----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:22:49]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.040247760575923 0.000000000000000 0.000000000000000 b 0.000000000000000 12.620948239999997 0.000000000000000 c -2.838218801251674 0.000000000000000 12.729201340877779 Atomic positions (fractional): *1 Ge 0.63915936097423 0.05624721858419 0.43096508947728 72.640 2 Ge 0.36084063902577 0.55624721858419 0.06903491052272 72.640 3 Ge 0.36084063902577 0.94375278141581 0.56903491052272 72.640 4 Ge 0.63915936097423 0.44375278141581 0.93096508947728 72.640 *5 Ge 0.17567207053219 0.00437279121611 0.14697540796245 72.640 6 Ge 0.82432792946781 0.50437279121611 0.35302459203755 72.640 7 Ge 0.82432792946781 0.99562720878389 0.85302459203755 72.640 8 Ge 0.17567207053219 0.49562720878389 0.64697540796245 72.640 *9 Br 0.15651176470509 0.44286184614369 0.45420883137708 79.904 *10 Br 0.72452557936247 0.22669266575214 0.88728291892223 79.904 11 Br 0.27547442063753 0.72669266575214 0.61271708107777 79.904 12 Br 0.27547442063753 0.77330733424786 0.11271708107776 79.904 13 Br 0.72452557936247 0.27330733424786 0.38728291892223 79.904 *14 Br 0.08443862500501 0.31555605379052 0.69904094735331 79.904 15 Br 0.91556137499499 0.81555605379052 0.80095905264669 79.904 16 Br 0.91556137499499 0.68444394620948 0.30095905264669 79.904 17 Br 0.08443862500501 0.18444394620948 0.19904094735331 79.904 *18 Br 0.82029505263396 0.99462855580487 0.33050929220412 79.904 19 Br 0.84348823529491 0.94286184614369 0.04579116862292 79.904 20 Br 0.84348823529491 0.55713815385631 0.54579116862292 79.904 *21 Br 0.19263325954592 0.93815453606616 0.39215699208364 79.904 22 Br 0.80736674045408 0.43815453606616 0.10784300791636 79.904 23 Br 0.80736674045408 0.06184546393384 0.60784300791636 79.904 24 Br 0.19263325954592 0.56184546393384 0.89215699208364 79.904 *25 Br 0.57847734998086 0.84808442926546 0.45906100716615 79.904 26 Br 0.17970494736604 0.49462855580487 0.16949070779588 79.904 27 Br 0.17970494736604 0.00537144419513 0.66949070779588 79.904 28 Br 0.82029505263396 0.50537144419513 0.83050929220412 79.904 *29 Br 0.42926450395457 0.44396012870470 0.70070206799181 79.904 30 Br 0.42152265001914 0.34808442926546 0.04093899283385 79.904 31 Br 0.42152265001914 0.15191557073454 0.54093899283385 79.904 32 Br 0.57847734998086 0.65191557073454 0.95906100716615 79.904 33 Br 0.42926450395457 0.05603987129530 0.20070206799181 79.904 34 Br 0.57073549604544 0.55603987129530 0.29929793200819 79.904 35 Br 0.57073549604544 0.94396012870470 0.79929793200819 79.904 36 Br 0.15651176470509 0.05713815385631 0.95420883137708 79.904 *37 Rb 0.05479905651199 0.17610258640166 0.46597140275079 85.468 *38 Rb 0.38607889001540 0.30845163339636 0.30664924238940 85.468 39 Rb 0.61392110998460 0.80845163339636 0.19335075761060 85.468 40 Rb 0.61392110998460 0.69154836660364 0.69335075761060 85.468 41 Rb 0.38607889001540 0.19154836660364 0.80664924238940 85.468 *42 Rb 0.72153246276984 0.17979820662449 0.13980122096013 85.468 43 Rb 0.27846753723016 0.67979820662449 0.36019877903987 85.468 44 Rb 0.27846753723016 0.82020179337551 0.86019877903987 85.468 45 Rb 0.72153246276984 0.32020179337551 0.63980122096013 85.468 46 Rb 0.05479905651199 0.32389741359834 0.96597140275079 85.468 47 Rb 0.94520094348801 0.82389741359834 0.53402859724921 85.468 48 Rb 0.94520094348801 0.67610258640166 0.03402859724921 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.040247760575923 0.000000000000000 0.000000000000000 b 0.000000000000000 12.620948239999997 0.000000000000000 c -2.838218801251674 0.000000000000000 12.729201340877779 Atomic positions (fractional): *1 Ge 0.63915936097423 0.05624721858419 0.43096508947728 72.640 > 1 2 Ge 0.36084063902577 0.55624721858419 0.06903491052272 72.640 > 2 3 Ge 0.36084063902577 0.94375278141581 0.56903491052272 72.640 > 3 4 Ge 0.63915936097423 0.44375278141581 0.93096508947728 72.640 > 4 *5 Ge 0.17567207053219 0.00437279121611 0.14697540796245 72.640 > 5 6 Ge 0.82432792946781 0.50437279121611 0.35302459203755 72.640 > 6 7 Ge 0.82432792946781 0.99562720878389 0.85302459203755 72.640 > 7 8 Ge 0.17567207053219 0.49562720878389 0.64697540796245 72.640 > 8 *9 Br 0.15651176470509 0.44286184614369 0.45420883137708 79.904 > 9 *10 Br 0.72452557936247 0.22669266575214 0.88728291892223 79.904 > 10 11 Br 0.27547442063753 0.72669266575214 0.61271708107777 79.904 > 11 12 Br 0.27547442063753 0.77330733424786 0.11271708107776 79.904 > 12 13 Br 0.72452557936247 0.27330733424786 0.38728291892223 79.904 > 13 *14 Br 0.08443862500501 0.31555605379052 0.69904094735331 79.904 > 14 15 Br 0.91556137499499 0.81555605379052 0.80095905264669 79.904 > 15 16 Br 0.91556137499499 0.68444394620948 0.30095905264669 79.904 > 16 17 Br 0.08443862500501 0.18444394620948 0.19904094735331 79.904 > 17 *18 Br 0.82029505263396 0.99462855580487 0.33050929220412 79.904 > 18 19 Br 0.84348823529491 0.94286184614369 0.04579116862292 79.904 > 19 20 Br 0.84348823529491 0.55713815385631 0.54579116862292 79.904 > 20 *21 Br 0.19263325954592 0.93815453606616 0.39215699208364 79.904 > 21 22 Br 0.80736674045408 0.43815453606616 0.10784300791636 79.904 > 22 23 Br 0.80736674045408 0.06184546393384 0.60784300791636 79.904 > 23 24 Br 0.19263325954592 0.56184546393384 0.89215699208364 79.904 > 24 *25 Br 0.57847734998086 0.84808442926546 0.45906100716615 79.904 > 25 26 Br 0.17970494736604 0.49462855580487 0.16949070779588 79.904 > 26 27 Br 0.17970494736604 0.00537144419513 0.66949070779588 79.904 > 27 28 Br 0.82029505263396 0.50537144419513 0.83050929220412 79.904 > 28 *29 Br 0.42926450395457 0.44396012870470 0.70070206799181 79.904 > 29 30 Br 0.42152265001914 0.34808442926546 0.04093899283385 79.904 > 30 31 Br 0.42152265001914 0.15191557073454 0.54093899283385 79.904 > 31 32 Br 0.57847734998086 0.65191557073454 0.95906100716615 79.904 > 32 33 Br 0.42926450395457 0.05603987129530 0.20070206799181 79.904 > 33 34 Br 0.57073549604544 0.55603987129530 0.29929793200819 79.904 > 34 35 Br 0.57073549604544 0.94396012870470 0.79929793200819 79.904 > 35 36 Br 0.15651176470509 0.05713815385631 0.95420883137708 79.904 > 36 *37 Rb 0.05479905651199 0.17610258640166 0.46597140275079 85.468 > 37 *38 Rb 0.38607889001540 0.30845163339636 0.30664924238940 85.468 > 38 39 Rb 0.61392110998460 0.80845163339636 0.19335075761060 85.468 > 39 40 Rb 0.61392110998460 0.69154836660364 0.69335075761060 85.468 > 40 41 Rb 0.38607889001540 0.19154836660364 0.80664924238940 85.468 > 41 *42 Rb 0.72153246276984 0.17979820662449 0.13980122096013 85.468 > 42 43 Rb 0.27846753723016 0.67979820662449 0.36019877903987 85.468 > 43 44 Rb 0.27846753723016 0.82020179337551 0.86019877903987 85.468 > 44 45 Rb 0.72153246276984 0.32020179337551 0.63980122096013 85.468 > 45 46 Rb 0.05479905651199 0.32389741359834 0.96597140275079 85.468 > 46 47 Rb 0.94520094348801 0.82389741359834 0.53402859724921 85.468 > 47 48 Rb 0.94520094348801 0.67610258640166 0.03402859724921 85.468 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.080495521151846 0.000000000000000 0.000000000000000 b 0.000000000000000 12.620948239999997 0.000000000000000 c -2.838218801251674 0.000000000000000 12.729201340877779 Atomic positions (fractional): *1 Ge 0.31957968048711 0.05624721858419 0.43096508947728 72.640 > 1 2 Ge 0.81957968048711 0.05624721858419 0.43096508947728 72.640 > 1 3 Ge 0.18042031951289 0.55624721858419 0.06903491052272 72.640 > 2 4 Ge 0.68042031951289 0.55624721858419 0.06903491052272 72.640 > 2 5 Ge 0.18042031951289 0.94375278141581 0.56903491052272 72.640 > 3 6 Ge 0.68042031951289 0.94375278141581 0.56903491052272 72.640 > 3 7 Ge 0.31957968048711 0.44375278141581 0.93096508947728 72.640 > 4 8 Ge 0.81957968048711 0.44375278141581 0.93096508947728 72.640 > 4 *9 Ge 0.08783603526610 0.00437279121611 0.14697540796245 72.640 > 5 10 Ge 0.58783603526609 0.00437279121611 0.14697540796245 72.640 > 5 11 Ge 0.41216396473390 0.50437279121611 0.35302459203755 72.640 > 6 12 Ge 0.91216396473391 0.50437279121611 0.35302459203755 72.640 > 6 13 Ge 0.41216396473390 0.99562720878389 0.85302459203755 72.640 > 7 14 Ge 0.91216396473391 0.99562720878389 0.85302459203755 72.640 > 7 15 Ge 0.08783603526610 0.49562720878389 0.64697540796245 72.640 > 8 16 Ge 0.58783603526609 0.49562720878389 0.64697540796245 72.640 > 8 *17 Br 0.07825588235255 0.44286184614369 0.45420883137708 79.904 > 9 18 Br 0.57825588235255 0.44286184614369 0.45420883137708 79.904 > 9 *19 Br 0.36226278968123 0.22669266575214 0.88728291892223 79.904 > 10 20 Br 0.86226278968123 0.22669266575214 0.88728291892223 79.904 > 10 21 Br 0.13773721031877 0.72669266575214 0.61271708107777 79.904 > 11 22 Br 0.63773721031877 0.72669266575214 0.61271708107777 79.904 > 11 23 Br 0.13773721031877 0.77330733424786 0.11271708107776 79.904 > 12 24 Br 0.63773721031877 0.77330733424786 0.11271708107776 79.904 > 12 25 Br 0.36226278968123 0.27330733424786 0.38728291892223 79.904 > 13 26 Br 0.86226278968123 0.27330733424786 0.38728291892223 79.904 > 13 *27 Br 0.04221931250250 0.31555605379052 0.69904094735331 79.904 > 14 28 Br 0.54221931250250 0.31555605379052 0.69904094735331 79.904 > 14 29 Br 0.45778068749750 0.81555605379052 0.80095905264669 79.904 > 15 30 Br 0.95778068749750 0.81555605379052 0.80095905264669 79.904 > 15 31 Br 0.45778068749750 0.68444394620948 0.30095905264669 79.904 > 16 32 Br 0.95778068749750 0.68444394620948 0.30095905264669 79.904 > 16 33 Br 0.04221931250250 0.18444394620948 0.19904094735331 79.904 > 17 34 Br 0.54221931250250 0.18444394620948 0.19904094735331 79.904 > 17 *35 Br 0.41014752631698 0.99462855580487 0.33050929220412 79.904 > 18 36 Br 0.91014752631698 0.99462855580487 0.33050929220412 79.904 > 18 37 Br 0.42174411764745 0.94286184614369 0.04579116862292 79.904 > 19 38 Br 0.92174411764745 0.94286184614369 0.04579116862292 79.904 > 19 39 Br 0.42174411764745 0.55713815385631 0.54579116862292 79.904 > 20 40 Br 0.92174411764745 0.55713815385631 0.54579116862292 79.904 > 20 *41 Br 0.09631662977296 0.93815453606616 0.39215699208364 79.904 > 21 42 Br 0.59631662977296 0.93815453606616 0.39215699208364 79.904 > 21 43 Br 0.40368337022704 0.43815453606616 0.10784300791636 79.904 > 22 44 Br 0.90368337022704 0.43815453606616 0.10784300791636 79.904 > 22 45 Br 0.40368337022704 0.06184546393384 0.60784300791636 79.904 > 23 46 Br 0.90368337022704 0.06184546393384 0.60784300791636 79.904 > 23 47 Br 0.09631662977296 0.56184546393384 0.89215699208364 79.904 > 24 48 Br 0.59631662977296 0.56184546393384 0.89215699208364 79.904 > 24 *49 Br 0.28923867499043 0.84808442926546 0.45906100716615 79.904 > 25 50 Br 0.78923867499043 0.84808442926546 0.45906100716615 79.904 > 25 51 Br 0.08985247368302 0.49462855580487 0.16949070779588 79.904 > 26 52 Br 0.58985247368302 0.49462855580487 0.16949070779588 79.904 > 26 53 Br 0.08985247368302 0.00537144419513 0.66949070779588 79.904 > 27 54 Br 0.58985247368302 0.00537144419513 0.66949070779588 79.904 > 27 55 Br 0.41014752631698 0.50537144419513 0.83050929220412 79.904 > 28 56 Br 0.91014752631698 0.50537144419513 0.83050929220412 79.904 > 28 *57 Br 0.21463225197728 0.44396012870470 0.70070206799181 79.904 > 29 58 Br 0.71463225197728 0.44396012870470 0.70070206799181 79.904 > 29 59 Br 0.21076132500957 0.34808442926546 0.04093899283385 79.904 > 30 60 Br 0.71076132500957 0.34808442926546 0.04093899283385 79.904 > 30 61 Br 0.21076132500957 0.15191557073454 0.54093899283385 79.904 > 31 62 Br 0.71076132500957 0.15191557073454 0.54093899283385 79.904 > 31 63 Br 0.28923867499043 0.65191557073454 0.95906100716615 79.904 > 32 64 Br 0.78923867499043 0.65191557073454 0.95906100716615 79.904 > 32 65 Br 0.21463225197728 0.05603987129530 0.20070206799181 79.904 > 33 66 Br 0.71463225197728 0.05603987129530 0.20070206799181 79.904 > 33 67 Br 0.28536774802272 0.55603987129530 0.29929793200819 79.904 > 34 68 Br 0.78536774802272 0.55603987129530 0.29929793200819 79.904 > 34 69 Br 0.28536774802272 0.94396012870470 0.79929793200819 79.904 > 35 70 Br 0.78536774802272 0.94396012870470 0.79929793200819 79.904 > 35 71 Br 0.07825588235255 0.05713815385631 0.95420883137708 79.904 > 36 72 Br 0.57825588235255 0.05713815385631 0.95420883137708 79.904 > 36 *73 Rb 0.02739952825599 0.17610258640166 0.46597140275079 85.468 > 37 74 Rb 0.52739952825599 0.17610258640166 0.46597140275079 85.468 > 37 *75 Rb 0.19303944500770 0.30845163339636 0.30664924238940 85.468 > 38 76 Rb 0.69303944500770 0.30845163339636 0.30664924238940 85.468 > 38 77 Rb 0.30696055499230 0.80845163339636 0.19335075761060 85.468 > 39 78 Rb 0.80696055499230 0.80845163339636 0.19335075761060 85.468 > 39 79 Rb 0.30696055499230 0.69154836660364 0.69335075761060 85.468 > 40 80 Rb 0.80696055499230 0.69154836660364 0.69335075761060 85.468 > 40 81 Rb 0.19303944500770 0.19154836660364 0.80664924238940 85.468 > 41 82 Rb 0.69303944500770 0.19154836660364 0.80664924238940 85.468 > 41 *83 Rb 0.36076623138492 0.17979820662449 0.13980122096013 85.468 > 42 84 Rb 0.86076623138492 0.17979820662449 0.13980122096013 85.468 > 42 85 Rb 0.13923376861508 0.67979820662449 0.36019877903987 85.468 > 43 86 Rb 0.63923376861508 0.67979820662449 0.36019877903987 85.468 > 43 87 Rb 0.13923376861508 0.82020179337551 0.86019877903987 85.468 > 44 88 Rb 0.63923376861508 0.82020179337551 0.86019877903987 85.468 > 44 89 Rb 0.36076623138492 0.32020179337551 0.63980122096013 85.468 > 45 90 Rb 0.86076623138492 0.32020179337551 0.63980122096013 85.468 > 45 91 Rb 0.02739952825599 0.32389741359834 0.96597140275079 85.468 > 46 92 Rb 0.52739952825599 0.32389741359834 0.96597140275079 85.468 > 46 93 Rb 0.47260047174401 0.82389741359834 0.53402859724921 85.468 > 47 94 Rb 0.97260047174401 0.82389741359834 0.53402859724921 85.468 > 47 95 Rb 0.47260047174401 0.67610258640166 0.03402859724921 85.468 > 48 96 Rb 0.97260047174401 0.67610258640166 0.03402859724921 85.468 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7796201 0.0000000 0.0964346 0.0000000 4.0026631 0.0000000 0.0964321 0.0000000 3.9743575 -------------------------- Born effective charges -------------------------- 1 Ge 2.8197784 0.3701891 -0.1119275 0.3515560 2.9752276 -0.0719691 -0.1868472 -0.0192654 2.8925964 2 Ge 2.8197784 -0.3701891 -0.1119275 -0.3515560 2.9752276 0.0719691 -0.1868472 0.0192654 2.8925964 3 Ge 2.8197784 0.3701891 -0.1119275 0.3515560 2.9752276 -0.0719691 -0.1868472 -0.0192654 2.8925964 4 Ge 2.8197784 -0.3701891 -0.1119275 -0.3515560 2.9752276 0.0719691 -0.1868472 0.0192654 2.8925964 5 Ge 2.6252562 -0.5734343 0.4288358 -0.4639211 2.8880434 0.1569518 0.5763319 0.1871050 3.1799696 6 Ge 2.6252562 0.5734343 0.4288358 0.4639211 2.8880434 -0.1569518 0.5763319 -0.1871050 3.1799696 7 Ge 2.6252562 -0.5734343 0.4288358 -0.4639211 2.8880434 0.1569518 0.5763319 0.1871050 3.1799696 8 Ge 2.6252562 0.5734343 0.4288358 0.4639211 2.8880434 -0.1569518 0.5763319 -0.1871050 3.1799696 9 Br -0.9651231 0.0373547 -0.2284274 0.1466061 -0.8234762 -0.3290246 0.0561306 -0.5064964 -2.3206661 10 Br -1.0620857 0.5152506 0.0598288 0.6816586 -2.5360503 -0.2815977 0.1106117 -0.3836468 -0.9802035 11 Br -1.0620857 -0.5152506 0.0598288 -0.6816586 -2.5360503 0.2815977 0.1106117 0.3836468 -0.9802035 12 Br -1.0620857 0.5152506 0.0598288 0.6816586 -2.5360503 -0.2815977 0.1106117 -0.3836468 -0.9802035 13 Br -1.0620857 -0.5152506 0.0598288 -0.6816586 -2.5360503 0.2815977 0.1106117 0.3836468 -0.9802035 14 Br -1.0973384 -0.6942703 0.1905510 -0.6209670 -2.0150780 0.3750645 0.1487827 0.3605132 -0.8976422 15 Br -1.0973384 0.6942703 0.1905510 0.6209670 -2.0150780 -0.3750645 0.1487827 -0.3605132 -0.8976422 16 Br -1.0973384 -0.6942703 0.1905510 -0.6209670 -2.0150780 0.3750645 0.1487827 0.3605132 -0.8976422 17 Br -1.0973384 0.6942703 0.1905510 0.6209670 -2.0150780 -0.3750645 0.1487827 -0.3605132 -0.8976422 18 Br -1.6458805 0.2738948 0.5359424 0.2923437 -0.8508356 -0.2052164 0.6421593 -0.2341211 -1.2288792 19 Br -0.9651231 -0.0373547 -0.2284274 -0.1466061 -0.8234762 0.3290246 0.0561306 0.5064964 -2.3206661 20 Br -0.9651231 0.0373547 -0.2284274 0.1466061 -0.8234762 -0.3290246 0.0561306 -0.5064964 -2.3206661 21 Br -0.8919001 -0.0012600 -0.6133073 -0.0038848 -0.6615256 0.0525113 -0.6307359 0.0180676 -2.3513342 22 Br -0.8919001 0.0012600 -0.6133073 0.0038848 -0.6615256 -0.0525113 -0.6307359 -0.0180676 -2.3513342 23 Br -0.8919001 -0.0012600 -0.6133073 -0.0038848 -0.6615256 0.0525113 -0.6307359 0.0180676 -2.3513342 24 Br -0.8919001 0.0012600 -0.6133073 0.0038848 -0.6615256 -0.0525113 -0.6307359 -0.0180676 -2.3513342 25 Br -1.4258198 -0.3644499 0.4500905 -0.2592829 -2.0988912 0.1339388 0.3569525 0.1206295 -0.8731671 26 Br -1.6458805 -0.2738948 0.5359424 -0.2923437 -0.8508356 0.2052164 0.6421593 0.2341211 -1.2288792 27 Br -1.6458805 0.2738948 0.5359424 0.2923437 -0.8508356 -0.2052164 0.6421593 -0.2341211 -1.2288792 28 Br -1.6458805 -0.2738948 0.5359424 -0.2923437 -0.8508356 0.2052164 0.6421593 0.2341211 -1.2288792 29 Br -2.1299655 0.4034844 -0.6562255 0.3595991 -0.7961597 0.1323406 -1.0414575 0.2843653 -1.0934454 30 Br -1.4258198 0.3644499 0.4500905 0.2592829 -2.0988912 -0.1339388 0.3569525 -0.1206295 -0.8731671 31 Br -1.4258198 -0.3644499 0.4500905 -0.2592829 -2.0988912 0.1339388 0.3569525 0.1206295 -0.8731671 32 Br -1.4258198 0.3644499 0.4500905 0.2592829 -2.0988912 -0.1339388 0.3569525 -0.1206295 -0.8731671 33 Br -2.1299655 -0.4034844 -0.6562255 -0.3595991 -0.7961597 -0.1323406 -1.0414575 -0.2843653 -1.0934454 34 Br -2.1299655 0.4034844 -0.6562255 0.3595991 -0.7961597 0.1323406 -1.0414575 0.2843653 -1.0934454 35 Br -2.1299655 -0.4034844 -0.6562255 -0.3595991 -0.7961597 -0.1323406 -1.0414575 -0.2843653 -1.0934454 36 Br -0.9651231 -0.0373547 -0.2284274 -0.1466061 -0.8234762 0.3290246 0.0561306 0.5064964 -2.3206661 37 Rb 1.3887421 -0.0262956 0.1270821 -0.1376454 1.2879940 0.1827115 0.0532622 0.0692336 1.0823929 38 Rb 1.1271107 0.0954951 -0.0434952 0.0275270 1.3986293 -0.2657354 0.0379221 -0.0934150 1.2743125 39 Rb 1.1271107 -0.0954951 -0.0434952 -0.0275270 1.3986293 0.2657354 0.0379221 0.0934150 1.2743125 40 Rb 1.1271107 0.0954951 -0.0434952 0.0275270 1.3986293 -0.2657354 0.0379221 -0.0934150 1.2743125 41 Rb 1.1271107 -0.0954951 -0.0434952 -0.0275270 1.3986293 0.2657354 0.0379221 0.0934150 1.2743125 42 Rb 1.2572258 -0.0099978 -0.1389476 -0.1943327 1.2321224 -0.2487106 -0.1231124 -0.1294814 1.3160662 43 Rb 1.2572258 0.0099978 -0.1389476 0.1943327 1.2321224 0.2487106 -0.1231124 0.1294814 1.3160662 44 Rb 1.2572258 -0.0099978 -0.1389476 -0.1943327 1.2321224 -0.2487106 -0.1231124 -0.1294814 1.3160662 45 Rb 1.2572258 0.0099978 -0.1389476 0.1943327 1.2321224 0.2487106 -0.1231124 0.1294814 1.3160662 46 Rb 1.3887421 0.0262956 0.1270821 0.1376454 1.2879940 -0.1827115 0.0532622 -0.0692336 1.0823929 47 Rb 1.3887421 -0.0262956 0.1270821 -0.1376454 1.2879940 0.1827115 0.0532622 0.0692336 1.0823929 48 Rb 1.3887421 0.0262956 0.1270821 0.1376454 1.2879940 -0.1827115 0.0532622 -0.0692336 1.0823929 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5328 Number of blocks in projector: 5328 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 66 (1) Compute compressed projector. (1) Use standard solver. (1) 42 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 66 (1) Compute compressed projector. (1) Use standard solver. (1) 42 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1152 / 1152 (1) 143 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. Tree of FC basis block matrices: - (5328, 5221), data: False |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (1152, 1129), data: False |-- (1152, 28), data: (1152, 51) @ (51, 28) |-- (152, 143), data: True |-- (500, 481), data: False |-- (500, 15), data: (500, 34) @ (34, 15) |-- (250, 235), data: True |-- (250, 231), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (1152, 1128), data: False |-- (1152, 42), data: (1152, 66) @ (66, 42) |-- (152, 128), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (1152, 1128), data: False |-- (1152, 42), data: (1152, 66) @ (66, 42) |-- (152, 128), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1440 - Time: 1.215 Solver_block: 200 / 1440 - Time: 1.059 Solver_block: 300 / 1440 - Time: 1.063 Solver_block: 400 / 1440 - Time: 1.057 Solver_block: 500 / 1440 - Time: 1.065 Solver_block: 600 / 1440 - Time: 1.066 Solver_block: 700 / 1440 - Time: 1.063 Solver_block: 800 / 1440 - Time: 1.070 Solver_block: 900 / 1440 - Time: 1.059 Solver_block: 1000 / 1440 - Time: 1.064 Solver_block: 1100 / 1440 - Time: 1.061 Solver_block: 1200 / 1440 - Time: 1.061 Solver_block: 1300 / 1440 - Time: 1.058 Solver_block: 1400 / 1440 - Time: 1.057 Solver_block: 1440 / 1440 - Time: 0.509 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.957 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5328 Number of blocks in projector: 5328 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 66 (1) Compute compressed projector. (1) Use standard solver. (1) 42 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 66 (1) Compute compressed projector. (1) Use standard solver. (1) 42 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1152 / 1152 (1) 143 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. Tree of FC basis block matrices: - (5328, 5221), data: False |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (1152, 1129), data: False |-- (1152, 28), data: (1152, 51) @ (51, 28) |-- (152, 143), data: True |-- (500, 481), data: False |-- (500, 15), data: (500, 34) @ (34, 15) |-- (250, 235), data: True |-- (250, 231), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (1152, 1128), data: False |-- (1152, 42), data: (1152, 66) @ (66, 42) |-- (152, 128), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (1152, 1128), data: False |-- (1152, 42), data: (1152, 66) @ (66, 42) |-- (152, 128), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:23:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:23:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.040247760575923 0.000000000000000 0.000000000000000 b 0.000000000000000 12.620948239999997 0.000000000000000 c -2.838218801251674 0.000000000000000 12.729201340877779 Atomic positions (fractional): 1 Ge 0.63915936097423 0.05624721858419 0.43096508947728 72.640 2 Ge 0.36084063902577 0.55624721858419 0.06903491052272 72.640 3 Ge 0.36084063902577 0.94375278141581 0.56903491052272 72.640 4 Ge 0.63915936097423 0.44375278141581 0.93096508947728 72.640 5 Ge 0.17567207053219 0.00437279121611 0.14697540796245 72.640 6 Ge 0.82432792946781 0.50437279121611 0.35302459203755 72.640 7 Ge 0.82432792946781 0.99562720878389 0.85302459203755 72.640 8 Ge 0.17567207053219 0.49562720878389 0.64697540796245 72.640 9 Br 0.15651176470509 0.44286184614369 0.45420883137708 79.904 10 Br 0.72452557936247 0.22669266575214 0.88728291892223 79.904 11 Br 0.27547442063753 0.72669266575214 0.61271708107777 79.904 12 Br 0.27547442063753 0.77330733424786 0.11271708107776 79.904 13 Br 0.72452557936247 0.27330733424786 0.38728291892223 79.904 14 Br 0.08443862500501 0.31555605379052 0.69904094735331 79.904 15 Br 0.91556137499499 0.81555605379052 0.80095905264669 79.904 16 Br 0.91556137499499 0.68444394620948 0.30095905264669 79.904 17 Br 0.08443862500501 0.18444394620948 0.19904094735331 79.904 18 Br 0.82029505263396 0.99462855580487 0.33050929220412 79.904 19 Br 0.84348823529491 0.94286184614369 0.04579116862292 79.904 20 Br 0.84348823529491 0.55713815385631 0.54579116862292 79.904 21 Br 0.19263325954592 0.93815453606616 0.39215699208364 79.904 22 Br 0.80736674045408 0.43815453606616 0.10784300791636 79.904 23 Br 0.80736674045408 0.06184546393384 0.60784300791636 79.904 24 Br 0.19263325954592 0.56184546393384 0.89215699208364 79.904 25 Br 0.57847734998086 0.84808442926546 0.45906100716615 79.904 26 Br 0.17970494736604 0.49462855580487 0.16949070779588 79.904 27 Br 0.17970494736604 0.00537144419513 0.66949070779588 79.904 28 Br 0.82029505263396 0.50537144419513 0.83050929220412 79.904 29 Br 0.42926450395457 0.44396012870470 0.70070206799181 79.904 30 Br 0.42152265001914 0.34808442926546 0.04093899283385 79.904 31 Br 0.42152265001914 0.15191557073454 0.54093899283385 79.904 32 Br 0.57847734998086 0.65191557073454 0.95906100716615 79.904 33 Br 0.42926450395457 0.05603987129530 0.20070206799181 79.904 34 Br 0.57073549604544 0.55603987129530 0.29929793200819 79.904 35 Br 0.57073549604544 0.94396012870470 0.79929793200819 79.904 36 Br 0.15651176470509 0.05713815385631 0.95420883137708 79.904 37 Rb 0.05479905651199 0.17610258640166 0.46597140275079 85.468 38 Rb 0.38607889001540 0.30845163339636 0.30664924238940 85.468 39 Rb 0.61392110998460 0.80845163339636 0.19335075761060 85.468 40 Rb 0.61392110998460 0.69154836660364 0.69335075761060 85.468 41 Rb 0.38607889001540 0.19154836660364 0.80664924238940 85.468 42 Rb 0.72153246276984 0.17979820662449 0.13980122096013 85.468 43 Rb 0.27846753723016 0.67979820662449 0.36019877903987 85.468 44 Rb 0.27846753723016 0.82020179337551 0.86019877903987 85.468 45 Rb 0.72153246276984 0.32020179337551 0.63980122096013 85.468 46 Rb 0.05479905651199 0.32389741359834 0.96597140275079 85.468 47 Rb 0.94520094348801 0.82389741359834 0.53402859724921 85.468 48 Rb 0.94520094348801 0.67610258640166 0.03402859724921 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.080495521151846 0.000000000000000 0.000000000000000 b 0.000000000000000 12.620948239999997 0.000000000000000 c -2.838218801251674 0.000000000000000 12.729201340877779 Atomic positions (fractional): 1 Ge 0.31957968048711 0.05624721858419 0.43096508947728 72.640 > 1 2 Ge 0.81957968048711 0.05624721858419 0.43096508947728 72.640 > 1 3 Ge 0.18042031951289 0.55624721858419 0.06903491052272 72.640 > 3 4 Ge 0.68042031951289 0.55624721858419 0.06903491052272 72.640 > 3 5 Ge 0.18042031951289 0.94375278141581 0.56903491052272 72.640 > 5 6 Ge 0.68042031951289 0.94375278141581 0.56903491052272 72.640 > 5 7 Ge 0.31957968048711 0.44375278141581 0.93096508947728 72.640 > 7 8 Ge 0.81957968048711 0.44375278141581 0.93096508947728 72.640 > 7 9 Ge 0.08783603526610 0.00437279121611 0.14697540796245 72.640 > 9 10 Ge 0.58783603526609 0.00437279121611 0.14697540796245 72.640 > 9 11 Ge 0.41216396473390 0.50437279121611 0.35302459203755 72.640 > 11 12 Ge 0.91216396473391 0.50437279121611 0.35302459203755 72.640 > 11 13 Ge 0.41216396473390 0.99562720878389 0.85302459203755 72.640 > 13 14 Ge 0.91216396473391 0.99562720878389 0.85302459203755 72.640 > 13 15 Ge 0.08783603526610 0.49562720878389 0.64697540796245 72.640 > 15 16 Ge 0.58783603526609 0.49562720878389 0.64697540796245 72.640 > 15 17 Br 0.07825588235255 0.44286184614369 0.45420883137708 79.904 > 17 18 Br 0.57825588235255 0.44286184614369 0.45420883137708 79.904 > 17 19 Br 0.36226278968123 0.22669266575214 0.88728291892223 79.904 > 19 20 Br 0.86226278968123 0.22669266575214 0.88728291892223 79.904 > 19 21 Br 0.13773721031877 0.72669266575214 0.61271708107777 79.904 > 21 22 Br 0.63773721031877 0.72669266575214 0.61271708107777 79.904 > 21 23 Br 0.13773721031877 0.77330733424786 0.11271708107776 79.904 > 23 24 Br 0.63773721031877 0.77330733424786 0.11271708107776 79.904 > 23 25 Br 0.36226278968123 0.27330733424786 0.38728291892223 79.904 > 25 26 Br 0.86226278968123 0.27330733424786 0.38728291892223 79.904 > 25 27 Br 0.04221931250250 0.31555605379052 0.69904094735331 79.904 > 27 28 Br 0.54221931250250 0.31555605379052 0.69904094735331 79.904 > 27 29 Br 0.45778068749750 0.81555605379052 0.80095905264669 79.904 > 29 30 Br 0.95778068749750 0.81555605379052 0.80095905264669 79.904 > 29 31 Br 0.45778068749750 0.68444394620948 0.30095905264669 79.904 > 31 32 Br 0.95778068749750 0.68444394620948 0.30095905264669 79.904 > 31 33 Br 0.04221931250250 0.18444394620948 0.19904094735331 79.904 > 33 34 Br 0.54221931250250 0.18444394620948 0.19904094735331 79.904 > 33 35 Br 0.41014752631698 0.99462855580487 0.33050929220412 79.904 > 35 36 Br 0.91014752631698 0.99462855580487 0.33050929220412 79.904 > 35 37 Br 0.42174411764745 0.94286184614369 0.04579116862292 79.904 > 37 38 Br 0.92174411764745 0.94286184614369 0.04579116862292 79.904 > 37 39 Br 0.42174411764745 0.55713815385631 0.54579116862292 79.904 > 39 40 Br 0.92174411764745 0.55713815385631 0.54579116862292 79.904 > 39 41 Br 0.09631662977296 0.93815453606616 0.39215699208364 79.904 > 41 42 Br 0.59631662977296 0.93815453606616 0.39215699208364 79.904 > 41 43 Br 0.40368337022704 0.43815453606616 0.10784300791636 79.904 > 43 44 Br 0.90368337022704 0.43815453606616 0.10784300791636 79.904 > 43 45 Br 0.40368337022704 0.06184546393384 0.60784300791636 79.904 > 45 46 Br 0.90368337022704 0.06184546393384 0.60784300791636 79.904 > 45 47 Br 0.09631662977296 0.56184546393384 0.89215699208364 79.904 > 47 48 Br 0.59631662977296 0.56184546393384 0.89215699208364 79.904 > 47 49 Br 0.28923867499043 0.84808442926546 0.45906100716615 79.904 > 49 50 Br 0.78923867499043 0.84808442926546 0.45906100716615 79.904 > 49 51 Br 0.08985247368302 0.49462855580487 0.16949070779588 79.904 > 51 52 Br 0.58985247368302 0.49462855580487 0.16949070779588 79.904 > 51 53 Br 0.08985247368302 0.00537144419513 0.66949070779588 79.904 > 53 54 Br 0.58985247368302 0.00537144419513 0.66949070779588 79.904 > 53 55 Br 0.41014752631698 0.50537144419513 0.83050929220412 79.904 > 55 56 Br 0.91014752631698 0.50537144419513 0.83050929220412 79.904 > 55 57 Br 0.21463225197728 0.44396012870470 0.70070206799181 79.904 > 57 58 Br 0.71463225197728 0.44396012870470 0.70070206799181 79.904 > 57 59 Br 0.21076132500957 0.34808442926546 0.04093899283385 79.904 > 59 60 Br 0.71076132500957 0.34808442926546 0.04093899283385 79.904 > 59 61 Br 0.21076132500957 0.15191557073454 0.54093899283385 79.904 > 61 62 Br 0.71076132500957 0.15191557073454 0.54093899283385 79.904 > 61 63 Br 0.28923867499043 0.65191557073454 0.95906100716615 79.904 > 63 64 Br 0.78923867499043 0.65191557073454 0.95906100716615 79.904 > 63 65 Br 0.21463225197728 0.05603987129530 0.20070206799181 79.904 > 65 66 Br 0.71463225197728 0.05603987129530 0.20070206799181 79.904 > 65 67 Br 0.28536774802272 0.55603987129530 0.29929793200819 79.904 > 67 68 Br 0.78536774802272 0.55603987129530 0.29929793200819 79.904 > 67 69 Br 0.28536774802272 0.94396012870470 0.79929793200819 79.904 > 69 70 Br 0.78536774802272 0.94396012870470 0.79929793200819 79.904 > 69 71 Br 0.07825588235255 0.05713815385631 0.95420883137708 79.904 > 71 72 Br 0.57825588235255 0.05713815385631 0.95420883137708 79.904 > 71 73 Rb 0.02739952825599 0.17610258640166 0.46597140275079 85.468 > 73 74 Rb 0.52739952825599 0.17610258640166 0.46597140275079 85.468 > 73 75 Rb 0.19303944500770 0.30845163339636 0.30664924238940 85.468 > 75 76 Rb 0.69303944500770 0.30845163339636 0.30664924238940 85.468 > 75 77 Rb 0.30696055499230 0.80845163339636 0.19335075761060 85.468 > 77 78 Rb 0.80696055499230 0.80845163339636 0.19335075761060 85.468 > 77 79 Rb 0.30696055499230 0.69154836660364 0.69335075761060 85.468 > 79 80 Rb 0.80696055499230 0.69154836660364 0.69335075761060 85.468 > 79 81 Rb 0.19303944500770 0.19154836660364 0.80664924238940 85.468 > 81 82 Rb 0.69303944500770 0.19154836660364 0.80664924238940 85.468 > 81 83 Rb 0.36076623138492 0.17979820662449 0.13980122096013 85.468 > 83 84 Rb 0.86076623138492 0.17979820662449 0.13980122096013 85.468 > 83 85 Rb 0.13923376861508 0.67979820662449 0.36019877903987 85.468 > 85 86 Rb 0.63923376861508 0.67979820662449 0.36019877903987 85.468 > 85 87 Rb 0.13923376861508 0.82020179337551 0.86019877903987 85.468 > 87 88 Rb 0.63923376861508 0.82020179337551 0.86019877903987 85.468 > 87 89 Rb 0.36076623138492 0.32020179337551 0.63980122096013 85.468 > 89 90 Rb 0.86076623138492 0.32020179337551 0.63980122096013 85.468 > 89 91 Rb 0.02739952825599 0.32389741359834 0.96597140275079 85.468 > 91 92 Rb 0.52739952825599 0.32389741359834 0.96597140275079 85.468 > 91 93 Rb 0.47260047174401 0.82389741359834 0.53402859724921 85.468 > 93 94 Rb 0.97260047174401 0.82389741359834 0.53402859724921 85.468 > 93 95 Rb 0.47260047174401 0.67610258640166 0.03402859724921 85.468 > 95 96 Rb 0.97260047174401 0.67610258640166 0.03402859724921 85.468 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7796201 0.0000000 0.0964346 0.0000000 4.0026631 0.0000000 0.0964321 0.0000000 3.9743575 -------------------------- Born effective charges -------------------------- 1 Ge 2.8197784 0.3701891 -0.1119275 0.3515560 2.9752276 -0.0719691 -0.1868472 -0.0192654 2.8925964 2 Ge 2.8197784 -0.3701891 -0.1119275 -0.3515560 2.9752276 0.0719691 -0.1868472 0.0192654 2.8925964 3 Ge 2.8197784 0.3701891 -0.1119275 0.3515560 2.9752276 -0.0719691 -0.1868472 -0.0192654 2.8925964 4 Ge 2.8197784 -0.3701891 -0.1119275 -0.3515560 2.9752276 0.0719691 -0.1868472 0.0192654 2.8925964 5 Ge 2.6252562 -0.5734343 0.4288358 -0.4639211 2.8880434 0.1569518 0.5763319 0.1871050 3.1799696 6 Ge 2.6252562 0.5734343 0.4288358 0.4639211 2.8880434 -0.1569518 0.5763319 -0.1871050 3.1799696 7 Ge 2.6252562 -0.5734343 0.4288358 -0.4639211 2.8880434 0.1569518 0.5763319 0.1871050 3.1799696 8 Ge 2.6252562 0.5734343 0.4288358 0.4639211 2.8880434 -0.1569518 0.5763319 -0.1871050 3.1799696 9 Br -0.9651231 0.0373547 -0.2284274 0.1466061 -0.8234762 -0.3290246 0.0561306 -0.5064964 -2.3206661 10 Br -1.0620857 0.5152506 0.0598288 0.6816586 -2.5360503 -0.2815977 0.1106117 -0.3836468 -0.9802035 11 Br -1.0620857 -0.5152506 0.0598288 -0.6816586 -2.5360503 0.2815977 0.1106117 0.3836468 -0.9802035 12 Br -1.0620857 0.5152506 0.0598288 0.6816586 -2.5360503 -0.2815977 0.1106117 -0.3836468 -0.9802035 13 Br -1.0620857 -0.5152506 0.0598288 -0.6816586 -2.5360503 0.2815977 0.1106117 0.3836468 -0.9802035 14 Br -1.0973384 -0.6942703 0.1905510 -0.6209670 -2.0150780 0.3750645 0.1487827 0.3605132 -0.8976422 15 Br -1.0973384 0.6942703 0.1905510 0.6209670 -2.0150780 -0.3750645 0.1487827 -0.3605132 -0.8976422 16 Br -1.0973384 -0.6942703 0.1905510 -0.6209670 -2.0150780 0.3750645 0.1487827 0.3605132 -0.8976422 17 Br -1.0973384 0.6942703 0.1905510 0.6209670 -2.0150780 -0.3750645 0.1487827 -0.3605132 -0.8976422 18 Br -1.6458805 0.2738948 0.5359424 0.2923437 -0.8508356 -0.2052164 0.6421593 -0.2341211 -1.2288792 19 Br -0.9651231 -0.0373547 -0.2284274 -0.1466061 -0.8234762 0.3290246 0.0561306 0.5064964 -2.3206661 20 Br -0.9651231 0.0373547 -0.2284274 0.1466061 -0.8234762 -0.3290246 0.0561306 -0.5064964 -2.3206661 21 Br -0.8919001 -0.0012600 -0.6133073 -0.0038848 -0.6615256 0.0525113 -0.6307359 0.0180676 -2.3513342 22 Br -0.8919001 0.0012600 -0.6133073 0.0038848 -0.6615256 -0.0525113 -0.6307359 -0.0180676 -2.3513342 23 Br -0.8919001 -0.0012600 -0.6133073 -0.0038848 -0.6615256 0.0525113 -0.6307359 0.0180676 -2.3513342 24 Br -0.8919001 0.0012600 -0.6133073 0.0038848 -0.6615256 -0.0525113 -0.6307359 -0.0180676 -2.3513342 25 Br -1.4258198 -0.3644499 0.4500905 -0.2592829 -2.0988912 0.1339388 0.3569525 0.1206295 -0.8731671 26 Br -1.6458805 -0.2738948 0.5359424 -0.2923437 -0.8508356 0.2052164 0.6421593 0.2341211 -1.2288792 27 Br -1.6458805 0.2738948 0.5359424 0.2923437 -0.8508356 -0.2052164 0.6421593 -0.2341211 -1.2288792 28 Br -1.6458805 -0.2738948 0.5359424 -0.2923437 -0.8508356 0.2052164 0.6421593 0.2341211 -1.2288792 29 Br -2.1299655 0.4034844 -0.6562255 0.3595991 -0.7961597 0.1323406 -1.0414575 0.2843653 -1.0934454 30 Br -1.4258198 0.3644499 0.4500905 0.2592829 -2.0988912 -0.1339388 0.3569525 -0.1206295 -0.8731671 31 Br -1.4258198 -0.3644499 0.4500905 -0.2592829 -2.0988912 0.1339388 0.3569525 0.1206295 -0.8731671 32 Br -1.4258198 0.3644499 0.4500905 0.2592829 -2.0988912 -0.1339388 0.3569525 -0.1206295 -0.8731671 33 Br -2.1299655 -0.4034844 -0.6562255 -0.3595991 -0.7961597 -0.1323406 -1.0414575 -0.2843653 -1.0934454 34 Br -2.1299655 0.4034844 -0.6562255 0.3595991 -0.7961597 0.1323406 -1.0414575 0.2843653 -1.0934454 35 Br -2.1299655 -0.4034844 -0.6562255 -0.3595991 -0.7961597 -0.1323406 -1.0414575 -0.2843653 -1.0934454 36 Br -0.9651231 -0.0373547 -0.2284274 -0.1466061 -0.8234762 0.3290246 0.0561306 0.5064964 -2.3206661 37 Rb 1.3887421 -0.0262956 0.1270821 -0.1376454 1.2879940 0.1827115 0.0532622 0.0692336 1.0823929 38 Rb 1.1271107 0.0954951 -0.0434952 0.0275270 1.3986293 -0.2657354 0.0379221 -0.0934150 1.2743125 39 Rb 1.1271107 -0.0954951 -0.0434952 -0.0275270 1.3986293 0.2657354 0.0379221 0.0934150 1.2743125 40 Rb 1.1271107 0.0954951 -0.0434952 0.0275270 1.3986293 -0.2657354 0.0379221 -0.0934150 1.2743125 41 Rb 1.1271107 -0.0954951 -0.0434952 -0.0275270 1.3986293 0.2657354 0.0379221 0.0934150 1.2743125 42 Rb 1.2572258 -0.0099978 -0.1389476 -0.1943327 1.2321224 -0.2487106 -0.1231124 -0.1294814 1.3160662 43 Rb 1.2572258 0.0099978 -0.1389476 0.1943327 1.2321224 0.2487106 -0.1231124 0.1294814 1.3160662 44 Rb 1.2572258 -0.0099978 -0.1389476 -0.1943327 1.2321224 -0.2487106 -0.1231124 -0.1294814 1.3160662 45 Rb 1.2572258 0.0099978 -0.1389476 0.1943327 1.2321224 0.2487106 -0.1231124 0.1294814 1.3160662 46 Rb 1.3887421 0.0262956 0.1270821 0.1376454 1.2879940 -0.1827115 0.0532622 -0.0692336 1.0823929 47 Rb 1.3887421 -0.0262956 0.1270821 -0.1376454 1.2879940 0.1827115 0.0532622 0.0692336 1.0823929 48 Rb 1.3887421 0.0262956 0.1270821 0.1376454 1.2879940 -0.1827115 0.0532622 -0.0692336 1.0823929 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 75, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Computing fc3[ 83, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0022 0.0000 0.0098] [ 0.0022 0.0000 -0.0098] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:24:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:24:23]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.040247760575923 0.000000000000000 0.000000000000000 b 0.000000000000000 12.620948239999997 0.000000000000000 c -2.838218801251674 0.000000000000000 12.729201340877779 Atomic positions (fractional): 1 Ge 0.63915936097423 0.05624721858419 0.43096508947728 72.640 2 Ge 0.36084063902577 0.55624721858419 0.06903491052272 72.640 3 Ge 0.36084063902577 0.94375278141581 0.56903491052272 72.640 4 Ge 0.63915936097423 0.44375278141581 0.93096508947728 72.640 5 Ge 0.17567207053219 0.00437279121611 0.14697540796245 72.640 6 Ge 0.82432792946781 0.50437279121611 0.35302459203755 72.640 7 Ge 0.82432792946781 0.99562720878389 0.85302459203755 72.640 8 Ge 0.17567207053219 0.49562720878389 0.64697540796245 72.640 9 Br 0.15651176470509 0.44286184614369 0.45420883137708 79.904 10 Br 0.72452557936247 0.22669266575214 0.88728291892223 79.904 11 Br 0.27547442063753 0.72669266575214 0.61271708107777 79.904 12 Br 0.27547442063753 0.77330733424786 0.11271708107776 79.904 13 Br 0.72452557936247 0.27330733424786 0.38728291892223 79.904 14 Br 0.08443862500501 0.31555605379052 0.69904094735331 79.904 15 Br 0.91556137499499 0.81555605379052 0.80095905264669 79.904 16 Br 0.91556137499499 0.68444394620948 0.30095905264669 79.904 17 Br 0.08443862500501 0.18444394620948 0.19904094735331 79.904 18 Br 0.82029505263396 0.99462855580487 0.33050929220412 79.904 19 Br 0.84348823529491 0.94286184614369 0.04579116862292 79.904 20 Br 0.84348823529491 0.55713815385631 0.54579116862292 79.904 21 Br 0.19263325954592 0.93815453606616 0.39215699208364 79.904 22 Br 0.80736674045408 0.43815453606616 0.10784300791636 79.904 23 Br 0.80736674045408 0.06184546393384 0.60784300791636 79.904 24 Br 0.19263325954592 0.56184546393384 0.89215699208364 79.904 25 Br 0.57847734998086 0.84808442926546 0.45906100716615 79.904 26 Br 0.17970494736604 0.49462855580487 0.16949070779588 79.904 27 Br 0.17970494736604 0.00537144419513 0.66949070779588 79.904 28 Br 0.82029505263396 0.50537144419513 0.83050929220412 79.904 29 Br 0.42926450395457 0.44396012870470 0.70070206799181 79.904 30 Br 0.42152265001914 0.34808442926546 0.04093899283385 79.904 31 Br 0.42152265001914 0.15191557073454 0.54093899283385 79.904 32 Br 0.57847734998086 0.65191557073454 0.95906100716615 79.904 33 Br 0.42926450395457 0.05603987129530 0.20070206799181 79.904 34 Br 0.57073549604544 0.55603987129530 0.29929793200819 79.904 35 Br 0.57073549604544 0.94396012870470 0.79929793200819 79.904 36 Br 0.15651176470509 0.05713815385631 0.95420883137708 79.904 37 Rb 0.05479905651199 0.17610258640166 0.46597140275079 85.468 38 Rb 0.38607889001540 0.30845163339636 0.30664924238940 85.468 39 Rb 0.61392110998460 0.80845163339636 0.19335075761060 85.468 40 Rb 0.61392110998460 0.69154836660364 0.69335075761060 85.468 41 Rb 0.38607889001540 0.19154836660364 0.80664924238940 85.468 42 Rb 0.72153246276984 0.17979820662449 0.13980122096013 85.468 43 Rb 0.27846753723016 0.67979820662449 0.36019877903987 85.468 44 Rb 0.27846753723016 0.82020179337551 0.86019877903987 85.468 45 Rb 0.72153246276984 0.32020179337551 0.63980122096013 85.468 46 Rb 0.05479905651199 0.32389741359834 0.96597140275079 85.468 47 Rb 0.94520094348801 0.82389741359834 0.53402859724921 85.468 48 Rb 0.94520094348801 0.67610258640166 0.03402859724921 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.080495521151846 0.000000000000000 0.000000000000000 b 0.000000000000000 12.620948239999997 0.000000000000000 c -2.838218801251674 0.000000000000000 12.729201340877779 Atomic positions (fractional): 1 Ge 0.31957968048711 0.05624721858419 0.43096508947728 72.640 > 1 2 Ge 0.81957968048711 0.05624721858419 0.43096508947728 72.640 > 1 3 Ge 0.18042031951289 0.55624721858419 0.06903491052272 72.640 > 3 4 Ge 0.68042031951289 0.55624721858419 0.06903491052272 72.640 > 3 5 Ge 0.18042031951289 0.94375278141581 0.56903491052272 72.640 > 5 6 Ge 0.68042031951289 0.94375278141581 0.56903491052272 72.640 > 5 7 Ge 0.31957968048711 0.44375278141581 0.93096508947728 72.640 > 7 8 Ge 0.81957968048711 0.44375278141581 0.93096508947728 72.640 > 7 9 Ge 0.08783603526610 0.00437279121611 0.14697540796245 72.640 > 9 10 Ge 0.58783603526609 0.00437279121611 0.14697540796245 72.640 > 9 11 Ge 0.41216396473390 0.50437279121611 0.35302459203755 72.640 > 11 12 Ge 0.91216396473391 0.50437279121611 0.35302459203755 72.640 > 11 13 Ge 0.41216396473390 0.99562720878389 0.85302459203755 72.640 > 13 14 Ge 0.91216396473391 0.99562720878389 0.85302459203755 72.640 > 13 15 Ge 0.08783603526610 0.49562720878389 0.64697540796245 72.640 > 15 16 Ge 0.58783603526609 0.49562720878389 0.64697540796245 72.640 > 15 17 Br 0.07825588235255 0.44286184614369 0.45420883137708 79.904 > 17 18 Br 0.57825588235255 0.44286184614369 0.45420883137708 79.904 > 17 19 Br 0.36226278968123 0.22669266575214 0.88728291892223 79.904 > 19 20 Br 0.86226278968123 0.22669266575214 0.88728291892223 79.904 > 19 21 Br 0.13773721031877 0.72669266575214 0.61271708107777 79.904 > 21 22 Br 0.63773721031877 0.72669266575214 0.61271708107777 79.904 > 21 23 Br 0.13773721031877 0.77330733424786 0.11271708107776 79.904 > 23 24 Br 0.63773721031877 0.77330733424786 0.11271708107776 79.904 > 23 25 Br 0.36226278968123 0.27330733424786 0.38728291892223 79.904 > 25 26 Br 0.86226278968123 0.27330733424786 0.38728291892223 79.904 > 25 27 Br 0.04221931250250 0.31555605379052 0.69904094735331 79.904 > 27 28 Br 0.54221931250250 0.31555605379052 0.69904094735331 79.904 > 27 29 Br 0.45778068749750 0.81555605379052 0.80095905264669 79.904 > 29 30 Br 0.95778068749750 0.81555605379052 0.80095905264669 79.904 > 29 31 Br 0.45778068749750 0.68444394620948 0.30095905264669 79.904 > 31 32 Br 0.95778068749750 0.68444394620948 0.30095905264669 79.904 > 31 33 Br 0.04221931250250 0.18444394620948 0.19904094735331 79.904 > 33 34 Br 0.54221931250250 0.18444394620948 0.19904094735331 79.904 > 33 35 Br 0.41014752631698 0.99462855580487 0.33050929220412 79.904 > 35 36 Br 0.91014752631698 0.99462855580487 0.33050929220412 79.904 > 35 37 Br 0.42174411764745 0.94286184614369 0.04579116862292 79.904 > 37 38 Br 0.92174411764745 0.94286184614369 0.04579116862292 79.904 > 37 39 Br 0.42174411764745 0.55713815385631 0.54579116862292 79.904 > 39 40 Br 0.92174411764745 0.55713815385631 0.54579116862292 79.904 > 39 41 Br 0.09631662977296 0.93815453606616 0.39215699208364 79.904 > 41 42 Br 0.59631662977296 0.93815453606616 0.39215699208364 79.904 > 41 43 Br 0.40368337022704 0.43815453606616 0.10784300791636 79.904 > 43 44 Br 0.90368337022704 0.43815453606616 0.10784300791636 79.904 > 43 45 Br 0.40368337022704 0.06184546393384 0.60784300791636 79.904 > 45 46 Br 0.90368337022704 0.06184546393384 0.60784300791636 79.904 > 45 47 Br 0.09631662977296 0.56184546393384 0.89215699208364 79.904 > 47 48 Br 0.59631662977296 0.56184546393384 0.89215699208364 79.904 > 47 49 Br 0.28923867499043 0.84808442926546 0.45906100716615 79.904 > 49 50 Br 0.78923867499043 0.84808442926546 0.45906100716615 79.904 > 49 51 Br 0.08985247368302 0.49462855580487 0.16949070779588 79.904 > 51 52 Br 0.58985247368302 0.49462855580487 0.16949070779588 79.904 > 51 53 Br 0.08985247368302 0.00537144419513 0.66949070779588 79.904 > 53 54 Br 0.58985247368302 0.00537144419513 0.66949070779588 79.904 > 53 55 Br 0.41014752631698 0.50537144419513 0.83050929220412 79.904 > 55 56 Br 0.91014752631698 0.50537144419513 0.83050929220412 79.904 > 55 57 Br 0.21463225197728 0.44396012870470 0.70070206799181 79.904 > 57 58 Br 0.71463225197728 0.44396012870470 0.70070206799181 79.904 > 57 59 Br 0.21076132500957 0.34808442926546 0.04093899283385 79.904 > 59 60 Br 0.71076132500957 0.34808442926546 0.04093899283385 79.904 > 59 61 Br 0.21076132500957 0.15191557073454 0.54093899283385 79.904 > 61 62 Br 0.71076132500957 0.15191557073454 0.54093899283385 79.904 > 61 63 Br 0.28923867499043 0.65191557073454 0.95906100716615 79.904 > 63 64 Br 0.78923867499043 0.65191557073454 0.95906100716615 79.904 > 63 65 Br 0.21463225197728 0.05603987129530 0.20070206799181 79.904 > 65 66 Br 0.71463225197728 0.05603987129530 0.20070206799181 79.904 > 65 67 Br 0.28536774802272 0.55603987129530 0.29929793200819 79.904 > 67 68 Br 0.78536774802272 0.55603987129530 0.29929793200819 79.904 > 67 69 Br 0.28536774802272 0.94396012870470 0.79929793200819 79.904 > 69 70 Br 0.78536774802272 0.94396012870470 0.79929793200819 79.904 > 69 71 Br 0.07825588235255 0.05713815385631 0.95420883137708 79.904 > 71 72 Br 0.57825588235255 0.05713815385631 0.95420883137708 79.904 > 71 73 Rb 0.02739952825599 0.17610258640166 0.46597140275079 85.468 > 73 74 Rb 0.52739952825599 0.17610258640166 0.46597140275079 85.468 > 73 75 Rb 0.19303944500770 0.30845163339636 0.30664924238940 85.468 > 75 76 Rb 0.69303944500770 0.30845163339636 0.30664924238940 85.468 > 75 77 Rb 0.30696055499230 0.80845163339636 0.19335075761060 85.468 > 77 78 Rb 0.80696055499230 0.80845163339636 0.19335075761060 85.468 > 77 79 Rb 0.30696055499230 0.69154836660364 0.69335075761060 85.468 > 79 80 Rb 0.80696055499230 0.69154836660364 0.69335075761060 85.468 > 79 81 Rb 0.19303944500770 0.19154836660364 0.80664924238940 85.468 > 81 82 Rb 0.69303944500770 0.19154836660364 0.80664924238940 85.468 > 81 83 Rb 0.36076623138492 0.17979820662449 0.13980122096013 85.468 > 83 84 Rb 0.86076623138492 0.17979820662449 0.13980122096013 85.468 > 83 85 Rb 0.13923376861508 0.67979820662449 0.36019877903987 85.468 > 85 86 Rb 0.63923376861508 0.67979820662449 0.36019877903987 85.468 > 85 87 Rb 0.13923376861508 0.82020179337551 0.86019877903987 85.468 > 87 88 Rb 0.63923376861508 0.82020179337551 0.86019877903987 85.468 > 87 89 Rb 0.36076623138492 0.32020179337551 0.63980122096013 85.468 > 89 90 Rb 0.86076623138492 0.32020179337551 0.63980122096013 85.468 > 89 91 Rb 0.02739952825599 0.32389741359834 0.96597140275079 85.468 > 91 92 Rb 0.52739952825599 0.32389741359834 0.96597140275079 85.468 > 91 93 Rb 0.47260047174401 0.82389741359834 0.53402859724921 85.468 > 93 94 Rb 0.97260047174401 0.82389741359834 0.53402859724921 85.468 > 93 95 Rb 0.47260047174401 0.67610258640166 0.03402859724921 85.468 > 95 96 Rb 0.97260047174401 0.67610258640166 0.03402859724921 85.468 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7796201 0.0000000 0.0964346 0.0000000 4.0026631 0.0000000 0.0964321 0.0000000 3.9743575 -------------------------- Born effective charges -------------------------- 1 Ge 2.8197784 0.3701891 -0.1119275 0.3515560 2.9752276 -0.0719691 -0.1868472 -0.0192654 2.8925964 2 Ge 2.8197784 -0.3701891 -0.1119275 -0.3515560 2.9752276 0.0719691 -0.1868472 0.0192654 2.8925964 3 Ge 2.8197784 0.3701891 -0.1119275 0.3515560 2.9752276 -0.0719691 -0.1868472 -0.0192654 2.8925964 4 Ge 2.8197784 -0.3701891 -0.1119275 -0.3515560 2.9752276 0.0719691 -0.1868472 0.0192654 2.8925964 5 Ge 2.6252562 -0.5734343 0.4288358 -0.4639211 2.8880434 0.1569518 0.5763319 0.1871050 3.1799696 6 Ge 2.6252562 0.5734343 0.4288358 0.4639211 2.8880434 -0.1569518 0.5763319 -0.1871050 3.1799696 7 Ge 2.6252562 -0.5734343 0.4288358 -0.4639211 2.8880434 0.1569518 0.5763319 0.1871050 3.1799696 8 Ge 2.6252562 0.5734343 0.4288358 0.4639211 2.8880434 -0.1569518 0.5763319 -0.1871050 3.1799696 9 Br -0.9651231 0.0373547 -0.2284274 0.1466061 -0.8234762 -0.3290246 0.0561306 -0.5064964 -2.3206661 10 Br -1.0620857 0.5152506 0.0598288 0.6816586 -2.5360503 -0.2815977 0.1106117 -0.3836468 -0.9802035 11 Br -1.0620857 -0.5152506 0.0598288 -0.6816586 -2.5360503 0.2815977 0.1106117 0.3836468 -0.9802035 12 Br -1.0620857 0.5152506 0.0598288 0.6816586 -2.5360503 -0.2815977 0.1106117 -0.3836468 -0.9802035 13 Br -1.0620857 -0.5152506 0.0598288 -0.6816586 -2.5360503 0.2815977 0.1106117 0.3836468 -0.9802035 14 Br -1.0973384 -0.6942703 0.1905510 -0.6209670 -2.0150780 0.3750645 0.1487827 0.3605132 -0.8976422 15 Br -1.0973384 0.6942703 0.1905510 0.6209670 -2.0150780 -0.3750645 0.1487827 -0.3605132 -0.8976422 16 Br -1.0973384 -0.6942703 0.1905510 -0.6209670 -2.0150780 0.3750645 0.1487827 0.3605132 -0.8976422 17 Br -1.0973384 0.6942703 0.1905510 0.6209670 -2.0150780 -0.3750645 0.1487827 -0.3605132 -0.8976422 18 Br -1.6458805 0.2738948 0.5359424 0.2923437 -0.8508356 -0.2052164 0.6421593 -0.2341211 -1.2288792 19 Br -0.9651231 -0.0373547 -0.2284274 -0.1466061 -0.8234762 0.3290246 0.0561306 0.5064964 -2.3206661 20 Br -0.9651231 0.0373547 -0.2284274 0.1466061 -0.8234762 -0.3290246 0.0561306 -0.5064964 -2.3206661 21 Br -0.8919001 -0.0012600 -0.6133073 -0.0038848 -0.6615256 0.0525113 -0.6307359 0.0180676 -2.3513342 22 Br -0.8919001 0.0012600 -0.6133073 0.0038848 -0.6615256 -0.0525113 -0.6307359 -0.0180676 -2.3513342 23 Br -0.8919001 -0.0012600 -0.6133073 -0.0038848 -0.6615256 0.0525113 -0.6307359 0.0180676 -2.3513342 24 Br -0.8919001 0.0012600 -0.6133073 0.0038848 -0.6615256 -0.0525113 -0.6307359 -0.0180676 -2.3513342 25 Br -1.4258198 -0.3644499 0.4500905 -0.2592829 -2.0988912 0.1339388 0.3569525 0.1206295 -0.8731671 26 Br -1.6458805 -0.2738948 0.5359424 -0.2923437 -0.8508356 0.2052164 0.6421593 0.2341211 -1.2288792 27 Br -1.6458805 0.2738948 0.5359424 0.2923437 -0.8508356 -0.2052164 0.6421593 -0.2341211 -1.2288792 28 Br -1.6458805 -0.2738948 0.5359424 -0.2923437 -0.8508356 0.2052164 0.6421593 0.2341211 -1.2288792 29 Br -2.1299655 0.4034844 -0.6562255 0.3595991 -0.7961597 0.1323406 -1.0414575 0.2843653 -1.0934454 30 Br -1.4258198 0.3644499 0.4500905 0.2592829 -2.0988912 -0.1339388 0.3569525 -0.1206295 -0.8731671 31 Br -1.4258198 -0.3644499 0.4500905 -0.2592829 -2.0988912 0.1339388 0.3569525 0.1206295 -0.8731671 32 Br -1.4258198 0.3644499 0.4500905 0.2592829 -2.0988912 -0.1339388 0.3569525 -0.1206295 -0.8731671 33 Br -2.1299655 -0.4034844 -0.6562255 -0.3595991 -0.7961597 -0.1323406 -1.0414575 -0.2843653 -1.0934454 34 Br -2.1299655 0.4034844 -0.6562255 0.3595991 -0.7961597 0.1323406 -1.0414575 0.2843653 -1.0934454 35 Br -2.1299655 -0.4034844 -0.6562255 -0.3595991 -0.7961597 -0.1323406 -1.0414575 -0.2843653 -1.0934454 36 Br -0.9651231 -0.0373547 -0.2284274 -0.1466061 -0.8234762 0.3290246 0.0561306 0.5064964 -2.3206661 37 Rb 1.3887421 -0.0262956 0.1270821 -0.1376454 1.2879940 0.1827115 0.0532622 0.0692336 1.0823929 38 Rb 1.1271107 0.0954951 -0.0434952 0.0275270 1.3986293 -0.2657354 0.0379221 -0.0934150 1.2743125 39 Rb 1.1271107 -0.0954951 -0.0434952 -0.0275270 1.3986293 0.2657354 0.0379221 0.0934150 1.2743125 40 Rb 1.1271107 0.0954951 -0.0434952 0.0275270 1.3986293 -0.2657354 0.0379221 -0.0934150 1.2743125 41 Rb 1.1271107 -0.0954951 -0.0434952 -0.0275270 1.3986293 0.2657354 0.0379221 0.0934150 1.2743125 42 Rb 1.2572258 -0.0099978 -0.1389476 -0.1943327 1.2321224 -0.2487106 -0.1231124 -0.1294814 1.3160662 43 Rb 1.2572258 0.0099978 -0.1389476 0.1943327 1.2321224 0.2487106 -0.1231124 0.1294814 1.3160662 44 Rb 1.2572258 -0.0099978 -0.1389476 -0.1943327 1.2321224 -0.2487106 -0.1231124 -0.1294814 1.3160662 45 Rb 1.2572258 0.0099978 -0.1389476 0.1943327 1.2321224 0.2487106 -0.1231124 0.1294814 1.3160662 46 Rb 1.3887421 0.0262956 0.1270821 0.1376454 1.2879940 -0.1827115 0.0532622 -0.0692336 1.0823929 47 Rb 1.3887421 -0.0262956 0.1270821 -0.1376454 1.2879940 0.1827115 0.0532622 0.0692336 1.0823929 48 Rb 1.3887421 0.0262956 0.1270821 0.1376454 1.2879940 -0.1827115 0.0532622 -0.0692336 1.0823929 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 4 4 ] 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: 0.35, Number of G-points: 317, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/33) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 0.831 ( 0.000 0.000 0.000) 0.000 0.833 ( 0.000 0.000 0.000) 0.000 0.844 ( 0.000 0.000 0.000) 0.000 0.921 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.947 ( 0.000 0.000 0.000) 0.000 0.974 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.053 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.869 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 4.366 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.965 ( 0.000 0.000 0.000) 0.000 4.997 ( 0.000 0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 5.055 ( 0.000 0.000 0.000) 0.000 5.233 ( 0.000 0.000 0.000) 0.000 5.304 ( 0.000 0.000 0.000) 0.000 5.383 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.547 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.752 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 6.011 ( 0.000 0.000 0.000) 0.000 6.023 ( 0.000 0.000 0.000) 0.000 6.103 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/33) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 10.584 0.000 0.082) 10.585 0.250 ( 11.853 0.000 2.872) 12.196 0.501 ( 22.942 0.000 4.362) 23.353 0.790 ( -1.473 0.000 -5.060) 5.270 0.818 ( 1.391 0.000 -5.022) 5.211 0.851 ( -0.814 0.000 -1.401) 1.620 0.866 ( 1.641 0.000 3.192) 3.589 0.876 ( -5.467 0.000 -2.296) 5.930 0.880 ( 2.589 0.000 0.788) 2.706 0.903 ( -1.054 0.000 -3.683) 3.831 0.935 ( 5.591 0.000 2.865) 6.282 0.975 ( -0.609 0.000 1.193) 1.340 0.997 ( 2.322 0.000 0.647) 2.410 1.075 ( -1.442 0.000 0.324) 1.478 1.082 ( -0.703 0.000 0.554) 0.895 1.082 ( 2.990 0.000 5.015) 5.838 1.137 ( -0.167 0.000 4.209) 4.212 1.141 ( 3.826 0.000 -0.480) 3.856 1.190 ( -2.500 0.000 0.280) 2.515 1.227 ( -0.816 0.000 -0.495) 0.954 1.244 ( -1.365 0.000 -1.318) 1.897 1.262 ( 0.003 0.000 0.780) 0.780 1.279 ( 0.122 0.000 -3.468) 3.470 1.288 ( -0.938 0.000 -0.137) 0.948 1.318 ( -3.030 0.000 0.501) 3.071 1.338 ( -0.080 0.000 0.918) 0.922 1.339 ( 0.268 0.000 1.430) 1.455 1.373 ( 0.099 0.000 -0.911) 0.916 1.376 ( 1.938 0.000 1.995) 2.781 1.386 ( 0.879 0.000 3.071) 3.194 1.430 ( -0.639 0.000 -1.154) 1.319 1.437 ( -0.948 0.000 1.043) 1.410 1.445 ( -0.110 0.000 -0.508) 0.519 1.476 ( -1.082 0.000 -3.821) 3.971 1.501 ( 0.517 0.000 -2.730) 2.778 1.521 ( 0.262 0.000 2.621) 2.634 1.534 ( -1.568 0.000 1.818) 2.401 1.548 ( -0.233 0.000 -0.941) 0.970 1.555 ( -0.684 0.000 -0.853) 1.093 1.563 ( -5.215 0.000 -1.483) 5.421 1.571 ( 0.218 0.000 0.006) 0.218 1.597 ( -1.147 0.000 -1.741) 2.085 1.605 ( -3.354 0.000 2.943) 4.462 1.620 ( -0.532 0.000 -1.161) 1.277 1.637 ( -0.317 0.000 0.228) 0.391 1.663 ( -3.871 0.000 0.278) 3.881 1.677 ( -2.376 0.000 1.106) 2.621 1.685 ( -1.609 0.000 0.395) 1.657 1.722 ( 1.255 0.000 -0.700) 1.437 1.748 ( -1.403 0.000 -0.753) 1.592 1.788 ( -1.519 0.000 -3.149) 3.496 1.791 ( 0.723 0.000 -0.271) 0.773 1.820 ( 1.010 0.000 1.947) 2.194 1.851 ( -1.013 0.000 -1.387) 1.717 1.855 ( 1.512 0.000 1.594) 2.197 1.860 ( -3.196 0.000 0.498) 3.235 1.903 ( 1.737 0.000 0.288) 1.760 1.923 ( -0.767 0.000 -1.279) 1.491 1.929 ( 1.270 0.000 0.982) 1.605 1.942 ( -1.029 0.000 0.281) 1.067 1.960 ( 2.130 0.000 1.001) 2.353 2.005 ( 3.864 0.000 -2.457) 4.579 2.005 ( 0.332 0.000 -0.618) 0.702 2.031 ( 1.308 0.000 -1.532) 2.015 2.046 ( -2.641 0.000 -0.447) 2.679 2.066 ( 0.788 0.000 0.709) 1.060 2.080 ( 0.791 0.000 -0.543) 0.960 2.093 ( 0.411 0.000 3.657) 3.680 2.110 ( 1.946 0.000 2.434) 3.116 2.138 ( 0.184 0.000 -1.919) 1.928 2.189 ( 0.888 0.000 1.988) 2.177 2.206 ( 3.893 0.000 -1.352) 4.121 2.214 ( -0.581 0.000 -6.778) 6.803 2.238 ( -2.198 0.000 -0.753) 2.324 2.270 ( -0.409 0.000 -1.808) 1.854 2.302 ( -0.551 0.000 0.037) 0.552 2.323 ( 0.210 0.000 0.574) 0.612 2.335 ( 0.219 0.000 -4.675) 4.680 2.341 ( -4.444 0.000 2.553) 5.125 2.366 ( 1.133 0.000 3.207) 3.401 2.384 ( -3.600 0.000 -1.687) 3.976 2.386 ( 0.267 0.000 -1.242) 1.270 2.405 ( 0.084 0.000 -1.602) 1.605 2.443 ( -0.114 0.000 0.651) 0.661 2.450 ( 0.209 0.000 -0.344) 0.402 2.512 ( 0.234 0.000 -0.594) 0.639 2.515 ( -0.007 0.000 -2.036) 2.036 2.542 ( 2.295 0.000 3.495) 4.181 2.558 ( -0.278 0.000 0.500) 0.572 2.586 ( 1.261 0.000 -0.995) 1.607 2.597 ( 1.557 0.000 0.564) 1.656 2.631 ( 1.335 0.000 0.971) 1.651 2.659 ( -2.659 0.000 -3.195) 4.157 2.663 ( 3.495 0.000 -2.111) 4.083 2.692 ( 1.279 0.000 -2.704) 2.991 2.702 ( -0.038 0.000 -2.484) 2.484 2.706 ( -0.319 0.000 -0.037) 0.321 2.738 ( -0.994 0.000 3.410) 3.552 2.776 ( 0.998 0.000 -0.993) 1.408 2.811 ( -3.002 0.000 0.452) 3.035 2.867 ( 2.342 0.000 2.268) 3.260 2.868 ( -0.320 0.000 0.662) 0.736 2.881 ( -1.765 0.000 0.114) 1.769 2.922 ( 0.329 0.000 0.185) 0.377 2.926 ( -0.478 0.000 0.041) 0.480 2.928 ( -0.054 0.000 -1.379) 1.380 2.950 ( -0.221 0.000 0.533) 0.577 2.953 ( 0.560 0.000 1.419) 1.525 2.978 ( 0.995 0.000 -3.988) 4.110 3.022 ( 0.862 0.000 1.183) 1.464 3.035 ( -0.402 0.000 0.467) 0.616 3.097 ( -0.093 0.000 0.200) 0.220 3.132 ( -1.104 0.000 -0.923) 1.439 3.167 ( -0.684 0.000 1.135) 1.326 3.207 ( -1.187 0.000 -1.527) 1.935 3.278 ( 1.218 0.000 -3.144) 3.372 3.293 ( -0.103 0.000 0.606) 0.614 3.304 ( -2.882 0.000 0.494) 2.924 3.370 ( 0.354 0.000 1.527) 1.567 3.386 ( 1.114 0.000 -0.410) 1.187 3.705 ( 0.981 0.000 0.241) 1.011 3.737 ( 1.236 0.000 -0.533) 1.346 3.929 ( 0.672 0.000 0.462) 0.816 4.020 ( 2.694 0.000 -5.557) 6.176 4.453 ( 5.362 0.000 7.855) 9.510 4.625 ( 4.247 0.000 6.535) 7.793 4.720 ( 4.528 0.000 5.610) 7.209 4.800 ( -9.314 0.000 31.913) 33.245 4.930 ( -5.729 0.000 -2.952) 6.445 4.943 ( -1.671 0.000 -3.585) 3.955 5.008 ( 1.574 0.000 -4.263) 4.545 5.143 ( -2.267 0.000 -8.386) 8.687 5.222 ( 3.412 0.000 2.664) 4.329 5.272 ( -1.783 0.000 -0.486) 1.848 5.491 ( -3.625 0.000 -1.645) 3.981 5.575 ( 2.650 0.000 1.027) 2.842 5.601 ( -0.087 0.000 0.332) 0.343 5.737 ( 1.793 0.000 -12.556) 12.684 5.747 ( -0.100 0.000 -2.944) 2.946 5.923 ( -3.994 0.000 -6.029) 7.232 6.025 ( 0.180 0.000 -0.637) 0.662 6.081 ( 0.983 0.000 6.349) 6.424 6.177 ( -0.557 0.000 3.495) 3.539 6.180 ( 1.208 0.000 3.585) 3.783 ======================= Grid point 2 (3/33) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 7.855 0.000 0.337) 7.863 0.494 ( 11.146 0.000 2.314) 11.384 0.713 ( -7.833 0.000 -1.709) 8.017 0.724 ( -6.336 0.000 -1.687) 6.556 0.739 ( -2.639 0.000 -2.387) 3.558 0.803 ( -0.618 0.000 -2.491) 2.567 0.890 ( 3.445 0.000 1.135) 3.628 0.893 ( 0.482 0.000 -0.775) 0.912 0.909 ( 8.570 0.000 2.314) 8.877 1.001 ( 6.375 0.000 1.023) 6.456 1.003 ( 0.792 0.000 -0.765) 1.102 1.051 ( 3.841 0.000 2.289) 4.471 1.060 ( 3.092 0.000 -0.222) 3.100 1.079 ( -0.180 0.000 0.894) 0.912 1.103 ( 5.366 0.000 2.091) 5.759 1.149 ( -0.158 0.000 1.044) 1.056 1.150 ( 0.791 0.000 -0.329) 0.857 1.177 ( 1.729 0.000 0.820) 1.913 1.189 ( -2.593 0.000 0.644) 2.672 1.211 ( -1.018 0.000 -1.016) 1.438 1.219 ( 0.514 0.000 1.351) 1.445 1.236 ( 0.854 0.000 -1.135) 1.420 1.250 ( -2.218 0.000 -2.680) 3.479 1.282 ( -0.334 0.000 0.586) 0.675 1.287 ( 1.971 0.000 -1.340) 2.384 1.333 ( -1.721 0.000 -0.967) 1.974 1.353 ( 0.302 0.000 1.271) 1.307 1.367 ( -0.297 0.000 0.410) 0.506 1.372 ( -4.224 0.000 3.100) 5.239 1.389 ( -1.620 0.000 -2.242) 2.766 1.415 ( -1.787 0.000 0.369) 1.825 1.423 ( -2.537 0.000 -2.417) 3.504 1.425 ( -0.743 0.000 2.378) 2.491 1.438 ( -1.066 0.000 -0.122) 1.073 1.447 ( 0.215 0.000 -0.813) 0.841 1.491 ( -2.788 0.000 -1.222) 3.044 1.491 ( -0.390 0.000 -1.506) 1.556 1.504 ( -1.952 0.000 0.836) 2.123 1.531 ( 0.056 0.000 -0.561) 0.564 1.539 ( -1.416 0.000 1.688) 2.203 1.567 ( -0.180 0.000 -0.986) 1.003 1.584 ( 1.659 0.000 -0.878) 1.877 1.591 ( -2.936 0.000 -0.206) 2.943 1.606 ( 0.254 0.000 1.661) 1.680 1.629 ( -0.536 0.000 1.120) 1.242 1.645 ( 0.528 0.000 0.591) 0.793 1.655 ( 2.166 0.000 0.014) 2.166 1.666 ( -0.167 0.000 0.327) 0.367 1.680 ( -4.195 0.000 -0.557) 4.232 1.749 ( -0.359 0.000 -1.647) 1.685 1.759 ( 0.519 0.000 0.872) 1.014 1.775 ( 0.538 0.000 -0.796) 0.960 1.792 ( -2.313 0.000 -2.361) 3.305 1.818 ( -3.700 0.000 -1.240) 3.903 1.850 ( 0.109 0.000 2.615) 2.617 1.877 ( 2.109 0.000 1.502) 2.589 1.923 ( 1.246 0.000 0.628) 1.395 1.933 ( -0.886 0.000 0.372) 0.961 1.936 ( -0.050 0.000 -0.947) 0.948 1.960 ( 0.229 0.000 2.251) 2.263 1.961 ( 2.245 0.000 -0.952) 2.438 2.016 ( -1.353 0.000 -0.529) 1.453 2.034 ( 0.357 0.000 -1.170) 1.223 2.060 ( 2.696 0.000 2.122) 3.431 2.064 ( 1.517 0.000 0.144) 1.524 2.094 ( 1.463 0.000 -0.280) 1.489 2.097 ( 0.861 0.000 -0.082) 0.865 2.109 ( 0.582 0.000 0.449) 0.735 2.131 ( -0.199 0.000 -1.611) 1.624 2.169 ( -1.288 0.000 -1.360) 1.873 2.173 ( 0.645 0.000 -0.185) 0.671 2.189 ( -0.405 0.000 1.546) 1.598 2.200 ( -0.525 0.000 -0.812) 0.967 2.220 ( -0.522 0.000 -0.674) 0.852 2.266 ( -1.008 0.000 -0.955) 1.388 2.277 ( -0.957 0.000 0.363) 1.024 2.312 ( -2.231 0.000 -2.322) 3.220 2.335 ( 0.897 0.000 -1.466) 1.719 2.342 ( 2.768 0.000 2.483) 3.719 2.365 ( 2.098 0.000 3.926) 4.452 2.375 ( -0.923 0.000 -0.853) 1.257 2.394 ( 0.628 0.000 2.205) 2.293 2.400 ( -0.060 0.000 -2.388) 2.388 2.433 ( -0.184 0.000 -0.201) 0.272 2.454 ( 0.089 0.000 -0.088) 0.125 2.468 ( -1.865 0.000 -3.006) 3.538 2.512 ( -0.207 0.000 -0.326) 0.386 2.540 ( -2.536 0.000 -0.985) 2.720 2.594 ( -0.285 0.000 0.432) 0.517 2.605 ( 2.885 0.000 1.230) 3.136 2.620 ( 1.885 0.000 -0.024) 1.885 2.640 ( 0.628 0.000 0.059) 0.631 2.655 ( 0.154 0.000 1.420) 1.428 2.675 ( -1.011 0.000 -1.733) 2.007 2.680 ( -0.042 0.000 -1.080) 1.081 2.688 ( -3.036 0.000 -1.295) 3.301 2.721 ( 1.108 0.000 -0.744) 1.334 2.747 ( 1.554 0.000 1.059) 1.881 2.783 ( -0.912 0.000 5.352) 5.429 2.790 ( 0.638 0.000 -0.694) 0.943 2.832 ( -1.108 0.000 -4.005) 4.155 2.871 ( 0.004 0.000 1.782) 1.782 2.895 ( 0.391 0.000 -0.057) 0.395 2.897 ( -1.367 0.000 -1.388) 1.948 2.921 ( -0.545 0.000 -0.930) 1.078 2.940 ( 1.138 0.000 0.946) 1.480 2.952 ( 0.135 0.000 0.481) 0.500 2.961 ( 0.006 0.000 -0.021) 0.022 2.984 ( 0.687 0.000 -0.226) 0.723 3.038 ( 0.327 0.000 0.491) 0.590 3.055 ( 0.926 0.000 0.076) 0.929 3.100 ( 0.307 0.000 0.417) 0.518 3.104 ( -0.882 0.000 -0.726) 1.143 3.160 ( -0.253 0.000 0.221) 0.336 3.171 ( -1.318 0.000 -1.396) 1.920 3.261 ( -1.255 0.000 0.246) 1.278 3.283 ( 0.196 0.000 -0.670) 0.699 3.297 ( 0.154 0.000 0.288) 0.327 3.382 ( 0.250 0.000 0.509) 0.567 3.400 ( 0.342 0.000 -0.090) 0.354 3.724 ( 0.589 0.000 0.130) 0.603 3.758 ( 0.761 0.000 -0.334) 0.832 3.944 ( 0.420 0.000 0.515) 0.665 4.052 ( 1.579 0.000 -1.186) 1.975 4.601 ( 4.650 0.000 7.838) 9.113 4.706 ( -1.939 0.000 8.020) 8.251 4.789 ( 0.856 0.000 5.914) 5.976 4.808 ( -0.175 0.000 -0.978) 0.993 4.841 ( -0.581 0.000 -1.980) 2.063 4.885 ( -0.343 0.000 -0.623) 0.711 5.004 ( 0.141 0.000 -4.310) 4.312 5.028 ( -3.658 0.000 -6.973) 7.874 5.273 ( 0.932 0.000 1.860) 2.080 5.304 ( 2.325 0.000 1.456) 2.743 5.424 ( -1.904 0.000 -1.146) 2.222 5.589 ( -0.559 0.000 -1.083) 1.219 5.642 ( 2.683 0.000 1.681) 3.166 5.710 ( -0.318 0.000 -3.490) 3.504 5.726 ( -0.656 0.000 -1.096) 1.277 5.820 ( -3.363 0.000 -3.789) 5.066 6.022 ( -0.037 0.000 -0.728) 0.729 6.113 ( 0.424 0.000 1.859) 1.907 6.181 ( -0.249 0.000 1.757) 1.774 6.220 ( 0.895 0.000 2.160) 2.338 ======================= Grid point 5 (4/33) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( 0.000 11.203 0.000) 11.203 0.273 ( 0.000 13.383 0.000) 13.383 0.376 ( 0.000 17.758 0.000) 17.758 0.669 ( 0.000 -9.578 0.000) 9.578 0.728 ( 0.000 -7.434 0.000) 7.434 0.782 ( 0.000 -5.352 0.000) 5.352 0.845 ( 0.000 -0.868 0.000) 0.868 0.851 ( 0.000 -6.594 0.000) 6.594 0.884 ( 0.000 -3.986 0.000) 3.986 0.902 ( 0.000 2.161 0.000) 2.161 0.928 ( 0.000 -2.659 0.000) 2.659 0.975 ( 0.000 -1.328 0.000) 1.328 0.984 ( 0.000 1.782 0.000) 1.782 1.037 ( 0.000 -0.135 0.000) 0.135 1.066 ( 0.000 -1.142 0.000) 1.142 1.068 ( 0.000 -0.812 0.000) 0.812 1.081 ( 0.000 0.675 0.000) 0.675 1.129 ( 0.000 -0.867 0.000) 0.867 1.175 ( 0.000 -1.248 0.000) 1.248 1.183 ( 0.000 -3.784 0.000) 3.784 1.186 ( 0.000 -1.492 0.000) 1.492 1.226 ( 0.000 -3.897 0.000) 3.897 1.256 ( 0.000 -3.801 0.000) 3.801 1.285 ( 0.000 -0.787 0.000) 0.787 1.286 ( 0.000 -1.928 0.000) 1.928 1.301 ( 0.000 2.353 0.000) 2.353 1.340 ( 0.000 -4.392 0.000) 4.392 1.353 ( 0.000 -0.413 0.000) 0.413 1.392 ( 0.000 0.564 0.000) 0.564 1.399 ( 0.000 0.837 0.000) 0.837 1.428 ( 0.000 -0.069 0.000) 0.069 1.438 ( 0.000 -3.222 0.000) 3.222 1.459 ( 0.000 -0.844 0.000) 0.844 1.466 ( 0.000 1.056 0.000) 1.056 1.501 ( 0.000 1.333 0.000) 1.333 1.513 ( 0.000 0.938 0.000) 0.938 1.550 ( 0.000 1.304 0.000) 1.304 1.559 ( 0.000 -0.347 0.000) 0.347 1.587 ( 0.000 -1.369 0.000) 1.369 1.617 ( 0.000 0.993 0.000) 0.993 1.639 ( 0.000 -0.578 0.000) 0.578 1.642 ( 0.000 3.217 0.000) 3.217 1.674 ( 0.000 1.378 0.000) 1.378 1.674 ( 0.000 2.302 0.000) 2.302 1.684 ( 0.000 3.888 0.000) 3.888 1.700 ( 0.000 3.115 0.000) 3.115 1.718 ( 0.000 3.153 0.000) 3.153 1.747 ( 0.000 0.646 0.000) 0.646 1.766 ( 0.000 -0.106 0.000) 0.106 1.782 ( 0.000 3.139 0.000) 3.139 1.796 ( 0.000 1.025 0.000) 1.025 1.825 ( 0.000 -1.156 0.000) 1.156 1.833 ( 0.000 0.042 0.000) 0.042 1.864 ( 0.000 2.410 0.000) 2.410 1.871 ( 0.000 -0.740 0.000) 0.740 1.872 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 -0.298 0.000) 0.298 1.894 ( 0.000 -1.428 0.000) 1.428 1.924 ( 0.000 1.458 0.000) 1.458 1.938 ( 0.000 -2.718 0.000) 2.718 1.961 ( 0.000 1.175 0.000) 1.175 1.986 ( 0.000 0.766 0.000) 0.766 2.000 ( 0.000 -0.774 0.000) 0.774 2.011 ( 0.000 -1.188 0.000) 1.188 2.032 ( 0.000 -1.248 0.000) 1.248 2.057 ( 0.000 0.001 0.000) 0.001 2.089 ( 0.000 0.222 0.000) 0.222 2.098 ( 0.000 0.367 0.000) 0.367 2.128 ( 0.000 -1.525 0.000) 1.525 2.135 ( 0.000 1.443 0.000) 1.443 2.139 ( 0.000 -2.272 0.000) 2.272 2.154 ( 0.000 0.966 0.000) 0.966 2.222 ( 0.000 -2.612 0.000) 2.612 2.250 ( 0.000 -3.040 0.000) 3.040 2.296 ( 0.000 -1.612 0.000) 1.612 2.297 ( 0.000 -2.187 0.000) 2.187 2.332 ( 0.000 -1.436 0.000) 1.436 2.373 ( 0.000 -0.900 0.000) 0.900 2.376 ( 0.000 1.913 0.000) 1.913 2.377 ( 0.000 1.450 0.000) 1.450 2.383 ( 0.000 -0.468 0.000) 0.468 2.402 ( 0.000 -0.237 0.000) 0.237 2.442 ( 0.000 -0.086 0.000) 0.086 2.446 ( 0.000 0.099 0.000) 0.099 2.472 ( 0.000 -0.288 0.000) 0.288 2.478 ( 0.000 -1.680 0.000) 1.680 2.497 ( 0.000 0.612 0.000) 0.612 2.539 ( 0.000 0.643 0.000) 0.643 2.566 ( 0.000 0.699 0.000) 0.699 2.569 ( 0.000 -0.851 0.000) 0.851 2.603 ( 0.000 1.660 0.000) 1.660 2.606 ( 0.000 -2.120 0.000) 2.120 2.638 ( 0.000 1.343 0.000) 1.343 2.684 ( 0.000 2.869 0.000) 2.869 2.696 ( 0.000 0.775 0.000) 0.775 2.724 ( 0.000 -0.354 0.000) 0.354 2.752 ( 0.000 -0.163 0.000) 0.163 2.781 ( 0.000 2.678 0.000) 2.678 2.803 ( 0.000 1.555 0.000) 1.555 2.815 ( 0.000 0.747 0.000) 0.747 2.859 ( 0.000 -0.443 0.000) 0.443 2.860 ( 0.000 0.136 0.000) 0.136 2.889 ( 0.000 -2.171 0.000) 2.171 2.907 ( 0.000 -1.980 0.000) 1.980 2.910 ( 0.000 1.096 0.000) 1.096 2.928 ( 0.000 -0.548 0.000) 0.548 2.956 ( 0.000 -0.106 0.000) 0.106 2.986 ( 0.000 1.219 0.000) 1.219 3.042 ( 0.000 2.511 0.000) 2.511 3.052 ( 0.000 -0.286 0.000) 0.286 3.088 ( 0.000 -0.714 0.000) 0.714 3.124 ( 0.000 0.510 0.000) 0.510 3.153 ( 0.000 -1.735 0.000) 1.735 3.172 ( 0.000 -1.794 0.000) 1.794 3.189 ( 0.000 2.869 0.000) 2.869 3.233 ( 0.000 0.257 0.000) 0.257 3.298 ( 0.000 0.404 0.000) 0.404 3.330 ( 0.000 -0.707 0.000) 0.707 3.378 ( 0.000 0.906 0.000) 0.906 3.402 ( 0.000 -0.308 0.000) 0.308 3.725 ( 0.000 2.688 0.000) 2.688 3.746 ( 0.000 1.803 0.000) 1.803 4.026 ( 0.000 6.029 0.000) 6.029 4.248 ( 0.000 -3.431 0.000) 3.431 4.367 ( 0.000 0.141 0.000) 0.141 4.379 ( 0.000 -0.591 0.000) 0.591 4.579 ( 0.000 1.642 0.000) 1.642 4.645 ( 0.000 -0.996 0.000) 0.996 4.968 ( 0.000 -0.872 0.000) 0.872 5.023 ( 0.000 -1.907 0.000) 1.907 5.121 ( 0.000 4.399 0.000) 4.399 5.221 ( 0.000 -1.005 0.000) 1.005 5.303 ( 0.000 0.052 0.000) 0.052 5.348 ( 0.000 -1.142 0.000) 1.142 5.405 ( 0.000 2.228 0.000) 2.228 5.530 ( 0.000 -1.603 0.000) 1.603 5.543 ( 0.000 -0.357 0.000) 0.357 5.562 ( 0.000 -2.316 0.000) 2.316 5.888 ( 0.000 1.185 0.000) 1.185 5.936 ( 0.000 -0.833 0.000) 0.833 6.013 ( 0.000 0.176 0.000) 0.176 6.020 ( 0.000 -0.204 0.000) 0.204 6.112 ( 0.000 0.930 0.000) 0.930 6.181 ( 0.000 -1.767 0.000) 1.767 ======================= Grid point 6 (5/33) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 4.273 7.252 -4.328) 9.465 0.365 ( 6.634 8.359 2.948) 11.071 0.589 ( 17.360 6.573 4.030) 18.995 0.724 ( -0.336 -7.771 -0.865) 7.826 0.761 ( -2.764 -9.131 -1.473) 9.653 0.766 ( 5.243 -6.640 1.036) 8.523 0.816 ( 2.905 -2.931 -2.213) 4.683 0.850 ( -1.756 0.452 -6.303) 6.559 0.877 ( -0.968 -1.296 0.137) 1.623 0.906 ( -4.311 0.639 -1.624) 4.651 0.943 ( 1.304 -0.694 0.230) 1.495 0.955 ( 4.354 -0.120 3.535) 5.610 1.019 ( 1.970 -3.049 -0.044) 3.630 1.040 ( 2.065 1.314 0.731) 2.555 1.072 ( -1.105 -0.387 -0.122) 1.177 1.090 ( 0.795 -1.793 2.208) 2.953 1.105 ( 0.638 0.025 0.634) 0.900 1.137 ( 3.460 -1.904 -0.016) 3.949 1.173 ( -0.607 -2.399 1.488) 2.887 1.194 ( 1.181 -3.950 0.210) 4.128 1.197 ( 0.548 -1.136 3.509) 3.729 1.207 ( -3.457 -4.335 0.455) 5.564 1.247 ( 1.814 -2.332 -1.121) 3.160 1.271 ( -1.612 -0.690 -0.741) 1.904 1.289 ( -0.654 -1.840 -0.802) 2.111 1.312 ( 0.449 1.262 0.297) 1.372 1.332 ( 0.381 -2.996 -0.992) 3.179 1.341 ( -2.160 0.060 0.295) 2.181 1.361 ( -0.765 0.271 0.648) 1.039 1.398 ( -2.502 0.318 -0.240) 2.534 1.428 ( -2.088 -2.379 -1.324) 3.431 1.435 ( 0.402 -1.213 1.059) 1.660 1.446 ( 0.629 0.170 2.000) 2.103 1.453 ( 0.101 -1.152 -0.186) 1.171 1.494 ( -1.340 -1.301 -1.733) 2.548 1.517 ( 0.506 1.331 -0.027) 1.424 1.530 ( -1.904 1.206 0.355) 2.282 1.546 ( -1.788 1.671 0.608) 2.522 1.563 ( -2.382 0.487 -0.688) 2.526 1.570 ( -3.863 -0.549 2.008) 4.388 1.592 ( -1.604 -1.928 0.862) 2.652 1.616 ( -2.675 2.687 -0.912) 3.900 1.635 ( -1.841 4.281 -0.345) 4.673 1.670 ( -0.091 1.048 -0.051) 1.053 1.695 ( -1.402 0.394 -0.005) 1.457 1.702 ( -2.985 1.672 -1.123) 3.601 1.711 ( 1.515 4.336 -0.678) 4.643 1.730 ( -0.717 3.534 -0.640) 3.662 1.762 ( -0.569 4.903 0.006) 4.936 1.786 ( -1.036 0.343 2.268) 2.517 1.791 ( -1.638 0.177 -0.819) 1.840 1.799 ( -1.658 0.762 -0.803) 1.994 1.820 ( 1.037 1.447 -0.349) 1.814 1.840 ( -1.553 -0.576 0.558) 1.748 1.857 ( -0.646 1.160 1.072) 1.706 1.886 ( 0.395 -0.033 -1.568) 1.617 1.901 ( -1.343 -0.337 -1.594) 2.111 1.914 ( 0.266 1.443 -1.613) 2.181 1.922 ( 1.949 -1.258 1.049) 2.546 1.939 ( 2.164 0.034 0.657) 2.262 1.976 ( 1.795 0.700 -1.422) 2.394 1.984 ( 0.101 -1.639 -0.402) 1.691 1.994 ( 0.611 -0.218 -2.633) 2.712 2.024 ( 0.077 -0.439 -0.066) 0.451 2.044 ( 1.264 -1.339 -0.739) 1.984 2.061 ( 2.229 0.661 -0.586) 2.398 2.084 ( -1.248 0.392 0.952) 1.617 2.107 ( 1.053 1.117 0.728) 1.699 2.125 ( 0.188 -1.472 0.770) 1.672 2.143 ( 1.114 -2.612 -0.880) 2.972 2.167 ( 1.623 -0.909 -1.991) 2.725 2.178 ( 0.829 -0.257 0.842) 1.209 2.223 ( -2.848 -0.631 0.560) 2.970 2.240 ( -0.399 -0.668 -0.319) 0.841 2.257 ( -0.967 0.117 -1.139) 1.499 2.296 ( -1.294 -2.720 2.022) 3.628 2.308 ( -0.566 -0.793 0.242) 1.004 2.326 ( -0.718 -0.563 -2.095) 2.285 2.346 ( -1.395 0.298 0.754) 1.613 2.364 ( -0.540 0.745 -1.127) 1.455 2.369 ( -1.980 -0.322 0.496) 2.067 2.378 ( -0.291 1.976 -1.022) 2.243 2.435 ( -1.053 1.784 1.006) 2.304 2.453 ( -0.457 -0.476 -0.329) 0.737 2.471 ( 0.909 1.335 -0.655) 1.743 2.491 ( -0.213 -1.246 1.078) 1.661 2.524 ( 1.882 0.253 -1.232) 2.264 2.551 ( 0.221 1.972 0.232) 1.998 2.558 ( 0.441 -0.302 0.269) 0.598 2.578 ( 1.590 -0.906 -0.912) 2.045 2.605 ( 0.826 0.042 0.447) 0.940 2.627 ( 0.093 -0.989 -1.104) 1.485 2.650 ( 0.619 1.176 0.671) 1.488 2.681 ( -0.156 0.834 -1.625) 1.834 2.695 ( 0.113 -0.415 -0.146) 0.455 2.700 ( -0.653 0.778 0.221) 1.039 2.738 ( -0.899 1.665 -1.545) 2.442 2.763 ( -2.077 2.076 2.272) 3.713 2.768 ( -0.359 0.234 -1.833) 1.882 2.845 ( 0.742 -0.537 1.655) 1.891 2.851 ( -0.709 -2.274 0.968) 2.572 2.858 ( -1.219 1.652 1.960) 2.838 2.885 ( -1.105 -0.488 -2.529) 2.802 2.895 ( 0.539 -0.527 0.868) 1.150 2.921 ( 0.941 -0.954 -0.572) 1.457 2.949 ( 1.375 0.549 0.339) 1.518 2.964 ( 0.584 1.026 -1.225) 1.701 2.975 ( -0.208 1.126 -1.631) 1.992 3.009 ( -2.853 3.161 -2.277) 4.829 3.023 ( -1.217 -0.712 -0.163) 1.420 3.065 ( 0.953 2.137 0.571) 2.409 3.106 ( -0.211 1.447 -0.060) 1.463 3.141 ( -0.632 -0.172 -1.065) 1.251 3.153 ( -0.335 -0.605 0.634) 0.938 3.194 ( -0.678 -0.415 0.298) 0.849 3.242 ( -0.719 -2.182 -0.224) 2.309 3.291 ( -0.293 0.386 -0.596) 0.768 3.315 ( -0.539 -0.222 -1.024) 1.178 3.382 ( 0.714 0.934 -0.057) 1.177 3.401 ( 0.412 0.573 0.137) 0.719 3.732 ( 0.714 2.771 0.311) 2.879 3.761 ( 1.403 1.875 -0.998) 2.546 4.022 ( -0.527 5.795 -0.679) 5.858 4.077 ( -1.148 3.894 -5.216) 6.610 4.457 ( 5.380 0.581 8.191) 9.817 4.596 ( 2.067 -5.580 13.401) 14.663 4.677 ( 5.476 -0.780 10.242) 11.641 4.732 ( 5.945 -1.319 8.761) 10.670 4.927 ( -3.289 0.344 -3.204) 4.605 4.951 ( -4.097 -0.102 -3.001) 5.079 5.085 ( -3.963 3.171 -3.477) 6.152 5.142 ( -3.754 -0.378 -8.325) 9.140 5.260 ( -0.999 2.790 3.667) 4.715 5.281 ( -0.433 1.018 0.283) 1.142 5.500 ( -1.938 0.893 -1.454) 2.582 5.556 ( 2.659 -1.529 0.099) 3.069 5.574 ( 1.591 -2.271 -0.807) 2.888 5.638 ( 7.337 -5.519 -2.035) 9.404 5.802 ( -4.059 2.434 -7.472) 8.844 5.891 ( -3.863 -2.349 -4.547) 6.413 6.017 ( 0.614 -0.551 -0.754) 1.117 6.038 ( 1.240 -1.877 0.516) 2.308 6.148 ( 1.087 0.321 5.863) 5.972 6.199 ( 0.504 -0.850 4.021) 4.141 ======================= Grid point 7 (6/33) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 8.373 -2.681 -0.745) 8.824 0.510 ( 5.469 2.214 2.496) 6.406 0.612 ( -6.988 -10.351 -1.373) 12.564 0.732 ( -3.065 -2.033 0.483) 3.710 0.754 ( -1.755 0.251 -3.165) 3.627 0.781 ( -2.555 -0.471 -1.990) 3.272 0.802 ( -0.707 -2.899 -0.929) 3.125 0.891 ( 2.738 -4.943 1.519) 5.851 0.928 ( 4.130 0.197 1.200) 4.306 0.957 ( 6.266 0.912 -1.604) 6.532 0.988 ( 5.908 -1.854 0.761) 6.239 1.022 ( 0.897 1.117 -1.029) 1.764 1.057 ( -1.462 -1.449 0.001) 2.058 1.070 ( 4.589 -2.826 1.821) 5.688 1.099 ( 1.642 -0.692 -0.072) 1.783 1.113 ( 3.479 -1.043 -0.352) 3.649 1.143 ( 1.234 -3.015 1.183) 3.466 1.150 ( -1.396 -0.804 0.705) 1.759 1.171 ( 0.737 -0.999 0.142) 1.249 1.206 ( 0.541 -6.642 0.287) 6.670 1.222 ( -0.708 0.115 0.934) 1.178 1.228 ( 0.306 -3.815 0.690) 3.889 1.247 ( 1.652 1.131 0.399) 2.042 1.271 ( 0.412 -0.571 0.968) 1.197 1.275 ( -0.984 -0.379 -0.448) 1.146 1.298 ( -0.279 -1.883 0.013) 1.904 1.315 ( -0.696 2.363 0.931) 2.633 1.336 ( 1.422 -1.318 0.305) 1.963 1.348 ( -1.170 -3.052 -1.148) 3.464 1.366 ( -0.310 -0.637 0.552) 0.899 1.378 ( -2.709 0.335 0.918) 2.880 1.410 ( -3.882 -0.380 -1.243) 4.094 1.427 ( -1.295 -1.270 -0.177) 1.823 1.441 ( -3.185 -1.246 -1.628) 3.788 1.455 ( -2.846 0.841 -0.673) 3.043 1.470 ( -2.497 0.338 -0.706) 2.617 1.495 ( 0.453 -4.187 0.703) 4.270 1.506 ( -0.789 0.951 1.506) 1.948 1.545 ( 0.289 1.603 0.914) 1.868 1.547 ( -0.090 2.641 1.365) 2.975 1.563 ( -0.496 0.734 -1.140) 1.444 1.588 ( -1.932 2.803 -0.190) 3.410 1.602 ( 0.159 -1.282 -0.109) 1.296 1.623 ( -1.634 -0.418 -0.091) 1.690 1.651 ( -1.961 -1.955 -0.919) 2.918 1.675 ( -0.630 2.130 -1.118) 2.487 1.715 ( -0.787 5.372 0.347) 5.440 1.729 ( -1.167 3.088 -1.795) 3.758 1.748 ( -1.107 0.052 0.726) 1.325 1.751 ( 0.328 5.261 -0.231) 5.276 1.775 ( -0.492 2.221 1.053) 2.506 1.787 ( 0.591 3.333 0.313) 3.400 1.807 ( -1.200 3.974 0.468) 4.177 1.839 ( 0.156 0.949 -0.238) 0.991 1.865 ( 0.581 0.087 1.795) 1.888 1.876 ( 1.023 -0.000 0.239) 1.050 1.889 ( -0.155 -2.445 -1.164) 2.712 1.918 ( -0.906 -0.614 0.552) 1.226 1.941 ( 0.948 -0.839 -1.499) 1.962 1.950 ( -0.287 -0.316 -2.015) 2.060 1.981 ( 0.861 1.056 0.467) 1.441 1.990 ( -0.191 -1.941 -0.290) 1.972 2.034 ( 1.262 0.026 -1.130) 1.694 2.048 ( 0.220 -1.060 -0.297) 1.122 2.065 ( 2.922 0.335 2.236) 3.695 2.087 ( 1.407 -0.113 -0.664) 1.559 2.096 ( 0.826 -0.703 1.108) 1.550 2.109 ( -0.795 -0.271 -0.930) 1.253 2.134 ( -0.786 -1.479 -1.325) 2.135 2.148 ( -0.086 -2.891 -2.017) 3.526 2.169 ( 0.478 0.373 -0.463) 0.763 2.178 ( -1.590 1.946 0.050) 2.514 2.200 ( 0.295 -1.332 3.359) 3.625 2.234 ( 0.030 -1.318 -1.624) 2.092 2.241 ( -0.595 0.953 -0.589) 1.268 2.273 ( -0.920 -0.108 2.000) 2.204 2.303 ( 0.172 -0.171 -1.745) 1.762 2.329 ( 0.197 -0.330 -1.718) 1.760 2.349 ( 1.036 -0.430 0.907) 1.442 2.352 ( 0.241 -0.568 0.749) 0.971 2.363 ( 0.780 0.465 1.289) 1.576 2.397 ( 2.019 -0.347 -0.524) 2.114 2.428 ( -0.686 1.703 -0.428) 1.886 2.436 ( -0.721 -0.742 1.807) 2.082 2.458 ( -1.304 0.543 -0.630) 1.546 2.487 ( -1.472 0.920 -0.280) 1.759 2.516 ( -0.199 1.351 -0.870) 1.619 2.541 ( -0.615 1.034 -0.494) 1.300 2.580 ( -0.900 -2.717 -1.963) 3.470 2.598 ( 0.483 0.457 0.845) 1.075 2.621 ( 1.734 -0.835 0.211) 1.936 2.632 ( 1.083 0.102 0.938) 1.437 2.668 ( 0.948 -0.012 0.536) 1.089 2.673 ( -0.912 0.912 -0.049) 1.291 2.695 ( 0.715 -1.106 -0.603) 1.448 2.705 ( -0.853 0.950 0.821) 1.518 2.716 ( -0.159 1.661 -1.910) 2.536 2.731 ( -1.563 0.024 1.707) 2.315 2.766 ( 0.442 0.015 -0.385) 0.586 2.822 ( -0.810 -0.224 -1.210) 1.473 2.833 ( -1.374 1.177 1.051) 2.092 2.859 ( 0.433 -1.302 0.725) 1.552 2.879 ( -0.057 -2.337 0.648) 2.426 2.919 ( 0.447 -1.792 0.683) 1.969 2.927 ( 0.298 1.534 -1.390) 2.092 2.958 ( 0.035 2.508 -0.112) 2.511 2.962 ( -0.060 1.033 -0.514) 1.155 2.970 ( 0.120 1.083 -0.170) 1.102 2.988 ( 0.394 1.529 -1.194) 1.980 3.023 ( 0.394 -1.371 0.225) 1.444 3.080 ( 0.269 0.973 0.045) 1.010 3.096 ( -0.488 1.502 0.047) 1.579 3.131 ( -0.067 -1.431 -0.277) 1.459 3.153 ( 0.145 1.562 0.005) 1.569 3.176 ( -0.907 0.513 -0.410) 1.120 3.220 ( -0.822 -2.617 0.306) 2.760 3.285 ( -0.105 0.286 -0.229) 0.382 3.311 ( 0.127 0.032 -0.283) 0.312 3.398 ( 0.612 1.128 0.166) 1.294 3.408 ( 0.062 0.672 0.122) 0.686 3.749 ( 0.530 2.476 0.191) 2.539 3.781 ( 0.709 1.812 -0.595) 2.035 4.013 ( -0.114 5.193 0.285) 5.202 4.078 ( 0.892 1.757 -0.920) 2.174 4.605 ( 4.737 0.529 8.350) 9.615 4.680 ( 1.239 -2.423 9.484) 9.867 4.787 ( -0.016 0.183 -0.734) 0.757 4.815 ( -1.063 0.856 1.548) 2.063 4.852 ( -1.502 0.274 -4.672) 4.915 4.899 ( 2.045 0.856 5.278) 5.724 4.991 ( -2.417 -0.408 -6.660) 7.097 5.028 ( -2.915 -0.198 -6.244) 6.894 5.268 ( 0.918 0.146 1.872) 2.091 5.310 ( 0.733 -0.094 1.354) 1.542 5.459 ( -1.200 3.315 -0.856) 3.628 5.599 ( 1.584 1.039 -0.581) 1.982 5.612 ( 1.865 -2.594 0.964) 3.338 5.700 ( -2.032 -0.138 -3.826) 4.334 5.717 ( 1.273 -1.719 -0.235) 2.152 5.787 ( -3.613 -2.749 -3.611) 5.801 6.016 ( -0.142 -0.481 -0.699) 0.861 6.063 ( 0.675 -3.508 0.555) 3.616 6.183 ( 0.382 0.630 2.557) 2.661 6.226 ( 0.551 -0.274 2.023) 2.115 ======================= Grid point 10 (7/33) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 -11.958 0.000) 11.958 0.447 ( 0.000 11.958 0.000) 11.958 0.520 ( 0.000 -11.165 0.000) 11.165 0.520 ( 0.000 11.165 0.000) 11.165 0.681 ( 0.000 -9.093 0.000) 9.093 0.681 ( 0.000 9.093 0.000) 9.093 0.726 ( 0.000 -0.465 0.000) 0.465 0.726 ( 0.000 0.465 0.000) 0.465 0.884 ( 0.000 -1.279 0.000) 1.279 0.884 ( 0.000 1.279 0.000) 1.279 0.950 ( 0.000 -1.427 0.000) 1.427 0.950 ( 0.000 1.427 0.000) 1.427 1.009 ( 0.000 -0.074 0.000) 0.074 1.009 ( 0.000 0.074 0.000) 0.074 1.081 ( 0.000 -4.309 0.000) 4.309 1.081 ( 0.000 4.309 0.000) 4.309 1.087 ( 0.000 -0.054 0.000) 0.054 1.087 ( 0.000 0.054 0.000) 0.054 1.142 ( 0.000 -1.709 0.000) 1.709 1.142 ( 0.000 1.709 0.000) 1.709 1.197 ( 0.000 -1.317 0.000) 1.317 1.197 ( 0.000 1.317 0.000) 1.317 1.215 ( 0.000 -2.415 0.000) 2.415 1.215 ( 0.000 2.415 0.000) 2.415 1.280 ( 0.000 -0.432 0.000) 0.432 1.280 ( 0.000 0.432 0.000) 0.432 1.340 ( 0.000 -0.361 0.000) 0.361 1.340 ( 0.000 0.361 0.000) 0.361 1.394 ( 0.000 -0.252 0.000) 0.252 1.394 ( 0.000 0.252 0.000) 0.252 1.420 ( 0.000 -0.725 0.000) 0.725 1.420 ( 0.000 0.725 0.000) 0.725 1.480 ( 0.000 -1.123 0.000) 1.123 1.480 ( 0.000 1.123 0.000) 1.123 1.526 ( 0.000 -1.104 0.000) 1.104 1.526 ( 0.000 1.104 0.000) 1.104 1.563 ( 0.000 -0.459 0.000) 0.459 1.563 ( 0.000 0.459 0.000) 0.459 1.574 ( 0.000 -2.971 0.000) 2.971 1.574 ( 0.000 2.971 0.000) 2.971 1.672 ( 0.000 -0.651 0.000) 0.651 1.672 ( 0.000 0.651 0.000) 0.651 1.703 ( 0.000 -2.496 0.000) 2.496 1.703 ( 0.000 2.496 0.000) 2.496 1.731 ( 0.000 -1.346 0.000) 1.346 1.731 ( 0.000 1.346 0.000) 1.346 1.767 ( 0.000 -0.992 0.000) 0.992 1.767 ( 0.000 0.992 0.000) 0.992 1.781 ( 0.000 -2.362 0.000) 2.362 1.781 ( 0.000 2.362 0.000) 2.362 1.826 ( 0.000 -0.503 0.000) 0.503 1.826 ( 0.000 0.503 0.000) 0.503 1.836 ( 0.000 -0.413 0.000) 0.413 1.836 ( 0.000 0.413 0.000) 0.413 1.864 ( 0.000 -1.136 0.000) 1.136 1.864 ( 0.000 1.136 0.000) 1.136 1.883 ( 0.000 -2.389 0.000) 2.389 1.883 ( 0.000 2.389 0.000) 2.389 1.939 ( 0.000 -3.574 0.000) 3.574 1.939 ( 0.000 3.574 0.000) 3.574 1.984 ( 0.000 -1.180 0.000) 1.180 1.984 ( 0.000 1.180 0.000) 1.180 2.005 ( 0.000 -2.080 0.000) 2.080 2.005 ( 0.000 2.080 0.000) 2.080 2.037 ( 0.000 -3.150 0.000) 3.150 2.037 ( 0.000 3.150 0.000) 3.150 2.078 ( 0.000 -1.388 0.000) 1.388 2.078 ( 0.000 1.388 0.000) 1.388 2.122 ( 0.000 -2.308 0.000) 2.308 2.122 ( 0.000 2.308 0.000) 2.308 2.150 ( 0.000 -0.005 0.000) 0.005 2.150 ( 0.000 0.005 0.000) 0.005 2.212 ( 0.000 -0.979 0.000) 0.979 2.212 ( 0.000 0.979 0.000) 0.979 2.261 ( 0.000 -0.644 0.000) 0.644 2.261 ( 0.000 0.644 0.000) 0.644 2.335 ( 0.000 -1.767 0.000) 1.767 2.335 ( 0.000 1.767 0.000) 1.767 2.383 ( 0.000 -1.217 0.000) 1.217 2.383 ( 0.000 1.217 0.000) 1.217 2.407 ( 0.000 -0.584 0.000) 0.584 2.407 ( 0.000 0.584 0.000) 0.584 2.435 ( 0.000 -0.469 0.000) 0.469 2.435 ( 0.000 0.469 0.000) 0.469 2.468 ( 0.000 -0.140 0.000) 0.140 2.468 ( 0.000 0.140 0.000) 0.140 2.531 ( 0.000 -2.452 0.000) 2.452 2.531 ( 0.000 2.452 0.000) 2.452 2.567 ( 0.000 -1.507 0.000) 1.507 2.567 ( 0.000 1.507 0.000) 1.507 2.602 ( 0.000 -1.905 0.000) 1.905 2.602 ( 0.000 1.905 0.000) 1.905 2.670 ( 0.000 -2.306 0.000) 2.306 2.670 ( 0.000 2.306 0.000) 2.306 2.721 ( 0.000 -0.710 0.000) 0.710 2.721 ( 0.000 0.710 0.000) 0.710 2.778 ( 0.000 -2.621 0.000) 2.621 2.778 ( 0.000 2.621 0.000) 2.621 2.831 ( 0.000 -2.365 0.000) 2.365 2.831 ( 0.000 2.365 0.000) 2.365 2.854 ( 0.000 -2.632 0.000) 2.632 2.854 ( 0.000 2.632 0.000) 2.632 2.879 ( 0.000 -1.015 0.000) 1.015 2.879 ( 0.000 1.015 0.000) 1.015 2.936 ( 0.000 -1.380 0.000) 1.380 2.936 ( 0.000 1.380 0.000) 1.380 2.951 ( 0.000 -3.125 0.000) 3.125 2.951 ( 0.000 3.125 0.000) 3.125 3.067 ( 0.000 -1.080 0.000) 1.080 3.067 ( 0.000 1.080 0.000) 1.080 3.099 ( 0.000 -2.899 0.000) 2.899 3.099 ( 0.000 2.899 0.000) 2.899 3.146 ( 0.000 -1.308 0.000) 1.308 3.146 ( 0.000 1.308 0.000) 1.308 3.231 ( 0.000 -0.891 0.000) 0.891 3.231 ( 0.000 0.891 0.000) 0.891 3.312 ( 0.000 -0.972 0.000) 0.972 3.312 ( 0.000 0.972 0.000) 0.972 3.395 ( 0.000 -0.602 0.000) 0.602 3.395 ( 0.000 0.602 0.000) 0.602 3.765 ( 0.000 -0.557 0.000) 0.557 3.765 ( 0.000 0.557 0.000) 0.557 4.152 ( 0.000 -6.020 0.000) 6.020 4.152 ( 0.000 6.020 0.000) 6.020 4.371 ( 0.000 -0.248 0.000) 0.248 4.371 ( 0.000 0.248 0.000) 0.248 4.616 ( 0.000 -1.839 0.000) 1.839 4.616 ( 0.000 1.839 0.000) 1.839 4.980 ( 0.000 -1.885 0.000) 1.885 4.980 ( 0.000 1.885 0.000) 1.885 5.192 ( 0.000 -2.352 0.000) 2.352 5.192 ( 0.000 2.352 0.000) 2.352 5.317 ( 0.000 -1.515 0.000) 1.515 5.317 ( 0.000 1.515 0.000) 1.515 5.468 ( 0.000 -3.871 0.000) 3.871 5.468 ( 0.000 3.871 0.000) 3.871 5.539 ( 0.000 -0.146 0.000) 0.146 5.539 ( 0.000 0.146 0.000) 0.146 5.914 ( 0.000 -1.304 0.000) 1.304 5.914 ( 0.000 1.304 0.000) 1.304 6.016 ( 0.000 -0.164 0.000) 0.164 6.016 ( 0.000 0.164 0.000) 0.164 6.141 ( 0.000 -1.953 0.000) 1.953 6.141 ( 0.000 1.953 0.000) 1.953 ======================= Grid point 12 (8/33) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -3.505 -12.072 -1.703) 12.686 0.465 ( -3.505 12.072 -1.703) 12.686 0.557 ( 2.252 -9.938 1.578) 10.311 0.557 ( 2.252 9.938 1.578) 10.311 0.697 ( 10.356 -4.009 -0.591) 11.121 0.697 ( 10.356 4.009 -0.591) 11.121 0.798 ( 1.806 -3.694 0.791) 4.187 0.798 ( 1.806 3.694 0.791) 4.187 0.881 ( -1.666 -1.921 -4.415) 5.095 0.881 ( -1.666 1.921 -4.415) 5.095 0.943 ( 2.255 -0.892 -0.407) 2.459 0.943 ( 2.255 0.892 -0.407) 2.459 1.031 ( -0.670 -3.181 2.180) 3.914 1.031 ( -0.670 3.181 2.180) 3.914 1.081 ( 2.083 -2.202 -0.488) 3.070 1.081 ( 2.083 2.202 -0.488) 3.070 1.095 ( 0.764 -1.266 1.695) 2.249 1.095 ( 0.764 1.266 1.695) 2.249 1.137 ( -1.717 -1.768 -0.776) 2.583 1.137 ( -1.717 1.768 -0.776) 2.583 1.171 ( 0.745 -1.834 2.091) 2.880 1.171 ( 0.745 1.834 2.091) 2.880 1.251 ( 1.108 -2.864 1.813) 3.566 1.251 ( 1.108 2.864 1.813) 3.566 1.283 ( -0.292 -2.133 -1.148) 2.440 1.283 ( -0.292 2.133 -1.148) 2.440 1.338 ( -0.693 -0.672 0.258) 1.000 1.338 ( -0.693 0.672 0.258) 1.000 1.375 ( -0.919 -1.780 1.105) 2.288 1.375 ( -0.919 1.780 1.105) 2.288 1.406 ( -2.263 -0.316 -0.923) 2.464 1.406 ( -2.263 0.316 -0.923) 2.464 1.453 ( -0.718 -0.399 0.035) 0.822 1.453 ( -0.718 0.399 0.035) 0.822 1.514 ( -1.560 -2.385 0.920) 2.995 1.514 ( -1.560 2.385 0.920) 2.995 1.537 ( -2.349 -0.405 -0.502) 2.436 1.537 ( -2.349 0.405 -0.502) 2.436 1.566 ( -0.241 -0.687 0.816) 1.093 1.566 ( -0.241 0.687 0.816) 1.093 1.639 ( -2.755 -3.169 -0.591) 4.240 1.639 ( -2.755 3.169 -0.591) 4.240 1.670 ( -3.382 -1.663 -1.298) 3.986 1.670 ( -3.382 1.663 -1.298) 3.986 1.721 ( -0.940 -3.061 1.900) 3.723 1.721 ( -0.940 3.061 1.900) 3.723 1.752 ( -1.548 -1.790 -0.708) 2.470 1.752 ( -1.548 1.790 -0.708) 2.470 1.775 ( -0.096 -1.639 -0.616) 1.753 1.775 ( -0.096 1.639 -0.616) 1.753 1.820 ( -0.065 -1.625 -0.375) 1.669 1.820 ( -0.065 1.625 -0.375) 1.669 1.863 ( -0.581 -2.666 -0.622) 2.799 1.863 ( -0.581 2.666 -0.622) 2.799 1.869 ( 1.365 -3.055 0.552) 3.392 1.869 ( 1.365 3.055 0.552) 3.392 1.908 ( 1.689 -0.777 -0.288) 1.881 1.908 ( 1.689 0.777 -0.288) 1.881 1.921 ( 1.039 -3.272 -2.841) 4.456 1.921 ( 1.039 3.272 -2.841) 4.456 1.986 ( -1.519 -1.220 1.035) 2.206 1.986 ( -1.519 1.220 1.035) 2.206 2.014 ( 2.052 -0.780 -0.315) 2.218 2.014 ( 2.052 0.780 -0.315) 2.218 2.039 ( 0.759 -1.899 -1.757) 2.696 2.039 ( 0.759 1.899 -1.757) 2.696 2.091 ( 0.984 -1.765 -0.792) 2.170 2.091 ( 0.984 1.765 -0.792) 2.170 2.128 ( 0.380 -0.798 0.550) 1.041 2.128 ( 0.380 0.798 0.550) 1.041 2.151 ( -0.061 -0.464 -1.683) 1.747 2.151 ( -0.061 0.464 -1.683) 1.747 2.209 ( -0.490 -1.499 0.805) 1.771 2.209 ( -0.490 1.499 0.805) 1.771 2.259 ( 0.296 -1.617 0.965) 1.906 2.259 ( 0.296 1.617 0.965) 1.906 2.312 ( -0.658 -0.726 -0.264) 1.015 2.312 ( -0.658 0.726 -0.264) 1.015 2.356 ( -2.005 -1.172 1.201) 2.615 2.356 ( -2.005 1.172 1.201) 2.615 2.405 ( -0.061 -1.074 0.383) 1.142 2.405 ( -0.061 1.074 0.383) 1.142 2.435 ( -0.972 -0.511 -0.567) 1.236 2.435 ( -0.972 0.511 -0.567) 1.236 2.499 ( 1.958 -0.957 0.041) 2.179 2.499 ( 1.958 0.957 0.041) 2.179 2.525 ( -0.107 -2.469 0.204) 2.480 2.525 ( -0.107 2.469 0.204) 2.480 2.577 ( 0.449 -0.899 -0.284) 1.044 2.577 ( 0.449 0.899 -0.284) 1.044 2.610 ( 0.588 -1.966 0.176) 2.059 2.610 ( 0.588 1.966 0.176) 2.059 2.666 ( -0.165 -1.192 -0.470) 1.292 2.666 ( -0.165 1.192 -0.470) 1.292 2.715 ( -0.755 -0.995 0.261) 1.276 2.715 ( -0.755 0.995 0.261) 1.276 2.758 ( -1.307 -2.072 -0.595) 2.520 2.758 ( -1.307 2.072 -0.595) 2.520 2.810 ( -1.927 -1.642 1.652) 3.023 2.810 ( -1.927 1.642 1.652) 3.023 2.840 ( -0.002 -0.403 0.020) 0.403 2.840 ( -0.002 0.403 0.020) 0.403 2.896 ( -0.021 -0.733 -2.537) 2.641 2.896 ( -0.021 0.733 -2.537) 2.641 2.944 ( 0.952 -2.164 1.757) 2.945 2.944 ( 0.952 2.164 1.757) 2.945 2.967 ( 1.373 -1.046 -0.798) 1.902 2.967 ( 1.373 1.046 -0.798) 1.902 3.027 ( -2.164 -0.895 -1.720) 2.906 3.027 ( -2.164 0.895 -1.720) 2.906 3.102 ( -0.009 -1.933 -0.012) 1.933 3.102 ( -0.009 1.933 -0.012) 1.933 3.152 ( 0.210 -1.522 -0.221) 1.552 3.152 ( 0.210 1.522 -0.221) 1.552 3.203 ( -1.764 -1.497 0.406) 2.349 3.203 ( -1.764 1.497 0.406) 2.349 3.303 ( -0.249 -0.740 -0.960) 1.238 3.303 ( -0.249 0.740 -0.960) 1.238 3.400 ( 0.703 -0.599 0.010) 0.924 3.400 ( 0.703 0.599 0.010) 0.924 3.778 ( 1.112 -0.863 -0.490) 1.490 3.778 ( 1.112 0.863 -0.490) 1.490 4.103 ( -1.491 -1.756 -2.351) 3.292 4.103 ( -1.491 1.756 -2.351) 3.292 4.492 ( 5.033 -3.423 10.765) 12.367 4.492 ( 5.033 3.423 10.765) 12.367 4.703 ( 6.174 -1.814 7.140) 9.612 4.703 ( 6.174 1.814 7.140) 9.612 4.940 ( -3.012 -0.814 -2.786) 4.183 4.940 ( -3.012 0.814 -2.786) 4.183 5.125 ( -4.357 -1.303 -7.089) 8.422 5.125 ( -4.357 1.303 -7.089) 8.422 5.294 ( -1.711 -0.638 2.314) 2.948 5.294 ( -1.711 0.638 2.314) 2.948 5.525 ( 2.415 -1.561 -1.734) 3.358 5.525 ( 2.415 1.561 -1.734) 3.358 5.559 ( 3.772 -1.916 0.662) 4.282 5.559 ( 3.772 1.916 0.662) 4.282 5.847 ( -4.504 -2.169 -5.809) 7.663 5.847 ( -4.504 2.169 -5.809) 7.663 6.016 ( 0.322 -0.524 -1.018) 1.190 6.016 ( 0.322 0.524 -1.018) 1.190 6.170 ( 1.021 -1.621 5.181) 5.524 6.170 ( 1.021 1.621 5.181) 5.524 ======================= Grid point 14 (9/33) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( -2.683 -6.526 -0.793) 7.100 0.377 ( -2.683 6.526 -0.793) 7.100 0.618 ( 2.663 -6.899 0.873) 7.447 0.618 ( 2.663 6.899 0.873) 7.447 0.772 ( -1.802 -1.087 -2.136) 2.999 0.772 ( -1.802 1.087 -2.136) 2.999 0.810 ( -2.100 -2.515 -0.195) 3.282 0.810 ( -2.100 2.515 -0.195) 3.282 0.949 ( 6.321 -0.384 -1.596) 6.531 0.949 ( 6.321 0.384 -1.596) 6.531 0.976 ( 3.930 -3.729 2.016) 5.780 0.976 ( 3.930 3.729 2.016) 5.780 1.058 ( 2.115 -0.921 -1.644) 2.832 1.058 ( 2.115 0.921 -1.644) 2.832 1.090 ( -1.396 -2.069 0.449) 2.536 1.090 ( -1.396 2.069 0.449) 2.536 1.119 ( 0.375 -2.145 -1.820) 2.838 1.119 ( 0.375 2.145 -1.820) 2.838 1.133 ( 2.380 -1.635 2.161) 3.606 1.133 ( 2.380 1.635 2.161) 3.606 1.210 ( -0.790 -1.791 0.682) 2.073 1.210 ( -0.790 1.791 0.682) 2.073 1.255 ( -0.371 -0.315 2.823) 2.864 1.255 ( -0.371 0.315 2.823) 2.864 1.281 ( 0.132 -1.384 -0.083) 1.393 1.281 ( 0.132 1.384 -0.083) 1.393 1.330 ( 1.318 -0.215 0.481) 1.419 1.330 ( 1.318 0.215 0.481) 1.419 1.359 ( -1.004 -0.676 0.346) 1.258 1.359 ( -1.004 0.676 0.346) 1.258 1.380 ( -0.357 -2.651 -0.133) 2.678 1.380 ( -0.357 2.651 -0.133) 2.678 1.420 ( -2.897 -0.938 -0.053) 3.046 1.420 ( -2.897 0.938 -0.053) 3.046 1.469 ( -1.057 -2.319 -0.290) 2.565 1.469 ( -1.057 2.319 -0.290) 2.565 1.505 ( -2.576 -1.833 1.089) 3.344 1.505 ( -2.576 1.833 1.089) 3.344 1.543 ( -1.833 -2.346 -1.282) 3.242 1.543 ( -1.833 2.346 -1.282) 3.242 1.592 ( -0.071 -0.391 -0.373) 0.545 1.592 ( -0.071 0.391 -0.373) 0.545 1.623 ( 0.083 -2.024 0.635) 2.123 1.623 ( 0.083 2.024 0.635) 2.123 1.673 ( -3.718 -2.399 -1.534) 4.684 1.673 ( -3.718 2.399 -1.534) 4.684 1.719 ( -0.113 -1.152 0.132) 1.165 1.719 ( -0.113 1.152 0.132) 1.165 1.801 ( 1.040 -1.073 1.613) 2.199 1.801 ( 1.040 1.073 1.613) 2.199 1.833 ( 0.507 -0.649 -0.354) 0.897 1.833 ( 0.507 0.649 -0.354) 0.897 1.841 ( -0.756 -0.806 -0.484) 1.207 1.841 ( -0.756 0.806 -0.484) 1.207 1.887 ( 0.146 -1.119 0.786) 1.375 1.887 ( 0.146 1.119 0.786) 1.375 1.899 ( -0.232 -1.171 -0.966) 1.536 1.899 ( -0.232 1.171 -0.966) 1.536 1.929 ( -0.460 -2.128 -0.815) 2.325 1.929 ( -0.460 2.128 -0.815) 2.325 1.993 ( 0.917 -2.503 0.231) 2.675 1.993 ( 0.917 2.503 0.231) 2.675 2.030 ( 1.050 -0.602 -2.725) 2.981 2.030 ( 1.050 0.602 -2.725) 2.981 2.068 ( 1.005 -1.795 0.277) 2.076 2.068 ( 1.005 1.795 0.277) 2.076 2.091 ( -1.640 -0.766 -0.593) 1.905 2.091 ( -1.640 0.766 -0.593) 1.905 2.118 ( 1.876 -1.308 0.045) 2.287 2.118 ( 1.876 1.308 0.045) 2.287 2.161 ( -0.657 -3.872 0.620) 3.976 2.161 ( -0.657 3.872 0.620) 3.976 2.204 ( 0.009 -0.867 0.598) 1.053 2.204 ( 0.009 0.867 0.598) 1.053 2.301 ( -0.862 -0.704 -1.293) 1.706 2.301 ( -0.862 0.704 -1.293) 1.706 2.304 ( 2.650 -3.548 0.808) 4.502 2.304 ( 2.650 3.548 0.808) 4.502 2.333 ( 0.329 -0.891 0.290) 0.993 2.333 ( 0.329 0.891 0.290) 0.993 2.392 ( -1.128 -1.808 -0.499) 2.189 2.392 ( -1.128 1.808 -0.499) 2.189 2.422 ( -0.596 -1.950 1.094) 2.314 2.422 ( -0.596 1.950 1.094) 2.314 2.502 ( -1.497 -3.934 -0.377) 4.226 2.502 ( -1.497 3.934 -0.377) 4.226 2.521 ( -0.072 -1.131 0.073) 1.136 2.521 ( -0.072 1.131 0.073) 1.136 2.586 ( 0.668 -1.982 0.113) 2.094 2.586 ( 0.668 1.982 0.113) 2.094 2.625 ( 0.622 -1.699 -0.189) 1.819 2.625 ( 0.622 1.699 -0.189) 1.819 2.662 ( -0.280 -0.780 -0.089) 0.833 2.662 ( -0.280 0.780 -0.089) 0.833 2.701 ( -0.240 -0.134 -0.040) 0.278 2.701 ( -0.240 0.134 -0.040) 0.278 2.740 ( -0.276 -1.327 -0.294) 1.387 2.740 ( -0.276 1.327 -0.294) 1.387 2.801 ( -0.147 -2.517 2.200) 3.346 2.801 ( -0.147 2.517 2.200) 3.346 2.841 ( -0.021 -0.299 0.040) 0.303 2.841 ( -0.021 0.299 0.040) 0.303 2.865 ( -1.126 -2.110 -1.793) 2.989 2.865 ( -1.126 2.110 -1.793) 2.989 2.974 ( 0.482 -1.612 2.141) 2.722 2.974 ( 0.482 1.612 2.141) 2.722 2.981 ( 0.597 -0.977 -2.024) 2.325 2.981 ( 0.597 0.977 -2.024) 2.325 3.001 ( -0.003 -0.122 -0.938) 0.946 3.001 ( -0.003 0.122 -0.938) 0.946 3.098 ( -0.170 -1.236 -0.212) 1.265 3.098 ( -0.170 1.236 -0.212) 1.265 3.143 ( -0.613 -2.820 -0.078) 2.887 3.143 ( -0.613 2.820 -0.078) 2.887 3.190 ( -0.075 -0.689 0.308) 0.759 3.190 ( -0.075 0.689 0.308) 0.759 3.298 ( -0.022 -0.938 -0.288) 0.982 3.298 ( -0.022 0.938 -0.288) 0.982 3.414 ( 0.422 -0.280 0.139) 0.525 3.414 ( 0.422 0.280 0.139) 0.525 3.795 ( 0.542 -1.106 -0.274) 1.262 3.795 ( 0.542 1.106 -0.274) 1.262 4.086 ( -0.019 -1.532 -0.307) 1.563 4.086 ( -0.019 1.532 -0.307) 1.563 4.630 ( 4.443 -2.092 9.229) 10.454 4.630 ( 4.443 2.092 9.229) 10.454 4.806 ( -2.232 -1.399 -3.056) 4.035 4.806 ( -2.232 1.399 -3.056) 4.035 4.880 ( 1.157 -2.168 3.027) 3.899 4.880 ( 1.157 2.168 3.027) 3.899 5.011 ( -2.610 -1.544 -6.323) 7.012 5.011 ( -2.610 1.544 -6.323) 7.012 5.289 ( 0.001 -1.660 1.534) 2.260 5.289 ( 0.001 1.660 1.534) 2.260 5.538 ( 0.373 -4.224 -0.132) 4.242 5.538 ( 0.373 4.224 -0.132) 4.242 5.650 ( 3.347 -3.488 0.236) 4.840 5.650 ( 3.347 3.488 0.236) 4.840 5.732 ( -3.764 -2.464 -3.778) 5.875 5.732 ( -3.764 2.464 -3.778) 5.875 6.016 ( 0.016 -0.971 -0.427) 1.060 6.016 ( 0.016 0.971 -0.427) 1.060 6.206 ( 0.587 -1.419 2.354) 2.810 6.206 ( 0.587 1.419 2.354) 2.810 ======================= Grid point 25 (10/33) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.197 ( 2.327 0.000 11.039) 11.281 0.259 ( 0.112 0.000 12.846) 12.846 0.346 ( 0.749 0.000 16.071) 16.088 0.656 ( -1.944 0.000 -10.113) 10.298 0.706 ( -0.863 0.000 -7.876) 7.924 0.822 ( 0.640 0.000 0.237) 0.683 0.832 ( -1.216 0.000 -7.017) 7.122 0.877 ( -0.221 0.000 2.207) 2.218 0.922 ( -0.257 0.000 0.380) 0.459 0.925 ( -0.587 0.000 3.219) 3.272 0.961 ( -0.148 0.000 2.330) 2.335 1.011 ( -0.248 0.000 -0.065) 0.256 1.035 ( -1.377 0.000 0.505) 1.467 1.060 ( 2.313 0.000 0.529) 2.372 1.063 ( 1.424 0.000 -1.541) 2.098 1.099 ( -0.336 0.000 0.175) 0.379 1.106 ( -0.650 0.000 1.262) 1.419 1.136 ( 4.523 0.000 2.492) 5.164 1.187 ( 1.171 0.000 -1.549) 1.942 1.212 ( -1.010 0.000 0.582) 1.166 1.213 ( 0.380 0.000 -4.273) 4.290 1.258 ( 1.906 0.000 0.102) 1.908 1.288 ( 1.255 0.000 -2.233) 2.561 1.297 ( -1.974 0.000 -1.182) 2.301 1.297 ( 0.550 0.000 -3.361) 3.406 1.308 ( 1.568 0.000 1.376) 2.086 1.329 ( 0.089 0.000 -0.704) 0.710 1.347 ( 1.436 0.000 1.474) 2.058 1.356 ( 1.409 0.000 -2.342) 2.733 1.359 ( 0.818 0.000 -0.700) 1.077 1.411 ( -1.274 0.000 2.080) 2.439 1.440 ( -1.762 0.000 0.041) 1.763 1.442 ( 0.330 0.000 -3.406) 3.422 1.463 ( 0.175 0.000 -2.785) 2.790 1.478 ( -0.120 0.000 0.333) 0.354 1.522 ( 0.915 0.000 -1.709) 1.939 1.539 ( -0.115 0.000 -2.317) 2.320 1.554 ( -2.223 0.000 2.206) 3.132 1.560 ( 0.896 0.000 0.113) 0.903 1.581 ( 0.250 0.000 1.342) 1.365 1.594 ( -2.495 0.000 0.829) 2.629 1.627 ( -3.261 0.000 -1.668) 3.663 1.637 ( 0.224 0.000 0.161) 0.276 1.664 ( 2.541 0.000 -0.278) 2.556 1.667 ( 0.704 0.000 -2.957) 3.040 1.687 ( 1.574 0.000 0.757) 1.747 1.699 ( 1.970 0.000 3.636) 4.135 1.701 ( 1.181 0.000 -2.493) 2.758 1.747 ( -3.151 0.000 2.445) 3.989 1.759 ( 0.893 0.000 -0.902) 1.269 1.781 ( -1.102 0.000 -3.663) 3.825 1.800 ( -0.785 0.000 -0.524) 0.944 1.805 ( -1.846 0.000 0.253) 1.863 1.841 ( -1.434 0.000 3.915) 4.169 1.855 ( 2.797 0.000 -0.730) 2.891 1.878 ( 0.718 0.000 2.366) 2.473 1.892 ( -0.740 0.000 -2.244) 2.363 1.908 ( -0.435 0.000 0.626) 0.762 1.923 ( -1.425 0.000 -1.673) 2.197 1.932 ( -0.962 0.000 0.643) 1.158 1.951 ( 0.052 0.000 1.100) 1.101 1.954 ( -0.870 0.000 0.410) 0.962 1.973 ( 2.859 0.000 -0.680) 2.939 1.993 ( -2.210 0.000 -0.856) 2.370 2.012 ( -2.945 0.000 -2.250) 3.706 2.033 ( 3.981 0.000 -1.039) 4.115 2.073 ( 3.385 0.000 -0.268) 3.396 2.084 ( 0.793 0.000 -0.467) 0.921 2.107 ( -0.446 0.000 0.066) 0.451 2.117 ( 0.182 0.000 -1.320) 1.333 2.134 ( -4.377 0.000 2.287) 4.938 2.158 ( 0.460 0.000 2.358) 2.403 2.194 ( 0.317 0.000 -4.783) 4.793 2.212 ( -1.523 0.000 -2.907) 3.282 2.287 ( 0.450 0.000 -1.758) 1.814 2.310 ( -0.584 0.000 1.199) 1.334 2.327 ( -0.337 0.000 -1.034) 1.087 2.353 ( 0.071 0.000 -1.971) 1.972 2.363 ( 2.630 0.000 1.271) 2.921 2.377 ( 1.010 0.000 -1.341) 1.679 2.382 ( -4.315 0.000 -0.264) 4.323 2.432 ( -2.734 0.000 0.212) 2.743 2.458 ( 2.919 0.000 0.912) 3.059 2.462 ( -0.510 0.000 0.480) 0.701 2.462 ( -0.515 0.000 1.101) 1.215 2.486 ( -0.796 0.000 3.389) 3.481 2.533 ( 1.896 0.000 -2.279) 2.964 2.547 ( -1.024 0.000 -0.504) 1.141 2.549 ( -2.662 0.000 0.190) 2.669 2.559 ( 0.837 0.000 0.076) 0.840 2.565 ( -0.217 0.000 0.352) 0.413 2.592 ( -0.397 0.000 0.420) 0.578 2.607 ( 1.570 0.000 -0.110) 1.574 2.646 ( -2.563 0.000 -0.738) 2.667 2.674 ( -0.163 0.000 -0.544) 0.567 2.693 ( 1.405 0.000 1.531) 2.078 2.738 ( -1.301 0.000 -0.578) 1.423 2.759 ( -1.814 0.000 0.306) 1.840 2.764 ( -0.001 0.000 -0.748) 0.748 2.839 ( 1.098 0.000 -1.112) 1.563 2.848 ( 2.241 0.000 0.771) 2.370 2.872 ( -0.045 0.000 0.490) 0.492 2.904 ( -0.371 0.000 -0.659) 0.756 2.912 ( 0.768 0.000 0.842) 1.139 2.921 ( 0.894 0.000 -0.816) 1.210 2.928 ( 0.287 0.000 -0.435) 0.521 2.952 ( -1.133 0.000 0.094) 1.137 2.953 ( -0.633 0.000 0.256) 0.683 2.963 ( -1.003 0.000 1.264) 1.614 3.026 ( 0.745 0.000 0.992) 1.240 3.083 ( -1.402 0.000 1.897) 2.359 3.118 ( -0.249 0.000 2.455) 2.468 3.130 ( -0.281 0.000 -1.335) 1.364 3.197 ( 1.417 0.000 -0.680) 1.572 3.218 ( -1.319 0.000 -0.284) 1.350 3.233 ( 0.437 0.000 -0.697) 0.823 3.312 ( -3.886 0.000 1.369) 4.120 3.339 ( 2.890 0.000 -0.633) 2.958 3.361 ( -2.545 0.000 -0.116) 2.547 3.371 ( 1.673 0.000 -0.722) 1.822 3.705 ( 0.366 0.000 0.946) 1.015 3.725 ( -0.584 0.000 -0.009) 0.584 3.934 ( 0.395 0.000 1.061) 1.132 3.964 ( -3.569 0.000 -0.505) 3.604 4.517 ( 4.570 0.000 12.616) 13.418 4.651 ( 3.549 0.000 7.836) 8.602 4.735 ( 3.490 0.000 6.700) 7.554 4.900 ( 16.076 0.000 -2.070) 16.209 4.963 ( -3.050 0.000 -0.293) 3.064 5.033 ( -4.182 0.000 4.035) 5.811 5.053 ( -0.722 0.000 1.096) 1.312 5.117 ( -2.500 0.000 -7.579) 7.981 5.257 ( -1.778 0.000 -4.766) 5.087 5.264 ( 12.167 0.000 -0.177) 12.169 5.496 ( 2.169 0.000 -2.493) 3.305 5.523 ( -0.985 0.000 -1.267) 1.605 5.610 ( -0.153 0.000 0.435) 0.462 5.682 ( -16.188 0.000 0.428) 16.193 5.706 ( -0.049 0.000 -2.530) 2.531 5.838 ( -1.528 0.000 -10.891) 10.998 6.041 ( -1.173 0.000 1.754) 2.110 6.128 ( 5.843 0.000 -1.645) 6.070 6.197 ( 2.159 0.000 2.893) 3.610 6.203 ( -1.309 0.000 3.889) 4.103 ======================= Grid point 26 (11/33) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 5.581 0.000 11.015) 12.348 0.396 ( 6.972 0.000 9.975) 12.170 0.616 ( 14.595 0.000 5.082) 15.455 0.621 ( 2.704 0.000 -10.107) 10.462 0.690 ( 3.406 0.000 -5.956) 6.861 0.816 ( 2.620 0.000 -4.653) 5.340 0.855 ( -2.205 0.000 0.796) 2.345 0.858 ( -1.659 0.000 -1.149) 2.018 0.907 ( 1.128 0.000 1.012) 1.515 0.948 ( -2.268 0.000 3.419) 4.103 0.966 ( 0.683 0.000 2.191) 2.295 0.990 ( 3.050 0.000 2.010) 3.652 1.031 ( 2.224 0.000 0.214) 2.234 1.043 ( -0.701 0.000 -2.041) 2.158 1.094 ( 1.489 0.000 -2.459) 2.875 1.121 ( 0.294 0.000 2.185) 2.204 1.146 ( 2.534 0.000 -1.594) 2.993 1.174 ( -1.220 0.000 -2.129) 2.454 1.179 ( -0.290 0.000 -2.589) 2.605 1.193 ( 0.865 0.000 -1.850) 2.042 1.206 ( 0.227 0.000 1.951) 1.964 1.240 ( -2.203 0.000 -2.146) 3.075 1.252 ( -1.126 0.000 -0.510) 1.236 1.281 ( -0.216 0.000 2.793) 2.802 1.305 ( -1.446 0.000 -0.583) 1.559 1.326 ( 0.964 0.000 -3.439) 3.571 1.337 ( 1.081 0.000 -0.787) 1.337 1.366 ( -0.299 0.000 -0.575) 0.648 1.384 ( 2.574 0.000 -3.051) 3.991 1.393 ( -0.870 0.000 -0.707) 1.121 1.398 ( -1.504 0.000 1.363) 2.030 1.427 ( 1.239 0.000 0.135) 1.247 1.439 ( -0.563 0.000 -3.234) 3.283 1.453 ( 0.531 0.000 -1.515) 1.605 1.468 ( -0.537 0.000 -0.016) 0.537 1.503 ( -0.895 0.000 -0.301) 0.945 1.520 ( 0.325 0.000 -2.087) 2.112 1.533 ( -1.606 0.000 -1.178) 1.991 1.539 ( -4.007 0.000 0.015) 4.007 1.565 ( -0.094 0.000 1.682) 1.685 1.571 ( -1.103 0.000 1.011) 1.496 1.612 ( 0.666 0.000 1.221) 1.391 1.627 ( -1.316 0.000 -0.414) 1.380 1.644 ( -1.478 0.000 -3.163) 3.492 1.646 ( -3.357 0.000 2.123) 3.972 1.676 ( -3.863 0.000 1.778) 4.253 1.693 ( -0.962 0.000 -1.825) 2.063 1.700 ( -1.088 0.000 4.352) 4.486 1.730 ( -0.120 0.000 -1.949) 1.952 1.735 ( -0.431 0.000 0.739) 0.855 1.756 ( -1.382 0.000 1.211) 1.838 1.800 ( -0.193 0.000 1.177) 1.193 1.820 ( -0.512 0.000 -4.624) 4.653 1.836 ( 0.397 0.000 1.136) 1.204 1.855 ( -0.873 0.000 1.233) 1.511 1.867 ( -0.595 0.000 -2.406) 2.479 1.874 ( 0.647 0.000 0.364) 0.742 1.903 ( -1.289 0.000 -1.049) 1.662 1.927 ( 0.776 0.000 -0.133) 0.787 1.949 ( -0.628 0.000 -1.615) 1.733 1.959 ( 1.804 0.000 0.284) 1.826 1.988 ( 2.847 0.000 -1.904) 3.425 1.999 ( 4.475 0.000 2.930) 5.349 2.012 ( 1.587 0.000 -0.996) 1.874 2.012 ( 1.854 0.000 -2.124) 2.820 2.051 ( -0.807 0.000 -0.119) 0.816 2.078 ( 0.205 0.000 3.462) 3.468 2.098 ( 0.480 0.000 -0.743) 0.885 2.099 ( 0.774 0.000 -0.471) 0.906 2.141 ( 2.911 0.000 -1.712) 3.377 2.145 ( 0.907 0.000 -1.375) 1.647 2.164 ( -0.489 0.000 -4.889) 4.914 2.202 ( 1.210 0.000 1.900) 2.253 2.223 ( 0.721 0.000 -0.994) 1.228 2.278 ( -1.604 0.000 1.394) 2.125 2.282 ( -0.863 0.000 -1.285) 1.548 2.318 ( 1.487 0.000 -0.755) 1.667 2.328 ( -0.726 0.000 -0.390) 0.824 2.349 ( 0.363 0.000 0.243) 0.437 2.361 ( -3.660 0.000 -0.741) 3.734 2.391 ( 0.700 0.000 0.205) 0.730 2.420 ( 1.074 0.000 1.906) 2.188 2.431 ( -1.430 0.000 1.771) 2.277 2.447 ( -1.521 0.000 -0.306) 1.552 2.471 ( -0.297 0.000 2.064) 2.085 2.481 ( -1.929 0.000 0.192) 1.939 2.514 ( 0.323 0.000 0.617) 0.696 2.533 ( 1.246 0.000 -1.183) 1.718 2.570 ( -1.613 0.000 -0.608) 1.724 2.576 ( 2.260 0.000 -2.201) 3.154 2.604 ( 2.220 0.000 -0.596) 2.299 2.615 ( 0.166 0.000 0.211) 0.268 2.624 ( 2.517 0.000 1.515) 2.937 2.651 ( 2.011 0.000 0.311) 2.035 2.676 ( 0.566 0.000 0.403) 0.695 2.694 ( -2.454 0.000 1.304) 2.779 2.732 ( 1.453 0.000 1.561) 2.132 2.743 ( -1.604 0.000 -0.842) 1.812 2.750 ( 1.204 0.000 -1.520) 1.939 2.824 ( -3.144 0.000 -2.336) 3.917 2.849 ( -1.353 0.000 -0.995) 1.680 2.874 ( 0.588 0.000 -0.972) 1.137 2.896 ( 0.028 0.000 -1.123) 1.124 2.914 ( 0.416 0.000 0.505) 0.654 2.929 ( -0.600 0.000 2.405) 2.479 2.935 ( -0.047 0.000 0.725) 0.727 2.946 ( 1.000 0.000 -0.602) 1.167 2.952 ( 0.229 0.000 1.347) 1.366 2.999 ( 1.993 0.000 1.625) 2.571 3.041 ( 0.385 0.000 -0.046) 0.387 3.056 ( -1.224 0.000 1.752) 2.137 3.111 ( -0.921 0.000 -0.566) 1.081 3.124 ( -0.303 0.000 2.630) 2.647 3.184 ( -1.631 0.000 -0.547) 1.721 3.196 ( -0.987 0.000 0.603) 1.157 3.244 ( 0.308 0.000 -0.548) 0.629 3.284 ( 0.523 0.000 -0.889) 1.031 3.304 ( -2.635 0.000 -0.238) 2.646 3.387 ( 1.738 0.000 0.474) 1.801 3.398 ( 0.767 0.000 0.869) 1.159 3.718 ( 0.503 0.000 0.962) 1.086 3.725 ( 0.787 0.000 -0.540) 0.954 3.963 ( 1.264 0.000 2.564) 2.858 3.972 ( 2.925 0.000 -1.046) 3.106 4.655 ( 2.439 0.000 8.283) 8.634 4.753 ( -1.061 0.000 -0.566) 1.202 4.807 ( -1.053 0.000 -0.187) 1.069 4.885 ( -4.822 0.000 2.186) 5.295 4.908 ( -1.844 0.000 -0.479) 1.905 4.935 ( -1.156 0.000 -6.133) 6.242 4.992 ( 0.652 0.000 6.775) 6.806 5.121 ( -1.623 0.000 2.355) 2.860 5.238 ( 2.299 0.000 -3.267) 3.995 5.341 ( -7.192 0.000 5.411) 9.000 5.483 ( -1.897 0.000 2.183) 2.892 5.528 ( 4.801 0.000 -7.143) 8.606 5.574 ( -2.267 0.000 -2.849) 3.641 5.606 ( 5.556 0.000 0.930) 5.633 5.733 ( 1.311 0.000 2.124) 2.496 5.765 ( -1.397 0.000 -7.822) 7.946 6.016 ( -1.125 0.000 -0.152) 1.135 6.145 ( -1.031 0.000 -0.712) 1.253 6.210 ( -0.179 0.000 0.695) 0.718 6.240 ( 0.578 0.000 1.781) 1.873 ======================= Grid point 27 (12/33) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 3.874 0.000 7.656) 8.581 0.581 ( 7.280 0.000 4.127) 8.368 0.670 ( 5.114 0.000 -2.410) 5.654 0.718 ( -9.180 0.000 1.460) 9.295 0.726 ( 4.255 0.000 -4.523) 6.209 0.736 ( -3.003 0.000 1.118) 3.205 0.867 ( 2.867 0.000 -1.523) 3.247 0.899 ( 1.153 0.000 0.742) 1.371 0.954 ( 4.393 0.000 1.108) 4.530 0.981 ( -2.094 0.000 -1.357) 2.496 0.982 ( 3.344 0.000 -2.904) 4.429 1.063 ( 2.721 0.000 0.678) 2.804 1.072 ( 2.445 0.000 1.349) 2.792 1.075 ( 1.204 0.000 -1.147) 1.663 1.094 ( -0.040 0.000 -3.698) 3.698 1.144 ( -1.006 0.000 -2.517) 2.711 1.158 ( -0.636 0.000 -3.769) 3.822 1.173 ( 4.651 0.000 4.568) 6.519 1.176 ( 2.115 0.000 -1.099) 2.383 1.206 ( 1.819 0.000 -0.791) 1.983 1.210 ( -1.701 0.000 3.293) 3.707 1.222 ( -1.774 0.000 -1.033) 2.053 1.254 ( 1.807 0.000 -1.331) 2.244 1.258 ( -2.588 0.000 -1.170) 2.840 1.295 ( 1.363 0.000 1.087) 1.744 1.313 ( 0.684 0.000 -2.762) 2.845 1.326 ( -0.839 0.000 0.382) 0.922 1.365 ( 1.306 0.000 -0.493) 1.396 1.370 ( -0.790 0.000 0.052) 0.791 1.383 ( -2.442 0.000 -1.218) 2.728 1.402 ( -1.571 0.000 -3.350) 3.700 1.404 ( -2.152 0.000 0.844) 2.311 1.422 ( -1.553 0.000 -0.403) 1.605 1.431 ( 2.354 0.000 -1.654) 2.877 1.448 ( -0.373 0.000 -2.451) 2.479 1.456 ( -1.691 0.000 0.517) 1.768 1.506 ( -2.386 0.000 -0.404) 2.420 1.516 ( 0.523 0.000 -1.171) 1.283 1.519 ( -3.464 0.000 3.439) 4.881 1.536 ( -0.684 0.000 0.484) 0.838 1.544 ( 0.239 0.000 -0.771) 0.807 1.587 ( -1.556 0.000 -1.126) 1.920 1.589 ( -1.614 0.000 -0.730) 1.772 1.611 ( 0.866 0.000 2.382) 2.534 1.630 ( 2.021 0.000 -2.011) 2.851 1.639 ( -1.984 0.000 -0.006) 1.984 1.686 ( -0.153 0.000 0.565) 0.585 1.689 ( -4.778 0.000 0.903) 4.863 1.693 ( -1.845 0.000 -4.721) 5.069 1.735 ( 0.986 0.000 5.742) 5.826 1.738 ( 0.734 0.000 0.478) 0.876 1.776 ( 1.054 0.000 0.728) 1.281 1.806 ( 0.287 0.000 0.239) 0.374 1.823 ( -2.039 0.000 0.695) 2.154 1.839 ( -0.489 0.000 -4.459) 4.485 1.860 ( -0.881 0.000 0.193) 0.902 1.860 ( -0.316 0.000 -2.023) 2.047 1.937 ( 1.324 0.000 1.601) 2.078 1.940 ( 0.165 0.000 -0.696) 0.716 1.955 ( 2.034 0.000 -1.069) 2.298 1.985 ( 0.065 0.000 -1.645) 1.646 2.003 ( 0.866 0.000 -1.640) 1.855 2.006 ( 0.295 0.000 1.133) 1.171 2.040 ( 0.135 0.000 -1.673) 1.679 2.081 ( 1.932 0.000 -0.411) 1.976 2.082 ( 1.017 0.000 0.216) 1.040 2.092 ( -0.702 0.000 -4.452) 4.507 2.099 ( -1.143 0.000 -1.350) 1.768 2.124 ( 2.691 0.000 2.568) 3.720 2.130 ( 0.591 0.000 2.755) 2.818 2.147 ( 0.945 0.000 0.269) 0.982 2.179 ( 0.759 0.000 -4.312) 4.379 2.213 ( -0.219 0.000 1.418) 1.435 2.237 ( 2.227 0.000 -1.161) 2.511 2.263 ( -0.875 0.000 2.490) 2.640 2.288 ( -2.152 0.000 1.137) 2.434 2.294 ( 1.202 0.000 -2.616) 2.879 2.319 ( 0.014 0.000 1.865) 1.866 2.342 ( 0.768 0.000 -1.336) 1.541 2.373 ( 1.127 0.000 -0.636) 1.294 2.392 ( -1.429 0.000 0.916) 1.697 2.420 ( -1.627 0.000 -0.566) 1.722 2.434 ( -1.042 0.000 -0.740) 1.278 2.446 ( 1.185 0.000 2.953) 3.182 2.449 ( 1.045 0.000 2.031) 2.284 2.495 ( 0.647 0.000 3.680) 3.736 2.529 ( 0.313 0.000 0.327) 0.453 2.533 ( -0.544 0.000 1.567) 1.659 2.553 ( 1.677 0.000 -3.289) 3.692 2.610 ( -0.747 0.000 0.809) 1.101 2.615 ( 2.522 0.000 -2.006) 3.222 2.634 ( 0.620 0.000 -0.355) 0.715 2.646 ( -3.215 0.000 -2.288) 3.947 2.650 ( 0.111 0.000 0.112) 0.158 2.687 ( 0.921 0.000 0.987) 1.350 2.690 ( 0.330 0.000 1.676) 1.708 2.715 ( -0.643 0.000 0.184) 0.669 2.743 ( -0.179 0.000 -1.825) 1.833 2.746 ( -1.528 0.000 -2.017) 2.531 2.784 ( 1.528 0.000 -0.031) 1.529 2.841 ( 0.228 0.000 -0.845) 0.875 2.882 ( 0.775 0.000 -0.334) 0.844 2.888 ( -0.261 0.000 0.528) 0.589 2.912 ( -0.136 0.000 -0.210) 0.250 2.922 ( -0.676 0.000 2.417) 2.510 2.944 ( 0.249 0.000 -0.076) 0.261 2.955 ( -0.479 0.000 -0.524) 0.710 2.959 ( 0.057 0.000 -0.061) 0.083 3.027 ( -0.170 0.000 3.015) 3.020 3.044 ( 0.111 0.000 -0.233) 0.258 3.063 ( 0.735 0.000 0.817) 1.099 3.100 ( 0.015 0.000 0.575) 0.575 3.126 ( -0.965 0.000 2.382) 2.570 3.170 ( 0.709 0.000 1.087) 1.297 3.179 ( -0.973 0.000 1.203) 1.548 3.247 ( 0.655 0.000 -2.212) 2.307 3.263 ( -1.384 0.000 0.098) 1.388 3.294 ( 0.606 0.000 -0.889) 1.076 3.405 ( -0.460 0.000 1.192) 1.277 3.410 ( 0.328 0.000 0.859) 0.920 3.729 ( 0.147 0.000 0.384) 0.411 3.743 ( 1.058 0.000 -0.872) 1.371 3.986 ( -0.720 0.000 3.239) 3.318 4.033 ( 3.009 0.000 -0.984) 3.166 4.593 ( -5.422 0.000 -6.832) 8.722 4.605 ( -5.584 0.000 -8.306) 10.009 4.788 ( -4.081 0.000 -4.210) 5.864 4.798 ( -0.682 0.000 -3.446) 3.513 4.921 ( 2.537 0.000 6.956) 7.405 5.018 ( -5.453 0.000 4.672) 7.181 5.070 ( 4.537 0.000 13.565) 14.303 5.075 ( 2.561 0.000 8.296) 8.682 5.260 ( -0.031 0.000 -2.327) 2.328 5.299 ( -0.535 0.000 -1.627) 1.712 5.463 ( -3.438 0.000 3.475) 4.889 5.557 ( 3.214 0.000 0.006) 3.214 5.563 ( 1.781 0.000 -8.967) 9.142 5.714 ( 4.235 0.000 3.551) 5.526 5.740 ( 3.071 0.000 -3.509) 4.663 5.756 ( 0.048 0.000 3.818) 3.818 6.014 ( 1.038 0.000 -0.178) 1.053 6.114 ( -1.827 0.000 -2.182) 2.846 6.181 ( -2.131 0.000 -1.409) 2.555 6.222 ( -2.339 0.000 -1.955) 3.049 ======================= Grid point 28 (13/33) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( -8.463 0.000 3.160) 9.034 0.508 ( -11.300 0.000 3.511) 11.832 0.710 ( 4.969 0.000 -3.873) 6.300 0.759 ( 0.793 0.000 0.140) 0.805 0.798 ( 5.641 0.000 4.559) 7.253 0.813 ( 4.505 0.000 -1.628) 4.790 0.890 ( -8.486 0.000 2.862) 8.956 0.904 ( -1.283 0.000 0.247) 1.307 0.923 ( 1.372 0.000 2.432) 2.792 0.956 ( -1.782 0.000 -2.675) 3.214 0.981 ( -4.057 0.000 -2.473) 4.751 1.030 ( 2.088 0.000 1.917) 2.835 1.054 ( -4.871 0.000 -1.501) 5.097 1.056 ( -1.872 0.000 -1.782) 2.585 1.078 ( -1.675 0.000 1.293) 2.116 1.079 ( -4.033 0.000 -5.887) 7.136 1.127 ( 2.803 0.000 -4.747) 5.513 1.139 ( -4.928 0.000 -0.429) 4.946 1.157 ( -1.234 0.000 0.654) 1.397 1.223 ( 1.966 0.000 1.772) 2.646 1.225 ( 0.018 0.000 0.878) 0.878 1.255 ( -0.252 0.000 -0.950) 0.983 1.280 ( -1.878 0.000 -1.750) 2.567 1.296 ( 2.794 0.000 0.216) 2.802 1.304 ( -1.016 0.000 -0.683) 1.224 1.314 ( -1.347 0.000 -1.594) 2.087 1.328 ( 1.449 0.000 0.898) 1.705 1.343 ( 0.828 0.000 -1.232) 1.484 1.355 ( -0.620 0.000 -3.384) 3.440 1.376 ( 0.258 0.000 0.950) 0.984 1.392 ( -0.146 0.000 -0.066) 0.161 1.404 ( 3.539 0.000 -0.325) 3.554 1.435 ( 4.190 0.000 2.116) 4.694 1.444 ( 0.230 0.000 -1.076) 1.100 1.464 ( 0.037 0.000 -1.634) 1.634 1.474 ( 4.568 0.000 -2.677) 5.294 1.490 ( 0.474 0.000 -0.728) 0.869 1.516 ( 4.237 0.000 1.627) 4.539 1.518 ( 0.371 0.000 -2.401) 2.430 1.522 ( -0.941 0.000 0.996) 1.370 1.563 ( -0.804 0.000 -0.659) 1.039 1.567 ( 1.308 0.000 0.019) 1.308 1.595 ( -0.463 0.000 0.272) 0.537 1.609 ( 3.352 0.000 1.061) 3.516 1.635 ( -0.373 0.000 1.459) 1.506 1.638 ( 0.072 0.000 -3.086) 3.087 1.666 ( -1.699 0.000 -1.264) 2.118 1.705 ( -3.231 0.000 1.943) 3.770 1.708 ( 5.753 0.000 3.063) 6.517 1.713 ( 4.396 0.000 -2.766) 5.194 1.763 ( 0.692 0.000 0.664) 0.959 1.796 ( -0.533 0.000 -1.881) 1.956 1.816 ( 1.021 0.000 0.784) 1.287 1.820 ( 0.554 0.000 2.481) 2.542 1.827 ( -0.886 0.000 -0.580) 1.059 1.849 ( 0.434 0.000 -2.326) 2.366 1.872 ( 2.310 0.000 3.096) 3.863 1.923 ( -1.443 0.000 0.045) 1.444 1.925 ( -0.775 0.000 -2.591) 2.704 1.957 ( -1.399 0.000 -1.799) 2.279 1.981 ( 0.966 0.000 0.578) 1.126 2.000 ( 0.410 0.000 -1.252) 1.318 2.015 ( -0.839 0.000 -3.635) 3.730 2.030 ( -2.821 0.000 -0.543) 2.873 2.035 ( -0.714 0.000 -0.625) 0.949 2.079 ( -0.262 0.000 -2.826) 2.838 2.089 ( -0.790 0.000 -0.326) 0.855 2.096 ( -0.746 0.000 2.053) 2.185 2.132 ( -1.685 0.000 -0.912) 1.916 2.154 ( 0.256 0.000 -0.066) 0.265 2.167 ( 0.933 0.000 -1.598) 1.851 2.191 ( 1.352 0.000 0.701) 1.523 2.232 ( 0.814 0.000 1.104) 1.371 2.251 ( 1.896 0.000 0.889) 2.094 2.279 ( 0.397 0.000 -0.096) 0.408 2.295 ( 0.265 0.000 -1.756) 1.776 2.316 ( 1.655 0.000 1.616) 2.313 2.322 ( -2.624 0.000 1.758) 3.158 2.331 ( -0.787 0.000 -2.070) 2.215 2.359 ( -0.708 0.000 -0.009) 0.708 2.372 ( 1.766 0.000 2.404) 2.983 2.396 ( 0.370 0.000 0.620) 0.722 2.434 ( 0.872 0.000 -0.118) 0.880 2.459 ( -0.864 0.000 2.318) 2.474 2.499 ( 0.933 0.000 -0.542) 1.079 2.504 ( -1.388 0.000 4.197) 4.420 2.545 ( -2.495 0.000 -6.318) 6.793 2.548 ( 1.569 0.000 2.615) 3.050 2.559 ( 0.492 0.000 1.794) 1.860 2.564 ( -0.097 0.000 -3.217) 3.218 2.606 ( 0.902 0.000 1.357) 1.629 2.633 ( -0.398 0.000 -0.329) 0.516 2.646 ( 0.440 0.000 0.890) 0.993 2.654 ( -0.675 0.000 -1.947) 2.061 2.697 ( 0.431 0.000 -1.467) 1.529 2.711 ( 0.518 0.000 0.827) 0.976 2.720 ( -0.148 0.000 -1.821) 1.827 2.731 ( 0.391 0.000 2.186) 2.220 2.738 ( 3.033 0.000 -0.945) 3.177 2.792 ( -0.497 0.000 -1.001) 1.118 2.851 ( 0.480 0.000 1.116) 1.215 2.883 ( -1.668 0.000 -1.603) 2.313 2.893 ( 0.037 0.000 1.335) 1.336 2.912 ( 0.744 0.000 -0.198) 0.770 2.928 ( -0.537 0.000 -0.488) 0.726 2.928 ( 0.288 0.000 1.267) 1.299 2.947 ( -0.858 0.000 -1.033) 1.343 2.948 ( -0.255 0.000 -0.144) 0.293 3.034 ( -0.241 0.000 2.127) 2.141 3.036 ( -0.943 0.000 0.315) 0.995 3.070 ( -0.711 0.000 2.169) 2.282 3.116 ( 0.638 0.000 0.712) 0.956 3.116 ( -0.356 0.000 1.812) 1.847 3.170 ( -0.358 0.000 0.771) 0.850 3.208 ( 1.780 0.000 1.763) 2.505 3.249 ( 0.554 0.000 -2.690) 2.747 3.253 ( 0.518 0.000 -0.360) 0.631 3.303 ( 0.833 0.000 -0.266) 0.874 3.396 ( -0.958 0.000 1.475) 1.759 3.411 ( -0.506 0.000 0.748) 0.903 3.722 ( -0.858 0.000 0.033) 0.859 3.752 ( 0.100 0.000 -0.692) 0.700 3.967 ( -1.883 0.000 2.214) 2.906 4.078 ( 2.163 0.000 0.708) 2.276 4.474 ( -4.059 0.000 -3.347) 5.261 4.496 ( -3.201 0.000 -7.158) 7.841 4.685 ( -4.689 0.000 -2.544) 5.334 4.735 ( -2.927 0.000 -3.400) 4.487 4.949 ( -1.963 0.000 4.865) 5.246 5.005 ( 1.305 0.000 6.197) 6.333 5.152 ( -0.386 0.000 9.663) 9.670 5.211 ( 2.921 0.000 7.846) 8.372 5.227 ( -0.255 0.000 -1.965) 1.981 5.263 ( -2.030 0.000 -0.970) 2.250 5.436 ( 1.476 0.000 -1.420) 2.048 5.531 ( -0.523 0.000 -8.473) 8.489 5.606 ( 0.196 0.000 1.416) 1.429 5.791 ( 0.877 0.000 4.578) 4.662 5.802 ( 5.854 0.000 -0.073) 5.855 5.859 ( 5.073 0.000 4.200) 6.586 6.035 ( 0.391 0.000 -0.071) 0.398 6.042 ( -3.421 0.000 -5.948) 6.862 6.138 ( -1.044 0.000 -1.017) 1.457 6.155 ( -1.901 0.000 -3.121) 3.654 ======================= Grid point 29 (14/33) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( -9.114 0.000 4.987) 10.389 0.316 ( -9.505 0.000 7.986) 12.415 0.501 ( -18.369 0.000 5.202) 19.092 0.748 ( -0.554 0.000 -6.203) 6.227 0.775 ( -2.825 0.000 -6.220) 6.832 0.870 ( 0.163 0.000 1.719) 1.727 0.874 ( -0.170 0.000 -4.266) 4.269 0.882 ( -6.406 0.000 -1.052) 6.492 0.913 ( 1.221 0.000 3.118) 3.348 0.944 ( 2.192 0.000 -0.349) 2.220 0.949 ( -1.647 0.000 -0.691) 1.786 0.967 ( -1.978 0.000 3.219) 3.778 1.015 ( 2.051 0.000 3.847) 4.359 1.030 ( -0.301 0.000 3.636) 3.648 1.039 ( -2.202 0.000 -0.941) 2.395 1.076 ( 0.438 0.000 -1.163) 1.243 1.131 ( 3.366 0.000 3.830) 5.099 1.151 ( -2.256 0.000 -0.193) 2.264 1.160 ( 1.611 0.000 -2.227) 2.748 1.204 ( 0.924 0.000 -3.415) 3.538 1.217 ( -2.214 0.000 -1.799) 2.852 1.244 ( 1.947 0.000 -2.746) 3.366 1.253 ( -0.180 0.000 -1.877) 1.886 1.292 ( 0.100 0.000 0.720) 0.727 1.301 ( 0.836 0.000 -1.651) 1.851 1.320 ( 0.856 0.000 -0.913) 1.252 1.326 ( -1.137 0.000 -0.791) 1.385 1.345 ( -2.212 0.000 0.306) 2.233 1.350 ( 0.953 0.000 -3.660) 3.782 1.373 ( -0.392 0.000 0.354) 0.528 1.416 ( 3.468 0.000 -0.312) 3.482 1.440 ( -0.667 0.000 -0.514) 0.842 1.460 ( 1.097 0.000 -0.487) 1.200 1.470 ( -0.906 0.000 1.530) 1.778 1.478 ( -0.148 0.000 -2.589) 2.594 1.521 ( 0.354 0.000 -3.908) 3.924 1.521 ( 3.571 0.000 0.869) 3.675 1.534 ( 1.695 0.000 -1.029) 1.983 1.535 ( 1.220 0.000 -0.476) 1.309 1.578 ( 3.614 0.000 -0.238) 3.622 1.598 ( 0.223 0.000 2.309) 2.320 1.600 ( 0.967 0.000 0.754) 1.226 1.620 ( 2.779 0.000 -4.226) 5.058 1.628 ( -0.627 0.000 2.094) 2.186 1.650 ( 4.332 0.000 0.477) 4.358 1.655 ( -0.036 0.000 1.090) 1.091 1.673 ( 3.152 0.000 -0.154) 3.156 1.687 ( 0.036 0.000 0.870) 0.870 1.744 ( -0.867 0.000 -2.454) 2.602 1.769 ( -1.306 0.000 2.850) 3.134 1.778 ( 0.946 0.000 -0.445) 1.045 1.815 ( -0.511 0.000 -0.684) 0.854 1.821 ( 1.453 0.000 -0.852) 1.684 1.838 ( -0.324 0.000 4.260) 4.272 1.862 ( 3.394 0.000 1.426) 3.682 1.868 ( 2.926 0.000 -2.155) 3.635 1.869 ( 0.079 0.000 1.856) 1.858 1.911 ( -2.449 0.000 -2.582) 3.559 1.944 ( -1.164 0.000 0.684) 1.350 1.946 ( 2.412 0.000 -0.168) 2.418 1.952 ( -1.761 0.000 0.176) 1.770 1.976 ( -0.174 0.000 -4.321) 4.324 1.994 ( -2.074 0.000 -2.162) 2.996 2.010 ( 0.529 0.000 -0.927) 1.067 2.017 ( -4.571 0.000 -1.617) 4.849 2.023 ( 1.957 0.000 -0.015) 1.957 2.071 ( -0.562 0.000 -0.398) 0.689 2.089 ( -0.266 0.000 0.553) 0.613 2.099 ( -1.032 0.000 1.351) 1.700 2.144 ( -1.086 0.000 -1.939) 2.222 2.169 ( -1.672 0.000 -0.192) 1.683 2.188 ( 1.291 0.000 -2.847) 3.126 2.211 ( -4.276 0.000 -0.343) 4.290 2.267 ( 1.226 0.000 -3.403) 3.617 2.305 ( 0.730 0.000 -0.390) 0.828 2.305 ( 0.508 0.000 -0.351) 0.617 2.316 ( 2.728 0.000 -0.599) 2.793 2.322 ( 1.045 0.000 1.259) 1.636 2.352 ( 1.117 0.000 2.096) 2.375 2.368 ( 1.085 0.000 -0.588) 1.234 2.390 ( -2.176 0.000 -2.626) 3.410 2.441 ( -0.064 0.000 -0.905) 0.908 2.445 ( -0.964 0.000 2.322) 2.514 2.450 ( 2.760 0.000 3.050) 4.113 2.487 ( -1.053 0.000 -0.986) 1.443 2.494 ( -0.494 0.000 0.361) 0.612 2.498 ( -0.172 0.000 1.621) 1.630 2.546 ( -0.550 0.000 -2.153) 2.222 2.557 ( 0.288 0.000 1.946) 1.968 2.585 ( -0.582 0.000 1.049) 1.200 2.609 ( -1.184 0.000 -1.563) 1.961 2.609 ( -1.219 0.000 1.455) 1.899 2.621 ( -1.269 0.000 -3.529) 3.751 2.662 ( 0.341 0.000 0.056) 0.346 2.689 ( -1.068 0.000 -0.169) 1.081 2.720 ( 0.188 0.000 -1.164) 1.179 2.738 ( 0.065 0.000 -1.427) 1.429 2.750 ( 1.228 0.000 0.234) 1.250 2.769 ( 0.430 0.000 -0.223) 0.485 2.801 ( 2.783 0.000 -1.640) 3.230 2.832 ( -1.571 0.000 -0.845) 1.784 2.871 ( 0.718 0.000 1.870) 2.003 2.896 ( 0.057 0.000 0.604) 0.606 2.912 ( -1.210 0.000 0.297) 1.245 2.918 ( -0.278 0.000 0.196) 0.340 2.925 ( 0.412 0.000 -1.134) 1.206 2.950 ( 0.330 0.000 0.883) 0.943 2.950 ( 0.585 0.000 -0.193) 0.616 3.016 ( -2.118 0.000 -0.713) 2.235 3.018 ( -0.668 0.000 0.657) 0.937 3.077 ( 0.179 0.000 4.077) 4.081 3.115 ( -0.401 0.000 2.120) 2.158 3.132 ( 0.538 0.000 -0.873) 1.025 3.173 ( 0.410 0.000 0.659) 0.776 3.232 ( -0.112 0.000 0.905) 0.912 3.242 ( 0.054 0.000 -3.223) 3.224 3.284 ( 2.771 0.000 -1.164) 3.006 3.331 ( 1.932 0.000 -0.239) 1.947 3.381 ( -1.643 0.000 1.743) 2.396 3.397 ( -1.236 0.000 0.569) 1.361 3.703 ( -0.795 0.000 0.324) 0.858 3.742 ( -0.876 0.000 -0.072) 0.879 3.942 ( -1.319 0.000 1.079) 1.704 4.121 ( -2.223 0.000 -5.558) 5.986 4.424 ( -0.238 0.000 4.978) 4.984 4.424 ( 4.632 0.000 9.806) 10.845 4.614 ( -1.787 0.000 3.894) 4.285 4.688 ( -0.874 0.000 2.348) 2.505 4.982 ( 3.284 0.000 2.001) 3.846 5.015 ( -2.150 0.000 3.261) 3.906 5.099 ( -4.943 0.000 4.666) 6.798 5.192 ( -3.471 0.000 -0.817) 3.566 5.261 ( -1.601 0.000 1.799) 2.409 5.276 ( 1.809 0.000 0.314) 1.836 5.490 ( 0.133 0.000 -5.541) 5.542 5.494 ( 3.977 0.000 -1.828) 4.377 5.602 ( -0.411 0.000 1.024) 1.104 5.770 ( -3.435 0.000 -2.269) 4.117 5.884 ( -0.813 0.000 -6.537) 6.587 5.928 ( -2.517 0.000 -7.179) 7.607 5.972 ( 5.681 0.000 2.738) 6.306 6.039 ( 0.270 0.000 1.562) 1.585 6.150 ( 1.287 0.000 1.129) 1.712 6.162 ( 2.611 0.000 4.168) 4.918 ======================= Grid point 30 (15/33) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( -3.051 7.013 4.936) 9.102 0.288 ( 1.249 7.579 6.558) 10.100 0.532 ( 2.355 10.520 8.486) 13.720 0.643 ( 2.867 -6.688 -5.896) 9.366 0.655 ( -3.382 -1.706 -8.544) 9.346 0.705 ( -0.062 -8.473 -0.393) 8.482 0.774 ( -1.639 -2.253 -3.243) 4.275 0.860 ( -1.283 -4.991 -1.321) 5.320 0.876 ( 1.728 -7.886 -1.790) 8.269 0.892 ( -0.487 -5.457 -2.528) 6.034 0.965 ( 1.740 -0.713 2.647) 3.247 0.970 ( -0.722 -0.827 2.389) 2.630 1.009 ( -1.237 2.433 1.769) 3.252 1.053 ( -0.926 1.551 0.280) 1.828 1.066 ( 2.443 -2.073 1.140) 3.401 1.088 ( -0.525 0.318 -1.045) 1.212 1.102 ( -0.421 -0.684 0.397) 0.896 1.125 ( 1.210 -0.836 2.097) 2.561 1.159 ( -0.205 -2.168 -0.767) 2.308 1.172 ( 0.625 -3.831 -2.608) 4.677 1.211 ( 1.293 -0.831 0.453) 1.602 1.219 ( 1.001 -0.623 1.165) 1.658 1.246 ( 0.341 -2.527 -1.565) 2.992 1.276 ( -0.899 1.611 0.106) 1.848 1.311 ( 0.143 1.442 0.369) 1.495 1.324 ( 0.583 -1.400 1.430) 2.084 1.342 ( -1.653 -3.396 0.348) 3.793 1.366 ( 0.934 1.731 -0.759) 2.108 1.374 ( 2.056 0.237 -0.678) 2.178 1.393 ( 0.156 -0.042 2.988) 2.993 1.406 ( -1.165 0.016 -3.723) 3.901 1.415 ( -1.342 1.894 0.213) 2.331 1.445 ( -0.067 0.943 0.359) 1.011 1.476 ( 0.492 0.606 1.169) 1.406 1.492 ( 0.203 -0.606 -1.097) 1.269 1.532 ( -0.490 -0.244 0.063) 0.550 1.557 ( 0.614 0.807 1.938) 2.187 1.573 ( -0.564 1.293 -1.497) 2.057 1.598 ( -1.515 1.957 -1.424) 2.855 1.609 ( 0.671 -0.679 2.262) 2.455 1.624 ( 0.437 2.735 0.221) 2.778 1.643 ( -2.058 1.805 -2.610) 3.782 1.664 ( 1.826 1.486 0.022) 2.354 1.669 ( 2.230 1.772 -1.298) 3.130 1.683 ( 1.341 1.506 -0.412) 2.058 1.698 ( -0.949 0.852 0.250) 1.299 1.716 ( 0.261 -0.505 -1.235) 1.359 1.731 ( 0.380 1.972 -0.594) 2.094 1.751 ( 0.857 1.932 -3.264) 3.888 1.770 ( -0.339 0.033 0.160) 0.376 1.799 ( -0.679 0.294 -4.128) 4.194 1.808 ( 0.282 1.295 0.780) 1.538 1.811 ( -0.039 0.518 -0.578) 0.777 1.837 ( 0.188 -0.892 -0.862) 1.254 1.853 ( -0.869 0.233 -0.294) 0.946 1.863 ( -1.442 0.491 -0.458) 1.591 1.873 ( -0.669 -0.498 -0.401) 0.925 1.893 ( 0.580 -2.110 0.375) 2.220 1.915 ( -2.527 0.574 -1.746) 3.125 1.924 ( 0.476 -1.465 -0.717) 1.699 1.959 ( -1.414 -0.385 -0.447) 1.532 1.961 ( 0.407 1.763 0.792) 1.975 1.987 ( 1.159 0.179 -1.940) 2.267 2.010 ( -1.541 1.765 0.762) 2.464 2.021 ( -1.452 -0.237 -0.933) 1.743 2.053 ( 0.813 -1.228 -1.889) 2.395 2.063 ( 1.149 1.898 -0.693) 2.324 2.074 ( 1.444 -2.143 -1.490) 2.983 2.091 ( 1.402 0.537 -1.029) 1.820 2.139 ( -0.426 -0.501 0.169) 0.679 2.146 ( 0.148 -0.347 -1.079) 1.144 2.159 ( -2.219 -2.951 -1.647) 4.043 2.183 ( -0.068 0.326 -4.209) 4.222 2.206 ( 2.498 2.213 -0.181) 3.342 2.264 ( 0.794 -2.388 -0.328) 2.538 2.293 ( -0.504 -1.061 -3.080) 3.297 2.302 ( -1.165 -3.697 -0.488) 3.906 2.337 ( 0.976 -0.235 -0.356) 1.066 2.363 ( -0.847 -0.767 -1.640) 1.999 2.365 ( -1.272 2.005 -0.330) 2.397 2.399 ( 0.419 0.820 -1.424) 1.696 2.422 ( 1.492 -0.663 0.398) 1.680 2.457 ( 1.344 -0.065 1.817) 2.261 2.474 ( -1.263 0.262 1.062) 1.670 2.482 ( -1.324 1.045 1.393) 2.188 2.490 ( -0.647 0.762 1.822) 2.078 2.510 ( -0.101 0.577 0.956) 1.121 2.542 ( -0.630 -0.057 1.268) 1.417 2.555 ( 1.317 -0.271 -0.967) 1.656 2.571 ( -0.898 1.598 0.953) 2.066 2.591 ( -2.118 -0.969 -0.255) 2.343 2.620 ( 0.405 1.172 -0.635) 1.393 2.635 ( 1.250 1.563 0.852) 2.175 2.673 ( -0.426 1.655 -0.703) 1.847 2.693 ( 1.083 2.221 -1.482) 2.882 2.701 ( -0.313 3.056 -0.591) 3.128 2.735 ( -0.913 -0.318 -2.850) 3.010 2.752 ( -1.205 0.542 1.519) 2.013 2.782 ( -0.084 0.872 -1.206) 1.491 2.835 ( 1.965 -0.386 0.042) 2.003 2.848 ( 2.237 -0.294 0.220) 2.267 2.874 ( 1.326 -1.419 0.168) 1.950 2.882 ( -1.105 -0.835 -0.761) 1.580 2.899 ( -1.720 -2.546 -0.458) 3.107 2.910 ( 0.447 -0.204 -0.746) 0.894 2.925 ( 0.264 -0.045 -1.307) 1.334 2.931 ( -0.832 0.287 0.585) 1.057 2.974 ( -0.505 0.145 -1.373) 1.470 3.020 ( -1.261 3.455 0.371) 3.696 3.056 ( 0.600 2.239 0.651) 2.407 3.090 ( -1.127 0.298 1.717) 2.075 3.120 ( -0.388 0.428 1.670) 1.767 3.133 ( -0.301 -0.190 -1.128) 1.183 3.173 ( -0.364 -1.672 0.170) 1.720 3.203 ( 1.759 -0.724 0.280) 1.923 3.229 ( -0.594 -0.378 -1.081) 1.290 3.314 ( -2.078 0.401 1.363) 2.518 3.345 ( -0.541 -0.502 0.786) 1.078 3.357 ( -0.342 0.575 -1.324) 1.483 3.374 ( 1.139 -0.025 -1.269) 1.706 3.737 ( 0.163 2.736 0.983) 2.912 3.754 ( -0.969 2.185 0.353) 2.416 4.021 ( -0.666 5.443 -0.263) 5.489 4.047 ( -3.000 6.060 -3.507) 7.618 4.522 ( 4.827 0.689 12.397) 13.322 4.653 ( 4.816 -1.296 7.182) 8.744 4.722 ( 6.504 -2.335 7.395) 10.121 4.739 ( 7.475 -5.779 9.070) 13.097 4.988 ( -2.661 -0.562 1.680) 3.197 5.028 ( -2.431 -1.093 0.623) 2.737 5.096 ( -1.987 3.881 -2.441) 4.997 5.154 ( -5.167 1.819 -3.306) 6.398 5.251 ( -0.297 0.661 -4.241) 4.303 5.304 ( 8.851 2.147 -2.829) 9.536 5.484 ( 1.757 -1.212 -2.381) 3.198 5.489 ( -5.416 -3.800 -0.347) 6.625 5.552 ( -3.937 -2.388 2.732) 5.354 5.594 ( 0.375 -3.330 3.207) 4.639 5.780 ( -4.964 2.573 -6.977) 8.942 5.833 ( -2.018 -0.575 -10.418) 10.627 6.027 ( -0.465 -1.418 1.920) 2.432 6.047 ( 1.383 -3.123 2.648) 4.322 6.182 ( 2.000 0.003 3.225) 3.795 6.208 ( 2.482 -0.933 1.805) 3.208 ======================= Grid point 31 (16/33) ======================= q-point: ( 0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 4.308 -1.132 6.800) 8.129 0.468 ( 7.232 5.342 6.942) 11.359 0.615 ( 2.727 -0.804 -8.578) 9.037 0.678 ( 8.986 -2.386 0.564) 9.315 0.702 ( 0.595 -1.658 -5.201) 5.491 0.713 ( 3.661 -2.348 -1.867) 4.733 0.799 ( 6.107 -5.907 0.672) 8.523 0.810 ( -3.589 -3.778 0.294) 5.219 0.869 ( 0.679 -3.475 -0.381) 3.561 0.885 ( 0.444 -5.584 -0.740) 5.650 0.954 ( -1.936 -0.439 0.418) 2.028 0.998 ( 0.240 -0.156 1.710) 1.734 1.020 ( 1.687 -2.803 0.732) 3.353 1.035 ( 0.367 1.506 -0.614) 1.667 1.083 ( -0.471 -0.643 -0.857) 1.170 1.109 ( 1.997 -0.562 1.761) 2.721 1.122 ( 0.541 -0.886 -0.670) 1.235 1.142 ( 0.739 -5.070 -0.448) 5.143 1.164 ( 0.388 -0.589 -0.410) 0.816 1.184 ( 2.197 0.010 -1.795) 2.837 1.211 ( -0.695 -3.763 -1.088) 3.978 1.214 ( 0.525 1.133 -0.404) 1.312 1.252 ( -0.995 1.111 -0.843) 1.713 1.279 ( 0.408 0.961 3.209) 3.374 1.293 ( -1.562 -2.448 -0.825) 3.019 1.303 ( -0.757 -0.992 0.287) 1.280 1.322 ( -0.879 0.271 -1.342) 1.627 1.344 ( -1.579 0.562 0.827) 1.869 1.362 ( -1.295 -1.235 0.503) 1.859 1.390 ( 0.435 -1.251 -1.331) 1.878 1.414 ( -0.067 -0.574 0.018) 0.578 1.434 ( -0.860 1.491 -0.260) 1.741 1.452 ( 0.809 0.600 0.508) 1.128 1.473 ( -1.037 -1.137 1.480) 2.135 1.485 ( -0.575 1.778 -1.242) 2.244 1.515 ( -2.627 1.729 -0.139) 3.148 1.522 ( -1.644 1.648 1.580) 2.813 1.549 ( -0.985 2.992 -1.560) 3.515 1.562 ( -1.336 -0.800 0.928) 1.813 1.585 ( -2.314 2.883 -0.443) 3.723 1.611 ( -2.337 -1.773 -1.512) 3.300 1.624 ( -1.594 0.266 -0.219) 1.631 1.641 ( -1.749 1.843 2.749) 3.743 1.660 ( -2.073 3.507 -0.963) 4.186 1.671 ( -2.037 -0.284 -0.232) 2.069 1.682 ( -1.479 -1.144 -1.713) 2.536 1.712 ( -1.426 1.638 0.990) 2.387 1.714 ( -1.016 3.690 -0.108) 3.829 1.743 ( 2.176 1.418 -2.937) 3.921 1.758 ( 0.496 1.731 -2.275) 2.901 1.783 ( -0.438 2.575 -0.709) 2.707 1.796 ( -0.894 -0.499 -3.974) 4.103 1.829 ( 1.159 1.215 -0.528) 1.761 1.836 ( 0.638 2.072 1.237) 2.496 1.843 ( -2.488 -2.027 -0.634) 3.271 1.868 ( 0.721 -1.993 1.578) 2.642 1.883 ( -0.468 -1.261 -0.595) 1.471 1.889 ( 2.044 0.860 1.967) 2.964 1.909 ( -0.850 -0.289 -2.891) 3.027 1.926 ( 1.354 0.199 -0.569) 1.482 1.952 ( 1.185 -1.269 -0.719) 1.879 1.982 ( 0.693 -0.852 -0.075) 1.101 1.995 ( 2.630 -0.481 0.790) 2.787 2.005 ( 0.088 -0.831 0.236) 0.869 2.026 ( 2.495 -1.043 -1.163) 2.944 2.049 ( 0.219 0.422 0.623) 0.784 2.067 ( 0.050 -0.806 -0.213) 0.835 2.085 ( 0.695 0.608 -2.862) 3.007 2.114 ( 0.770 -1.560 -1.215) 2.122 2.120 ( -0.481 -1.315 -3.003) 3.314 2.134 ( 0.678 0.380 0.132) 0.788 2.161 ( 0.708 -0.177 -0.697) 1.009 2.186 ( 0.654 0.774 -2.833) 3.009 2.250 ( 1.018 1.073 1.067) 1.824 2.261 ( 0.376 -1.164 -1.947) 2.299 2.275 ( 0.284 -3.425 -2.652) 4.342 2.293 ( 0.531 -2.528 1.693) 3.089 2.325 ( -1.272 0.522 -0.206) 1.390 2.348 ( -0.252 -0.251 -1.017) 1.077 2.363 ( 0.592 0.649 1.286) 1.557 2.379 ( -2.489 1.474 0.691) 2.974 2.399 ( -0.999 -0.080 -0.052) 1.003 2.454 ( -0.855 0.049 0.235) 0.888 2.469 ( 0.813 2.573 1.877) 3.288 2.486 ( -1.280 1.675 -0.229) 2.120 2.507 ( 0.729 0.510 2.232) 2.403 2.518 ( -1.480 1.030 0.146) 1.809 2.546 ( 1.457 -0.477 0.502) 1.613 2.559 ( -0.351 0.161 0.247) 0.458 2.580 ( 1.755 0.050 -0.282) 1.778 2.599 ( 1.411 -0.790 1.640) 2.303 2.629 ( 0.455 1.529 -1.510) 2.196 2.649 ( -0.421 1.258 0.689) 1.495 2.672 ( 0.905 0.597 -0.544) 1.213 2.689 ( -0.387 2.624 -0.645) 2.730 2.707 ( -0.842 1.295 0.589) 1.653 2.710 ( 0.155 -1.796 -0.880) 2.006 2.737 ( 0.428 -0.012 0.165) 0.459 2.764 ( -1.124 1.197 -1.245) 2.061 2.817 ( -3.307 -0.988 -2.386) 4.196 2.856 ( -0.580 -2.598 -0.718) 2.757 2.872 ( 1.067 1.463 -2.224) 2.868 2.889 ( 0.335 0.601 -0.628) 0.931 2.894 ( 1.149 -1.409 1.300) 2.235 2.913 ( -0.323 -1.394 0.239) 1.450 2.940 ( 1.549 -0.740 0.279) 1.739 2.955 ( 1.195 -0.914 0.537) 1.597 2.968 ( 0.219 0.793 -0.570) 1.001 2.993 ( -0.964 3.205 2.604) 4.241 3.048 ( -0.841 0.337 0.725) 1.160 3.084 ( -0.423 0.868 1.404) 1.704 3.115 ( -0.579 0.576 0.325) 0.879 3.134 ( 0.465 0.504 1.316) 1.483 3.161 ( -0.813 -0.807 0.201) 1.163 3.203 ( -1.272 0.060 -0.312) 1.311 3.234 ( 0.535 -1.121 0.084) 1.245 3.283 ( -0.679 0.128 -0.452) 0.826 3.302 ( -1.623 -0.321 -0.381) 1.698 3.389 ( 1.675 0.646 0.735) 1.940 3.407 ( 1.391 0.300 0.365) 1.469 3.748 ( 0.506 2.684 0.963) 2.896 3.754 ( 0.631 2.338 0.212) 2.431 4.018 ( 1.189 4.352 0.011) 4.511 4.039 ( 0.885 4.603 0.482) 4.712 4.658 ( 2.554 0.641 7.579) 8.023 4.746 ( -1.186 -1.182 -0.742) 1.832 4.795 ( -0.687 -0.752 -0.424) 1.103 4.838 ( 0.346 -3.923 -0.893) 4.038 4.922 ( -4.030 2.983 4.416) 6.681 4.972 ( -2.448 0.852 -2.896) 3.887 4.991 ( 0.836 0.450 7.759) 7.817 5.074 ( -3.618 -3.279 1.259) 5.042 5.279 ( 3.297 3.155 -1.706) 4.872 5.352 ( -6.147 0.651 4.023) 7.375 5.478 ( 3.986 -0.996 -3.260) 5.245 5.507 ( -0.250 -2.206 -0.975) 2.425 5.531 ( 3.016 -0.485 -1.697) 3.495 5.625 ( 2.431 -0.479 -0.009) 2.478 5.712 ( 0.016 -1.097 -0.618) 1.259 5.754 ( -1.579 -1.257 -6.988) 7.274 6.013 ( -0.907 -0.232 0.038) 0.937 6.070 ( 0.246 -4.470 1.356) 4.677 6.213 ( -0.077 0.338 0.484) 0.595 6.244 ( 0.371 -0.503 0.536) 0.823 ======================= Grid point 32 (17/33) ======================= q-point: ( 0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 6.677 -6.293 3.843) 9.947 0.586 ( -3.639 -7.601 1.211) 8.513 0.607 ( 0.243 -3.320 3.601) 4.904 0.671 ( 3.295 -0.361 -4.925) 5.937 0.730 ( 2.293 0.016 -2.907) 3.703 0.768 ( -2.443 2.001 2.247) 3.875 0.817 ( 1.865 -2.493 1.324) 3.383 0.878 ( 0.818 -4.605 -1.583) 4.938 0.900 ( 1.818 -2.528 -0.753) 3.203 0.962 ( 5.732 -0.967 0.037) 5.813 0.989 ( 3.324 -0.816 -0.834) 3.522 1.019 ( 2.770 -2.379 0.228) 3.658 1.041 ( -1.168 -2.435 -0.675) 2.784 1.062 ( 1.629 -0.222 -0.373) 1.685 1.078 ( 3.273 -3.151 -1.053) 4.664 1.129 ( -0.263 -0.676 -1.397) 1.574 1.136 ( -0.125 -1.856 -1.441) 2.353 1.157 ( 1.596 -1.824 -0.122) 2.427 1.174 ( 0.776 -1.680 0.805) 2.019 1.186 ( -1.919 -0.353 -2.120) 2.881 1.190 ( -0.226 -0.548 -1.644) 1.748 1.224 ( -2.212 -0.638 -1.564) 2.783 1.264 ( -1.204 -2.072 -0.511) 2.450 1.267 ( 1.986 -0.607 -0.388) 2.112 1.292 ( 1.608 0.108 -1.570) 2.250 1.303 ( 0.840 -0.315 2.445) 2.605 1.312 ( -0.295 1.880 0.277) 1.923 1.336 ( -0.949 -1.932 0.150) 2.157 1.362 ( -1.018 -0.670 0.922) 1.528 1.370 ( -0.474 -0.522 -0.179) 0.727 1.382 ( -0.274 -0.595 -1.608) 1.737 1.388 ( -1.535 -0.218 -0.143) 1.557 1.417 ( -2.766 -1.278 0.303) 3.062 1.428 ( -3.962 1.253 0.450) 4.180 1.462 ( -0.926 2.080 2.926) 3.708 1.477 ( -0.825 1.230 0.230) 1.499 1.497 ( -1.104 0.534 -1.872) 2.238 1.515 ( -2.149 0.735 -0.476) 2.320 1.519 ( -2.308 -1.205 -1.485) 2.998 1.559 ( -1.080 0.783 -0.254) 1.358 1.585 ( -0.781 0.759 -0.226) 1.113 1.599 ( -1.447 2.048 -0.079) 2.509 1.608 ( 1.523 -1.367 0.954) 2.258 1.623 ( -0.944 -0.333 1.789) 2.050 1.644 ( 0.365 2.868 -0.978) 3.052 1.653 ( -1.394 -0.458 0.794) 1.668 1.677 ( -1.513 2.887 -1.576) 3.621 1.725 ( 0.119 4.244 -0.330) 4.259 1.734 ( -0.596 2.810 -0.432) 2.905 1.741 ( 0.085 0.163 -0.815) 0.835 1.785 ( -1.482 -0.405 -0.824) 1.743 1.793 ( 0.503 4.291 -1.924) 4.730 1.810 ( 2.844 1.373 -0.994) 3.311 1.839 ( -0.840 1.642 0.925) 2.063 1.849 ( -0.342 -0.032 -1.345) 1.388 1.862 ( -1.165 0.453 -1.957) 2.322 1.872 ( 0.376 0.417 0.434) 0.710 1.900 ( 0.225 -1.606 1.572) 2.258 1.939 ( -0.402 -1.364 -0.215) 1.438 1.947 ( 3.163 0.231 0.028) 3.172 1.962 ( 0.607 -2.687 -0.297) 2.770 1.983 ( 0.101 0.610 -0.702) 0.935 2.013 ( 1.109 0.121 -1.326) 1.733 2.034 ( 0.184 -1.868 -1.838) 2.627 2.052 ( -0.103 -0.490 -1.907) 1.972 2.074 ( 0.603 -1.749 -0.681) 1.971 2.099 ( 1.134 -0.437 -1.055) 1.609 2.113 ( 1.605 -1.414 -0.525) 2.203 2.118 ( 3.708 -0.004 1.731) 4.092 2.133 ( 1.240 -0.695 -1.335) 1.950 2.139 ( -0.175 0.325 0.571) 0.680 2.165 ( -0.584 2.660 1.601) 3.159 2.178 ( 0.173 -1.055 -2.984) 3.170 2.243 ( -0.825 -2.396 -0.748) 2.642 2.255 ( -0.191 -0.596 0.735) 0.966 2.288 ( 1.975 -0.023 0.626) 2.072 2.311 ( 0.583 0.068 -0.057) 0.590 2.315 ( -0.448 -0.029 0.935) 1.037 2.347 ( -0.485 1.536 0.931) 1.860 2.360 ( 1.012 -1.343 -1.072) 1.994 2.379 ( -0.607 -0.248 0.050) 0.658 2.409 ( 0.344 -0.388 0.278) 0.589 2.441 ( -0.300 1.257 1.273) 1.815 2.459 ( -1.145 -0.027 0.723) 1.355 2.467 ( -1.987 0.180 0.139) 2.000 2.489 ( 0.207 0.778 1.499) 1.702 2.530 ( 0.396 0.730 1.890) 2.064 2.547 ( 0.639 -0.766 -1.064) 1.459 2.559 ( -0.068 0.753 1.704) 1.864 2.610 ( 0.222 1.469 -1.637) 2.211 2.620 ( 1.440 -1.200 -0.220) 1.887 2.648 ( -0.031 1.187 1.035) 1.575 2.653 ( -0.492 -0.418 -2.026) 2.126 2.664 ( -0.742 0.614 -0.190) 0.981 2.672 ( -0.339 0.656 -0.994) 1.239 2.684 ( -0.822 -0.225 0.625) 1.057 2.714 ( 0.079 -0.657 -0.460) 0.806 2.733 ( -0.439 0.936 -0.491) 1.144 2.755 ( 0.481 -1.513 -0.136) 1.594 2.779 ( 0.303 1.633 -2.424) 2.938 2.840 ( -0.715 -2.929 -0.998) 3.176 2.862 ( -0.397 -0.918 -1.403) 1.723 2.894 ( 0.287 1.619 0.724) 1.797 2.910 ( -0.094 -1.455 0.393) 1.510 2.924 ( 1.073 0.101 1.279) 1.672 2.954 ( 0.016 1.392 -0.595) 1.514 2.970 ( 0.681 0.135 0.210) 0.725 2.982 ( 0.295 -0.058 0.660) 0.725 3.001 ( 0.059 2.383 2.367) 3.359 3.054 ( 0.717 -0.281 0.503) 0.919 3.077 ( -0.560 0.549 1.354) 1.564 3.107 ( -0.466 0.504 0.882) 1.118 3.146 ( -0.312 -0.735 0.979) 1.263 3.158 ( 0.825 1.694 1.556) 2.444 3.182 ( -0.841 -0.221 0.396) 0.956 3.229 ( -0.842 -1.326 0.518) 1.654 3.269 ( -0.056 0.558 -0.963) 1.115 3.296 ( 0.684 -0.171 -1.208) 1.399 3.415 ( 0.376 0.868 1.089) 1.442 3.421 ( -0.204 0.696 0.853) 1.119 3.759 ( -0.063 2.794 0.908) 2.938 3.774 ( 1.239 2.557 -0.196) 2.848 4.039 ( -0.575 3.956 2.136) 4.533 4.066 ( 1.826 2.381 -0.490) 3.041 4.598 ( -5.995 0.583 -7.144) 9.345 4.613 ( -5.064 0.513 -8.119) 9.583 4.789 ( -0.188 -0.629 -2.887) 2.961 4.791 ( -3.153 0.042 -4.501) 5.495 4.918 ( 1.944 0.202 7.316) 7.572 4.999 ( -4.452 -2.467 6.654) 8.377 5.060 ( 4.039 0.426 8.741) 9.638 5.084 ( 2.713 0.246 9.733) 10.108 5.281 ( -1.639 1.601 -0.573) 2.362 5.304 ( -1.052 0.389 -1.483) 1.859 5.460 ( -1.853 0.040 0.425) 1.902 5.537 ( 2.185 -2.477 -7.817) 8.486 5.588 ( 3.034 3.029 0.714) 4.346 5.689 ( 3.678 -1.183 3.060) 4.929 5.718 ( 1.346 -1.830 -3.031) 3.788 5.755 ( 2.132 -1.258 4.190) 4.867 6.009 ( 0.786 -0.299 -0.141) 0.853 6.071 ( -0.448 -3.453 -0.351) 3.499 6.179 ( -2.668 0.386 -2.587) 3.736 6.222 ( -2.156 -0.585 -2.409) 3.286 ======================= Grid point 33 (18/33) ======================= q-point: (-0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( -6.099 -4.573 2.113) 7.911 0.516 ( -5.856 0.939 2.212) 6.330 0.626 ( 4.173 -8.885 -1.321) 9.905 0.706 ( 0.756 -5.165 -1.947) 5.571 0.784 ( 3.874 -1.263 0.599) 4.119 0.790 ( -1.086 -1.932 -3.178) 3.875 0.864 ( 1.502 -1.847 1.539) 2.834 0.880 ( 1.975 -0.912 5.157) 5.597 0.907 ( -7.612 -0.230 0.297) 7.622 0.959 ( -3.878 -1.895 -2.632) 5.056 0.992 ( 0.132 1.534 1.093) 1.888 1.023 ( -4.996 -0.838 -0.388) 5.081 1.042 ( 1.466 0.261 1.159) 1.887 1.056 ( -0.244 -0.661 -3.247) 3.323 1.065 ( -1.261 -2.178 -0.724) 2.618 1.096 ( -2.576 -0.532 -0.664) 2.713 1.108 ( -2.010 0.198 -3.016) 3.630 1.138 ( -1.296 -0.146 -0.862) 1.563 1.157 ( -0.172 -2.603 -2.496) 3.611 1.174 ( -2.667 -2.257 -2.727) 4.433 1.186 ( 0.415 -2.501 -0.343) 2.559 1.202 ( 1.725 -2.642 0.033) 3.156 1.245 ( -2.353 -1.101 0.929) 2.759 1.267 ( 2.041 -2.494 -0.728) 3.304 1.286 ( 0.150 -0.967 -0.776) 1.249 1.295 ( 0.726 -2.013 0.686) 2.247 1.315 ( -2.002 -0.071 1.218) 2.344 1.343 ( 0.534 -0.416 1.483) 1.630 1.355 ( 0.470 0.692 -0.895) 1.225 1.388 ( 2.639 -1.174 -0.412) 2.917 1.396 ( -0.155 0.285 2.417) 2.438 1.405 ( 2.872 -1.613 -0.341) 3.312 1.412 ( -0.210 -0.876 -1.091) 1.415 1.433 ( 1.559 -1.457 -0.333) 2.159 1.445 ( -0.815 -0.256 -0.683) 1.094 1.482 ( 2.930 0.145 0.206) 2.941 1.491 ( 0.790 0.077 -0.484) 0.930 1.504 ( 3.889 0.707 -1.151) 4.117 1.519 ( -0.309 1.874 -1.777) 2.601 1.532 ( 3.616 0.928 -0.041) 3.733 1.583 ( -0.547 1.372 1.507) 2.110 1.602 ( -0.904 1.841 1.115) 2.334 1.619 ( 0.605 2.215 1.681) 2.846 1.631 ( 0.643 1.328 -2.701) 3.078 1.643 ( 1.525 -0.314 0.532) 1.645 1.685 ( 1.991 1.720 1.044) 2.830 1.705 ( 2.969 -0.622 0.214) 3.041 1.732 ( 1.088 2.346 0.656) 2.668 1.738 ( 0.658 3.106 -2.186) 3.855 1.749 ( 0.531 2.328 -1.445) 2.791 1.758 ( 0.303 0.248 -0.838) 0.925 1.775 ( 0.546 2.888 -1.813) 3.454 1.817 ( -1.563 1.963 0.427) 2.545 1.822 ( -0.219 1.729 -0.223) 1.757 1.848 ( -0.213 0.531 0.688) 0.895 1.872 ( 1.304 -0.382 -1.809) 2.262 1.893 ( -0.361 0.795 0.536) 1.024 1.899 ( 2.411 1.330 1.111) 2.969 1.937 ( 0.068 -0.603 -1.046) 1.209 1.958 ( -0.866 -1.800 -0.703) 2.117 1.976 ( 0.268 -0.323 -0.558) 0.698 2.007 ( 0.780 -0.046 1.311) 1.527 2.010 ( -0.357 0.415 -2.768) 2.822 2.019 ( 0.461 0.615 -3.091) 3.185 2.037 ( -1.328 -0.857 -1.758) 2.364 2.070 ( 0.090 -0.651 -1.428) 1.572 2.093 ( -1.075 0.284 0.020) 1.112 2.103 ( -0.158 -1.730 -0.646) 1.853 2.119 ( -1.485 -0.190 -2.819) 3.192 2.138 ( -0.512 -1.782 -0.594) 1.947 2.155 ( -0.761 2.560 -0.648) 2.748 2.178 ( 0.925 -0.944 2.044) 2.434 2.223 ( 2.150 -1.232 3.073) 3.947 2.252 ( 1.149 -3.428 0.655) 3.674 2.260 ( 0.301 -1.418 -0.847) 1.679 2.273 ( -2.351 1.777 -0.443) 2.980 2.306 ( -1.881 0.136 0.442) 1.937 2.331 ( -1.454 -0.193 -0.310) 1.499 2.347 ( -0.423 -1.173 -0.769) 1.465 2.357 ( 2.262 0.345 1.751) 2.881 2.367 ( 0.388 -0.678 0.514) 0.935 2.391 ( -0.341 1.311 -0.398) 1.412 2.427 ( 0.467 0.367 0.991) 1.156 2.456 ( 0.296 -1.270 2.005) 2.392 2.490 ( -0.465 0.029 0.806) 0.931 2.506 ( 1.337 0.199 2.092) 2.491 2.548 ( -0.940 0.802 -2.730) 2.997 2.558 ( 0.072 -0.559 0.817) 0.993 2.572 ( -0.967 2.032 0.757) 2.374 2.595 ( 3.100 -0.399 -0.853) 3.240 2.607 ( -1.406 0.108 -0.739) 1.592 2.625 ( -0.575 -0.499 0.071) 0.764 2.652 ( -0.316 1.578 1.893) 2.485 2.664 ( 0.581 0.680 -0.913) 1.279 2.674 ( 0.754 -0.614 -1.120) 1.484 2.698 ( 0.721 -1.057 0.332) 1.322 2.703 ( -0.164 -0.185 -1.363) 1.385 2.738 ( 1.162 0.289 -0.522) 1.306 2.754 ( 0.019 -1.315 -0.952) 1.624 2.783 ( 0.924 0.752 -3.115) 3.335 2.832 ( 0.069 -2.071 0.772) 2.211 2.853 ( -0.280 -1.732 -0.776) 1.919 2.905 ( -0.410 1.019 0.378) 1.161 2.909 ( 0.142 0.233 1.869) 1.889 2.944 ( 0.094 1.321 -0.103) 1.328 2.949 ( -0.087 0.626 0.558) 0.843 2.966 ( -0.653 0.565 -0.724) 1.127 2.978 ( -0.409 1.521 -0.364) 1.616 3.017 ( 0.426 1.037 1.143) 1.601 3.063 ( -0.403 -0.155 1.576) 1.634 3.072 ( -0.627 1.174 0.641) 1.477 3.110 ( 0.204 0.403 1.363) 1.436 3.148 ( 0.015 0.575 1.050) 1.197 3.163 ( -0.654 -0.211 0.970) 1.189 3.195 ( 1.161 -0.558 1.416) 1.914 3.218 ( -0.093 -1.529 0.074) 1.534 3.273 ( 0.859 0.953 -1.250) 1.791 3.307 ( 0.918 -0.243 -0.825) 1.258 3.411 ( -0.926 0.898 1.128) 1.714 3.418 ( -0.583 0.614 0.838) 1.191 3.753 ( -0.864 3.142 0.630) 3.319 3.792 ( 0.344 2.807 0.187) 2.834 4.025 ( -0.766 4.654 1.209) 4.869 4.100 ( 1.941 1.345 0.799) 2.493 4.474 ( -3.956 0.213 -3.322) 5.170 4.497 ( -4.027 -0.205 -5.780) 7.048 4.695 ( -4.518 0.955 -3.136) 5.582 4.734 ( -2.964 -0.210 -3.928) 4.925 4.958 ( -1.190 0.859 5.149) 5.354 4.998 ( 1.146 -0.695 6.144) 6.288 5.150 ( 1.144 0.196 8.230) 8.311 5.187 ( 3.022 -1.457 5.247) 6.228 5.239 ( -1.526 0.863 0.844) 1.946 5.278 ( -0.591 0.632 -0.086) 0.870 5.453 ( 1.681 1.608 -2.484) 3.403 5.521 ( 0.093 -0.921 -7.302) 7.361 5.610 ( -1.099 0.561 1.096) 1.651 5.724 ( -0.408 -4.770 -1.053) 4.902 5.813 ( 5.819 0.311 6.015) 8.375 5.852 ( 4.519 -0.821 4.009) 6.096 6.029 ( 0.627 -0.403 0.064) 0.748 6.040 ( -2.428 -0.271 -4.324) 4.966 6.110 ( -1.674 -1.075 -1.522) 2.505 6.155 ( -2.189 -1.024 -4.181) 4.829 ======================= Grid point 34 (19/33) ======================= q-point: (-0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( -5.458 3.271 4.762) 7.948 0.378 ( -6.977 7.457 2.587) 10.535 0.568 ( -11.348 4.298 1.269) 12.201 0.678 ( -1.513 -7.391 -5.970) 9.620 0.722 ( -1.820 -5.667 -1.482) 6.134 0.778 ( 2.909 -8.942 -0.753) 9.433 0.823 ( -6.707 -4.728 -1.628) 8.366 0.850 ( -3.163 -2.023 -3.940) 5.442 0.867 ( 0.778 -1.576 -0.736) 1.906 0.931 ( -0.995 -1.098 -0.565) 1.586 0.950 ( -1.174 0.869 1.629) 2.188 0.981 ( -0.367 0.431 3.406) 3.453 1.014 ( -2.299 -1.430 0.651) 2.785 1.041 ( -1.082 0.942 0.025) 1.435 1.070 ( 1.329 -0.178 1.392) 1.933 1.075 ( -0.045 0.405 -0.068) 0.413 1.114 ( 1.323 -1.565 2.451) 3.195 1.136 ( 1.417 -2.050 -0.235) 2.503 1.140 ( -1.593 0.069 -1.359) 2.095 1.154 ( 1.484 -2.478 -0.898) 3.025 1.175 ( -0.168 -3.005 -0.885) 3.137 1.204 ( 0.554 -3.075 -0.286) 3.137 1.249 ( 0.302 -2.522 -1.630) 3.018 1.280 ( 1.459 0.615 -0.964) 1.853 1.291 ( 0.271 1.167 0.081) 1.200 1.313 ( 0.088 1.208 -0.335) 1.257 1.327 ( 1.523 -1.078 0.098) 1.868 1.354 ( 0.671 0.705 -0.657) 1.174 1.367 ( 0.491 -0.532 1.532) 1.695 1.390 ( -0.837 -1.769 0.719) 2.085 1.411 ( 0.837 -1.220 -0.560) 1.582 1.426 ( 0.062 1.612 0.619) 1.728 1.435 ( 1.889 -1.309 -0.422) 2.337 1.464 ( 1.085 -1.000 -0.498) 1.557 1.492 ( 3.961 -3.061 -0.161) 5.009 1.503 ( -0.276 2.433 -1.480) 2.861 1.525 ( 2.854 0.839 0.585) 3.032 1.541 ( 1.300 -0.969 0.694) 1.764 1.569 ( 0.266 2.041 0.728) 2.183 1.586 ( 2.960 3.131 -0.838) 4.389 1.610 ( 2.857 0.814 0.841) 3.087 1.619 ( 1.558 2.710 -1.398) 3.425 1.631 ( 0.599 0.054 0.765) 0.973 1.665 ( 1.952 1.471 0.958) 2.625 1.681 ( 0.824 0.222 -2.134) 2.298 1.687 ( 1.618 1.797 -0.882) 2.574 1.707 ( -1.172 -0.042 -2.056) 2.367 1.740 ( 0.954 3.519 -0.052) 3.647 1.748 ( -0.298 2.783 -0.891) 2.938 1.760 ( 0.247 2.087 0.197) 2.110 1.787 ( 1.172 0.866 0.231) 1.475 1.809 ( 0.588 -1.016 -1.484) 1.892 1.813 ( 1.524 2.103 -1.731) 3.121 1.835 ( 1.352 1.751 0.596) 2.291 1.859 ( 0.494 -0.416 -0.467) 0.797 1.881 ( -0.109 -1.212 -0.816) 1.465 1.895 ( 0.441 0.071 -0.847) 0.957 1.919 ( -0.373 0.273 0.493) 0.676 1.922 ( -1.586 -1.346 -0.968) 2.295 1.943 ( -0.467 0.292 1.202) 1.322 1.964 ( 0.764 -0.501 -1.746) 1.971 1.979 ( -1.958 0.752 -0.534) 2.164 2.007 ( 0.278 1.090 -2.057) 2.345 2.016 ( -1.293 0.384 -0.040) 1.349 2.030 ( -0.376 2.401 -0.241) 2.442 2.054 ( -2.115 -0.609 -2.211) 3.120 2.069 ( -0.648 -0.558 0.221) 0.884 2.076 ( 0.886 -1.607 -2.404) 3.024 2.096 ( -0.231 1.442 -0.823) 1.676 2.130 ( -0.319 0.379 -0.603) 0.780 2.134 ( 0.249 -1.395 -1.525) 2.082 2.190 ( 0.844 -0.048 -1.772) 1.963 2.212 ( -3.196 0.637 -0.114) 3.261 2.232 ( -1.919 -4.459 -1.055) 4.968 2.263 ( -0.264 -2.587 -0.992) 2.783 2.284 ( 2.174 -1.511 0.418) 2.680 2.298 ( 1.173 -0.539 -1.120) 1.709 2.307 ( 0.116 -3.294 -0.335) 3.313 2.341 ( 2.316 -0.514 0.710) 2.477 2.381 ( -0.404 2.646 -0.339) 2.698 2.392 ( 0.091 -1.244 0.184) 1.261 2.430 ( 0.105 0.737 1.252) 1.457 2.439 ( 0.965 -0.718 0.990) 1.558 2.473 ( 0.144 0.097 1.927) 1.935 2.486 ( 0.152 1.656 2.222) 2.775 2.491 ( -0.856 0.251 -2.243) 2.414 2.519 ( -0.674 -0.420 1.135) 1.385 2.552 ( -0.749 1.474 0.056) 1.655 2.564 ( -1.392 -0.576 0.180) 1.517 2.597 ( -0.958 0.371 0.207) 1.048 2.610 ( 0.158 0.853 1.711) 1.919 2.627 ( -0.335 0.470 -0.895) 1.065 2.634 ( -1.216 -1.110 -1.168) 2.019 2.681 ( 0.731 0.468 -1.349) 1.604 2.687 ( 1.129 1.053 -2.682) 3.095 2.703 ( -0.076 2.901 0.130) 2.905 2.723 ( 1.917 -0.924 1.575) 2.648 2.748 ( 0.124 -0.633 -0.429) 0.774 2.775 ( 1.673 0.160 -1.272) 2.108 2.794 ( 2.363 0.493 -2.524) 3.493 2.837 ( -1.071 0.092 -0.390) 1.143 2.847 ( 1.126 -2.045 0.453) 2.378 2.887 ( -0.520 -0.460 0.194) 0.720 2.923 ( -0.888 -0.215 -0.885) 1.273 2.932 ( -1.300 0.686 0.417) 1.527 2.936 ( -0.075 0.820 -0.230) 0.855 2.948 ( -0.721 0.373 -0.165) 0.828 2.982 ( 0.446 0.625 -0.558) 0.949 3.024 ( 0.177 1.551 0.045) 1.562 3.055 ( -0.745 2.303 -0.344) 2.445 3.073 ( 0.828 -0.122 2.819) 2.941 3.120 ( 0.068 0.325 1.139) 1.187 3.146 ( -0.520 0.574 0.020) 0.775 3.164 ( 0.324 -0.624 0.735) 1.017 3.199 ( -0.730 -1.452 0.586) 1.728 3.233 ( 0.763 -1.191 -0.774) 1.613 3.295 ( 1.871 0.856 -0.827) 2.217 3.328 ( 1.439 -0.515 -0.546) 1.624 3.394 ( -1.526 0.493 0.906) 1.842 3.401 ( -1.565 0.265 0.223) 1.603 3.738 ( -0.670 3.328 0.690) 3.465 3.782 ( -1.457 2.479 0.392) 2.902 4.029 ( 0.287 6.388 -0.364) 6.405 4.152 ( 0.302 1.239 -4.027) 4.224 4.421 ( 0.862 0.052 6.354) 6.413 4.427 ( 1.082 0.087 6.234) 6.328 4.624 ( -1.509 1.033 3.295) 3.768 4.680 ( -1.030 -0.916 2.157) 2.560 4.987 ( 1.595 0.602 2.466) 2.998 5.021 ( -0.268 -0.294 3.809) 3.830 5.140 ( -2.519 3.760 1.507) 4.770 5.209 ( -1.122 1.004 -1.356) 2.026 5.263 ( -0.121 0.453 2.501) 2.544 5.287 ( 0.356 0.687 0.679) 1.030 5.482 ( 0.740 -0.313 -5.175) 5.237 5.500 ( 2.131 0.380 -2.406) 3.236 5.587 ( -1.259 -1.388 1.404) 2.342 5.664 ( -5.210 -7.852 -0.543) 9.439 5.892 ( -1.340 0.288 -3.881) 4.116 5.927 ( -1.868 -1.585 -7.458) 7.850 5.962 ( 3.168 1.523 1.724) 3.915 6.032 ( -0.012 -0.778 0.603) 0.985 6.126 ( 1.543 -1.167 4.196) 4.621 6.144 ( 2.288 -1.658 0.899) 2.965 ======================= Grid point 35 (20/33) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 1.503 -0.453 -1.714) 2.324 0.441 ( 1.503 0.453 -1.714) 2.324 0.498 ( -0.943 -3.483 0.414) 3.632 0.498 ( -0.943 3.483 0.414) 3.632 0.647 ( -1.204 -2.238 -4.919) 5.537 0.647 ( -1.204 2.238 -4.919) 5.537 0.742 ( 2.253 -4.257 3.114) 5.735 0.742 ( 2.253 4.257 3.114) 5.735 0.805 ( -0.944 -2.677 -6.135) 6.760 0.805 ( -0.944 2.677 -6.135) 6.760 0.963 ( -1.344 -0.386 1.611) 2.134 0.963 ( -1.344 0.386 1.611) 2.134 1.054 ( 0.933 -1.065 2.108) 2.540 1.054 ( 0.933 1.065 2.108) 2.540 1.083 ( -0.172 -2.298 -0.581) 2.377 1.083 ( -0.172 2.298 -0.581) 2.377 1.097 ( -0.078 -1.367 -0.189) 1.382 1.097 ( -0.078 1.367 -0.189) 1.382 1.124 ( 0.939 -0.823 -0.298) 1.284 1.124 ( 0.939 0.823 -0.298) 1.284 1.209 ( -0.219 -1.298 -0.036) 1.317 1.209 ( -0.219 1.298 -0.036) 1.317 1.258 ( 1.855 -2.615 3.419) 4.687 1.258 ( 1.855 2.615 3.419) 4.687 1.297 ( -1.350 -0.271 2.565) 2.911 1.297 ( -1.350 0.271 2.565) 2.911 1.344 ( -0.112 -0.765 0.091) 0.779 1.344 ( -0.112 0.765 0.091) 0.779 1.394 ( 1.923 -0.468 0.997) 2.216 1.394 ( 1.923 0.468 0.997) 2.216 1.434 ( -2.385 -0.586 0.253) 2.469 1.434 ( -2.385 0.586 0.253) 2.469 1.462 ( -0.499 -2.973 -2.359) 3.828 1.462 ( -0.499 2.973 -2.359) 3.828 1.497 ( 1.122 -2.750 1.322) 3.251 1.497 ( 1.122 2.750 1.322) 3.251 1.593 ( -0.281 -2.718 0.977) 2.902 1.593 ( -0.281 2.718 0.977) 2.902 1.609 ( -0.778 -2.001 2.467) 3.270 1.609 ( -0.778 2.001 2.467) 3.270 1.640 ( -0.096 -0.654 -2.989) 3.061 1.640 ( -0.096 0.654 -2.989) 3.061 1.687 ( 0.320 -1.625 -1.624) 2.319 1.687 ( 0.320 1.625 -1.624) 2.319 1.717 ( 3.747 -0.560 -2.392) 4.481 1.717 ( 3.747 0.560 -2.392) 4.481 1.751 ( 0.749 -3.120 -1.002) 3.361 1.751 ( 0.749 3.120 -1.002) 3.361 1.767 ( -1.128 -2.321 -2.154) 3.361 1.767 ( -1.128 2.321 -2.154) 3.361 1.800 ( -2.146 -3.083 -0.643) 3.811 1.800 ( -2.146 3.083 -0.643) 3.811 1.825 ( 0.474 -1.287 -0.009) 1.371 1.825 ( 0.474 1.287 -0.009) 1.371 1.857 ( 0.821 -1.242 -0.772) 1.677 1.857 ( 0.821 1.242 -0.772) 1.677 1.869 ( -0.751 -1.544 -1.344) 2.180 1.869 ( -0.751 1.544 -1.344) 2.180 1.926 ( -2.372 -2.816 0.163) 3.685 1.926 ( -2.372 2.816 0.163) 3.685 1.973 ( -0.015 -2.638 -2.477) 3.619 1.973 ( -0.015 2.638 -2.477) 3.619 1.994 ( -0.077 -0.890 -0.810) 1.206 1.994 ( -0.077 0.890 -0.810) 1.206 2.033 ( -0.070 -1.877 0.088) 1.880 2.033 ( -0.070 1.877 0.088) 1.880 2.072 ( -0.145 -0.940 0.927) 1.328 2.072 ( -0.145 0.940 0.927) 1.328 2.095 ( -0.069 -0.530 -2.822) 2.872 2.095 ( -0.069 0.530 -2.822) 2.872 2.143 ( 0.041 -1.762 -0.116) 1.766 2.143 ( 0.041 1.762 -0.116) 1.766 2.208 ( 1.009 -2.869 -0.469) 3.077 2.208 ( 1.009 2.869 -0.469) 3.077 2.240 ( 0.701 -1.184 -2.282) 2.665 2.240 ( 0.701 1.184 -2.282) 2.665 2.301 ( -1.147 -1.720 -2.662) 3.370 2.301 ( -1.147 1.720 -2.662) 3.370 2.378 ( 2.120 -1.895 0.157) 2.848 2.378 ( 2.120 1.895 0.157) 2.848 2.409 ( -0.249 -0.781 -0.663) 1.055 2.409 ( -0.249 0.781 -0.663) 1.055 2.475 ( 0.472 -1.329 2.925) 3.247 2.475 ( 0.472 1.329 2.925) 3.247 2.491 ( -0.919 -0.709 1.990) 2.304 2.491 ( -0.919 0.709 1.990) 2.304 2.536 ( -0.021 -0.969 0.177) 0.985 2.536 ( -0.021 0.969 0.177) 0.985 2.558 ( -0.480 -1.050 0.181) 1.168 2.558 ( -0.480 1.050 0.181) 1.168 2.608 ( -0.188 -1.594 0.510) 1.685 2.608 ( -0.188 1.594 0.510) 1.685 2.667 ( 0.430 -1.851 -0.458) 1.955 2.667 ( 0.430 1.851 -0.458) 1.955 2.730 ( 0.287 -1.729 0.284) 1.775 2.730 ( 0.287 1.729 0.284) 1.775 2.768 ( -0.945 -2.453 -1.178) 2.880 2.768 ( -0.945 2.453 -1.178) 2.880 2.814 ( 0.658 -2.802 -2.239) 3.646 2.814 ( 0.658 2.802 -2.239) 3.646 2.836 ( 0.165 -0.407 -0.514) 0.676 2.836 ( 0.165 0.407 -0.514) 0.676 2.869 ( 0.216 -0.338 -0.440) 0.595 2.869 ( 0.216 0.338 -0.440) 0.595 2.920 ( -0.152 -0.599 -1.231) 1.378 2.920 ( -0.152 0.599 -1.231) 1.378 2.949 ( -0.391 -1.731 -0.774) 1.936 2.949 ( -0.391 1.731 -0.774) 1.936 3.072 ( -0.994 -1.683 1.518) 2.475 3.072 ( -0.994 1.683 1.518) 2.475 3.100 ( 0.025 -2.211 0.371) 2.242 3.100 ( 0.025 2.211 0.371) 2.242 3.147 ( 0.057 -1.408 0.435) 1.474 3.147 ( 0.057 1.408 0.435) 1.474 3.213 ( 0.445 -1.237 -1.173) 1.762 3.213 ( 0.445 1.237 -1.173) 1.762 3.328 ( -1.654 -0.932 1.100) 2.194 3.328 ( -1.654 0.932 1.100) 2.194 3.369 ( 0.694 -0.442 -1.386) 1.612 3.369 ( 0.694 0.442 -1.386) 1.612 3.777 ( -0.520 -0.487 0.841) 1.102 3.777 ( -0.520 0.487 0.841) 1.102 4.099 ( -1.648 -1.214 -1.948) 2.825 4.099 ( -1.648 1.214 -1.948) 2.825 4.563 ( 6.590 -4.054 11.637) 13.974 4.563 ( 6.590 4.054 11.637) 13.974 4.707 ( 4.277 -1.004 7.529) 8.717 4.707 ( 4.277 1.004 7.529) 8.717 4.998 ( -2.489 -1.436 1.794) 3.387 4.998 ( -2.489 1.436 1.794) 3.387 5.152 ( -5.434 -1.769 -2.643) 6.296 5.152 ( -5.434 1.769 -2.643) 6.296 5.298 ( 3.112 -2.843 -2.952) 5.145 5.298 ( 3.112 2.843 -2.952) 5.145 5.457 ( -1.079 -1.173 -1.448) 2.153 5.457 ( -1.079 1.173 -1.448) 2.153 5.544 ( -0.541 -1.161 2.159) 2.511 5.544 ( -0.541 1.161 2.159) 2.511 5.815 ( -3.240 -1.225 -9.009) 9.652 5.815 ( -3.240 1.225 -9.009) 9.652 6.016 ( 0.128 -0.650 1.503) 1.642 6.016 ( 0.128 0.650 1.503) 1.642 6.189 ( 2.621 -0.718 2.459) 3.665 6.189 ( 2.621 0.718 2.459) 3.665 ======================= Grid point 37 (21/33) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( -2.761 -13.286 -2.054) 13.724 0.412 ( -2.761 13.286 -2.054) 13.724 0.584 ( 3.484 -4.815 0.091) 5.943 0.584 ( 3.484 4.815 0.091) 5.943 0.689 ( 10.259 -0.924 -0.301) 10.305 0.689 ( 10.259 0.924 -0.301) 10.305 0.754 ( -0.294 -0.784 -3.979) 4.066 0.754 ( -0.294 0.784 -3.979) 4.066 0.820 ( 2.024 -0.904 -1.365) 2.603 0.820 ( 2.024 0.904 -1.365) 2.603 0.951 ( -0.174 -1.604 1.458) 2.175 0.951 ( -0.174 1.604 1.458) 2.175 1.048 ( -2.120 -3.002 -1.097) 3.835 1.048 ( -2.120 3.002 -1.097) 3.835 1.075 ( 1.043 -1.968 0.156) 2.233 1.075 ( 1.043 1.968 0.156) 2.233 1.108 ( 0.727 -0.134 -0.388) 0.834 1.108 ( 0.727 0.134 -0.388) 0.834 1.151 ( 0.063 -0.648 1.169) 1.338 1.151 ( 0.063 0.648 1.169) 1.338 1.213 ( 1.932 -1.048 0.721) 2.313 1.213 ( 1.932 1.048 0.721) 2.313 1.265 ( -1.131 -0.517 0.735) 1.445 1.265 ( -1.131 0.517 0.735) 1.445 1.305 ( -0.155 -2.175 2.246) 3.131 1.305 ( -0.155 2.175 2.246) 3.131 1.331 ( -1.482 -0.168 -0.693) 1.644 1.331 ( -1.482 0.168 -0.693) 1.644 1.384 ( -1.341 -1.290 -0.300) 1.884 1.384 ( -1.341 1.290 -0.300) 1.884 1.411 ( -1.985 -2.144 -0.263) 2.934 1.411 ( -1.985 2.144 -0.263) 2.934 1.452 ( 1.536 -0.179 2.242) 2.724 1.452 ( 1.536 0.179 2.242) 2.724 1.519 ( -0.835 -2.147 0.969) 2.499 1.519 ( -0.835 2.147 0.969) 2.499 1.548 ( -2.788 -0.824 0.515) 2.953 1.548 ( -2.788 0.824 0.515) 2.953 1.591 ( -1.415 -1.076 0.540) 1.858 1.591 ( -1.415 1.076 0.540) 1.858 1.626 ( -2.250 -0.830 -0.767) 2.518 1.626 ( -2.250 0.830 -0.767) 2.518 1.650 ( -2.607 -1.839 -0.594) 3.245 1.650 ( -2.607 1.839 -0.594) 3.245 1.695 ( -2.666 -0.857 -2.975) 4.086 1.695 ( -2.666 0.857 -2.975) 4.086 1.745 ( -0.275 -2.880 -0.590) 2.952 1.745 ( -0.275 2.880 -0.590) 2.952 1.766 ( -0.198 -1.495 -0.240) 1.527 1.766 ( -0.198 1.495 -0.240) 1.527 1.796 ( 1.755 -1.186 -3.693) 4.257 1.796 ( 1.755 1.186 -3.693) 4.257 1.841 ( 2.399 -0.895 -0.766) 2.673 1.841 ( 2.399 0.895 -0.766) 2.673 1.865 ( -0.685 -2.571 0.399) 2.690 1.865 ( -0.685 2.571 0.399) 2.690 1.886 ( 0.922 -1.197 0.314) 1.543 1.886 ( 0.922 1.197 0.314) 1.543 1.905 ( 0.208 -2.524 -0.639) 2.612 1.905 ( 0.208 2.524 -0.639) 2.612 1.956 ( 0.827 -3.484 -2.757) 4.519 1.956 ( 0.827 3.484 -2.757) 4.519 1.986 ( 0.533 -2.012 0.404) 2.120 1.986 ( 0.533 2.012 0.404) 2.120 2.040 ( 0.099 -2.414 0.383) 2.446 2.040 ( 0.099 2.414 0.383) 2.446 2.069 ( 0.360 -0.376 -0.639) 0.824 2.069 ( 0.360 0.376 -0.639) 0.824 2.099 ( 0.648 -0.272 -2.104) 2.218 2.099 ( 0.648 0.272 -2.104) 2.218 2.147 ( 0.911 -2.366 0.260) 2.548 2.147 ( 0.911 2.366 0.260) 2.548 2.225 ( 0.445 -0.598 0.219) 0.777 2.225 ( 0.445 0.598 0.219) 0.777 2.248 ( 0.168 -0.860 -2.168) 2.338 2.248 ( 0.168 0.860 -2.168) 2.338 2.285 ( 1.953 -2.681 -0.981) 3.460 2.285 ( 1.953 2.681 -0.981) 3.460 2.365 ( -2.448 -0.574 -0.886) 2.666 2.365 ( -2.448 0.574 -0.886) 2.666 2.405 ( -0.223 -0.855 -0.129) 0.894 2.405 ( -0.223 0.855 -0.129) 0.894 2.470 ( -1.340 -1.766 1.893) 2.915 2.470 ( -1.340 1.766 1.893) 2.915 2.513 ( 1.136 -0.895 1.500) 2.083 2.513 ( 1.136 0.895 1.500) 2.083 2.544 ( -0.971 -1.997 1.302) 2.574 2.544 ( -0.971 1.997 1.302) 2.574 2.564 ( 1.525 -1.583 -0.087) 2.200 2.564 ( 1.525 1.583 -0.087) 2.200 2.616 ( 0.726 -1.973 0.682) 2.210 2.616 ( 0.726 1.973 0.682) 2.210 2.664 ( -0.965 -1.054 -1.178) 1.852 2.664 ( -0.965 1.054 -1.178) 1.852 2.705 ( -0.480 -1.339 -0.244) 1.444 2.705 ( -0.480 1.339 -0.244) 1.444 2.746 ( -1.729 -1.356 -0.480) 2.249 2.746 ( -1.729 1.356 -0.480) 2.249 2.796 ( -0.156 -1.863 -2.676) 3.264 2.796 ( -0.156 1.863 -2.676) 3.264 2.831 ( -0.557 -3.304 -0.414) 3.376 2.831 ( -0.557 3.304 -0.414) 3.376 2.889 ( 0.797 -0.105 1.059) 1.329 2.889 ( 0.797 0.105 1.059) 1.329 2.925 ( 1.061 -0.713 -1.615) 2.060 2.925 ( 1.061 0.713 -1.615) 2.060 2.960 ( 1.422 -1.015 -0.524) 1.824 2.960 ( 1.422 1.015 -0.524) 1.824 3.042 ( -1.639 -1.520 2.996) 3.738 3.042 ( -1.639 1.520 2.996) 3.738 3.100 ( -0.479 -1.465 -0.136) 1.547 3.100 ( -0.479 1.465 -0.136) 1.547 3.157 ( 0.198 -1.139 0.471) 1.248 3.157 ( 0.198 1.139 0.471) 1.248 3.208 ( -0.404 -1.010 0.014) 1.088 3.208 ( -0.404 1.010 0.014) 1.088 3.291 ( -1.063 -0.633 -0.260) 1.264 3.291 ( -1.063 0.633 -0.260) 1.264 3.404 ( 1.744 -0.574 0.461) 1.893 3.404 ( 1.744 0.574 0.461) 1.893 3.784 ( 0.680 -0.111 0.839) 1.086 3.784 ( 0.680 0.111 0.839) 1.086 4.082 ( 0.142 -0.953 0.091) 0.967 4.082 ( 0.142 0.953 0.091) 0.967 4.694 ( 1.708 -3.036 4.726) 5.871 4.694 ( 1.708 3.036 4.726) 5.871 4.794 ( -0.228 -0.795 -1.247) 1.496 4.794 ( -0.228 0.795 -1.247) 1.496 4.967 ( -1.122 -1.064 6.496) 6.678 4.967 ( -1.122 1.064 6.496) 6.678 5.018 ( -3.668 -2.322 -0.196) 4.346 5.018 ( -3.668 2.322 -0.196) 4.346 5.339 ( -0.397 -2.300 0.704) 2.438 5.339 ( -0.397 2.300 0.704) 2.438 5.467 ( 2.297 -0.891 -3.681) 4.430 5.467 ( 2.297 0.891 -3.681) 4.430 5.573 ( 3.571 -3.513 2.641) 5.663 5.573 ( 3.571 3.513 2.641) 5.663 5.721 ( -2.295 -1.620 -5.840) 6.481 5.721 ( -2.295 1.620 -5.840) 6.481 6.017 ( -0.345 -1.067 0.629) 1.286 6.017 ( -0.345 1.067 0.629) 1.286 6.226 ( 0.274 -0.985 0.315) 1.070 6.226 ( 0.274 0.985 0.315) 1.070 ======================= Grid point 39 (22/33) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( -1.324 -5.245 -0.579) 5.441 0.361 ( -1.324 5.245 -0.579) 5.441 0.639 ( 2.025 -3.178 0.380) 3.788 0.639 ( 2.025 3.178 0.380) 3.788 0.747 ( 0.980 -2.988 -2.120) 3.792 0.747 ( 0.980 2.988 -2.120) 3.792 0.811 ( -0.410 -1.395 1.831) 2.338 0.811 ( -0.410 1.395 1.831) 2.338 0.900 ( 5.100 -2.165 -0.862) 5.608 0.900 ( 5.100 2.165 -0.862) 5.608 0.994 ( 4.876 -1.739 -0.618) 5.213 0.994 ( 4.876 1.739 -0.618) 5.213 1.024 ( 1.646 -1.170 -1.625) 2.592 1.024 ( 1.646 1.170 -1.625) 2.592 1.089 ( 0.052 -1.204 -1.057) 1.603 1.089 ( 0.052 1.204 -1.057) 1.603 1.115 ( -0.459 -1.680 0.451) 1.799 1.115 ( -0.459 1.680 0.451) 1.799 1.150 ( 0.508 -0.455 -0.135) 0.695 1.150 ( 0.508 0.455 -0.135) 0.695 1.220 ( -3.988 -0.598 0.074) 4.033 1.220 ( -3.988 0.598 0.074) 4.033 1.253 ( -0.318 -2.133 -2.355) 3.193 1.253 ( -0.318 2.133 -2.355) 3.193 1.293 ( -0.040 -0.865 0.326) 0.925 1.293 ( -0.040 0.865 0.326) 0.925 1.337 ( 1.311 -0.634 0.880) 1.701 1.337 ( 1.311 0.634 0.880) 1.701 1.363 ( -0.924 -1.469 -0.244) 1.752 1.363 ( -0.924 1.469 -0.244) 1.752 1.384 ( 0.368 -1.152 1.669) 2.061 1.384 ( 0.368 1.152 1.669) 2.061 1.423 ( -5.073 -2.174 -0.521) 5.544 1.423 ( -5.073 2.174 -0.521) 5.544 1.475 ( -0.257 -1.459 0.174) 1.492 1.475 ( -0.257 1.459 0.174) 1.492 1.518 ( -3.861 -0.358 0.885) 3.977 1.518 ( -3.861 0.358 0.885) 3.977 1.545 ( -1.766 -3.803 0.222) 4.199 1.545 ( -1.766 3.803 0.222) 4.199 1.590 ( 0.255 -0.644 0.243) 0.734 1.590 ( 0.255 0.644 0.243) 0.734 1.638 ( 0.856 -3.427 0.951) 3.658 1.638 ( 0.856 3.427 0.951) 3.658 1.650 ( -0.690 -2.074 0.244) 2.200 1.650 ( -0.690 2.074 0.244) 2.200 1.715 ( -1.193 -1.385 -1.227) 2.202 1.715 ( -1.193 1.385 -1.227) 2.202 1.767 ( -0.101 -1.930 -2.185) 2.917 1.767 ( -0.101 1.930 -2.185) 2.917 1.816 ( 0.509 -1.933 -1.676) 2.609 1.816 ( 0.509 1.933 -1.676) 2.609 1.839 ( 0.500 -1.989 -1.364) 2.463 1.839 ( 0.500 1.989 -1.364) 2.463 1.876 ( -0.130 -2.899 -0.031) 2.902 1.876 ( -0.130 2.899 -0.031) 2.902 1.895 ( -0.152 -2.081 -1.799) 2.755 1.895 ( -0.152 2.081 -1.799) 2.755 1.916 ( 1.434 -1.886 1.703) 2.917 1.916 ( 1.434 1.886 1.703) 2.917 1.964 ( 1.824 -0.956 -2.582) 3.303 1.964 ( 1.824 0.956 -2.582) 3.303 2.024 ( 1.374 -1.750 1.651) 2.771 2.024 ( 1.374 1.750 1.651) 2.771 2.048 ( 0.552 -1.052 -1.455) 1.878 2.048 ( 0.552 1.052 -1.455) 1.878 2.076 ( 0.052 -0.141 -1.704) 1.710 2.076 ( 0.052 0.141 -1.704) 1.710 2.126 ( 2.530 -1.030 2.040) 3.409 2.126 ( 2.530 1.030 2.040) 3.409 2.159 ( -0.231 -2.313 -0.351) 2.351 2.159 ( -0.231 2.313 -0.351) 2.351 2.206 ( -1.290 -0.896 -0.417) 1.625 2.206 ( -1.290 0.896 -0.417) 1.625 2.277 ( 1.803 -0.870 -0.073) 2.004 2.277 ( 1.803 0.870 -0.073) 2.004 2.314 ( 0.658 -3.123 -0.805) 3.292 2.314 ( 0.658 3.123 -0.805) 3.292 2.337 ( 0.981 -0.756 -0.305) 1.276 2.337 ( 0.981 0.756 -0.305) 1.276 2.398 ( -0.423 -0.778 -0.290) 0.932 2.398 ( -0.423 0.778 -0.290) 0.932 2.452 ( -2.445 -0.755 2.367) 3.486 2.452 ( -2.445 0.755 2.367) 3.486 2.493 ( -1.409 -2.509 -0.041) 2.878 2.493 ( -1.409 2.509 -0.041) 2.878 2.541 ( 0.203 -0.795 1.822) 1.998 2.541 ( 0.203 0.795 1.822) 1.998 2.586 ( 0.306 -2.211 -0.949) 2.426 2.586 ( 0.306 2.211 -0.949) 2.426 2.631 ( 0.307 -0.299 0.384) 0.575 2.631 ( 0.307 0.299 0.384) 0.575 2.650 ( 0.509 -1.024 -0.246) 1.169 2.650 ( 0.509 1.024 -0.246) 1.169 2.698 ( -1.004 -0.458 -0.903) 1.426 2.698 ( -1.004 0.458 -0.903) 1.426 2.724 ( 0.076 -0.724 -1.286) 1.478 2.724 ( 0.076 0.724 -1.286) 1.478 2.772 ( -0.958 -3.164 -1.908) 3.817 2.772 ( -0.958 3.164 -1.908) 3.817 2.824 ( 0.221 -2.270 -0.734) 2.396 2.824 ( 0.221 2.270 -0.734) 2.396 2.899 ( 0.007 -0.430 2.063) 2.108 2.899 ( 0.007 0.430 2.063) 2.108 2.946 ( 1.098 -1.463 -0.473) 1.889 2.946 ( 1.098 1.463 -0.473) 1.889 2.981 ( 0.746 -0.903 -0.360) 1.226 2.981 ( 0.746 0.903 -0.360) 1.226 3.044 ( -0.071 -1.248 2.837) 3.101 3.044 ( -0.071 1.248 2.837) 3.101 3.090 ( -0.026 -1.384 -0.113) 1.389 3.090 ( -0.026 1.384 -0.113) 1.389 3.157 ( -0.305 -1.549 0.805) 1.772 3.157 ( -0.305 1.549 0.805) 1.772 3.201 ( -0.526 -1.675 0.964) 2.003 3.201 ( -0.526 1.675 0.964) 2.003 3.284 ( 0.379 -0.869 -0.978) 1.362 3.284 ( 0.379 0.869 -0.978) 1.362 3.427 ( 0.185 -0.188 0.872) 0.911 3.427 ( 0.185 0.188 0.872) 0.911 3.803 ( 0.630 -0.541 0.964) 1.272 3.803 ( 0.630 0.541 0.964) 1.272 4.090 ( 0.180 -0.568 0.556) 0.815 4.090 ( 0.180 0.568 0.556) 0.815 4.612 ( -5.719 -0.631 -7.684) 9.600 4.612 ( -5.719 0.631 -7.684) 9.600 4.785 ( -0.511 -0.359 -3.200) 3.260 4.785 ( -0.511 0.359 -3.200) 3.260 4.944 ( -0.758 -2.391 7.064) 7.496 4.944 ( -0.758 2.391 7.064) 7.496 5.079 ( 2.519 -0.865 8.514) 8.921 5.079 ( 2.519 0.865 8.514) 8.921 5.304 ( -2.494 -0.588 -0.009) 2.562 5.304 ( -2.494 0.588 -0.009) 2.562 5.483 ( 1.530 -2.333 -4.799) 5.551 5.483 ( 1.530 2.333 -4.799) 5.551 5.659 ( 1.572 -3.024 -0.549) 3.452 5.659 ( 1.572 3.024 -0.549) 3.452 5.710 ( 3.246 -2.074 3.466) 5.181 5.710 ( 3.246 2.074 3.466) 5.181 6.017 ( 0.354 -1.507 0.134) 1.554 6.017 ( 0.354 1.507 0.134) 1.554 6.199 ( -2.373 -1.418 -2.881) 3.993 6.199 ( -2.373 1.418 -2.881) 3.993 ======================= Grid point 41 (23/33) ======================= q-point: (-0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 3.584 -5.525 -0.898) 6.646 0.378 ( 3.584 5.525 -0.898) 6.646 0.616 ( -3.769 -4.328 0.261) 5.745 0.616 ( -3.769 4.328 0.261) 5.745 0.759 ( 0.853 -0.650 -3.381) 3.547 0.759 ( 0.853 0.650 -3.381) 3.547 0.873 ( 3.040 -1.485 4.986) 6.026 0.873 ( 3.040 1.485 4.986) 6.026 0.893 ( -4.496 -1.745 -1.745) 5.128 0.893 ( -4.496 1.745 -1.745) 5.128 1.007 ( -2.774 -0.547 1.188) 3.066 1.007 ( -2.774 0.547 1.188) 3.066 1.045 ( -0.155 -0.375 -3.052) 3.079 1.045 ( -0.155 0.375 -3.052) 3.079 1.082 ( 0.540 -1.950 -2.741) 3.407 1.082 ( 0.540 1.950 -2.741) 3.407 1.100 ( -4.300 -2.423 -0.178) 4.939 1.100 ( -4.300 2.423 -0.178) 4.939 1.141 ( 0.804 -1.244 0.449) 1.548 1.141 ( 0.804 1.244 0.449) 1.548 1.190 ( -2.751 -2.759 -1.139) 4.059 1.190 ( -2.751 2.759 -1.139) 4.059 1.218 ( 3.638 -0.619 0.217) 3.697 1.218 ( 3.638 0.619 0.217) 3.697 1.280 ( -1.295 -1.920 1.052) 2.544 1.280 ( -1.295 1.920 1.052) 2.544 1.334 ( -1.215 -1.028 0.880) 1.818 1.334 ( -1.215 1.028 0.880) 1.818 1.360 ( 0.794 -0.495 0.387) 1.012 1.360 ( 0.794 0.495 0.387) 1.012 1.374 ( 1.240 -0.178 -0.901) 1.543 1.374 ( 1.240 0.178 -0.901) 1.543 1.430 ( 0.286 -0.795 0.072) 0.848 1.430 ( 0.286 0.795 0.072) 0.848 1.457 ( 0.067 -2.203 -0.376) 2.236 1.457 ( 0.067 2.203 -0.376) 2.236 1.514 ( 3.485 -1.733 0.999) 4.018 1.514 ( 3.485 1.733 0.999) 4.018 1.550 ( 1.687 -2.067 -0.438) 2.704 1.550 ( 1.687 2.067 -0.438) 2.704 1.610 ( 1.633 -2.464 1.167) 3.178 1.610 ( 1.633 2.464 1.167) 3.178 1.628 ( 0.539 -1.298 1.109) 1.791 1.628 ( 0.539 1.298 1.109) 1.791 1.674 ( -0.424 -1.776 -1.428) 2.318 1.674 ( -0.424 1.776 -1.428) 2.318 1.723 ( 1.713 -0.948 0.241) 1.972 1.723 ( 1.713 0.948 0.241) 1.972 1.757 ( 1.445 -0.940 -1.060) 2.023 1.757 ( 1.445 0.940 -1.060) 2.023 1.825 ( 0.811 -1.892 -1.716) 2.680 1.825 ( 0.811 1.892 -1.716) 2.680 1.838 ( -0.215 -0.947 -0.566) 1.123 1.838 ( -0.215 0.947 -0.566) 1.123 1.870 ( -0.134 -3.992 -1.330) 4.210 1.870 ( -0.134 3.992 -1.330) 4.210 1.902 ( 1.616 -2.776 -1.928) 3.746 1.902 ( 1.616 2.776 -1.928) 3.746 1.934 ( -0.293 -0.768 2.136) 2.288 1.934 ( -0.293 0.768 2.136) 2.288 1.984 ( -0.046 -2.351 -2.925) 3.753 1.984 ( -0.046 2.351 -2.925) 3.753 2.017 ( 0.009 -2.283 -0.567) 2.353 2.017 ( 0.009 2.283 -0.567) 2.353 2.050 ( -1.287 -1.179 -2.023) 2.672 2.050 ( -1.287 1.179 -2.023) 2.672 2.083 ( 1.609 -1.138 -1.044) 2.231 2.083 ( 1.609 1.138 -1.044) 2.231 2.137 ( -1.277 -3.197 1.204) 3.647 2.137 ( -1.277 3.197 1.204) 3.647 2.174 ( 0.022 -1.310 1.590) 2.060 2.174 ( 0.022 1.310 1.590) 2.060 2.193 ( 0.764 -1.890 0.908) 2.232 2.193 ( 0.764 1.890 0.908) 2.232 2.279 ( -1.641 -2.379 -1.803) 3.406 2.279 ( -1.641 2.379 -1.803) 3.406 2.312 ( -2.160 -1.625 -0.367) 2.728 2.312 ( -2.160 1.625 -0.367) 2.728 2.344 ( -0.281 -1.103 0.566) 1.271 2.344 ( -0.281 1.103 0.566) 1.271 2.396 ( 0.919 -1.944 -0.745) 2.276 2.396 ( 0.919 1.944 -0.745) 2.276 2.430 ( 1.678 -0.803 2.260) 2.927 2.430 ( 1.678 0.803 2.260) 2.927 2.511 ( 0.174 -1.615 0.271) 1.647 2.511 ( 0.174 1.615 0.271) 1.647 2.543 ( -0.061 -1.341 1.572) 2.068 2.543 ( -0.061 1.341 1.572) 2.068 2.583 ( -0.117 -1.289 0.200) 1.310 2.583 ( -0.117 1.289 0.200) 1.310 2.625 ( -0.926 -0.423 -0.231) 1.044 2.625 ( -0.926 0.423 -0.231) 1.044 2.661 ( 0.634 -0.798 -0.138) 1.029 2.661 ( 0.634 0.798 -0.138) 1.029 2.691 ( 1.164 -1.675 -2.236) 3.027 2.691 ( 1.164 1.675 -2.236) 3.027 2.711 ( 0.013 -2.004 -1.411) 2.451 2.711 ( 0.013 2.004 -1.411) 2.451 2.763 ( 0.731 -2.552 -0.620) 2.726 2.763 ( 0.731 2.552 -0.620) 2.726 2.829 ( 0.338 -1.104 -0.595) 1.299 2.829 ( 0.338 1.104 -0.595) 1.299 2.917 ( 0.535 -0.651 2.118) 2.279 2.917 ( 0.535 0.651 2.118) 2.279 2.948 ( -0.775 -0.856 -0.160) 1.165 2.948 ( -0.775 0.856 -0.160) 1.165 2.983 ( -0.240 -0.909 -1.071) 1.425 2.983 ( -0.240 0.909 -1.071) 1.425 3.050 ( -0.408 -1.358 2.054) 2.496 3.050 ( -0.408 1.358 2.054) 2.496 3.097 ( 0.359 -1.486 0.034) 1.529 3.097 ( 0.359 1.486 0.034) 1.529 3.158 ( 0.160 -1.167 0.740) 1.391 3.158 ( 0.160 1.167 0.740) 1.391 3.196 ( -0.396 -0.743 1.235) 1.494 3.196 ( -0.396 0.743 1.235) 1.494 3.293 ( 0.895 -1.015 -0.827) 1.586 3.293 ( 0.895 1.015 -0.827) 1.586 3.422 ( -0.890 -0.236 0.790) 1.213 3.422 ( -0.890 0.236 0.790) 1.213 3.812 ( -0.377 -1.511 1.098) 1.905 3.812 ( -0.377 1.511 1.098) 1.905 4.098 ( 0.936 -1.977 0.621) 2.274 4.098 ( 0.936 1.977 0.621) 2.274 4.485 ( -4.329 -0.811 -3.817) 5.828 4.485 ( -4.329 0.811 -3.817) 5.828 4.719 ( -3.705 -1.256 -4.036) 5.620 4.719 ( -3.705 1.256 -4.036) 5.620 4.979 ( 0.324 -1.115 5.831) 5.945 4.979 ( 0.324 1.115 5.831) 5.945 5.163 ( 2.787 -0.943 5.986) 6.670 5.163 ( 2.787 0.943 5.986) 6.670 5.266 ( -0.870 -1.605 0.802) 1.994 5.266 ( -0.870 1.605 0.802) 1.994 5.493 ( 1.627 -2.017 -4.717) 5.382 5.493 ( 1.627 2.017 -4.717) 5.382 5.641 ( -2.838 -2.946 -0.427) 4.112 5.641 ( -2.838 2.946 -0.427) 4.112 5.829 ( 5.283 -1.249 5.301) 7.587 5.829 ( 5.283 1.249 5.301) 7.587 6.029 ( 0.242 -0.501 -0.271) 0.619 6.029 ( 0.242 0.501 -0.271) 0.619 6.121 ( -2.700 -1.803 -4.630) 5.655 6.121 ( -2.700 1.803 -4.630) 5.655 ======================= Grid point 43 (24/33) ======================= q-point: (-0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 2.010 -8.598 -1.894) 9.030 0.454 ( 2.010 8.598 -1.894) 9.030 0.549 ( -2.672 -8.922 0.242) 9.317 0.549 ( -2.672 8.922 0.242) 9.317 0.677 ( -5.119 -2.324 -3.122) 6.431 0.677 ( -5.119 2.324 -3.122) 6.431 0.769 ( -3.686 -1.467 -0.187) 3.971 0.769 ( -3.686 1.467 -0.187) 3.971 0.886 ( -4.133 -1.982 -4.306) 6.289 0.886 ( -4.133 1.982 -4.306) 6.289 0.982 ( -0.899 -0.818 2.064) 2.395 0.982 ( -0.899 0.818 2.064) 2.395 1.026 ( 0.576 -2.443 1.883) 3.138 1.026 ( 0.576 2.443 1.883) 3.138 1.067 ( 1.379 -1.064 -0.371) 1.781 1.067 ( 1.379 1.064 -0.371) 1.781 1.086 ( -0.168 -1.108 -0.079) 1.123 1.086 ( -0.168 1.108 -0.079) 1.123 1.144 ( -1.329 -1.179 -0.426) 1.827 1.144 ( -1.329 1.179 -0.426) 1.827 1.172 ( 2.332 -1.507 2.167) 3.522 1.172 ( 2.332 1.507 2.167) 3.522 1.235 ( -0.258 -2.287 -0.727) 2.413 1.235 ( -0.258 2.287 -0.727) 2.413 1.309 ( 0.268 -1.108 2.061) 2.355 1.309 ( 0.268 1.108 2.061) 2.355 1.349 ( -0.780 -1.343 -0.005) 1.553 1.349 ( -0.780 1.343 -0.005) 1.553 1.360 ( 1.183 -0.636 1.923) 2.346 1.360 ( 1.183 0.636 1.923) 2.346 1.411 ( 4.550 -2.569 -1.665) 5.484 1.411 ( 4.550 2.569 -1.665) 5.484 1.445 ( 0.982 -0.440 0.126) 1.083 1.445 ( 0.982 0.440 0.126) 1.083 1.485 ( 0.840 -2.131 -0.147) 2.295 1.485 ( 0.840 2.131 -0.147) 2.295 1.559 ( 1.571 -1.389 0.745) 2.225 1.559 ( 1.571 1.389 0.745) 2.225 1.589 ( 1.722 -1.688 2.416) 3.413 1.589 ( 1.722 1.688 2.416) 3.413 1.647 ( 1.231 -0.958 -1.670) 2.285 1.647 ( 1.231 0.958 -1.670) 2.285 1.668 ( 2.252 -2.631 -1.398) 3.735 1.668 ( 2.252 2.631 -1.398) 3.735 1.679 ( 0.964 -3.154 -0.203) 3.304 1.679 ( 0.964 3.154 -0.203) 3.304 1.735 ( 0.636 -2.573 -2.393) 3.571 1.735 ( 0.636 2.573 -2.393) 3.571 1.784 ( 0.456 -0.661 -0.168) 0.820 1.784 ( 0.456 0.661 -0.168) 0.820 1.822 ( 0.197 -1.923 -0.451) 1.985 1.822 ( 0.197 1.923 -0.451) 1.985 1.841 ( 0.176 -1.212 -1.204) 1.717 1.841 ( 0.176 1.212 -1.204) 1.717 1.862 ( -0.820 -3.607 -1.285) 3.916 1.862 ( -0.820 3.607 -1.285) 3.916 1.899 ( -1.490 -0.322 -1.350) 2.036 1.899 ( -1.490 0.322 -1.350) 2.036 1.941 ( 1.330 -2.061 -0.909) 2.616 1.941 ( 1.330 2.061 -0.909) 2.616 1.972 ( 0.200 -2.712 -0.227) 2.729 1.972 ( 0.200 2.712 -0.227) 2.729 2.001 ( -1.790 -1.783 -0.967) 2.705 2.001 ( -1.790 1.783 -0.967) 2.705 2.033 ( 1.155 -0.561 -0.608) 1.421 2.033 ( 1.155 0.561 -0.608) 1.421 2.089 ( -1.073 -1.277 -0.832) 1.865 2.089 ( -1.073 1.277 -0.832) 1.865 2.113 ( -0.921 -2.649 -1.243) 3.068 2.113 ( -0.921 2.649 -1.243) 3.068 2.166 ( -1.736 -0.503 -0.211) 1.819 2.166 ( -1.736 0.503 -0.211) 1.819 2.202 ( -0.387 -1.069 0.522) 1.251 2.202 ( -0.387 1.069 0.522) 1.251 2.246 ( -0.252 -1.245 -1.721) 2.139 2.246 ( -0.252 1.245 -1.721) 2.139 2.284 ( 1.878 -3.000 -0.372) 3.558 2.284 ( 1.878 3.000 -0.372) 3.558 2.345 ( 0.478 -2.848 -0.596) 2.949 2.345 ( 0.478 2.848 -0.596) 2.949 2.421 ( 0.155 -0.805 0.741) 1.105 2.421 ( 0.155 0.805 0.741) 1.105 2.466 ( 0.172 -1.101 0.327) 1.161 2.466 ( 0.172 1.101 0.327) 1.161 2.490 ( -0.330 -0.130 0.986) 1.048 2.490 ( -0.330 0.130 0.986) 1.048 2.547 ( -0.976 -2.002 1.796) 2.861 2.547 ( -0.976 2.002 1.796) 2.861 2.574 ( -0.915 -2.075 -0.057) 2.268 2.574 ( -0.915 2.075 -0.057) 2.268 2.614 ( -0.406 -1.014 0.671) 1.282 2.614 ( -0.406 1.014 0.671) 1.282 2.664 ( 0.121 -2.053 -1.347) 2.458 2.664 ( 0.121 2.053 -1.347) 2.458 2.706 ( 1.281 -0.885 -0.506) 1.637 2.706 ( 1.281 0.885 -0.506) 1.637 2.749 ( 3.304 -1.316 -0.890) 3.666 2.749 ( 3.304 1.316 -0.890) 3.666 2.790 ( 1.751 -2.523 -0.148) 3.075 2.790 ( 1.751 2.523 -0.148) 3.075 2.829 ( 0.231 -1.178 -1.462) 1.892 2.829 ( 0.231 1.178 -1.462) 1.892 2.899 ( -1.960 -1.586 -0.836) 2.656 2.899 ( -1.960 1.586 -0.836) 2.656 2.943 ( -0.824 -0.194 0.163) 0.863 2.943 ( -0.824 0.194 0.163) 0.863 2.965 ( -0.709 -1.230 -0.715) 1.589 2.965 ( -0.709 1.230 -0.715) 1.589 3.056 ( 0.609 -1.457 1.461) 2.151 3.056 ( 0.609 1.457 1.461) 2.151 3.100 ( 0.069 -2.098 0.098) 2.101 3.100 ( 0.069 2.098 0.098) 2.101 3.158 ( -0.675 -0.538 0.296) 0.913 3.158 ( -0.675 0.538 0.296) 0.913 3.202 ( 0.607 -1.577 0.244) 1.708 3.202 ( 0.607 1.577 0.244) 1.708 3.313 ( 1.442 -0.901 -0.504) 1.774 3.313 ( 1.442 0.901 -0.504) 1.774 3.401 ( -1.652 -0.207 0.347) 1.700 3.401 ( -1.652 0.207 0.347) 1.700 3.796 ( -1.420 -1.524 0.788) 2.227 3.796 ( -1.420 1.524 0.788) 2.227 4.131 ( 0.891 -3.335 -1.054) 3.610 4.131 ( 0.891 3.335 -1.054) 3.610 4.425 ( 0.059 -0.250 5.545) 5.551 4.425 ( 0.059 0.250 5.545) 5.551 4.653 ( -1.297 -1.663 2.276) 3.103 4.653 ( -1.297 1.663 2.276) 3.103 5.005 ( 0.218 -1.068 3.339) 3.513 5.005 ( 0.218 1.068 3.339) 3.513 5.204 ( -0.011 -1.861 -0.439) 1.912 5.204 ( -0.011 1.861 -0.439) 1.912 5.283 ( 0.618 -1.215 1.686) 2.168 5.283 ( 0.618 1.215 1.686) 2.168 5.495 ( -0.049 -1.452 -4.721) 4.939 5.495 ( -0.049 1.452 -4.721) 4.939 5.566 ( -3.475 -0.614 1.962) 4.038 5.566 ( -3.475 0.614 1.962) 4.038 5.900 ( -0.580 -0.810 -3.735) 3.866 5.900 ( -0.580 0.810 -3.735) 3.866 6.005 ( -0.003 -2.056 -1.689) 2.661 6.005 ( -0.003 2.056 -1.689) 2.661 6.118 ( 2.440 -0.517 2.710) 3.683 6.118 ( 2.440 0.517 2.710) 3.683 ======================= Grid point 50 (25/33) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -2.223 0.000 -11.166) 11.385 0.427 ( 2.223 0.000 11.166) 11.385 0.493 ( 0.594 0.000 -8.114) 8.136 0.493 ( -0.594 0.000 8.114) 8.136 0.656 ( -0.192 0.000 -10.230) 10.232 0.656 ( 0.192 0.000 10.230) 10.232 0.848 ( -2.414 0.000 -2.189) 3.259 0.848 ( 2.414 0.000 2.189) 3.259 0.961 ( -2.769 0.000 0.127) 2.772 0.961 ( 2.769 0.000 -0.127) 2.772 1.000 ( -0.464 0.000 -1.760) 1.821 1.000 ( 0.464 0.000 1.760) 1.821 1.033 ( 0.458 0.000 -2.674) 2.713 1.033 ( -0.458 0.000 2.674) 2.713 1.064 ( 1.504 0.000 -1.616) 2.208 1.064 ( -1.504 0.000 1.616) 2.208 1.136 ( 0.463 0.000 -2.150) 2.199 1.136 ( -0.463 0.000 2.150) 2.199 1.172 ( -1.670 0.000 -1.446) 2.209 1.172 ( 1.670 0.000 1.446) 2.209 1.236 ( -3.133 0.000 0.569) 3.184 1.236 ( 3.133 0.000 -0.569) 3.184 1.275 ( -0.287 0.000 0.033) 0.289 1.275 ( 0.287 0.000 -0.033) 0.289 1.328 ( -0.547 0.000 -1.528) 1.623 1.328 ( 0.547 0.000 1.528) 1.623 1.332 ( 1.511 0.000 -3.025) 3.381 1.332 ( -1.511 0.000 3.025) 3.381 1.354 ( 0.513 0.000 -0.669) 0.843 1.354 ( -0.513 0.000 0.669) 0.843 1.394 ( -1.918 0.000 -3.951) 4.392 1.394 ( 1.918 0.000 3.951) 4.392 1.461 ( 0.109 0.000 -0.239) 0.263 1.461 ( -0.109 0.000 0.239) 0.263 1.488 ( -0.744 0.000 -0.505) 0.900 1.488 ( 0.744 0.000 0.505) 0.900 1.535 ( 3.123 0.000 -5.844) 6.626 1.535 ( -3.123 0.000 5.844) 6.626 1.571 ( -1.077 0.000 -1.548) 1.886 1.571 ( 1.077 0.000 1.548) 1.886 1.587 ( -0.939 0.000 -1.512) 1.780 1.587 ( 0.939 0.000 1.512) 1.780 1.640 ( 0.414 0.000 -1.061) 1.139 1.640 ( -0.414 0.000 1.061) 1.139 1.680 ( -4.261 0.000 -1.889) 4.660 1.680 ( 4.261 0.000 1.889) 4.660 1.700 ( -0.804 0.000 -0.821) 1.149 1.700 ( 0.804 0.000 0.821) 1.149 1.761 ( -0.746 0.000 -2.472) 2.582 1.761 ( 0.746 0.000 2.472) 2.582 1.790 ( 2.368 0.000 -1.779) 2.961 1.790 ( -2.368 0.000 1.779) 2.961 1.812 ( 2.047 0.000 -2.174) 2.986 1.812 ( -2.047 0.000 2.174) 2.986 1.873 ( 0.186 0.000 -1.695) 1.705 1.873 ( -0.186 0.000 1.695) 1.705 1.918 ( 1.081 0.000 -2.661) 2.872 1.918 ( -1.081 0.000 2.661) 2.872 1.923 ( -0.767 0.000 -0.791) 1.102 1.923 ( 0.767 0.000 0.791) 1.102 1.952 ( -0.365 0.000 -1.666) 1.705 1.952 ( 0.365 0.000 1.666) 1.705 1.976 ( -2.170 0.000 -1.340) 2.551 1.976 ( 2.170 0.000 1.340) 2.551 2.024 ( -3.558 0.000 0.959) 3.685 2.024 ( 3.558 0.000 -0.959) 3.685 2.090 ( 0.254 0.000 -0.481) 0.544 2.090 ( -0.254 0.000 0.481) 0.544 2.102 ( -3.027 0.000 -1.818) 3.531 2.102 ( 3.027 0.000 1.818) 3.531 2.135 ( 1.072 0.000 -2.749) 2.951 2.135 ( -1.072 0.000 2.749) 2.951 2.204 ( -4.578 0.000 1.254) 4.746 2.204 ( 4.578 0.000 -1.254) 4.746 2.251 ( -1.023 0.000 -1.295) 1.651 2.251 ( 1.023 0.000 1.295) 1.651 2.324 ( -0.751 0.000 -0.804) 1.100 2.324 ( 0.751 0.000 0.804) 1.100 2.374 ( -0.857 0.000 -0.434) 0.960 2.374 ( 0.857 0.000 0.434) 0.960 2.402 ( -3.142 0.000 -2.332) 3.913 2.402 ( 3.142 0.000 2.332) 3.913 2.471 ( -0.103 0.000 -0.359) 0.374 2.471 ( 0.103 0.000 0.359) 0.374 2.480 ( -2.084 0.000 -1.551) 2.598 2.480 ( 2.084 0.000 1.551) 2.598 2.548 ( -1.388 0.000 -0.956) 1.686 2.548 ( 1.388 0.000 0.956) 1.686 2.550 ( 0.429 0.000 -1.610) 1.667 2.550 ( -0.429 0.000 1.610) 1.667 2.588 ( -1.960 0.000 -1.126) 2.260 2.588 ( 1.960 0.000 1.126) 2.260 2.627 ( -1.910 0.000 -1.022) 2.166 2.627 ( 1.910 0.000 1.022) 2.166 2.692 ( 0.397 0.000 -1.937) 1.977 2.692 ( -0.397 0.000 1.937) 1.977 2.735 ( -0.398 0.000 -1.360) 1.417 2.735 ( 0.398 0.000 1.360) 1.417 2.803 ( 2.390 0.000 -3.031) 3.860 2.803 ( -2.390 0.000 3.031) 3.860 2.857 ( -0.734 0.000 -1.049) 1.280 2.857 ( 0.734 0.000 1.049) 1.280 2.897 ( -2.104 0.000 0.451) 2.152 2.897 ( 2.104 0.000 -0.451) 2.152 2.921 ( -0.557 0.000 -0.057) 0.560 2.921 ( 0.557 0.000 0.057) 0.560 2.963 ( -1.293 0.000 0.263) 1.319 2.963 ( 1.293 0.000 -0.263) 1.319 3.015 ( 0.455 0.000 -2.323) 2.367 3.015 ( -0.455 0.000 2.323) 2.367 3.107 ( 0.850 0.000 -0.958) 1.280 3.107 ( -0.850 0.000 0.958) 1.280 3.168 ( 0.349 0.000 -2.020) 2.050 3.168 ( -0.349 0.000 2.020) 2.050 3.223 ( -1.935 0.000 0.568) 2.017 3.223 ( 1.935 0.000 -0.568) 2.017 3.331 ( -3.540 0.000 0.342) 3.556 3.331 ( 3.540 0.000 -0.342) 3.556 3.361 ( -2.666 0.000 0.155) 2.670 3.361 ( 2.666 0.000 -0.155) 2.670 3.721 ( -0.660 0.000 -0.509) 0.834 3.721 ( 0.660 0.000 0.509) 0.834 3.952 ( -1.720 0.000 -0.729) 1.868 3.952 ( 1.720 0.000 0.729) 1.868 4.737 ( -0.464 0.000 -4.720) 4.743 4.737 ( 0.464 0.000 4.720) 4.743 4.842 ( 0.661 0.000 -3.616) 3.676 4.842 ( -0.661 0.000 3.616) 3.676 4.972 ( -0.083 0.000 -3.501) 3.502 4.972 ( 0.083 0.000 3.501) 3.502 5.099 ( 0.771 0.000 -2.297) 2.423 5.099 ( -0.771 0.000 2.297) 2.423 5.201 ( 9.069 0.000 -4.135) 9.968 5.201 ( -9.069 0.000 4.135) 9.968 5.495 ( -0.574 0.000 -1.742) 1.834 5.495 ( 0.574 0.000 1.742) 1.834 5.634 ( -0.540 0.000 -4.079) 4.114 5.634 ( 0.540 0.000 4.079) 4.114 5.705 ( -3.950 0.000 -1.919) 4.392 5.705 ( 3.950 0.000 1.919) 4.392 6.085 ( 3.153 0.000 -2.477) 4.009 6.085 ( -3.153 0.000 2.477) 4.009 6.236 ( -1.650 0.000 -0.483) 1.720 6.236 ( 1.650 0.000 0.483) 1.720 ======================= Grid point 52 (26/33) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 5.372 0.000 -8.596) 10.136 0.491 ( 5.250 0.000 -7.569) 9.212 0.590 ( 4.411 0.000 8.998) 10.021 0.593 ( 7.011 0.000 6.411) 9.501 0.683 ( 6.106 0.000 -6.067) 8.608 0.757 ( 4.423 0.000 5.803) 7.296 0.849 ( 2.646 0.000 1.320) 2.957 0.891 ( -4.518 0.000 1.538) 4.773 0.924 ( 1.836 0.000 0.836) 2.018 0.954 ( -2.003 0.000 -0.132) 2.007 0.980 ( -0.576 0.000 -2.961) 3.017 0.997 ( 2.209 0.000 -0.605) 2.290 1.033 ( 0.435 0.000 -2.567) 2.604 1.044 ( 1.065 0.000 2.294) 2.530 1.089 ( 1.358 0.000 -2.608) 2.940 1.096 ( 1.653 0.000 5.233) 5.488 1.126 ( -1.076 0.000 -3.137) 3.316 1.137 ( 1.081 0.000 0.872) 1.389 1.171 ( -1.462 0.000 -2.426) 2.832 1.172 ( 2.862 0.000 0.006) 2.862 1.197 ( -0.211 0.000 1.773) 1.785 1.207 ( -2.660 0.000 -1.113) 2.884 1.284 ( -0.309 0.000 -6.085) 6.093 1.284 ( -2.495 0.000 1.756) 3.051 1.289 ( -0.324 0.000 -0.465) 0.566 1.319 ( -1.435 0.000 0.156) 1.444 1.324 ( -0.348 0.000 -0.875) 0.942 1.333 ( 1.221 0.000 -0.964) 1.555 1.369 ( 1.452 0.000 -1.044) 1.788 1.370 ( -0.246 0.000 5.156) 5.162 1.373 ( 1.219 0.000 -2.769) 3.026 1.418 ( -1.756 0.000 0.058) 1.757 1.447 ( -0.657 0.000 0.335) 0.737 1.453 ( -0.167 0.000 1.149) 1.161 1.471 ( -1.464 0.000 0.827) 1.681 1.496 ( -0.547 0.000 -0.912) 1.063 1.500 ( -1.815 0.000 4.765) 5.099 1.529 ( -2.036 0.000 0.821) 2.195 1.546 ( -0.648 0.000 -0.485) 0.809 1.559 ( 0.027 0.000 -2.514) 2.514 1.585 ( -1.395 0.000 -2.362) 2.743 1.612 ( -2.454 0.000 -0.177) 2.461 1.614 ( -2.070 0.000 0.564) 2.145 1.641 ( 1.824 0.000 3.169) 3.657 1.668 ( 1.891 0.000 -0.139) 1.896 1.673 ( -5.669 0.000 0.770) 5.721 1.681 ( -0.138 0.000 -2.829) 2.832 1.701 ( -1.315 0.000 -4.041) 4.249 1.725 ( -1.923 0.000 1.094) 2.213 1.731 ( 1.227 0.000 0.754) 1.441 1.776 ( -3.044 0.000 -0.021) 3.044 1.794 ( 0.901 0.000 3.885) 3.988 1.820 ( -0.882 0.000 1.516) 1.754 1.842 ( -1.591 0.000 1.170) 1.975 1.842 ( 1.113 0.000 -0.966) 1.474 1.882 ( -4.100 0.000 -0.473) 4.127 1.892 ( 0.523 0.000 1.208) 1.316 1.917 ( 1.904 0.000 -1.287) 2.298 1.924 ( -0.405 0.000 2.200) 2.237 1.947 ( 0.498 0.000 0.600) 0.780 1.951 ( -0.506 0.000 -1.070) 1.183 1.971 ( 2.405 0.000 -1.191) 2.684 1.973 ( -0.315 0.000 -0.138) 0.344 2.013 ( 4.280 0.000 -0.013) 4.280 2.026 ( -1.025 0.000 -2.042) 2.285 2.056 ( 0.713 0.000 -2.760) 2.851 2.072 ( 2.734 0.000 0.511) 2.781 2.086 ( 0.189 0.000 -0.679) 0.705 2.091 ( 0.357 0.000 -0.308) 0.471 2.138 ( 0.521 0.000 0.008) 0.521 2.143 ( 0.421 0.000 0.878) 0.974 2.144 ( 1.187 0.000 2.906) 3.139 2.211 ( 3.439 0.000 0.933) 3.563 2.224 ( -1.261 0.000 0.409) 1.325 2.269 ( -0.832 0.000 1.678) 1.873 2.293 ( 0.334 0.000 -0.272) 0.430 2.300 ( -1.416 0.000 0.084) 1.419 2.315 ( 2.991 0.000 0.672) 3.065 2.341 ( -0.149 0.000 0.405) 0.431 2.370 ( -1.015 0.000 0.818) 1.304 2.395 ( -0.946 0.000 -1.197) 1.526 2.428 ( -1.225 0.000 0.075) 1.227 2.429 ( -0.949 0.000 -0.036) 0.950 2.462 ( -0.536 0.000 0.705) 0.886 2.483 ( 1.583 0.000 1.001) 1.873 2.505 ( -0.546 0.000 0.018) 0.546 2.523 ( -0.384 0.000 0.781) 0.870 2.549 ( -0.031 0.000 -0.609) 0.610 2.565 ( 0.705 0.000 1.358) 1.530 2.585 ( 1.078 0.000 -1.477) 1.829 2.586 ( 1.386 0.000 1.568) 2.093 2.610 ( 1.400 0.000 -0.608) 1.527 2.626 ( 1.464 0.000 -0.553) 1.565 2.659 ( -0.440 0.000 0.323) 0.546 2.690 ( 0.878 0.000 0.018) 0.878 2.704 ( 1.152 0.000 -1.716) 2.067 2.731 ( -1.855 0.000 1.514) 2.395 2.735 ( 0.314 0.000 0.925) 0.977 2.768 ( -1.014 0.000 1.748) 2.020 2.786 ( -4.526 0.000 -2.124) 5.000 2.821 ( 0.633 0.000 -0.406) 0.753 2.870 ( 0.696 0.000 0.569) 0.899 2.894 ( 0.242 0.000 0.909) 0.941 2.919 ( 0.402 0.000 -1.392) 1.449 2.932 ( -0.102 0.000 1.185) 1.190 2.941 ( 0.749 0.000 -0.675) 1.008 2.944 ( 0.327 0.000 -0.986) 1.039 2.966 ( -0.692 0.000 -0.485) 0.845 3.019 ( 1.010 0.000 -1.197) 1.566 3.024 ( 0.841 0.000 0.518) 0.987 3.099 ( -0.505 0.000 2.379) 2.432 3.113 ( -0.087 0.000 -0.094) 0.128 3.169 ( 0.711 0.000 -2.539) 2.637 3.173 ( 0.182 0.000 1.203) 1.217 3.191 ( -1.312 0.000 1.600) 2.069 3.249 ( 0.561 0.000 -0.548) 0.784 3.269 ( -2.176 0.000 0.162) 2.182 3.309 ( -2.345 0.000 1.032) 2.562 3.395 ( 2.291 0.000 0.085) 2.292 3.405 ( 1.461 0.000 -0.127) 1.467 3.715 ( 0.484 0.000 -0.617) 0.785 3.735 ( 0.355 0.000 0.641) 0.733 3.958 ( 2.221 0.000 -0.594) 2.299 4.022 ( 3.292 0.000 3.577) 4.861 4.596 ( -6.351 0.000 -10.661) 12.409 4.628 ( -10.068 0.000 -7.460) 12.531 4.742 ( -2.412 0.000 -6.793) 7.208 4.779 ( -2.487 0.000 -6.034) 6.527 4.984 ( -0.973 0.000 3.724) 3.849 5.036 ( 4.427 0.000 2.922) 5.304 5.144 ( 3.176 0.000 0.904) 3.302 5.152 ( 1.592 0.000 5.940) 6.149 5.196 ( 5.347 0.000 2.268) 5.808 5.336 ( 4.778 0.000 -6.745) 8.265 5.435 ( -6.373 0.000 2.772) 6.950 5.475 ( -0.104 0.000 -3.032) 3.034 5.645 ( 1.000 0.000 -3.017) 3.179 5.660 ( -1.176 0.000 11.855) 11.913 5.685 ( 3.566 0.000 4.159) 5.479 5.805 ( 3.353 0.000 4.710) 5.782 6.014 ( -3.142 0.000 -0.470) 3.177 6.096 ( -0.514 0.000 -3.434) 3.472 6.193 ( -1.896 0.000 -2.249) 2.942 6.237 ( -1.809 0.000 -2.262) 2.897 ======================= Grid point 53 (27/33) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 6.862 0.000 -4.601) 8.262 0.600 ( 5.869 0.000 -2.717) 6.468 0.637 ( -1.541 0.000 0.312) 1.572 0.742 ( -1.806 0.000 3.880) 4.280 0.790 ( -1.184 0.000 4.920) 5.061 0.800 ( 0.256 0.000 6.253) 6.258 0.827 ( 8.776 0.000 -1.859) 8.971 0.927 ( -2.133 0.000 -2.412) 3.220 0.934 ( 0.561 0.000 -0.631) 0.844 0.959 ( 3.579 0.000 3.497) 5.004 0.977 ( 2.105 0.000 0.617) 2.194 1.019 ( -0.581 0.000 -3.289) 3.340 1.058 ( -0.641 0.000 0.912) 1.115 1.066 ( -0.264 0.000 -3.863) 3.872 1.069 ( -3.966 0.000 -2.890) 4.907 1.071 ( -0.162 0.000 -1.348) 1.357 1.141 ( 0.217 0.000 2.734) 2.742 1.142 ( 3.603 0.000 -2.667) 4.483 1.168 ( 1.548 0.000 -4.176) 4.453 1.207 ( -0.284 0.000 1.706) 1.729 1.224 ( 1.416 0.000 1.901) 2.370 1.252 ( 5.206 0.000 0.127) 5.207 1.265 ( 0.511 0.000 0.660) 0.835 1.273 ( -0.454 0.000 -0.790) 0.911 1.288 ( -0.067 0.000 2.259) 2.260 1.300 ( 1.490 0.000 -0.743) 1.665 1.317 ( 0.984 0.000 1.225) 1.571 1.327 ( 1.588 0.000 -2.114) 2.644 1.345 ( -3.231 0.000 -1.678) 3.641 1.369 ( -1.827 0.000 0.249) 1.844 1.383 ( -0.441 0.000 2.673) 2.709 1.410 ( -1.925 0.000 -0.025) 1.925 1.416 ( 0.789 0.000 -1.588) 1.773 1.444 ( -1.791 0.000 2.313) 2.925 1.467 ( -0.232 0.000 2.029) 2.042 1.476 ( -1.129 0.000 -2.730) 2.954 1.495 ( -3.565 0.000 3.620) 5.081 1.499 ( -3.144 0.000 -0.948) 3.284 1.503 ( -0.482 0.000 1.141) 1.238 1.529 ( -0.578 0.000 -2.287) 2.359 1.553 ( 0.474 0.000 -0.766) 0.901 1.573 ( 0.941 0.000 -2.743) 2.900 1.581 ( -1.718 0.000 0.483) 1.785 1.592 ( -1.393 0.000 2.297) 2.686 1.625 ( -1.432 0.000 -2.420) 2.812 1.637 ( -3.726 0.000 -0.027) 3.726 1.677 ( 0.397 0.000 -2.415) 2.448 1.701 ( -1.175 0.000 4.250) 4.410 1.718 ( -1.761 0.000 2.290) 2.889 1.721 ( 2.186 0.000 -2.023) 2.979 1.762 ( 0.014 0.000 1.394) 1.394 1.786 ( 0.336 0.000 0.132) 0.361 1.793 ( -2.965 0.000 -0.095) 2.967 1.806 ( -2.345 0.000 -2.497) 3.425 1.853 ( 0.449 0.000 1.881) 1.934 1.858 ( 2.714 0.000 2.548) 3.723 1.876 ( -1.157 0.000 -0.421) 1.231 1.928 ( -1.650 0.000 -1.127) 1.999 1.934 ( 1.151 0.000 -0.361) 1.207 1.965 ( 1.556 0.000 -1.400) 2.093 1.969 ( 0.681 0.000 0.600) 0.908 1.981 ( -2.976 0.000 -4.157) 5.112 1.993 ( 0.844 0.000 2.826) 2.950 2.005 ( 0.116 0.000 -1.132) 1.138 2.038 ( 2.937 0.000 -0.205) 2.945 2.072 ( 0.764 0.000 -0.960) 1.227 2.089 ( -0.022 0.000 1.117) 1.117 2.099 ( 0.377 0.000 -1.854) 1.892 2.123 ( 1.395 0.000 2.397) 2.773 2.151 ( -0.049 0.000 -0.939) 0.940 2.163 ( 1.756 0.000 0.086) 1.758 2.184 ( -0.175 0.000 1.913) 1.921 2.225 ( 1.556 0.000 0.086) 1.559 2.246 ( -1.068 0.000 1.256) 1.649 2.264 ( 0.927 0.000 0.022) 0.927 2.283 ( -1.365 0.000 0.400) 1.422 2.313 ( 0.491 0.000 1.026) 1.137 2.336 ( -0.996 0.000 1.200) 1.559 2.349 ( 0.592 0.000 0.317) 0.672 2.349 ( 3.422 0.000 -1.194) 3.624 2.407 ( -1.054 0.000 -0.350) 1.111 2.410 ( -3.478 0.000 -1.215) 3.684 2.423 ( -0.517 0.000 1.430) 1.520 2.426 ( 1.073 0.000 -0.719) 1.292 2.485 ( 0.239 0.000 0.318) 0.397 2.495 ( -0.545 0.000 -0.166) 0.569 2.538 ( 1.301 0.000 0.282) 1.332 2.572 ( 1.512 0.000 1.199) 1.930 2.573 ( -0.733 0.000 0.335) 0.806 2.606 ( -0.105 0.000 -1.655) 1.658 2.616 ( 2.296 0.000 0.168) 2.302 2.620 ( -1.612 0.000 0.476) 1.681 2.626 ( 0.011 0.000 0.062) 0.063 2.663 ( 1.545 0.000 1.092) 1.893 2.686 ( -3.863 0.000 -1.602) 4.182 2.696 ( -0.990 0.000 -1.520) 1.814 2.709 ( -0.542 0.000 1.002) 1.139 2.709 ( -0.075 0.000 0.544) 0.549 2.753 ( 1.075 0.000 2.254) 2.497 2.770 ( 0.409 0.000 -1.438) 1.495 2.849 ( 1.783 0.000 1.446) 2.295 2.884 ( -0.176 0.000 -0.762) 0.782 2.904 ( 0.394 0.000 0.993) 1.068 2.905 ( -0.263 0.000 -0.164) 0.310 2.935 ( -0.250 0.000 -0.740) 0.781 2.939 ( -0.549 0.000 -0.516) 0.754 2.940 ( 0.447 0.000 -0.316) 0.547 2.950 ( -0.724 0.000 -0.517) 0.889 3.042 ( 1.009 0.000 0.191) 1.027 3.045 ( 0.854 0.000 -0.368) 0.930 3.102 ( -0.212 0.000 1.884) 1.896 3.108 ( -0.185 0.000 -0.558) 0.588 3.171 ( 0.665 0.000 -2.398) 2.488 3.174 ( -0.421 0.000 1.019) 1.103 3.197 ( 0.604 0.000 2.177) 2.259 3.223 ( -1.554 0.000 -0.075) 1.556 3.266 ( 0.748 0.000 -1.625) 1.789 3.278 ( -1.357 0.000 1.630) 2.122 3.418 ( 0.364 0.000 -0.344) 0.501 3.418 ( 0.161 0.000 0.107) 0.193 3.729 ( 0.919 0.000 -0.579) 1.086 3.739 ( -0.272 0.000 0.608) 0.666 4.008 ( 2.851 0.000 -1.700) 3.319 4.052 ( -2.109 0.000 3.010) 3.676 4.476 ( -1.375 0.000 -3.880) 4.116 4.481 ( -1.635 0.000 -3.763) 4.103 4.706 ( 0.385 0.000 -3.955) 3.974 4.720 ( -1.535 0.000 -1.828) 2.387 5.007 ( 2.742 0.000 -0.172) 2.747 5.069 ( -2.148 0.000 0.070) 2.149 5.199 ( 0.961 0.000 2.563) 2.737 5.214 ( 1.566 0.000 -0.273) 1.589 5.299 ( 3.063 0.000 6.401) 7.096 5.336 ( 0.897 0.000 2.332) 2.499 5.369 ( -1.020 0.000 -5.924) 6.012 5.424 ( -3.886 0.000 -3.251) 5.066 5.658 ( 2.333 0.000 -3.752) 4.418 5.686 ( -2.176 0.000 8.782) 9.047 5.818 ( 5.801 0.000 3.918) 7.000 5.864 ( 0.406 0.000 6.530) 6.542 5.997 ( 1.423 0.000 -2.239) 2.653 6.043 ( -2.927 0.000 -3.280) 4.396 6.147 ( -1.378 0.000 -1.554) 2.077 6.160 ( -2.987 0.000 -3.181) 4.363 ======================= Grid point 56 (28/33) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( -1.343 -1.780 -6.787) 7.144 0.416 ( 1.343 -1.780 6.787) 7.144 0.485 ( -1.012 1.383 -6.546) 6.767 0.485 ( 1.012 1.383 6.546) 6.767 0.672 ( -1.363 -1.070 -4.038) 4.394 0.672 ( 1.363 -1.070 4.038) 4.394 0.782 ( -0.697 -4.752 -4.081) 6.303 0.782 ( 0.697 -4.752 4.081) 6.303 0.871 ( -1.170 -8.432 -0.661) 8.538 0.871 ( 1.170 -8.432 0.661) 8.538 0.986 ( -0.865 -0.734 -1.008) 1.518 0.986 ( 0.865 -0.734 1.008) 1.518 1.047 ( -0.896 1.002 -1.081) 1.725 1.047 ( 0.896 1.002 1.081) 1.725 1.071 ( -1.894 0.198 0.397) 1.945 1.071 ( 1.894 0.198 -0.397) 1.945 1.123 ( 0.302 -0.266 -1.811) 1.855 1.123 ( -0.302 -0.266 1.811) 1.855 1.162 ( 0.494 -3.724 -0.705) 3.823 1.162 ( -0.494 -3.724 0.705) 3.823 1.190 ( 1.052 -0.013 -0.913) 1.393 1.190 ( -1.052 -0.013 0.913) 1.393 1.283 ( 0.579 1.294 -0.650) 1.560 1.283 ( -0.579 1.294 0.650) 1.560 1.320 ( -0.915 -0.847 -2.158) 2.492 1.320 ( 0.915 -0.847 2.158) 2.492 1.346 ( 0.757 1.093 -1.822) 2.256 1.346 ( -0.757 1.093 1.822) 2.256 1.377 ( 0.304 1.944 -1.256) 2.334 1.377 ( -0.304 1.944 1.256) 2.334 1.426 ( -1.090 0.580 -1.427) 1.886 1.426 ( 1.090 0.580 1.427) 1.886 1.472 ( 1.779 0.657 -1.790) 2.608 1.472 ( -1.779 0.657 1.790) 2.608 1.527 ( -1.346 1.889 -0.172) 2.326 1.527 ( 1.346 1.889 0.172) 2.326 1.563 ( 1.227 2.249 -2.111) 3.320 1.563 ( -1.227 2.249 2.111) 3.320 1.580 ( 1.048 1.991 -1.422) 2.661 1.580 ( -1.048 1.991 1.422) 2.661 1.608 ( 0.486 0.885 -1.683) 1.963 1.608 ( -0.486 0.885 1.683) 1.963 1.661 ( -2.178 -0.616 -0.118) 2.266 1.661 ( 2.178 -0.616 0.118) 2.266 1.676 ( -1.896 0.993 -0.336) 2.167 1.676 ( 1.896 0.993 0.336) 2.167 1.711 ( -2.588 2.579 -1.526) 3.960 1.711 ( 2.588 2.579 1.526) 3.960 1.740 ( 0.091 -1.639 -0.982) 1.913 1.740 ( -0.091 -1.639 0.982) 1.913 1.795 ( -0.277 -0.164 -2.490) 2.510 1.795 ( 0.277 -0.164 2.490) 2.510 1.829 ( -2.022 0.989 -1.091) 2.501 1.829 ( 2.022 0.989 1.091) 2.501 1.863 ( 0.139 -0.795 -2.125) 2.273 1.863 ( -0.139 -0.795 2.125) 2.273 1.884 ( -0.138 -1.750 -1.526) 2.326 1.884 ( 0.138 -1.750 1.526) 2.326 1.907 ( -0.527 -0.212 -1.369) 1.482 1.907 ( 0.527 -0.212 1.369) 1.482 1.948 ( -0.555 -0.089 -0.713) 0.908 1.948 ( 0.555 -0.089 0.713) 0.908 1.999 ( 0.717 0.437 -2.548) 2.683 1.999 ( -0.717 0.437 2.548) 2.683 2.017 ( -1.645 0.006 -1.410) 2.166 2.017 ( 1.645 0.006 1.410) 2.166 2.061 ( -0.210 -1.192 -1.487) 1.918 2.061 ( 0.210 -1.192 1.487) 1.918 2.114 ( -1.594 0.133 -1.363) 2.102 2.114 ( 1.594 0.133 1.363) 2.102 2.131 ( 0.336 -0.575 -0.552) 0.865 2.131 ( -0.336 -0.575 0.552) 0.865 2.175 ( 2.393 -1.579 -2.822) 4.022 2.175 ( -2.393 -1.579 2.822) 4.022 2.269 ( 0.173 -0.253 -0.658) 0.726 2.269 ( -0.173 -0.253 0.658) 0.726 2.300 ( -0.863 -2.465 -1.026) 2.806 2.300 ( 0.863 -2.465 1.026) 2.806 2.353 ( -1.712 0.397 -0.868) 1.960 2.353 ( 1.712 0.397 0.868) 1.960 2.403 ( -1.180 -0.088 -1.382) 1.820 2.403 ( 1.180 -0.088 1.382) 1.820 2.479 ( -2.101 0.974 -0.510) 2.371 2.479 ( 2.101 0.974 0.510) 2.371 2.492 ( -0.933 1.621 -1.138) 2.190 2.492 ( 0.933 1.621 1.138) 2.190 2.562 ( -0.885 0.438 -1.119) 1.492 2.562 ( 0.885 0.438 1.119) 1.492 2.571 ( 0.340 1.237 -2.742) 3.028 2.571 ( -0.340 1.237 2.742) 3.028 2.593 ( -0.700 -0.085 -1.017) 1.238 2.593 ( 0.700 -0.085 1.017) 1.238 2.651 ( -1.555 1.736 -1.455) 2.747 2.651 ( 1.555 1.736 1.455) 2.747 2.692 ( -0.022 0.859 -1.210) 1.485 2.692 ( 0.022 0.859 1.210) 1.485 2.733 ( -0.410 0.131 -2.653) 2.688 2.733 ( 0.410 0.131 2.653) 2.688 2.802 ( 1.482 -0.263 -2.432) 2.861 2.802 ( -1.482 -0.263 2.432) 2.861 2.858 ( -1.418 -0.317 -0.962) 1.742 2.858 ( 1.418 -0.317 0.962) 1.742 2.884 ( -1.665 -1.887 -0.604) 2.588 2.884 ( 1.665 -1.887 0.604) 2.588 2.909 ( -0.099 -0.255 -0.417) 0.499 2.909 ( 0.099 -0.255 0.417) 0.499 2.951 ( -0.491 -0.954 -1.317) 1.698 2.951 ( 0.491 -0.954 1.317) 1.698 3.051 ( 0.170 3.011 -1.395) 3.323 3.051 ( -0.170 3.011 1.395) 3.323 3.112 ( -0.618 0.072 -0.736) 0.964 3.112 ( 0.618 0.072 0.736) 0.964 3.163 ( 0.461 -0.307 -1.663) 1.753 3.163 ( -0.461 -0.307 1.663) 1.753 3.209 ( -0.669 -1.080 -0.455) 1.349 3.209 ( 0.669 -1.080 0.455) 1.349 3.337 ( -2.151 0.437 -0.413) 2.233 3.337 ( 2.151 0.437 0.413) 2.233 3.357 ( -2.084 -0.234 -0.178) 2.105 3.357 ( 2.084 -0.234 0.178) 2.105 3.753 ( -0.688 2.634 -0.451) 2.759 3.753 ( 0.688 2.634 0.451) 2.759 4.021 ( -1.473 5.183 -0.262) 5.395 4.021 ( 1.473 5.183 0.262) 5.395 4.723 ( -0.268 -1.372 -4.267) 4.491 4.723 ( 0.268 -1.372 4.267) 4.491 4.805 ( -0.066 -2.113 -0.641) 2.209 4.805 ( 0.066 -2.113 0.641) 2.209 5.007 ( -0.105 2.057 -1.084) 2.327 5.007 ( 0.105 2.057 1.084) 2.327 5.120 ( 0.943 2.094 -5.740) 6.183 5.120 ( -0.943 2.094 5.740) 6.183 5.210 ( 5.275 0.623 -5.573) 7.699 5.210 ( -5.275 0.623 5.573) 7.699 5.469 ( -1.495 -2.168 -0.762) 2.742 5.469 ( 1.495 -2.168 0.762) 2.742 5.632 ( -0.140 -0.075 -5.907) 5.909 5.632 ( 0.140 -0.075 5.907) 5.909 5.680 ( -2.996 -2.190 -4.440) 5.787 5.680 ( 2.996 -2.190 4.440) 5.787 6.060 ( 1.087 -1.902 -0.943) 2.385 6.060 ( -1.087 -1.902 0.943) 2.385 6.222 ( -0.174 -0.881 -0.664) 1.117 6.222 ( 0.174 -0.881 0.664) 1.117 ======================= Grid point 58 (29/33) ======================= q-point: ( 0.20 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.747 -5.789 3.297) 6.704 0.456 ( 6.070 3.565 -6.351) 9.481 0.549 ( 8.164 -1.531 -2.608) 8.706 0.611 ( 4.458 -0.843 3.563) 5.768 0.662 ( 2.010 -2.111 1.417) 3.241 0.741 ( 3.960 -3.331 1.717) 5.452 0.803 ( 3.929 -3.249 0.005) 5.098 0.809 ( -1.852 -6.127 0.001) 6.401 0.865 ( -0.216 -5.899 0.319) 5.912 0.887 ( 4.862 -4.398 1.910) 6.829 0.970 ( -0.632 0.069 -0.117) 0.647 1.011 ( 1.082 -1.334 -0.460) 1.778 1.033 ( -0.501 -0.160 1.788) 1.863 1.047 ( 0.809 0.731 -1.009) 1.485 1.062 ( -0.686 -1.607 0.784) 1.915 1.092 ( -1.380 -0.355 -1.426) 2.016 1.112 ( 1.032 -1.454 -0.207) 1.795 1.137 ( 0.771 -0.547 -1.158) 1.495 1.151 ( 0.523 -2.818 -0.474) 2.905 1.167 ( 1.029 -1.029 -1.787) 2.305 1.195 ( 0.183 2.021 1.349) 2.437 1.209 ( 0.628 -3.457 -0.704) 3.583 1.247 ( -2.057 0.135 -3.049) 3.680 1.261 ( -2.512 0.811 -1.135) 2.874 1.275 ( -0.776 1.658 1.601) 2.432 1.312 ( -0.896 0.073 0.986) 1.334 1.339 ( -1.168 0.845 -0.905) 1.702 1.345 ( -0.578 1.102 -0.993) 1.592 1.378 ( -0.505 -1.252 2.058) 2.462 1.383 ( 1.015 0.098 0.686) 1.229 1.419 ( -1.030 1.850 -1.624) 2.668 1.430 ( -1.843 1.445 -1.917) 3.027 1.447 ( -0.772 -0.534 2.336) 2.517 1.475 ( -1.675 3.535 -0.254) 3.920 1.487 ( -1.014 -0.955 0.523) 1.488 1.515 ( 0.072 0.440 -0.254) 0.513 1.526 ( -4.352 -0.517 -2.043) 4.836 1.542 ( -2.160 0.919 -2.462) 3.401 1.552 ( -1.617 3.414 1.436) 4.041 1.590 ( -1.120 3.560 -0.963) 3.855 1.598 ( -2.579 0.302 1.258) 2.885 1.619 ( 0.574 -1.780 1.271) 2.261 1.629 ( -0.429 2.305 1.044) 2.567 1.645 ( -0.564 0.283 -1.234) 1.386 1.659 ( 1.197 2.235 0.703) 2.631 1.688 ( -1.924 0.421 -1.378) 2.404 1.694 ( -2.250 0.217 1.867) 2.932 1.715 ( -0.013 0.709 -1.542) 1.697 1.744 ( 0.214 2.802 1.386) 3.134 1.760 ( 1.102 1.978 -0.319) 2.287 1.770 ( -1.196 -0.925 2.088) 2.578 1.780 ( -1.325 1.345 1.245) 2.262 1.814 ( -1.014 -0.512 0.232) 1.159 1.834 ( -0.337 -3.316 -0.099) 3.335 1.843 ( -0.901 1.410 -1.126) 2.017 1.868 ( 0.272 -2.273 -0.126) 2.293 1.888 ( -1.611 -0.454 0.130) 1.679 1.900 ( 1.917 1.233 0.329) 2.303 1.915 ( 0.849 -0.143 2.233) 2.393 1.943 ( 1.958 1.112 0.526) 2.313 1.956 ( 0.517 -1.091 0.491) 1.303 1.971 ( 0.755 -0.749 0.454) 1.156 1.989 ( 0.907 -0.395 -0.192) 1.008 2.012 ( -1.762 -1.882 -1.613) 3.041 2.036 ( 0.908 -2.116 0.168) 2.308 2.036 ( 2.097 2.097 0.014) 2.966 2.057 ( 2.126 0.516 0.414) 2.227 2.077 ( 0.140 0.112 -0.150) 0.234 2.092 ( 0.443 -0.029 -1.925) 1.976 2.107 ( -0.194 -0.877 1.250) 1.539 2.138 ( 0.373 -1.298 1.675) 2.152 2.141 ( 0.198 0.141 0.107) 0.266 2.187 ( 2.600 0.330 1.192) 2.880 2.215 ( 0.935 -3.088 0.008) 3.226 2.264 ( 1.650 -1.222 1.222) 2.390 2.271 ( -0.213 -0.854 0.302) 0.931 2.296 ( -0.686 0.799 -1.288) 1.663 2.310 ( 0.846 -1.815 -0.851) 2.176 2.348 ( 1.076 -0.698 1.465) 1.948 2.362 ( -3.193 -1.981 -1.128) 3.923 2.385 ( -0.415 0.823 0.426) 1.015 2.396 ( 1.264 -0.245 1.365) 1.876 2.456 ( -1.065 1.818 0.209) 2.118 2.475 ( 0.514 0.371 -0.578) 0.858 2.504 ( -1.040 2.581 0.805) 2.896 2.525 ( -0.245 0.153 -0.616) 0.680 2.532 ( -0.024 0.633 0.201) 0.664 2.553 ( -0.541 0.969 -1.151) 1.599 2.579 ( -0.241 2.060 0.251) 2.090 2.592 ( 1.302 0.112 -0.271) 1.335 2.599 ( 1.179 -0.139 1.792) 2.150 2.620 ( 0.641 0.063 0.011) 0.645 2.634 ( 1.685 0.978 -0.434) 1.996 2.654 ( -0.834 -1.117 -0.374) 1.443 2.694 ( 0.630 0.017 -0.749) 0.979 2.705 ( 0.377 2.501 -0.012) 2.530 2.732 ( -0.118 -0.548 0.311) 0.641 2.733 ( -1.447 0.306 1.080) 1.831 2.747 ( -2.090 -0.941 0.328) 2.315 2.790 ( -3.538 0.219 -1.280) 3.769 2.829 ( 0.594 -0.435 -0.411) 0.844 2.853 ( -0.777 -1.982 0.011) 2.128 2.894 ( 0.961 -0.005 1.027) 1.406 2.898 ( 0.462 -0.784 -0.794) 1.208 2.926 ( 1.285 -0.480 1.335) 1.914 2.934 ( 1.198 0.017 -0.524) 1.308 2.955 ( 0.911 0.336 -0.301) 1.017 2.978 ( 1.012 -0.920 0.523) 1.465 3.033 ( -0.331 1.751 -0.456) 1.839 3.046 ( -0.958 2.903 0.663) 3.128 3.096 ( -0.145 0.158 -0.143) 0.257 3.126 ( -0.113 -0.406 0.576) 0.713 3.165 ( 0.103 -0.413 0.543) 0.690 3.169 ( 0.512 -0.187 -1.003) 1.141 3.190 ( -0.165 0.250 1.235) 1.271 3.233 ( 0.706 -1.316 -0.742) 1.667 3.279 ( -2.154 0.801 0.340) 2.323 3.306 ( -2.134 -0.386 0.944) 2.365 3.402 ( 2.148 0.471 0.230) 2.211 3.408 ( 2.142 0.239 -0.302) 2.176 3.750 ( 0.563 3.110 -0.368) 3.182 3.774 ( 0.701 2.821 0.998) 3.074 4.019 ( 1.093 5.025 0.294) 5.151 4.074 ( 2.268 3.529 2.765) 5.024 4.594 ( -5.895 -0.140 -10.137) 11.727 4.612 ( -7.999 -1.078 -8.316) 11.589 4.738 ( -1.964 -0.187 -6.010) 6.325 4.767 ( -2.124 -1.230 -5.339) 5.876 4.999 ( -1.145 1.626 3.007) 3.605 5.067 ( 1.663 1.411 0.596) 2.261 5.112 ( 3.240 -0.913 4.780) 5.846 5.159 ( 1.141 0.403 6.176) 6.294 5.238 ( 4.470 2.899 0.755) 5.381 5.336 ( 5.294 -0.645 -6.249) 8.215 5.411 ( -4.731 -0.861 2.973) 5.653 5.481 ( -0.842 -0.521 -2.249) 2.457 5.619 ( 0.619 -2.367 4.425) 5.056 5.640 ( 0.335 -1.173 -3.740) 3.934 5.689 ( 2.793 0.885 9.605) 10.042 5.783 ( 3.884 -2.292 6.028) 7.528 6.009 ( -2.354 -0.200 -0.804) 2.496 6.065 ( -0.412 -2.685 -1.653) 3.180 6.185 ( -2.045 -0.320 -2.675) 3.382 6.217 ( -1.337 -1.531 -3.288) 3.866 ======================= Grid point 59 (30/33) ======================= q-point: ( 0.40 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 3.258 -7.577 -1.266) 8.345 0.559 ( -2.584 -6.596 -1.705) 7.286 0.601 ( 4.454 -1.689 -1.678) 5.050 0.673 ( 0.507 -5.120 2.254) 5.617 0.733 ( 2.417 -1.974 2.709) 4.132 0.796 ( -2.862 -2.184 -0.315) 3.614 0.835 ( 7.287 0.376 2.526) 7.722 0.878 ( 3.632 -2.688 2.405) 5.119 0.937 ( 1.003 -1.099 0.076) 1.490 0.952 ( 2.578 0.847 1.523) 3.112 0.983 ( 1.024 -1.052 0.404) 1.522 1.011 ( -1.992 -2.014 -1.398) 3.159 1.042 ( 0.554 -0.592 -0.677) 1.057 1.047 ( -0.992 -1.498 -0.561) 1.882 1.070 ( 1.929 -3.067 0.691) 3.689 1.084 ( -1.233 -0.136 -1.174) 1.707 1.097 ( 0.434 -0.709 -1.783) 1.967 1.132 ( 0.924 -2.519 -1.160) 2.923 1.149 ( 0.040 -2.160 -1.173) 2.458 1.169 ( -1.068 -0.589 -0.893) 1.511 1.183 ( -0.136 -1.151 -1.793) 2.135 1.213 ( -1.344 -1.788 0.752) 2.360 1.241 ( 3.415 -1.397 -0.579) 3.735 1.260 ( 3.182 1.508 0.788) 3.609 1.289 ( -1.587 -2.001 0.568) 2.616 1.310 ( -1.154 -0.122 -2.022) 2.331 1.332 ( 3.862 1.006 1.269) 4.187 1.338 ( -2.836 0.688 0.275) 2.931 1.344 ( 0.236 0.181 -0.372) 0.476 1.366 ( -0.669 -0.146 0.187) 0.709 1.383 ( -1.016 0.306 1.590) 1.911 1.408 ( -2.082 -0.923 -1.420) 2.684 1.432 ( -0.217 -0.679 1.352) 1.529 1.447 ( -1.050 -1.278 -1.712) 2.380 1.450 ( -1.202 -0.230 -0.889) 1.513 1.473 ( -1.022 1.131 1.574) 2.191 1.480 ( -1.254 -0.843 -0.004) 1.511 1.498 ( -3.119 1.930 -0.845) 3.764 1.509 ( -3.188 -0.159 -0.638) 3.255 1.522 ( -5.006 1.923 -0.895) 5.436 1.591 ( -0.468 1.832 0.416) 1.936 1.607 ( 2.195 4.178 2.760) 5.468 1.614 ( 0.244 1.100 -0.981) 1.494 1.650 ( 0.590 1.827 -0.652) 2.028 1.666 ( -0.510 1.034 -2.729) 2.962 1.672 ( -0.324 1.297 2.960) 3.248 1.679 ( -0.906 1.750 -0.094) 1.972 1.686 ( -0.112 1.453 1.779) 2.299 1.733 ( -1.508 3.077 -0.314) 3.441 1.748 ( -0.500 1.444 2.387) 2.835 1.760 ( -2.392 -1.804 -1.273) 3.255 1.780 ( -1.876 0.996 -1.071) 2.378 1.797 ( 0.239 0.794 -0.666) 1.064 1.822 ( 0.915 1.604 -0.794) 2.010 1.846 ( 1.765 -0.959 2.026) 2.853 1.858 ( 0.120 -0.429 0.777) 0.895 1.885 ( 0.027 -0.909 0.090) 0.914 1.927 ( -1.046 -0.813 -0.309) 1.361 1.933 ( 0.865 -1.070 0.268) 1.402 1.955 ( -0.833 0.569 0.688) 1.221 1.964 ( 0.145 0.650 -0.803) 1.043 1.982 ( 1.028 0.019 -1.720) 2.004 1.986 ( -1.163 0.669 0.442) 1.413 1.990 ( -0.005 -0.387 0.678) 0.780 2.040 ( 0.689 -1.448 0.940) 1.859 2.062 ( 0.269 -1.997 -1.190) 2.341 2.082 ( 0.366 -0.218 -0.946) 1.037 2.086 ( 0.277 -0.131 0.157) 0.344 2.109 ( 1.596 -0.062 -0.429) 1.654 2.131 ( -0.303 -1.538 -0.905) 1.810 2.156 ( 2.793 0.160 0.590) 2.859 2.177 ( 1.120 0.462 2.292) 2.593 2.224 ( 0.930 0.344 1.874) 2.120 2.249 ( 1.041 -0.694 1.062) 1.641 2.261 ( -0.252 -0.032 0.692) 0.737 2.289 ( -0.656 -0.328 -2.206) 2.325 2.324 ( 1.467 0.180 2.094) 2.563 2.327 ( 3.124 -1.247 -0.939) 3.493 2.336 ( 1.532 -2.601 -0.887) 3.146 2.357 ( -0.615 -0.305 0.152) 0.703 2.367 ( -1.772 0.602 0.661) 1.984 2.395 ( -3.007 -1.401 -0.616) 3.375 2.439 ( -0.021 1.126 -0.732) 1.343 2.454 ( -1.713 2.248 0.675) 2.906 2.495 ( 0.986 0.216 0.213) 1.032 2.508 ( -0.570 1.731 0.272) 1.843 2.533 ( 0.642 -1.094 -0.528) 1.374 2.557 ( -0.113 0.765 -0.433) 0.886 2.586 ( 0.581 -0.722 1.768) 1.996 2.600 ( 0.319 0.835 0.822) 1.214 2.618 ( -0.957 -0.314 -0.383) 1.078 2.629 ( -1.078 1.540 -0.221) 1.893 2.641 ( 0.955 -0.827 -0.683) 1.436 2.663 ( 0.501 -1.099 -0.353) 1.259 2.685 ( -0.689 -0.720 -0.438) 1.089 2.697 ( -1.704 -1.010 0.310) 2.005 2.705 ( 0.344 0.282 -0.326) 0.551 2.714 ( -0.932 2.608 -0.336) 2.790 2.737 ( 0.436 -1.060 0.972) 1.503 2.750 ( -0.329 -1.051 -0.781) 1.351 2.839 ( 0.277 -1.755 0.574) 1.867 2.844 ( -0.061 -2.044 -0.433) 2.090 2.910 ( 0.878 1.204 0.271) 1.514 2.919 ( 0.562 0.914 0.687) 1.274 2.948 ( 0.249 0.898 0.793) 1.224 2.953 ( 1.073 0.635 0.993) 1.593 2.957 ( -0.153 0.828 -1.544) 1.759 2.979 ( -0.749 0.320 -0.934) 1.239 3.036 ( 0.566 0.754 -0.698) 1.173 3.040 ( -0.216 1.107 1.206) 1.651 3.106 ( 0.930 0.094 -0.231) 0.963 3.120 ( -0.572 -0.522 0.466) 0.904 3.168 ( 0.079 -0.447 0.721) 0.852 3.173 ( 0.107 -0.195 -1.037) 1.061 3.204 ( 0.511 0.693 1.955) 2.137 3.224 ( -0.814 0.026 -1.058) 1.335 3.265 ( 0.527 0.201 -0.887) 1.051 3.278 ( -1.242 -0.078 1.346) 1.833 3.426 ( 0.577 0.659 -0.115) 0.883 3.430 ( 0.213 0.641 -0.146) 0.691 3.767 ( 1.151 3.438 -0.596) 3.674 3.781 ( -0.483 3.449 1.104) 3.654 4.049 ( 1.901 3.325 -1.027) 3.966 4.087 ( -2.126 2.318 2.014) 3.735 4.482 ( -1.392 0.518 -3.607) 3.900 4.486 ( -1.424 0.414 -4.091) 4.352 4.704 ( 0.449 -0.037 -3.498) 3.527 4.717 ( -1.089 -0.314 -2.026) 2.321 5.015 ( 2.094 0.862 0.340) 2.290 5.064 ( -1.826 -0.674 0.096) 1.949 5.192 ( 1.218 -0.968 1.575) 2.214 5.198 ( 0.691 -0.753 1.536) 1.845 5.315 ( 2.139 1.351 4.590) 5.241 5.350 ( -0.353 1.333 3.383) 3.653 5.361 ( 0.282 -0.597 -6.446) 6.480 5.419 ( -3.992 -0.709 -2.035) 4.537 5.651 ( 1.989 -0.623 -2.924) 3.591 5.661 ( 0.089 -1.849 4.698) 5.049 5.815 ( 4.574 0.363 7.273) 8.599 5.861 ( 0.881 -0.724 4.925) 5.055 5.993 ( 1.330 -0.095 -1.820) 2.256 6.034 ( -1.904 -0.950 -2.504) 3.286 6.126 ( -1.774 -1.337 -1.429) 2.641 6.149 ( -2.781 -1.261 -4.003) 5.035 ======================= Grid point 62 (31/33) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 0.000 0.000 0.000) 0.000 0.415 ( 0.000 0.000 0.000) 0.000 0.527 ( -0.000 0.000 -0.000) 0.000 0.527 ( 0.000 0.000 0.000) 0.000 0.583 ( 0.000 0.000 0.000) 0.000 0.583 ( 0.000 0.000 0.000) 0.000 0.716 ( -0.000 0.000 0.000) 0.000 0.716 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.780 ( -0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.062 ( -0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 -0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 -0.000) 0.000 1.104 ( -0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 -0.000) 0.000 1.109 ( -0.000 0.000 0.000) 0.000 1.211 ( -0.000 0.000 0.000) 0.000 1.211 ( -0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.301 ( -0.000 0.000 0.000) 0.000 1.334 ( -0.000 0.000 -0.000) 0.000 1.334 ( -0.000 0.000 0.000) 0.000 1.350 ( -0.000 -0.000 -0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.400 ( 0.000 -0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.414 ( -0.000 -0.000 -0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.557 ( -0.000 0.000 -0.000) 0.000 1.557 ( -0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 -0.000) 0.000 1.561 ( 0.000 -0.000 0.000) 0.000 1.601 ( -0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.645 ( -0.000 0.000 -0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 -0.000) 0.000 1.657 ( 0.000 -0.000 0.000) 0.000 1.672 ( 0.000 -0.000 -0.000) 0.000 1.672 ( -0.000 0.000 0.000) 0.000 1.726 ( -0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.742 ( -0.000 -0.000 -0.000) 0.000 1.742 ( -0.000 0.000 0.000) 0.000 1.817 ( -0.000 0.000 -0.000) 0.000 1.817 ( 0.000 0.000 -0.000) 0.000 1.817 ( 0.000 -0.000 0.000) 0.000 1.817 ( -0.000 -0.000 0.000) 0.000 1.846 ( -0.000 -0.000 -0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.868 ( -0.000 0.000 -0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 -0.000 -0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.931 ( -0.000 0.000 0.000) 0.000 1.931 ( -0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 1.999 ( -0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 -0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 -0.000) 0.000 2.112 ( -0.000 0.000 0.000) 0.000 2.144 ( -0.000 -0.000 0.000) 0.000 2.144 ( -0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 -0.000) 0.000 2.156 ( 0.000 0.000 -0.000) 0.000 2.230 ( -0.000 0.000 0.000) 0.000 2.230 ( -0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.380 ( -0.000 0.000 0.000) 0.000 2.380 ( -0.000 0.000 0.000) 0.000 2.402 ( 0.000 -0.000 0.000) 0.000 2.402 ( -0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 -0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.512 ( -0.000 0.000 0.000) 0.000 2.534 ( -0.000 0.000 -0.000) 0.000 2.534 ( -0.000 0.000 0.000) 0.000 2.594 ( 0.668 -0.816 -2.120) 2.368 2.594 ( 0.668 0.816 -2.120) 2.368 2.594 ( -0.668 -0.816 2.120) 2.368 2.594 ( -0.668 0.816 2.120) 2.368 2.670 ( -0.000 0.000 -0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.772 ( -0.000 -0.000 -0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.777 ( -0.000 0.000 -0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 -0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.855 ( -0.000 0.000 0.000) 0.000 2.855 ( -0.000 0.000 0.000) 0.000 2.912 ( -0.000 0.000 0.000) 0.000 2.912 ( -0.000 0.000 0.000) 0.000 2.938 ( -0.000 0.000 0.000) 0.000 2.938 ( -0.000 0.000 0.000) 0.000 3.095 ( 0.000 -0.000 -0.000) 0.000 3.095 ( -0.000 0.000 0.000) 0.000 3.105 ( -0.000 -0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.161 ( -0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.194 ( -0.000 0.000 0.000) 0.000 3.343 ( -0.000 -0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.354 ( -0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 3.787 ( -0.000 0.000 0.000) 0.000 4.083 ( -0.000 0.000 0.000) 0.000 4.083 ( -0.000 0.000 0.000) 0.000 4.702 ( -0.000 0.000 0.000) 0.000 4.702 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.785 ( -0.000 0.000 0.000) 0.000 5.027 ( 0.000 0.000 0.000) 0.000 5.027 ( -0.000 0.000 0.000) 0.000 5.153 ( -0.000 0.000 -0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.215 ( 0.000 0.000 0.000) 0.000 5.215 ( -0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 5.640 ( -0.000 -0.000 -0.000) 0.000 5.640 ( -0.000 -0.000 0.000) 0.000 5.642 ( 0.000 0.000 -0.000) 0.000 5.642 ( 0.000 0.000 0.000) 0.000 6.037 ( -0.000 0.000 0.000) 0.000 6.037 ( 0.000 0.000 0.000) 0.000 6.213 ( 0.000 0.000 0.000) 0.000 6.213 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 66 (32/33) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( -1.894 -6.709 1.747) 7.187 0.414 ( -1.894 6.709 1.747) 7.187 0.561 ( 3.560 -5.853 -1.258) 6.965 0.561 ( 3.560 5.853 -1.258) 6.965 0.653 ( 4.835 -3.107 -1.660) 5.982 0.653 ( 4.835 3.107 -1.660) 5.982 0.767 ( 3.990 -0.543 3.328) 5.224 0.767 ( 3.990 0.543 3.328) 5.224 0.797 ( 4.102 -2.637 0.376) 4.891 0.797 ( 4.102 2.637 0.376) 4.891 0.984 ( -0.168 -1.243 1.414) 1.890 0.984 ( -0.168 1.243 1.414) 1.890 1.032 ( -2.216 -0.538 0.366) 2.310 1.032 ( -2.216 0.538 0.366) 2.310 1.069 ( -0.361 -1.752 -1.163) 2.134 1.069 ( -0.361 1.752 -1.163) 2.134 1.105 ( 0.224 -1.228 0.206) 1.265 1.105 ( 0.224 1.228 0.206) 1.265 1.144 ( 1.974 -0.833 -1.172) 2.442 1.144 ( 1.974 0.833 -1.172) 2.442 1.203 ( -0.070 -1.329 -0.746) 1.525 1.203 ( -0.070 1.329 -0.746) 1.525 1.262 ( -2.488 -1.199 -2.712) 3.870 1.262 ( -2.488 1.199 -2.712) 3.870 1.330 ( -0.776 -1.687 0.524) 1.930 1.330 ( -0.776 1.687 0.524) 1.930 1.342 ( -1.811 -2.114 1.645) 3.234 1.342 ( -1.811 2.114 1.645) 3.234 1.368 ( 0.038 -0.829 -0.436) 0.938 1.368 ( 0.038 0.829 -0.436) 0.938 1.420 ( -1.252 -0.853 -0.166) 1.524 1.420 ( -1.252 0.853 -0.166) 1.524 1.460 ( -1.703 -0.557 -1.938) 2.639 1.460 ( -1.703 0.557 -1.938) 2.639 1.512 ( -2.480 -0.235 -2.074) 3.242 1.512 ( -2.480 0.235 -2.074) 3.242 1.574 ( -1.572 -3.115 0.079) 3.490 1.574 ( -1.572 3.115 0.079) 3.490 1.588 ( -0.800 -1.408 0.532) 1.705 1.588 ( -0.800 1.408 0.532) 1.705 1.612 ( -0.643 -1.282 1.303) 1.938 1.612 ( -0.643 1.282 1.303) 1.938 1.650 ( -1.433 -0.344 -0.176) 1.484 1.650 ( -1.433 0.344 -0.176) 1.484 1.682 ( -0.158 -1.910 1.754) 2.598 1.682 ( -0.158 1.910 1.754) 2.598 1.722 ( 0.376 -1.316 -1.564) 2.078 1.722 ( 0.376 1.316 -1.564) 2.078 1.732 ( -0.962 -1.992 1.495) 2.670 1.732 ( -0.962 1.992 1.495) 2.670 1.812 ( -0.808 -1.150 1.713) 2.216 1.812 ( -0.808 1.150 1.713) 2.216 1.832 ( 1.266 -1.446 -0.170) 1.929 1.832 ( 1.266 1.446 -0.170) 1.929 1.848 ( -0.206 -1.583 -0.808) 1.790 1.848 ( -0.206 1.583 -0.808) 1.790 1.888 ( -0.265 -0.976 -0.324) 1.062 1.888 ( -0.265 0.976 -0.324) 1.062 1.925 ( 0.352 -1.346 1.465) 2.020 1.925 ( 0.352 1.346 1.465) 2.020 1.933 ( 1.474 -1.139 1.122) 2.175 1.933 ( 1.474 1.139 1.122) 2.175 2.001 ( -0.141 -1.054 -0.271) 1.097 2.001 ( -0.141 1.054 -0.271) 1.097 2.037 ( 0.244 -2.502 -0.005) 2.513 2.037 ( 0.244 2.502 -0.005) 2.513 2.059 ( 0.275 -1.245 0.996) 1.618 2.059 ( 0.275 1.245 0.996) 1.618 2.115 ( 0.967 -1.208 0.905) 1.792 2.115 ( 0.967 1.208 0.905) 1.792 2.141 ( 1.075 -1.411 -0.240) 1.790 2.141 ( 1.075 1.411 -0.240) 1.790 2.199 ( 2.261 -3.781 0.844) 4.486 2.199 ( 2.261 3.781 0.844) 4.486 2.240 ( 1.888 -1.761 -1.227) 2.858 2.240 ( 1.888 1.761 -1.227) 2.858 2.280 ( -0.131 -1.435 0.692) 1.599 2.280 ( -0.131 1.435 0.692) 1.599 2.340 ( -2.081 -1.716 -0.697) 2.786 2.340 ( -2.081 1.716 -0.697) 2.786 2.403 ( -0.129 -0.125 0.326) 0.372 2.403 ( -0.129 0.125 0.326) 0.372 2.486 ( -0.862 -1.360 -0.194) 1.622 2.486 ( -0.862 1.360 -0.194) 1.622 2.517 ( 0.211 -0.902 -1.384) 1.665 2.517 ( 0.211 0.902 -1.384) 1.665 2.562 ( 1.017 -1.557 0.376) 1.897 2.562 ( 1.017 1.557 0.376) 1.897 2.590 ( -0.462 -0.597 0.494) 0.902 2.590 ( -0.462 0.597 0.493) 0.902 2.607 ( 1.132 -0.951 -0.393) 1.530 2.607 ( 1.132 0.951 -0.393) 1.530 2.650 ( -1.022 -1.244 0.540) 1.698 2.650 ( -1.022 1.244 0.540) 1.698 2.701 ( -1.170 -1.184 -0.910) 1.897 2.701 ( -1.170 1.184 -0.910) 1.897 2.739 ( -1.749 -0.418 0.523) 1.873 2.739 ( -1.749 0.418 0.523) 1.873 2.779 ( -0.864 -2.846 0.622) 3.038 2.779 ( -0.864 2.846 0.622) 3.038 2.816 ( -0.616 -1.953 -0.627) 2.141 2.816 ( -0.616 1.953 -0.627) 2.141 2.890 ( 1.894 -0.793 0.173) 2.060 2.890 ( 1.894 0.793 0.173) 2.060 2.932 ( 1.345 -0.684 0.752) 1.686 2.932 ( 1.345 0.684 0.752) 1.686 2.957 ( 1.181 -0.398 0.296) 1.281 2.957 ( 1.181 0.398 0.296) 1.281 3.075 ( -0.980 -1.353 -0.122) 1.675 3.075 ( -0.980 1.353 -0.122) 1.675 3.103 ( -0.450 -1.121 0.262) 1.236 3.103 ( -0.450 1.121 0.262) 1.236 3.163 ( 0.188 -0.366 0.040) 0.413 3.163 ( 0.188 0.366 0.040) 0.413 3.206 ( 0.868 -1.253 -0.161) 1.533 3.206 ( 0.868 1.253 -0.161) 1.533 3.295 ( -2.031 -0.701 0.739) 2.272 3.295 ( -2.031 0.701 0.739) 2.272 3.409 ( 2.327 -0.190 -0.158) 2.340 3.409 ( 2.327 0.190 -0.158) 2.340 3.799 ( 0.997 -0.894 0.450) 1.413 3.799 ( 0.997 0.894 0.450) 1.413 4.098 ( 0.679 -1.796 1.442) 2.401 4.098 ( 0.679 1.796 1.442) 2.401 4.596 ( -5.649 -0.500 -9.323) 10.913 4.596 ( -5.649 0.500 -9.323) 10.913 4.743 ( -1.753 -0.851 -4.907) 5.279 4.743 ( -1.753 0.851 -4.907) 5.279 5.040 ( -0.676 -2.350 1.098) 2.680 5.040 ( -0.676 2.350 1.098) 2.680 5.147 ( 1.424 -1.990 6.341) 6.797 5.147 ( 1.424 1.990 6.341) 6.797 5.296 ( 3.957 -2.841 -1.396) 5.067 5.296 ( 3.957 2.841 -1.396) 5.067 5.436 ( -1.433 -2.886 0.175) 3.228 5.436 ( -1.433 2.886 0.175) 3.228 5.613 ( 0.746 -1.322 -2.530) 2.951 5.613 ( 0.746 1.322 -2.530) 2.951 5.726 ( 3.682 -2.824 9.262) 10.359 5.726 ( 3.682 2.824 9.262) 10.359 6.019 ( -1.153 -1.466 -0.734) 2.004 6.019 ( -1.153 1.466 -0.734) 2.004 6.191 ( -1.646 -0.886 -3.448) 3.922 6.191 ( -1.646 0.886 -3.448) 3.922 ======================= Grid point 68 (33/33) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( -2.823 -3.766 0.427) 4.726 0.355 ( -2.823 3.766 0.427) 4.726 0.632 ( 3.228 -1.837 -1.006) 3.848 0.632 ( 3.228 1.837 -1.006) 3.848 0.711 ( 0.581 -2.101 0.245) 2.193 0.711 ( 0.581 2.101 0.245) 2.193 0.855 ( 5.122 -1.290 1.846) 5.595 0.855 ( 5.122 1.290 1.846) 5.595 0.935 ( 2.542 -1.984 2.215) 3.912 0.935 ( 2.542 1.984 2.215) 3.912 0.979 ( -0.610 -1.493 0.138) 1.619 0.979 ( -0.610 1.493 0.138) 1.619 1.014 ( 1.324 -0.906 1.217) 2.014 1.014 ( 1.324 0.906 1.217) 2.014 1.056 ( -0.957 -1.622 -2.226) 2.916 1.056 ( -0.957 1.622 -2.226) 2.916 1.102 ( 1.004 -1.445 -0.807) 1.936 1.102 ( 1.004 1.445 -0.807) 1.936 1.146 ( -1.489 -1.745 -0.247) 2.307 1.146 ( -1.489 1.745 -0.247) 2.307 1.203 ( 0.123 -1.236 -0.991) 1.589 1.203 ( 0.123 1.236 -0.991) 1.589 1.228 ( -0.058 -2.323 -0.620) 2.405 1.228 ( -0.058 2.323 -0.620) 2.405 1.298 ( -0.405 -1.384 -0.064) 1.443 1.298 ( -0.405 1.384 -0.064) 1.443 1.343 ( -0.410 -0.866 -0.095) 0.963 1.343 ( -0.410 0.866 -0.095) 0.963 1.362 ( -1.910 -1.290 -0.062) 2.305 1.362 ( -1.910 1.290 -0.062) 2.305 1.385 ( 0.500 -1.321 -0.927) 1.689 1.385 ( 0.500 1.321 -0.927) 1.689 1.424 ( -1.064 -0.595 -2.285) 2.590 1.424 ( -1.064 0.595 -2.285) 2.590 1.455 ( -0.610 -1.449 1.574) 2.224 1.455 ( -0.610 1.449 1.574) 2.224 1.519 ( -3.172 -0.540 -0.621) 3.277 1.519 ( -3.172 0.540 -0.621) 3.277 1.553 ( -3.153 -1.549 0.405) 3.536 1.553 ( -3.153 1.549 0.405) 3.536 1.613 ( -0.445 -0.222 1.417) 1.501 1.613 ( -0.445 0.222 1.417) 1.501 1.650 ( -0.001 -1.131 -0.994) 1.506 1.650 ( -0.001 1.131 -0.994) 1.506 1.669 ( 1.855 -1.604 -0.379) 2.482 1.669 ( 1.855 1.604 -0.379) 2.482 1.715 ( -1.044 -1.122 2.730) 3.131 1.715 ( -1.044 1.122 2.730) 3.131 1.733 ( -0.451 -1.787 -0.635) 1.949 1.733 ( -0.451 1.787 -0.635) 1.949 1.797 ( -1.684 -0.636 -0.273) 1.820 1.797 ( -1.684 0.636 -0.273) 1.820 1.840 ( 1.032 -2.578 0.390) 2.804 1.840 ( 1.032 2.578 0.390) 2.804 1.848 ( 0.616 -1.817 -0.752) 2.061 1.848 ( 0.616 1.817 -0.752) 2.061 1.870 ( -1.237 -2.547 0.812) 2.945 1.870 ( -1.237 2.547 0.812) 2.945 1.933 ( 0.197 -0.937 0.242) 0.987 1.933 ( 0.197 0.937 0.242) 0.987 1.986 ( 1.523 -0.946 3.077) 3.561 1.986 ( 1.523 0.946 3.077) 3.561 1.995 ( 0.532 -2.057 -2.518) 3.295 1.995 ( 0.532 2.057 -2.518) 3.295 2.034 ( -1.339 -0.934 -0.776) 1.808 2.034 ( -1.339 0.934 -0.776) 1.808 2.067 ( 0.728 -0.587 0.296) 0.981 2.067 ( 0.728 0.587 0.296) 0.981 2.139 ( 0.951 -0.249 0.105) 0.988 2.139 ( 0.951 0.249 0.105) 0.988 2.184 ( 1.801 -2.152 1.281) 3.085 2.184 ( 1.801 2.152 1.281) 3.085 2.220 ( -0.698 -2.812 0.444) 2.931 2.220 ( -0.698 2.812 0.444) 2.931 2.259 ( 0.809 -0.890 -0.917) 1.512 2.259 ( 0.809 0.890 -0.917) 1.512 2.313 ( 2.207 -1.324 -0.315) 2.593 2.313 ( 2.207 1.324 -0.315) 2.593 2.334 ( 2.014 -0.982 1.277) 2.579 2.334 ( 2.014 0.982 1.277) 2.579 2.380 ( -2.065 -0.525 -0.277) 2.149 2.380 ( -2.065 0.525 -0.277) 2.149 2.468 ( -2.550 -1.048 -1.222) 3.015 2.468 ( -2.550 1.048 -1.222) 3.015 2.509 ( 1.126 -1.019 0.733) 1.686 2.509 ( 1.126 1.019 0.733) 1.686 2.556 ( -1.185 -2.067 -0.488) 2.432 2.556 ( -1.185 2.067 -0.488) 2.432 2.586 ( -0.009 -1.331 1.438) 1.959 2.586 ( -0.009 1.331 1.438) 1.959 2.625 ( -0.208 -0.899 -1.171) 1.491 2.625 ( -0.208 0.899 -1.171) 1.491 2.647 ( 0.866 -1.902 1.033) 2.332 2.647 ( 0.866 1.902 1.033) 2.332 2.680 ( 0.436 -1.023 -1.611) 1.958 2.680 ( 0.436 1.023 -1.611) 1.958 2.703 ( -2.039 -1.691 0.128) 2.652 2.703 ( -2.039 1.691 0.128) 2.652 2.755 ( -0.940 -0.562 -0.212) 1.115 2.755 ( -0.940 0.562 -0.212) 1.115 2.820 ( 0.401 -0.462 0.337) 0.699 2.820 ( 0.401 0.462 0.337) 0.699 2.928 ( 1.575 -0.610 0.942) 1.934 2.928 ( 1.575 0.610 0.942) 1.934 2.953 ( 0.077 -0.999 0.708) 1.226 2.953 ( 0.077 0.999 0.708) 1.226 2.968 ( 0.194 -0.402 -0.883) 0.990 2.968 ( 0.194 0.402 -0.883) 0.990 3.067 ( 0.023 -0.781 -0.056) 0.783 3.067 ( 0.023 0.781 -0.056) 0.783 3.098 ( -0.123 -0.480 0.260) 0.560 3.098 ( -0.123 0.480 0.260) 0.560 3.165 ( 0.019 -0.283 0.063) 0.290 3.165 ( 0.019 0.283 0.063) 0.290 3.218 ( 0.372 -0.602 -0.109) 0.716 3.218 ( 0.372 0.602 -0.109) 0.716 3.273 ( -0.512 -0.423 0.466) 0.811 3.273 ( -0.512 0.423 0.466) 0.811 3.435 ( 0.509 -0.168 -0.220) 0.579 3.435 ( 0.509 0.168 -0.220) 0.579 3.820 ( 0.631 -0.623 0.407) 0.975 3.820 ( 0.631 0.623 0.407) 0.975 4.101 ( -0.643 -1.232 0.372) 1.439 4.101 ( -0.643 1.232 0.372) 1.439 4.490 ( -1.383 -0.177 -3.901) 4.143 4.490 ( -1.383 0.177 -3.901) 4.143 4.708 ( -0.051 -0.449 -2.615) 2.653 4.708 ( -0.051 0.449 -2.615) 2.653 5.040 ( 0.221 -1.526 0.681) 1.685 5.040 ( 0.221 1.526 0.681) 1.685 5.185 ( 0.238 -0.428 1.380) 1.464 5.185 ( 0.238 0.428 1.380) 1.464 5.342 ( 0.880 -1.172 1.052) 1.804 5.342 ( 0.880 1.172 1.052) 1.804 5.389 ( -2.050 -2.125 -0.656) 3.025 5.389 ( -2.050 2.125 -0.656) 3.025 5.641 ( 1.809 -0.043 -0.530) 1.885 5.641 ( 1.809 0.043 -0.530) 1.885 5.836 ( 2.479 -1.488 6.510) 7.123 5.836 ( 2.479 1.488 6.510) 7.123 6.006 ( 0.501 -1.451 -1.023) 1.845 6.006 ( 0.501 1.451 -1.023) 1.845 6.122 ( -2.810 -0.985 -3.598) 4.670 6.122 ( -2.810 0.985 -3.598) 4.670 =================== 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 3/11520 10.0 4.104 3.542 3.170 0.000 0.283 0.000 3/11520 20.0 1.174 0.987 0.842 0.000 0.098 0.000 3/11520 30.0 0.647 0.543 0.469 0.000 0.057 0.000 3/11520 40.0 0.452 0.378 0.338 0.000 0.042 0.000 3/11520 50.0 0.353 0.294 0.276 0.000 0.036 0.000 3/11520 60.0 0.294 0.242 0.240 0.000 0.033 0.000 3/11520 70.0 0.253 0.206 0.216 0.000 0.031 0.000 3/11520 80.0 0.224 0.181 0.197 0.000 0.029 0.000 3/11520 90.0 0.201 0.161 0.182 0.000 0.027 0.000 3/11520 100.0 0.183 0.145 0.169 0.000 0.026 0.000 3/11520 110.0 0.167 0.132 0.157 0.000 0.024 0.000 3/11520 120.0 0.155 0.121 0.147 0.000 0.023 0.000 3/11520 130.0 0.144 0.112 0.139 0.000 0.022 0.000 3/11520 140.0 0.134 0.104 0.131 0.000 0.021 0.000 3/11520 150.0 0.126 0.098 0.124 0.000 0.020 0.000 3/11520 160.0 0.118 0.092 0.117 0.000 0.019 0.000 3/11520 170.0 0.112 0.086 0.111 0.000 0.018 0.000 3/11520 180.0 0.106 0.082 0.106 0.000 0.017 0.000 3/11520 190.0 0.101 0.078 0.101 0.000 0.016 0.000 3/11520 200.0 0.096 0.074 0.097 0.000 0.016 0.000 3/11520 210.0 0.091 0.070 0.093 0.000 0.015 0.000 3/11520 220.0 0.087 0.067 0.089 0.000 0.015 0.000 3/11520 230.0 0.084 0.064 0.085 0.000 0.014 0.000 3/11520 240.0 0.080 0.062 0.082 0.000 0.013 0.000 3/11520 250.0 0.077 0.059 0.079 0.000 0.013 0.000 3/11520 260.0 0.074 0.057 0.076 0.000 0.013 0.000 3/11520 270.0 0.072 0.055 0.074 0.000 0.012 0.000 3/11520 280.0 0.069 0.053 0.071 0.000 0.012 0.000 3/11520 290.0 0.067 0.051 0.069 0.000 0.011 0.000 3/11520 300.0 0.065 0.049 0.067 0.000 0.011 0.000 3/11520 310.0 0.063 0.048 0.065 0.000 0.011 0.000 3/11520 320.0 0.061 0.046 0.063 0.000 0.010 0.000 3/11520 330.0 0.059 0.045 0.061 0.000 0.010 0.000 3/11520 340.0 0.057 0.044 0.059 0.000 0.010 0.000 3/11520 350.0 0.056 0.042 0.058 0.000 0.010 0.000 3/11520 360.0 0.054 0.041 0.056 0.000 0.009 0.000 3/11520 370.0 0.053 0.040 0.055 0.000 0.009 0.000 3/11520 380.0 0.051 0.039 0.054 0.000 0.009 0.000 3/11520 390.0 0.050 0.038 0.052 0.000 0.009 0.000 3/11520 400.0 0.049 0.037 0.051 0.000 0.008 0.000 3/11520 410.0 0.048 0.036 0.050 0.000 0.008 0.000 3/11520 420.0 0.047 0.035 0.049 0.000 0.008 0.000 3/11520 430.0 0.046 0.035 0.048 0.000 0.008 0.000 3/11520 440.0 0.045 0.034 0.046 0.000 0.008 0.000 3/11520 450.0 0.044 0.033 0.045 0.000 0.008 0.000 3/11520 460.0 0.043 0.032 0.045 0.000 0.007 0.000 3/11520 470.0 0.042 0.032 0.044 0.000 0.007 0.000 3/11520 480.0 0.041 0.031 0.043 0.000 0.007 0.000 3/11520 490.0 0.040 0.030 0.042 0.000 0.007 0.000 3/11520 500.0 0.039 0.030 0.041 0.000 0.007 0.000 3/11520 510.0 0.039 0.029 0.040 0.000 0.007 0.000 3/11520 520.0 0.038 0.029 0.040 0.000 0.007 0.000 3/11520 530.0 0.037 0.028 0.039 0.000 0.006 0.000 3/11520 540.0 0.036 0.028 0.038 0.000 0.006 0.000 3/11520 550.0 0.036 0.027 0.037 0.000 0.006 0.000 3/11520 560.0 0.035 0.027 0.037 0.000 0.006 0.000 3/11520 570.0 0.035 0.026 0.036 0.000 0.006 0.000 3/11520 580.0 0.034 0.026 0.036 0.000 0.006 0.000 3/11520 590.0 0.033 0.025 0.035 0.000 0.006 0.000 3/11520 600.0 0.033 0.025 0.034 0.000 0.006 0.000 3/11520 610.0 0.032 0.024 0.034 0.000 0.006 0.000 3/11520 620.0 0.032 0.024 0.033 0.000 0.006 0.000 3/11520 630.0 0.031 0.024 0.033 0.000 0.005 0.000 3/11520 640.0 0.031 0.023 0.032 0.000 0.005 0.000 3/11520 650.0 0.030 0.023 0.032 0.000 0.005 0.000 3/11520 660.0 0.030 0.023 0.031 0.000 0.005 0.000 3/11520 670.0 0.029 0.022 0.031 0.000 0.005 0.000 3/11520 680.0 0.029 0.022 0.030 0.000 0.005 0.000 3/11520 690.0 0.029 0.022 0.030 0.000 0.005 0.000 3/11520 700.0 0.028 0.021 0.030 0.000 0.005 0.000 3/11520 710.0 0.028 0.021 0.029 0.000 0.005 0.000 3/11520 720.0 0.027 0.021 0.029 0.000 0.005 0.000 3/11520 730.0 0.027 0.020 0.028 0.000 0.005 0.000 3/11520 740.0 0.027 0.020 0.028 0.000 0.005 0.000 3/11520 750.0 0.026 0.020 0.028 0.000 0.005 0.000 3/11520 760.0 0.026 0.020 0.027 0.000 0.005 0.000 3/11520 770.0 0.026 0.019 0.027 0.000 0.004 0.000 3/11520 780.0 0.025 0.019 0.027 0.000 0.004 0.000 3/11520 790.0 0.025 0.019 0.026 0.000 0.004 0.000 3/11520 800.0 0.025 0.019 0.026 0.000 0.004 0.000 3/11520 810.0 0.024 0.018 0.026 0.000 0.004 0.000 3/11520 820.0 0.024 0.018 0.025 0.000 0.004 0.000 3/11520 830.0 0.024 0.018 0.025 0.000 0.004 0.000 3/11520 840.0 0.023 0.018 0.025 0.000 0.004 0.000 3/11520 850.0 0.023 0.018 0.024 0.000 0.004 0.000 3/11520 860.0 0.023 0.017 0.024 0.000 0.004 0.000 3/11520 870.0 0.023 0.017 0.024 0.000 0.004 0.000 3/11520 880.0 0.022 0.017 0.024 0.000 0.004 0.000 3/11520 890.0 0.022 0.017 0.023 0.000 0.004 0.000 3/11520 900.0 0.022 0.017 0.023 0.000 0.004 0.000 3/11520 910.0 0.022 0.016 0.023 0.000 0.004 0.000 3/11520 920.0 0.021 0.016 0.023 0.000 0.004 0.000 3/11520 930.0 0.021 0.016 0.022 0.000 0.004 0.000 3/11520 940.0 0.021 0.016 0.022 0.000 0.004 0.000 3/11520 950.0 0.021 0.016 0.022 0.000 0.004 0.000 3/11520 960.0 0.021 0.016 0.022 0.000 0.004 0.000 3/11520 970.0 0.020 0.015 0.021 0.000 0.004 0.000 3/11520 980.0 0.020 0.015 0.021 0.000 0.004 0.000 3/11520 990.0 0.020 0.015 0.021 0.000 0.004 0.000 3/11520 1000.0 0.020 0.015 0.021 0.000 0.003 0.000 3/11520 Thermal conductivity related properties were written into "kappa-m544.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:31:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|