ( 23.105 13.340 0.000) 26.679 29.144 ( -8.608 -4.970 0.000) 9.939 29.688 ( -2.823 -1.630 -0.000) 3.260 29.711 ( 13.681 7.899 0.000) 15.798 30.242 ( -6.217 -3.589 0.000) 7.179 30.321 ( 3.512 2.028 -0.000) 4.055 30.329 ( -0.857 -0.495 0.000) 0.989 30.443 ( 0.603 0.348 0.000) 0.696 35.208 ( 5.453 3.148 0.000) 6.297 35.812 ( -12.962 -7.484 0.000) 14.967 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.182 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.271 ( -0.000 -0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.497 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.807 ( 0.000 0.000 -0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.206 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.843 ( 0.000 0.000 0.000) 0.000 5.075 ( 0.000 0.000 0.000) 0.000 5.376 ( 0.000 0.000 0.000) 0.000 5.639 ( 0.000 0.000 0.000) 0.000 5.643 ( 0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 5.771 ( 0.000 0.000 0.000) 0.000 5.968 ( 0.000 0.000 0.000) 0.000 6.112 ( 0.000 0.000 0.000) 0.000 6.236 ( 0.000 0.000 0.000) 0.000 6.257 ( 0.000 0.000 -0.000) 0.000 6.397 ( -0.000 -0.000 0.000) 0.000 6.458 ( 0.000 0.000 0.000) 0.000 6.668 ( 0.000 0.000 0.000) 0.000 6.934 ( 0.000 0.000 0.000) 0.000 6.989 ( 0.000 0.000 0.000) 0.000 7.313 ( 0.000 0.000 0.000) 0.000 7.392 ( 0.000 0.000 0.000) 0.000 7.533 ( 0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 7.816 ( 0.000 0.000 0.000) 0.000 7.936 ( 0.000 0.000 0.000) 0.000 7.960 ( -0.000 -0.000 0.000) 0.000 8.294 ( 0.000 0.000 0.000) 0.000 8.446 ( 0.000 0.000 -0.000) 0.000 8.492 ( 0.000 0.000 0.000) 0.000 8.788 ( 0.000 0.000 0.000) 0.000 8.888 ( 0.000 0.000 0.000) 0.000 8.982 ( 0.000 0.000 0.000) 0.000 9.106 ( 0.000 0.000 0.000) 0.000 9.179 ( 0.000 0.000 0.000) 0.000 9.207 ( 0.000 0.000 0.000) 0.000 9.349 ( 0.000 0.000 0.000) 0.000 9.665 ( 0.000 0.000 0.000) 0.000 10.153 ( 0.000 0.000 0.000) 0.000 10.197 ( -0.000 -0.000 0.000) 0.000 10.229 ( 0.000 0.000 0.000) 0.000 10.258 ( 0.000 0.000 0.000) 0.000 10.981 ( 0.000 0.000 0.000) 0.000 11.009 ( 0.000 0.000 0.000) 0.000 11.140 ( 0.000 0.000 0.000) 0.000 11.166 ( 0.000 0.000 0.000) 0.000 11.259 ( 0.000 0.000 0.000) 0.000 11.311 ( 0.000 0.000 0.000) 0.000 11.506 ( 0.000 0.000 0.000) 0.000 11.590 ( 0.000 0.000 0.000) 0.000 11.700 ( 0.000 0.000 0.000) 0.000 11.786 ( 0.000 0.000 0.000) 0.000 11.944 ( 0.000 0.000 0.000) 0.000 12.060 ( 0.000 0.000 -0.000) 0.000 12.084 ( 0.000 0.000 0.000) 0.000 12.174 ( 0.000 0.000 0.000) 0.000 14.603 ( 0.000 0.000 0.000) 0.000 14.610 ( 0.000 0.000 -0.000) 0.000 14.852 ( 0.000 0.000 0.000) 0.000 14.872 ( 0.000 0.000 -0.000) 0.000 15.103 ( 0.000 0.000 0.000) 0.000 15.112 ( 0.000 0.000 -0.000) 0.000 15.237 ( 0.000 0.000 0.000) 0.000 15.266 ( 0.000 0.000 -0.000) 0.000 15.667 ( -0.000 -0.000 0.000) 0.000 15.757 ( 0.000 0.000 0.000) 0.000 17.764 ( 0.000 0.000 0.000) 0.000 17.800 ( 0.000 0.000 0.000) 0.000 18.983 ( 0.000 0.000 0.000) 0.000 19.004 ( 0.000 0.000 0.000) 0.000 19.333 ( 0.000 0.000 0.000) 0.000 19.534 ( 0.000 0.000 0.000) 0.000 20.612 ( 0.000 0.000 0.000) 0.000 20.665 ( 0.000 0.000 0.000) 0.000 21.410 ( 0.000 0.000 0.000) 0.000 22.996 ( 0.000 0.000 -0.000) 0.000 23.961 ( 0.000 0.000 0.000) 0.000 24.566 ( 0.000 0.000 0.000) 0.000 24.997 ( 0.000 0.000 0.000) 0.000 25.162 ( 0.000 0.000 0.000) 0.000 27.048 ( 0.000 0.000 0.000) 0.000 27.073 ( 0.000 0.000 0.000) 0.000 27.375 ( 0.000 0.000 0.000) 0.000 27.515 ( 0.000 0.000 0.000) 0.000 28.404 ( 0.000 0.000 0.000) 0.000 28.997 ( 0.000 0.000 0.000) 0.000 29.663 ( 0.000 0.000 0.000) 0.000 29.994 ( 0.000 0.000 0.000) 0.000 30.058 ( 0.000 0.000 0.000) 0.000 30.317 ( 0.000 0.000 0.000) 0.000 30.387 ( 0.000 0.000 0.000) 0.000 30.423 ( 0.000 0.000 0.000) 0.000 35.317 ( 0.000 0.000 0.000) 0.000 35.604 ( 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 6.24e-05 6.24e-05 6.24e-05 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 ( 3.113 5.392 0.000) 6.226 1.584 ( -5.240 -9.076 0.000) 10.481 1.691 ( 6.349 10.996 0.000) 12.697 1.759 ( -6.019 -10.425 0.000) 12.037 2.147 ( 0.503 0.871 0.000) 1.006 2.161 ( -1.484 -2.570 0.000) 2.968 2.342 ( -1.099 -1.903 0.000) 2.197 2.365 ( -1.328 -2.300 0.000) 2.656 2.392 ( -1.763 -3.054 0.000) 3.527 2.563 ( -4.177 -7.235 0.000) 8.355 2.608 ( -4.316 -7.476 0.000) 8.633 2.630 ( 2.848 4.934 -0.000) 5.697 3.043 ( -6.792 -11.764 0.000) 13.584 3.092 ( -4.027 -6.974 -0.000) 8.053 3.186 ( 5.072 8.785 0.000) 10.144 3.354 ( -2.141 -3.709 0.000) 4.283 3.664 ( -1.701 -2.947 0.000) 3.403 3.732 ( 0.003 0.005 0.000) 0.005 3.803 ( 1.485 2.573 0.000) 2.971 3.856 ( 1.229 2.128 -0.000) 2.457 4.001 ( 7.196 12.464 -0.000) 14.392 4.067 ( -1.387 -2.403 0.000) 2.775 4.189 ( 1.047 1.814 0.000) 2.095 4.250 ( 1.787 3.096 0.000) 3.575 4.331 ( 1.021 1.768 0.000) 2.042 4.713 ( 1.750 3.031 0.000) 3.500 4.797 ( 1.325 2.294 0.000) 2.649 4.906 ( 9.122 15.800 0.000) 18.244 4.907 ( -1.812 -3.139 0.000) 3.625 5.312 ( -0.560 -0.971 0.000) 1.121 5.426 ( 9.981 17.288 -0.000) 19.962 5.457 ( 0.415 0.718 0.000) 0.829 5.645 ( 3.010 5.213 0.000) 6.019 5.997 ( -2.684 -4.650 0.000) 5.369 6.032 ( -5.830 -10.098 0.000) 11.661 6.113 ( -1.506 -2.609 0.000) 3.012 6.202 ( 0.054 0.093 0.000) 0.107 6.438 ( -0.819 -1.419 0.000) 1.639 6.498 ( 2.685 4.650 0.000) 5.369 6.622 ( -8.568 -14.841 0.000) 17.137 6.656 ( -4.893 -8.475 0.000) 9.786 6.816 ( 1.672 2.896 0.000) 3.344 7.020 ( -3.811 -6.600 0.000) 7.621 7.234 ( 4.334 7.507 0.000) 8.669 7.256 ( 2.142 3.710 0.000) 4.284 7.603 ( 6.768 11.723 0.000) 13.537 7.648 ( -3.255 -5.638 0.000) 6.511 7.957 ( -2.778 -4.812 0.000) 5.556 8.091 ( -4.742 -8.214 0.000) 9.485 8.150 ( -4.724 -8.183 0.000) 9.448 8.366 ( -2.819 -4.884 0.000) 5.639 8.506 ( 1.727 2.992 0.000) 3.455 8.539 ( 1.370 2.373 0.000) 2.740 8.660 ( -1.541 -2.669 0.000) 3.082 8.713 ( -0.290 -0.502 -0.000) 0.580 8.970 ( 2.014 3.489 0.000) 4.028 9.026 ( 0.801 1.387 -0.000) 1.601 9.161 ( -0.679 -1.176 0.000) 1.358 9.200 ( -0.822 -1.423 0.000) 1.643 9.310 ( 6.477 11.219 0.000) 12.955 9.766 ( 6.344 10.988 0.000) 12.688 9.945 ( -1.667 -2.887 0.000) 3.334 10.151 ( 2.884 4.995 0.000) 5.768 10.290 ( -3.485 -6.037 0.000) 6.970 10.290 ( -2.156 -3.735 0.000) 4.313 10.897 ( 3.922 6.793 0.000) 7.844 11.046 ( -0.307 -0.531 0.000) 0.613 11.115 ( 1.435 2.485 0.000) 2.869 11.142 ( -0.226 -0.391 0.000) 0.452 11.290 ( -1.204 -2.085 0.000) 2.408 11.354 ( -2.699 -4.674 0.000) 5.397 11.509 ( 0.059 0.102 0.000) 0.118 11.619 ( 0.453 0.785 0.000) 0.906 11.623 ( 0.392 0.679 0.000) 0.784 11.860 ( -1.041 -1.802 0.000) 2.081 11.957 ( -0.113 -0.195 0.000) 0.225 12.041 ( -1.101 -1.907 0.000) 2.202 12.149 ( -1.399 -2.423 -0.000) 2.798 12.153 ( 1.746 3.024 0.000) 3.492 14.699 ( -4.011 -6.947 0.000) 8.022 14.734 ( -2.297 -3.979 -0.000) 4.595 14.896 ( 1.173 2.032 0.000) 2.346 14.920 ( 0.577 1.000 -0.000) 1.154 15.012 ( -2.867 -4.966 0.000) 5.734 15.126 ( -2.732 -4.732 -0.000) 5.464 15.278 ( -0.225 -0.390 0.000) 0.450 15.404 ( 0.564 0.977 0.000) 1.128 15.444 ( -0.797 -1.380 0.000) 1.594 15.997 ( -4.270 -7.397 0.000) 8.541 17.783 ( -0.264 -0.457 0.000) 0.527 17.799 ( -0.116 -0.201 0.000) 0.232 18.907 ( 2.671 4.627 0.000) 5.343 18.929 ( 3.032 5.251 0.000) 6.063 19.229 ( 3.418 5.921 0.000) 6.837 19.411 ( 3.623 6.276 0.000) 7.247 20.555 ( 1.098 1.902 0.000) 2.196 20.736 ( -1.339 -2.319 0.000) 2.678 21.938 ( -20.572 -35.632 0.000) 41.144 23.367 ( -13.398 -23.205 -0.000) 26.795 23.767 ( 8.147 14.111 0.000) 16.294 24.412 ( 5.586 9.676 0.000) 11.173 25.097 ( -3.594 -6.225 0.000) 7.188 25.260 ( -3.008 -5.210 0.000) 6.016 27.045 ( 0.189 0.327 0.000) 0.377 27.083 ( -0.441 -0.763 0.000) 0.881 27.284 ( 3.230 5.594 0.000) 6.460 27.548 ( -0.747 -1.293 0.000) 1.493 27.922 ( 15.662 27.127 0.000) 31.324 29.196 ( -5.184 -8.979 0.000) 10.368 29.620 ( 7.787 13.487 -0.000) 15.574 29.717 ( -2.242 -3.883 0.000) 4.484 30.295 ( 1.927 3.338 0.000) 3.854 30.303 ( -1.875 -3.247 0.000) 3.749 30.311 ( -1.498 -2.594 0.000) 2.996 30.435 ( 1.221 2.114 0.000) 2.441 35.174 ( 2.796 4.842 0.000) 5.592 35.899 ( -7.898 -13.679 0.000) 15.796 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.353 ( -12.140 4.486 0.000) 12.943 1.574 ( 5.834 4.386 0.000) 7.298 1.667 ( 6.000 -11.076 0.000) 12.597 1.772 ( -6.277 1.806 0.000) 6.532 2.126 ( -0.048 0.729 0.000) 0.731 2.178 ( 0.049 -1.174 0.000) 1.175 2.234 ( -1.968 -1.236 0.000) 2.324 2.296 ( -1.121 -4.697 -0.000) 4.829 2.338 ( 0.178 -3.441 0.000) 3.446 2.453 ( -2.287 1.354 0.000) 2.658 2.569 ( 3.878 -5.493 0.000) 6.723 2.713 ( -0.014 6.227 0.000) 6.227 2.816 ( -9.409 0.783 0.000) 9.442 2.939 ( -1.683 -8.834 0.000) 8.993 3.321 ( 9.012 -9.862 0.000) 13.359 3.345 ( -3.494 8.378 0.000) 9.077 3.605 ( -1.103 -1.820 0.000) 2.128 3.738 ( 3.965 -6.078 0.000) 7.257 3.835 ( -1.132 3.315 0.000) 3.503 3.902 ( 2.146 -0.888 0.000) 2.322 4.029 ( 0.983 -3.221 0.000) 3.368 4.227 ( 0.444 2.454 -0.000) 2.494 4.282 ( -1.588 2.375 -0.000) 2.857 4.347 ( 11.222 18.090 0.000) 21.288 4.370 ( 2.743 -1.936 0.000) 3.358 4.758 ( -12.072 -3.366 0.000) 12.533 4.775 ( -1.011 5.504 -0.000) 5.596 4.845 ( 1.102 1.467 0.000) 1.835 5.000 ( 2.145 -8.069 0.000) 8.349 5.401 ( -0.316 4.891 0.000) 4.901 5.519 ( 9.100 2.081 0.000) 9.334 5.715 ( 1.311 11.670 0.000) 11.743 5.757 ( -6.912 -5.241 0.000) 8.675 5.834 ( 2.085 5.460 0.000) 5.845 5.961 ( 0.964 -0.560 0.000) 1.115 6.104 ( 1.575 1.838 0.000) 2.420 6.232 ( 2.778 2.665 0.000) 3.849 6.250 ( -5.870 -7.082 -0.000) 9.198 6.438 ( -7.717 -8.758 0.000) 11.673 6.514 ( -2.202 4.746 0.000) 5.232 6.614 ( 4.190 -1.800 0.000) 4.560 6.839 ( 0.121 -13.799 0.000) 13.799 6.858 ( 2.979 -3.395 0.000) 4.517 7.322 ( 0.895 3.137 0.000) 3.262 7.424 ( 4.067 9.281 0.000) 10.133 7.664 ( 0.563 9.976 0.000) 9.992 7.777 ( 1.675 3.600 0.000) 3.970 7.823 ( -8.181 1.121 0.000) 8.257 7.906 ( -3.902 -8.303 0.000) 9.175 7.948 ( -3.712 -8.907 0.000) 9.649 8.223 ( -0.145 -9.077 0.000) 9.078 8.551 ( -2.787 3.784 -0.000) 4.700 8.562 ( -5.491 8.527 0.000) 10.143 8.728 ( 7.438 0.748 0.000) 7.476 8.787 ( 8.911 -2.263 0.000) 9.194 8.956 ( -2.235 -4.937 0.000) 5.420 8.985 ( 1.426 -9.642 0.000) 9.747 9.148 ( -1.473 2.422 0.000) 2.835 9.204 ( 1.029 0.261 0.000) 1.061 9.547 ( 2.708 15.593 0.000) 15.826 9.762 ( -11.108 2.943 0.000) 11.491 10.050 ( 11.820 -3.291 0.000) 12.270 10.179 ( -2.977 -1.284 0.000) 3.242 10.219 ( 0.573 -0.659 0.000) 0.874 10.240 ( 0.187 -2.655 -0.000) 2.661 11.009 ( 1.716 3.024 0.000) 3.477 11.017 ( -2.213 0.812 0.000) 2.358 11.130 ( 0.048 -1.068 0.000) 1.069 11.140 ( 0.700 -2.170 -0.000) 2.280 11.273 ( -0.213 1.142 0.000) 1.162 11.304 ( 0.246 -0.441 0.000) 0.505 11.513 ( -0.123 0.532 0.000) 0.546 11.625 ( -1.422 3.016 0.000) 3.334 11.678 ( 2.994 1.466 0.000) 3.334 11.809 ( -2.473 -1.414 0.000) 2.849 11.949 ( -0.546 -0.099 0.000) 0.555 12.005 ( 1.272 -4.038 0.000) 4.233 12.110 ( -1.420 0.618 0.000) 1.549 12.203 ( 0.020 2.667 0.000) 2.667 14.556 ( -1.109 -7.299 0.000) 7.383 14.620 ( -3.317 -4.424 0.000) 5.529 14.854 ( -1.790 -1.635 0.000) 2.424 14.912 ( -2.117 3.600 -0.000) 4.176 14.959 ( 3.570 -8.720 0.000) 9.422 15.068 ( 0.835 -3.633 -0.000) 3.727 15.280 ( -0.237 1.096 0.000) 1.121 15.407 ( -5.123 9.141 0.000) 10.479 15.572 ( 9.427 3.218 0.000) 9.962 15.808 ( -6.867 -7.753 0.000) 10.357 17.777 ( -0.575 0.657 0.000) 0.873 17.798 ( 0.158 -0.170 0.000) 0.232 18.998 ( 1.527 3.570 0.000) 3.883 19.014 ( 0.507 3.003 0.000) 3.045 19.335 ( 1.715 3.151 0.000) 3.588 19.517 ( 2.287 1.856 0.000) 2.945 20.600 ( 1.561 1.588 0.000) 2.227 20.678 ( -1.967 -2.057 0.000) 2.846 21.386 ( -7.209 -15.147 0.000) 16.775 22.985 ( -5.532 -10.808 -0.000) 12.141 24.069 ( 2.464 17.893 0.000) 18.062 24.619 ( 2.560 10.952 0.000) 11.248 24.901 ( -1.506 -14.827 0.000) 14.904 25.117 ( -1.951 -9.073 0.000) 9.280 27.051 ( 0.002 0.311 0.000) 0.311 27.070 ( -0.107 -0.518 0.000) 0.529 27.388 ( 1.569 4.104 0.000) 4.394 27.515 ( -0.904 -1.536 0.000) 1.782 28.410 ( 8.969 16.184 0.000) 18.503 28.984 ( -4.873 -9.945 0.000) 11.075 29.684 ( -0.657 1.193 -0.000) 1.362 29.916 ( 9.137 10.304 0.000) 13.772 30.169 ( -8.470 -2.839 0.000) 8.933 30.278 ( 1.531 -4.356 0.000) 4.617 30.366 ( 2.333 1.964 0.000) 3.050 30.434 ( -1.249 -1.242 0.000) 1.762 35.301 ( 4.115 5.472 0.000) 6.847 35.622 ( -6.532 -9.381 0.000) 11.431 ======================= 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 6.24e-05 6.24e-05 6.24e-05 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| 1.484 ( -3.195 -5.535 0.000) 6.391 1.484 ( 3.195 5.535 0.000) 6.391 1.706 ( -3.294 -5.705 0.000) 6.587 1.706 ( 3.293 5.704 0.000) 6.587 2.172 ( -0.000 -0.000 0.000) 0.000 2.191 ( -0.992 -1.718 0.000) 1.984 2.191 ( 0.992 1.718 0.000) 1.984 2.205 ( -0.000 -0.000 0.000) 0.000 2.298 ( -0.000 -0.000 0.000) 0.000 2.497 ( -1.136 -1.968 0.000) 2.272 2.497 ( 1.136 1.968 0.000) 2.272 2.705 ( -0.000 -0.000 0.000) 0.000 2.805 ( -0.000 -0.000 0.000) 0.000 3.036 ( -7.106 -12.307 0.000) 14.211 3.036 ( 7.106 12.307 0.000) 14.211 3.563 ( -5.087 -8.811 0.000) 10.174 3.563 ( 5.087 8.811 0.000) 10.174 3.586 ( -0.000 -0.000 0.000) 0.000 3.893 ( -0.462 -0.800 0.000) 0.924 3.893 ( 0.462 0.800 -0.000) 0.924 3.977 ( 0.000 0.000 0.000) 0.000 4.277 ( -0.000 -0.000 0.000) 0.000 4.315 ( -0.984 -1.704 0.000) 1.968 4.315 ( 0.984 1.704 0.000) 1.968 4.703 ( 0.000 0.000 0.000) 0.000 4.740 ( -6.628 -11.480 0.000) 13.256 4.740 ( 6.628 11.480 0.000) 13.256 4.855 ( -0.656 -1.137 0.000) 1.312 4.855 ( 0.656 1.137 -0.000) 1.312 5.526 ( -0.000 -0.000 0.000) 0.000 5.545 ( -2.080 -3.602 0.000) 4.159 5.545 ( 2.080 3.602 0.000) 4.159 5.914 ( -2.658 -4.604 0.000) 5.316 5.914 ( 2.658 4.604 0.000) 5.316 6.074 ( -5.074 -8.789 0.000) 10.149 6.074 ( 5.074 8.789 0.000) 10.149 6.161 ( -0.000 -0.000 0.000) 0.000 6.283 ( -0.965 -1.672 -0.000) 1.930 6.283 ( 0.965 1.672 0.000) 1.930 6.560 ( -0.000 -0.000 -0.000) 0.000 6.638 ( -2.648 -4.587 0.000) 5.297 6.638 ( 2.648 4.587 0.000) 5.297 6.801 ( -0.000 -0.000 0.000) 0.000 7.368 ( -0.000 -0.000 0.000) 0.000 7.577 ( -0.000 -0.000 0.000) 0.000 7.764 ( -0.000 -0.000 0.000) 0.000 7.798 ( -0.974 -1.687 0.000) 1.948 7.798 ( 0.974 1.687 -0.000) 1.948 7.882 ( -1.293 -2.240 0.000) 2.586 7.882 ( 1.293 2.240 0.000) 2.586 8.007 ( 0.000 0.000 0.000) 0.000 8.652 ( -0.000 -0.000 0.000) 0.000 8.750 ( -1.973 -3.418 -0.000) 3.947 8.750 ( 1.973 3.418 0.000) 3.947 8.789 ( -3.653 -6.328 0.000) 7.307 8.789 ( 3.653 6.328 0.000) 7.307 8.813 ( -0.000 -0.000 0.000) 0.000 9.196 ( -0.752 -1.303 0.000) 1.505 9.196 ( 0.752 1.303 0.000) 1.505 9.726 ( -0.000 -0.000 0.000) 0.000 9.907 ( -4.744 -8.217 0.000) 9.488 9.907 ( 4.744 8.217 0.000) 9.488 10.187 ( -0.932 -1.614 0.000) 1.864 10.187 ( 0.932 1.614 -0.000) 1.864 10.190 ( -0.000 -0.000 0.000) 0.000 11.043 ( -0.000 -0.000 0.000) 0.000 11.069 ( -1.795 -3.110 0.000) 3.591 11.069 ( 1.795 3.110 0.000) 3.591 11.116 ( -0.000 -0.000 0.000) 0.000 11.298 ( -0.298 -0.516 0.000) 0.596 11.298 ( 0.298 0.516 0.000) 0.596 11.520 ( -0.000 -0.000 0.000) 0.000 11.689 ( -0.723 -1.252 0.000) 1.445 11.689 ( 0.723 1.252 0.000) 1.445 11.785 ( -0.000 -0.000 0.000) 0.000 11.948 ( -0.076 -0.131 0.000) 0.151 11.948 ( 0.076 0.131 0.000) 0.151 12.126 ( -0.000 -0.000 0.000) 0.000 12.234 ( -0.000 -0.000 0.000) 0.000 14.466 ( -0.000 -0.000 0.000) 0.000 14.565 ( -0.000 -0.000 0.000) 0.000 14.841 ( -0.924 -1.600 0.000) 1.847 14.841 ( 0.924 1.600 0.000) 1.847 14.989 ( -1.833 -3.174 0.000) 3.665 14.989 ( 1.833 3.174 -0.000) 3.665 15.294 ( -0.000 -0.000 0.000) 0.000 15.586 ( -0.000 -0.000 0.000) 0.000 15.631 ( -3.253 -5.635 0.000) 6.506 15.631 ( 3.253 5.635 0.000) 6.506 17.792 ( -0.271 -0.470 0.000) 0.543 17.792 ( 0.271 0.470 0.000) 0.543 19.047 ( -0.211 -0.365 0.000) 0.422 19.047 ( 0.211 0.365 0.000) 0.422 19.373 ( -0.000 -0.000 0.000) 0.000 19.534 ( -0.000 -0.000 -0.000) 0.000 20.637 ( -0.916 -1.586 0.000) 1.832 20.637 ( 0.916 1.586 0.000) 1.832 21.211 ( -0.000 -0.000 0.000) 0.000 22.860 ( -0.000 -0.000 0.000) 0.000 24.503 ( -10.565 -18.300 0.000) 21.131 24.503 ( 10.565 18.300 0.000) 21.131 24.879 ( -6.256 -10.836 0.000) 12.512 24.879 ( 6.256 10.836 0.000) 12.512 27.055 ( -0.000 -0.000 0.000) 0.000 27.064 ( -0.000 -0.000 0.000) 0.000 27.467 ( -1.528 -2.647 0.000) 3.056 27.467 ( 1.528 2.647 0.000) 3.056 28.730 ( -6.816 -11.807 0.000) 13.633 28.730 ( 6.816 11.806 0.000) 13.633 29.706 ( -0.000 -0.000 0.000) 0.000 30.079 ( 0.000 0.000 0.000) 0.000 30.159 ( -2.272 -3.935 0.000) 4.544 30.159 ( 2.272 3.935 0.000) 4.544 30.402 ( -0.776 -1.345 0.000) 1.553 30.402 ( 0.776 1.345 0.000) 1.553 35.439 ( -3.769 -6.528 0.000) 7.538 35.439 ( 3.769 6.528 0.000) 7.538 =================== 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 3/25272 10.0 160.694 160.694 253.688 -0.000 0.000 0.000 3/25272 20.0 25.928 25.928 46.127 0.000 0.000 0.000 3/25272 30.0 11.662 11.662 23.922 0.000 0.000 0.000 3/25272 40.0 7.157 7.157 16.340 0.000 0.000 0.000 3/25272 50.0 5.096 5.096 12.464 0.000 0.000 0.000 3/25272 60.0 3.944 3.944 10.062 0.000 0.000 0.000 3/25272 70.0 3.216 3.216 8.423 0.000 0.000 0.000 3/25272 80.0 2.719 2.719 7.242 0.000 0.000 0.000 3/25272 90.0 2.358 2.358 6.358 0.000 0.000 0.000 3/25272 100.0 2.084 2.084 5.678 0.000 0.000 0.000 3/25272 110.0 1.871 1.871 5.144 0.000 0.000 0.000 3/25272 120.0 1.699 1.699 4.717 0.000 0.000 0.000 3/25272 130.0 1.558 1.558 4.368 0.000 0.000 0.000 3/25272 140.0 1.441 1.441 4.079 0.000 0.000 0.000 3/25272 150.0 1.341 1.341 3.837 0.000 0.000 0.000 3/25272 160.0 1.256 1.256 3.630 0.000 0.000 0.000 3/25272 170.0 1.182 1.182 3.451 0.000 0.000 0.000 3/25272 180.0 1.117 1.117 3.294 0.000 0.000 0.000 3/25272 190.0 1.060 1.060 3.156 0.000 0.000 0.000 3/25272 200.0 1.009 1.009 3.032 0.000 0.000 0.000 3/25272 210.0 0.963 0.963 2.920 0.000 0.000 0.000 3/25272 220.0 0.922 0.922 2.818 0.000 0.000 0.000 3/25272 230.0 0.884 0.884 2.724 0.000 0.000 0.000 3/25272 240.0 0.850 0.850 2.638 0.000 0.000 0.000 3/25272 250.0 0.819 0.819 2.557 0.000 0.000 0.000 3/25272 260.0 0.790 0.790 2.483 0.000 0.000 0.000 3/25272 270.0 0.764 0.764 2.413 0.000 0.000 0.000 3/25272 280.0 0.739 0.739 2.347 0.000 0.000 0.000 3/25272 290.0 0.716 0.716 2.285 0.000 0.000 0.000 3/25272 300.0 0.695 0.695 2.226 0.000 0.000 0.000 3/25272 310.0 0.675 0.675 2.170 0.000 0.000 0.000 3/25272 320.0 0.656 0.656 2.117 0.000 0.000 0.000 3/25272 330.0 0.638 0.638 2.067 0.000 0.000 0.000 3/25272 340.0 0.621 0.621 2.019 0.000 0.000 0.000 3/25272 350.0 0.605 0.605 1.973 0.000 0.000 0.000 3/25272 360.0 0.590 0.590 1.929 0.000 0.000 0.000 3/25272 370.0 0.576 0.576 1.888 0.000 0.000 0.000 3/25272 380.0 0.563 0.563 1.847 0.000 0.000 0.000 3/25272 390.0 0.550 0.550 1.809 0.000 0.000 0.000 3/25272 400.0 0.538 0.538 1.772 0.000 0.000 0.000 3/25272 410.0 0.526 0.526 1.736 0.000 0.000 0.000 3/25272 420.0 0.515 0.515 1.702 0.000 0.000 0.000 3/25272 430.0 0.504 0.504 1.669 0.000 0.000 0.000 3/25272 440.0 0.494 0.494 1.637 0.000 0.000 0.000 3/25272 450.0 0.484 0.484 1.607 0.000 0.000 0.000 3/25272 460.0 0.475 0.475 1.577 0.000 0.000 0.000 3/25272 470.0 0.465 0.465 1.549 0.000 0.000 0.000 3/25272 480.0 0.457 0.457 1.521 0.000 0.000 0.000 3/25272 490.0 0.448 0.448 1.495 0.000 0.000 0.000 3/25272 500.0 0.440 0.440 1.469 0.000 0.000 0.000 3/25272 510.0 0.432 0.432 1.444 0.000 0.000 0.000 3/25272 520.0 0.425 0.425 1.420 0.000 0.000 0.000 3/25272 530.0 0.418 0.418 1.397 0.000 0.000 0.000 3/25272 540.0 0.411 0.411 1.374 0.000 0.000 0.000 3/25272 550.0 0.404 0.404 1.352 0.000 0.000 0.000 3/25272 560.0 0.397 0.397 1.331 0.000 0.000 0.000 3/25272 570.0 0.391 0.391 1.310 0.000 0.000 0.000 3/25272 580.0 0.385 0.385 1.290 0.000 0.000 0.000 3/25272 590.0 0.379 0.379 1.271 0.000 0.000 0.000 3/25272 600.0 0.373 0.373 1.252 0.000 0.000 0.000 3/25272 610.0 0.367 0.367 1.234 0.000 0.000 0.000 3/25272 620.0 0.362 0.362 1.216 0.000 0.000 0.000 3/25272 630.0 0.357 0.357 1.198 0.000 0.000 0.000 3/25272 640.0 0.351 0.351 1.182 0.000 0.000 0.000 3/25272 650.0 0.346 0.346 1.165 0.000 0.000 0.000 3/25272 660.0 0.342 0.342 1.149 0.000 0.000 0.000 3/25272 670.0 0.337 0.337 1.134 0.000 0.000 0.000 3/25272 680.0 0.332 0.332 1.118 0.000 0.000 0.000 3/25272 690.0 0.328 0.328 1.104 0.000 0.000 0.000 3/25272 700.0 0.323 0.323 1.089 0.000 0.000 0.000 3/25272 710.0 0.319 0.319 1.075 0.000 0.000 0.000 3/25272 720.0 0.315 0.315 1.061 0.000 0.000 0.000 3/25272 730.0 0.311 0.311 1.048 0.000 0.000 0.000 3/25272 740.0 0.307 0.307 1.035 0.000 0.000 0.000 3/25272 750.0 0.303 0.303 1.022 0.000 0.000 0.000 3/25272 760.0 0.300 0.300 1.010 0.000 0.000 0.000 3/25272 770.0 0.296 0.296 0.998 0.000 0.000 0.000 3/25272 780.0 0.292 0.292 0.986 0.000 0.000 0.000 3/25272 790.0 0.289 0.289 0.974 0.000 0.000 0.000 3/25272 800.0 0.285 0.285 0.963 0.000 0.000 0.000 3/25272 810.0 0.282 0.282 0.952 0.000 0.000 0.000 3/25272 820.0 0.279 0.279 0.941 0.000 0.000 0.000 3/25272 830.0 0.276 0.276 0.930 0.000 0.000 0.000 3/25272 840.0 0.273 0.273 0.920 0.000 0.000 0.000 3/25272 850.0 0.270 0.270 0.910 0.000 0.000 0.000 3/25272 860.0 0.267 0.267 0.900 0.000 0.000 0.000 3/25272 870.0 0.264 0.264 0.890 0.000 0.000 0.000 3/25272 880.0 0.261 0.261 0.881 0.000 0.000 0.000 3/25272 890.0 0.258 0.258 0.871 0.000 0.000 0.000 3/25272 900.0 0.255 0.255 0.862 0.000 0.000 0.000 3/25272 910.0 0.253 0.253 0.853 0.000 0.000 0.000 3/25272 920.0 0.250 0.250 0.845 0.000 0.000 0.000 3/25272 930.0 0.248 0.248 0.836 0.000 0.000 0.000 3/25272 940.0 0.245 0.245 0.828 0.000 0.000 0.000 3/25272 950.0 0.243 0.243 0.819 0.000 0.000 0.000 3/25272 960.0 0.240 0.240 0.811 0.000 0.000 0.000 3/25272 970.0 0.238 0.238 0.803 0.000 0.000 0.000 3/25272 980.0 0.235 0.235 0.795 0.000 0.000 0.000 3/25272 990.0 0.233 0.233 0.788 0.000 0.000 0.000 3/25272 1000.0 0.231 0.231 0.780 0.000 0.000 0.000 3/25272 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:27:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|