----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 11:28:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.616408900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.505441939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.137619999999995 Atomic positions (fractional): *1 Sr 0.54455958218057 0.75000000000000 0.69983961306785 87.620 2 Sr 0.04455958218057 0.75000000000000 0.80016038693215 87.620 *3 Sr 0.86956398539865 0.75000000000000 0.57468567748925 87.620 4 Sr 0.45544041781943 0.25000000000000 0.30016038693214 87.620 5 Sr 0.36956398539865 0.75000000000000 0.92531432251075 87.620 *6 Sr 0.63331210076601 0.25000000000000 0.51246410742171 87.620 7 Sr 0.63043601460135 0.25000000000000 0.07468567748925 87.620 8 Sr 0.13043601460135 0.25000000000000 0.42531432251075 87.620 9 Sr 0.95544041781943 0.25000000000000 0.19983961306785 87.620 10 Sr 0.36668789923399 0.75000000000000 0.48753589257829 87.620 11 Sr 0.13331210076601 0.25000000000000 0.98753589257829 87.620 12 Sr 0.86668789923399 0.75000000000000 0.01246410742171 87.620 *13 Se 0.12655805201911 0.75000000000000 0.10665290370623 78.960 14 Se 0.62655805201911 0.75000000000000 0.39334709629377 78.960 *15 Se 0.75252068357160 0.75000000000000 0.19499211472692 78.960 *16 Se 0.05101556788165 0.25000000000000 0.66215464932356 78.960 17 Se 0.94898443211835 0.75000000000000 0.33784535067644 78.960 18 Se 0.55101556788165 0.25000000000000 0.83784535067644 78.960 19 Se 0.37344194798089 0.25000000000000 0.60665290370623 78.960 20 Se 0.74747931642840 0.25000000000000 0.69499211472692 78.960 21 Se 0.44898443211835 0.75000000000000 0.16215464932356 78.960 22 Se 0.25252068357161 0.75000000000000 0.30500788527308 78.960 23 Se 0.87344194798089 0.25000000000000 0.89334709629377 78.960 24 Se 0.24747931642839 0.25000000000000 0.80500788527308 78.960 *25 Cl 0.59979847388292 0.75000000000000 0.00187258579367 35.453 *26 Cl 0.75361375514291 0.75000000000000 0.80943496463478 35.453 27 Cl 0.24638624485709 0.25000000000000 0.19056503536522 35.453 28 Cl 0.40020152611708 0.25000000000000 0.99812741420633 35.453 29 Cl 0.25361375514291 0.75000000000000 0.69056503536522 35.453 30 Cl 0.90020152611708 0.25000000000000 0.50187258579367 35.453 31 Cl 0.09979847388292 0.75000000000000 0.49812741420633 35.453 32 Cl 0.74638624485709 0.25000000000000 0.30943496463478 35.453 *33 O 0.71756378966689 0.01514165090696 0.63417028464163 15.999 *34 O 0.03475790670332 0.50773822992313 0.32302004769776 15.999 35 O 0.53475790670332 0.50773822992313 0.17697995230224 15.999 36 O 0.28243621033311 0.98485834909304 0.36582971535837 15.999 37 O 0.78243621033311 0.98485834909304 0.13417028464163 15.999 38 O 0.78243621033311 0.51514165090696 0.13417028464163 15.999 39 O 0.96524209329668 0.49226177007687 0.67697995230224 15.999 40 O 0.71756378966689 0.48485834909304 0.63417028464163 15.999 *41 O 0.53247388267517 0.51345980801159 0.41142255646985 15.999 42 O 0.28243621033311 0.51514165090696 0.36582971535837 15.999 43 O 0.21756378966689 0.48485834909304 0.86582971535837 15.999 44 O 0.53247388267517 0.98654019198841 0.41142255646985 15.999 45 O 0.46752611732483 0.48654019198841 0.58857744353015 15.999 *46 O 0.29635058516661 0.25000000000000 0.52135543075558 15.999 *47 O 0.59887502211220 0.25000000000000 0.73526468134394 15.999 48 O 0.03247388267517 0.51345980801159 0.08857744353015 15.999 49 O 0.96752611732483 0.48654019198841 0.91142255646985 15.999 50 O 0.09887502211219 0.25000000000000 0.76473531865606 15.999 51 O 0.03247388267517 0.98654019198841 0.08857744353015 15.999 52 O 0.40112497788780 0.75000000000000 0.26473531865606 15.999 53 O 0.03475790670332 0.99226177007687 0.32302004769776 15.999 54 O 0.46524209329668 0.00773822992313 0.82302004769776 15.999 55 O 0.70364941483339 0.75000000000000 0.47864456924442 15.999 56 O 0.21756378966689 0.01514165090696 0.86582971535837 15.999 57 O 0.90112497788780 0.75000000000000 0.23526468134394 15.999 58 O 0.46524209329668 0.49226177007687 0.82302004769776 15.999 59 O 0.96752611732483 0.01345980801159 0.91142255646985 15.999 60 O 0.46752611732483 0.01345980801159 0.58857744353015 15.999 61 O 0.96524209329668 0.00773822992313 0.67697995230224 15.999 62 O 0.53475790670332 0.99226177007687 0.17697995230224 15.999 63 O 0.79635058516661 0.25000000000000 0.97864456924442 15.999 64 O 0.20364941483339 0.75000000000000 0.02135543075558 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.616408900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.505441939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.137619999999995 Atomic positions (fractional): *1 Sr 0.54455958218057 0.75000000000000 0.69983961306785 87.620 > 1 2 Sr 0.04455958218057 0.75000000000000 0.80016038693215 87.620 > 2 *3 Sr 0.86956398539865 0.75000000000000 0.57468567748925 87.620 > 3 4 Sr 0.45544041781943 0.25000000000000 0.30016038693214 87.620 > 4 5 Sr 0.36956398539865 0.75000000000000 0.92531432251075 87.620 > 5 *6 Sr 0.63331210076601 0.25000000000000 0.51246410742171 87.620 > 6 7 Sr 0.63043601460135 0.25000000000000 0.07468567748925 87.620 > 7 8 Sr 0.13043601460135 0.25000000000000 0.42531432251075 87.620 > 8 9 Sr 0.95544041781943 0.25000000000000 0.19983961306785 87.620 > 9 10 Sr 0.36668789923399 0.75000000000000 0.48753589257829 87.620 > 10 11 Sr 0.13331210076601 0.25000000000000 0.98753589257829 87.620 > 11 12 Sr 0.86668789923399 0.75000000000000 0.01246410742171 87.620 > 12 *13 Se 0.12655805201911 0.75000000000000 0.10665290370623 78.960 > 13 14 Se 0.62655805201911 0.75000000000000 0.39334709629377 78.960 > 14 *15 Se 0.75252068357160 0.75000000000000 0.19499211472692 78.960 > 15 *16 Se 0.05101556788165 0.25000000000000 0.66215464932356 78.960 > 16 17 Se 0.94898443211835 0.75000000000000 0.33784535067644 78.960 > 17 18 Se 0.55101556788165 0.25000000000000 0.83784535067644 78.960 > 18 19 Se 0.37344194798089 0.25000000000000 0.60665290370623 78.960 > 19 20 Se 0.74747931642840 0.25000000000000 0.69499211472692 78.960 > 20 21 Se 0.44898443211835 0.75000000000000 0.16215464932356 78.960 > 21 22 Se 0.25252068357161 0.75000000000000 0.30500788527308 78.960 > 22 23 Se 0.87344194798089 0.25000000000000 0.89334709629377 78.960 > 23 24 Se 0.24747931642839 0.25000000000000 0.80500788527308 78.960 > 24 *25 Cl 0.59979847388292 0.75000000000000 0.00187258579367 35.453 > 25 *26 Cl 0.75361375514291 0.75000000000000 0.80943496463478 35.453 > 26 27 Cl 0.24638624485709 0.25000000000000 0.19056503536522 35.453 > 27 28 Cl 0.40020152611708 0.25000000000000 0.99812741420633 35.453 > 28 29 Cl 0.25361375514291 0.75000000000000 0.69056503536522 35.453 > 29 30 Cl 0.90020152611708 0.25000000000000 0.50187258579367 35.453 > 30 31 Cl 0.09979847388292 0.75000000000000 0.49812741420633 35.453 > 31 32 Cl 0.74638624485709 0.25000000000000 0.30943496463478 35.453 > 32 *33 O 0.71756378966689 0.01514165090696 0.63417028464163 15.999 > 33 *34 O 0.03475790670332 0.50773822992313 0.32302004769776 15.999 > 34 35 O 0.53475790670332 0.50773822992313 0.17697995230224 15.999 > 35 36 O 0.28243621033311 0.98485834909304 0.36582971535837 15.999 > 36 37 O 0.78243621033311 0.98485834909304 0.13417028464163 15.999 > 37 38 O 0.78243621033311 0.51514165090696 0.13417028464163 15.999 > 38 39 O 0.96524209329668 0.49226177007687 0.67697995230224 15.999 > 39 40 O 0.71756378966689 0.48485834909304 0.63417028464163 15.999 > 40 *41 O 0.53247388267517 0.51345980801159 0.41142255646985 15.999 > 41 42 O 0.28243621033311 0.51514165090696 0.36582971535837 15.999 > 42 43 O 0.21756378966689 0.48485834909304 0.86582971535837 15.999 > 43 44 O 0.53247388267517 0.98654019198841 0.41142255646985 15.999 > 44 45 O 0.46752611732483 0.48654019198841 0.58857744353015 15.999 > 45 *46 O 0.29635058516661 0.25000000000000 0.52135543075558 15.999 > 46 *47 O 0.59887502211220 0.25000000000000 0.73526468134394 15.999 > 47 48 O 0.03247388267517 0.51345980801159 0.08857744353015 15.999 > 48 49 O 0.96752611732483 0.48654019198841 0.91142255646985 15.999 > 49 50 O 0.09887502211219 0.25000000000000 0.76473531865606 15.999 > 50 51 O 0.03247388267517 0.98654019198841 0.08857744353015 15.999 > 51 52 O 0.40112497788780 0.75000000000000 0.26473531865606 15.999 > 52 53 O 0.03475790670332 0.99226177007687 0.32302004769776 15.999 > 53 54 O 0.46524209329668 0.00773822992313 0.82302004769776 15.999 > 54 55 O 0.70364941483339 0.75000000000000 0.47864456924442 15.999 > 55 56 O 0.21756378966689 0.01514165090696 0.86582971535837 15.999 > 56 57 O 0.90112497788780 0.75000000000000 0.23526468134394 15.999 > 57 58 O 0.46524209329668 0.49226177007687 0.82302004769776 15.999 > 58 59 O 0.96752611732483 0.01345980801159 0.91142255646985 15.999 > 59 60 O 0.46752611732483 0.01345980801159 0.58857744353015 15.999 > 60 61 O 0.96524209329668 0.00773822992313 0.67697995230224 15.999 > 61 62 O 0.53475790670332 0.99226177007687 0.17697995230224 15.999 > 62 63 O 0.79635058516661 0.25000000000000 0.97864456924442 15.999 > 63 64 O 0.20364941483339 0.75000000000000 0.02135543075558 15.999 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.616408900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.010883879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.137619999999995 Atomic positions (fractional): *1 Sr 0.54455958218057 0.37500000000000 0.69983961306785 87.620 > 1 2 Sr 0.54455958218057 0.87500000000000 0.69983961306785 87.620 > 1 3 Sr 0.04455958218057 0.37500000000000 0.80016038693215 87.620 > 2 4 Sr 0.04455958218057 0.87500000000000 0.80016038693215 87.620 > 2 *5 Sr 0.86956398539865 0.37500000000000 0.57468567748925 87.620 > 3 6 Sr 0.86956398539865 0.87500000000000 0.57468567748925 87.620 > 3 7 Sr 0.45544041781943 0.12500000000000 0.30016038693214 87.620 > 4 8 Sr 0.45544041781943 0.62500000000000 0.30016038693214 87.620 > 4 9 Sr 0.36956398539865 0.37500000000000 0.92531432251075 87.620 > 5 10 Sr 0.36956398539865 0.87500000000000 0.92531432251075 87.620 > 5 *11 Sr 0.63331210076601 0.12500000000000 0.51246410742171 87.620 > 6 12 Sr 0.63331210076601 0.62500000000000 0.51246410742171 87.620 > 6 13 Sr 0.63043601460135 0.12500000000000 0.07468567748925 87.620 > 7 14 Sr 0.63043601460135 0.62500000000000 0.07468567748925 87.620 > 7 15 Sr 0.13043601460135 0.12500000000000 0.42531432251075 87.620 > 8 16 Sr 0.13043601460135 0.62500000000000 0.42531432251075 87.620 > 8 17 Sr 0.95544041781943 0.12500000000000 0.19983961306785 87.620 > 9 18 Sr 0.95544041781943 0.62500000000000 0.19983961306785 87.620 > 9 19 Sr 0.36668789923399 0.37500000000000 0.48753589257829 87.620 > 10 20 Sr 0.36668789923399 0.87500000000000 0.48753589257829 87.620 > 10 21 Sr 0.13331210076601 0.12500000000000 0.98753589257829 87.620 > 11 22 Sr 0.13331210076601 0.62500000000000 0.98753589257829 87.620 > 11 23 Sr 0.86668789923399 0.37500000000000 0.01246410742171 87.620 > 12 24 Sr 0.86668789923399 0.87500000000000 0.01246410742171 87.620 > 12 *25 Se 0.12655805201911 0.37500000000000 0.10665290370623 78.960 > 13 26 Se 0.12655805201911 0.87500000000000 0.10665290370623 78.960 > 13 27 Se 0.62655805201911 0.37500000000000 0.39334709629377 78.960 > 14 28 Se 0.62655805201911 0.87500000000000 0.39334709629377 78.960 > 14 *29 Se 0.75252068357160 0.37500000000000 0.19499211472692 78.960 > 15 30 Se 0.75252068357160 0.87500000000000 0.19499211472692 78.960 > 15 *31 Se 0.05101556788165 0.12500000000000 0.66215464932356 78.960 > 16 32 Se 0.05101556788165 0.62500000000000 0.66215464932356 78.960 > 16 33 Se 0.94898443211835 0.37500000000000 0.33784535067644 78.960 > 17 34 Se 0.94898443211835 0.87500000000000 0.33784535067644 78.960 > 17 35 Se 0.55101556788165 0.12500000000000 0.83784535067644 78.960 > 18 36 Se 0.55101556788165 0.62500000000000 0.83784535067644 78.960 > 18 37 Se 0.37344194798089 0.12500000000000 0.60665290370623 78.960 > 19 38 Se 0.37344194798089 0.62500000000000 0.60665290370623 78.960 > 19 39 Se 0.74747931642840 0.12500000000000 0.69499211472692 78.960 > 20 40 Se 0.74747931642840 0.62500000000000 0.69499211472692 78.960 > 20 41 Se 0.44898443211835 0.37500000000000 0.16215464932356 78.960 > 21 42 Se 0.44898443211835 0.87500000000000 0.16215464932356 78.960 > 21 43 Se 0.25252068357161 0.37500000000000 0.30500788527308 78.960 > 22 44 Se 0.25252068357161 0.87500000000000 0.30500788527308 78.960 > 22 45 Se 0.87344194798089 0.12500000000000 0.89334709629377 78.960 > 23 46 Se 0.87344194798089 0.62500000000000 0.89334709629377 78.960 > 23 47 Se 0.24747931642839 0.12500000000000 0.80500788527308 78.960 > 24 48 Se 0.24747931642839 0.62500000000000 0.80500788527308 78.960 > 24 *49 Cl 0.59979847388292 0.37500000000000 0.00187258579367 35.453 > 25 50 Cl 0.59979847388292 0.87500000000000 0.00187258579367 35.453 > 25 *51 Cl 0.75361375514291 0.37500000000000 0.80943496463478 35.453 > 26 52 Cl 0.75361375514291 0.87500000000000 0.80943496463478 35.453 > 26 53 Cl 0.24638624485709 0.12500000000000 0.19056503536522 35.453 > 27 54 Cl 0.24638624485709 0.62500000000000 0.19056503536522 35.453 > 27 55 Cl 0.40020152611708 0.12500000000000 0.99812741420633 35.453 > 28 56 Cl 0.40020152611708 0.62500000000000 0.99812741420633 35.453 > 28 57 Cl 0.25361375514291 0.37500000000000 0.69056503536522 35.453 > 29 58 Cl 0.25361375514291 0.87500000000000 0.69056503536522 35.453 > 29 59 Cl 0.90020152611708 0.12500000000000 0.50187258579367 35.453 > 30 60 Cl 0.90020152611708 0.62500000000000 0.50187258579367 35.453 > 30 61 Cl 0.09979847388292 0.37500000000000 0.49812741420633 35.453 > 31 62 Cl 0.09979847388292 0.87500000000000 0.49812741420633 35.453 > 31 63 Cl 0.74638624485709 0.12500000000000 0.30943496463478 35.453 > 32 64 Cl 0.74638624485709 0.62500000000000 0.30943496463478 35.453 > 32 *65 O 0.71756378966689 0.00757082545348 0.63417028464163 15.999 > 33 66 O 0.71756378966689 0.50757082545348 0.63417028464163 15.999 > 33 *67 O 0.03475790670332 0.25386911496157 0.32302004769776 15.999 > 34 68 O 0.03475790670332 0.75386911496157 0.32302004769776 15.999 > 34 69 O 0.53475790670332 0.25386911496157 0.17697995230224 15.999 > 35 70 O 0.53475790670332 0.75386911496157 0.17697995230224 15.999 > 35 71 O 0.28243621033311 0.49242917454652 0.36582971535837 15.999 > 36 72 O 0.28243621033311 0.99242917454652 0.36582971535837 15.999 > 36 73 O 0.78243621033311 0.49242917454652 0.13417028464163 15.999 > 37 74 O 0.78243621033311 0.99242917454652 0.13417028464163 15.999 > 37 75 O 0.78243621033311 0.25757082545348 0.13417028464163 15.999 > 38 76 O 0.78243621033311 0.75757082545348 0.13417028464163 15.999 > 38 77 O 0.96524209329668 0.24613088503843 0.67697995230224 15.999 > 39 78 O 0.96524209329668 0.74613088503843 0.67697995230224 15.999 > 39 79 O 0.71756378966689 0.24242917454652 0.63417028464163 15.999 > 40 80 O 0.71756378966689 0.74242917454652 0.63417028464163 15.999 > 40 *81 O 0.53247388267517 0.25672990400580 0.41142255646985 15.999 > 41 82 O 0.53247388267517 0.75672990400580 0.41142255646985 15.999 > 41 83 O 0.28243621033311 0.25757082545348 0.36582971535837 15.999 > 42 84 O 0.28243621033311 0.75757082545348 0.36582971535837 15.999 > 42 85 O 0.21756378966689 0.24242917454652 0.86582971535837 15.999 > 43 86 O 0.21756378966689 0.74242917454652 0.86582971535837 15.999 > 43 87 O 0.53247388267517 0.49327009599420 0.41142255646985 15.999 > 44 88 O 0.53247388267517 0.99327009599420 0.41142255646985 15.999 > 44 89 O 0.46752611732483 0.24327009599420 0.58857744353015 15.999 > 45 90 O 0.46752611732483 0.74327009599420 0.58857744353015 15.999 > 45 *91 O 0.29635058516661 0.12500000000000 0.52135543075558 15.999 > 46 92 O 0.29635058516661 0.62500000000000 0.52135543075558 15.999 > 46 *93 O 0.59887502211220 0.12500000000000 0.73526468134394 15.999 > 47 94 O 0.59887502211220 0.62500000000000 0.73526468134394 15.999 > 47 95 O 0.03247388267517 0.25672990400580 0.08857744353015 15.999 > 48 96 O 0.03247388267517 0.75672990400580 0.08857744353015 15.999 > 48 97 O 0.96752611732483 0.24327009599420 0.91142255646985 15.999 > 49 98 O 0.96752611732483 0.74327009599420 0.91142255646985 15.999 > 49 99 O 0.09887502211219 0.12500000000000 0.76473531865606 15.999 > 50 100 O 0.09887502211219 0.62500000000000 0.76473531865606 15.999 > 50 101 O 0.03247388267517 0.49327009599420 0.08857744353015 15.999 > 51 102 O 0.03247388267517 0.99327009599420 0.08857744353015 15.999 > 51 103 O 0.40112497788780 0.37500000000000 0.26473531865606 15.999 > 52 104 O 0.40112497788780 0.87500000000000 0.26473531865606 15.999 > 52 105 O 0.03475790670332 0.49613088503843 0.32302004769776 15.999 > 53 106 O 0.03475790670332 0.99613088503843 0.32302004769776 15.999 > 53 107 O 0.46524209329668 0.00386911496157 0.82302004769776 15.999 > 54 108 O 0.46524209329668 0.50386911496157 0.82302004769776 15.999 > 54 109 O 0.70364941483339 0.37500000000000 0.47864456924442 15.999 > 55 110 O 0.70364941483339 0.87500000000000 0.47864456924442 15.999 > 55 111 O 0.21756378966689 0.00757082545348 0.86582971535837 15.999 > 56 112 O 0.21756378966689 0.50757082545348 0.86582971535837 15.999 > 56 113 O 0.90112497788780 0.37500000000000 0.23526468134394 15.999 > 57 114 O 0.90112497788780 0.87500000000000 0.23526468134394 15.999 > 57 115 O 0.46524209329668 0.24613088503843 0.82302004769776 15.999 > 58 116 O 0.46524209329668 0.74613088503843 0.82302004769776 15.999 > 58 117 O 0.96752611732483 0.00672990400580 0.91142255646985 15.999 > 59 118 O 0.96752611732483 0.50672990400580 0.91142255646985 15.999 > 59 119 O 0.46752611732483 0.00672990400580 0.58857744353015 15.999 > 60 120 O 0.46752611732483 0.50672990400580 0.58857744353015 15.999 > 60 121 O 0.96524209329668 0.00386911496157 0.67697995230224 15.999 > 61 122 O 0.96524209329668 0.50386911496157 0.67697995230224 15.999 > 61 123 O 0.53475790670332 0.49613088503843 0.17697995230224 15.999 > 62 124 O 0.53475790670332 0.99613088503843 0.17697995230224 15.999 > 62 125 O 0.79635058516661 0.12500000000000 0.97864456924442 15.999 > 63 126 O 0.79635058516661 0.62500000000000 0.97864456924442 15.999 > 63 127 O 0.20364941483339 0.37500000000000 0.02135543075558 15.999 > 64 128 O 0.20364941483339 0.87500000000000 0.02135543075558 15.999 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5417535 0.0000000 0.0000000 0.0000000 3.6325990 0.0000000 0.0000000 0.0000000 3.4460400 -------------------------- Born effective charges -------------------------- 1 Sr 2.5258035 0.0000000 0.4590913 -0.0000000 2.9611691 0.0000000 0.4287804 0.0000000 2.3258477 2 Sr 2.5258035 0.0000000 -0.4590913 -0.0000000 2.9611691 0.0000000 -0.4287804 0.0000000 2.3258477 3 Sr 2.7165751 0.0000000 0.1206360 -0.0000000 3.0311978 0.0000000 -0.1508235 0.0000000 2.6926661 4 Sr 2.5258035 0.0000000 0.4590913 -0.0000000 2.9611691 0.0000000 0.4287804 0.0000000 2.3258477 5 Sr 2.7165751 0.0000000 -0.1206360 -0.0000000 3.0311978 0.0000000 0.1508235 0.0000000 2.6926661 6 Sr 2.4526855 0.0000000 -0.2712828 -0.0000000 2.2768704 0.0000000 0.2287963 0.0000000 2.8665591 7 Sr 2.7165751 0.0000000 -0.1206360 -0.0000000 3.0311978 0.0000000 0.1508235 0.0000000 2.6926661 8 Sr 2.7165751 0.0000000 0.1206360 -0.0000000 3.0311978 0.0000000 -0.1508235 0.0000000 2.6926661 9 Sr 2.5258035 0.0000000 -0.4590913 -0.0000000 2.9611691 0.0000000 -0.4287804 0.0000000 2.3258477 10 Sr 2.4526855 0.0000000 -0.2712828 -0.0000000 2.2768704 0.0000000 0.2287963 0.0000000 2.8665591 11 Sr 2.4526855 0.0000000 0.2712828 -0.0000000 2.2768704 0.0000000 -0.2287963 0.0000000 2.8665591 12 Sr 2.4526855 0.0000000 0.2712828 -0.0000000 2.2768704 0.0000000 -0.2287963 0.0000000 2.8665591 13 Se 2.5852742 0.0000000 -0.2432940 -0.0000000 2.9963059 0.0000000 -0.4701805 0.0000000 1.9459520 14 Se 2.5852742 0.0000000 0.2432940 -0.0000000 2.9963059 0.0000000 0.4701805 0.0000000 1.9459520 15 Se 3.5538213 0.0000000 0.5943639 -0.0000000 3.1878771 0.0000000 0.7486622 0.0000000 2.6813906 16 Se 2.6407342 0.0000000 1.3526553 -0.0000000 3.0297924 0.0000000 0.7145632 0.0000000 2.8534892 17 Se 2.6407342 0.0000000 1.3526553 -0.0000000 3.0297924 0.0000000 0.7145632 0.0000000 2.8534892 18 Se 2.6407342 0.0000000 -1.3526553 -0.0000000 3.0297924 0.0000000 -0.7145632 0.0000000 2.8534892 19 Se 2.5852742 0.0000000 0.2432940 -0.0000000 2.9963059 0.0000000 0.4701805 0.0000000 1.9459520 20 Se 3.5538213 0.0000000 -0.5943639 -0.0000000 3.1878771 0.0000000 -0.7486622 0.0000000 2.6813906 21 Se 2.6407342 0.0000000 -1.3526553 -0.0000000 3.0297924 0.0000000 -0.7145632 0.0000000 2.8534892 22 Se 3.5538213 0.0000000 -0.5943639 -0.0000000 3.1878771 0.0000000 -0.7486622 0.0000000 2.6813906 23 Se 2.5852742 0.0000000 -0.2432940 -0.0000000 2.9963059 0.0000000 -0.4701805 0.0000000 1.9459520 24 Se 3.5538213 0.0000000 0.5943639 -0.0000000 3.1878771 0.0000000 0.7486622 0.0000000 2.6813906 25 Cl -1.4247001 0.0000000 -0.0728500 -0.0000000 -1.2357943 0.0000000 -0.0280999 0.0000000 -1.1684034 26 Cl -1.3391503 0.0000000 -0.2410617 -0.0000000 -1.6853336 0.0000000 -0.2648318 0.0000000 -1.1635394 27 Cl -1.3391503 0.0000000 -0.2410617 -0.0000000 -1.6853336 0.0000000 -0.2648318 0.0000000 -1.1635394 28 Cl -1.4247001 0.0000000 -0.0728500 -0.0000000 -1.2357943 0.0000000 -0.0280999 0.0000000 -1.1684034 29 Cl -1.3391503 0.0000000 0.2410617 -0.0000000 -1.6853336 0.0000000 0.2648318 0.0000000 -1.1635394 30 Cl -1.4247001 0.0000000 0.0728500 -0.0000000 -1.2357943 0.0000000 0.0280999 0.0000000 -1.1684034 31 Cl -1.4247001 0.0000000 0.0728500 -0.0000000 -1.2357943 0.0000000 0.0280999 0.0000000 -1.1684034 32 Cl -1.3391503 0.0000000 0.2410617 -0.0000000 -1.6853336 0.0000000 0.2648318 0.0000000 -1.1635394 33 O -1.3142428 0.2188463 0.2074956 -0.2327560 -1.9679344 -0.6268797 -0.1172078 -0.4931684 -1.7875181 34 O -1.7659870 0.4189648 -0.0924881 0.6467520 -2.0247142 -0.2387032 -0.2369707 0.2084113 -1.2177496 35 O -1.7659870 0.4189648 0.0924881 0.6467520 -2.0247142 0.2387032 0.2369707 -0.2084113 -1.2177496 36 O -1.3142428 0.2188463 0.2074956 -0.2327560 -1.9679344 -0.6268797 -0.1172078 -0.4931684 -1.7875181 37 O -1.3142428 0.2188463 -0.2074956 -0.2327560 -1.9679344 0.6268797 0.1172078 0.4931684 -1.7875181 38 O -1.3142428 -0.2188463 -0.2074956 0.2327560 -1.9679344 -0.6268797 0.1172078 -0.4931684 -1.7875181 39 O -1.7659870 0.4189648 -0.0924881 0.6467520 -2.0247142 -0.2387032 -0.2369707 0.2084113 -1.2177496 40 O -1.3142428 -0.2188463 0.2074956 0.2327560 -1.9679344 0.6268797 -0.1172078 0.4931684 -1.7875181 41 O -1.7007788 -0.4388256 0.2506078 -0.6771952 -2.1279826 0.2965758 -0.1870721 -0.1463082 -1.3078585 42 O -1.3142428 -0.2188463 0.2074956 0.2327560 -1.9679344 0.6268797 -0.1172078 0.4931684 -1.7875181 43 O -1.3142428 -0.2188463 -0.2074956 0.2327560 -1.9679344 -0.6268797 0.1172078 -0.4931684 -1.7875181 44 O -1.7007788 0.4388256 0.2506078 0.6771952 -2.1279826 -0.2965758 -0.1870721 0.1463082 -1.3078585 45 O -1.7007788 -0.4388256 0.2506078 -0.6771952 -2.1279826 0.2965758 -0.1870721 -0.1463082 -1.3078585 46 O -1.6754703 0.0000000 -0.9985514 -0.0000000 -1.2722596 0.0000000 -0.7007988 0.0000000 -2.1587114 47 O -2.4735560 0.0000000 1.5881883 -0.0000000 -1.0485627 0.0000000 1.2128477 0.0000000 -2.2489982 48 O -1.7007788 -0.4388256 -0.2506078 -0.6771952 -2.1279826 -0.2965758 0.1870721 0.1463082 -1.3078585 49 O -1.7007788 -0.4388256 -0.2506078 -0.6771952 -2.1279826 -0.2965758 0.1870721 0.1463082 -1.3078585 50 O -2.4735560 0.0000000 -1.5881883 -0.0000000 -1.0485627 0.0000000 -1.2128477 0.0000000 -2.2489982 51 O -1.7007788 0.4388256 -0.2506078 0.6771952 -2.1279826 0.2965758 0.1870721 -0.1463082 -1.3078585 52 O -2.4735560 0.0000000 1.5881883 -0.0000000 -1.0485627 0.0000000 1.2128477 0.0000000 -2.2489982 53 O -1.7659870 -0.4189648 -0.0924881 -0.6467520 -2.0247142 0.2387032 -0.2369707 -0.2084113 -1.2177496 54 O -1.7659870 -0.4189648 0.0924881 -0.6467520 -2.0247142 -0.2387032 0.2369707 0.2084113 -1.2177496 55 O -1.6754703 0.0000000 -0.9985514 -0.0000000 -1.2722596 0.0000000 -0.7007988 0.0000000 -2.1587114 56 O -1.3142428 0.2188463 -0.2074956 -0.2327560 -1.9679344 0.6268797 0.1172078 0.4931684 -1.7875181 57 O -2.4735560 0.0000000 -1.5881883 -0.0000000 -1.0485627 0.0000000 -1.2128477 0.0000000 -2.2489982 58 O -1.7659870 0.4189648 0.0924881 0.6467520 -2.0247142 0.2387032 0.2369707 -0.2084113 -1.2177496 59 O -1.7007788 0.4388256 -0.2506078 0.6771952 -2.1279826 0.2965758 0.1870721 -0.1463082 -1.3078585 60 O -1.7007788 0.4388256 0.2506078 0.6771952 -2.1279826 -0.2965758 -0.1870721 0.1463082 -1.3078585 61 O -1.7659870 -0.4189648 -0.0924881 -0.6467520 -2.0247142 0.2387032 -0.2369707 -0.2084113 -1.2177496 62 O -1.7659870 -0.4189648 0.0924881 -0.6467520 -2.0247142 -0.2387032 0.2369707 0.2084113 -1.2177496 63 O -1.6754703 0.0000000 0.9985514 -0.0000000 -1.2722596 0.0000000 0.7007988 0.0000000 -2.1587114 64 O -1.6754703 0.0000000 0.9985514 -0.0000000 -1.2722596 0.0000000 0.7007988 0.0000000 -2.1587114 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4852 Number of blocks in projector: 4852 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: 1224 Use submatrix version of eigh solver. (1) Block: 500 / 1224 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1000 / 1224 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 51 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1224 / 1224 (1) 202 eigenvectors found. (1) Complementary block size: 74 (1) Compute compressed projector. (1) Use standard solver. (1) 48 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 824 Use submatrix version of eigh solver. (1) Block: 500 / 824 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 824 / 824 (1) 318 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 824 Use submatrix version of eigh solver. (1) Block: 500 / 824 (2) Block: 250 / 500 (2) 245 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 5 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 824 / 824 (1) 318 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. Tree of FC basis block matrices: - (4852, 4775), data: False |-- (660, 647), data: False |-- (660, 7), data: (660, 20) @ (20, 7) |-- (160, 153), data: True |-- (500, 487), data: False |-- (500, 12), data: (500, 25) @ (25, 12) |-- (250, 237), data: True |-- (250, 238), data: True |-- (660, 647), data: False |-- (660, 7), data: (660, 20) @ (20, 7) |-- (160, 153), data: True |-- (500, 487), data: False |-- (500, 12), data: (500, 25) @ (25, 12) |-- (250, 237), data: True |-- (250, 238), data: True |-- (660, 647), data: False |-- (660, 7), data: (660, 20) @ (20, 7) |-- (160, 153), data: True |-- (500, 487), data: False |-- (500, 12), data: (500, 25) @ (25, 12) |-- (250, 237), data: True |-- (250, 238), data: True |-- (824, 818), data: False |-- (824, 6), data: (824, 12) @ (12, 6) |-- (324, 318), data: True |-- (500, 494), data: False |-- (500, 5), data: (500, 11) @ (11, 5) |-- (250, 244), data: True |-- (250, 245), data: True |-- (824, 818), data: False |-- (824, 6), data: (824, 12) @ (12, 6) |-- (324, 318), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (1224, 1198), data: False |-- (1224, 48), data: (1224, 74) @ (74, 48) |-- (224, 202), data: True |-- (500, 474), data: False |-- (500, 25), data: (500, 51) @ (51, 25) |-- (250, 225), data: True |-- (250, 224), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.376 Solver_block: 200 / 960 - Time: 1.181 Solver_block: 300 / 960 - Time: 1.156 Solver_block: 400 / 960 - Time: 1.171 Solver_block: 500 / 960 - Time: 1.185 Solver_block: 600 / 960 - Time: 1.182 Solver_block: 700 / 960 - Time: 1.181 Solver_block: 800 / 960 - Time: 1.174 Solver_block: 900 / 960 - Time: 1.186 Solver_block: 960 / 960 - Time: 0.818 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.960 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4852 Number of blocks in projector: 4852 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: 1224 Use submatrix version of eigh solver. (1) Block: 500 / 1224 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1000 / 1224 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 51 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1224 / 1224 (1) 202 eigenvectors found. (1) Complementary block size: 74 (1) Compute compressed projector. (1) Use standard solver. (1) 48 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 824 Use submatrix version of eigh solver. (1) Block: 500 / 824 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 824 / 824 (1) 318 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 824 Use submatrix version of eigh solver. (1) Block: 500 / 824 (2) Block: 250 / 500 (2) 245 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 5 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 824 / 824 (1) 318 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. Tree of FC basis block matrices: - (4852, 4775), data: False |-- (660, 647), data: False |-- (660, 7), data: (660, 20) @ (20, 7) |-- (160, 153), data: True |-- (500, 487), data: False |-- (500, 12), data: (500, 25) @ (25, 12) |-- (250, 237), data: True |-- (250, 238), data: True |-- (660, 647), data: False |-- (660, 7), data: (660, 20) @ (20, 7) |-- (160, 153), data: True |-- (500, 487), data: False |-- (500, 12), data: (500, 25) @ (25, 12) |-- (250, 237), data: True |-- (250, 238), data: True |-- (660, 647), data: False |-- (660, 7), data: (660, 20) @ (20, 7) |-- (160, 153), data: True |-- (500, 487), data: False |-- (500, 12), data: (500, 25) @ (25, 12) |-- (250, 237), data: True |-- (250, 238), data: True |-- (824, 818), data: False |-- (824, 6), data: (824, 12) @ (12, 6) |-- (324, 318), data: True |-- (500, 494), data: False |-- (500, 5), data: (500, 11) @ (11, 5) |-- (250, 244), data: True |-- (250, 245), data: True |-- (824, 818), data: False |-- (824, 6), data: (824, 12) @ (12, 6) |-- (324, 318), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (1224, 1198), data: False |-- (1224, 48), data: (1224, 74) @ (74, 48) |-- (224, 202), data: True |-- (500, 474), data: False |-- (500, 25), data: (500, 51) @ (51, 25) |-- (250, 225), data: True |-- (250, 224), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 11:29:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:29:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.616408900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.505441939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.137619999999995 Atomic positions (fractional): 1 Sr 0.54455958218057 0.75000000000000 0.69983961306785 87.620 2 Sr 0.04455958218057 0.75000000000000 0.80016038693215 87.620 3 Sr 0.86956398539865 0.75000000000000 0.57468567748925 87.620 4 Sr 0.45544041781943 0.25000000000000 0.30016038693214 87.620 5 Sr 0.36956398539865 0.75000000000000 0.92531432251075 87.620 6 Sr 0.63331210076601 0.25000000000000 0.51246410742171 87.620 7 Sr 0.63043601460135 0.25000000000000 0.07468567748925 87.620 8 Sr 0.13043601460135 0.25000000000000 0.42531432251075 87.620 9 Sr 0.95544041781943 0.25000000000000 0.19983961306785 87.620 10 Sr 0.36668789923399 0.75000000000000 0.48753589257829 87.620 11 Sr 0.13331210076601 0.25000000000000 0.98753589257829 87.620 12 Sr 0.86668789923399 0.75000000000000 0.01246410742171 87.620 13 Se 0.12655805201911 0.75000000000000 0.10665290370623 78.960 14 Se 0.62655805201911 0.75000000000000 0.39334709629377 78.960 15 Se 0.75252068357160 0.75000000000000 0.19499211472692 78.960 16 Se 0.05101556788165 0.25000000000000 0.66215464932356 78.960 17 Se 0.94898443211835 0.75000000000000 0.33784535067644 78.960 18 Se 0.55101556788165 0.25000000000000 0.83784535067644 78.960 19 Se 0.37344194798089 0.25000000000000 0.60665290370623 78.960 20 Se 0.74747931642840 0.25000000000000 0.69499211472692 78.960 21 Se 0.44898443211835 0.75000000000000 0.16215464932356 78.960 22 Se 0.25252068357161 0.75000000000000 0.30500788527308 78.960 23 Se 0.87344194798089 0.25000000000000 0.89334709629377 78.960 24 Se 0.24747931642839 0.25000000000000 0.80500788527308 78.960 25 Cl 0.59979847388292 0.75000000000000 0.00187258579367 35.453 26 Cl 0.75361375514291 0.75000000000000 0.80943496463478 35.453 27 Cl 0.24638624485709 0.25000000000000 0.19056503536522 35.453 28 Cl 0.40020152611708 0.25000000000000 0.99812741420633 35.453 29 Cl 0.25361375514291 0.75000000000000 0.69056503536522 35.453 30 Cl 0.90020152611708 0.25000000000000 0.50187258579367 35.453 31 Cl 0.09979847388292 0.75000000000000 0.49812741420633 35.453 32 Cl 0.74638624485709 0.25000000000000 0.30943496463478 35.453 33 O 0.71756378966689 0.01514165090696 0.63417028464163 15.999 34 O 0.03475790670332 0.50773822992313 0.32302004769776 15.999 35 O 0.53475790670332 0.50773822992313 0.17697995230224 15.999 36 O 0.28243621033311 0.98485834909304 0.36582971535837 15.999 37 O 0.78243621033311 0.98485834909304 0.13417028464163 15.999 38 O 0.78243621033311 0.51514165090696 0.13417028464163 15.999 39 O 0.96524209329668 0.49226177007687 0.67697995230224 15.999 40 O 0.71756378966689 0.48485834909304 0.63417028464163 15.999 41 O 0.53247388267517 0.51345980801159 0.41142255646985 15.999 42 O 0.28243621033311 0.51514165090696 0.36582971535837 15.999 43 O 0.21756378966689 0.48485834909304 0.86582971535837 15.999 44 O 0.53247388267517 0.98654019198841 0.41142255646985 15.999 45 O 0.46752611732483 0.48654019198841 0.58857744353015 15.999 46 O 0.29635058516661 0.25000000000000 0.52135543075558 15.999 47 O 0.59887502211220 0.25000000000000 0.73526468134394 15.999 48 O 0.03247388267517 0.51345980801159 0.08857744353015 15.999 49 O 0.96752611732483 0.48654019198841 0.91142255646985 15.999 50 O 0.09887502211219 0.25000000000000 0.76473531865606 15.999 51 O 0.03247388267517 0.98654019198841 0.08857744353015 15.999 52 O 0.40112497788780 0.75000000000000 0.26473531865606 15.999 53 O 0.03475790670332 0.99226177007687 0.32302004769776 15.999 54 O 0.46524209329668 0.00773822992313 0.82302004769776 15.999 55 O 0.70364941483339 0.75000000000000 0.47864456924442 15.999 56 O 0.21756378966689 0.01514165090696 0.86582971535837 15.999 57 O 0.90112497788780 0.75000000000000 0.23526468134394 15.999 58 O 0.46524209329668 0.49226177007687 0.82302004769776 15.999 59 O 0.96752611732483 0.01345980801159 0.91142255646985 15.999 60 O 0.46752611732483 0.01345980801159 0.58857744353015 15.999 61 O 0.96524209329668 0.00773822992313 0.67697995230224 15.999 62 O 0.53475790670332 0.99226177007687 0.17697995230224 15.999 63 O 0.79635058516661 0.25000000000000 0.97864456924442 15.999 64 O 0.20364941483339 0.75000000000000 0.02135543075558 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.616408900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.010883879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.137619999999995 Atomic positions (fractional): 1 Sr 0.54455958218057 0.37500000000000 0.69983961306785 87.620 > 1 2 Sr 0.54455958218057 0.87500000000000 0.69983961306785 87.620 > 1 3 Sr 0.04455958218057 0.37500000000000 0.80016038693215 87.620 > 3 4 Sr 0.04455958218057 0.87500000000000 0.80016038693215 87.620 > 3 5 Sr 0.86956398539865 0.37500000000000 0.57468567748925 87.620 > 5 6 Sr 0.86956398539865 0.87500000000000 0.57468567748925 87.620 > 5 7 Sr 0.45544041781943 0.12500000000000 0.30016038693214 87.620 > 7 8 Sr 0.45544041781943 0.62500000000000 0.30016038693214 87.620 > 7 9 Sr 0.36956398539865 0.37500000000000 0.92531432251075 87.620 > 9 10 Sr 0.36956398539865 0.87500000000000 0.92531432251075 87.620 > 9 11 Sr 0.63331210076601 0.12500000000000 0.51246410742171 87.620 > 11 12 Sr 0.63331210076601 0.62500000000000 0.51246410742171 87.620 > 11 13 Sr 0.63043601460135 0.12500000000000 0.07468567748925 87.620 > 13 14 Sr 0.63043601460135 0.62500000000000 0.07468567748925 87.620 > 13 15 Sr 0.13043601460135 0.12500000000000 0.42531432251075 87.620 > 15 16 Sr 0.13043601460135 0.62500000000000 0.42531432251075 87.620 > 15 17 Sr 0.95544041781943 0.12500000000000 0.19983961306785 87.620 > 17 18 Sr 0.95544041781943 0.62500000000000 0.19983961306785 87.620 > 17 19 Sr 0.36668789923399 0.37500000000000 0.48753589257829 87.620 > 19 20 Sr 0.36668789923399 0.87500000000000 0.48753589257829 87.620 > 19 21 Sr 0.13331210076601 0.12500000000000 0.98753589257829 87.620 > 21 22 Sr 0.13331210076601 0.62500000000000 0.98753589257829 87.620 > 21 23 Sr 0.86668789923399 0.37500000000000 0.01246410742171 87.620 > 23 24 Sr 0.86668789923399 0.87500000000000 0.01246410742171 87.620 > 23 25 Se 0.12655805201911 0.37500000000000 0.10665290370623 78.960 > 25 26 Se 0.12655805201911 0.87500000000000 0.10665290370623 78.960 > 25 27 Se 0.62655805201911 0.37500000000000 0.39334709629377 78.960 > 27 28 Se 0.62655805201911 0.87500000000000 0.39334709629377 78.960 > 27 29 Se 0.75252068357160 0.37500000000000 0.19499211472692 78.960 > 29 30 Se 0.75252068357160 0.87500000000000 0.19499211472692 78.960 > 29 31 Se 0.05101556788165 0.12500000000000 0.66215464932356 78.960 > 31 32 Se 0.05101556788165 0.62500000000000 0.66215464932356 78.960 > 31 33 Se 0.94898443211835 0.37500000000000 0.33784535067644 78.960 > 33 34 Se 0.94898443211835 0.87500000000000 0.33784535067644 78.960 > 33 35 Se 0.55101556788165 0.12500000000000 0.83784535067644 78.960 > 35 36 Se 0.55101556788165 0.62500000000000 0.83784535067644 78.960 > 35 37 Se 0.37344194798089 0.12500000000000 0.60665290370623 78.960 > 37 38 Se 0.37344194798089 0.62500000000000 0.60665290370623 78.960 > 37 39 Se 0.74747931642840 0.12500000000000 0.69499211472692 78.960 > 39 40 Se 0.74747931642840 0.62500000000000 0.69499211472692 78.960 > 39 41 Se 0.44898443211835 0.37500000000000 0.16215464932356 78.960 > 41 42 Se 0.44898443211835 0.87500000000000 0.16215464932356 78.960 > 41 43 Se 0.25252068357161 0.37500000000000 0.30500788527308 78.960 > 43 44 Se 0.25252068357161 0.87500000000000 0.30500788527308 78.960 > 43 45 Se 0.87344194798089 0.12500000000000 0.89334709629377 78.960 > 45 46 Se 0.87344194798089 0.62500000000000 0.89334709629377 78.960 > 45 47 Se 0.24747931642839 0.12500000000000 0.80500788527308 78.960 > 47 48 Se 0.24747931642839 0.62500000000000 0.80500788527308 78.960 > 47 49 Cl 0.59979847388292 0.37500000000000 0.00187258579367 35.453 > 49 50 Cl 0.59979847388292 0.87500000000000 0.00187258579367 35.453 > 49 51 Cl 0.75361375514291 0.37500000000000 0.80943496463478 35.453 > 51 52 Cl 0.75361375514291 0.87500000000000 0.80943496463478 35.453 > 51 53 Cl 0.24638624485709 0.12500000000000 0.19056503536522 35.453 > 53 54 Cl 0.24638624485709 0.62500000000000 0.19056503536522 35.453 > 53 55 Cl 0.40020152611708 0.12500000000000 0.99812741420633 35.453 > 55 56 Cl 0.40020152611708 0.62500000000000 0.99812741420633 35.453 > 55 57 Cl 0.25361375514291 0.37500000000000 0.69056503536522 35.453 > 57 58 Cl 0.25361375514291 0.87500000000000 0.69056503536522 35.453 > 57 59 Cl 0.90020152611708 0.12500000000000 0.50187258579367 35.453 > 59 60 Cl 0.90020152611708 0.62500000000000 0.50187258579367 35.453 > 59 61 Cl 0.09979847388292 0.37500000000000 0.49812741420633 35.453 > 61 62 Cl 0.09979847388292 0.87500000000000 0.49812741420633 35.453 > 61 63 Cl 0.74638624485709 0.12500000000000 0.30943496463478 35.453 > 63 64 Cl 0.74638624485709 0.62500000000000 0.30943496463478 35.453 > 63 65 O 0.71756378966689 0.00757082545348 0.63417028464163 15.999 > 65 66 O 0.71756378966689 0.50757082545348 0.63417028464163 15.999 > 65 67 O 0.03475790670332 0.25386911496157 0.32302004769776 15.999 > 67 68 O 0.03475790670332 0.75386911496157 0.32302004769776 15.999 > 67 69 O 0.53475790670332 0.25386911496157 0.17697995230224 15.999 > 69 70 O 0.53475790670332 0.75386911496157 0.17697995230224 15.999 > 69 71 O 0.28243621033311 0.49242917454652 0.36582971535837 15.999 > 71 72 O 0.28243621033311 0.99242917454652 0.36582971535837 15.999 > 71 73 O 0.78243621033311 0.49242917454652 0.13417028464163 15.999 > 73 74 O 0.78243621033311 0.99242917454652 0.13417028464163 15.999 > 73 75 O 0.78243621033311 0.25757082545348 0.13417028464163 15.999 > 75 76 O 0.78243621033311 0.75757082545348 0.13417028464163 15.999 > 75 77 O 0.96524209329668 0.24613088503843 0.67697995230224 15.999 > 77 78 O 0.96524209329668 0.74613088503843 0.67697995230224 15.999 > 77 79 O 0.71756378966689 0.24242917454652 0.63417028464163 15.999 > 79 80 O 0.71756378966689 0.74242917454652 0.63417028464163 15.999 > 79 81 O 0.53247388267517 0.25672990400580 0.41142255646985 15.999 > 81 82 O 0.53247388267517 0.75672990400580 0.41142255646985 15.999 > 81 83 O 0.28243621033311 0.25757082545348 0.36582971535837 15.999 > 83 84 O 0.28243621033311 0.75757082545348 0.36582971535837 15.999 > 83 85 O 0.21756378966689 0.24242917454652 0.86582971535837 15.999 > 85 86 O 0.21756378966689 0.74242917454652 0.86582971535837 15.999 > 85 87 O 0.53247388267517 0.49327009599420 0.41142255646985 15.999 > 87 88 O 0.53247388267517 0.99327009599420 0.41142255646985 15.999 > 87 89 O 0.46752611732483 0.24327009599420 0.58857744353015 15.999 > 89 90 O 0.46752611732483 0.74327009599420 0.58857744353015 15.999 > 89 91 O 0.29635058516661 0.12500000000000 0.52135543075558 15.999 > 91 92 O 0.29635058516661 0.62500000000000 0.52135543075558 15.999 > 91 93 O 0.59887502211220 0.12500000000000 0.73526468134394 15.999 > 93 94 O 0.59887502211220 0.62500000000000 0.73526468134394 15.999 > 93 95 O 0.03247388267517 0.25672990400580 0.08857744353015 15.999 > 95 96 O 0.03247388267517 0.75672990400580 0.08857744353015 15.999 > 95 97 O 0.96752611732483 0.24327009599420 0.91142255646985 15.999 > 97 98 O 0.96752611732483 0.74327009599420 0.91142255646985 15.999 > 97 99 O 0.09887502211219 0.12500000000000 0.76473531865606 15.999 > 99 100 O 0.09887502211219 0.62500000000000 0.76473531865606 15.999 > 99 101 O 0.03247388267517 0.49327009599420 0.08857744353015 15.999 > 101 102 O 0.03247388267517 0.99327009599420 0.08857744353015 15.999 > 101 103 O 0.40112497788780 0.37500000000000 0.26473531865606 15.999 > 103 104 O 0.40112497788780 0.87500000000000 0.26473531865606 15.999 > 103 105 O 0.03475790670332 0.49613088503843 0.32302004769776 15.999 > 105 106 O 0.03475790670332 0.99613088503843 0.32302004769776 15.999 > 105 107 O 0.46524209329668 0.00386911496157 0.82302004769776 15.999 > 107 108 O 0.46524209329668 0.50386911496157 0.82302004769776 15.999 > 107 109 O 0.70364941483339 0.37500000000000 0.47864456924442 15.999 > 109 110 O 0.70364941483339 0.87500000000000 0.47864456924442 15.999 > 109 111 O 0.21756378966689 0.00757082545348 0.86582971535837 15.999 > 111 112 O 0.21756378966689 0.50757082545348 0.86582971535837 15.999 > 111 113 O 0.90112497788780 0.37500000000000 0.23526468134394 15.999 > 113 114 O 0.90112497788780 0.87500000000000 0.23526468134394 15.999 > 113 115 O 0.46524209329668 0.24613088503843 0.82302004769776 15.999 > 115 116 O 0.46524209329668 0.74613088503843 0.82302004769776 15.999 > 115 117 O 0.96752611732483 0.00672990400580 0.91142255646985 15.999 > 117 118 O 0.96752611732483 0.50672990400580 0.91142255646985 15.999 > 117 119 O 0.46752611732483 0.00672990400580 0.58857744353015 15.999 > 119 120 O 0.46752611732483 0.50672990400580 0.58857744353015 15.999 > 119 121 O 0.96524209329668 0.00386911496157 0.67697995230224 15.999 > 121 122 O 0.96524209329668 0.50386911496157 0.67697995230224 15.999 > 121 123 O 0.53475790670332 0.49613088503843 0.17697995230224 15.999 > 123 124 O 0.53475790670332 0.99613088503843 0.17697995230224 15.999 > 123 125 O 0.79635058516661 0.12500000000000 0.97864456924442 15.999 > 125 126 O 0.79635058516661 0.62500000000000 0.97864456924442 15.999 > 125 127 O 0.20364941483339 0.37500000000000 0.02135543075558 15.999 > 127 128 O 0.20364941483339 0.87500000000000 0.02135543075558 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5417535 0.0000000 0.0000000 0.0000000 3.6325990 0.0000000 0.0000000 0.0000000 3.4460400 -------------------------- Born effective charges -------------------------- 1 Sr 2.5258035 0.0000000 0.4590913 -0.0000000 2.9611691 0.0000000 0.4287804 0.0000000 2.3258477 2 Sr 2.5258035 0.0000000 -0.4590913 -0.0000000 2.9611691 0.0000000 -0.4287804 0.0000000 2.3258477 3 Sr 2.7165751 0.0000000 0.1206360 -0.0000000 3.0311978 0.0000000 -0.1508235 0.0000000 2.6926661 4 Sr 2.5258035 0.0000000 0.4590913 -0.0000000 2.9611691 0.0000000 0.4287804 0.0000000 2.3258477 5 Sr 2.7165751 0.0000000 -0.1206360 -0.0000000 3.0311978 0.0000000 0.1508235 0.0000000 2.6926661 6 Sr 2.4526855 0.0000000 -0.2712828 -0.0000000 2.2768704 0.0000000 0.2287963 0.0000000 2.8665591 7 Sr 2.7165751 0.0000000 -0.1206360 -0.0000000 3.0311978 0.0000000 0.1508235 0.0000000 2.6926661 8 Sr 2.7165751 0.0000000 0.1206360 -0.0000000 3.0311978 0.0000000 -0.1508235 0.0000000 2.6926661 9 Sr 2.5258035 0.0000000 -0.4590913 -0.0000000 2.9611691 0.0000000 -0.4287804 0.0000000 2.3258477 10 Sr 2.4526855 0.0000000 -0.2712828 -0.0000000 2.2768704 0.0000000 0.2287963 0.0000000 2.8665591 11 Sr 2.4526855 0.0000000 0.2712828 -0.0000000 2.2768704 0.0000000 -0.2287963 0.0000000 2.8665591 12 Sr 2.4526855 0.0000000 0.2712828 -0.0000000 2.2768704 0.0000000 -0.2287963 0.0000000 2.8665591 13 Se 2.5852742 0.0000000 -0.2432940 -0.0000000 2.9963059 0.0000000 -0.4701805 0.0000000 1.9459520 14 Se 2.5852742 0.0000000 0.2432940 -0.0000000 2.9963059 0.0000000 0.4701805 0.0000000 1.9459520 15 Se 3.5538213 0.0000000 0.5943639 -0.0000000 3.1878771 0.0000000 0.7486622 0.0000000 2.6813906 16 Se 2.6407342 0.0000000 1.3526553 -0.0000000 3.0297924 0.0000000 0.7145632 0.0000000 2.8534892 17 Se 2.6407342 0.0000000 1.3526553 -0.0000000 3.0297924 0.0000000 0.7145632 0.0000000 2.8534892 18 Se 2.6407342 0.0000000 -1.3526553 -0.0000000 3.0297924 0.0000000 -0.7145632 0.0000000 2.8534892 19 Se 2.5852742 0.0000000 0.2432940 -0.0000000 2.9963059 0.0000000 0.4701805 0.0000000 1.9459520 20 Se 3.5538213 0.0000000 -0.5943639 -0.0000000 3.1878771 0.0000000 -0.7486622 0.0000000 2.6813906 21 Se 2.6407342 0.0000000 -1.3526553 -0.0000000 3.0297924 0.0000000 -0.7145632 0.0000000 2.8534892 22 Se 3.5538213 0.0000000 -0.5943639 -0.0000000 3.1878771 0.0000000 -0.7486622 0.0000000 2.6813906 23 Se 2.5852742 0.0000000 -0.2432940 -0.0000000 2.9963059 0.0000000 -0.4701805 0.0000000 1.9459520 24 Se 3.5538213 0.0000000 0.5943639 -0.0000000 3.1878771 0.0000000 0.7486622 0.0000000 2.6813906 25 Cl -1.4247001 0.0000000 -0.0728500 -0.0000000 -1.2357943 0.0000000 -0.0280999 0.0000000 -1.1684034 26 Cl -1.3391503 0.0000000 -0.2410617 -0.0000000 -1.6853336 0.0000000 -0.2648318 0.0000000 -1.1635394 27 Cl -1.3391503 0.0000000 -0.2410617 -0.0000000 -1.6853336 0.0000000 -0.2648318 0.0000000 -1.1635394 28 Cl -1.4247001 0.0000000 -0.0728500 -0.0000000 -1.2357943 0.0000000 -0.0280999 0.0000000 -1.1684034 29 Cl -1.3391503 0.0000000 0.2410617 -0.0000000 -1.6853336 0.0000000 0.2648318 0.0000000 -1.1635394 30 Cl -1.4247001 0.0000000 0.0728500 -0.0000000 -1.2357943 0.0000000 0.0280999 0.0000000 -1.1684034 31 Cl -1.4247001 0.0000000 0.0728500 -0.0000000 -1.2357943 0.0000000 0.0280999 0.0000000 -1.1684034 32 Cl -1.3391503 0.0000000 0.2410617 -0.0000000 -1.6853336 0.0000000 0.2648318 0.0000000 -1.1635394 33 O -1.3142428 0.2188463 0.2074956 -0.2327560 -1.9679344 -0.6268797 -0.1172078 -0.4931684 -1.7875181 34 O -1.7659870 0.4189648 -0.0924881 0.6467520 -2.0247142 -0.2387032 -0.2369707 0.2084113 -1.2177496 35 O -1.7659870 0.4189648 0.0924881 0.6467520 -2.0247142 0.2387032 0.2369707 -0.2084113 -1.2177496 36 O -1.3142428 0.2188463 0.2074956 -0.2327560 -1.9679344 -0.6268797 -0.1172078 -0.4931684 -1.7875181 37 O -1.3142428 0.2188463 -0.2074956 -0.2327560 -1.9679344 0.6268797 0.1172078 0.4931684 -1.7875181 38 O -1.3142428 -0.2188463 -0.2074956 0.2327560 -1.9679344 -0.6268797 0.1172078 -0.4931684 -1.7875181 39 O -1.7659870 0.4189648 -0.0924881 0.6467520 -2.0247142 -0.2387032 -0.2369707 0.2084113 -1.2177496 40 O -1.3142428 -0.2188463 0.2074956 0.2327560 -1.9679344 0.6268797 -0.1172078 0.4931684 -1.7875181 41 O -1.7007788 -0.4388256 0.2506078 -0.6771952 -2.1279826 0.2965758 -0.1870721 -0.1463082 -1.3078585 42 O -1.3142428 -0.2188463 0.2074956 0.2327560 -1.9679344 0.6268797 -0.1172078 0.4931684 -1.7875181 43 O -1.3142428 -0.2188463 -0.2074956 0.2327560 -1.9679344 -0.6268797 0.1172078 -0.4931684 -1.7875181 44 O -1.7007788 0.4388256 0.2506078 0.6771952 -2.1279826 -0.2965758 -0.1870721 0.1463082 -1.3078585 45 O -1.7007788 -0.4388256 0.2506078 -0.6771952 -2.1279826 0.2965758 -0.1870721 -0.1463082 -1.3078585 46 O -1.6754703 0.0000000 -0.9985514 -0.0000000 -1.2722596 0.0000000 -0.7007988 0.0000000 -2.1587114 47 O -2.4735560 0.0000000 1.5881883 -0.0000000 -1.0485627 0.0000000 1.2128477 0.0000000 -2.2489982 48 O -1.7007788 -0.4388256 -0.2506078 -0.6771952 -2.1279826 -0.2965758 0.1870721 0.1463082 -1.3078585 49 O -1.7007788 -0.4388256 -0.2506078 -0.6771952 -2.1279826 -0.2965758 0.1870721 0.1463082 -1.3078585 50 O -2.4735560 0.0000000 -1.5881883 -0.0000000 -1.0485627 0.0000000 -1.2128477 0.0000000 -2.2489982 51 O -1.7007788 0.4388256 -0.2506078 0.6771952 -2.1279826 0.2965758 0.1870721 -0.1463082 -1.3078585 52 O -2.4735560 0.0000000 1.5881883 -0.0000000 -1.0485627 0.0000000 1.2128477 0.0000000 -2.2489982 53 O -1.7659870 -0.4189648 -0.0924881 -0.6467520 -2.0247142 0.2387032 -0.2369707 -0.2084113 -1.2177496 54 O -1.7659870 -0.4189648 0.0924881 -0.6467520 -2.0247142 -0.2387032 0.2369707 0.2084113 -1.2177496 55 O -1.6754703 0.0000000 -0.9985514 -0.0000000 -1.2722596 0.0000000 -0.7007988 0.0000000 -2.1587114 56 O -1.3142428 0.2188463 -0.2074956 -0.2327560 -1.9679344 0.6268797 0.1172078 0.4931684 -1.7875181 57 O -2.4735560 0.0000000 -1.5881883 -0.0000000 -1.0485627 0.0000000 -1.2128477 0.0000000 -2.2489982 58 O -1.7659870 0.4189648 0.0924881 0.6467520 -2.0247142 0.2387032 0.2369707 -0.2084113 -1.2177496 59 O -1.7007788 0.4388256 -0.2506078 0.6771952 -2.1279826 0.2965758 0.1870721 -0.1463082 -1.3078585 60 O -1.7007788 0.4388256 0.2506078 0.6771952 -2.1279826 -0.2965758 -0.1870721 0.1463082 -1.3078585 61 O -1.7659870 -0.4189648 -0.0924881 -0.6467520 -2.0247142 0.2387032 -0.2369707 -0.2084113 -1.2177496 62 O -1.7659870 -0.4189648 0.0924881 -0.6467520 -2.0247142 -0.2387032 0.2369707 0.2084113 -1.2177496 63 O -1.6754703 0.0000000 0.9985514 -0.0000000 -1.2722596 0.0000000 0.7007988 0.0000000 -2.1587114 64 O -1.6754703 0.0000000 0.9985514 -0.0000000 -1.2722596 0.0000000 0.7007988 0.0000000 -2.1587114 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 11, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 67, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 93, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:30:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:30:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.616408900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.505441939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.137619999999995 Atomic positions (fractional): 1 Sr 0.54455958218057 0.75000000000000 0.69983961306785 87.620 2 Sr 0.04455958218057 0.75000000000000 0.80016038693215 87.620 3 Sr 0.86956398539865 0.75000000000000 0.57468567748925 87.620 4 Sr 0.45544041781943 0.25000000000000 0.30016038693214 87.620 5 Sr 0.36956398539865 0.75000000000000 0.92531432251075 87.620 6 Sr 0.63331210076601 0.25000000000000 0.51246410742171 87.620 7 Sr 0.63043601460135 0.25000000000000 0.07468567748925 87.620 8 Sr 0.13043601460135 0.25000000000000 0.42531432251075 87.620 9 Sr 0.95544041781943 0.25000000000000 0.19983961306785 87.620 10 Sr 0.36668789923399 0.75000000000000 0.48753589257829 87.620 11 Sr 0.13331210076601 0.25000000000000 0.98753589257829 87.620 12 Sr 0.86668789923399 0.75000000000000 0.01246410742171 87.620 13 Se 0.12655805201911 0.75000000000000 0.10665290370623 78.960 14 Se 0.62655805201911 0.75000000000000 0.39334709629377 78.960 15 Se 0.75252068357160 0.75000000000000 0.19499211472692 78.960 16 Se 0.05101556788165 0.25000000000000 0.66215464932356 78.960 17 Se 0.94898443211835 0.75000000000000 0.33784535067644 78.960 18 Se 0.55101556788165 0.25000000000000 0.83784535067644 78.960 19 Se 0.37344194798089 0.25000000000000 0.60665290370623 78.960 20 Se 0.74747931642840 0.25000000000000 0.69499211472692 78.960 21 Se 0.44898443211835 0.75000000000000 0.16215464932356 78.960 22 Se 0.25252068357161 0.75000000000000 0.30500788527308 78.960 23 Se 0.87344194798089 0.25000000000000 0.89334709629377 78.960 24 Se 0.24747931642839 0.25000000000000 0.80500788527308 78.960 25 Cl 0.59979847388292 0.75000000000000 0.00187258579367 35.453 26 Cl 0.75361375514291 0.75000000000000 0.80943496463478 35.453 27 Cl 0.24638624485709 0.25000000000000 0.19056503536522 35.453 28 Cl 0.40020152611708 0.25000000000000 0.99812741420633 35.453 29 Cl 0.25361375514291 0.75000000000000 0.69056503536522 35.453 30 Cl 0.90020152611708 0.25000000000000 0.50187258579367 35.453 31 Cl 0.09979847388292 0.75000000000000 0.49812741420633 35.453 32 Cl 0.74638624485709 0.25000000000000 0.30943496463478 35.453 33 O 0.71756378966689 0.01514165090696 0.63417028464163 15.999 34 O 0.03475790670332 0.50773822992313 0.32302004769776 15.999 35 O 0.53475790670332 0.50773822992313 0.17697995230224 15.999 36 O 0.28243621033311 0.98485834909304 0.36582971535837 15.999 37 O 0.78243621033311 0.98485834909304 0.13417028464163 15.999 38 O 0.78243621033311 0.51514165090696 0.13417028464163 15.999 39 O 0.96524209329668 0.49226177007687 0.67697995230224 15.999 40 O 0.71756378966689 0.48485834909304 0.63417028464163 15.999 41 O 0.53247388267517 0.51345980801159 0.41142255646985 15.999 42 O 0.28243621033311 0.51514165090696 0.36582971535837 15.999 43 O 0.21756378966689 0.48485834909304 0.86582971535837 15.999 44 O 0.53247388267517 0.98654019198841 0.41142255646985 15.999 45 O 0.46752611732483 0.48654019198841 0.58857744353015 15.999 46 O 0.29635058516661 0.25000000000000 0.52135543075558 15.999 47 O 0.59887502211220 0.25000000000000 0.73526468134394 15.999 48 O 0.03247388267517 0.51345980801159 0.08857744353015 15.999 49 O 0.96752611732483 0.48654019198841 0.91142255646985 15.999 50 O 0.09887502211219 0.25000000000000 0.76473531865606 15.999 51 O 0.03247388267517 0.98654019198841 0.08857744353015 15.999 52 O 0.40112497788780 0.75000000000000 0.26473531865606 15.999 53 O 0.03475790670332 0.99226177007687 0.32302004769776 15.999 54 O 0.46524209329668 0.00773822992313 0.82302004769776 15.999 55 O 0.70364941483339 0.75000000000000 0.47864456924442 15.999 56 O 0.21756378966689 0.01514165090696 0.86582971535837 15.999 57 O 0.90112497788780 0.75000000000000 0.23526468134394 15.999 58 O 0.46524209329668 0.49226177007687 0.82302004769776 15.999 59 O 0.96752611732483 0.01345980801159 0.91142255646985 15.999 60 O 0.46752611732483 0.01345980801159 0.58857744353015 15.999 61 O 0.96524209329668 0.00773822992313 0.67697995230224 15.999 62 O 0.53475790670332 0.99226177007687 0.17697995230224 15.999 63 O 0.79635058516661 0.25000000000000 0.97864456924442 15.999 64 O 0.20364941483339 0.75000000000000 0.02135543075558 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.616408900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.010883879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.137619999999995 Atomic positions (fractional): 1 Sr 0.54455958218057 0.37500000000000 0.69983961306785 87.620 > 1 2 Sr 0.54455958218057 0.87500000000000 0.69983961306785 87.620 > 1 3 Sr 0.04455958218057 0.37500000000000 0.80016038693215 87.620 > 3 4 Sr 0.04455958218057 0.87500000000000 0.80016038693215 87.620 > 3 5 Sr 0.86956398539865 0.37500000000000 0.57468567748925 87.620 > 5 6 Sr 0.86956398539865 0.87500000000000 0.57468567748925 87.620 > 5 7 Sr 0.45544041781943 0.12500000000000 0.30016038693214 87.620 > 7 8 Sr 0.45544041781943 0.62500000000000 0.30016038693214 87.620 > 7 9 Sr 0.36956398539865 0.37500000000000 0.92531432251075 87.620 > 9 10 Sr 0.36956398539865 0.87500000000000 0.92531432251075 87.620 > 9 11 Sr 0.63331210076601 0.12500000000000 0.51246410742171 87.620 > 11 12 Sr 0.63331210076601 0.62500000000000 0.51246410742171 87.620 > 11 13 Sr 0.63043601460135 0.12500000000000 0.07468567748925 87.620 > 13 14 Sr 0.63043601460135 0.62500000000000 0.07468567748925 87.620 > 13 15 Sr 0.13043601460135 0.12500000000000 0.42531432251075 87.620 > 15 16 Sr 0.13043601460135 0.62500000000000 0.42531432251075 87.620 > 15 17 Sr 0.95544041781943 0.12500000000000 0.19983961306785 87.620 > 17 18 Sr 0.95544041781943 0.62500000000000 0.19983961306785 87.620 > 17 19 Sr 0.36668789923399 0.37500000000000 0.48753589257829 87.620 > 19 20 Sr 0.36668789923399 0.87500000000000 0.48753589257829 87.620 > 19 21 Sr 0.13331210076601 0.12500000000000 0.98753589257829 87.620 > 21 22 Sr 0.13331210076601 0.62500000000000 0.98753589257829 87.620 > 21 23 Sr 0.86668789923399 0.37500000000000 0.01246410742171 87.620 > 23 24 Sr 0.86668789923399 0.87500000000000 0.01246410742171 87.620 > 23 25 Se 0.12655805201911 0.37500000000000 0.10665290370623 78.960 > 25 26 Se 0.12655805201911 0.87500000000000 0.10665290370623 78.960 > 25 27 Se 0.62655805201911 0.37500000000000 0.39334709629377 78.960 > 27 28 Se 0.62655805201911 0.87500000000000 0.39334709629377 78.960 > 27 29 Se 0.75252068357160 0.37500000000000 0.19499211472692 78.960 > 29 30 Se 0.75252068357160 0.87500000000000 0.19499211472692 78.960 > 29 31 Se 0.05101556788165 0.12500000000000 0.66215464932356 78.960 > 31 32 Se 0.05101556788165 0.62500000000000 0.66215464932356 78.960 > 31 33 Se 0.94898443211835 0.37500000000000 0.33784535067644 78.960 > 33 34 Se 0.94898443211835 0.87500000000000 0.33784535067644 78.960 > 33 35 Se 0.55101556788165 0.12500000000000 0.83784535067644 78.960 > 35 36 Se 0.55101556788165 0.62500000000000 0.83784535067644 78.960 > 35 37 Se 0.37344194798089 0.12500000000000 0.60665290370623 78.960 > 37 38 Se 0.37344194798089 0.62500000000000 0.60665290370623 78.960 > 37 39 Se 0.74747931642840 0.12500000000000 0.69499211472692 78.960 > 39 40 Se 0.74747931642840 0.62500000000000 0.69499211472692 78.960 > 39 41 Se 0.44898443211835 0.37500000000000 0.16215464932356 78.960 > 41 42 Se 0.44898443211835 0.87500000000000 0.16215464932356 78.960 > 41 43 Se 0.25252068357161 0.37500000000000 0.30500788527308 78.960 > 43 44 Se 0.25252068357161 0.87500000000000 0.30500788527308 78.960 > 43 45 Se 0.87344194798089 0.12500000000000 0.89334709629377 78.960 > 45 46 Se 0.87344194798089 0.62500000000000 0.89334709629377 78.960 > 45 47 Se 0.24747931642839 0.12500000000000 0.80500788527308 78.960 > 47 48 Se 0.24747931642839 0.62500000000000 0.80500788527308 78.960 > 47 49 Cl 0.59979847388292 0.37500000000000 0.00187258579367 35.453 > 49 50 Cl 0.59979847388292 0.87500000000000 0.00187258579367 35.453 > 49 51 Cl 0.75361375514291 0.37500000000000 0.80943496463478 35.453 > 51 52 Cl 0.75361375514291 0.87500000000000 0.80943496463478 35.453 > 51 53 Cl 0.24638624485709 0.12500000000000 0.19056503536522 35.453 > 53 54 Cl 0.24638624485709 0.62500000000000 0.19056503536522 35.453 > 53 55 Cl 0.40020152611708 0.12500000000000 0.99812741420633 35.453 > 55 56 Cl 0.40020152611708 0.62500000000000 0.99812741420633 35.453 > 55 57 Cl 0.25361375514291 0.37500000000000 0.69056503536522 35.453 > 57 58 Cl 0.25361375514291 0.87500000000000 0.69056503536522 35.453 > 57 59 Cl 0.90020152611708 0.12500000000000 0.50187258579367 35.453 > 59 60 Cl 0.90020152611708 0.62500000000000 0.50187258579367 35.453 > 59 61 Cl 0.09979847388292 0.37500000000000 0.49812741420633 35.453 > 61 62 Cl 0.09979847388292 0.87500000000000 0.49812741420633 35.453 > 61 63 Cl 0.74638624485709 0.12500000000000 0.30943496463478 35.453 > 63 64 Cl 0.74638624485709 0.62500000000000 0.30943496463478 35.453 > 63 65 O 0.71756378966689 0.00757082545348 0.63417028464163 15.999 > 65 66 O 0.71756378966689 0.50757082545348 0.63417028464163 15.999 > 65 67 O 0.03475790670332 0.25386911496157 0.32302004769776 15.999 > 67 68 O 0.03475790670332 0.75386911496157 0.32302004769776 15.999 > 67 69 O 0.53475790670332 0.25386911496157 0.17697995230224 15.999 > 69 70 O 0.53475790670332 0.75386911496157 0.17697995230224 15.999 > 69 71 O 0.28243621033311 0.49242917454652 0.36582971535837 15.999 > 71 72 O 0.28243621033311 0.99242917454652 0.36582971535837 15.999 > 71 73 O 0.78243621033311 0.49242917454652 0.13417028464163 15.999 > 73 74 O 0.78243621033311 0.99242917454652 0.13417028464163 15.999 > 73 75 O 0.78243621033311 0.25757082545348 0.13417028464163 15.999 > 75 76 O 0.78243621033311 0.75757082545348 0.13417028464163 15.999 > 75 77 O 0.96524209329668 0.24613088503843 0.67697995230224 15.999 > 77 78 O 0.96524209329668 0.74613088503843 0.67697995230224 15.999 > 77 79 O 0.71756378966689 0.24242917454652 0.63417028464163 15.999 > 79 80 O 0.71756378966689 0.74242917454652 0.63417028464163 15.999 > 79 81 O 0.53247388267517 0.25672990400580 0.41142255646985 15.999 > 81 82 O 0.53247388267517 0.75672990400580 0.41142255646985 15.999 > 81 83 O 0.28243621033311 0.25757082545348 0.36582971535837 15.999 > 83 84 O 0.28243621033311 0.75757082545348 0.36582971535837 15.999 > 83 85 O 0.21756378966689 0.24242917454652 0.86582971535837 15.999 > 85 86 O 0.21756378966689 0.74242917454652 0.86582971535837 15.999 > 85 87 O 0.53247388267517 0.49327009599420 0.41142255646985 15.999 > 87 88 O 0.53247388267517 0.99327009599420 0.41142255646985 15.999 > 87 89 O 0.46752611732483 0.24327009599420 0.58857744353015 15.999 > 89 90 O 0.46752611732483 0.74327009599420 0.58857744353015 15.999 > 89 91 O 0.29635058516661 0.12500000000000 0.52135543075558 15.999 > 91 92 O 0.29635058516661 0.62500000000000 0.52135543075558 15.999 > 91 93 O 0.59887502211220 0.12500000000000 0.73526468134394 15.999 > 93 94 O 0.59887502211220 0.62500000000000 0.73526468134394 15.999 > 93 95 O 0.03247388267517 0.25672990400580 0.08857744353015 15.999 > 95 96 O 0.03247388267517 0.75672990400580 0.08857744353015 15.999 > 95 97 O 0.96752611732483 0.24327009599420 0.91142255646985 15.999 > 97 98 O 0.96752611732483 0.74327009599420 0.91142255646985 15.999 > 97 99 O 0.09887502211219 0.12500000000000 0.76473531865606 15.999 > 99 100 O 0.09887502211219 0.62500000000000 0.76473531865606 15.999 > 99 101 O 0.03247388267517 0.49327009599420 0.08857744353015 15.999 > 101 102 O 0.03247388267517 0.99327009599420 0.08857744353015 15.999 > 101 103 O 0.40112497788780 0.37500000000000 0.26473531865606 15.999 > 103 104 O 0.40112497788780 0.87500000000000 0.26473531865606 15.999 > 103 105 O 0.03475790670332 0.49613088503843 0.32302004769776 15.999 > 105 106 O 0.03475790670332 0.99613088503843 0.32302004769776 15.999 > 105 107 O 0.46524209329668 0.00386911496157 0.82302004769776 15.999 > 107 108 O 0.46524209329668 0.50386911496157 0.82302004769776 15.999 > 107 109 O 0.70364941483339 0.37500000000000 0.47864456924442 15.999 > 109 110 O 0.70364941483339 0.87500000000000 0.47864456924442 15.999 > 109 111 O 0.21756378966689 0.00757082545348 0.86582971535837 15.999 > 111 112 O 0.21756378966689 0.50757082545348 0.86582971535837 15.999 > 111 113 O 0.90112497788780 0.37500000000000 0.23526468134394 15.999 > 113 114 O 0.90112497788780 0.87500000000000 0.23526468134394 15.999 > 113 115 O 0.46524209329668 0.24613088503843 0.82302004769776 15.999 > 115 116 O 0.46524209329668 0.74613088503843 0.82302004769776 15.999 > 115 117 O 0.96752611732483 0.00672990400580 0.91142255646985 15.999 > 117 118 O 0.96752611732483 0.50672990400580 0.91142255646985 15.999 > 117 119 O 0.46752611732483 0.00672990400580 0.58857744353015 15.999 > 119 120 O 0.46752611732483 0.50672990400580 0.58857744353015 15.999 > 119 121 O 0.96524209329668 0.00386911496157 0.67697995230224 15.999 > 121 122 O 0.96524209329668 0.50386911496157 0.67697995230224 15.999 > 121 123 O 0.53475790670332 0.49613088503843 0.17697995230224 15.999 > 123 124 O 0.53475790670332 0.99613088503843 0.17697995230224 15.999 > 123 125 O 0.79635058516661 0.12500000000000 0.97864456924442 15.999 > 125 126 O 0.79635058516661 0.62500000000000 0.97864456924442 15.999 > 125 127 O 0.20364941483339 0.37500000000000 0.02135543075558 15.999 > 127 128 O 0.20364941483339 0.87500000000000 0.02135543075558 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5417535 0.0000000 0.0000000 0.0000000 3.6325990 0.0000000 0.0000000 0.0000000 3.4460400 -------------------------- Born effective charges -------------------------- 1 Sr 2.5258035 0.0000000 0.4590913 -0.0000000 2.9611691 0.0000000 0.4287804 0.0000000 2.3258477 2 Sr 2.5258035 0.0000000 -0.4590913 -0.0000000 2.9611691 0.0000000 -0.4287804 0.0000000 2.3258477 3 Sr 2.7165751 0.0000000 0.1206360 -0.0000000 3.0311978 0.0000000 -0.1508235 0.0000000 2.6926661 4 Sr 2.5258035 0.0000000 0.4590913 -0.0000000 2.9611691 0.0000000 0.4287804 0.0000000 2.3258477 5 Sr 2.7165751 0.0000000 -0.1206360 -0.0000000 3.0311978 0.0000000 0.1508235 0.0000000 2.6926661 6 Sr 2.4526855 0.0000000 -0.2712828 -0.0000000 2.2768704 0.0000000 0.2287963 0.0000000 2.8665591 7 Sr 2.7165751 0.0000000 -0.1206360 -0.0000000 3.0311978 0.0000000 0.1508235 0.0000000 2.6926661 8 Sr 2.7165751 0.0000000 0.1206360 -0.0000000 3.0311978 0.0000000 -0.1508235 0.0000000 2.6926661 9 Sr 2.5258035 0.0000000 -0.4590913 -0.0000000 2.9611691 0.0000000 -0.4287804 0.0000000 2.3258477 10 Sr 2.4526855 0.0000000 -0.2712828 -0.0000000 2.2768704 0.0000000 0.2287963 0.0000000 2.8665591 11 Sr 2.4526855 0.0000000 0.2712828 -0.0000000 2.2768704 0.0000000 -0.2287963 0.0000000 2.8665591 12 Sr 2.4526855 0.0000000 0.2712828 -0.0000000 2.2768704 0.0000000 -0.2287963 0.0000000 2.8665591 13 Se 2.5852742 0.0000000 -0.2432940 -0.0000000 2.9963059 0.0000000 -0.4701805 0.0000000 1.9459520 14 Se 2.5852742 0.0000000 0.2432940 -0.0000000 2.9963059 0.0000000 0.4701805 0.0000000 1.9459520 15 Se 3.5538213 0.0000000 0.5943639 -0.0000000 3.1878771 0.0000000 0.7486622 0.0000000 2.6813906 16 Se 2.6407342 0.0000000 1.3526553 -0.0000000 3.0297924 0.0000000 0.7145632 0.0000000 2.8534892 17 Se 2.6407342 0.0000000 1.3526553 -0.0000000 3.0297924 0.0000000 0.7145632 0.0000000 2.8534892 18 Se 2.6407342 0.0000000 -1.3526553 -0.0000000 3.0297924 0.0000000 -0.7145632 0.0000000 2.8534892 19 Se 2.5852742 0.0000000 0.2432940 -0.0000000 2.9963059 0.0000000 0.4701805 0.0000000 1.9459520 20 Se 3.5538213 0.0000000 -0.5943639 -0.0000000 3.1878771 0.0000000 -0.7486622 0.0000000 2.6813906 21 Se 2.6407342 0.0000000 -1.3526553 -0.0000000 3.0297924 0.0000000 -0.7145632 0.0000000 2.8534892 22 Se 3.5538213 0.0000000 -0.5943639 -0.0000000 3.1878771 0.0000000 -0.7486622 0.0000000 2.6813906 23 Se 2.5852742 0.0000000 -0.2432940 -0.0000000 2.9963059 0.0000000 -0.4701805 0.0000000 1.9459520 24 Se 3.5538213 0.0000000 0.5943639 -0.0000000 3.1878771 0.0000000 0.7486622 0.0000000 2.6813906 25 Cl -1.4247001 0.0000000 -0.0728500 -0.0000000 -1.2357943 0.0000000 -0.0280999 0.0000000 -1.1684034 26 Cl -1.3391503 0.0000000 -0.2410617 -0.0000000 -1.6853336 0.0000000 -0.2648318 0.0000000 -1.1635394 27 Cl -1.3391503 0.0000000 -0.2410617 -0.0000000 -1.6853336 0.0000000 -0.2648318 0.0000000 -1.1635394 28 Cl -1.4247001 0.0000000 -0.0728500 -0.0000000 -1.2357943 0.0000000 -0.0280999 0.0000000 -1.1684034 29 Cl -1.3391503 0.0000000 0.2410617 -0.0000000 -1.6853336 0.0000000 0.2648318 0.0000000 -1.1635394 30 Cl -1.4247001 0.0000000 0.0728500 -0.0000000 -1.2357943 0.0000000 0.0280999 0.0000000 -1.1684034 31 Cl -1.4247001 0.0000000 0.0728500 -0.0000000 -1.2357943 0.0000000 0.0280999 0.0000000 -1.1684034 32 Cl -1.3391503 0.0000000 0.2410617 -0.0000000 -1.6853336 0.0000000 0.2648318 0.0000000 -1.1635394 33 O -1.3142428 0.2188463 0.2074956 -0.2327560 -1.9679344 -0.6268797 -0.1172078 -0.4931684 -1.7875181 34 O -1.7659870 0.4189648 -0.0924881 0.6467520 -2.0247142 -0.2387032 -0.2369707 0.2084113 -1.2177496 35 O -1.7659870 0.4189648 0.0924881 0.6467520 -2.0247142 0.2387032 0.2369707 -0.2084113 -1.2177496 36 O -1.3142428 0.2188463 0.2074956 -0.2327560 -1.9679344 -0.6268797 -0.1172078 -0.4931684 -1.7875181 37 O -1.3142428 0.2188463 -0.2074956 -0.2327560 -1.9679344 0.6268797 0.1172078 0.4931684 -1.7875181 38 O -1.3142428 -0.2188463 -0.2074956 0.2327560 -1.9679344 -0.6268797 0.1172078 -0.4931684 -1.7875181 39 O -1.7659870 0.4189648 -0.0924881 0.6467520 -2.0247142 -0.2387032 -0.2369707 0.2084113 -1.2177496 40 O -1.3142428 -0.2188463 0.2074956 0.2327560 -1.9679344 0.6268797 -0.1172078 0.4931684 -1.7875181 41 O -1.7007788 -0.4388256 0.2506078 -0.6771952 -2.1279826 0.2965758 -0.1870721 -0.1463082 -1.3078585 42 O -1.3142428 -0.2188463 0.2074956 0.2327560 -1.9679344 0.6268797 -0.1172078 0.4931684 -1.7875181 43 O -1.3142428 -0.2188463 -0.2074956 0.2327560 -1.9679344 -0.6268797 0.1172078 -0.4931684 -1.7875181 44 O -1.7007788 0.4388256 0.2506078 0.6771952 -2.1279826 -0.2965758 -0.1870721 0.1463082 -1.3078585 45 O -1.7007788 -0.4388256 0.2506078 -0.6771952 -2.1279826 0.2965758 -0.1870721 -0.1463082 -1.3078585 46 O -1.6754703 0.0000000 -0.9985514 -0.0000000 -1.2722596 0.0000000 -0.7007988 0.0000000 -2.1587114 47 O -2.4735560 0.0000000 1.5881883 -0.0000000 -1.0485627 0.0000000 1.2128477 0.0000000 -2.2489982 48 O -1.7007788 -0.4388256 -0.2506078 -0.6771952 -2.1279826 -0.2965758 0.1870721 0.1463082 -1.3078585 49 O -1.7007788 -0.4388256 -0.2506078 -0.6771952 -2.1279826 -0.2965758 0.1870721 0.1463082 -1.3078585 50 O -2.4735560 0.0000000 -1.5881883 -0.0000000 -1.0485627 0.0000000 -1.2128477 0.0000000 -2.2489982 51 O -1.7007788 0.4388256 -0.2506078 0.6771952 -2.1279826 0.2965758 0.1870721 -0.1463082 -1.3078585 52 O -2.4735560 0.0000000 1.5881883 -0.0000000 -1.0485627 0.0000000 1.2128477 0.0000000 -2.2489982 53 O -1.7659870 -0.4189648 -0.0924881 -0.6467520 -2.0247142 0.2387032 -0.2369707 -0.2084113 -1.2177496 54 O -1.7659870 -0.4189648 0.0924881 -0.6467520 -2.0247142 -0.2387032 0.2369707 0.2084113 -1.2177496 55 O -1.6754703 0.0000000 -0.9985514 -0.0000000 -1.2722596 0.0000000 -0.7007988 0.0000000 -2.1587114 56 O -1.3142428 0.2188463 -0.2074956 -0.2327560 -1.9679344 0.6268797 0.1172078 0.4931684 -1.7875181 57 O -2.4735560 0.0000000 -1.5881883 -0.0000000 -1.0485627 0.0000000 -1.2128477 0.0000000 -2.2489982 58 O -1.7659870 0.4189648 0.0924881 0.6467520 -2.0247142 0.2387032 0.2369707 -0.2084113 -1.2177496 59 O -1.7007788 0.4388256 -0.2506078 0.6771952 -2.1279826 0.2965758 0.1870721 -0.1463082 -1.3078585 60 O -1.7007788 0.4388256 0.2506078 0.6771952 -2.1279826 -0.2965758 -0.1870721 0.1463082 -1.3078585 61 O -1.7659870 -0.4189648 -0.0924881 -0.6467520 -2.0247142 0.2387032 -0.2369707 -0.2084113 -1.2177496 62 O -1.7659870 -0.4189648 0.0924881 -0.6467520 -2.0247142 -0.2387032 0.2369707 0.2084113 -1.2177496 63 O -1.6754703 0.0000000 0.9985514 -0.0000000 -1.2722596 0.0000000 0.7007988 0.0000000 -2.1587114 64 O -1.6754703 0.0000000 0.9985514 -0.0000000 -1.2722596 0.0000000 0.7007988 0.0000000 -2.1587114 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 9 3 ] 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: 0.40, Number of G-points: 297, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 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 0.742 ( 0.000 0.000 0.000) 0.000 1.072 ( 0.000 0.000 0.000) 0.000 1.320 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.501 ( 0.000 0.000 0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.370 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.498 ( 0.000 0.000 0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.714 ( 0.000 0.000 0.000) 0.000 4.800 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 4.975 ( 0.000 0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.194 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 5.276 ( 0.000 0.000 0.000) 0.000 5.341 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.605 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.616 ( 0.000 0.000 0.000) 0.000 5.666 ( 0.000 0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 6.069 ( 0.000 0.000 0.000) 0.000 6.076 ( 0.000 0.000 0.000) 0.000 6.171 ( 0.000 0.000 0.000) 0.000 6.228 ( 0.000 0.000 0.000) 0.000 6.241 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.528 ( 0.000 0.000 0.000) 0.000 6.612 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 6.870 ( 0.000 0.000 0.000) 0.000 6.913 ( 0.000 0.000 0.000) 0.000 6.991 ( 0.000 0.000 0.000) 0.000 8.829 ( 0.000 0.000 0.000) 0.000 8.904 ( 0.000 0.000 0.000) 0.000 9.116 ( 0.000 0.000 0.000) 0.000 9.160 ( 0.000 0.000 0.000) 0.000 9.376 ( 0.000 0.000 0.000) 0.000 9.381 ( 0.000 0.000 0.000) 0.000 9.575 ( 0.000 0.000 0.000) 0.000 9.591 ( 0.000 0.000 0.000) 0.000 9.857 ( 0.000 0.000 0.000) 0.000 9.858 ( 0.000 0.000 0.000) 0.000 10.355 ( 0.000 0.000 0.000) 0.000 10.357 ( 0.000 0.000 0.000) 0.000 10.577 ( 0.000 0.000 0.000) 0.000 10.589 ( 0.000 0.000 0.000) 0.000 10.829 ( 0.000 0.000 0.000) 0.000 10.853 ( 0.000 0.000 0.000) 0.000 10.864 ( 0.000 0.000 0.000) 0.000 10.872 ( 0.000 0.000 0.000) 0.000 11.074 ( 0.000 0.000 0.000) 0.000 11.085 ( 0.000 0.000 0.000) 0.000 11.120 ( 0.000 0.000 0.000) 0.000 11.360 ( 0.000 0.000 0.000) 0.000 11.415 ( 0.000 0.000 0.000) 0.000 11.541 ( 0.000 0.000 0.000) 0.000 11.891 ( 0.000 0.000 0.000) 0.000 12.210 ( 0.000 0.000 0.000) 0.000 12.211 ( 0.000 0.000 0.000) 0.000 12.249 ( 0.000 0.000 0.000) 0.000 12.645 ( 0.000 0.000 0.000) 0.000 12.782 ( 0.000 0.000 0.000) 0.000 12.825 ( 0.000 0.000 0.000) 0.000 12.894 ( 0.000 0.000 0.000) 0.000 13.054 ( 0.000 0.000 0.000) 0.000 13.481 ( 0.000 0.000 0.000) 0.000 13.659 ( 0.000 0.000 0.000) 0.000 13.716 ( 0.000 0.000 0.000) 0.000 15.715 ( 0.000 0.000 0.000) 0.000 15.736 ( 0.000 0.000 0.000) 0.000 15.949 ( 0.000 0.000 0.000) 0.000 16.051 ( 0.000 0.000 0.000) 0.000 17.974 ( 0.000 0.000 0.000) 0.000 18.016 ( 0.000 0.000 0.000) 0.000 18.891 ( 0.000 0.000 0.000) 0.000 19.448 ( 0.000 0.000 0.000) 0.000 20.275 ( 0.000 0.000 0.000) 0.000 20.275 ( 0.000 0.000 0.000) 0.000 20.583 ( 0.000 0.000 0.000) 0.000 20.586 ( 0.000 0.000 0.000) 0.000 21.978 ( 0.000 0.000 0.000) 0.000 22.083 ( 0.000 0.000 0.000) 0.000 22.146 ( 0.000 0.000 0.000) 0.000 22.187 ( 0.000 0.000 0.000) 0.000 22.268 ( 0.000 0.000 0.000) 0.000 22.274 ( 0.000 0.000 0.000) 0.000 22.275 ( 0.000 0.000 0.000) 0.000 22.277 ( 0.000 0.000 0.000) 0.000 23.307 ( 0.000 0.000 0.000) 0.000 23.308 ( 0.000 0.000 0.000) 0.000 23.311 ( 0.000 0.000 0.000) 0.000 23.314 ( 0.000 0.000 0.000) 0.000 23.580 ( 0.000 0.000 0.000) 0.000 23.640 ( 0.000 0.000 0.000) 0.000 23.847 ( 0.000 0.000 0.000) 0.000 23.882 ( 0.000 0.000 0.000) 0.000 24.642 ( 0.000 0.000 0.000) 0.000 24.682 ( 0.000 0.000 0.000) 0.000 24.705 ( 0.000 0.000 0.000) 0.000 24.726 ( 0.000 0.000 0.000) 0.000 25.255 ( 0.000 0.000 0.000) 0.000 25.288 ( 0.000 0.000 0.000) 0.000 25.322 ( 0.000 0.000 0.000) 0.000 25.356 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 20.291 0.000 0.000) 20.291 0.522 ( 23.551 0.000 0.000) 23.551 0.801 ( 3.845 0.000 0.000) 3.845 0.828 ( 34.420 0.000 0.000) 34.420 1.024 ( -18.761 0.000 0.000) 18.761 1.086 ( -13.715 0.000 0.000) 13.715 1.161 ( 7.728 0.000 0.000) 7.728 1.339 ( 2.465 0.000 0.000) 2.465 1.374 ( -8.808 0.000 0.000) 8.808 1.410 ( 3.048 0.000 0.000) 3.048 1.498 ( 1.311 0.000 0.000) 1.311 1.545 ( 1.099 0.000 0.000) 1.099 1.680 ( -3.372 0.000 0.000) 3.372 1.775 ( -8.397 0.000 0.000) 8.397 1.802 ( -12.481 0.000 0.000) 12.481 1.824 ( -5.100 0.000 0.000) 5.100 1.843 ( 2.910 0.000 0.000) 2.910 1.850 ( -0.384 0.000 0.000) 0.384 1.933 ( -4.765 0.000 0.000) 4.765 2.000 ( -1.814 0.000 0.000) 1.814 2.146 ( 0.219 0.000 0.000) 0.219 2.172 ( -0.542 0.000 0.000) 0.542 2.238 ( 1.917 0.000 0.000) 1.917 2.252 ( 2.858 0.000 0.000) 2.858 2.283 ( -0.773 0.000 0.000) 0.773 2.287 ( 3.159 0.000 0.000) 3.159 2.324 ( 3.753 0.000 0.000) 3.753 2.341 ( -1.888 0.000 0.000) 1.888 2.408 ( -3.370 0.000 0.000) 3.370 2.418 ( 5.860 0.000 0.000) 5.860 2.478 ( -5.388 0.000 0.000) 5.388 2.485 ( 1.281 0.000 0.000) 1.281 2.502 ( -1.691 0.000 0.000) 1.691 2.507 ( 3.632 0.000 0.000) 3.632 2.543 ( 3.513 0.000 0.000) 3.513 2.572 ( 1.441 0.000 0.000) 1.441 2.656 ( 0.271 0.000 0.000) 0.271 2.687 ( -2.018 0.000 0.000) 2.018 2.701 ( -1.773 0.000 0.000) 1.773 2.703 ( -3.678 0.000 0.000) 3.678 2.826 ( 0.050 0.000 0.000) 0.050 2.947 ( -5.397 0.000 0.000) 5.397 2.983 ( 7.189 0.000 0.000) 7.189 3.053 ( -2.461 0.000 0.000) 2.461 3.106 ( 1.877 0.000 0.000) 1.877 3.161 ( 5.748 0.000 0.000) 5.748 3.194 ( 13.947 0.000 0.000) 13.947 3.226 ( -4.503 0.000 0.000) 4.503 3.276 ( -1.500 0.000 0.000) 1.500 3.286 ( 3.374 0.000 0.000) 3.374 3.287 ( -1.385 0.000 0.000) 1.385 3.421 ( -2.851 0.000 0.000) 2.851 3.448 ( 2.461 0.000 0.000) 2.461 3.482 ( -1.946 0.000 0.000) 1.946 3.489 ( -0.625 0.000 0.000) 0.625 3.578 ( 1.172 0.000 0.000) 1.172 3.591 ( -6.710 0.000 0.000) 6.710 3.631 ( -4.815 0.000 0.000) 4.815 3.661 ( 0.106 0.000 0.000) 0.106 3.697 ( -4.222 0.000 0.000) 4.222 3.730 ( -0.776 0.000 0.000) 0.776 3.736 ( 2.991 0.000 0.000) 2.991 3.770 ( -1.369 0.000 0.000) 1.369 3.777 ( -4.599 0.000 0.000) 4.599 3.827 ( 2.848 0.000 0.000) 2.848 3.837 ( -4.572 0.000 0.000) 4.572 3.920 ( -0.267 0.000 0.000) 0.267 3.942 ( -3.029 0.000 0.000) 3.029 3.966 ( -4.729 0.000 0.000) 4.729 4.008 ( 3.133 0.000 0.000) 3.133 4.028 ( -1.862 0.000 0.000) 1.862 4.176 ( 1.584 0.000 0.000) 1.584 4.185 ( -5.522 0.000 0.000) 5.522 4.255 ( 3.736 0.000 0.000) 3.736 4.291 ( 3.078 0.000 0.000) 3.078 4.343 ( 0.620 0.000 0.000) 0.620 4.426 ( -2.931 0.000 0.000) 2.931 4.431 ( -0.292 0.000 0.000) 0.292 4.458 ( -1.632 0.000 0.000) 1.632 4.462 ( 5.714 0.000 0.000) 5.714 4.547 ( 1.602 0.000 0.000) 1.602 4.563 ( -0.411 0.000 0.000) 0.411 4.573 ( -4.309 0.000 0.000) 4.309 4.592 ( 7.652 0.000 0.000) 7.652 4.688 ( -0.887 0.000 0.000) 0.887 4.724 ( 1.131 0.000 0.000) 1.131 4.813 ( -1.249 0.000 0.000) 1.249 4.827 ( 2.399 0.000 0.000) 2.399 4.845 ( 0.147 0.000 0.000) 0.147 4.920 ( -2.496 0.000 0.000) 2.496 4.952 ( -2.100 0.000 0.000) 2.100 4.980 ( -4.825 0.000 0.000) 4.825 5.059 ( 1.744 0.000 0.000) 1.744 5.069 ( 2.908 0.000 0.000) 2.908 5.132 ( 2.524 0.000 0.000) 2.524 5.214 ( 2.706 0.000 0.000) 2.706 5.254 ( -1.965 0.000 0.000) 1.965 5.262 ( -0.152 0.000 0.000) 0.152 5.289 ( 5.718 0.000 0.000) 5.718 5.404 ( 3.316 0.000 0.000) 3.316 5.551 ( 2.165 0.000 0.000) 2.165 5.610 ( 0.428 0.000 0.000) 0.428 5.614 ( 0.322 0.000 0.000) 0.322 5.647 ( 2.405 0.000 0.000) 2.405 5.676 ( 1.224 0.000 0.000) 1.224 5.766 ( 0.305 0.000 0.000) 0.305 5.795 ( -4.957 0.000 0.000) 4.957 5.797 ( -0.866 0.000 0.000) 0.866 6.071 ( 0.178 0.000 0.000) 0.178 6.075 ( -0.018 0.000 0.000) 0.018 6.187 ( 1.704 0.000 0.000) 1.704 6.219 ( -0.620 0.000 0.000) 0.620 6.235 ( -0.310 0.000 0.000) 0.310 6.482 ( -10.289 0.000 0.000) 10.289 6.522 ( 0.019 0.000 0.000) 0.019 6.527 ( -0.139 0.000 0.000) 0.139 6.786 ( 1.618 0.000 0.000) 1.618 6.883 ( 1.176 0.000 0.000) 1.176 6.888 ( -2.160 0.000 0.000) 2.160 6.968 ( -1.953 0.000 0.000) 1.953 8.911 ( 6.942 0.000 0.000) 6.942 8.985 ( 7.376 0.000 0.000) 7.376 9.243 ( -2.264 0.000 0.000) 2.264 9.392 ( -5.853 0.000 0.000) 5.853 9.439 ( 5.543 0.000 0.000) 5.543 9.444 ( 5.581 0.000 0.000) 5.581 9.707 ( 19.903 0.000 0.000) 19.903 9.770 ( -7.083 0.000 0.000) 7.083 9.773 ( -6.985 0.000 0.000) 6.985 10.409 ( 4.145 0.000 0.000) 4.145 10.410 ( 4.067 0.000 0.000) 4.067 10.558 ( -1.837 0.000 0.000) 1.837 10.566 ( -2.119 0.000 0.000) 2.119 10.649 ( 5.681 0.000 0.000) 5.681 10.689 ( -15.020 0.000 0.000) 15.020 10.832 ( 0.221 0.000 0.000) 0.221 10.848 ( -0.395 0.000 0.000) 0.395 10.852 ( -1.999 0.000 0.000) 1.999 11.076 ( 0.109 0.000 0.000) 0.109 11.083 ( -0.160 0.000 0.000) 0.160 11.172 ( 3.764 0.000 0.000) 3.764 11.334 ( -2.448 0.000 0.000) 2.448 11.436 ( -0.242 0.000 0.000) 0.242 11.517 ( -2.206 0.000 0.000) 2.206 11.906 ( 1.516 0.000 0.000) 1.516 12.126 ( -8.751 0.000 0.000) 8.751 12.237 ( 2.421 0.000 0.000) 2.421 12.411 ( -4.927 0.000 0.000) 4.927 12.704 ( 3.621 0.000 0.000) 3.621 12.775 ( -0.385 0.000 0.000) 0.385 12.901 ( 0.261 0.000 0.000) 0.261 12.917 ( -0.856 0.000 0.000) 0.856 13.137 ( 6.240 0.000 0.000) 6.240 13.420 ( -5.833 0.000 0.000) 5.833 13.667 ( 0.794 0.000 0.000) 0.794 13.712 ( -0.588 0.000 0.000) 0.588 15.819 ( 6.345 0.000 0.000) 6.345 15.949 ( 0.117 0.000 0.000) 0.117 15.969 ( -0.515 0.000 0.000) 0.515 16.030 ( -2.141 0.000 0.000) 2.141 18.195 ( 15.578 0.000 0.000) 15.578 18.561 ( 6.142 0.000 0.000) 6.142 18.823 ( -6.280 0.000 0.000) 6.280 19.195 ( -20.277 0.000 0.000) 20.277 20.275 ( 0.001 0.000 0.000) 0.001 20.275 ( -0.009 0.000 0.000) 0.009 20.583 ( 0.033 0.000 0.000) 0.033 20.585 ( -0.040 0.000 0.000) 0.040 21.973 ( -0.375 0.000 0.000) 0.375 21.988 ( -2.762 0.000 0.000) 2.762 22.269 ( 0.050 0.000 0.000) 0.050 22.273 ( -0.088 0.000 0.000) 0.088 22.276 ( 0.060 0.000 0.000) 0.060 22.277 ( 0.015 0.000 0.000) 0.015 22.420 ( 13.421 0.000 0.000) 13.421 22.844 ( -5.759 0.000 0.000) 5.759 23.307 ( 0.047 0.000 0.000) 0.047 23.309 ( 0.069 0.000 0.000) 0.069 23.310 ( -0.053 0.000 0.000) 0.053 23.313 ( -0.088 0.000 0.000) 0.088 23.594 ( 1.141 0.000 0.000) 1.141 23.634 ( -0.510 0.000 0.000) 0.510 23.853 ( 0.570 0.000 0.000) 0.570 23.886 ( -0.502 0.000 0.000) 0.502 24.653 ( 0.837 0.000 0.000) 0.837 24.669 ( -0.870 0.000 0.000) 0.870 24.709 ( -0.192 0.000 0.000) 0.192 24.710 ( -1.162 0.000 0.000) 1.162 25.272 ( 1.345 0.000 0.000) 1.345 25.317 ( -0.481 0.000 0.000) 0.481 25.368 ( 0.854 0.000 0.000) 0.854 25.388 ( -0.036 0.000 0.000) 0.036 ======================= Grid point 2 (3/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -7.163 0.000 0.000) 7.163 0.795 ( 7.163 0.000 0.000) 7.163 0.815 ( -3.862 0.000 0.000) 3.862 0.815 ( 3.862 0.000 0.000) 3.862 1.016 ( -19.106 0.000 0.000) 19.106 1.016 ( 19.106 0.000 0.000) 19.106 1.360 ( -9.283 0.000 0.000) 9.283 1.360 ( 9.283 0.000 0.000) 9.283 1.467 ( -10.268 0.000 0.000) 10.268 1.467 ( 10.268 0.000 0.000) 10.268 1.517 ( -2.863 0.000 0.000) 2.863 1.517 ( 2.863 0.000 0.000) 2.863 1.603 ( -12.742 0.000 0.000) 12.742 1.603 ( 12.742 0.000 0.000) 12.742 1.662 ( -3.569 0.000 0.000) 3.569 1.662 ( 3.569 0.000 0.000) 3.569 1.786 ( -3.558 0.000 0.000) 3.558 1.786 ( 3.558 0.000 0.000) 3.558 1.946 ( -2.848 0.000 0.000) 2.848 1.946 ( 2.848 0.000 0.000) 2.848 2.155 ( -0.484 0.000 0.000) 0.484 2.155 ( 0.484 0.000 0.000) 0.484 2.292 ( -2.185 0.000 0.000) 2.185 2.292 ( 2.185 0.000 0.000) 2.185 2.299 ( -2.720 0.000 0.000) 2.720 2.299 ( 2.720 0.000 0.000) 2.720 2.314 ( -3.117 0.000 0.000) 3.117 2.314 ( 3.117 0.000 0.000) 3.117 2.374 ( -2.229 0.000 0.000) 2.229 2.374 ( 2.229 0.000 0.000) 2.229 2.502 ( -0.483 0.000 0.000) 0.483 2.502 ( 0.483 0.000 0.000) 0.483 2.555 ( -8.389 0.000 0.000) 8.389 2.555 ( 8.389 0.000 0.000) 8.389 2.622 ( -3.452 0.000 0.000) 3.452 2.622 ( 3.452 0.000 0.000) 3.452 2.670 ( -0.470 0.000 0.000) 0.470 2.670 ( 0.470 0.000 0.000) 0.470 2.681 ( -0.740 0.000 0.000) 0.740 2.681 ( 0.740 0.000 0.000) 0.740 2.779 ( -2.189 0.000 0.000) 2.189 2.779 ( 2.189 0.000 0.000) 2.189 3.065 ( -0.984 0.000 0.000) 0.984 3.065 ( 0.984 0.000 0.000) 0.984 3.180 ( -4.307 0.000 0.000) 4.307 3.180 ( 4.307 0.000 0.000) 4.307 3.270 ( -9.469 0.000 0.000) 9.469 3.270 ( 9.469 0.000 0.000) 9.469 3.272 ( -4.150 0.000 0.000) 4.150 3.272 ( 4.150 0.000 0.000) 4.150 3.364 ( -7.456 0.000 0.000) 7.456 3.364 ( 7.456 0.000 0.000) 7.456 3.474 ( -8.252 0.000 0.000) 8.252 3.474 ( 8.252 0.000 0.000) 8.252 3.518 ( -1.416 0.000 0.000) 1.416 3.518 ( 1.416 0.000 0.000) 1.416 3.570 ( -4.617 0.000 0.000) 4.617 3.570 ( 4.617 0.000 0.000) 4.617 3.608 ( -2.686 0.000 0.000) 2.686 3.608 ( 2.686 0.000 0.000) 2.686 3.723 ( -1.511 0.000 0.000) 1.511 3.723 ( 1.511 0.000 0.000) 1.511 3.733 ( -1.133 0.000 0.000) 1.133 3.733 ( 1.133 0.000 0.000) 1.133 3.851 ( -3.944 0.000 0.000) 3.944 3.851 ( 3.944 0.000 0.000) 3.944 3.894 ( -1.803 0.000 0.000) 1.803 3.894 ( 1.803 0.000 0.000) 1.803 3.966 ( -3.425 0.000 0.000) 3.425 3.966 ( 3.425 0.000 0.000) 3.425 4.095 ( -3.840 0.000 0.000) 3.840 4.095 ( 3.840 0.000 0.000) 3.840 4.238 ( -3.868 0.000 0.000) 3.868 4.238 ( 3.868 0.000 0.000) 3.868 4.358 ( -0.260 0.000 0.000) 0.260 4.358 ( 0.260 0.000 0.000) 0.260 4.395 ( -2.399 0.000 0.000) 2.399 4.395 ( 2.399 0.000 0.000) 2.399 4.472 ( -3.612 0.000 0.000) 3.612 4.472 ( 3.612 0.000 0.000) 3.612 4.563 ( -0.023 0.000 0.000) 0.023 4.563 ( 0.023 0.000 0.000) 0.023 4.591 ( -4.320 0.000 0.000) 4.320 4.591 ( 4.320 0.000 0.000) 4.320 4.738 ( -0.265 0.000 0.000) 0.265 4.738 ( 0.265 0.000 0.000) 0.265 4.839 ( -4.561 0.000 0.000) 4.561 4.839 ( 4.561 0.000 0.000) 4.561 4.877 ( -0.295 0.000 0.000) 0.295 4.877 ( 0.295 0.000 0.000) 0.295 4.891 ( -3.232 0.000 0.000) 3.232 4.891 ( 3.232 0.000 0.000) 3.232 5.096 ( -0.609 0.000 0.000) 0.609 5.096 ( 0.609 0.000 0.000) 0.609 5.197 ( -3.126 0.000 0.000) 3.126 5.197 ( 3.126 0.000 0.000) 3.126 5.256 ( -0.932 0.000 0.000) 0.932 5.256 ( 0.932 0.000 0.000) 0.932 5.396 ( -3.603 0.000 0.000) 3.603 5.396 ( 3.603 0.000 0.000) 3.603 5.617 ( -0.102 0.000 0.000) 0.102 5.617 ( 0.102 0.000 0.000) 0.102 5.653 ( -6.333 0.000 0.000) 6.333 5.653 ( 6.333 0.000 0.000) 6.333 5.693 ( -0.146 0.000 0.000) 0.146 5.693 ( 0.146 0.000 0.000) 0.146 5.778 ( -0.768 0.000 0.000) 0.768 5.778 ( 0.768 0.000 0.000) 0.768 6.074 ( -0.085 0.000 0.000) 0.085 6.074 ( 0.085 0.000 0.000) 0.085 6.212 ( -0.051 0.000 0.000) 0.051 6.212 ( 0.051 0.000 0.000) 0.051 6.290 ( -6.526 0.000 0.000) 6.526 6.290 ( 6.526 0.000 0.000) 6.526 6.523 ( -0.135 0.000 0.000) 0.135 6.523 ( 0.135 0.000 0.000) 0.135 6.833 ( -2.601 0.000 0.000) 2.601 6.833 ( 2.601 0.000 0.000) 2.601 6.920 ( -2.180 0.000 0.000) 2.180 6.920 ( 2.180 0.000 0.000) 2.180 9.092 ( -9.033 0.000 0.000) 9.033 9.092 ( 9.033 0.000 0.000) 9.033 9.193 ( -10.867 0.000 0.000) 10.867 9.193 ( 10.867 0.000 0.000) 10.867 9.595 ( -8.361 0.000 0.000) 8.361 9.595 ( 8.361 0.000 0.000) 8.361 9.600 ( -8.290 0.000 0.000) 8.290 9.600 ( 8.290 0.000 0.000) 8.290 10.249 ( -25.034 0.000 0.000) 25.034 10.249 ( 25.034 0.000 0.000) 25.034 10.498 ( -3.632 0.000 0.000) 3.632 10.498 ( 3.632 0.000 0.000) 3.632 10.500 ( -3.905 0.000 0.000) 3.905 10.500 ( 3.905 0.000 0.000) 3.905 10.776 ( -5.178 0.000 0.000) 5.178 10.776 ( 5.178 0.000 0.000) 5.178 10.839 ( -0.425 0.000 0.000) 0.425 10.839 ( 0.425 0.000 0.000) 0.425 11.079 ( -0.189 0.000 0.000) 0.189 11.079 ( 0.189 0.000 0.000) 0.189 11.260 ( -4.106 0.000 0.000) 4.106 11.260 ( 4.106 0.000 0.000) 4.106 11.459 ( -2.444 0.000 0.000) 2.444 11.459 ( 2.444 0.000 0.000) 2.444 11.970 ( -4.926 0.000 0.000) 4.926 11.970 ( 4.926 0.000 0.000) 4.926 12.309 ( -4.228 0.000 0.000) 4.228 12.309 ( 4.228 0.000 0.000) 4.228 12.760 ( -1.400 0.000 0.000) 1.400 12.760 ( 1.400 0.000 0.000) 1.400 12.904 ( -0.240 0.000 0.000) 0.240 12.904 ( 0.240 0.000 0.000) 0.240 13.280 ( -6.759 0.000 0.000) 6.759 13.280 ( 6.759 0.000 0.000) 6.759 13.691 ( -1.219 0.000 0.000) 1.219 13.691 ( 1.219 0.000 0.000) 1.219 15.948 ( -3.705 0.000 0.000) 3.705 15.948 ( 3.705 0.000 0.000) 3.705 15.960 ( -0.937 0.000 0.000) 0.937 15.960 ( 0.937 0.000 0.000) 0.937 18.594 ( -17.254 0.000 0.000) 17.254 18.594 ( 17.254 0.000 0.000) 17.254 18.763 ( -14.596 0.000 0.000) 14.596 18.763 ( 14.596 0.000 0.000) 14.596 20.275 ( -0.007 0.000 0.000) 0.007 20.275 ( 0.007 0.000 0.000) 0.007 20.584 ( -0.052 0.000 0.000) 0.052 20.584 ( 0.052 0.000 0.000) 0.052 21.966 ( -0.073 0.000 0.000) 0.073 21.966 ( 0.073 0.000 0.000) 0.073 22.271 ( -0.087 0.000 0.000) 0.087 22.271 ( 0.087 0.000 0.000) 0.087 22.277 ( -0.043 0.000 0.000) 0.043 22.277 ( 0.043 0.000 0.000) 0.043 22.675 ( -9.855 0.000 0.000) 9.855 22.675 ( 9.855 0.000 0.000) 9.855 23.309 ( -0.072 0.000 0.000) 0.072 23.309 ( 0.072 0.000 0.000) 0.072 23.311 ( -0.110 0.000 0.000) 0.110 23.311 ( 0.110 0.000 0.000) 0.110 23.618 ( -0.967 0.000 0.000) 0.967 23.618 ( 0.967 0.000 0.000) 0.967 23.870 ( -0.904 0.000 0.000) 0.904 23.870 ( 0.904 0.000 0.000) 0.904 24.663 ( -0.083 0.000 0.000) 0.083 24.663 ( 0.083 0.000 0.000) 0.083 24.698 ( -0.412 0.000 0.000) 0.412 24.698 ( 0.412 0.000 0.000) 0.412 25.300 ( -1.097 0.000 0.000) 1.097 25.300 ( 1.097 0.000 0.000) 1.097 25.383 ( -0.490 0.000 0.000) 0.490 25.383 ( 0.490 0.000 0.000) 0.490 ======================= Grid point 5 (4/30) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.000 24.951 0.000) 24.951 0.480 ( 0.000 23.915 0.000) 23.915 0.908 ( 0.000 39.306 0.000) 39.306 1.058 ( 0.000 21.118 0.000) 21.118 1.198 ( 0.000 -2.647 0.000) 2.647 1.337 ( 0.000 11.320 0.000) 11.320 1.386 ( 0.000 8.745 0.000) 8.745 1.397 ( 0.000 2.928 0.000) 2.928 1.465 ( 0.000 7.093 0.000) 7.093 1.524 ( 0.000 0.879 0.000) 0.879 1.609 ( 0.000 15.654 0.000) 15.654 1.613 ( 0.000 2.665 0.000) 2.665 1.650 ( 0.000 12.830 0.000) 12.830 1.859 ( 0.000 11.402 0.000) 11.402 1.935 ( 0.000 -6.812 0.000) 6.812 1.940 ( 0.000 4.164 0.000) 4.164 1.941 ( 0.000 4.334 0.000) 4.334 2.081 ( 0.000 4.832 0.000) 4.832 2.122 ( 0.000 3.684 0.000) 3.684 2.171 ( 0.000 -0.980 0.000) 0.980 2.184 ( 0.000 7.072 0.000) 7.072 2.202 ( 0.000 7.057 0.000) 7.057 2.209 ( 0.000 7.531 0.000) 7.531 2.248 ( 0.000 3.797 0.000) 3.797 2.335 ( 0.000 1.506 0.000) 1.506 2.340 ( 0.000 5.841 0.000) 5.841 2.360 ( 0.000 5.629 0.000) 5.629 2.399 ( 0.000 5.631 0.000) 5.631 2.444 ( 0.000 6.375 0.000) 6.375 2.485 ( 0.000 6.919 0.000) 6.919 2.522 ( 0.000 2.784 0.000) 2.784 2.599 ( 0.000 4.351 0.000) 4.351 2.624 ( 0.000 3.490 0.000) 3.490 2.628 ( 0.000 0.987 0.000) 0.987 2.640 ( 0.000 0.305 0.000) 0.305 2.653 ( 0.000 5.505 0.000) 5.505 2.681 ( 0.000 13.072 0.000) 13.072 2.741 ( 0.000 5.440 0.000) 5.440 2.744 ( 0.000 2.090 0.000) 2.090 2.800 ( 0.000 4.395 0.000) 4.395 2.859 ( 0.000 9.959 0.000) 9.959 2.911 ( 0.000 -3.200 0.000) 3.200 2.918 ( 0.000 2.936 0.000) 2.936 2.994 ( 0.000 -1.500 0.000) 1.500 3.045 ( 0.000 -1.913 0.000) 1.913 3.157 ( 0.000 4.589 0.000) 4.589 3.179 ( 0.000 7.099 0.000) 7.099 3.218 ( 0.000 -4.904 0.000) 4.904 3.297 ( 0.000 -1.624 0.000) 1.624 3.336 ( 0.000 -5.657 0.000) 5.657 3.376 ( 0.000 -5.570 0.000) 5.570 3.380 ( 0.000 0.949 0.000) 0.949 3.384 ( 0.000 2.682 0.000) 2.682 3.434 ( 0.000 -2.690 0.000) 2.690 3.459 ( 0.000 -6.917 0.000) 6.917 3.473 ( 0.000 -1.605 0.000) 1.605 3.521 ( 0.000 -1.533 0.000) 1.533 3.605 ( 0.000 2.228 0.000) 2.228 3.609 ( 0.000 -0.934 0.000) 0.934 3.638 ( 0.000 0.160 0.000) 0.160 3.724 ( 0.000 -3.674 0.000) 3.674 3.760 ( 0.000 1.165 0.000) 1.165 3.762 ( 0.000 -2.318 0.000) 2.318 3.828 ( 0.000 2.806 0.000) 2.806 3.856 ( 0.000 -8.161 0.000) 8.161 3.886 ( 0.000 1.863 0.000) 1.863 3.932 ( 0.000 -2.807 0.000) 2.807 3.938 ( 0.000 -5.878 0.000) 5.878 3.992 ( 0.000 7.679 0.000) 7.679 4.028 ( 0.000 -2.427 0.000) 2.427 4.038 ( 0.000 6.220 0.000) 6.220 4.129 ( 0.000 -0.658 0.000) 0.658 4.170 ( 0.000 0.231 0.000) 0.231 4.325 ( 0.000 4.407 0.000) 4.407 4.340 ( 0.000 -0.454 0.000) 0.454 4.343 ( 0.000 -0.348 0.000) 0.348 4.383 ( 0.000 -2.597 0.000) 2.597 4.392 ( 0.000 3.182 0.000) 3.182 4.472 ( 0.000 -1.136 0.000) 1.136 4.503 ( 0.000 6.883 0.000) 6.883 4.572 ( 0.000 3.503 0.000) 3.503 4.622 ( 0.000 -4.200 0.000) 4.200 4.666 ( 0.000 -0.141 0.000) 0.141 4.668 ( 0.000 -1.873 0.000) 1.873 4.674 ( 0.000 8.508 0.000) 8.508 4.776 ( 0.000 3.388 0.000) 3.388 4.810 ( 0.000 -2.301 0.000) 2.301 4.833 ( 0.000 1.635 0.000) 1.635 4.858 ( 0.000 2.298 0.000) 2.298 4.901 ( 0.000 6.847 0.000) 6.847 4.923 ( 0.000 -3.768 0.000) 3.768 5.007 ( 0.000 -2.113 0.000) 2.113 5.010 ( 0.000 0.286 0.000) 0.286 5.068 ( 0.000 -2.168 0.000) 2.168 5.107 ( 0.000 -4.493 0.000) 4.493 5.189 ( 0.000 0.860 0.000) 0.860 5.304 ( 0.000 0.089 0.000) 0.089 5.337 ( 0.000 3.424 0.000) 3.424 5.372 ( 0.000 3.613 0.000) 3.613 5.429 ( 0.000 -4.324 0.000) 4.324 5.459 ( 0.000 -4.079 0.000) 4.079 5.472 ( 0.000 -0.636 0.000) 0.636 5.494 ( 0.000 -7.906 0.000) 7.906 5.641 ( 0.000 2.756 0.000) 2.756 5.765 ( 0.000 6.741 0.000) 6.741 5.846 ( 0.000 5.553 0.000) 5.553 5.854 ( 0.000 7.847 0.000) 7.847 5.904 ( 0.000 7.917 0.000) 7.917 6.093 ( 0.000 -5.864 0.000) 5.864 6.102 ( 0.000 1.071 0.000) 1.071 6.198 ( 0.000 -0.999 0.000) 0.999 6.311 ( 0.000 8.575 0.000) 8.575 6.395 ( 0.000 -9.923 0.000) 9.923 6.398 ( 0.000 9.576 0.000) 9.576 6.623 ( 0.000 8.411 0.000) 8.411 6.666 ( 0.000 5.745 0.000) 5.745 6.882 ( 0.000 10.573 0.000) 10.573 6.984 ( 0.000 10.321 0.000) 10.321 7.169 ( 0.000 13.492 0.000) 13.492 7.598 ( 0.000 1.567 0.000) 1.567 8.758 ( 0.000 -6.459 0.000) 6.459 8.813 ( 0.000 -8.076 0.000) 8.076 9.070 ( 0.000 -4.471 0.000) 4.471 9.122 ( 0.000 -3.845 0.000) 3.845 9.391 ( 0.000 0.499 0.000) 0.499 9.395 ( 0.000 1.538 0.000) 1.538 9.522 ( 0.000 -3.901 0.000) 3.901 9.533 ( 0.000 -4.474 0.000) 4.474 9.877 ( 0.000 1.979 0.000) 1.979 9.883 ( 0.000 2.264 0.000) 2.264 10.405 ( 0.000 4.392 0.000) 4.392 10.411 ( 0.000 4.501 0.000) 4.501 10.668 ( 0.000 6.550 0.000) 6.550 10.775 ( 0.000 7.280 0.000) 7.280 10.827 ( 0.000 -3.928 0.000) 3.928 10.840 ( 0.000 -2.119 0.000) 2.119 10.874 ( 0.000 4.014 0.000) 4.014 11.014 ( 0.000 2.102 0.000) 2.102 11.067 ( 0.000 -4.417 0.000) 4.417 11.127 ( 0.000 4.066 0.000) 4.066 11.128 ( 0.000 4.288 0.000) 4.288 11.358 ( 0.000 -0.030 0.000) 0.030 11.389 ( 0.000 -2.393 0.000) 2.393 11.492 ( 0.000 -4.609 0.000) 4.609 11.866 ( 0.000 -2.410 0.000) 2.410 12.150 ( 0.000 -8.812 0.000) 8.812 12.172 ( 0.000 -3.643 0.000) 3.643 12.175 ( 0.000 -3.522 0.000) 3.522 12.626 ( 0.000 -1.741 0.000) 1.741 12.745 ( 0.000 -3.481 0.000) 3.481 12.801 ( 0.000 -2.362 0.000) 2.362 12.860 ( 0.000 -3.266 0.000) 3.266 13.028 ( 0.000 -2.285 0.000) 2.285 13.380 ( 0.000 -8.827 0.000) 8.827 13.612 ( 0.000 -4.521 0.000) 4.521 13.668 ( 0.000 -4.689 0.000) 4.689 15.689 ( 0.000 -2.352 0.000) 2.352 15.713 ( 0.000 -2.152 0.000) 2.152 15.925 ( 0.000 -2.293 0.000) 2.293 16.002 ( 0.000 -4.336 0.000) 4.336 17.936 ( 0.000 -3.398 0.000) 3.398 17.980 ( 0.000 -3.336 0.000) 3.336 18.788 ( 0.000 -9.209 0.000) 9.209 19.205 ( 0.000 -19.582 0.000) 19.582 20.446 ( 0.000 13.843 0.000) 13.843 20.685 ( 0.000 6.450 0.000) 6.450 20.702 ( 0.000 11.088 0.000) 11.088 20.705 ( 0.000 11.075 0.000) 11.075 21.939 ( 0.000 -11.179 0.000) 11.179 21.973 ( 0.000 -10.869 0.000) 10.869 21.977 ( 0.000 -0.052 0.000) 0.052 22.026 ( 0.000 -3.651 0.000) 3.651 22.435 ( 0.000 13.422 0.000) 13.422 22.508 ( 0.000 13.913 0.000) 13.913 22.540 ( 0.000 16.249 0.000) 16.249 22.664 ( 0.000 7.292 0.000) 7.292 23.436 ( 0.000 11.481 0.000) 11.481 23.456 ( 0.000 11.867 0.000) 11.867 23.465 ( 0.000 12.222 0.000) 12.222 23.572 ( 0.000 -0.690 0.000) 0.690 23.630 ( 0.000 -0.651 0.000) 0.651 23.859 ( 0.000 1.867 0.000) 1.867 23.907 ( 0.000 3.536 0.000) 3.536 24.523 ( 0.000 -2.085 0.000) 2.085 24.617 ( 0.000 -2.503 0.000) 2.503 24.638 ( 0.000 -4.154 0.000) 4.154 24.688 ( 0.000 -3.646 0.000) 3.646 24.715 ( 0.000 0.944 0.000) 0.944 25.250 ( 0.000 -0.521 0.000) 0.521 25.279 ( 0.000 -0.854 0.000) 0.854 25.298 ( 0.000 -2.353 0.000) 2.353 25.329 ( 0.000 -2.613 0.000) 2.613 ======================= Grid point 6 (5/30) ======================= q-point: ( 0.25 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 17.767 14.886 0.000) 23.179 0.693 ( 17.221 13.418 0.000) 21.831 1.048 ( -5.036 7.801 0.000) 9.285 1.057 ( -5.933 11.752 0.000) 13.165 1.166 ( -5.031 20.092 0.000) 20.713 1.199 ( 12.012 20.423 0.000) 23.694 1.370 ( 2.518 3.294 0.000) 4.146 1.410 ( -6.654 6.116 0.000) 9.037 1.439 ( 4.872 14.068 0.000) 14.887 1.541 ( 2.220 4.108 0.000) 4.669 1.598 ( 1.571 16.223 0.000) 16.299 1.666 ( -6.134 -2.590 0.000) 6.658 1.691 ( 2.975 12.341 0.000) 12.694 1.813 ( -9.309 0.024 0.000) 9.309 1.848 ( -2.840 10.504 0.000) 10.881 1.876 ( -2.586 3.260 0.000) 4.161 1.939 ( 0.605 4.026 0.000) 4.072 1.951 ( -10.769 6.045 0.000) 12.349 2.077 ( -1.355 8.196 0.000) 8.307 2.104 ( -4.209 6.008 0.000) 7.335 2.149 ( -3.511 3.589 0.000) 5.020 2.165 ( -4.880 4.795 0.000) 6.842 2.234 ( 2.651 3.853 0.000) 4.677 2.254 ( 2.338 2.936 0.000) 3.753 2.347 ( 2.854 3.613 0.000) 4.604 2.353 ( 1.007 5.063 0.000) 5.163 2.386 ( 1.298 1.903 0.000) 2.304 2.416 ( 1.423 7.032 0.000) 7.174 2.468 ( 4.368 4.475 0.000) 6.253 2.496 ( -3.553 4.389 0.000) 5.647 2.523 ( 2.585 3.523 0.000) 4.369 2.543 ( -3.876 3.850 0.000) 5.463 2.558 ( -0.518 8.337 0.000) 8.353 2.615 ( 0.401 5.173 0.000) 5.189 2.631 ( 0.833 5.999 0.000) 6.057 2.674 ( 1.461 2.506 0.000) 2.901 2.677 ( 0.157 10.934 0.000) 10.935 2.703 ( -2.685 3.475 0.000) 4.391 2.746 ( -2.884 4.021 0.000) 4.948 2.774 ( -1.577 8.163 0.000) 8.314 2.854 ( -2.144 3.702 0.000) 4.278 2.924 ( -1.137 -2.246 0.000) 2.517 2.957 ( 4.262 -1.502 0.000) 4.519 3.073 ( -3.425 1.291 0.000) 3.660 3.126 ( 6.642 -2.871 0.000) 7.236 3.130 ( 1.646 2.709 0.000) 3.170 3.176 ( 1.242 0.062 0.000) 1.244 3.248 ( -1.276 -2.006 0.000) 2.377 3.250 ( 0.824 2.297 0.000) 2.441 3.288 ( 0.429 1.908 0.000) 1.956 3.342 ( 1.694 -7.485 0.000) 7.674 3.365 ( 3.984 2.532 0.000) 4.720 3.396 ( 1.207 -4.948 0.000) 5.093 3.424 ( -2.305 -1.035 0.000) 2.526 3.482 ( -0.277 0.301 0.000) 0.409 3.522 ( 0.656 -1.221 0.000) 1.386 3.607 ( -3.958 1.271 0.000) 4.157 3.632 ( 0.599 -2.420 0.000) 2.493 3.645 ( 4.887 -1.730 0.000) 5.184 3.649 ( 0.461 -1.600 0.000) 1.665 3.726 ( -2.107 1.151 0.000) 2.401 3.731 ( -2.379 -1.429 0.000) 2.775 3.738 ( -2.815 -3.874 0.000) 4.789 3.749 ( 0.505 -1.564 0.000) 1.643 3.810 ( -3.171 -2.665 0.000) 4.142 3.826 ( -4.685 1.628 0.000) 4.960 3.919 ( -0.984 -0.374 0.000) 1.053 3.927 ( -2.207 -2.650 0.000) 3.449 3.984 ( 1.379 -0.304 0.000) 1.412 4.000 ( -1.461 2.308 0.000) 2.731 4.094 ( 2.970 0.168 0.000) 2.974 4.175 ( -0.387 1.906 0.000) 1.945 4.181 ( 0.761 2.324 0.000) 2.445 4.212 ( -0.752 -0.992 0.000) 1.245 4.274 ( -0.156 0.138 0.000) 0.209 4.331 ( -4.137 -3.681 0.000) 5.537 4.409 ( -2.428 -0.195 0.000) 2.435 4.439 ( 1.807 1.996 0.000) 2.692 4.485 ( 3.085 2.150 0.000) 3.760 4.530 ( 0.332 2.914 0.000) 2.933 4.601 ( 1.072 -0.298 0.000) 1.113 4.609 ( -1.301 0.925 0.000) 1.597 4.669 ( -0.038 7.677 0.000) 7.677 4.696 ( 3.885 4.347 0.000) 5.831 4.697 ( 1.782 -0.019 0.000) 1.782 4.736 ( -2.601 6.525 0.000) 7.024 4.809 ( -1.341 0.571 0.000) 1.458 4.815 ( 0.460 -3.128 0.000) 3.162 4.879 ( 0.750 -0.293 0.000) 0.805 4.884 ( -1.977 -1.544 0.000) 2.508 4.905 ( 0.088 5.006 0.000) 5.006 4.983 ( -1.289 -1.026 0.000) 1.648 5.054 ( 2.321 -1.128 0.000) 2.580 5.094 ( 2.046 -2.378 0.000) 3.137 5.098 ( -4.388 2.153 0.000) 4.888 5.146 ( 1.337 -5.253 0.000) 5.420 5.321 ( 1.143 3.531 0.000) 3.712 5.331 ( -0.670 5.330 0.000) 5.372 5.360 ( 0.215 3.140 0.000) 3.148 5.387 ( 0.364 -3.177 0.000) 3.197 5.489 ( 3.829 -2.438 0.000) 4.540 5.506 ( 2.072 -5.254 0.000) 5.648 5.527 ( 2.035 -6.270 0.000) 6.592 5.693 ( 1.511 -0.244 0.000) 1.531 5.749 ( -1.177 5.737 0.000) 5.856 5.771 ( -5.413 3.697 0.000) 6.555 5.861 ( 0.619 8.039 0.000) 8.063 5.896 ( -0.786 8.209 0.000) 8.247 6.093 ( 0.205 -0.838 0.000) 0.863 6.124 ( 2.027 -3.783 0.000) 4.292 6.131 ( -2.935 0.755 0.000) 3.030 6.317 ( 0.562 9.472 0.000) 9.488 6.322 ( -4.270 -1.809 0.000) 4.637 6.377 ( -3.132 4.889 0.000) 5.807 6.627 ( 0.340 8.794 0.000) 8.800 6.649 ( -0.866 8.286 0.000) 8.331 6.902 ( 1.903 10.772 0.000) 10.938 6.997 ( 1.294 10.348 0.000) 10.429 7.109 ( -5.736 13.695 0.000) 14.848 7.143 ( -11.716 16.605 0.000) 20.322 8.836 ( 6.612 -6.776 0.000) 9.468 8.888 ( 6.744 -8.536 0.000) 10.878 9.153 ( -3.111 -7.930 0.000) 8.519 9.223 ( -2.913 -12.938 0.000) 13.262 9.458 ( 5.768 1.577 0.000) 5.979 9.469 ( 5.977 1.431 0.000) 6.145 9.683 ( 19.621 -2.127 0.000) 19.736 9.792 ( -7.015 2.062 0.000) 7.312 9.798 ( -6.962 2.264 0.000) 7.321 10.195 ( 30.264 -22.011 0.000) 37.422 10.455 ( 2.696 3.292 0.000) 4.256 10.462 ( 4.336 4.615 0.000) 6.333 10.639 ( -2.553 6.223 0.000) 6.726 10.667 ( -13.573 -1.543 0.000) 13.660 10.713 ( -4.666 7.103 0.000) 8.499 10.790 ( -3.703 -5.079 0.000) 6.285 10.883 ( 0.837 4.104 0.000) 4.188 10.956 ( -2.893 5.336 0.000) 6.070 11.119 ( 1.760 1.204 0.000) 2.132 11.133 ( 0.033 4.178 0.000) 4.179 11.139 ( 2.507 -0.469 0.000) 2.551 11.295 ( -3.238 -2.192 0.000) 3.910 11.411 ( -0.049 -2.237 0.000) 2.238 11.467 ( -2.193 -4.641 0.000) 5.133 11.878 ( 1.272 -2.621 0.000) 2.913 12.055 ( -6.856 -6.443 0.000) 9.409 12.194 ( 1.910 -4.093 0.000) 4.516 12.271 ( 1.864 -9.354 0.000) 9.538 12.659 ( 2.998 -3.031 0.000) 4.263 12.735 ( -0.641 -3.646 0.000) 3.702 12.838 ( 1.826 -4.475 0.000) 4.833 12.863 ( 0.103 -3.488 0.000) 3.489 13.099 ( 5.346 -3.400 0.000) 6.336 13.329 ( -4.285 -7.654 0.000) 8.772 13.620 ( 0.790 -4.520 0.000) 4.588 13.662 ( -0.596 -4.731 0.000) 4.768 15.772 ( 5.889 -4.179 0.000) 7.221 15.839 ( 5.940 -6.920 0.000) 9.120 15.919 ( -0.484 -2.786 0.000) 2.828 15.981 ( -2.097 -4.312 0.000) 4.795 18.137 ( 13.669 -5.367 0.000) 14.685 18.226 ( 18.251 -15.561 0.000) 23.984 18.709 ( -7.234 -9.896 0.000) 12.258 19.010 ( -16.392 -15.758 0.000) 22.738 20.432 ( -0.663 13.445 0.000) 13.461 20.531 ( -7.211 14.208 0.000) 15.933 20.707 ( 0.358 11.394 0.000) 11.400 20.721 ( -0.070 11.694 0.000) 11.695 21.956 ( -0.330 -3.555 0.000) 3.571 21.972 ( -0.336 -0.070 0.000) 0.343 22.035 ( 4.913 -15.449 0.000) 16.212 22.074 ( 2.418 -10.955 0.000) 11.218 22.425 ( -0.325 13.368 0.000) 13.372 22.466 ( -2.312 14.502 0.000) 14.685 22.603 ( 4.599 12.503 0.000) 13.322 22.706 ( 1.570 3.723 0.000) 4.040 23.430 ( -0.161 10.674 0.000) 10.675 23.447 ( -0.679 11.476 0.000) 11.496 23.503 ( 3.255 15.060 0.000) 15.408 23.583 ( 0.872 -0.604 0.000) 1.061 23.624 ( -0.585 -0.831 0.000) 1.016 23.866 ( -2.202 4.112 0.000) 4.664 23.866 ( -3.653 5.181 0.000) 6.339 24.027 ( -20.206 23.320 0.000) 30.856 24.628 ( 0.858 -2.450 0.000) 2.596 24.631 ( -0.335 -3.627 0.000) 3.643 24.673 ( -1.043 -3.494 0.000) 3.646 24.686 ( -0.745 -1.840 0.000) 1.985 25.261 ( 0.975 -1.058 0.000) 1.439 25.294 ( -0.337 -2.202 0.000) 2.228 25.339 ( 0.722 -2.737 0.000) 2.831 25.339 ( 1.571 -3.547 0.000) 3.880 ======================= Grid point 7 (6/30) ======================= q-point: (-0.50 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -2.831 9.602 0.000) 10.011 0.909 ( 2.831 9.602 0.000) 10.011 1.055 ( -6.274 14.590 0.000) 15.882 1.055 ( 6.274 14.590 0.000) 15.882 1.110 ( -9.537 9.903 0.000) 13.748 1.110 ( 9.537 9.903 0.000) 13.748 1.398 ( -2.106 4.474 0.000) 4.945 1.398 ( 2.106 4.474 0.000) 4.945 1.521 ( -3.090 1.373 0.000) 3.381 1.521 ( 3.090 1.373 0.000) 3.381 1.584 ( -6.528 11.737 0.000) 13.430 1.584 ( 6.528 11.737 0.000) 13.430 1.779 ( -7.432 12.864 0.000) 14.856 1.779 ( 7.432 12.864 0.000) 14.856 1.833 ( -1.172 7.165 0.000) 7.260 1.833 ( 1.172 7.165 0.000) 7.260 1.887 ( -13.250 14.593 0.000) 19.711 1.887 ( 13.250 14.593 0.000) 19.711 2.015 ( -1.880 4.864 0.000) 5.215 2.015 ( 1.880 4.864 0.000) 5.215 2.082 ( -1.397 -2.060 0.000) 2.489 2.082 ( 1.397 -2.060 0.000) 2.489 2.302 ( -0.723 4.955 0.000) 5.007 2.302 ( 0.723 4.955 0.000) 5.007 2.330 ( -0.320 1.868 0.000) 1.895 2.330 ( 0.320 1.868 0.000) 1.895 2.422 ( -0.202 3.618 0.000) 3.623 2.422 ( 0.202 3.618 0.000) 3.623 2.461 ( -1.560 8.682 0.000) 8.821 2.461 ( 1.560 8.682 0.000) 8.821 2.570 ( -4.881 3.850 0.000) 6.216 2.570 ( 4.881 3.850 0.000) 6.216 2.623 ( -4.248 0.215 0.000) 4.253 2.623 ( 4.248 0.215 0.000) 4.253 2.648 ( -1.873 9.508 0.000) 9.691 2.648 ( 1.873 9.508 0.000) 9.691 2.696 ( -1.169 1.659 0.000) 2.029 2.696 ( 1.169 1.659 0.000) 2.029 2.749 ( -3.407 5.809 0.000) 6.735 2.749 ( 3.407 5.809 0.000) 6.735 2.815 ( -6.102 5.916 0.000) 8.499 2.815 ( 6.102 5.916 0.000) 8.499 3.012 ( -0.829 -4.286 0.000) 4.365 3.012 ( 0.829 -4.286 0.000) 4.365 3.160 ( -2.318 -1.919 0.000) 3.009 3.160 ( 2.318 -1.919 0.000) 3.009 3.212 ( -0.971 -2.023 0.000) 2.244 3.212 ( 0.971 -2.023 0.000) 2.244 3.324 ( -0.214 2.607 0.000) 2.616 3.324 ( 0.214 2.607 0.000) 2.616 3.375 ( -4.427 -0.039 0.000) 4.427 3.375 ( 4.427 -0.039 0.000) 4.427 3.449 ( -4.111 -1.604 0.000) 4.413 3.449 ( 4.111 -1.604 0.000) 4.413 3.506 ( -1.617 -0.055 0.000) 1.618 3.506 ( 1.617 -0.055 0.000) 1.618 3.576 ( -1.247 0.524 0.000) 1.352 3.576 ( 1.247 0.524 0.000) 1.352 3.626 ( -4.216 2.507 0.000) 4.905 3.626 ( 4.216 2.507 0.000) 4.905 3.685 ( -1.342 -3.306 0.000) 3.568 3.685 ( 1.342 -3.306 0.000) 3.568 3.749 ( -1.152 -2.691 0.000) 2.927 3.749 ( 1.152 -2.691 0.000) 2.927 3.791 ( -1.177 -0.290 0.000) 1.212 3.791 ( 1.177 -0.290 0.000) 1.212 3.897 ( -0.522 2.669 0.000) 2.720 3.897 ( 0.522 2.669 0.000) 2.720 3.996 ( -0.187 -3.919 0.000) 3.923 3.996 ( 0.187 -3.919 0.000) 3.923 4.132 ( -1.001 4.104 0.000) 4.224 4.132 ( 1.001 4.104 0.000) 4.224 4.210 ( -3.687 -1.383 0.000) 3.938 4.210 ( 3.687 -1.383 0.000) 3.938 4.289 ( -2.221 -2.262 0.000) 3.170 4.289 ( 2.221 -2.262 0.000) 3.170 4.409 ( -3.813 0.217 0.000) 3.819 4.409 ( 3.813 0.217 0.000) 3.819 4.540 ( -0.375 -0.524 0.000) 0.644 4.540 ( 0.375 -0.524 0.000) 0.644 4.581 ( -0.515 5.072 0.000) 5.098 4.581 ( 0.515 5.072 0.000) 5.098 4.689 ( -1.521 3.363 0.000) 3.691 4.689 ( 1.521 3.363 0.000) 3.691 4.734 ( -1.006 3.680 0.000) 3.815 4.734 ( 1.006 3.680 0.000) 3.815 4.834 ( -0.502 -2.949 0.000) 2.991 4.834 ( 0.502 -2.949 0.000) 2.991 4.855 ( -2.336 2.148 0.000) 3.174 4.855 ( 2.336 2.148 0.000) 3.174 4.930 ( -2.564 2.885 0.000) 3.860 4.930 ( 2.564 2.885 0.000) 3.860 5.074 ( -0.430 -1.493 0.000) 1.553 5.074 ( 0.430 -1.493 0.000) 1.553 5.140 ( -1.752 -3.412 0.000) 3.836 5.140 ( 1.752 -3.412 0.000) 3.836 5.331 ( -0.242 5.052 0.000) 5.058 5.331 ( 0.242 5.052 0.000) 5.058 5.383 ( -0.828 -2.728 0.000) 2.851 5.383 ( 0.828 -2.728 0.000) 2.851 5.537 ( -0.326 -5.495 0.000) 5.505 5.537 ( 0.326 -5.495 0.000) 5.505 5.621 ( -6.519 -1.855 0.000) 6.778 5.621 ( 6.519 -1.855 0.000) 6.778 5.727 ( -0.700 3.925 0.000) 3.987 5.727 ( 0.700 3.925 0.000) 3.987 5.878 ( -0.870 8.320 0.000) 8.365 5.878 ( 0.870 8.320 0.000) 8.365 6.098 ( -0.493 0.462 0.000) 0.676 6.098 ( 0.493 0.462 0.000) 0.676 6.203 ( -5.283 -5.477 0.000) 7.609 6.203 ( 5.283 -5.477 0.000) 7.609 6.335 ( -1.161 10.695 0.000) 10.758 6.335 ( 1.161 10.695 0.000) 10.758 6.636 ( -0.468 9.262 0.000) 9.274 6.636 ( 0.468 9.262 0.000) 9.274 6.967 ( -4.398 12.218 0.000) 12.985 6.967 ( 4.398 12.218 0.000) 12.985 7.042 ( -2.973 10.829 0.000) 11.230 7.042 ( 2.973 10.829 0.000) 11.230 9.007 ( -8.488 -7.543 0.000) 11.356 9.007 ( 8.488 -7.543 0.000) 11.356 9.073 ( -9.241 -10.233 0.000) 13.788 9.073 ( 9.241 -10.233 0.000) 13.788 9.617 ( -8.435 2.011 0.000) 8.671 9.617 ( 8.435 2.011 0.000) 8.671 9.625 ( -8.239 2.126 0.000) 8.509 9.625 ( 8.239 2.126 0.000) 8.509 10.201 ( -23.694 -4.246 0.000) 24.071 10.201 ( 23.694 -4.246 0.000) 24.071 10.561 ( -2.765 4.094 0.000) 4.940 10.561 ( 2.765 4.094 0.000) 4.940 10.568 ( -0.088 3.990 0.000) 3.991 10.568 ( 0.088 3.990 0.000) 3.991 10.658 ( -5.637 -6.242 0.000) 8.411 10.658 ( 5.637 -6.242 0.000) 8.411 10.909 ( -1.621 4.957 0.000) 5.216 10.909 ( 1.621 4.957 0.000) 5.216 11.130 ( -0.234 4.337 0.000) 4.343 11.130 ( 0.234 4.337 0.000) 4.343 11.220 ( -3.846 -3.249 0.000) 5.035 11.220 ( 3.846 -3.249 0.000) 5.035 11.420 ( -1.507 -3.495 0.000) 3.806 11.420 ( 1.507 -3.495 0.000) 3.806 11.931 ( -3.976 -3.634 0.000) 5.386 11.931 ( 3.976 -3.634 0.000) 5.386 12.246 ( -2.597 -5.767 0.000) 6.325 12.246 ( 2.597 -5.767 0.000) 6.325 12.714 ( -1.646 -3.956 0.000) 4.285 12.714 ( 1.646 -3.956 0.000) 4.285 12.860 ( -0.465 -3.879 0.000) 3.906 12.860 ( 0.465 -3.879 0.000) 3.906 13.220 ( -5.546 -5.306 0.000) 7.675 13.220 ( 5.546 -5.306 0.000) 7.675 13.642 ( -1.127 -4.631 0.000) 4.767 13.642 ( 1.127 -4.631 0.000) 4.767 15.891 ( -3.564 -4.846 0.000) 6.016 15.891 ( 3.564 -4.846 0.000) 6.016 15.916 ( -2.876 -3.910 0.000) 4.853 15.916 ( 2.876 -3.910 0.000) 4.853 18.476 ( -14.661 -10.175 0.000) 17.846 18.476 ( 14.661 -10.175 0.000) 17.846 18.606 ( -18.616 -12.441 0.000) 22.391 18.606 ( 18.616 -12.441 0.000) 22.391 20.440 ( -1.775 13.689 0.000) 13.803 20.440 ( 1.775 13.689 0.000) 13.803 20.715 ( -0.356 11.793 0.000) 11.798 20.715 ( 0.356 11.793 0.000) 11.798 21.961 ( -0.564 -0.662 0.000) 0.870 21.961 ( 0.564 -0.662 0.000) 0.870 22.095 ( -0.729 -13.841 0.000) 13.860 22.095 ( 0.729 -13.841 0.000) 13.860 22.431 ( -0.934 13.606 0.000) 13.638 22.431 ( 0.934 13.606 0.000) 13.638 22.691 ( -2.857 5.945 0.000) 6.596 22.691 ( 2.857 5.945 0.000) 6.596 23.433 ( -0.480 10.806 0.000) 10.817 23.433 ( 0.480 10.806 0.000) 10.817 23.599 ( -0.859 5.255 0.000) 5.325 23.599 ( 0.859 5.255 0.000) 5.325 23.629 ( -6.839 14.223 0.000) 15.781 23.629 ( 6.839 14.223 0.000) 15.781 23.892 ( -1.811 3.476 0.000) 3.920 23.892 ( 1.811 3.476 0.000) 3.920 24.634 ( -0.467 -2.887 0.000) 2.924 24.634 ( 0.467 -2.887 0.000) 2.924 24.668 ( -0.795 -2.791 0.000) 2.902 24.668 ( 0.795 -2.791 0.000) 2.902 25.282 ( -0.804 -1.758 0.000) 1.933 25.282 ( 0.804 -1.758 0.000) 1.933 25.350 ( -0.181 -2.989 0.000) 2.994 25.350 ( 0.181 -2.989 0.000) 2.994 ======================= Grid point 10 (7/30) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 0.000 25.222 0.000) 25.222 0.953 ( 0.000 22.402 0.000) 22.402 1.220 ( 0.000 4.615 0.000) 4.615 1.339 ( 0.000 10.341 0.000) 10.341 1.380 ( 0.000 3.524 0.000) 3.524 1.439 ( 0.000 14.601 0.000) 14.601 1.521 ( 0.000 1.659 0.000) 1.659 1.631 ( 0.000 13.539 0.000) 13.539 1.699 ( 0.000 6.382 0.000) 6.382 1.721 ( 0.000 12.773 0.000) 12.773 1.729 ( 0.000 10.008 0.000) 10.008 1.778 ( 0.000 0.108 0.000) 0.108 1.877 ( 0.000 7.890 0.000) 7.890 1.892 ( 0.000 -3.567 0.000) 3.567 2.005 ( 0.000 19.151 0.000) 19.151 2.028 ( 0.000 3.841 0.000) 3.841 2.073 ( 0.000 8.016 0.000) 8.016 2.147 ( 0.000 1.835 0.000) 1.835 2.179 ( 0.000 1.895 0.000) 1.895 2.280 ( 0.000 6.887 0.000) 6.887 2.312 ( 0.000 4.482 0.000) 4.482 2.315 ( 0.000 2.206 0.000) 2.206 2.322 ( 0.000 3.260 0.000) 3.260 2.373 ( 0.000 5.981 0.000) 5.981 2.385 ( 0.000 4.646 0.000) 4.646 2.488 ( 0.000 -0.530 0.000) 0.530 2.488 ( 0.000 7.527 0.000) 7.527 2.501 ( 0.000 6.106 0.000) 6.106 2.555 ( 0.000 1.208 0.000) 1.208 2.597 ( 0.000 7.430 0.000) 7.430 2.604 ( 0.000 -1.889 0.000) 1.889 2.646 ( 0.000 10.250 0.000) 10.250 2.685 ( 0.000 2.140 0.000) 2.140 2.685 ( 0.000 4.957 0.000) 4.957 2.699 ( 0.000 2.813 0.000) 2.813 2.743 ( 0.000 -3.241 0.000) 3.241 2.748 ( 0.000 6.363 0.000) 6.363 2.862 ( 0.000 -4.565 0.000) 4.565 2.879 ( 0.000 0.871 0.000) 0.871 2.901 ( 0.000 6.090 0.000) 6.090 2.904 ( 0.000 7.072 0.000) 7.072 2.992 ( 0.000 -3.517 0.000) 3.517 3.002 ( 0.000 5.752 0.000) 5.752 3.023 ( 0.000 2.052 0.000) 2.052 3.063 ( 0.000 3.461 0.000) 3.461 3.220 ( 0.000 17.657 0.000) 17.657 3.230 ( 0.000 -4.145 0.000) 4.145 3.236 ( 0.000 -0.288 0.000) 0.288 3.316 ( 0.000 4.872 0.000) 4.872 3.346 ( 0.000 4.679 0.000) 4.679 3.348 ( 0.000 -5.057 0.000) 5.057 3.349 ( 0.000 9.333 0.000) 9.333 3.397 ( 0.000 2.926 0.000) 2.926 3.427 ( 0.000 -0.887 0.000) 0.887 3.428 ( 0.000 2.870 0.000) 2.870 3.470 ( 0.000 1.113 0.000) 1.113 3.511 ( 0.000 1.416 0.000) 1.416 3.595 ( 0.000 -4.839 0.000) 4.839 3.630 ( 0.000 -0.433 0.000) 0.433 3.649 ( 0.000 -3.867 0.000) 3.867 3.662 ( 0.000 4.049 0.000) 4.049 3.714 ( 0.000 -0.668 0.000) 0.668 3.720 ( 0.000 -1.501 0.000) 1.501 3.792 ( 0.000 -7.173 0.000) 7.173 3.804 ( 0.000 3.173 0.000) 3.173 3.876 ( 0.000 -3.686 0.000) 3.686 3.906 ( 0.000 3.111 0.000) 3.111 3.921 ( 0.000 4.243 0.000) 4.243 4.034 ( 0.000 3.744 0.000) 3.744 4.108 ( 0.000 4.248 0.000) 4.248 4.136 ( 0.000 2.587 0.000) 2.587 4.161 ( 0.000 -0.029 0.000) 0.029 4.165 ( 0.000 2.514 0.000) 2.514 4.239 ( 0.000 -7.427 0.000) 7.427 4.315 ( 0.000 -1.629 0.000) 1.629 4.382 ( 0.000 -5.006 0.000) 5.006 4.395 ( 0.000 -3.427 0.000) 3.427 4.398 ( 0.000 2.888 0.000) 2.888 4.485 ( 0.000 1.361 0.000) 1.361 4.547 ( 0.000 1.674 0.000) 1.674 4.557 ( 0.000 -0.943 0.000) 0.943 4.578 ( 0.000 -2.831 0.000) 2.831 4.616 ( 0.000 3.362 0.000) 3.362 4.747 ( 0.000 -2.923 0.000) 2.923 4.760 ( 0.000 -2.309 0.000) 2.309 4.777 ( 0.000 7.123 0.000) 7.123 4.806 ( 0.000 -2.871 0.000) 2.871 4.873 ( 0.000 -2.205 0.000) 2.205 4.932 ( 0.000 -3.155 0.000) 3.155 4.940 ( 0.000 7.945 0.000) 7.945 4.968 ( 0.000 -0.018 0.000) 0.018 4.986 ( 0.000 8.304 0.000) 8.304 5.049 ( 0.000 1.366 0.000) 1.366 5.075 ( 0.000 1.242 0.000) 1.242 5.098 ( 0.000 6.661 0.000) 6.661 5.211 ( 0.000 -3.707 0.000) 3.707 5.233 ( 0.000 3.330 0.000) 3.330 5.313 ( 0.000 -7.813 0.000) 7.813 5.326 ( 0.000 -4.470 0.000) 4.470 5.406 ( 0.000 3.624 0.000) 3.624 5.480 ( 0.000 4.145 0.000) 4.145 5.485 ( 0.000 2.298 0.000) 2.298 5.500 ( 0.000 7.683 0.000) 7.683 5.702 ( 0.000 2.574 0.000) 2.574 5.898 ( 0.000 5.282 0.000) 5.282 5.944 ( 0.000 -3.506 0.000) 3.506 5.980 ( 0.000 6.888 0.000) 6.888 6.040 ( 0.000 2.216 0.000) 2.216 6.067 ( 0.000 7.355 0.000) 7.355 6.113 ( 0.000 1.452 0.000) 1.452 6.195 ( 0.000 0.418 0.000) 0.418 6.228 ( 0.000 -3.800 0.000) 3.800 6.560 ( 0.000 14.302 0.000) 14.302 6.636 ( 0.000 13.224 0.000) 13.224 6.817 ( 0.000 10.163 0.000) 10.163 6.825 ( 0.000 9.396 0.000) 9.396 7.152 ( 0.000 14.945 0.000) 14.945 7.239 ( 0.000 13.778 0.000) 13.778 7.441 ( 0.000 12.511 0.000) 12.511 7.645 ( 0.000 2.991 0.000) 2.991 8.602 ( 0.000 -8.192 0.000) 8.192 8.625 ( 0.000 -9.505 0.000) 9.505 8.950 ( 0.000 -6.859 0.000) 6.859 9.006 ( 0.000 -7.265 0.000) 7.265 9.369 ( 0.000 -2.517 0.000) 2.517 9.396 ( 0.000 -2.441 0.000) 2.441 9.485 ( 0.000 1.063 0.000) 1.063 9.491 ( 0.000 1.098 0.000) 1.098 9.932 ( 0.000 3.346 0.000) 3.346 9.943 ( 0.000 3.537 0.000) 3.537 10.492 ( 0.000 2.466 0.000) 2.466 10.500 ( 0.000 4.113 0.000) 4.113 10.734 ( 0.000 -4.617 0.000) 4.617 10.789 ( 0.000 -2.521 0.000) 2.521 10.802 ( 0.000 6.005 0.000) 6.005 10.929 ( 0.000 6.582 0.000) 6.582 10.945 ( 0.000 -6.900 0.000) 6.900 10.959 ( 0.000 2.792 0.000) 2.792 11.070 ( 0.000 3.231 0.000) 3.231 11.234 ( 0.000 6.116 0.000) 6.116 11.251 ( 0.000 7.492 0.000) 7.492 11.328 ( 0.000 -3.423 0.000) 3.423 11.375 ( 0.000 2.236 0.000) 2.236 11.384 ( 0.000 -4.397 0.000) 4.397 11.800 ( 0.000 -3.859 0.000) 3.859 11.950 ( 0.000 -9.842 0.000) 9.842 12.068 ( 0.000 -6.487 0.000) 6.487 12.077 ( 0.000 -5.870 0.000) 5.870 12.582 ( 0.000 -2.377 0.000) 2.377 12.657 ( 0.000 -4.777 0.000) 4.777 12.736 ( 0.000 -3.802 0.000) 3.802 12.773 ( 0.000 -5.051 0.000) 5.051 12.977 ( 0.000 -2.252 0.000) 2.252 13.186 ( 0.000 -9.107 0.000) 9.107 13.487 ( 0.000 -7.561 0.000) 7.561 13.535 ( 0.000 -8.212 0.000) 8.212 15.632 ( 0.000 -3.017 0.000) 3.017 15.656 ( 0.000 -3.248 0.000) 3.248 15.864 ( 0.000 -3.400 0.000) 3.400 15.901 ( 0.000 -5.138 0.000) 5.138 17.856 ( 0.000 -4.156 0.000) 4.156 17.895 ( 0.000 -4.650 0.000) 4.650 18.574 ( 0.000 -10.763 0.000) 10.763 18.801 ( 0.000 -18.537 0.000) 18.537 20.748 ( 0.000 15.017 0.000) 15.017 20.855 ( 0.000 9.657 0.000) 9.657 20.989 ( 0.000 16.159 0.000) 16.159 20.993 ( 0.000 16.411 0.000) 16.411 21.741 ( 0.000 -8.509 0.000) 8.509 21.778 ( 0.000 -8.482 0.000) 8.482 21.965 ( 0.000 -2.367 0.000) 2.367 21.975 ( 0.000 -0.205 0.000) 0.205 22.751 ( 0.000 16.700 0.000) 16.700 22.788 ( 0.000 13.642 0.000) 13.642 22.856 ( 0.000 10.925 0.000) 10.925 22.878 ( 0.000 16.746 0.000) 16.746 23.554 ( 0.000 -0.978 0.000) 0.978 23.577 ( 0.000 -0.814 0.000) 0.814 23.619 ( 0.000 2.637 0.000) 2.637 23.655 ( 0.000 4.241 0.000) 4.241 23.771 ( 0.000 16.900 0.000) 16.900 23.986 ( 0.000 11.623 0.000) 11.623 24.095 ( 0.000 14.669 0.000) 14.669 24.465 ( 0.000 -3.652 0.000) 3.652 24.534 ( 0.000 -5.396 0.000) 5.396 24.542 ( 0.000 -4.813 0.000) 4.813 24.588 ( 0.000 -5.989 0.000) 5.989 24.747 ( 0.000 2.502 0.000) 2.502 25.227 ( 0.000 -2.025 0.000) 2.025 25.230 ( 0.000 -4.322 0.000) 4.322 25.250 ( 0.000 -2.139 0.000) 2.139 25.255 ( 0.000 -4.570 0.000) 4.570 ======================= Grid point 11 (8/30) ======================= q-point: ( 0.25 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 6.327 16.243 0.000) 17.432 1.036 ( 7.591 19.229 0.000) 20.673 1.194 ( -2.300 8.408 0.000) 8.717 1.314 ( -2.886 14.823 0.000) 15.102 1.406 ( 2.745 4.421 0.000) 5.204 1.469 ( -2.656 8.123 0.000) 8.546 1.541 ( -2.505 12.227 0.000) 12.480 1.543 ( 3.554 4.557 0.000) 5.779 1.599 ( -9.628 1.509 0.000) 9.745 1.730 ( -3.781 -4.707 0.000) 6.037 1.773 ( 2.047 16.039 0.000) 16.169 1.792 ( 2.584 11.472 0.000) 11.759 1.890 ( 2.635 9.426 0.000) 9.787 1.899 ( 2.127 0.427 0.000) 2.170 1.985 ( -3.454 2.153 0.000) 4.070 1.994 ( -1.690 11.724 0.000) 11.846 2.080 ( -0.732 9.836 0.000) 9.863 2.090 ( -5.310 9.555 0.000) 10.931 2.193 ( -0.879 4.461 0.000) 4.547 2.198 ( -5.846 4.752 0.000) 7.534 2.237 ( 2.928 2.571 0.000) 3.896 2.345 ( -2.695 7.704 0.000) 8.162 2.347 ( 0.694 5.134 0.000) 5.181 2.377 ( 2.903 7.626 0.000) 8.159 2.406 ( 1.470 2.433 0.000) 2.842 2.432 ( -2.509 3.319 0.000) 4.161 2.479 ( 0.253 2.745 0.000) 2.757 2.502 ( -2.638 1.593 0.000) 3.082 2.533 ( -1.915 7.302 0.000) 7.549 2.562 ( 3.532 1.859 0.000) 3.991 2.582 ( 0.630 -0.317 0.000) 0.705 2.626 ( -1.940 4.058 0.000) 4.498 2.688 ( 0.199 3.723 0.000) 3.728 2.702 ( -1.858 2.675 0.000) 3.257 2.733 ( -0.571 5.252 0.000) 5.283 2.783 ( 5.285 4.902 0.000) 7.208 2.786 ( 2.630 0.099 0.000) 2.632 2.821 ( -2.840 0.033 0.000) 2.840 2.857 ( -2.512 5.343 0.000) 5.904 2.893 ( 1.182 6.044 0.000) 6.159 2.924 ( -2.772 -1.228 0.000) 3.032 2.974 ( -1.164 2.266 0.000) 2.548 3.038 ( -1.317 9.696 0.000) 9.785 3.051 ( 2.482 0.038 0.000) 2.482 3.157 ( 5.525 1.779 0.000) 5.804 3.194 ( -3.640 4.346 0.000) 5.669 3.204 ( 6.061 4.228 0.000) 7.390 3.239 ( -2.472 6.177 0.000) 6.653 3.273 ( -1.024 2.319 0.000) 2.535 3.300 ( -0.533 6.648 0.000) 6.669 3.363 ( 2.991 2.605 0.000) 3.967 3.388 ( 1.421 2.313 0.000) 2.715 3.403 ( 0.577 3.724 0.000) 3.769 3.458 ( 3.116 4.446 0.000) 5.429 3.492 ( 0.393 -0.517 0.000) 0.649 3.519 ( 2.879 1.229 0.000) 3.130 3.572 ( 2.020 -2.178 0.000) 2.971 3.592 ( -3.061 -2.827 0.000) 4.167 3.635 ( -0.136 -0.098 0.000) 0.168 3.644 ( 2.812 -5.289 0.000) 5.990 3.657 ( -0.970 -3.087 0.000) 3.236 3.664 ( -2.199 1.269 0.000) 2.538 3.702 ( 0.374 -1.476 0.000) 1.523 3.742 ( -4.456 -0.065 0.000) 4.456 3.800 ( 0.372 1.926 0.000) 1.962 3.840 ( -0.662 -0.780 0.000) 1.023 3.912 ( -3.894 0.662 0.000) 3.950 3.949 ( 1.743 3.256 0.000) 3.693 3.958 ( -0.104 0.149 0.000) 0.181 4.020 ( -5.633 1.788 0.000) 5.910 4.110 ( -2.472 1.456 0.000) 2.869 4.171 ( -4.230 -5.420 0.000) 6.875 4.200 ( 3.894 0.680 0.000) 3.953 4.261 ( 1.993 4.311 0.000) 4.749 4.289 ( -0.221 1.594 0.000) 1.609 4.304 ( -3.428 0.348 0.000) 3.446 4.425 ( 0.353 -8.742 0.000) 8.749 4.428 ( 1.054 -2.138 0.000) 2.383 4.456 ( -0.198 4.836 0.000) 4.840 4.536 ( -2.536 -0.209 0.000) 2.544 4.567 ( 1.626 -3.533 0.000) 3.890 4.639 ( 1.909 2.857 0.000) 3.437 4.665 ( 4.685 -0.682 0.000) 4.734 4.735 ( 0.283 -4.127 0.000) 4.136 4.743 ( -2.344 -1.637 0.000) 2.860 4.829 ( 2.989 5.837 0.000) 6.557 4.834 ( -3.552 1.710 0.000) 3.942 4.834 ( 0.102 2.256 0.000) 2.258 4.877 ( -0.791 -0.630 0.000) 1.011 4.949 ( -0.524 2.975 0.000) 3.020 4.964 ( 1.430 0.733 0.000) 1.607 5.015 ( 0.994 5.706 0.000) 5.792 5.058 ( 0.648 0.892 0.000) 1.103 5.087 ( 1.009 0.451 0.000) 1.105 5.140 ( 2.209 8.151 0.000) 8.445 5.169 ( -3.502 4.545 0.000) 5.738 5.217 ( 0.723 -5.891 0.000) 5.935 5.292 ( -2.280 -5.535 0.000) 5.986 5.322 ( 1.295 -6.064 0.000) 6.200 5.407 ( -0.702 2.907 0.000) 2.991 5.500 ( 1.605 3.362 0.000) 3.726 5.509 ( 1.527 2.670 0.000) 3.076 5.541 ( 3.439 6.717 0.000) 7.546 5.703 ( -0.474 1.741 0.000) 1.805 5.852 ( -2.726 2.758 0.000) 3.877 5.881 ( -6.569 4.897 0.000) 8.194 5.982 ( 2.317 -0.514 0.000) 2.374 6.052 ( -0.036 4.399 0.000) 4.399 6.077 ( 0.974 6.059 0.000) 6.137 6.112 ( -0.042 1.537 0.000) 1.538 6.144 ( -2.343 1.582 0.000) 2.827 6.196 ( -3.544 -3.083 0.000) 4.697 6.574 ( 1.164 14.360 0.000) 14.407 6.625 ( -0.849 13.838 0.000) 13.864 6.829 ( 0.930 10.476 0.000) 10.518 6.838 ( 0.812 10.054 0.000) 10.087 7.174 ( 2.183 14.866 0.000) 15.025 7.252 ( 1.317 13.741 0.000) 13.804 7.384 ( -4.193 13.151 0.000) 13.803 7.444 ( -11.697 11.897 0.000) 16.684 8.674 ( 6.083 -8.479 0.000) 10.436 8.692 ( 5.950 -9.742 0.000) 11.415 8.967 ( -2.850 -10.143 0.000) 10.536 8.973 ( -3.853 -10.225 0.000) 10.927 9.493 ( 7.583 1.523 0.000) 7.735 9.499 ( 7.377 1.364 0.000) 7.502 9.635 ( 16.411 -2.183 0.000) 16.556 9.847 ( -7.023 3.339 0.000) 7.776 9.855 ( -7.191 3.299 0.000) 7.912 9.860 ( 27.743 -11.755 0.000) 30.131 10.460 ( -8.261 -3.651 0.000) 9.032 10.556 ( 3.598 2.457 0.000) 4.357 10.664 ( -4.852 -4.248 0.000) 6.449 10.684 ( -3.770 2.323 0.000) 4.428 10.770 ( -2.934 5.899 0.000) 6.589 10.867 ( -5.073 7.110 0.000) 8.734 10.948 ( 1.680 -0.735 0.000) 1.834 11.048 ( -1.900 3.110 0.000) 3.644 11.061 ( 5.224 -1.118 0.000) 5.342 11.234 ( -1.858 5.417 0.000) 5.727 11.237 ( 0.283 6.085 0.000) 6.091 11.277 ( -2.956 0.290 0.000) 2.970 11.363 ( -1.452 -3.880 0.000) 4.143 11.371 ( -0.834 -0.155 0.000) 0.849 11.808 ( 0.756 -4.132 0.000) 4.201 11.902 ( -3.457 -7.825 0.000) 8.554 12.080 ( 1.016 -6.882 0.000) 6.957 12.102 ( 1.160 -7.763 0.000) 7.849 12.598 ( 1.378 -2.932 0.000) 3.240 12.647 ( -0.705 -4.586 0.000) 4.639 12.749 ( 0.901 -4.517 0.000) 4.606 12.772 ( -0.110 -5.179 0.000) 5.180 13.022 ( 3.478 -3.544 0.000) 4.965 13.161 ( -2.194 -7.951 0.000) 8.248 13.495 ( 0.692 -7.645 0.000) 7.676 13.529 ( -0.532 -8.135 0.000) 8.152 15.685 ( 4.575 -3.918 0.000) 6.023 15.728 ( 4.954 -4.756 0.000) 6.867 15.849 ( -1.528 -3.860 0.000) 4.152 15.881 ( -1.928 -5.086 0.000) 5.439 17.993 ( 10.894 -7.342 0.000) 13.137 18.025 ( 11.933 -6.855 0.000) 13.762 18.487 ( -7.824 -10.813 0.000) 13.347 18.668 ( -11.649 -16.304 0.000) 20.038 20.735 ( -0.732 15.186 0.000) 15.203 20.799 ( -3.688 12.540 0.000) 13.071 20.998 ( 0.670 16.321 0.000) 16.335 21.007 ( 0.604 16.056 0.000) 16.067 21.777 ( 2.629 -10.333 0.000) 10.662 21.799 ( 1.528 -9.546 0.000) 9.668 21.963 ( -0.122 -2.019 0.000) 2.023 21.970 ( -0.426 -0.207 0.000) 0.474 22.746 ( -0.304 16.868 0.000) 16.871 22.769 ( -1.246 14.738 0.000) 14.791 22.874 ( 1.171 10.942 0.000) 11.004 22.887 ( 0.575 15.067 0.000) 15.078 23.559 ( 0.373 -0.940 0.000) 1.011 23.574 ( -0.216 -0.561 0.000) 0.601 23.624 ( 0.414 3.041 0.000) 3.069 23.648 ( -0.544 4.137 0.000) 4.173 23.816 ( 3.957 16.087 0.000) 16.567 24.005 ( 2.070 12.408 0.000) 12.579 24.046 ( -4.244 13.859 0.000) 14.495 24.332 ( -11.447 6.724 0.000) 13.276 24.537 ( 0.369 -5.021 0.000) 5.035 24.557 ( 1.138 -4.383 0.000) 4.528 24.578 ( -0.654 -5.711 0.000) 5.748 24.664 ( -4.171 0.698 0.000) 4.229 25.227 ( 0.136 -2.525 0.000) 2.528 25.230 ( 0.028 -4.096 0.000) 4.096 25.264 ( 0.632 -4.571 0.000) 4.615 25.269 ( 0.840 -3.538 0.000) 3.637 ======================= Grid point 12 (9/30) ======================= q-point: (-0.50 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -1.787 11.600 0.000) 11.737 1.148 ( 1.787 11.600 0.000) 11.737 1.247 ( -15.365 6.519 0.000) 16.691 1.247 ( 15.365 6.519 0.000) 16.691 1.342 ( -6.952 14.708 0.000) 16.268 1.342 ( 6.952 14.708 0.000) 16.268 1.538 ( -6.007 5.634 0.000) 8.236 1.538 ( 6.007 5.634 0.000) 8.236 1.610 ( -3.997 5.385 0.000) 6.706 1.610 ( 3.997 5.385 0.000) 6.706 1.797 ( -0.488 8.983 0.000) 8.997 1.797 ( 0.488 8.983 0.000) 8.997 1.917 ( -1.512 1.529 0.000) 2.150 1.917 ( 1.512 1.529 0.000) 2.150 1.978 ( -2.120 8.620 0.000) 8.877 1.978 ( 2.120 8.620 0.000) 8.877 2.091 ( -2.029 4.236 0.000) 4.697 2.091 ( 2.029 4.236 0.000) 4.697 2.142 ( -6.421 8.253 0.000) 10.457 2.142 ( 6.421 8.253 0.000) 10.457 2.246 ( -0.096 10.709 0.000) 10.709 2.246 ( 0.096 10.709 0.000) 10.709 2.383 ( -2.047 3.187 0.000) 3.788 2.383 ( 2.047 3.187 0.000) 3.788 2.417 ( -0.186 3.759 0.000) 3.763 2.417 ( 0.186 3.759 0.000) 3.763 2.494 ( -1.132 3.351 0.000) 3.537 2.494 ( 1.132 3.351 0.000) 3.537 2.558 ( -3.186 2.765 0.000) 4.219 2.558 ( 3.186 2.765 0.000) 4.219 2.639 ( -2.584 1.546 0.000) 3.012 2.639 ( 2.584 1.546 0.000) 3.012 2.687 ( -4.850 3.071 0.000) 5.741 2.687 ( 4.850 3.071 0.000) 5.741 2.724 ( -4.260 4.012 0.000) 5.852 2.724 ( 4.260 4.012 0.000) 5.852 2.828 ( -0.329 1.006 0.000) 1.059 2.828 ( 0.329 1.006 0.000) 1.059 2.842 ( -1.816 6.224 0.000) 6.484 2.842 ( 1.816 6.224 0.000) 6.484 2.972 ( -1.721 2.756 0.000) 3.249 2.972 ( 1.721 2.756 0.000) 3.249 3.028 ( -3.651 10.362 0.000) 10.986 3.028 ( 3.651 10.362 0.000) 10.986 3.127 ( -1.799 0.995 0.000) 2.056 3.127 ( 1.799 0.995 0.000) 2.056 3.266 ( -0.666 7.842 0.000) 7.870 3.266 ( 0.666 7.842 0.000) 7.870 3.362 ( -1.241 1.967 0.000) 2.326 3.362 ( 1.241 1.967 0.000) 2.326 3.364 ( -1.135 1.091 0.000) 1.574 3.364 ( 1.135 1.091 0.000) 1.574 3.451 ( -3.376 1.667 0.000) 3.765 3.451 ( 3.376 1.667 0.000) 3.765 3.512 ( -2.140 0.881 0.000) 2.314 3.512 ( 2.140 0.881 0.000) 2.314 3.569 ( -0.558 -6.363 0.000) 6.388 3.569 ( 0.558 -6.363 0.000) 6.388 3.644 ( -0.241 -3.453 0.000) 3.461 3.644 ( 0.241 -3.453 0.000) 3.461 3.665 ( -0.988 6.249 0.000) 6.326 3.665 ( 0.988 6.249 0.000) 6.326 3.694 ( -3.080 -0.241 0.000) 3.089 3.694 ( 3.080 -0.241 0.000) 3.089 3.815 ( -0.151 -1.844 0.000) 1.850 3.815 ( 0.151 -1.844 0.000) 1.850 3.911 ( -4.290 2.805 0.000) 5.126 3.911 ( 4.290 2.805 0.000) 5.126 3.978 ( -1.311 2.205 0.000) 2.566 3.978 ( 1.311 2.205 0.000) 2.566 4.087 ( -2.946 -4.671 0.000) 5.523 4.087 ( 2.946 -4.671 0.000) 5.523 4.220 ( -0.585 1.435 0.000) 1.550 4.220 ( 0.585 1.435 0.000) 1.550 4.354 ( -0.720 4.999 0.000) 5.050 4.354 ( 0.720 4.999 0.000) 5.050 4.409 ( -1.270 -2.186 0.000) 2.528 4.409 ( 1.270 -2.186 0.000) 2.528 4.462 ( -1.892 -2.464 0.000) 3.107 4.462 ( 1.892 -2.464 0.000) 3.107 4.635 ( -3.750 -1.517 0.000) 4.045 4.635 ( 3.750 -1.517 0.000) 4.045 4.705 ( -0.709 0.200 0.000) 0.736 4.705 ( 0.709 0.200 0.000) 0.736 4.766 ( -2.097 -3.191 0.000) 3.818 4.766 ( 2.097 -3.191 0.000) 3.818 4.836 ( -1.601 1.022 0.000) 1.900 4.836 ( 1.601 1.022 0.000) 1.900 4.926 ( -3.055 4.555 0.000) 5.485 4.926 ( 3.055 4.555 0.000) 5.485 5.006 ( -1.650 6.221 0.000) 6.436 5.006 ( 1.650 6.221 0.000) 6.436 5.070 ( -0.979 0.258 0.000) 1.012 5.070 ( 0.979 0.258 0.000) 1.012 5.158 ( -0.460 5.718 0.000) 5.737 5.158 ( 0.460 5.718 0.000) 5.737 5.247 ( -1.830 -7.729 0.000) 7.942 5.247 ( 1.830 -7.729 0.000) 7.942 5.369 ( -2.525 -0.641 0.000) 2.605 5.369 ( 2.525 -0.641 0.000) 2.605 5.525 ( -0.328 2.469 0.000) 2.491 5.525 ( 0.328 2.469 0.000) 2.491 5.639 ( -5.128 4.276 0.000) 6.676 5.639 ( 5.128 4.276 0.000) 6.676 5.809 ( -0.519 2.997 0.000) 3.041 5.809 ( 0.519 2.997 0.000) 3.041 6.031 ( -1.870 2.522 0.000) 3.140 6.031 ( 1.870 2.522 0.000) 3.140 6.115 ( -0.537 1.893 0.000) 1.968 6.115 ( 0.537 1.893 0.000) 1.968 6.116 ( -2.933 1.166 0.000) 3.156 6.116 ( 2.933 1.166 0.000) 3.156 6.602 ( -1.286 14.347 0.000) 14.404 6.602 ( 1.286 14.347 0.000) 14.404 6.845 ( -0.282 10.697 0.000) 10.700 6.845 ( 0.282 10.697 0.000) 10.700 7.256 ( -5.833 14.689 0.000) 15.805 7.256 ( 5.833 14.689 0.000) 15.805 7.300 ( -3.215 13.559 0.000) 13.935 7.300 ( 3.215 13.559 0.000) 13.935 8.830 ( -7.710 -9.070 0.000) 11.904 8.830 ( 7.710 -9.070 0.000) 11.904 8.850 ( -7.596 -10.679 0.000) 13.105 8.850 ( 7.596 -10.679 0.000) 13.105 9.669 ( -8.846 2.980 0.000) 9.334 9.669 ( 8.846 2.980 0.000) 9.334 9.675 ( -8.733 2.724 0.000) 9.148 9.675 ( 8.733 2.724 0.000) 9.148 10.094 ( -22.079 -5.979 0.000) 22.874 10.094 ( 22.079 -5.979 0.000) 22.874 10.380 ( -18.392 -12.863 0.000) 22.444 10.380 ( 18.392 -12.863 0.000) 22.444 10.684 ( -4.725 5.566 0.000) 7.301 10.684 ( 4.725 5.566 0.000) 7.301 10.745 ( -5.603 7.122 0.000) 9.062 10.745 ( 5.603 7.122 0.000) 9.062 10.997 ( -2.567 1.563 0.000) 3.005 10.997 ( 2.567 1.563 0.000) 3.005 11.163 ( -4.239 0.251 0.000) 4.247 11.163 ( 4.239 0.251 0.000) 4.247 11.244 ( -0.478 5.168 0.000) 5.190 11.244 ( 0.478 5.168 0.000) 5.190 11.350 ( -0.548 -1.813 0.000) 1.894 11.350 ( 0.548 -1.813 0.000) 1.894 11.838 ( -2.185 -5.223 0.000) 5.662 11.838 ( 2.185 -5.223 0.000) 5.662 12.103 ( -0.836 -7.854 0.000) 7.898 12.103 ( 0.836 -7.854 0.000) 7.898 12.628 ( -1.165 -4.119 0.000) 4.281 12.628 ( 1.165 -4.119 0.000) 4.281 12.765 ( -0.564 -5.128 0.000) 5.159 12.765 ( 0.564 -5.128 0.000) 5.159 13.100 ( -3.371 -5.741 0.000) 6.658 13.100 ( 3.371 -5.741 0.000) 6.658 13.513 ( -0.917 -7.897 0.000) 7.950 13.513 ( 0.917 -7.897 0.000) 7.950 15.789 ( -4.209 -4.725 0.000) 6.328 15.789 ( 4.209 -4.725 0.000) 6.328 15.821 ( -3.496 -4.963 0.000) 6.071 15.821 ( 3.496 -4.963 0.000) 6.071 18.259 ( -12.608 -10.044 0.000) 16.120 18.259 ( 12.608 -10.044 0.000) 16.120 18.350 ( -16.439 -11.881 0.000) 20.283 18.350 ( 16.439 -11.881 0.000) 20.283 20.739 ( -1.460 14.770 0.000) 14.842 20.739 ( 1.460 14.770 0.000) 14.842 21.010 ( -0.295 16.376 0.000) 16.378 21.010 ( 0.295 16.376 0.000) 16.378 21.817 ( -0.467 -11.327 0.000) 11.336 21.817 ( 0.467 -11.327 0.000) 11.336 21.962 ( -0.154 -0.721 0.000) 0.737 21.962 ( 0.154 -0.721 0.000) 0.737 22.748 ( -0.579 16.243 0.000) 16.254 22.748 ( 0.579 16.243 0.000) 16.254 22.892 ( -0.296 12.381 0.000) 12.385 22.892 ( 0.296 12.381 0.000) 12.385 23.568 ( -0.401 -0.682 0.000) 0.791 23.568 ( 0.401 -0.682 0.000) 0.791 23.635 ( -0.592 3.731 0.000) 3.777 23.635 ( 0.592 3.731 0.000) 3.777 23.930 ( -6.066 14.005 0.000) 15.262 23.930 ( 6.066 14.005 0.000) 15.262 24.102 ( -7.737 14.230 0.000) 16.197 24.102 ( 7.737 14.230 0.000) 16.197 24.552 ( -0.921 -4.858 0.000) 4.945 24.552 ( 0.921 -4.858 0.000) 4.945 24.601 ( -2.182 -3.336 0.000) 3.986 24.601 ( 2.182 -3.336 0.000) 3.986 25.230 ( -0.097 -3.449 0.000) 3.451 25.230 ( 0.097 -3.449 0.000) 3.451 25.275 ( -0.228 -4.351 0.000) 4.357 25.275 ( 0.228 -4.351 0.000) 4.357 ======================= Grid point 15 (10/30) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 0.000 12.894 0.000) 12.894 1.353 ( 0.000 7.517 0.000) 7.517 1.360 ( 0.000 17.592 0.000) 17.592 1.565 ( 0.000 11.513 0.000) 11.513 1.569 ( 0.000 16.291 0.000) 16.291 1.632 ( 0.000 -1.816 0.000) 1.816 1.639 ( 0.000 10.038 0.000) 10.038 1.700 ( 0.000 8.855 0.000) 8.855 1.779 ( 0.000 -0.456 0.000) 0.456 1.783 ( 0.000 2.541 0.000) 2.541 1.845 ( 0.000 0.886 0.000) 0.886 1.963 ( 0.000 3.765 0.000) 3.765 1.965 ( 0.000 11.151 0.000) 11.151 1.981 ( 0.000 3.419 0.000) 3.419 2.091 ( 0.000 2.879 0.000) 2.879 2.182 ( 0.000 1.717 0.000) 1.717 2.205 ( 0.000 3.759 0.000) 3.759 2.223 ( 0.000 5.002 0.000) 5.002 2.286 ( 0.000 1.668 0.000) 1.668 2.315 ( 0.000 -1.276 0.000) 1.276 2.315 ( 0.000 1.604 0.000) 1.604 2.375 ( 0.000 1.782 0.000) 1.782 2.386 ( 0.000 -0.100 0.000) 0.100 2.403 ( 0.000 -2.651 0.000) 2.651 2.471 ( 0.000 -0.524 0.000) 0.524 2.504 ( 0.000 5.834 0.000) 5.834 2.563 ( 0.000 1.671 0.000) 1.671 2.566 ( 0.000 -0.420 0.000) 0.420 2.575 ( 0.000 2.028 0.000) 2.028 2.605 ( 0.000 1.068 0.000) 1.068 2.618 ( 0.000 -4.829 0.000) 4.829 2.668 ( 0.000 -6.375 0.000) 6.375 2.720 ( 0.000 2.296 0.000) 2.296 2.725 ( 0.000 4.088 0.000) 4.088 2.751 ( 0.000 -4.352 0.000) 4.352 2.759 ( 0.000 4.432 0.000) 4.432 2.777 ( 0.000 -0.004 0.000) 0.004 2.830 ( 0.000 6.432 0.000) 6.432 2.936 ( 0.000 1.393 0.000) 1.393 2.940 ( 0.000 -2.229 0.000) 2.229 3.009 ( 0.000 -8.655 0.000) 8.655 3.047 ( 0.000 3.227 0.000) 3.227 3.062 ( 0.000 11.752 0.000) 11.752 3.079 ( 0.000 5.729 0.000) 5.729 3.115 ( 0.000 3.290 0.000) 3.290 3.150 ( 0.000 -3.839 0.000) 3.839 3.239 ( 0.000 3.052 0.000) 3.052 3.306 ( 0.000 -7.353 0.000) 7.353 3.346 ( 0.000 4.713 0.000) 4.713 3.376 ( 0.000 -3.556 0.000) 3.556 3.410 ( 0.000 -7.500 0.000) 7.500 3.420 ( 0.000 1.134 0.000) 1.134 3.491 ( 0.000 1.196 0.000) 1.196 3.499 ( 0.000 2.676 0.000) 2.676 3.549 ( 0.000 7.728 0.000) 7.728 3.555 ( 0.000 2.312 0.000) 2.312 3.576 ( 0.000 12.567 0.000) 12.567 3.594 ( 0.000 10.157 0.000) 10.157 3.605 ( 0.000 1.046 0.000) 1.046 3.661 ( 0.000 -2.592 0.000) 2.592 3.662 ( 0.000 2.943 0.000) 2.943 3.683 ( 0.000 0.333 0.000) 0.333 3.730 ( 0.000 2.177 0.000) 2.177 3.816 ( 0.000 -2.008 0.000) 2.008 3.819 ( 0.000 3.985 0.000) 3.985 3.907 ( 0.000 5.312 0.000) 5.312 3.965 ( 0.000 -1.308 0.000) 1.308 4.023 ( 0.000 6.095 0.000) 6.095 4.032 ( 0.000 -3.831 0.000) 3.831 4.049 ( 0.000 -2.651 0.000) 2.651 4.124 ( 0.000 -11.124 0.000) 11.124 4.150 ( 0.000 -3.374 0.000) 3.374 4.205 ( 0.000 4.195 0.000) 4.195 4.237 ( 0.000 6.755 0.000) 6.755 4.241 ( 0.000 3.185 0.000) 3.185 4.346 ( 0.000 4.367 0.000) 4.367 4.381 ( 0.000 -3.324 0.000) 3.324 4.409 ( 0.000 -4.201 0.000) 4.201 4.457 ( 0.000 2.312 0.000) 2.312 4.559 ( 0.000 -0.176 0.000) 0.176 4.582 ( 0.000 3.449 0.000) 3.449 4.603 ( 0.000 -5.120 0.000) 5.120 4.640 ( 0.000 -9.660 0.000) 9.660 4.681 ( 0.000 -6.211 0.000) 6.211 4.732 ( 0.000 2.809 0.000) 2.809 4.750 ( 0.000 11.717 0.000) 11.717 4.783 ( 0.000 -0.856 0.000) 0.856 4.805 ( 0.000 -5.907 0.000) 5.907 4.917 ( 0.000 2.331 0.000) 2.331 4.962 ( 0.000 -5.138 0.000) 5.138 5.007 ( 0.000 2.162 0.000) 2.162 5.100 ( 0.000 2.443 0.000) 2.443 5.137 ( 0.000 -0.302 0.000) 0.302 5.172 ( 0.000 8.940 0.000) 8.940 5.175 ( 0.000 7.553 0.000) 7.553 5.275 ( 0.000 -0.526 0.000) 0.526 5.294 ( 0.000 7.330 0.000) 7.330 5.295 ( 0.000 4.853 0.000) 4.853 5.311 ( 0.000 3.845 0.000) 3.845 5.460 ( 0.000 1.249 0.000) 1.249 5.575 ( 0.000 5.308 0.000) 5.308 5.587 ( 0.000 7.602 0.000) 7.602 5.657 ( 0.000 7.151 0.000) 7.151 5.738 ( 0.000 1.242 0.000) 1.242 5.877 ( 0.000 -1.951 0.000) 1.951 5.942 ( 0.000 -0.657 0.000) 0.657 5.956 ( 0.000 -6.332 0.000) 6.332 6.079 ( 0.000 1.268 0.000) 1.268 6.186 ( 0.000 4.872 0.000) 4.872 6.212 ( 0.000 5.609 0.000) 5.609 6.213 ( 0.000 2.040 0.000) 2.040 6.265 ( 0.000 3.401 0.000) 3.401 6.839 ( 0.000 12.569 0.000) 12.569 6.898 ( 0.000 11.928 0.000) 11.928 7.004 ( 0.000 7.625 0.000) 7.625 7.013 ( 0.000 8.258 0.000) 8.258 7.439 ( 0.000 12.564 0.000) 12.564 7.497 ( 0.000 10.895 0.000) 10.895 7.654 ( 0.000 8.303 0.000) 8.303 7.715 ( 0.000 3.696 0.000) 3.696 8.452 ( 0.000 -6.199 0.000) 6.199 8.457 ( 0.000 -6.704 0.000) 6.704 8.818 ( 0.000 -5.580 0.000) 5.580 8.857 ( 0.000 -6.765 0.000) 6.765 9.323 ( 0.000 -1.708 0.000) 1.708 9.341 ( 0.000 -2.360 0.000) 2.360 9.527 ( 0.000 2.169 0.000) 2.169 9.528 ( 0.000 1.981 0.000) 1.981 10.008 ( 0.000 3.966 0.000) 3.966 10.019 ( 0.000 3.831 0.000) 3.831 10.493 ( 0.000 -1.911 0.000) 1.911 10.523 ( 0.000 -2.302 0.000) 2.302 10.674 ( 0.000 -1.353 0.000) 1.353 10.742 ( 0.000 -2.815 0.000) 2.815 10.823 ( 0.000 -4.000 0.000) 4.000 10.900 ( 0.000 3.796 0.000) 3.796 10.929 ( 0.000 -4.629 0.000) 4.629 11.005 ( 0.000 1.005 0.000) 1.005 11.137 ( 0.000 3.118 0.000) 3.118 11.261 ( 0.000 -2.874 0.000) 2.874 11.362 ( 0.000 6.388 0.000) 6.388 11.398 ( 0.000 5.698 0.000) 5.698 11.405 ( 0.000 7.002 0.000) 7.002 11.462 ( 0.000 5.985 0.000) 5.985 11.721 ( 0.000 -3.565 0.000) 3.565 11.774 ( 0.000 -7.531 0.000) 7.531 11.920 ( 0.000 -7.945 0.000) 7.945 11.947 ( 0.000 -6.823 0.000) 6.823 12.542 ( 0.000 -1.312 0.000) 1.312 12.571 ( 0.000 -3.277 0.000) 3.277 12.656 ( 0.000 -3.963 0.000) 3.963 12.667 ( 0.000 -5.187 0.000) 5.187 12.958 ( 0.000 0.720 0.000) 0.720 13.049 ( 0.000 -3.868 0.000) 3.868 13.319 ( 0.000 -8.779 0.000) 8.779 13.351 ( 0.000 -9.662 0.000) 9.662 15.576 ( 0.000 -2.340 0.000) 2.340 15.592 ( 0.000 -2.857 0.000) 2.857 15.798 ( 0.000 -2.903 0.000) 2.903 15.810 ( 0.000 -3.690 0.000) 3.690 17.782 ( 0.000 -2.993 0.000) 2.993 17.807 ( 0.000 -3.795 0.000) 3.795 18.389 ( 0.000 -7.071 0.000) 7.071 18.494 ( 0.000 -11.638 0.000) 11.638 21.025 ( 0.000 12.148 0.000) 12.148 21.051 ( 0.000 9.422 0.000) 9.422 21.303 ( 0.000 13.079 0.000) 13.079 21.314 ( 0.000 13.014 0.000) 13.014 21.604 ( 0.000 -3.735 0.000) 3.735 21.637 ( 0.000 -4.606 0.000) 4.606 21.921 ( 0.000 -2.430 0.000) 2.430 21.959 ( 0.000 -1.781 0.000) 1.781 23.041 ( 0.000 10.679 0.000) 10.679 23.063 ( 0.000 13.083 0.000) 13.083 23.069 ( 0.000 9.228 0.000) 9.228 23.180 ( 0.000 11.714 0.000) 11.714 23.544 ( 0.000 0.344 0.000) 0.344 23.567 ( 0.000 1.344 0.000) 1.344 23.621 ( 0.000 -0.876 0.000) 0.876 23.689 ( 0.000 0.969 0.000) 0.969 24.123 ( 0.000 16.236 0.000) 16.236 24.240 ( 0.000 10.420 0.000) 10.420 24.319 ( 0.000 0.699 0.000) 0.699 24.376 ( 0.000 -4.952 0.000) 4.952 24.431 ( 0.000 -5.602 0.000) 5.602 24.467 ( 0.000 -4.523 0.000) 4.523 24.522 ( 0.000 9.777 0.000) 9.777 24.821 ( 0.000 4.796 0.000) 4.796 25.125 ( 0.000 -5.937 0.000) 5.937 25.148 ( 0.000 -5.963 0.000) 5.963 25.160 ( 0.000 -4.743 0.000) 4.743 25.189 ( 0.000 -3.970 0.000) 3.970 ======================= Grid point 16 (11/30) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -0.957 15.755 0.000) 15.784 1.326 ( -1.173 8.974 0.000) 9.050 1.357 ( -0.631 7.189 0.000) 7.217 1.582 ( -3.380 7.879 0.000) 8.573 1.599 ( 0.027 1.398 0.000) 1.399 1.622 ( 2.150 14.424 0.000) 14.584 1.644 ( -3.190 6.679 0.000) 7.401 1.680 ( -1.122 6.858 0.000) 6.949 1.691 ( -3.613 4.844 0.000) 6.043 1.703 ( 1.855 7.221 0.000) 7.456 1.891 ( 2.545 0.488 0.000) 2.591 1.933 ( 0.188 1.786 0.000) 1.796 1.999 ( -4.942 6.447 0.000) 8.123 2.041 ( 2.453 4.492 0.000) 5.118 2.059 ( 4.303 5.031 0.000) 6.620 2.132 ( -6.462 4.888 0.000) 8.103 2.212 ( -5.048 -0.754 0.000) 5.104 2.231 ( -1.298 1.993 0.000) 2.378 2.233 ( -1.526 4.351 0.000) 4.611 2.266 ( 1.495 3.688 0.000) 3.979 2.317 ( 0.350 1.933 0.000) 1.965 2.387 ( 1.840 -2.613 0.000) 3.196 2.415 ( -0.567 -0.902 0.000) 1.065 2.421 ( -0.211 1.434 0.000) 1.449 2.448 ( 1.194 1.830 0.000) 2.185 2.501 ( -4.143 1.694 0.000) 4.476 2.536 ( 1.109 3.814 0.000) 3.972 2.555 ( 1.172 4.338 0.000) 4.493 2.586 ( 1.763 0.733 0.000) 1.910 2.598 ( -0.039 2.046 0.000) 2.046 2.646 ( -2.004 2.697 0.000) 3.360 2.668 ( 1.703 -3.030 0.000) 3.476 2.717 ( -0.703 2.017 0.000) 2.136 2.722 ( -1.940 -3.420 0.000) 3.932 2.746 ( 1.307 -0.865 0.000) 1.567 2.800 ( 3.915 -0.344 0.000) 3.930 2.816 ( 0.392 1.572 0.000) 1.621 2.849 ( 0.220 5.731 0.000) 5.735 2.923 ( -2.715 1.417 0.000) 3.062 2.927 ( -0.347 7.032 0.000) 7.040 2.957 ( 1.912 -3.031 0.000) 3.584 2.963 ( 1.470 -1.728 0.000) 2.269 3.061 ( -0.707 -1.461 0.000) 1.623 3.139 ( -1.209 2.358 0.000) 2.650 3.172 ( 5.642 0.030 0.000) 5.642 3.260 ( 7.320 -2.919 0.000) 7.880 3.268 ( -5.676 0.676 0.000) 5.716 3.330 ( 6.321 5.277 0.000) 8.234 3.356 ( 3.472 -7.714 0.000) 8.459 3.391 ( 3.708 4.101 0.000) 5.529 3.439 ( 1.953 -5.552 0.000) 5.885 3.450 ( -2.999 5.069 0.000) 5.890 3.473 ( 0.372 4.060 0.000) 4.077 3.499 ( -0.237 0.385 0.000) 0.453 3.540 ( -1.197 2.682 0.000) 2.937 3.554 ( -3.905 2.638 0.000) 4.713 3.556 ( -3.669 0.182 0.000) 3.673 3.565 ( -1.245 3.690 0.000) 3.894 3.623 ( -3.390 4.490 0.000) 5.626 3.624 ( 1.390 7.089 0.000) 7.224 3.677 ( 0.633 2.342 0.000) 2.426 3.698 ( 4.139 4.329 0.000) 5.989 3.760 ( 1.848 2.007 0.000) 2.729 3.809 ( -1.930 8.451 0.000) 8.669 3.823 ( 2.542 -0.714 0.000) 2.640 3.848 ( -1.913 1.415 0.000) 2.380 3.897 ( -7.039 -1.117 0.000) 7.127 3.996 ( -0.378 0.607 0.000) 0.715 4.008 ( -0.571 2.889 0.000) 2.945 4.034 ( -1.505 -0.390 0.000) 1.554 4.110 ( -2.148 0.777 0.000) 2.285 4.123 ( -1.031 -4.739 0.000) 4.849 4.160 ( -2.120 -4.897 0.000) 5.336 4.261 ( 4.417 4.005 0.000) 5.962 4.270 ( 0.171 -2.909 0.000) 2.914 4.351 ( -1.348 4.453 0.000) 4.652 4.356 ( -2.714 -0.257 0.000) 2.727 4.445 ( 1.042 2.263 0.000) 2.491 4.454 ( 4.386 -2.413 0.000) 5.006 4.570 ( 0.476 -1.924 0.000) 1.982 4.570 ( -1.605 3.640 0.000) 3.978 4.613 ( -0.638 -6.607 0.000) 6.638 4.629 ( -0.716 -4.210 0.000) 4.270 4.661 ( -0.622 -3.393 0.000) 3.449 4.734 ( -0.882 8.929 0.000) 8.972 4.803 ( -1.951 -4.392 0.000) 4.806 4.834 ( -0.515 -2.382 0.000) 2.437 4.835 ( 5.658 -0.491 0.000) 5.679 4.930 ( 2.768 -1.684 0.000) 3.240 4.944 ( 2.668 3.034 0.000) 4.041 4.982 ( -1.710 0.865 0.000) 1.916 5.087 ( -0.610 2.442 0.000) 2.517 5.107 ( -0.198 1.646 0.000) 1.658 5.182 ( -0.577 6.188 0.000) 6.214 5.234 ( 1.484 2.330 0.000) 2.763 5.237 ( -2.139 1.763 0.000) 2.772 5.270 ( -2.026 4.873 0.000) 5.278 5.286 ( -0.862 6.114 0.000) 6.175 5.309 ( 2.321 6.331 0.000) 6.743 5.454 ( -1.584 0.743 0.000) 1.749 5.585 ( 0.796 5.204 0.000) 5.264 5.596 ( 0.528 6.499 0.000) 6.520 5.687 ( 2.362 6.567 0.000) 6.979 5.738 ( 0.026 1.401 0.000) 1.401 5.850 ( -1.692 -1.205 0.000) 2.077 5.903 ( -4.015 -2.455 0.000) 4.706 5.951 ( 0.685 -2.131 0.000) 2.239 6.046 ( -2.821 -1.717 0.000) 3.302 6.184 ( -0.094 4.748 0.000) 4.749 6.199 ( -0.868 3.467 0.000) 3.574 6.214 ( 0.217 5.412 0.000) 5.416 6.247 ( -1.315 4.150 0.000) 4.353 6.853 ( 1.146 12.556 0.000) 12.608 6.895 ( -0.368 12.135 0.000) 12.141 7.019 ( 1.149 7.649 0.000) 7.735 7.028 ( 1.019 8.028 0.000) 8.093 7.457 ( 1.705 12.221 0.000) 12.340 7.509 ( 1.153 10.792 0.000) 10.854 7.613 ( -3.352 9.011 0.000) 9.615 7.636 ( -5.562 7.526 0.000) 9.358 8.519 ( 5.737 -6.372 0.000) 8.574 8.522 ( 5.610 -6.740 0.000) 8.769 8.788 ( -3.545 -6.857 0.000) 7.719 8.802 ( -4.776 -6.918 0.000) 8.407 9.499 ( 13.853 -0.820 0.000) 13.878 9.515 ( 10.335 -0.292 0.000) 10.339 9.615 ( 9.046 0.380 0.000) 9.054 9.698 ( 17.367 -4.594 0.000) 17.964 9.922 ( -7.183 3.917 0.000) 8.182 9.927 ( -7.636 3.646 0.000) 8.462 10.354 ( -13.398 -5.733 0.000) 14.573 10.454 ( -9.089 -8.400 0.000) 12.376 10.672 ( 3.041 2.129 0.000) 3.712 10.767 ( 3.090 4.041 0.000) 5.087 10.860 ( 4.022 -5.186 0.000) 6.562 10.865 ( -3.205 3.598 0.000) 4.819 10.966 ( -3.384 1.941 0.000) 3.901 11.028 ( 6.203 -3.789 0.000) 7.268 11.081 ( -4.704 1.604 0.000) 4.970 11.234 ( -2.556 -2.729 0.000) 3.739 11.363 ( -0.169 6.477 0.000) 6.479 11.382 ( -1.602 7.495 0.000) 7.664 11.394 ( 0.046 6.192 0.000) 6.193 11.445 ( -1.340 6.023 0.000) 6.171 11.723 ( 0.183 -3.956 0.000) 3.960 11.756 ( -1.284 -6.511 0.000) 6.636 11.927 ( 0.584 -8.063 0.000) 8.084 11.948 ( -0.065 -7.531 0.000) 7.531 12.548 ( 0.510 -1.731 0.000) 1.804 12.567 ( -0.327 -3.026 0.000) 3.044 12.659 ( 0.195 -4.302 0.000) 4.307 12.666 ( -0.079 -5.118 0.000) 5.119 12.979 ( 1.712 -0.216 0.000) 1.725 13.041 ( -0.736 -3.256 0.000) 3.338 13.324 ( 0.494 -8.885 0.000) 8.899 13.347 ( -0.321 -9.519 0.000) 9.525 15.619 ( 3.707 -2.593 0.000) 4.524 15.643 ( 3.964 -3.492 0.000) 5.283 15.776 ( -2.076 -3.074 0.000) 3.709 15.790 ( -1.857 -3.701 0.000) 4.141 17.877 ( 8.244 -4.192 0.000) 9.248 17.905 ( 8.752 -4.921 0.000) 10.041 18.305 ( -7.477 -6.865 0.000) 10.151 18.393 ( -8.886 -10.546 0.000) 13.790 21.015 ( -0.634 12.319 0.000) 12.335 21.033 ( -1.328 10.554 0.000) 10.637 21.316 ( 0.920 13.258 0.000) 13.289 21.324 ( 0.674 13.147 0.000) 13.164 21.614 ( 0.812 -4.867 0.000) 4.934 21.637 ( -0.031 -5.430 0.000) 5.430 21.927 ( 0.523 -2.216 0.000) 2.277 21.954 ( -0.475 -1.784 0.000) 1.846 23.037 ( 0.002 11.190 0.000) 11.190 23.057 ( -0.528 12.961 0.000) 12.972 23.093 ( 1.793 9.483 0.000) 9.651 23.168 ( -1.105 11.230 0.000) 11.285 23.547 ( 0.311 0.389 0.000) 0.498 23.564 ( -0.286 1.065 0.000) 1.103 23.632 ( 0.909 -0.671 0.000) 1.130 23.679 ( -0.855 0.622 0.000) 1.057 24.150 ( 2.444 15.018 0.000) 15.216 24.250 ( 1.082 8.081 0.000) 8.153 24.292 ( -2.450 4.120 0.000) 4.794 24.349 ( -2.313 -3.035 0.000) 3.816 24.459 ( 1.301 -4.940 0.000) 5.109 24.481 ( 2.583 -1.035 0.000) 2.782 24.504 ( -1.368 6.476 0.000) 6.619 24.739 ( -6.701 5.971 0.000) 8.975 25.130 ( 0.408 -5.774 0.000) 5.788 25.152 ( -0.538 -4.943 0.000) 4.972 25.157 ( 0.777 -5.886 0.000) 5.937 25.188 ( -0.279 -4.656 0.000) 4.664 ======================= Grid point 17 (12/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -1.039 6.314 0.000) 6.399 1.323 ( 1.039 6.314 0.000) 6.399 1.397 ( -7.458 7.901 0.000) 10.865 1.397 ( 7.458 7.900 0.000) 10.865 1.602 ( -0.213 2.580 0.000) 2.589 1.602 ( 0.213 2.580 0.000) 2.589 1.680 ( -1.615 10.737 0.000) 10.858 1.680 ( 1.615 10.737 0.000) 10.858 1.708 ( -2.105 10.356 0.000) 10.568 1.708 ( 2.105 10.356 0.000) 10.568 1.939 ( -1.551 0.846 0.000) 1.767 1.939 ( 1.551 0.846 0.000) 1.767 1.974 ( -4.644 7.098 0.000) 8.482 1.974 ( 4.644 7.098 0.000) 8.482 2.102 ( -2.500 3.615 0.000) 4.396 2.102 ( 2.500 3.615 0.000) 4.396 2.175 ( -2.640 3.051 0.000) 4.034 2.175 ( 2.640 3.051 0.000) 4.034 2.232 ( -4.319 1.205 0.000) 4.484 2.232 ( 4.319 1.205 0.000) 4.484 2.331 ( -0.191 -0.583 0.000) 0.613 2.331 ( 0.191 -0.583 0.000) 0.613 2.438 ( -1.594 2.388 0.000) 2.871 2.438 ( 1.594 2.388 0.000) 2.871 2.467 ( -0.186 2.535 0.000) 2.542 2.467 ( 0.186 2.535 0.000) 2.542 2.569 ( -1.417 3.299 0.000) 3.590 2.569 ( 1.417 3.299 0.000) 3.590 2.603 ( -1.836 1.684 0.000) 2.492 2.603 ( 1.836 1.684 0.000) 2.492 2.650 ( -2.340 1.320 0.000) 2.686 2.650 ( 2.340 1.320 0.000) 2.686 2.729 ( -2.481 -1.090 0.000) 2.709 2.729 ( 2.481 -1.090 0.000) 2.709 2.776 ( -4.654 3.180 0.000) 5.636 2.776 ( 4.654 3.180 0.000) 5.636 2.816 ( -1.053 -1.369 0.000) 1.727 2.816 ( 1.053 -1.369 0.000) 1.727 2.910 ( -0.722 1.842 0.000) 1.978 2.910 ( 0.722 1.842 0.000) 1.978 3.028 ( -0.752 2.017 0.000) 2.152 3.028 ( 0.752 2.017 0.000) 2.152 3.094 ( -3.299 -1.902 0.000) 3.808 3.094 ( 3.299 -1.902 0.000) 3.808 3.235 ( -2.755 2.935 0.000) 4.025 3.235 ( 2.755 2.935 0.000) 4.025 3.373 ( -5.814 2.208 0.000) 6.220 3.373 ( 5.815 2.208 0.000) 6.220 3.416 ( -4.579 -2.533 0.000) 5.233 3.416 ( 4.579 -2.533 0.000) 5.233 3.423 ( -2.357 -3.100 0.000) 3.894 3.423 ( 2.357 -3.100 0.000) 3.894 3.474 ( -2.742 1.028 0.000) 2.928 3.474 ( 2.742 1.028 0.000) 2.928 3.511 ( -1.487 4.414 0.000) 4.657 3.511 ( 1.487 4.414 0.000) 4.658 3.521 ( -2.145 0.051 0.000) 2.145 3.521 ( 2.145 0.051 0.000) 2.145 3.620 ( -2.973 6.110 0.000) 6.795 3.620 ( 2.973 6.110 0.000) 6.795 3.707 ( -2.434 3.474 0.000) 4.242 3.707 ( 2.434 3.474 0.000) 4.242 3.764 ( -0.449 4.214 0.000) 4.238 3.764 ( 0.449 4.214 0.000) 4.238 3.820 ( -2.331 1.937 0.000) 3.030 3.820 ( 2.331 1.937 0.000) 3.030 3.959 ( -5.478 -0.004 0.000) 5.478 3.959 ( 5.478 -0.004 0.000) 5.478 4.014 ( -0.358 0.474 0.000) 0.594 4.014 ( 0.358 0.474 0.000) 0.594 4.068 ( -0.415 4.723 0.000) 4.741 4.068 ( 0.415 4.723 0.000) 4.741 4.219 ( -4.568 -7.005 0.000) 8.363 4.219 ( 4.568 -7.005 0.000) 8.363 4.310 ( -0.359 1.862 0.000) 1.897 4.310 ( 0.359 1.862 0.000) 1.897 4.432 ( -7.381 3.337 0.000) 8.101 4.432 ( 7.381 3.337 0.000) 8.101 4.515 ( -0.668 -2.927 0.000) 3.002 4.515 ( 0.668 -2.927 0.000) 3.002 4.573 ( -0.950 -0.326 0.000) 1.004 4.573 ( 0.950 -0.326 0.000) 1.004 4.646 ( -2.525 -3.279 0.000) 4.139 4.646 ( 2.525 -3.279 0.000) 4.139 4.713 ( -0.085 -0.945 0.000) 0.948 4.713 ( 0.085 -0.945 0.000) 0.948 4.872 ( -1.875 2.344 0.000) 3.002 4.872 ( 1.875 2.344 0.000) 3.002 4.978 ( -0.293 -0.729 0.000) 0.786 4.978 ( 0.293 -0.729 0.000) 0.786 5.054 ( -5.092 -0.989 0.000) 5.187 5.054 ( 5.092 -0.989 0.000) 5.187 5.110 ( -3.104 3.103 0.000) 4.389 5.110 ( 3.104 3.103 0.000) 4.389 5.243 ( -0.443 6.201 0.000) 6.217 5.243 ( 0.443 6.201 0.000) 6.217 5.261 ( -1.035 4.752 0.000) 4.863 5.261 ( 1.035 4.752 0.000) 4.863 5.385 ( -4.082 1.746 0.000) 4.440 5.385 ( 4.082 1.746 0.000) 4.440 5.599 ( -0.319 5.345 0.000) 5.354 5.599 ( 0.319 5.345 0.000) 5.354 5.732 ( -1.156 3.601 0.000) 3.782 5.732 ( 1.156 3.601 0.000) 3.782 5.836 ( -1.209 0.253 0.000) 1.235 5.836 ( 1.209 0.253 0.000) 1.235 5.982 ( -2.478 -3.356 0.000) 4.172 5.982 ( 2.478 -3.356 0.000) 4.172 6.186 ( -0.319 4.366 0.000) 4.378 6.186 ( 0.319 4.366 0.000) 4.378 6.223 ( -0.758 5.019 0.000) 5.076 6.223 ( 0.758 5.019 0.000) 5.076 6.880 ( -1.077 12.440 0.000) 12.486 6.880 ( 1.077 12.440 0.000) 12.486 7.038 ( -0.286 7.744 0.000) 7.750 7.038 ( 0.286 7.744 0.000) 7.750 7.519 ( -4.144 10.818 0.000) 11.585 7.519 ( 4.144 10.818 0.000) 11.585 7.550 ( -2.731 10.336 0.000) 10.690 7.550 ( 2.731 10.336 0.000) 10.690 8.667 ( -7.212 -6.745 0.000) 9.875 8.667 ( 7.212 -6.745 0.000) 9.875 8.668 ( -7.041 -6.988 0.000) 9.920 8.668 ( 7.041 -6.988 0.000) 9.920 9.729 ( -9.928 2.821 0.000) 10.321 9.729 ( 9.928 2.821 0.000) 10.321 9.739 ( -9.381 3.567 0.000) 10.036 9.739 ( 9.381 3.567 0.000) 10.036 9.974 ( -20.188 -5.652 0.000) 20.965 9.974 ( 20.188 -5.652 0.000) 20.965 10.135 ( -19.444 -10.798 0.000) 22.241 10.135 ( 19.444 -10.798 0.000) 22.241 10.772 ( -5.111 3.141 0.000) 5.999 10.772 ( 5.111 3.141 0.000) 5.999 10.870 ( -5.293 4.330 0.000) 6.838 10.870 ( 5.293 4.330 0.000) 6.838 10.964 ( -5.493 -2.182 0.000) 5.911 10.964 ( 5.493 -2.182 0.000) 5.911 11.152 ( -4.988 -2.966 0.000) 5.803 11.152 ( 4.988 -2.966 0.000) 5.803 11.359 ( -0.295 7.357 0.000) 7.363 11.359 ( 0.295 7.357 0.000) 7.363 11.413 ( -1.475 6.190 0.000) 6.364 11.413 ( 1.475 6.190 0.000) 6.364 11.733 ( -0.785 -4.944 0.000) 5.006 11.733 ( 0.785 -4.944 0.000) 5.006 11.941 ( -0.581 -8.126 0.000) 8.147 11.941 ( 0.581 -8.126 0.000) 8.147 12.559 ( -0.422 -2.494 0.000) 2.529 12.559 ( 0.422 -2.494 0.000) 2.529 12.663 ( -0.198 -4.835 0.000) 4.839 12.663 ( 0.198 -4.835 0.000) 4.839 13.017 ( -1.538 -1.872 0.000) 2.423 13.017 ( 1.538 -1.872 0.000) 2.423 13.337 ( -0.599 -9.184 0.000) 9.203 13.337 ( 0.599 -9.184 0.000) 9.203 15.709 ( -4.042 -3.096 0.000) 5.092 15.709 ( 4.042 -3.096 0.000) 5.092 15.730 ( -3.630 -3.806 0.000) 5.259 15.730 ( 3.630 -3.806 0.000) 5.259 18.096 ( -11.010 -5.946 0.000) 12.513 18.096 ( 11.010 -5.946 0.000) 12.513 18.149 ( -12.650 -7.838 0.000) 14.882 18.149 ( 12.650 -7.838 0.000) 14.882 21.011 ( -0.434 11.984 0.000) 11.992 21.011 ( 0.434 11.984 0.000) 11.992 21.330 ( -0.238 13.434 0.000) 13.436 21.330 ( 0.238 13.434 0.000) 13.436 21.631 ( -0.620 -6.104 0.000) 6.135 21.631 ( 0.620 -6.104 0.000) 6.135 21.941 ( -0.705 -1.892 0.000) 2.019 21.941 ( 0.705 -1.892 0.000) 2.019 23.044 ( -0.548 12.281 0.000) 12.293 23.044 ( 0.548 12.281 0.000) 12.293 23.135 ( -1.902 10.230 0.000) 10.405 23.135 ( 1.902 10.230 0.000) 10.405 23.556 ( -0.440 0.613 0.000) 0.755 23.556 ( 0.440 0.613 0.000) 0.755 23.656 ( -1.206 -0.102 0.000) 1.210 23.656 ( 1.206 -0.102 0.000) 1.210 24.221 ( -3.778 10.946 0.000) 11.579 24.221 ( 3.778 10.946 0.000) 11.579 24.291 ( -2.648 2.302 0.000) 3.509 24.291 ( 2.648 2.302 0.000) 3.509 24.477 ( -0.973 -0.092 0.000) 0.977 24.477 ( 0.973 -0.092 0.000) 0.977 24.586 ( -6.513 3.908 0.000) 7.595 24.586 ( 6.513 3.908 0.000) 7.595 25.140 ( -0.557 -5.391 0.000) 5.419 25.140 ( 0.557 -5.391 0.000) 5.419 25.176 ( -0.791 -5.497 0.000) 5.554 25.176 ( 0.791 -5.497 0.000) 5.554 ======================= Grid point 20 (13/30) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 0.000 5.656 0.000) 5.656 1.544 ( 0.000 8.346 0.000) 8.346 1.574 ( 0.000 -2.992 0.000) 2.992 1.676 ( 0.000 13.583 0.000) 13.583 1.689 ( 0.000 -5.507 0.000) 5.507 1.769 ( 0.000 6.126 0.000) 6.126 1.813 ( 0.000 0.556 0.000) 0.556 1.841 ( 0.000 -0.438 0.000) 0.438 1.859 ( 0.000 10.096 0.000) 10.096 1.864 ( 0.000 7.919 0.000) 7.919 1.879 ( 0.000 1.687 0.000) 1.687 2.000 ( 0.000 3.033 0.000) 3.033 2.061 ( 0.000 3.843 0.000) 3.843 2.071 ( 0.000 2.309 0.000) 2.309 2.106 ( 0.000 -11.283 0.000) 11.283 2.172 ( 0.000 -5.227 0.000) 5.227 2.206 ( 0.000 1.169 0.000) 1.169 2.286 ( 0.000 15.528 0.000) 15.528 2.297 ( 0.000 -4.576 0.000) 4.576 2.307 ( 0.000 1.150 0.000) 1.150 2.323 ( 0.000 -1.170 0.000) 1.170 2.345 ( 0.000 -2.489 0.000) 2.489 2.346 ( 0.000 -3.452 0.000) 3.452 2.419 ( 0.000 6.316 0.000) 6.316 2.495 ( 0.000 3.297 0.000) 3.297 2.532 ( 0.000 -4.172 0.000) 4.172 2.541 ( 0.000 -0.637 0.000) 0.637 2.568 ( 0.000 -2.193 0.000) 2.193 2.589 ( 0.000 -2.228 0.000) 2.228 2.602 ( 0.000 1.419 0.000) 1.419 2.607 ( 0.000 -0.778 0.000) 0.778 2.615 ( 0.000 0.462 0.000) 0.462 2.694 ( 0.000 -1.425 0.000) 1.425 2.716 ( 0.000 -9.248 0.000) 9.248 2.726 ( 0.000 -1.873 0.000) 1.873 2.754 ( 0.000 -4.331 0.000) 4.331 2.868 ( 0.000 7.216 0.000) 7.216 2.878 ( 0.000 10.726 0.000) 10.726 2.914 ( 0.000 1.135 0.000) 1.135 2.985 ( 0.000 3.090 0.000) 3.090 3.009 ( 0.000 -2.628 0.000) 2.628 3.044 ( 0.000 9.269 0.000) 9.269 3.072 ( 0.000 -4.197 0.000) 4.197 3.093 ( 0.000 -4.881 0.000) 4.881 3.137 ( 0.000 -13.013 0.000) 13.013 3.160 ( 0.000 0.660 0.000) 0.660 3.265 ( 0.000 2.909 0.000) 2.909 3.273 ( 0.000 7.477 0.000) 7.477 3.355 ( 0.000 -4.639 0.000) 4.639 3.355 ( 0.000 -4.585 0.000) 4.585 3.356 ( 0.000 -1.667 0.000) 1.667 3.396 ( 0.000 9.614 0.000) 9.614 3.439 ( 0.000 -6.280 0.000) 6.280 3.547 ( 0.000 3.741 0.000) 3.741 3.551 ( 0.000 -4.679 0.000) 4.679 3.593 ( 0.000 -0.422 0.000) 0.422 3.669 ( 0.000 1.970 0.000) 1.970 3.684 ( 0.000 0.269 0.000) 0.269 3.693 ( 0.000 5.250 0.000) 5.250 3.746 ( 0.000 3.958 0.000) 3.958 3.762 ( 0.000 1.406 0.000) 1.406 3.771 ( 0.000 2.550 0.000) 2.550 3.779 ( 0.000 -0.958 0.000) 0.958 3.807 ( 0.000 8.334 0.000) 8.334 3.812 ( 0.000 -3.584 0.000) 3.584 3.892 ( 0.000 0.473 0.000) 0.473 3.936 ( 0.000 4.365 0.000) 4.365 3.972 ( 0.000 -4.384 0.000) 4.384 3.981 ( 0.000 -6.244 0.000) 6.244 4.034 ( 0.000 -4.348 0.000) 4.348 4.139 ( 0.000 4.420 0.000) 4.420 4.148 ( 0.000 2.208 0.000) 2.208 4.292 ( 0.000 3.487 0.000) 3.487 4.315 ( 0.000 -0.841 0.000) 0.841 4.317 ( 0.000 5.379 0.000) 5.379 4.319 ( 0.000 -1.102 0.000) 1.102 4.372 ( 0.000 0.225 0.000) 0.225 4.426 ( 0.000 0.071 0.000) 0.071 4.461 ( 0.000 -4.102 0.000) 4.102 4.467 ( 0.000 -3.667 0.000) 3.667 4.481 ( 0.000 -0.016 0.000) 0.016 4.509 ( 0.000 -4.074 0.000) 4.074 4.608 ( 0.000 -0.146 0.000) 0.146 4.659 ( 0.000 0.309 0.000) 0.309 4.685 ( 0.000 -1.389 0.000) 1.389 4.769 ( 0.000 -3.746 0.000) 3.746 4.862 ( 0.000 7.447 0.000) 7.447 4.885 ( 0.000 -0.329 0.000) 0.329 4.912 ( 0.000 -1.697 0.000) 1.697 4.942 ( 0.000 2.246 0.000) 2.246 5.052 ( 0.000 4.547 0.000) 4.547 5.122 ( 0.000 -0.721 0.000) 0.721 5.199 ( 0.000 4.711 0.000) 4.711 5.262 ( 0.000 -0.276 0.000) 0.276 5.282 ( 0.000 2.364 0.000) 2.364 5.284 ( 0.000 1.017 0.000) 1.017 5.383 ( 0.000 2.988 0.000) 2.988 5.384 ( 0.000 3.260 0.000) 3.260 5.396 ( 0.000 2.075 0.000) 2.075 5.447 ( 0.000 -2.561 0.000) 2.561 5.705 ( 0.000 6.823 0.000) 6.823 5.741 ( 0.000 4.948 0.000) 4.948 5.759 ( 0.000 0.779 0.000) 0.779 5.762 ( 0.000 2.367 0.000) 2.367 5.862 ( 0.000 0.082 0.000) 0.082 5.886 ( 0.000 1.747 0.000) 1.747 5.895 ( 0.000 -3.299 0.000) 3.299 6.011 ( 0.000 -6.817 0.000) 6.817 6.267 ( 0.000 2.614 0.000) 2.614 6.273 ( 0.000 2.818 0.000) 2.818 6.281 ( 0.000 1.294 0.000) 1.294 6.303 ( 0.000 0.139 0.000) 0.139 7.040 ( 0.000 6.738 0.000) 6.738 7.085 ( 0.000 5.948 0.000) 5.948 7.098 ( 0.000 1.105 0.000) 1.105 7.124 ( 0.000 2.124 0.000) 2.124 7.627 ( 0.000 5.505 0.000) 5.505 7.648 ( 0.000 3.507 0.000) 3.507 7.769 ( 0.000 2.915 0.000) 2.915 7.776 ( 0.000 1.827 0.000) 1.827 8.364 ( 0.000 -2.308 0.000) 2.308 8.364 ( 0.000 -2.353 0.000) 2.353 8.742 ( 0.000 -1.715 0.000) 1.715 8.755 ( 0.000 -3.009 0.000) 3.009 9.301 ( 0.000 -0.430 0.000) 0.430 9.307 ( 0.000 -1.007 0.000) 1.007 9.558 ( 0.000 0.870 0.000) 0.870 9.559 ( 0.000 0.832 0.000) 0.832 10.077 ( 0.000 2.334 0.000) 2.334 10.082 ( 0.000 1.875 0.000) 1.875 10.453 ( 0.000 -1.196 0.000) 1.196 10.463 ( 0.000 -2.281 0.000) 2.281 10.638 ( 0.000 -1.328 0.000) 1.328 10.664 ( 0.000 -3.779 0.000) 3.779 10.811 ( 0.000 1.671 0.000) 1.671 10.854 ( 0.000 -2.538 0.000) 2.538 10.960 ( 0.000 2.252 0.000) 2.252 10.996 ( 0.000 -1.328 0.000) 1.328 11.186 ( 0.000 1.747 0.000) 1.747 11.216 ( 0.000 -1.616 0.000) 1.616 11.486 ( 0.000 5.681 0.000) 5.681 11.518 ( 0.000 4.144 0.000) 4.144 11.536 ( 0.000 4.904 0.000) 4.904 11.560 ( 0.000 1.364 0.000) 1.364 11.654 ( 0.000 -2.579 0.000) 2.579 11.693 ( 0.000 2.650 0.000) 2.650 11.756 ( 0.000 -8.135 0.000) 8.135 11.808 ( 0.000 -6.873 0.000) 6.873 12.538 ( 0.000 0.131 0.000) 0.131 12.538 ( 0.000 1.048 0.000) 1.048 12.576 ( 0.000 -3.485 0.000) 3.485 12.582 ( 0.000 -3.157 0.000) 3.157 13.015 ( 0.000 4.869 0.000) 4.869 13.043 ( 0.000 3.231 0.000) 3.231 13.147 ( 0.000 -7.897 0.000) 7.897 13.165 ( 0.000 -8.215 0.000) 8.215 15.544 ( 0.000 -0.726 0.000) 0.726 15.549 ( 0.000 -1.278 0.000) 1.278 15.756 ( 0.000 -1.102 0.000) 1.102 15.758 ( 0.000 -1.346 0.000) 1.346 17.742 ( 0.000 -0.823 0.000) 0.823 17.751 ( 0.000 -1.673 0.000) 1.673 18.300 ( 0.000 -1.554 0.000) 1.554 18.331 ( 0.000 -4.657 0.000) 4.657 21.226 ( 0.000 7.836 0.000) 7.836 21.236 ( 0.000 8.855 0.000) 8.855 21.364 ( 0.000 -5.307 0.000) 5.307 21.381 ( 0.000 -4.705 0.000) 4.705 21.692 ( 0.000 8.699 0.000) 8.699 21.708 ( 0.000 10.590 0.000) 10.590 21.845 ( 0.000 -5.562 0.000) 5.562 21.884 ( 0.000 -6.149 0.000) 6.149 23.189 ( 0.000 3.698 0.000) 3.698 23.195 ( 0.000 2.956 0.000) 2.956 23.250 ( 0.000 5.402 0.000) 5.402 23.298 ( 0.000 0.610 0.000) 0.610 23.576 ( 0.000 2.407 0.000) 2.407 23.609 ( 0.000 -0.635 0.000) 0.635 23.659 ( 0.000 6.026 0.000) 6.026 23.716 ( 0.000 0.689 0.000) 0.689 24.266 ( 0.000 -2.008 0.000) 2.008 24.274 ( 0.000 -2.371 0.000) 2.371 24.274 ( 0.000 -3.020 0.000) 3.020 24.283 ( 0.000 -3.491 0.000) 3.491 24.451 ( 0.000 8.411 0.000) 8.411 24.506 ( 0.000 3.851 0.000) 3.851 24.779 ( 0.000 12.112 0.000) 12.112 24.917 ( 0.000 2.327 0.000) 2.327 25.013 ( 0.000 -3.726 0.000) 3.726 25.030 ( 0.000 -4.811 0.000) 4.811 25.045 ( 0.000 -4.698 0.000) 4.698 25.092 ( 0.000 -5.330 0.000) 5.330 ======================= Grid point 21 (14/30) ======================= q-point: ( 0.25 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -4.499 6.017 0.000) 7.513 1.483 ( -1.750 5.301 0.000) 5.583 1.565 ( -2.139 -2.817 0.000) 3.537 1.572 ( -7.288 -3.937 0.000) 8.284 1.619 ( -3.278 12.722 0.000) 13.137 1.761 ( -3.497 4.559 0.000) 5.746 1.790 ( -2.920 -2.591 0.000) 3.904 1.821 ( 0.513 1.414 0.000) 1.504 1.867 ( 3.457 9.647 0.000) 10.247 1.879 ( 2.515 7.068 0.000) 7.502 1.950 ( 4.913 6.840 0.000) 8.422 1.987 ( -0.384 6.103 0.000) 6.115 2.019 ( -2.673 0.282 0.000) 2.688 2.048 ( 1.432 -6.711 0.000) 6.863 2.136 ( -1.175 -6.951 0.000) 7.049 2.141 ( -1.778 -2.977 0.000) 3.468 2.173 ( -1.546 1.960 0.000) 2.497 2.224 ( -2.887 -2.182 0.000) 3.618 2.264 ( -2.988 3.126 0.000) 4.324 2.312 ( -2.461 -0.540 0.000) 2.519 2.336 ( 1.043 2.711 0.000) 2.904 2.391 ( -1.847 5.621 0.000) 5.917 2.414 ( 2.203 -3.559 0.000) 4.186 2.435 ( 4.241 2.078 0.000) 4.722 2.511 ( 0.208 -0.258 0.000) 0.331 2.519 ( 2.374 5.646 0.000) 6.125 2.586 ( 1.267 -2.596 0.000) 2.888 2.609 ( 3.374 -3.463 0.000) 4.835 2.613 ( 2.250 2.172 0.000) 3.127 2.632 ( 2.619 3.918 0.000) 4.712 2.641 ( 1.698 0.032 0.000) 1.699 2.656 ( 3.272 0.988 0.000) 3.418 2.677 ( 1.336 0.325 0.000) 1.375 2.698 ( -3.181 0.898 0.000) 3.306 2.738 ( 0.572 -3.315 0.000) 3.364 2.742 ( 0.232 -6.325 0.000) 6.329 2.887 ( 3.684 3.795 0.000) 5.289 2.912 ( -0.831 3.288 0.000) 3.391 2.925 ( -1.864 0.335 0.000) 1.894 2.944 ( 0.764 -0.460 0.000) 0.892 2.986 ( -5.017 3.101 0.000) 5.898 3.021 ( -1.114 -3.848 0.000) 4.006 3.064 ( 0.254 6.532 0.000) 6.537 3.108 ( 5.306 -1.633 0.000) 5.552 3.151 ( -3.668 0.348 0.000) 3.685 3.181 ( 5.246 -5.227 0.000) 7.406 3.229 ( -4.881 -3.590 0.000) 6.059 3.273 ( 3.050 -5.911 0.000) 6.652 3.287 ( 2.426 1.260 0.000) 2.734 3.347 ( -0.812 -4.648 0.000) 4.719 3.388 ( 0.167 -1.409 0.000) 1.419 3.440 ( -0.926 -4.323 0.000) 4.421 3.529 ( -1.306 3.793 0.000) 4.012 3.538 ( 3.793 3.912 0.000) 5.449 3.572 ( -2.665 -0.173 0.000) 2.670 3.580 ( -3.981 0.387 0.000) 4.000 3.640 ( -0.812 3.459 0.000) 3.553 3.655 ( -0.700 3.531 0.000) 3.600 3.677 ( -0.748 -0.393 0.000) 0.845 3.703 ( -0.828 -0.649 0.000) 1.052 3.744 ( 0.635 4.488 0.000) 4.533 3.792 ( 1.285 2.081 0.000) 2.446 3.815 ( 0.656 -2.755 0.000) 2.832 3.834 ( 3.748 1.552 0.000) 4.057 3.861 ( 2.828 5.614 0.000) 6.286 3.879 ( -2.823 -0.183 0.000) 2.829 3.925 ( 1.614 -2.647 0.000) 3.100 3.961 ( 1.076 6.098 0.000) 6.192 4.005 ( 1.948 -4.398 0.000) 4.810 4.048 ( -0.671 -1.244 0.000) 1.414 4.077 ( -4.872 2.032 0.000) 5.279 4.117 ( -0.833 -0.348 0.000) 0.902 4.196 ( -2.870 3.652 0.000) 4.645 4.275 ( 1.793 -3.190 0.000) 3.660 4.286 ( -3.481 5.970 0.000) 6.911 4.360 ( -0.318 1.570 0.000) 1.602 4.396 ( -3.070 -1.704 0.000) 3.511 4.438 ( 0.223 -6.535 0.000) 6.539 4.450 ( -0.361 -0.733 0.000) 0.817 4.467 ( -1.213 -4.686 0.000) 4.841 4.484 ( 4.192 4.913 0.000) 6.458 4.583 ( 3.426 -3.629 0.000) 4.991 4.639 ( 0.303 1.373 0.000) 1.406 4.676 ( 2.753 3.380 0.000) 4.359 4.686 ( -2.890 -3.077 0.000) 4.222 4.784 ( 2.289 -4.388 0.000) 4.949 4.860 ( -1.029 3.954 0.000) 4.085 4.910 ( -1.228 2.049 0.000) 2.389 4.917 ( 3.519 0.787 0.000) 3.606 4.943 ( 2.668 -1.483 0.000) 3.053 5.006 ( -3.544 4.066 0.000) 5.394 5.094 ( -2.885 -2.750 0.000) 3.985 5.188 ( 0.064 5.938 0.000) 5.939 5.265 ( 0.790 -0.776 0.000) 1.108 5.276 ( -0.605 4.912 0.000) 4.949 5.316 ( 1.781 2.202 0.000) 2.832 5.351 ( -1.694 3.028 0.000) 3.470 5.388 ( -0.426 2.500 0.000) 2.536 5.393 ( 0.003 1.986 0.000) 1.986 5.422 ( -2.359 -3.747 0.000) 4.428 5.713 ( 0.598 6.616 0.000) 6.643 5.733 ( -0.462 4.891 0.000) 4.913 5.760 ( 0.228 0.690 0.000) 0.726 5.777 ( 0.896 1.508 0.000) 1.754 5.842 ( -1.154 0.579 0.000) 1.291 5.872 ( -1.154 1.746 0.000) 2.093 5.889 ( -0.273 -3.773 0.000) 3.783 5.975 ( -2.948 -5.583 0.000) 6.314 6.264 ( -0.207 2.647 0.000) 2.655 6.268 ( -0.390 2.781 0.000) 2.809 6.280 ( -0.022 1.170 0.000) 1.171 6.295 ( -0.611 0.419 0.000) 0.741 7.054 ( 1.126 6.756 0.000) 6.849 7.086 ( -0.019 6.229 0.000) 6.229 7.112 ( 1.133 1.067 0.000) 1.556 7.132 ( 0.502 1.730 0.000) 1.801 7.639 ( 1.110 5.302 0.000) 5.417 7.658 ( 0.964 3.471 0.000) 3.603 7.737 ( -2.621 3.327 0.000) 4.236 7.744 ( -2.437 2.737 0.000) 3.665 8.429 ( 5.538 -2.331 0.000) 6.008 8.429 ( 5.567 -2.380 0.000) 6.054 8.696 ( -4.215 -2.149 0.000) 4.731 8.703 ( -4.572 -2.766 0.000) 5.344 9.482 ( 15.453 -0.392 0.000) 15.457 9.492 ( 14.762 -1.286 0.000) 14.818 9.634 ( 6.598 1.027 0.000) 6.678 9.652 ( 8.661 -0.954 0.000) 8.713 9.991 ( -7.620 2.380 0.000) 7.983 9.994 ( -7.125 2.311 0.000) 7.491 10.265 ( -14.592 -2.026 0.000) 14.732 10.304 ( -13.014 -5.561 0.000) 14.153 10.703 ( 4.928 1.396 0.000) 5.122 10.750 ( 5.377 -3.468 0.000) 6.398 10.866 ( 5.217 3.856 0.000) 6.488 10.921 ( -3.515 2.142 0.000) 4.116 10.945 ( 6.289 -3.991 0.000) 7.448 10.959 ( -3.284 -1.581 0.000) 3.645 11.130 ( -4.780 2.657 0.000) 5.469 11.181 ( -3.325 -2.481 0.000) 4.149 11.486 ( 0.106 5.411 0.000) 5.412 11.508 ( -0.799 4.596 0.000) 4.665 11.532 ( -0.197 4.562 0.000) 4.566 11.552 ( -0.706 1.984 0.000) 2.106 11.655 ( 0.180 -1.543 0.000) 1.554 11.682 ( -0.893 1.981 0.000) 2.173 11.762 ( 0.558 -8.123 0.000) 8.143 11.798 ( -0.820 -7.307 0.000) 7.353 12.537 ( -0.032 0.245 0.000) 0.247 12.538 ( -0.021 0.829 0.000) 0.829 12.576 ( 0.039 -3.473 0.000) 3.473 12.581 ( -0.135 -3.225 0.000) 3.228 13.023 ( 0.661 4.485 0.000) 4.534 13.043 ( -0.090 3.375 0.000) 3.376 13.151 ( 0.378 -7.872 0.000) 7.881 13.164 ( -0.083 -8.105 0.000) 8.106 15.584 ( 3.431 -0.730 0.000) 3.508 15.592 ( 3.509 -1.501 0.000) 3.817 15.733 ( -2.109 -1.043 0.000) 2.353 15.737 ( -1.974 -1.448 0.000) 2.449 17.823 ( 7.190 -1.088 0.000) 7.272 17.833 ( 7.360 -2.064 0.000) 7.644 18.219 ( -7.204 -1.560 0.000) 7.371 18.245 ( -7.562 -4.223 0.000) 8.661 21.224 ( -0.155 8.398 0.000) 8.400 21.231 ( -0.431 9.124 0.000) 9.134 21.372 ( 0.589 -5.820 0.000) 5.849 21.384 ( 0.165 -5.440 0.000) 5.442 21.694 ( 0.172 9.180 0.000) 9.182 21.705 ( -0.224 10.473 0.000) 10.476 21.852 ( 0.585 -5.662 0.000) 5.692 21.879 ( -0.421 -6.070 0.000) 6.085 23.196 ( 0.783 4.299 0.000) 4.370 23.216 ( 1.582 2.355 0.000) 2.837 23.241 ( -0.753 5.324 0.000) 5.377 23.287 ( -1.055 0.876 0.000) 1.371 23.585 ( 0.845 2.834 0.000) 2.957 23.622 ( 1.209 -0.600 0.000) 1.350 23.643 ( -1.327 5.347 0.000) 5.509 23.697 ( -1.586 0.312 0.000) 1.616 24.261 ( -0.364 -1.955 0.000) 1.989 24.263 ( -0.623 -2.229 0.000) 2.315 24.270 ( -0.332 -2.217 0.000) 2.242 24.276 ( -0.524 -3.188 0.000) 3.231 24.505 ( 4.564 8.196 0.000) 9.381 24.561 ( 4.898 3.906 0.000) 6.264 24.735 ( -3.980 11.547 0.000) 12.214 24.851 ( -5.714 2.687 0.000) 6.314 25.020 ( 0.521 -3.690 0.000) 3.727 25.039 ( 0.792 -4.951 0.000) 5.014 25.041 ( -0.313 -4.196 0.000) 4.208 25.082 ( -0.887 -5.467 0.000) 5.538 ======================= Grid point 22 (15/30) ======================= q-point: (-0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -1.292 4.255 0.000) 4.447 1.428 ( 1.292 4.255 0.000) 4.447 1.486 ( -0.629 -0.658 0.000) 0.910 1.486 ( 0.629 -0.658 0.000) 0.910 1.664 ( -4.526 6.878 0.000) 8.234 1.664 ( 4.526 6.878 0.000) 8.234 1.787 ( -2.154 -2.507 0.000) 3.305 1.787 ( 2.154 -2.507 0.000) 3.305 1.936 ( -0.211 9.187 0.000) 9.190 1.936 ( 0.211 9.187 0.000) 9.190 1.981 ( -0.127 4.811 0.000) 4.812 1.981 ( 0.127 4.811 0.000) 4.812 2.069 ( -3.992 1.393 0.000) 4.228 2.069 ( 3.992 1.393 0.000) 4.228 2.105 ( -1.600 -3.871 0.000) 4.188 2.105 ( 1.600 -3.871 0.000) 4.188 2.182 ( -4.749 -0.375 0.000) 4.764 2.182 ( 4.749 -0.375 0.000) 4.764 2.210 ( -1.580 -2.950 0.000) 3.346 2.210 ( 1.580 -2.950 0.000) 3.346 2.355 ( -1.105 4.354 0.000) 4.492 2.355 ( 1.105 4.354 0.000) 4.492 2.443 ( -1.171 -2.766 0.000) 3.004 2.443 ( 1.171 -2.766 0.000) 3.004 2.565 ( -0.538 6.210 0.000) 6.233 2.565 ( 0.538 6.210 0.000) 6.233 2.610 ( -2.012 0.931 0.000) 2.217 2.610 ( 2.012 0.931 0.000) 2.217 2.648 ( -1.288 0.228 0.000) 1.308 2.648 ( 1.288 0.228 0.000) 1.308 2.667 ( -0.049 3.308 0.000) 3.308 2.667 ( 0.049 3.308 0.000) 3.308 2.723 ( -1.015 -0.175 0.000) 1.030 2.723 ( 1.015 -0.175 0.000) 1.030 2.745 ( -0.304 -4.488 0.000) 4.499 2.745 ( 0.304 -4.488 0.000) 4.499 2.860 ( -1.446 4.197 0.000) 4.439 2.860 ( 1.446 4.197 0.000) 4.439 2.939 ( -1.564 -0.104 0.000) 1.568 2.939 ( 1.564 -0.104 0.000) 1.568 3.020 ( -4.109 -2.399 0.000) 4.758 3.020 ( 4.109 -2.399 0.000) 4.758 3.065 ( -4.290 -0.263 0.000) 4.298 3.065 ( 4.290 -0.263 0.000) 4.298 3.202 ( -1.302 -1.700 0.000) 2.141 3.202 ( 1.302 -1.700 0.000) 2.141 3.282 ( -2.950 -6.193 0.000) 6.860 3.282 ( 2.950 -6.193 0.000) 6.860 3.349 ( -3.231 -1.176 0.000) 3.439 3.349 ( 3.231 -1.176 0.000) 3.439 3.383 ( -4.697 -2.480 0.000) 5.312 3.383 ( 4.697 -2.480 0.000) 5.312 3.493 ( -0.034 2.188 0.000) 2.188 3.493 ( 0.034 2.188 0.000) 2.188 3.521 ( -0.701 -0.745 0.000) 1.023 3.521 ( 0.701 -0.745 0.000) 1.023 3.644 ( -0.686 4.279 0.000) 4.333 3.644 ( 0.686 4.279 0.000) 4.333 3.688 ( -1.769 -0.426 0.000) 1.820 3.688 ( 1.769 -0.426 0.000) 1.820 3.787 ( -2.954 4.417 0.000) 5.314 3.787 ( 2.954 4.417 0.000) 5.314 3.837 ( -1.054 0.068 0.000) 1.057 3.837 ( 1.054 0.068 0.000) 1.057 3.908 ( -6.543 6.806 0.000) 9.441 3.908 ( 6.543 6.806 0.000) 9.441 3.981 ( -4.740 1.192 0.000) 4.888 3.981 ( 4.740 1.192 0.000) 4.888 4.007 ( -1.199 -0.487 0.000) 1.294 4.007 ( 1.199 -0.487 0.000) 1.294 4.066 ( -5.268 -6.459 0.000) 8.335 4.066 ( 5.268 -6.459 0.000) 8.335 4.209 ( -2.806 8.207 0.000) 8.674 4.209 ( 2.806 8.207 0.000) 8.674 4.325 ( -2.129 -1.388 0.000) 2.541 4.325 ( 2.129 -1.388 0.000) 2.541 4.414 ( -4.354 -3.435 0.000) 5.546 4.414 ( 4.354 -3.435 0.000) 5.546 4.447 ( -0.814 -6.334 0.000) 6.386 4.447 ( 0.814 -6.334 0.000) 6.386 4.559 ( -4.499 4.321 0.000) 6.238 4.559 ( 4.499 4.321 0.000) 6.238 4.622 ( -1.127 -0.787 0.000) 1.375 4.622 ( 1.127 -0.787 0.000) 1.375 4.775 ( -5.150 4.494 0.000) 6.835 4.775 ( 5.150 4.494 0.000) 6.835 4.877 ( -4.732 -4.502 0.000) 6.531 4.877 ( 4.732 -4.502 0.000) 6.531 4.962 ( -0.038 2.827 0.000) 2.827 4.962 ( 0.038 2.827 0.000) 2.827 5.021 ( -3.833 -2.270 0.000) 4.455 5.021 ( 3.833 -2.270 0.000) 4.455 5.224 ( -2.961 6.785 0.000) 7.404 5.224 ( 2.961 6.785 0.000) 7.404 5.310 ( -2.859 0.094 0.000) 2.861 5.310 ( 2.859 0.094 0.000) 2.861 5.360 ( -1.767 2.885 0.000) 3.383 5.360 ( 1.767 2.885 0.000) 3.383 5.389 ( -0.181 -1.148 0.000) 1.162 5.389 ( 0.181 -1.148 0.000) 1.162 5.724 ( -0.430 5.689 0.000) 5.705 5.724 ( 0.430 5.689 0.000) 5.705 5.773 ( -0.907 0.470 0.000) 1.022 5.773 ( 0.907 0.470 0.000) 1.022 5.845 ( -1.126 1.298 0.000) 1.719 5.845 ( 1.126 1.298 0.000) 1.719 5.909 ( -2.451 -4.104 0.000) 4.780 5.909 ( 2.451 -4.104 0.000) 4.780 6.262 ( -0.106 2.739 0.000) 2.741 6.262 ( 0.106 2.739 0.000) 2.741 6.283 ( -0.343 0.843 0.000) 0.910 6.283 ( 0.343 0.843 0.000) 0.910 7.078 ( -0.858 6.630 0.000) 6.686 7.078 ( 0.858 6.630 0.000) 6.686 7.133 ( -0.557 1.197 0.000) 1.321 7.133 ( 0.557 1.197 0.000) 1.321 7.678 ( -2.486 4.567 0.000) 5.200 7.678 ( 2.486 4.567 0.000) 5.200 7.692 ( -2.157 3.291 0.000) 3.935 7.692 ( 2.157 3.291 0.000) 3.935 8.571 ( -6.892 -2.367 0.000) 7.287 8.571 ( 6.892 -2.367 0.000) 7.287 8.573 ( -6.997 -2.505 0.000) 7.432 8.573 ( 6.997 -2.505 0.000) 7.432 9.785 ( -11.114 2.781 0.000) 11.456 9.785 ( 11.114 2.781 0.000) 11.456 9.810 ( -9.253 2.557 0.000) 9.600 9.810 ( 9.253 2.557 0.000) 9.600 9.884 ( -19.637 -2.046 0.000) 19.743 9.884 ( 19.637 -2.046 0.000) 19.743 9.955 ( -17.931 -6.953 0.000) 19.232 9.955 ( 17.931 -6.953 0.000) 19.232 10.820 ( -5.502 2.020 0.000) 5.861 10.820 ( 5.502 2.020 0.000) 5.861 10.865 ( -5.126 -2.514 0.000) 5.709 10.865 ( 5.126 -2.514 0.000) 5.709 11.001 ( -6.665 3.998 0.000) 7.772 11.001 ( 6.665 3.998 0.000) 7.772 11.080 ( -5.813 -3.753 0.000) 6.919 11.080 ( 5.813 -3.753 0.000) 6.919 11.492 ( -0.527 5.120 0.000) 5.147 11.492 ( 0.527 5.120 0.000) 5.147 11.536 ( -0.584 3.434 0.000) 3.483 11.536 ( 0.584 3.434 0.000) 3.483 11.664 ( -0.650 0.319 0.000) 0.724 11.664 ( 0.650 0.319 0.000) 0.724 11.778 ( -0.900 -7.899 0.000) 7.950 11.778 ( 0.900 -7.899 0.000) 7.950 12.537 ( -0.033 0.482 0.000) 0.483 12.537 ( 0.033 0.482 0.000) 0.483 12.578 ( -0.101 -3.374 0.000) 3.375 12.578 ( 0.101 -3.374 0.000) 3.375 13.037 ( -0.508 3.813 0.000) 3.847 13.037 ( 0.508 3.813 0.000) 3.847 13.160 ( -0.336 -7.922 0.000) 7.929 13.160 ( 0.336 -7.922 0.000) 7.929 15.668 ( -3.804 -0.895 0.000) 3.908 15.668 ( 3.804 -0.895 0.000) 3.908 15.675 ( -3.684 -1.593 0.000) 4.014 15.675 ( 3.684 -1.593 0.000) 4.014 18.021 ( -10.212 -1.447 0.000) 10.314 18.021 ( 10.212 -1.447 0.000) 10.314 18.038 ( -10.648 -3.139 0.000) 11.101 18.038 ( 10.648 -3.139 0.000) 11.101 21.223 ( -0.176 9.143 0.000) 9.144 21.223 ( 0.176 9.143 0.000) 9.144 21.383 ( -0.325 -6.217 0.000) 6.225 21.383 ( 0.325 -6.217 0.000) 6.225 21.699 ( -0.302 10.005 0.000) 10.009 21.699 ( 0.302 10.005 0.000) 10.009 21.867 ( -0.693 -5.876 0.000) 5.916 21.867 ( 0.693 -5.876 0.000) 5.916 23.219 ( -1.216 4.983 0.000) 5.130 23.219 ( 1.216 4.983 0.000) 5.130 23.255 ( -1.827 1.543 0.000) 2.391 23.255 ( 1.827 1.543 0.000) 2.391 23.611 ( -1.475 3.964 0.000) 4.230 23.611 ( 1.475 3.964 0.000) 4.230 23.657 ( -1.894 -0.307 0.000) 1.919 23.657 ( 1.894 -0.307 0.000) 1.919 24.256 ( -0.017 -1.858 0.000) 1.858 24.256 ( 0.017 -1.858 0.000) 1.858 24.267 ( -0.184 -2.553 0.000) 2.559 24.267 ( 0.184 -2.553 0.000) 2.559 24.623 ( -5.870 9.741 0.000) 11.372 24.623 ( 5.870 9.741 0.000) 11.372 24.701 ( -7.479 3.525 0.000) 8.269 24.701 ( 7.479 3.525 0.000) 8.269 25.032 ( -0.541 -3.761 0.000) 3.800 25.032 ( 0.541 -3.761 0.000) 3.800 25.060 ( -1.050 -5.295 0.000) 5.398 25.060 ( 1.050 -5.295 0.000) 5.398 ======================= Grid point 45 (16/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 0.000 0.000 17.424) 17.424 0.510 ( 0.000 0.000 25.631) 25.631 0.577 ( 0.000 0.000 27.093) 27.093 0.643 ( 0.000 0.000 -10.158) 10.158 1.032 ( 0.000 0.000 -23.332) 23.332 1.083 ( 0.000 0.000 -19.803) 19.803 1.101 ( 0.000 0.000 3.270) 3.270 1.211 ( 0.000 0.000 -7.766) 7.766 1.463 ( 0.000 0.000 2.998) 2.998 1.465 ( 0.000 0.000 2.430) 2.430 1.496 ( 0.000 0.000 0.547) 0.547 1.519 ( 0.000 0.000 -2.588) 2.588 1.759 ( 0.000 0.000 1.740) 1.740 1.794 ( 0.000 0.000 10.454) 10.454 1.816 ( 0.000 0.000 -4.021) 4.021 1.937 ( 0.000 0.000 11.520) 11.520 1.953 ( 0.000 0.000 2.405) 2.405 1.979 ( 0.000 0.000 -8.782) 8.782 1.995 ( 0.000 0.000 -1.442) 1.442 2.094 ( 0.000 0.000 -3.158) 3.158 2.119 ( 0.000 0.000 8.376) 8.376 2.160 ( 0.000 0.000 0.852) 0.852 2.186 ( 0.000 0.000 3.087) 3.087 2.223 ( 0.000 0.000 -1.721) 1.721 2.233 ( 0.000 0.000 2.271) 2.271 2.234 ( 0.000 0.000 -2.267) 2.267 2.262 ( 0.000 0.000 -3.821) 3.821 2.324 ( 0.000 0.000 -3.004) 3.004 2.398 ( 0.000 0.000 0.893) 0.893 2.406 ( 0.000 0.000 0.976) 0.976 2.410 ( 0.000 0.000 6.074) 6.074 2.473 ( 0.000 0.000 -2.182) 2.182 2.484 ( 0.000 0.000 -4.188) 4.188 2.507 ( 0.000 0.000 -3.331) 3.331 2.603 ( 0.000 0.000 -2.997) 2.997 2.604 ( 0.000 0.000 3.238) 3.238 2.630 ( 0.000 0.000 -4.741) 4.741 2.677 ( 0.000 0.000 5.916) 5.916 2.678 ( 0.000 0.000 -4.463) 4.463 2.787 ( 0.000 0.000 -2.623) 2.623 2.886 ( 0.000 0.000 3.573) 3.573 2.899 ( 0.000 0.000 6.362) 6.362 3.021 ( 0.000 0.000 1.968) 1.968 3.063 ( 0.000 0.000 -1.915) 1.915 3.081 ( 0.000 0.000 4.786) 4.786 3.095 ( 0.000 0.000 -1.402) 1.402 3.144 ( 0.000 0.000 -8.003) 8.003 3.195 ( 0.000 0.000 5.986) 5.986 3.225 ( 0.000 0.000 -8.685) 8.685 3.307 ( 0.000 0.000 -4.533) 4.533 3.356 ( 0.000 0.000 9.378) 9.378 3.383 ( 0.000 0.000 1.669) 1.669 3.437 ( 0.000 0.000 -2.446) 2.446 3.489 ( 0.000 0.000 -3.434) 3.434 3.514 ( 0.000 0.000 3.011) 3.011 3.561 ( 0.000 0.000 -0.022) 0.022 3.586 ( 0.000 0.000 2.593) 2.593 3.606 ( 0.000 0.000 3.034) 3.034 3.663 ( 0.000 0.000 -5.086) 5.086 3.682 ( 0.000 0.000 -6.071) 6.071 3.713 ( 0.000 0.000 3.893) 3.893 3.777 ( 0.000 0.000 0.346) 0.346 3.792 ( 0.000 0.000 -1.610) 1.610 3.796 ( 0.000 0.000 -3.574) 3.574 3.860 ( 0.000 0.000 1.190) 1.190 3.872 ( 0.000 0.000 0.111) 0.111 3.943 ( 0.000 0.000 -0.282) 0.282 3.953 ( 0.000 0.000 -0.962) 0.962 3.957 ( 0.000 0.000 1.972) 1.972 4.011 ( 0.000 0.000 -2.902) 2.902 4.048 ( 0.000 0.000 3.307) 3.307 4.115 ( 0.000 0.000 -3.041) 3.041 4.304 ( 0.000 0.000 5.791) 5.791 4.328 ( 0.000 0.000 4.336) 4.336 4.353 ( 0.000 0.000 1.106) 1.106 4.368 ( 0.000 0.000 0.710) 0.710 4.374 ( 0.000 0.000 1.651) 1.651 4.422 ( 0.000 0.000 -2.465) 2.465 4.452 ( 0.000 0.000 -0.334) 0.334 4.477 ( 0.000 0.000 -1.981) 1.981 4.498 ( 0.000 0.000 5.615) 5.615 4.520 ( 0.000 0.000 2.033) 2.033 4.558 ( 0.000 0.000 -1.594) 1.594 4.582 ( 0.000 0.000 -4.140) 4.140 4.677 ( 0.000 0.000 -0.375) 0.375 4.697 ( 0.000 0.000 -0.972) 0.972 4.782 ( 0.000 0.000 -2.998) 2.998 4.818 ( 0.000 0.000 -4.601) 4.601 4.819 ( 0.000 0.000 2.220) 2.220 4.893 ( 0.000 0.000 -5.216) 5.216 4.941 ( 0.000 0.000 5.768) 5.768 5.037 ( 0.000 0.000 -5.034) 5.034 5.040 ( 0.000 0.000 2.356) 2.356 5.065 ( 0.000 0.000 0.977) 0.977 5.177 ( 0.000 0.000 4.771) 4.771 5.250 ( 0.000 0.000 -2.586) 2.586 5.254 ( 0.000 0.000 3.730) 3.730 5.263 ( 0.000 0.000 5.345) 5.345 5.322 ( 0.000 0.000 -1.698) 1.698 5.372 ( 0.000 0.000 -3.617) 3.617 5.495 ( 0.000 0.000 0.992) 0.992 5.540 ( 0.000 0.000 -3.789) 3.789 5.606 ( 0.000 0.000 0.127) 0.127 5.608 ( 0.000 0.000 -0.088) 0.088 5.657 ( 0.000 0.000 0.712) 0.712 5.662 ( 0.000 0.000 -0.198) 0.198 5.772 ( 0.000 0.000 0.924) 0.924 5.795 ( 0.000 0.000 -1.137) 1.137 6.071 ( 0.000 0.000 0.194) 0.194 6.074 ( 0.000 0.000 -0.112) 0.112 6.230 ( 0.000 0.000 0.191) 0.191 6.236 ( 0.000 0.000 -0.384) 0.384 6.523 ( 0.000 0.000 0.133) 0.133 6.526 ( 0.000 0.000 -0.172) 0.172 6.623 ( 0.000 0.000 0.943) 0.943 6.639 ( 0.000 0.000 -0.584) 0.584 6.787 ( 0.000 0.000 1.808) 1.808 6.832 ( 0.000 0.000 -2.604) 2.604 6.946 ( 0.000 0.000 2.066) 2.066 6.979 ( 0.000 0.000 -1.207) 1.207 8.878 ( 0.000 0.000 0.669) 0.669 8.894 ( 0.000 0.000 -0.823) 0.823 9.128 ( 0.000 0.000 1.056) 1.056 9.150 ( 0.000 0.000 -0.974) 0.974 9.377 ( 0.000 0.000 0.105) 0.105 9.380 ( 0.000 0.000 -0.106) 0.106 9.580 ( 0.000 0.000 0.423) 0.423 9.588 ( 0.000 0.000 -0.296) 0.296 9.857 ( 0.000 0.000 0.037) 0.037 9.858 ( 0.000 0.000 -0.035) 0.035 10.356 ( 0.000 0.000 0.044) 0.044 10.356 ( 0.000 0.000 -0.044) 0.044 10.580 ( 0.000 0.000 0.271) 0.271 10.586 ( 0.000 0.000 -0.293) 0.293 10.835 ( 0.000 0.000 0.553) 0.553 10.847 ( 0.000 0.000 -0.551) 0.551 10.880 ( 0.000 0.000 1.433) 1.433 10.907 ( 0.000 0.000 -0.991) 0.991 11.077 ( 0.000 0.000 0.251) 0.251 11.082 ( 0.000 0.000 -0.233) 0.233 11.353 ( 0.000 0.000 0.033) 0.033 11.378 ( 0.000 0.000 -2.387) 2.387 11.584 ( 0.000 0.000 2.937) 2.937 11.611 ( 0.000 0.000 0.636) 0.636 11.929 ( 0.000 0.000 4.604) 4.604 12.071 ( 0.000 0.000 -8.948) 8.948 12.336 ( 0.000 0.000 4.978) 4.978 12.437 ( 0.000 0.000 -5.071) 5.071 12.667 ( 0.000 0.000 1.970) 1.970 12.716 ( 0.000 0.000 -3.132) 3.132 12.923 ( 0.000 0.000 5.291) 5.291 12.982 ( 0.000 0.000 -0.508) 0.508 13.346 ( 0.000 0.000 2.763) 2.763 13.425 ( 0.000 0.000 -4.613) 4.613 13.683 ( 0.000 0.000 1.721) 1.721 13.709 ( 0.000 0.000 -0.825) 0.825 15.721 ( 0.000 0.000 0.534) 0.534 15.731 ( 0.000 0.000 -0.458) 0.458 16.056 ( 0.000 0.000 0.484) 0.484 16.067 ( 0.000 0.000 -0.481) 0.481 17.984 ( 0.000 0.000 0.936) 0.936 18.005 ( 0.000 0.000 -0.989) 0.989 19.496 ( 0.000 0.000 4.519) 4.519 19.595 ( 0.000 0.000 -4.712) 4.712 20.275 ( 0.000 0.000 0.009) 0.009 20.275 ( 0.000 0.000 -0.009) 0.009 20.584 ( 0.000 0.000 0.066) 0.066 20.585 ( 0.000 0.000 -0.066) 0.066 22.004 ( 0.000 0.000 2.421) 2.421 22.055 ( 0.000 0.000 -2.419) 2.419 22.184 ( 0.000 0.000 3.555) 3.555 22.264 ( 0.000 0.000 -3.975) 3.975 22.269 ( 0.000 0.000 0.093) 0.093 22.272 ( 0.000 0.000 -0.131) 0.131 22.276 ( 0.000 0.000 0.053) 0.053 22.277 ( 0.000 0.000 -0.016) 0.016 23.307 ( 0.000 0.000 0.021) 0.021 23.308 ( 0.000 0.000 -0.047) 0.047 23.312 ( 0.000 0.000 0.097) 0.097 23.314 ( 0.000 0.000 -0.071) 0.071 23.639 ( 0.000 0.000 5.444) 5.444 23.759 ( 0.000 0.000 -6.183) 6.183 23.923 ( 0.000 0.000 1.639) 1.639 23.940 ( 0.000 0.000 -0.384) 0.384 24.688 ( 0.000 0.000 0.544) 0.544 24.700 ( 0.000 0.000 -0.511) 0.511 24.728 ( 0.000 0.000 0.203) 0.203 24.732 ( 0.000 0.000 -0.172) 0.172 25.259 ( 0.000 0.000 0.505) 0.505 25.274 ( 0.000 0.000 -0.930) 0.930 25.339 ( 0.000 0.000 1.247) 1.247 25.360 ( 0.000 0.000 -0.817) 0.817 ======================= Grid point 46 (17/30) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 18.482 0.000 3.004) 18.725 0.578 ( 14.495 0.000 8.687) 16.899 0.679 ( -6.169 0.000 -18.072) 19.096 0.739 ( 6.914 0.000 -6.379) 9.408 1.133 ( 18.070 0.000 13.973) 22.842 1.183 ( 6.762 0.000 3.180) 7.472 1.276 ( -6.740 0.000 3.016) 7.384 1.291 ( 6.246 0.000 -6.590) 9.080 1.296 ( -6.502 0.000 6.833) 9.432 1.461 ( -0.976 0.000 2.052) 2.272 1.521 ( 1.105 0.000 -2.497) 2.730 1.599 ( 6.918 0.000 -2.483) 7.351 1.695 ( -4.950 0.000 -1.297) 5.117 1.720 ( -3.566 0.000 1.324) 3.804 1.746 ( -5.792 0.000 -1.819) 6.071 1.803 ( -10.823 0.000 -1.524) 10.929 1.876 ( -7.918 0.000 3.098) 8.503 1.906 ( -5.963 0.000 2.578) 6.496 1.940 ( -2.629 0.000 1.264) 2.917 1.974 ( -3.547 0.000 -1.692) 3.930 2.085 ( -0.966 0.000 -2.464) 2.646 2.152 ( -3.094 0.000 -6.886) 7.549 2.206 ( -1.524 0.000 -1.159) 1.914 2.233 ( 0.520 0.000 -1.414) 1.507 2.243 ( 2.687 0.000 1.067) 2.891 2.284 ( 2.760 0.000 -0.803) 2.875 2.333 ( 6.508 0.000 1.518) 6.683 2.379 ( 6.380 0.000 -2.008) 6.688 2.398 ( -0.328 0.000 2.288) 2.311 2.412 ( -2.764 0.000 1.741) 3.267 2.447 ( 2.590 0.000 -1.804) 3.156 2.480 ( 5.461 0.000 4.755) 7.241 2.509 ( 0.281 0.000 -3.708) 3.718 2.553 ( 0.241 0.000 0.987) 1.016 2.560 ( -1.952 0.000 2.683) 3.318 2.575 ( -0.708 0.000 0.393) 0.810 2.641 ( -2.887 0.000 -4.744) 5.554 2.641 ( 0.983 0.000 -3.065) 3.219 2.663 ( -0.273 0.000 3.184) 3.195 2.761 ( -1.197 0.000 -5.090) 5.228 2.901 ( -4.606 0.000 8.950) 10.066 2.950 ( 4.238 0.000 4.307) 6.043 2.998 ( -4.221 0.000 0.835) 4.302 3.073 ( -3.103 0.000 -3.948) 5.021 3.134 ( 0.968 0.000 0.780) 1.243 3.159 ( 6.955 0.000 -0.106) 6.956 3.165 ( 10.117 0.000 -0.946) 10.161 3.188 ( -1.861 0.000 0.223) 1.874 3.222 ( -2.487 0.000 -6.358) 6.827 3.241 ( -2.346 0.000 0.534) 2.406 3.381 ( -2.454 0.000 -1.864) 3.082 3.404 ( 4.608 0.000 -3.186) 5.602 3.411 ( 3.711 0.000 8.629) 9.393 3.490 ( -1.078 0.000 0.261) 1.109 3.542 ( -2.341 0.000 2.193) 3.208 3.563 ( -0.436 0.000 -0.330) 0.547 3.571 ( -3.929 0.000 0.203) 3.935 3.648 ( -1.180 0.000 -0.098) 1.184 3.650 ( 3.874 0.000 -0.258) 3.883 3.654 ( -2.388 0.000 -7.973) 8.323 3.695 ( -2.556 0.000 1.028) 2.755 3.727 ( -4.026 0.000 1.259) 4.218 3.756 ( 0.558 0.000 -4.087) 4.125 3.758 ( -2.478 0.000 -1.361) 2.827 3.826 ( -0.808 0.000 3.141) 3.243 3.868 ( -0.188 0.000 -0.370) 0.415 3.929 ( -1.620 0.000 0.365) 1.661 3.956 ( -0.654 0.000 -1.482) 1.619 3.965 ( 0.942 0.000 3.343) 3.473 4.023 ( 0.312 0.000 -1.801) 1.828 4.039 ( -0.177 0.000 3.782) 3.786 4.115 ( -0.139 0.000 -3.508) 3.510 4.232 ( -4.860 0.000 3.427) 5.947 4.290 ( -2.065 0.000 -0.005) 2.065 4.302 ( -1.362 0.000 2.379) 2.741 4.356 ( -1.002 0.000 -1.497) 1.802 4.415 ( 1.998 0.000 1.109) 2.285 4.424 ( -1.370 0.000 1.439) 1.987 4.455 ( -1.020 0.000 -0.860) 1.334 4.467 ( 2.221 0.000 -1.445) 2.650 4.549 ( 1.275 0.000 0.245) 1.298 4.550 ( 0.444 0.000 -0.670) 0.804 4.557 ( 0.175 0.000 -0.509) 0.538 4.568 ( 0.991 0.000 -2.651) 2.830 4.673 ( 1.626 0.000 1.069) 1.946 4.713 ( -0.555 0.000 -2.332) 2.397 4.811 ( 3.813 0.000 3.240) 5.003 4.845 ( 2.095 0.000 1.945) 2.858 4.881 ( 1.379 0.000 -1.980) 2.412 4.902 ( 0.369 0.000 -3.637) 3.656 4.939 ( -2.242 0.000 1.989) 2.997 4.957 ( 0.959 0.000 -1.008) 1.391 5.080 ( -0.871 0.000 3.788) 3.887 5.128 ( 1.124 0.000 -1.045) 1.535 5.178 ( 0.283 0.000 3.387) 3.399 5.220 ( 1.852 0.000 3.266) 3.755 5.234 ( -1.456 0.000 -2.058) 2.521 5.280 ( -0.217 0.000 -1.324) 1.342 5.348 ( 4.150 0.000 5.480) 6.874 5.419 ( 2.434 0.000 0.761) 2.551 5.501 ( 1.452 0.000 -1.901) 2.392 5.586 ( -0.397 0.000 -7.974) 7.984 5.611 ( 0.402 0.000 0.105) 0.416 5.613 ( 0.350 0.000 -0.062) 0.355 5.672 ( 1.976 0.000 1.370) 2.405 5.705 ( 2.658 0.000 -2.720) 3.803 5.773 ( 0.047 0.000 0.638) 0.639 5.788 ( -0.536 0.000 -0.785) 0.951 6.073 ( 0.106 0.000 0.113) 0.154 6.075 ( 0.011 0.000 -0.072) 0.073 6.220 ( -0.667 0.000 0.268) 0.719 6.226 ( -0.748 0.000 -0.281) 0.799 6.360 ( -9.482 0.000 8.650) 12.834 6.461 ( -10.683 0.000 -2.487) 10.969 6.523 ( -0.009 0.000 0.105) 0.105 6.525 ( -0.087 0.000 -0.124) 0.152 6.801 ( 1.285 0.000 1.483) 1.962 6.839 ( 0.517 0.000 -2.279) 2.337 6.928 ( -1.353 0.000 1.906) 2.338 6.957 ( -1.799 0.000 -1.073) 2.094 8.929 ( 6.514 0.000 1.613) 6.711 8.964 ( 6.699 0.000 -1.762) 6.927 9.281 ( -1.494 0.000 3.477) 3.785 9.355 ( -3.484 0.000 -3.478) 4.923 9.440 ( 5.552 0.000 0.125) 5.554 9.443 ( 5.571 0.000 -0.127) 5.572 9.770 ( -7.055 0.000 0.072) 7.055 9.770 ( 23.662 0.000 7.168) 24.724 9.772 ( -7.009 0.000 -0.069) 7.010 10.055 ( 31.063 0.000 -25.223) 40.014 10.409 ( 4.126 0.000 0.040) 4.126 10.410 ( 4.087 0.000 -0.039) 4.087 10.560 ( -1.901 0.000 0.198) 1.912 10.564 ( -2.042 0.000 -0.208) 2.052 10.758 ( -11.005 0.000 4.259) 11.800 10.836 ( 0.066 0.000 0.387) 0.393 10.844 ( -0.242 0.000 -0.388) 0.457 10.850 ( -6.563 0.000 -4.172) 7.777 11.077 ( 0.036 0.000 0.176) 0.179 11.081 ( -0.098 0.000 -0.166) 0.193 11.317 ( -1.491 0.000 3.299) 3.620 11.382 ( -0.835 0.000 -3.392) 3.493 11.491 ( -5.198 0.000 9.151) 10.524 11.554 ( -3.384 0.000 1.328) 3.635 11.917 ( 0.163 0.000 2.576) 2.581 12.032 ( -4.002 0.000 -8.040) 8.981 12.248 ( -2.607 0.000 3.344) 4.240 12.341 ( -5.239 0.000 -5.350) 7.488 12.720 ( 2.928 0.000 1.942) 3.513 12.767 ( 1.658 0.000 -2.638) 3.116 12.927 ( 0.409 0.000 4.258) 4.278 12.970 ( -1.282 0.000 0.310) 1.319 13.247 ( -1.494 0.000 7.651) 7.795 13.370 ( -4.412 0.000 -4.768) 6.496 13.683 ( 0.092 0.000 1.217) 1.221 13.703 ( -0.457 0.000 -0.790) 0.912 15.824 ( 6.629 0.000 0.689) 6.664 15.858 ( 6.310 0.000 -3.327) 7.133 16.023 ( -2.913 0.000 1.179) 3.142 16.031 ( -2.375 0.000 0.049) 2.375 18.204 ( 16.696 0.000 1.419) 16.757 18.289 ( 18.832 0.000 -9.092) 20.912 19.132 ( -24.424 0.000 10.204) 26.470 19.204 ( -22.131 0.000 0.086) 22.132 20.275 ( -0.001 0.000 0.006) 0.006 20.275 ( -0.006 0.000 -0.006) 0.009 20.584 ( 0.015 0.000 0.047) 0.049 20.585 ( -0.022 0.000 -0.047) 0.052 21.977 ( -0.533 0.000 0.634) 0.829 21.990 ( -1.811 0.000 -0.282) 1.833 22.270 ( 0.030 0.000 0.072) 0.078 22.271 ( -0.027 0.000 -0.088) 0.092 22.276 ( 0.023 0.000 0.043) 0.049 22.277 ( 0.011 0.000 -0.027) 0.029 22.425 ( 12.659 0.000 2.126) 12.836 22.566 ( 10.443 0.000 -13.639) 17.178 23.307 ( 0.048 0.000 0.023) 0.053 23.308 ( 0.047 0.000 -0.050) 0.069 23.311 ( -0.046 0.000 0.085) 0.096 23.313 ( -0.074 0.000 -0.058) 0.094 23.655 ( 1.547 0.000 5.670) 5.877 23.775 ( 1.221 0.000 -5.630) 5.760 23.809 ( -6.416 0.000 7.525) 9.889 23.890 ( -2.915 0.000 -1.388) 3.228 24.665 ( -0.834 0.000 0.576) 1.014 24.672 ( -1.133 0.000 -0.076) 1.136 24.714 ( -0.698 0.000 0.555) 0.892 24.717 ( -0.882 0.000 0.268) 0.922 25.279 ( 1.264 0.000 0.759) 1.475 25.302 ( 0.499 0.000 -1.445) 1.528 25.362 ( 1.355 0.000 0.197) 1.370 25.375 ( 0.840 0.000 -0.827) 1.178 ======================= Grid point 47 (18/30) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -3.700 0.000 0.764) 3.778 0.807 ( 3.700 0.000 0.764) 3.778 0.843 ( -16.744 0.000 3.025) 17.015 0.843 ( 16.744 0.000 3.025) 17.015 0.941 ( -21.935 0.000 -5.589) 22.635 0.941 ( 21.935 0.000 -5.589) 22.635 1.329 ( -4.933 0.000 -1.652) 5.203 1.329 ( 4.933 0.000 -1.652) 5.203 1.498 ( -5.510 0.000 1.658) 5.754 1.498 ( 5.510 0.000 1.658) 5.754 1.553 ( -8.719 0.000 1.863) 8.916 1.553 ( 8.719 0.000 1.863) 8.916 1.663 ( -2.410 0.000 0.068) 2.411 1.663 ( 2.410 0.000 0.068) 2.411 1.704 ( -8.552 0.000 7.376) 11.294 1.704 ( 8.552 0.000 7.376) 11.294 1.767 ( -2.354 0.000 -1.118) 2.606 1.767 ( 2.354 0.000 -1.118) 2.606 1.931 ( -0.914 0.000 -1.007) 1.359 1.931 ( 0.914 0.000 -1.007) 1.359 2.086 ( -2.250 0.000 -5.000) 5.483 2.086 ( 2.250 0.000 -5.000) 5.483 2.213 ( -1.822 0.000 -4.318) 4.687 2.213 ( 1.822 0.000 -4.318) 4.687 2.320 ( -2.669 0.000 1.891) 3.271 2.320 ( 2.669 0.000 1.891) 3.271 2.365 ( -1.140 0.000 2.795) 3.019 2.365 ( 1.140 0.000 2.795) 3.019 2.450 ( -4.041 0.000 3.956) 5.655 2.450 ( 4.041 0.000 3.956) 5.655 2.499 ( -1.948 0.000 0.575) 2.031 2.499 ( 1.948 0.000 0.575) 2.031 2.534 ( -6.450 0.000 -1.134) 6.549 2.534 ( 6.450 0.000 -1.134) 6.549 2.572 ( -3.089 0.000 -4.204) 5.217 2.572 ( 3.089 0.000 -4.204) 5.217 2.628 ( -2.084 0.000 -1.119) 2.366 2.628 ( 2.084 0.000 -1.119) 2.366 2.734 ( -4.663 0.000 1.953) 5.056 2.734 ( 4.663 0.000 1.953) 5.056 2.825 ( -4.565 0.000 2.615) 5.261 2.825 ( 4.565 0.000 2.615) 5.261 3.042 ( -4.882 0.000 -0.702) 4.933 3.042 ( 4.882 0.000 -0.702) 4.933 3.104 ( -3.028 0.000 -5.072) 5.908 3.104 ( 3.028 0.000 -5.072) 5.908 3.249 ( -2.322 0.000 -4.681) 5.225 3.249 ( 2.322 0.000 -4.681) 5.225 3.288 ( -2.906 0.000 1.085) 3.102 3.288 ( 2.906 0.000 1.085) 3.102 3.401 ( -6.934 0.000 7.848) 10.472 3.401 ( 6.934 0.000 7.848) 10.472 3.447 ( -5.080 0.000 -1.590) 5.323 3.447 ( 5.080 0.000 -1.590) 5.323 3.509 ( -3.094 0.000 -2.044) 3.708 3.509 ( 3.094 0.000 -2.044) 3.708 3.603 ( -5.518 0.000 2.307) 5.981 3.603 ( 5.518 0.000 2.307) 5.981 3.666 ( -2.509 0.000 1.956) 3.182 3.666 ( 2.509 0.000 1.956) 3.182 3.690 ( -3.106 0.000 -2.408) 3.930 3.690 ( 3.106 0.000 -2.408) 3.930 3.693 ( -2.381 0.000 -2.489) 3.444 3.693 ( 2.381 0.000 -2.489) 3.444 3.882 ( -4.050 0.000 2.591) 4.808 3.882 ( 4.050 0.000 2.591) 4.808 3.907 ( -2.275 0.000 0.778) 2.404 3.907 ( 2.275 0.000 0.778) 2.404 4.002 ( -2.043 0.000 2.251) 3.040 4.002 ( 2.043 0.000 2.251) 3.040 4.067 ( -2.945 0.000 -1.967) 3.541 4.067 ( 2.945 0.000 -1.967) 3.541 4.226 ( -2.533 0.000 -1.231) 2.817 4.226 ( 2.533 0.000 -1.231) 2.817 4.307 ( -2.061 0.000 -2.495) 3.236 4.307 ( 2.061 0.000 -2.495) 3.236 4.430 ( -1.167 0.000 1.351) 1.785 4.430 ( 1.167 0.000 1.351) 1.785 4.472 ( -2.294 0.000 0.660) 2.386 4.472 ( 2.294 0.000 0.660) 2.386 4.562 ( -0.011 0.000 -0.075) 0.076 4.562 ( 0.011 0.000 -0.075) 0.076 4.565 ( -2.131 0.000 -2.062) 2.965 4.565 ( 2.131 0.000 -2.062) 2.965 4.699 ( -0.662 0.000 -1.102) 1.286 4.699 ( 0.662 0.000 -1.102) 1.286 4.873 ( -1.251 0.000 0.613) 1.393 4.873 ( 1.251 0.000 0.613) 1.393 4.890 ( -1.606 0.000 -0.081) 1.608 4.890 ( 1.606 0.000 -0.081) 1.608 4.955 ( -4.444 0.000 5.732) 7.253 4.955 ( 4.444 0.000 5.732) 7.253 5.087 ( -3.393 0.000 -1.424) 3.680 5.087 ( 3.393 0.000 -1.424) 3.680 5.198 ( -1.550 0.000 0.065) 1.552 5.198 ( 1.550 0.000 0.065) 1.552 5.276 ( -1.454 0.000 1.682) 2.223 5.276 ( 1.454 0.000 1.682) 2.223 5.425 ( -2.142 0.000 2.311) 3.151 5.425 ( 2.142 0.000 2.311) 3.151 5.545 ( -2.563 0.000 -6.186) 6.697 5.545 ( 2.563 0.000 -6.186) 6.697 5.618 ( -0.051 0.000 0.022) 0.056 5.618 ( 0.051 0.000 0.022) 0.056 5.721 ( -1.482 0.000 0.335) 1.520 5.721 ( 1.482 0.000 0.335) 1.520 5.777 ( -0.384 0.000 -0.047) 0.387 5.777 ( 0.384 0.000 -0.047) 0.387 6.074 ( -0.042 0.000 0.004) 0.042 6.074 ( 0.042 0.000 0.004) 0.042 6.215 ( -0.192 0.000 0.126) 0.230 6.215 ( 0.192 0.000 0.126) 0.230 6.301 ( -3.118 0.000 0.709) 3.198 6.301 ( 3.118 0.000 0.709) 3.198 6.523 ( -0.067 0.000 0.000) 0.067 6.523 ( 0.067 0.000 0.000) 0.067 6.834 ( -1.317 0.000 0.041) 1.317 6.834 ( 1.317 0.000 0.041) 1.317 6.920 ( -1.106 0.000 -0.034) 1.107 6.920 ( 1.106 0.000 -0.034) 1.107 9.089 ( -4.031 0.000 -0.184) 4.036 9.089 ( 4.031 0.000 -0.184) 4.036 9.202 ( -4.961 0.000 0.497) 4.986 9.202 ( 4.961 0.000 0.497) 4.986 9.595 ( -4.246 0.000 0.003) 4.246 9.595 ( 4.246 0.000 0.003) 4.246 9.600 ( -4.210 0.000 -0.002) 4.210 9.600 ( 4.210 0.000 -0.002) 4.210 10.306 ( -18.648 0.000 4.766) 19.248 10.306 ( 18.648 0.000 4.766) 19.248 10.498 ( -1.558 0.000 -0.010) 1.558 10.498 ( 1.558 0.000 -0.010) 1.558 10.500 ( -1.694 0.000 0.010) 1.694 10.500 ( 1.694 0.000 0.010) 1.694 10.626 ( -11.685 0.000 -9.725) 15.202 10.626 ( 11.685 0.000 -9.725) 15.202 10.839 ( -0.213 0.000 -0.001) 0.213 10.839 ( 0.213 0.000 -0.001) 0.213 11.079 ( -0.094 0.000 0.001) 0.094 11.079 ( 0.094 0.000 0.001) 0.094 11.329 ( -2.456 0.000 3.225) 4.054 11.329 ( 2.456 0.000 3.225) 4.054 11.480 ( -2.664 0.000 1.689) 3.155 11.480 ( 2.664 0.000 1.689) 3.155 11.948 ( -2.810 0.000 -1.488) 3.180 11.948 ( 2.810 0.000 -1.488) 3.180 12.258 ( -2.521 0.000 -2.926) 3.862 12.258 ( 2.521 0.000 -2.926) 3.862 12.767 ( -1.340 0.000 0.388) 1.395 12.767 ( 1.340 0.000 0.388) 1.395 12.943 ( -1.054 0.000 2.124) 2.371 12.943 ( 1.054 0.000 2.124) 2.371 13.282 ( -3.381 0.000 0.143) 3.384 13.282 ( 3.381 0.000 0.143) 3.384 13.691 ( -0.598 0.000 0.004) 0.598 13.691 ( 0.598 0.000 0.004) 0.598 15.948 ( -1.523 0.000 -0.031) 1.524 15.948 ( 1.523 0.000 -0.031) 1.524 15.961 ( -0.141 0.000 0.097) 0.171 15.961 ( 0.141 0.000 0.097) 0.171 18.590 ( -7.921 0.000 -0.227) 7.924 18.590 ( 7.921 0.000 -0.227) 7.924 18.767 ( -6.599 0.000 0.274) 6.605 18.767 ( 6.599 0.000 0.274) 6.605 20.275 ( -0.003 0.000 0.000) 0.003 20.275 ( 0.003 0.000 0.000) 0.003 20.584 ( -0.026 0.000 -0.000) 0.026 20.584 ( 0.026 0.000 -0.000) 0.026 21.974 ( -0.222 0.000 0.513) 0.559 21.974 ( 0.222 0.000 0.513) 0.559 22.271 ( -0.044 0.000 0.005) 0.045 22.271 ( 0.044 0.000 0.005) 0.045 22.277 ( -0.023 0.000 -0.005) 0.023 22.277 ( 0.023 0.000 -0.005) 0.023 22.613 ( -4.186 0.000 -3.595) 5.518 22.613 ( 4.186 0.000 -3.595) 5.518 23.309 ( -0.036 0.000 0.001) 0.036 23.309 ( 0.036 0.000 0.000) 0.036 23.311 ( -0.055 0.000 -0.001) 0.055 23.311 ( 0.055 0.000 -0.001) 0.055 23.705 ( -3.165 0.000 6.783) 7.486 23.705 ( 3.165 0.000 6.783) 7.486 23.825 ( -2.770 0.000 -4.414) 5.212 23.825 ( 2.770 0.000 -4.414) 5.212 24.662 ( -0.167 0.000 -0.072) 0.182 24.662 ( 0.167 0.000 -0.072) 0.182 24.704 ( -0.184 0.000 0.304) 0.355 24.704 ( 0.184 0.000 0.304) 0.355 25.300 ( -0.582 0.000 -0.036) 0.583 25.300 ( 0.582 0.000 -0.036) 0.583 25.381 ( -0.317 0.000 -0.173) 0.361 25.381 ( 0.317 0.000 -0.173) 0.361 ======================= Grid point 50 (19/30) ======================= q-point: ( 0.00 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 0.000 14.705 12.835) 19.518 0.689 ( 0.000 15.862 17.122) 23.340 0.859 ( 0.000 8.177 -14.388) 16.549 1.003 ( 0.000 28.726 4.146) 29.023 1.117 ( 0.000 11.265 -16.400) 19.896 1.159 ( 0.000 19.628 -4.508) 20.139 1.387 ( 0.000 13.907 3.800) 14.417 1.433 ( 0.000 -1.072 0.397) 1.143 1.458 ( 0.000 7.314 2.713) 7.801 1.527 ( 0.000 13.453 -2.167) 13.627 1.622 ( 0.000 14.311 1.384) 14.378 1.644 ( 0.000 11.852 -0.636) 11.869 1.784 ( 0.000 1.008 7.940) 8.003 1.872 ( 0.000 2.307 -0.166) 2.313 1.918 ( 0.000 0.574 0.040) 0.575 1.926 ( 0.000 5.706 -0.577) 5.735 2.010 ( 0.000 2.582 -1.242) 2.865 2.057 ( 0.000 -0.077 -0.407) 0.415 2.092 ( 0.000 1.296 4.719) 4.894 2.125 ( 0.000 8.786 -0.922) 8.834 2.179 ( 0.000 2.811 0.765) 2.913 2.215 ( 0.000 5.162 -5.219) 7.341 2.244 ( 0.000 6.039 -2.120) 6.400 2.255 ( 0.000 6.427 0.848) 6.483 2.282 ( 0.000 4.741 -3.008) 5.615 2.283 ( 0.000 8.262 -4.163) 9.252 2.322 ( 0.000 0.782 -1.708) 1.879 2.337 ( 0.000 5.141 -2.199) 5.591 2.442 ( 0.000 5.879 4.962) 7.693 2.504 ( 0.000 3.601 -0.024) 3.601 2.529 ( 0.000 6.255 4.267) 7.572 2.565 ( 0.000 7.133 -0.987) 7.201 2.571 ( 0.000 6.003 -2.315) 6.434 2.615 ( 0.000 3.122 -3.434) 4.641 2.627 ( 0.000 3.370 -0.937) 3.498 2.631 ( 0.000 9.958 -1.298) 10.042 2.708 ( 0.000 5.784 1.383) 5.947 2.759 ( 0.000 3.726 -3.592) 5.176 2.773 ( 0.000 11.865 3.391) 12.340 2.834 ( 0.000 4.682 1.484) 4.912 2.864 ( 0.000 1.471 0.570) 1.578 2.909 ( 0.000 1.975 1.337) 2.385 2.979 ( 0.000 -2.138 2.498) 3.288 3.051 ( 0.000 0.197 -0.307) 0.365 3.072 ( 0.000 -1.962 6.735) 7.015 3.138 ( 0.000 -0.173 -4.837) 4.840 3.173 ( 0.000 5.854 -1.653) 6.083 3.216 ( 0.000 -1.838 -6.503) 6.758 3.216 ( 0.000 2.829 4.806) 5.577 3.305 ( 0.000 0.090 -3.263) 3.264 3.347 ( 0.000 -0.383 1.720) 1.762 3.364 ( 0.000 -6.630 0.334) 6.639 3.424 ( 0.000 2.333 -0.050) 2.334 3.436 ( 0.000 -1.464 1.608) 2.174 3.467 ( 0.000 -5.711 0.984) 5.795 3.520 ( 0.000 -1.278 0.382) 1.334 3.564 ( 0.000 -3.447 3.145) 4.666 3.582 ( 0.000 -0.158 0.839) 0.854 3.611 ( 0.000 -1.676 -1.111) 2.010 3.625 ( 0.000 -1.311 -3.096) 3.362 3.720 ( 0.000 -2.851 0.909) 2.992 3.735 ( 0.000 -0.443 -0.876) 0.982 3.765 ( 0.000 0.265 -1.904) 1.922 3.801 ( 0.000 -5.207 0.594) 5.241 3.813 ( 0.000 0.552 -4.792) 4.824 3.824 ( 0.000 -6.791 -3.079) 7.457 3.938 ( 0.000 2.701 0.431) 2.735 3.939 ( 0.000 0.360 0.242) 0.433 4.005 ( 0.000 -1.587 1.229) 2.008 4.011 ( 0.000 -1.399 -0.388) 1.452 4.101 ( 0.000 7.077 2.681) 7.568 4.122 ( 0.000 1.805 0.105) 1.808 4.251 ( 0.000 -1.698 4.995) 5.275 4.318 ( 0.000 -2.737 -1.794) 3.273 4.338 ( 0.000 -0.260 1.384) 1.408 4.367 ( 0.000 0.174 0.730) 0.751 4.408 ( 0.000 0.574 4.328) 4.366 4.434 ( 0.000 0.231 1.739) 1.755 4.491 ( 0.000 1.178 -4.451) 4.605 4.496 ( 0.000 3.877 -1.422) 4.129 4.520 ( 0.000 0.644 2.755) 2.829 4.590 ( 0.000 5.430 -5.319) 7.601 4.646 ( 0.000 1.061 0.841) 1.354 4.650 ( 0.000 4.749 0.512) 4.776 4.722 ( 0.000 -2.364 2.399) 3.368 4.728 ( 0.000 5.224 -0.686) 5.269 4.771 ( 0.000 4.460 -4.128) 6.077 4.799 ( 0.000 1.262 -4.207) 4.392 4.817 ( 0.000 -2.073 0.803) 2.223 4.864 ( 0.000 -2.512 -3.803) 4.558 5.006 ( 0.000 4.427 5.686) 7.206 5.044 ( 0.000 -1.238 0.712) 1.428 5.060 ( 0.000 3.484 4.968) 6.068 5.130 ( 0.000 -1.723 4.389) 4.715 5.147 ( 0.000 -6.109 3.234) 6.912 5.219 ( 0.000 2.885 -4.804) 5.604 5.263 ( 0.000 5.272 -1.430) 5.463 5.296 ( 0.000 1.009 -3.505) 3.647 5.312 ( 0.000 -4.266 -1.466) 4.510 5.352 ( 0.000 2.928 -2.243) 3.689 5.487 ( 0.000 -3.098 1.221) 3.330 5.500 ( 0.000 -6.962 0.356) 6.971 5.503 ( 0.000 -3.680 1.204) 3.872 5.561 ( 0.000 2.864 -5.056) 5.811 5.762 ( 0.000 6.675 -0.170) 6.678 5.770 ( 0.000 7.118 -1.730) 7.325 5.867 ( 0.000 7.632 1.049) 7.703 5.891 ( 0.000 7.836 -1.193) 7.927 6.094 ( 0.000 -0.466 0.187) 0.502 6.099 ( 0.000 0.665 -0.265) 0.716 6.291 ( 0.000 -0.358 3.378) 3.397 6.313 ( 0.000 7.760 0.025) 7.760 6.399 ( 0.000 0.746 0.186) 0.769 6.400 ( 0.000 -8.465 0.264) 8.469 6.640 ( 0.000 7.067 1.311) 7.187 6.660 ( 0.000 5.897 -0.655) 5.934 6.901 ( 0.000 10.592 1.983) 10.776 6.953 ( 0.000 10.537 -2.791) 10.900 7.192 ( 0.000 14.851 2.728) 15.099 7.321 ( 0.000 17.331 -12.642) 21.452 8.785 ( 0.000 -7.824 1.339) 7.938 8.805 ( 0.000 -7.936 -0.744) 7.971 9.081 ( 0.000 -4.504 1.028) 4.620 9.104 ( 0.000 -4.252 -1.255) 4.434 9.392 ( 0.000 0.748 0.136) 0.760 9.394 ( 0.000 1.295 -0.109) 1.299 9.521 ( 0.000 -4.054 0.229) 4.060 9.528 ( 0.000 -4.418 -0.391) 4.435 9.879 ( 0.000 2.049 0.124) 2.053 9.881 ( 0.000 2.193 -0.114) 2.196 10.409 ( 0.000 4.515 0.176) 4.519 10.410 ( 0.000 4.543 -0.039) 4.543 10.667 ( 0.000 6.439 0.091) 6.440 10.683 ( 0.000 7.021 -2.145) 7.342 10.855 ( 0.000 -2.002 1.217) 2.343 10.869 ( 0.000 -1.618 0.379) 1.662 10.881 ( 0.000 4.035 0.715) 4.098 10.904 ( 0.000 3.524 -2.019) 4.061 11.121 ( 0.000 3.995 0.175) 3.999 11.125 ( 0.000 4.184 -0.239) 4.191 11.347 ( 0.000 -0.413 -0.428) 0.594 11.360 ( 0.000 -1.572 -1.754) 2.355 11.446 ( 0.000 -12.876 11.391) 17.192 11.519 ( 0.000 -6.286 0.996) 6.365 11.884 ( 0.000 -3.434 3.373) 4.814 12.011 ( 0.000 -5.612 -8.483) 10.172 12.254 ( 0.000 -6.964 3.456) 7.774 12.277 ( 0.000 -10.373 2.880) 10.765 12.636 ( 0.000 -2.258 1.693) 2.822 12.686 ( 0.000 -2.693 -3.219) 4.197 12.873 ( 0.000 -4.427 3.794) 5.830 12.901 ( 0.000 -6.054 1.322) 6.196 13.143 ( 0.000 -8.102 9.529) 12.508 13.308 ( 0.000 -9.129 -6.688) 11.316 13.634 ( 0.000 -4.714 1.655) 4.996 13.660 ( 0.000 -4.729 -0.880) 4.810 15.694 ( 0.000 -2.386 0.492) 2.436 15.705 ( 0.000 -2.285 -0.589) 2.360 15.972 ( 0.000 -5.248 2.563) 5.841 15.999 ( 0.000 -4.750 -0.483) 4.775 17.947 ( 0.000 -3.385 0.966) 3.520 17.968 ( 0.000 -3.351 -1.039) 3.509 19.010 ( 0.000 -24.061 13.714) 27.695 19.175 ( 0.000 -22.667 -3.888) 22.998 20.476 ( 0.000 14.258 3.244) 14.623 20.576 ( 0.000 12.524 -6.743) 14.224 20.711 ( 0.000 11.321 0.600) 11.337 20.722 ( 0.000 11.123 -0.185) 11.124 21.950 ( 0.000 -11.475 1.030) 11.521 21.968 ( 0.000 -11.250 -0.503) 11.261 21.986 ( 0.000 -1.050 0.913) 1.392 22.011 ( 0.000 -2.720 -1.316) 3.022 22.451 ( 0.000 14.311 1.709) 14.413 22.502 ( 0.000 15.932 -3.146) 16.239 22.531 ( 0.000 13.798 2.421) 14.009 22.601 ( 0.000 11.869 -4.538) 12.707 23.434 ( 0.000 10.845 0.055) 10.845 23.441 ( 0.000 11.122 -0.642) 11.140 23.500 ( 0.000 12.566 2.850) 12.885 23.576 ( 0.000 7.313 -4.529) 8.601 23.638 ( 0.000 0.535 5.835) 5.860 23.766 ( 0.000 1.274 -6.517) 6.640 23.979 ( 0.000 6.870 5.183) 8.606 24.163 ( 0.000 16.370 -16.691) 23.379 24.644 ( 0.000 -4.194 0.538) 4.228 24.651 ( 0.000 -4.626 0.094) 4.627 24.692 ( 0.000 -3.276 0.405) 3.301 24.702 ( 0.000 -1.904 -0.622) 2.003 25.252 ( 0.000 -0.747 0.370) 0.834 25.265 ( 0.000 -0.984 -0.874) 1.316 25.315 ( 0.000 -2.292 1.090) 2.538 25.331 ( 0.000 -2.685 -0.386) 2.713 ======================= Grid point 51 (20/30) ======================= q-point: ( 0.25 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 11.966 17.415 2.914) 21.329 0.784 ( -0.187 11.977 -11.068) 16.309 0.873 ( 11.532 14.201 8.742) 20.275 1.067 ( 4.778 20.924 -7.966) 22.893 1.230 ( 5.082 14.214 2.392) 15.283 1.265 ( -2.714 5.616 4.807) 7.875 1.300 ( -3.658 5.048 -0.396) 6.247 1.408 ( 0.229 3.326 -5.175) 6.156 1.464 ( 1.731 12.250 4.423) 13.138 1.575 ( 0.464 6.176 -1.411) 6.352 1.638 ( 1.311 15.334 3.602) 15.805 1.688 ( -4.188 4.234 6.707) 8.969 1.703 ( 2.178 9.236 0.210) 9.491 1.810 ( -4.042 5.350 -1.593) 6.892 1.880 ( -3.327 9.756 1.372) 10.398 1.892 ( -2.732 5.231 0.706) 5.944 1.955 ( -6.142 5.564 2.263) 8.591 2.018 ( -6.364 6.011 3.057) 9.272 2.041 ( -7.358 4.966 -4.208) 9.823 2.062 ( -0.622 9.378 -3.073) 9.888 2.097 ( -0.866 2.434 0.072) 2.584 2.135 ( -4.704 0.933 -1.152) 4.932 2.167 ( -0.843 4.290 -3.565) 5.641 2.241 ( -1.894 5.313 -8.979) 10.604 2.293 ( 3.808 1.732 0.641) 4.232 2.345 ( 5.783 4.937 -2.783) 8.097 2.388 ( 5.022 2.435 0.805) 5.639 2.418 ( 3.958 4.776 -0.377) 6.214 2.446 ( 0.176 5.703 5.922) 8.223 2.511 ( 0.899 3.103 4.104) 5.223 2.540 ( -2.022 4.272 -0.292) 4.736 2.566 ( 3.876 4.560 -1.406) 6.147 2.575 ( -0.236 6.748 0.415) 6.765 2.598 ( -2.381 5.530 -2.426) 6.491 2.618 ( 0.098 4.567 -0.690) 4.619 2.647 ( -2.042 8.033 -2.589) 8.683 2.660 ( -2.763 5.282 -0.160) 5.963 2.674 ( -0.285 3.457 -1.140) 3.651 2.772 ( -1.211 9.324 2.007) 9.614 2.813 ( -1.187 3.367 -2.298) 4.245 2.908 ( -3.063 2.435 6.469) 7.560 2.961 ( -1.122 0.214 4.594) 4.733 3.011 ( 5.002 2.462 0.499) 5.597 3.078 ( 0.512 -2.620 -1.335) 2.985 3.103 ( 1.716 0.610 0.037) 1.822 3.144 ( -1.236 0.523 -0.842) 1.585 3.178 ( -1.458 -1.362 -0.471) 2.051 3.186 ( 2.841 2.178 0.621) 3.633 3.215 ( 0.839 -1.575 -2.345) 2.946 3.260 ( -1.006 2.682 -3.955) 4.884 3.369 ( -1.209 -1.419 2.930) 3.473 3.399 ( 1.913 -0.882 0.822) 2.261 3.404 ( 2.453 -0.347 2.701) 3.665 3.447 ( 0.478 -1.788 0.972) 2.090 3.481 ( 2.073 -3.619 0.163) 4.174 3.548 ( -2.215 -1.542 -0.121) 2.701 3.576 ( -0.039 -0.356 -2.275) 2.303 3.601 ( 1.008 -2.468 -3.769) 4.616 3.637 ( 0.484 -0.849 -0.680) 1.191 3.646 ( 0.232 -0.397 -0.006) 0.459 3.664 ( -2.198 -0.702 0.023) 2.308 3.689 ( -1.702 -1.895 -0.525) 2.601 3.738 ( -0.955 -0.026 -0.771) 1.228 3.756 ( -1.611 -1.836 -3.152) 3.987 3.804 ( 0.542 -3.246 2.083) 3.895 3.847 ( 0.686 -5.273 -1.468) 5.517 3.903 ( -2.005 3.958 2.186) 4.946 3.963 ( 0.515 -0.982 -1.970) 2.261 3.976 ( -2.158 -1.015 2.397) 3.381 4.019 ( 1.181 -0.137 -1.665) 2.046 4.097 ( -1.206 1.528 3.045) 3.614 4.139 ( 0.023 5.301 -0.544) 5.329 4.219 ( -2.844 -0.528 1.592) 3.302 4.278 ( -4.389 -1.009 -2.365) 5.087 4.290 ( 0.827 -2.477 3.704) 4.532 4.332 ( -1.418 0.374 4.832) 5.050 4.376 ( -0.075 -0.812 -2.662) 2.784 4.432 ( -2.598 0.082 -3.591) 4.433 4.508 ( 0.014 1.863 1.695) 2.518 4.537 ( 2.348 2.923 2.075) 4.285 4.558 ( 1.723 1.786 -2.201) 3.317 4.590 ( 0.026 4.542 -2.739) 5.303 4.641 ( 0.207 2.773 0.380) 2.807 4.679 ( 0.614 4.197 -2.541) 4.944 4.709 ( 1.022 3.987 1.109) 4.262 4.736 ( -1.660 3.165 -1.782) 3.993 4.794 ( 4.159 0.977 2.552) 4.976 4.832 ( 1.564 -1.859 0.825) 2.566 4.854 ( 2.251 -1.432 -2.314) 3.532 4.883 ( 2.233 -1.695 -2.847) 3.996 4.957 ( -3.188 4.065 3.694) 6.351 4.978 ( -2.557 1.801 1.345) 3.404 5.077 ( -1.274 -0.115 2.225) 2.566 5.118 ( -1.721 -1.618 1.008) 2.569 5.146 ( -0.961 -2.624 1.889) 3.373 5.170 ( -0.364 -3.671 0.586) 3.735 5.297 ( 2.822 3.056 -0.057) 4.160 5.320 ( 2.463 2.596 -1.528) 3.891 5.349 ( 2.064 -2.414 0.270) 3.187 5.379 ( 1.255 1.020 -1.236) 2.035 5.476 ( -0.009 -1.756 1.154) 2.101 5.522 ( 0.785 -3.399 -1.083) 3.653 5.541 ( 2.927 -4.445 1.623) 5.564 5.604 ( 1.693 -1.952 -6.657) 7.141 5.742 ( -1.507 5.626 0.047) 5.825 5.750 ( -1.177 5.066 -0.646) 5.241 5.869 ( 0.197 7.971 0.715) 8.006 5.886 ( -0.444 8.121 -0.904) 8.183 6.094 ( 0.090 -0.078 0.138) 0.183 6.099 ( 0.006 0.388 -0.441) 0.587 6.237 ( -3.658 -5.049 5.458) 8.286 6.302 ( -2.472 0.037 -1.522) 2.903 6.334 ( -2.005 5.914 1.003) 6.325 6.361 ( -2.687 5.774 -1.480) 6.539 6.634 ( -0.143 8.492 0.622) 8.516 6.645 ( -0.698 8.287 -0.391) 8.326 6.918 ( 1.511 10.740 1.609) 10.965 6.963 ( 0.841 10.813 -2.715) 11.181 7.116 ( -5.379 13.728 0.608) 14.756 7.131 ( -7.677 14.989 -0.909) 16.865 8.850 ( 6.315 -7.149 1.224) 9.617 8.875 ( 6.412 -7.980 -1.157) 10.302 9.171 ( -2.281 -9.244 1.637) 9.661 9.205 ( -2.149 -11.741 -1.606) 12.043 9.460 ( 5.837 1.578 0.201) 6.050 9.465 ( 5.970 1.523 -0.343) 6.171 9.737 ( 22.140 -2.945 5.819) 23.080 9.794 ( -6.602 2.122 0.256) 6.939 9.796 ( -6.860 2.137 -0.173) 7.187 9.941 ( 29.418 -8.583 -15.349) 34.274 10.461 ( 3.783 4.090 0.383) 5.584 10.467 ( 4.477 4.671 -0.086) 6.471 10.632 ( -3.352 4.814 0.215) 5.870 10.651 ( -2.823 6.210 -1.912) 7.085 10.730 ( -10.566 -1.429 4.186) 11.454 10.803 ( -7.025 -2.767 -2.181) 7.859 10.884 ( 0.316 4.239 0.430) 4.273 10.905 ( -0.359 4.573 -1.889) 4.961 11.122 ( 0.090 4.024 -0.009) 4.025 11.124 ( -0.070 4.062 -0.176) 4.067 11.305 ( -2.034 -1.020 3.318) 4.023 11.356 ( -2.445 -3.094 0.245) 3.951 11.394 ( -0.833 -7.104 7.125) 10.096 11.486 ( -2.963 -6.296 -0.239) 6.963 11.885 ( 0.495 -2.837 1.844) 3.420 11.977 ( -3.084 -4.944 -6.575) 8.785 12.198 ( -1.451 -4.625 2.345) 5.384 12.259 ( -2.456 -6.946 -2.710) 7.850 12.680 ( 2.717 -3.430 1.815) 4.737 12.717 ( 1.350 -4.061 -1.774) 4.633 12.878 ( 0.483 -4.379 3.127) 5.402 12.900 ( -0.178 -5.527 1.260) 5.671 13.164 ( 2.002 -5.784 5.868) 8.479 13.278 ( -2.445 -7.469 -4.846) 9.234 13.635 ( 0.146 -4.634 1.153) 4.777 13.654 ( -0.455 -4.707 -0.761) 4.790 15.779 ( 6.041 -3.945 0.754) 7.254 15.804 ( 6.157 -4.311 -1.935) 7.761 15.956 ( -1.522 -4.741 1.935) 5.343 15.978 ( -2.053 -4.551 -0.467) 5.015 18.139 ( 14.604 -5.807 0.518) 15.724 18.171 ( 16.797 -8.639 -3.009) 19.127 18.855 ( -12.654 -17.637 9.578) 23.726 18.981 ( -16.075 -17.493 -3.440) 24.005 20.449 ( -1.545 13.948 1.736) 14.140 20.496 ( -4.524 14.498 -2.801) 15.443 20.711 ( 0.081 11.515 0.383) 11.522 20.719 ( -0.218 11.731 -0.299) 11.737 21.961 ( 0.147 -3.035 0.566) 3.091 21.972 ( 0.078 -1.237 -0.283) 1.271 22.038 ( 3.927 -13.921 0.663) 14.479 22.060 ( 2.656 -11.509 -1.246) 11.877 22.436 ( -0.605 14.026 1.133) 14.085 22.460 ( -1.809 14.819 -0.879) 14.955 22.599 ( 4.035 11.408 0.674) 12.119 22.650 ( 2.497 7.896 -4.107) 9.244 23.432 ( -0.025 10.696 0.305) 10.701 23.441 ( -0.144 11.098 -0.534) 11.112 23.508 ( 0.835 12.725 1.444) 12.834 23.565 ( -1.033 8.501 -4.141) 9.513 23.660 ( 2.155 1.559 6.318) 6.855 23.786 ( 1.838 1.529 -5.771) 6.247 23.915 ( -6.362 7.535 2.521) 10.179 23.971 ( -10.502 13.904 -3.513) 17.775 24.632 ( -0.333 -3.179 0.376) 3.219 24.637 ( -0.415 -3.289 0.049) 3.315 24.681 ( -0.924 -3.288 0.529) 3.456 24.687 ( -0.801 -2.465 -0.043) 2.593 25.266 ( 0.910 -1.284 0.503) 1.653 25.282 ( 0.430 -1.888 -1.045) 2.200 25.333 ( 1.211 -2.611 0.318) 2.896 25.342 ( 0.774 -2.858 -0.312) 2.977 ======================= Grid point 52 (21/30) ======================= q-point: (-0.50 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -10.635 8.880 1.877) 13.982 0.928 ( 10.635 8.880 1.877) 13.982 1.002 ( -15.325 10.883 -3.434) 19.107 1.002 ( 15.325 10.883 -3.434) 19.107 1.148 ( -6.529 19.354 2.168) 20.541 1.148 ( 6.529 19.354 2.168) 20.541 1.376 ( -3.101 1.240 -2.271) 4.039 1.376 ( 3.101 1.240 -2.271) 4.039 1.500 ( -3.959 1.507 0.434) 4.258 1.500 ( 3.959 1.507 0.434) 4.258 1.653 ( -2.172 11.302 3.056) 11.908 1.653 ( 2.172 11.302 3.056) 11.908 1.811 ( -3.968 6.578 -0.977) 7.744 1.811 ( 3.968 6.578 -0.977) 7.744 1.819 ( -1.646 9.388 0.313) 9.537 1.819 ( 1.646 9.388 0.313) 9.537 1.869 ( -3.982 12.184 1.994) 12.973 1.869 ( 3.982 12.184 1.994) 12.973 2.028 ( -2.875 6.584 1.966) 7.449 2.028 ( 2.875 6.584 1.966) 7.449 2.084 ( -1.607 2.288 -2.397) 3.683 2.084 ( 1.607 2.288 -2.397) 3.683 2.193 ( -2.499 2.634 -5.526) 6.612 2.193 ( 2.499 2.634 -5.526) 6.612 2.395 ( -3.767 3.160 4.537) 6.690 2.395 ( 3.767 3.160 4.537) 6.690 2.456 ( -3.005 7.234 1.194) 7.924 2.456 ( 3.005 7.234 1.194) 7.924 2.488 ( -3.521 5.057 2.606) 6.691 2.488 ( 3.521 5.057 2.606) 6.691 2.551 ( -2.240 0.965 -2.467) 3.469 2.551 ( 2.240 0.965 -2.467) 3.469 2.588 ( -2.039 4.507 -2.352) 5.478 2.588 ( 2.039 4.507 -2.352) 5.478 2.602 ( -1.805 4.348 -3.325) 5.764 2.602 ( 1.805 4.348 -3.325) 5.764 2.682 ( -2.124 6.198 -0.126) 6.553 2.682 ( 2.124 6.198 -0.126) 6.553 2.791 ( -4.939 4.287 4.280) 7.817 2.791 ( 4.939 4.287 4.280) 7.817 2.861 ( -6.147 4.557 0.624) 7.678 2.861 ( 6.147 4.557 0.624) 7.678 3.039 ( -3.171 -0.170 2.112) 3.814 3.039 ( 3.171 -0.170 2.112) 3.814 3.121 ( -1.626 1.636 -2.974) 3.763 3.121 ( 1.626 1.636 -2.974) 3.763 3.194 ( -2.114 -2.991 -3.051) 4.767 3.194 ( 2.114 -2.991 -3.051) 4.767 3.277 ( -2.419 0.228 0.296) 2.448 3.277 ( 2.419 0.228 0.296) 2.448 3.402 ( -6.639 -2.046 -0.894) 7.004 3.402 ( 6.639 -2.046 -0.894) 7.004 3.440 ( -2.249 -1.582 2.503) 3.718 3.440 ( 2.249 -1.582 2.503) 3.718 3.497 ( -1.024 -0.925 -0.981) 1.693 3.497 ( 1.024 -0.925 -0.981) 1.693 3.581 ( -2.912 1.367 -2.984) 4.388 3.581 ( 2.912 1.367 -2.984) 4.388 3.627 ( -1.836 -0.590 2.043) 2.810 3.627 ( 1.836 -0.590 2.043) 2.810 3.686 ( -1.044 -0.296 0.665) 1.273 3.686 ( 1.044 -0.296 0.665) 1.273 3.728 ( -1.607 -1.003 -1.504) 2.419 3.728 ( 1.607 -1.003 -1.504) 2.419 3.839 ( -1.538 -4.307 2.300) 5.120 3.839 ( 1.538 -4.307 2.300) 5.120 3.917 ( -2.804 3.714 1.735) 4.967 3.917 ( 2.804 3.714 1.735) 4.967 4.005 ( -4.480 -2.197 1.704) 5.272 4.005 ( 4.480 -2.197 1.704) 5.272 4.089 ( -4.144 2.434 -4.075) 6.300 4.089 ( 4.144 2.434 -4.075) 6.300 4.209 ( -0.587 -0.805 0.455) 1.096 4.209 ( 0.587 -0.805 0.455) 1.096 4.330 ( -1.174 -0.453 2.436) 2.742 4.330 ( 1.174 -0.453 2.436) 2.742 4.373 ( -1.450 -0.489 -2.330) 2.788 4.373 ( 1.450 -0.489 -2.330) 2.788 4.526 ( -2.051 1.132 -1.213) 2.638 4.526 ( 2.051 1.132 -1.213) 2.638 4.582 ( -1.219 3.894 0.284) 4.090 4.582 ( 1.219 3.894 0.284) 4.090 4.681 ( -1.993 0.185 -0.664) 2.109 4.681 ( 1.993 0.185 -0.664) 2.109 4.706 ( -0.614 7.370 -1.055) 7.470 4.706 ( 0.614 7.370 -1.055) 7.470 4.855 ( -1.068 -1.836 1.321) 2.502 4.855 ( 1.068 -1.836 1.321) 2.502 4.894 ( -1.913 1.378 0.984) 2.555 4.894 ( 1.913 1.378 0.984) 2.555 4.948 ( -2.388 0.325 2.307) 3.336 4.948 ( 2.388 0.325 2.307) 3.336 5.064 ( -2.267 -1.088 -0.912) 2.675 5.064 ( 2.267 -1.088 -0.912) 2.675 5.153 ( -1.078 -3.396 0.722) 3.635 5.153 ( 1.078 -3.396 0.722) 3.635 5.350 ( -0.951 2.260 0.986) 2.643 5.350 ( 0.951 2.260 0.986) 2.643 5.382 ( -0.758 -1.033 0.796) 1.509 5.382 ( 0.758 -1.033 0.796) 1.509 5.503 ( -2.064 -2.205 -3.135) 4.353 5.503 ( 2.064 -2.205 -3.135) 4.353 5.598 ( -1.776 -3.451 -0.934) 3.992 5.598 ( 1.776 -3.451 -0.934) 3.992 5.731 ( -0.506 3.306 0.192) 3.350 5.731 ( 0.506 3.306 0.192) 3.350 5.876 ( -0.434 8.321 -0.135) 8.333 5.876 ( 0.434 8.321 -0.135) 8.333 6.098 ( -0.197 0.465 -0.039) 0.506 6.098 ( 0.197 0.465 -0.039) 0.506 6.219 ( -2.485 -5.644 0.956) 6.241 6.219 ( 2.485 -5.644 0.956) 6.241 6.332 ( -0.622 11.101 -0.238) 11.121 6.332 ( 0.622 11.101 -0.238) 11.121 6.636 ( -0.233 9.174 0.024) 9.177 6.636 ( 0.233 9.174 0.024) 9.177 6.961 ( -1.923 11.562 -0.364) 11.726 6.961 ( 1.923 11.562 -0.364) 11.726 7.047 ( -1.226 11.326 0.285) 11.395 7.047 ( 1.226 11.326 0.285) 11.395 9.006 ( -3.849 -7.406 -0.089) 8.347 9.006 ( 3.849 -7.406 -0.089) 8.347 9.078 ( -4.233 -10.505 0.301) 11.330 9.078 ( 4.233 -10.505 0.301) 11.330 9.617 ( -4.221 1.985 -0.013) 4.665 9.617 ( 4.221 1.985 -0.013) 4.665 9.625 ( -4.124 2.131 -0.009) 4.642 9.625 ( 4.124 2.131 -0.009) 4.642 10.241 ( -16.152 -5.324 3.100) 17.287 10.241 ( 16.152 -5.324 3.100) 17.287 10.518 ( -8.722 -4.819 -4.429) 10.904 10.518 ( 8.722 -4.819 -4.429) 10.904 10.570 ( -0.219 4.592 0.138) 4.599 10.570 ( 0.219 4.592 0.138) 4.599 10.605 ( -3.979 5.245 -1.932) 6.862 10.605 ( 3.979 5.245 -1.932) 6.862 10.894 ( -0.541 4.736 -0.608) 4.806 10.894 ( 0.541 4.736 -0.608) 4.806 11.123 ( -0.028 4.085 -0.189) 4.089 11.123 ( 0.028 4.085 -0.189) 4.089 11.301 ( -1.614 -2.534 4.334) 5.273 11.301 ( 1.614 -2.534 4.334) 5.273 11.420 ( -2.505 -5.246 0.037) 5.814 11.420 ( 2.505 -5.246 0.037) 5.814 11.914 ( -2.209 -3.201 -1.153) 4.056 11.914 ( 2.209 -3.201 -1.153) 4.056 12.208 ( -1.841 -4.675 -2.226) 5.496 12.208 ( 1.841 -4.675 -2.226) 5.496 12.721 ( -0.950 -4.030 0.400) 4.160 12.721 ( 0.950 -4.030 0.400) 4.160 12.891 ( -0.608 -4.621 1.812) 5.001 12.891 ( 0.608 -4.621 1.812) 5.001 13.219 ( -2.804 -5.430 -0.019) 6.111 13.219 ( 2.804 -5.430 -0.019) 6.111 13.643 ( -0.558 -4.635 0.005) 4.669 13.643 ( 0.558 -4.635 0.005) 4.669 15.891 ( -1.706 -4.774 0.037) 5.070 15.891 ( 1.706 -4.774 0.037) 5.070 15.917 ( -1.333 -3.972 0.082) 4.191 15.917 ( 1.333 -3.972 0.082) 4.191 18.484 ( -8.089 -9.144 0.445) 12.217 18.484 ( 8.089 -9.144 0.445) 12.217 18.604 ( -9.887 -13.408 -0.110) 16.659 18.604 ( 9.887 -13.408 -0.110) 16.659 20.439 ( -0.880 13.730 -0.077) 13.758 20.439 ( 0.880 13.730 -0.077) 13.758 20.714 ( -0.200 11.754 -0.066) 11.756 20.714 ( 0.200 11.754 -0.066) 11.756 21.968 ( -0.363 -0.520 0.487) 0.800 21.968 ( 0.363 -0.520 0.487) 0.800 22.087 ( -0.439 -14.129 -0.512) 14.145 22.087 ( 0.439 -14.129 -0.512) 14.145 22.435 ( -0.535 13.919 0.293) 13.932 22.435 ( 0.535 13.919 0.293) 13.932 22.664 ( -1.428 7.084 -1.686) 7.421 22.664 ( 1.428 7.084 -1.686) 7.421 23.436 ( -0.292 10.844 0.144) 10.849 23.436 ( 0.292 10.844 0.144) 10.849 23.535 ( -1.545 11.488 -2.007) 11.764 23.535 ( 1.545 11.488 -2.007) 11.764 23.742 ( -5.825 5.991 6.480) 10.574 23.742 ( 5.825 5.991 6.480) 10.574 23.850 ( -3.615 4.132 -4.095) 6.849 23.850 ( 3.615 4.132 -4.095) 6.849 24.634 ( -0.252 -2.623 0.019) 2.635 24.634 ( 0.252 -2.623 0.019) 2.635 24.671 ( -0.347 -3.091 0.185) 3.116 24.671 ( 0.347 -3.091 0.185) 3.116 25.281 ( -0.417 -1.799 -0.072) 1.849 25.281 ( 0.417 -1.799 -0.072) 1.849 25.350 ( -0.208 -2.838 -0.044) 2.846 25.350 ( 0.208 -2.838 -0.044) 2.846 ======================= Grid point 55 (22/30) ======================= q-point: ( 0.00 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.000 20.794 1.808) 20.872 1.038 ( 0.000 13.093 -2.104) 13.261 1.076 ( 0.000 19.137 3.227) 19.407 1.298 ( 0.000 12.964 -10.963) 16.978 1.406 ( 0.000 3.155 1.741) 3.603 1.425 ( 0.000 4.801 -1.059) 4.916 1.584 ( 0.000 13.645 0.571) 13.657 1.615 ( 0.000 13.628 -1.425) 13.702 1.629 ( 0.000 5.269 7.760) 9.379 1.708 ( 0.000 7.995 -0.662) 8.022 1.826 ( 0.000 2.281 3.390) 4.086 1.873 ( 0.000 -0.464 -1.329) 1.408 1.918 ( 0.000 6.198 7.254) 9.541 1.918 ( 0.000 7.835 2.960) 8.376 1.972 ( 0.000 11.766 -0.145) 11.767 2.062 ( 0.000 6.260 -2.805) 6.860 2.079 ( 0.000 5.087 -5.174) 7.256 2.091 ( 0.000 3.216 -4.655) 5.658 2.187 ( 0.000 7.515 10.777) 13.139 2.230 ( 0.000 2.881 0.801) 2.991 2.299 ( 0.000 5.477 -2.535) 6.036 2.337 ( 0.000 4.590 3.709) 5.901 2.349 ( 0.000 4.925 -1.984) 5.310 2.365 ( 0.000 4.927 -1.468) 5.141 2.374 ( 0.000 8.089 -3.108) 8.666 2.418 ( 0.000 3.153 -3.763) 4.909 2.436 ( 0.000 6.440 -5.061) 8.191 2.452 ( 0.000 3.886 -5.548) 6.774 2.524 ( 0.000 2.507 -0.462) 2.549 2.545 ( 0.000 1.430 0.357) 1.474 2.595 ( 0.000 -0.528 -1.255) 1.361 2.603 ( 0.000 1.906 -1.246) 2.277 2.687 ( 0.000 4.322 1.754) 4.664 2.701 ( 0.000 3.529 -1.930) 4.023 2.716 ( 0.000 5.520 4.466) 7.101 2.792 ( 0.000 2.594 1.341) 2.920 2.824 ( 0.000 0.463 0.867) 0.983 2.853 ( 0.000 4.850 -1.449) 5.062 2.891 ( 0.000 3.950 2.470) 4.659 2.913 ( 0.000 -1.812 0.186) 1.821 2.961 ( 0.000 0.871 3.511) 3.617 2.974 ( 0.000 -0.214 -0.681) 0.714 2.990 ( 0.000 1.553 2.597) 3.025 3.076 ( 0.000 8.214 5.090) 9.663 3.112 ( 0.000 4.188 -5.493) 6.907 3.170 ( 0.000 7.743 1.221) 7.839 3.245 ( 0.000 6.114 0.659) 6.149 3.278 ( 0.000 2.594 2.958) 3.935 3.311 ( 0.000 3.193 -0.022) 3.193 3.321 ( 0.000 7.276 -1.055) 7.352 3.325 ( 0.000 1.742 -1.805) 2.509 3.340 ( 0.000 0.833 -2.091) 2.251 3.390 ( 0.000 2.800 2.225) 3.576 3.449 ( 0.000 -1.066 -0.221) 1.088 3.469 ( 0.000 0.913 3.250) 3.376 3.509 ( 0.000 2.623 0.254) 2.635 3.527 ( 0.000 -1.216 2.053) 2.386 3.568 ( 0.000 -3.675 -2.049) 4.207 3.616 ( 0.000 2.139 -0.827) 2.293 3.631 ( 0.000 0.631 -2.613) 2.688 3.650 ( 0.000 -6.389 -0.035) 6.389 3.657 ( 0.000 -1.975 -2.009) 2.817 3.720 ( 0.000 1.890 0.952) 2.116 3.762 ( 0.000 2.083 -2.447) 3.213 3.814 ( 0.000 2.717 -0.264) 2.730 3.852 ( 0.000 2.765 -2.507) 3.732 3.941 ( 0.000 -0.350 1.744) 1.779 3.943 ( 0.000 -2.808 2.195) 3.564 3.977 ( 0.000 1.516 -2.242) 2.706 3.999 ( 0.000 -0.969 -3.585) 3.713 4.151 ( 0.000 1.498 1.466) 2.096 4.209 ( 0.000 1.672 -2.143) 2.718 4.218 ( 0.000 -2.352 1.252) 2.665 4.224 ( 0.000 -3.875 -0.090) 3.876 4.347 ( 0.000 1.264 3.089) 3.338 4.381 ( 0.000 -1.251 0.009) 1.251 4.432 ( 0.000 2.819 4.721) 5.498 4.458 ( 0.000 -3.556 4.317) 5.593 4.498 ( 0.000 5.160 -0.643) 5.200 4.518 ( 0.000 -0.410 -1.891) 1.935 4.556 ( 0.000 2.197 1.890) 2.898 4.612 ( 0.000 -3.136 1.200) 3.358 4.634 ( 0.000 -0.896 0.111) 0.902 4.654 ( 0.000 0.093 -7.258) 7.258 4.732 ( 0.000 -4.248 -0.909) 4.344 4.735 ( 0.000 -5.224 -3.484) 6.280 4.799 ( 0.000 5.787 2.261) 6.213 4.854 ( 0.000 1.302 -2.294) 2.638 4.889 ( 0.000 2.194 -1.423) 2.615 4.905 ( 0.000 4.967 -2.582) 5.598 5.022 ( 0.000 -0.013 3.099) 3.099 5.040 ( 0.000 2.234 2.740) 3.535 5.071 ( 0.000 0.346 0.296) 0.455 5.115 ( 0.000 2.373 -0.133) 2.377 5.173 ( 0.000 4.736 5.654) 7.375 5.178 ( 0.000 -2.593 3.279) 4.180 5.273 ( 0.000 1.020 -0.205) 1.040 5.298 ( 0.000 -4.737 -2.281) 5.258 5.350 ( 0.000 -2.393 2.674) 3.588 5.375 ( 0.000 2.100 -2.164) 3.016 5.434 ( 0.000 5.081 -3.470) 6.153 5.439 ( 0.000 4.786 -2.327) 5.321 5.554 ( 0.000 4.852 3.663) 6.080 5.642 ( 0.000 4.197 -4.982) 6.515 5.889 ( 0.000 4.497 -0.598) 4.537 5.894 ( 0.000 2.992 -1.654) 3.419 6.004 ( 0.000 4.036 1.221) 4.217 6.028 ( 0.000 2.966 -1.107) 3.165 6.094 ( 0.000 3.577 1.316) 3.811 6.109 ( 0.000 2.145 -0.391) 2.180 6.220 ( 0.000 -1.379 1.774) 2.247 6.236 ( 0.000 -3.419 0.239) 3.428 6.576 ( 0.000 14.175 1.566) 14.261 6.613 ( 0.000 13.635 -1.957) 13.775 6.821 ( 0.000 9.960 0.270) 9.963 6.824 ( 0.000 9.588 -0.086) 9.588 7.169 ( 0.000 14.729 1.789) 14.837 7.214 ( 0.000 14.119 -2.290) 14.304 7.469 ( 0.000 11.894 2.924) 12.248 7.560 ( 0.000 8.245 -6.199) 10.315 8.610 ( 0.000 -8.759 0.626) 8.781 8.621 ( 0.000 -9.312 -0.416) 9.322 8.960 ( 0.000 -6.910 1.027) 6.986 8.987 ( 0.000 -7.018 -1.530) 7.183 9.375 ( 0.000 -2.462 0.619) 2.539 9.389 ( 0.000 -2.459 -0.686) 2.553 9.486 ( 0.000 1.121 0.093) 1.125 9.489 ( 0.000 1.153 -0.145) 1.162 9.935 ( 0.000 3.398 0.250) 3.407 9.940 ( 0.000 3.495 -0.236) 3.503 10.496 ( 0.000 2.807 0.334) 2.827 10.501 ( 0.000 3.625 -0.108) 3.626 10.735 ( 0.000 -1.909 0.410) 1.952 10.755 ( 0.000 0.324 -1.611) 1.643 10.839 ( 0.000 1.637 1.714) 2.370 10.867 ( 0.000 0.486 -1.686) 1.755 10.968 ( 0.000 3.401 1.038) 3.556 10.990 ( 0.000 4.255 -0.543) 4.289 11.190 ( 0.000 -2.960 7.197) 7.782 11.242 ( 0.000 6.808 -0.961) 6.875 11.258 ( 0.000 1.531 3.841) 4.135 11.324 ( 0.000 -2.930 -0.342) 2.950 11.356 ( 0.000 1.953 -1.222) 2.304 11.371 ( 0.000 -4.875 -2.034) 5.282 11.807 ( 0.000 -4.160 1.403) 4.391 11.876 ( 0.000 -6.924 -5.297) 8.717 12.097 ( 0.000 -8.095 1.704) 8.273 12.102 ( 0.000 -7.671 1.178) 7.761 12.586 ( 0.000 -2.553 0.846) 2.690 12.620 ( 0.000 -3.552 -2.420) 4.298 12.770 ( 0.000 -5.370 1.823) 5.671 12.782 ( 0.000 -5.707 0.430) 5.723 13.030 ( 0.000 -4.073 4.807) 6.300 13.133 ( 0.000 -7.465 -4.866) 8.911 13.504 ( 0.000 -7.909 1.350) 8.024 13.527 ( 0.000 -8.173 -0.867) 8.219 15.636 ( 0.000 -3.058 0.467) 3.093 15.648 ( 0.000 -3.137 -0.665) 3.206 15.879 ( 0.000 -4.249 1.118) 4.393 15.896 ( 0.000 -4.998 -0.561) 5.029 17.865 ( 0.000 -4.271 0.877) 4.360 17.885 ( 0.000 -4.508 -0.944) 4.606 18.644 ( 0.000 -14.173 6.032) 15.403 18.756 ( 0.000 -17.777 -4.480) 18.333 20.769 ( 0.000 14.225 2.085) 14.377 20.821 ( 0.000 11.826 -2.802) 12.154 20.995 ( 0.000 15.629 0.342) 15.633 20.996 ( 0.000 16.028 0.209) 16.029 21.750 ( 0.000 -8.551 0.869) 8.595 21.769 ( 0.000 -8.542 -0.871) 8.586 21.967 ( 0.000 -1.731 0.239) 1.748 21.973 ( 0.000 -0.638 -0.258) 0.688 22.772 ( 0.000 16.120 2.084) 16.254 22.807 ( 0.000 13.838 1.852) 13.961 22.824 ( 0.000 13.677 -2.769) 13.954 22.851 ( 0.000 14.973 -2.333) 15.153 23.572 ( 0.000 0.845 1.568) 1.781 23.604 ( 0.000 2.320 -1.406) 2.713 23.607 ( 0.000 -1.000 2.473) 2.668 23.645 ( 0.000 2.214 -1.154) 2.497 23.803 ( 0.000 16.222 3.372) 16.568 23.898 ( 0.000 13.546 -5.869) 14.763 24.204 ( 0.000 12.639 8.338) 15.141 24.378 ( 0.000 4.358 -8.188) 9.276 24.538 ( 0.000 -5.720 0.344) 5.731 24.543 ( 0.000 -5.650 -0.119) 5.651 24.611 ( 0.000 -4.069 2.346) 4.697 24.680 ( 0.000 0.769 -4.690) 4.753 25.222 ( 0.000 -2.589 -0.133) 2.592 25.225 ( 0.000 -3.413 -0.327) 3.429 25.257 ( 0.000 -3.106 0.432) 3.135 25.261 ( 0.000 -4.021 0.128) 4.023 ======================= Grid point 56 (23/30) ======================= q-point: ( 0.25 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 5.717 19.774 1.445) 20.634 1.088 ( 4.584 13.476 -3.962) 14.775 1.115 ( 5.369 14.877 6.706) 17.179 1.316 ( 1.605 9.829 -9.063) 13.466 1.364 ( -2.563 6.823 1.240) 7.393 1.411 ( -1.111 4.564 -4.268) 6.347 1.546 ( -2.855 8.021 3.832) 9.336 1.571 ( -6.338 7.600 0.246) 9.899 1.630 ( -0.641 8.409 3.650) 9.189 1.688 ( -3.915 4.430 -2.268) 6.332 1.828 ( 0.296 7.474 2.104) 7.770 1.841 ( -0.573 6.169 1.090) 6.290 1.922 ( -0.524 5.922 2.130) 6.315 1.934 ( 0.209 2.414 2.896) 3.776 1.975 ( 1.209 8.138 1.224) 8.318 2.010 ( -3.185 5.099 -0.786) 6.063 2.082 ( -0.195 7.086 0.763) 7.130 2.134 ( 1.174 6.556 -2.836) 7.239 2.160 ( -3.445 7.548 1.732) 8.476 2.187 ( -5.988 5.979 3.327) 9.092 2.242 ( -0.830 4.156 -0.135) 4.241 2.262 ( -2.457 7.591 -4.236) 9.034 2.322 ( -1.769 7.851 -2.966) 8.577 2.349 ( 0.012 5.096 -4.058) 6.514 2.380 ( 0.937 5.962 -0.792) 6.087 2.444 ( 3.224 2.485 -0.828) 4.154 2.454 ( 4.035 3.324 -0.683) 5.272 2.502 ( 2.508 4.128 -3.692) 6.080 2.525 ( 0.186 2.471 2.754) 3.705 2.570 ( 0.720 1.076 0.105) 1.300 2.606 ( -0.379 2.481 -0.110) 2.512 2.617 ( -0.883 3.338 2.648) 4.351 2.634 ( -1.829 1.949 -1.361) 3.000 2.699 ( -1.645 4.671 -1.642) 5.218 2.746 ( -0.013 3.635 1.577) 3.962 2.760 ( 2.435 4.315 1.198) 5.097 2.775 ( 4.132 2.519 -1.869) 5.188 2.833 ( -1.585 5.122 -3.204) 6.246 2.916 ( -3.937 5.668 2.091) 7.211 2.926 ( -2.515 0.644 1.002) 2.783 2.934 ( -1.128 -2.088 5.017) 5.550 3.011 ( 2.469 4.136 2.770) 5.556 3.044 ( -1.248 5.776 0.248) 5.914 3.095 ( 2.991 4.747 -6.067) 8.264 3.122 ( 0.759 3.358 4.953) 6.032 3.188 ( -2.720 4.128 -0.023) 4.944 3.207 ( 1.988 3.125 0.621) 3.756 3.221 ( 2.798 5.366 -0.895) 6.118 3.291 ( -2.237 5.208 2.571) 6.224 3.322 ( -0.826 4.613 0.951) 4.782 3.387 ( 1.432 3.565 0.233) 3.849 3.394 ( 2.301 1.847 0.606) 3.012 3.412 ( 0.769 2.044 1.130) 2.459 3.457 ( -0.797 2.393 -0.152) 2.526 3.471 ( 0.157 1.941 -1.843) 2.681 3.495 ( -0.369 -2.704 -4.694) 5.429 3.567 ( 1.593 -0.762 3.272) 3.719 3.585 ( 0.528 -2.918 -1.132) 3.174 3.591 ( -1.845 -2.821 -2.880) 4.433 3.627 ( 2.250 -2.284 -2.034) 3.797 3.651 ( 1.232 -0.913 1.268) 1.990 3.677 ( 0.708 -2.459 -0.914) 2.718 3.697 ( -0.634 2.317 2.164) 3.233 3.748 ( -1.890 3.286 -1.382) 4.035 3.776 ( -0.794 0.720 -0.562) 1.210 3.823 ( -3.483 1.723 -5.001) 6.333 3.893 ( 0.360 -0.440 4.064) 4.103 3.945 ( 1.508 -1.609 -1.084) 2.458 3.981 ( 1.090 1.338 2.890) 3.366 4.052 ( 0.658 1.532 -3.312) 3.708 4.138 ( -4.499 2.238 5.433) 7.400 4.174 ( -3.647 -4.471 0.365) 5.781 4.182 ( 0.645 -0.538 -0.526) 0.991 4.230 ( -1.265 -0.499 -3.612) 3.859 4.310 ( -1.459 0.660 2.944) 3.351 4.360 ( -2.215 3.210 3.441) 5.201 4.386 ( 1.621 -1.114 -4.416) 4.834 4.428 ( -2.784 2.029 -2.211) 4.093 4.507 ( 0.702 -2.492 5.331) 5.926 4.530 ( -0.373 -1.758 4.507) 4.852 4.606 ( 1.282 -0.226 -2.133) 2.499 4.629 ( 0.573 1.651 -2.221) 2.826 4.659 ( 1.554 0.982 1.275) 2.238 4.696 ( 2.658 -0.582 -2.271) 3.544 4.730 ( 1.280 -5.689 -1.067) 5.928 4.743 ( -0.692 -1.172 -4.443) 4.647 4.819 ( 1.959 3.700 -0.116) 4.189 4.832 ( -0.949 -0.461 -0.822) 1.337 4.894 ( 0.879 2.167 1.519) 2.789 4.932 ( 1.252 3.167 -2.078) 3.990 5.017 ( -1.026 1.782 3.340) 3.923 5.039 ( -0.380 2.511 1.005) 2.731 5.088 ( 1.419 1.066 0.833) 1.961 5.107 ( -0.808 3.654 2.050) 4.267 5.135 ( -0.848 3.859 -0.302) 3.963 5.174 ( -2.691 2.811 0.135) 3.894 5.215 ( -0.242 -2.812 1.351) 3.129 5.280 ( -1.402 -3.496 -2.375) 4.453 5.370 ( 1.459 -4.250 3.634) 5.779 5.391 ( 0.756 0.641 -0.537) 1.127 5.471 ( 3.426 5.550 -0.792) 6.570 5.511 ( 3.288 1.448 -1.145) 3.770 5.557 ( 0.361 5.280 1.556) 5.516 5.628 ( -1.456 4.001 -5.809) 7.203 5.847 ( -2.608 2.932 -0.303) 3.935 5.851 ( -3.430 3.894 -1.013) 5.287 6.013 ( 0.878 2.894 1.535) 3.391 6.036 ( 0.320 4.232 -1.036) 4.369 6.098 ( 0.446 3.239 0.886) 3.387 6.108 ( 0.005 2.103 -0.330) 2.129 6.170 ( -3.003 0.056 2.208) 3.728 6.198 ( -3.380 -2.325 -0.342) 4.117 6.586 ( 0.779 14.301 1.131) 14.367 6.611 ( -0.213 14.033 -1.273) 14.093 6.832 ( 0.838 10.386 0.240) 10.422 6.836 ( 0.790 10.176 -0.168) 10.208 7.187 ( 1.716 14.672 1.402) 14.838 7.226 ( 1.163 14.120 -2.222) 14.341 7.395 ( -5.093 13.081 1.083) 14.079 7.423 ( -8.497 12.587 -1.623) 15.273 8.679 ( 5.986 -8.850 0.482) 10.695 8.688 ( 5.934 -9.465 -0.395) 11.179 8.968 ( -2.967 -10.175 0.140) 10.600 8.971 ( -3.440 -10.216 -0.157) 10.780 9.494 ( 7.354 1.552 0.123) 7.517 9.497 ( 7.284 1.463 -0.139) 7.431 9.669 ( 18.559 -3.255 3.554) 19.175 9.771 ( 23.083 -6.970 -6.464) 24.963 9.850 ( -6.910 3.338 0.265) 7.679 9.856 ( -6.199 3.102 -0.249) 6.937 10.494 ( -4.649 -2.896 2.658) 6.088 10.542 ( 0.935 -0.099 -1.798) 2.029 10.658 ( -4.513 -0.553 0.336) 4.559 10.674 ( -4.030 1.221 -0.893) 4.304 10.798 ( -3.150 5.233 2.123) 6.466 10.840 ( -3.519 4.471 -2.067) 6.054 10.969 ( 0.450 2.945 1.347) 3.269 10.997 ( 0.354 3.557 -1.748) 3.979 11.189 ( 0.247 -2.637 6.211) 6.753 11.231 ( -0.858 5.479 -0.427) 5.562 11.254 ( -0.105 2.304 2.797) 3.625 11.295 ( -2.053 -0.751 1.641) 2.733 11.344 ( -0.995 0.360 -2.374) 2.599 11.346 ( -1.751 -4.035 -2.385) 5.003 11.812 ( 0.525 -4.204 0.976) 4.347 11.860 ( -1.348 -6.086 -3.491) 7.145 12.079 ( -0.454 -6.827 0.940) 6.906 12.104 ( -0.596 -7.959 -0.858) 8.028 12.606 ( 1.433 -3.516 0.904) 3.902 12.630 ( 0.478 -4.278 -1.329) 4.505 12.774 ( 0.347 -5.490 1.512) 5.705 12.783 ( 0.051 -5.811 0.524) 5.835 13.056 ( 2.045 -4.609 3.173) 5.957 13.125 ( -0.731 -6.826 -3.271) 7.605 13.505 ( 0.211 -7.859 0.924) 7.916 13.523 ( -0.360 -8.081 -0.688) 8.118 15.694 ( 4.647 -4.020 0.825) 6.200 15.714 ( 4.807 -4.360 -1.126) 6.587 15.862 ( -1.650 -4.492 0.972) 4.883 15.877 ( -1.863 -4.999 -0.480) 5.356 17.999 ( 11.124 -6.935 0.649) 13.124 18.016 ( 11.638 -6.761 -0.876) 13.488 18.542 ( -9.112 -13.183 4.724) 16.707 18.631 ( -10.983 -15.735 -3.647) 19.532 20.749 ( -1.305 14.699 1.347) 14.818 20.780 ( -2.741 13.407 -1.619) 13.780 21.001 ( 0.494 16.236 0.292) 16.246 21.006 ( 0.453 16.025 -0.135) 16.032 21.783 ( 2.357 -10.192 0.508) 10.474 21.794 ( 1.807 -9.805 -0.515) 9.983 21.965 ( -0.212 -1.458 0.137) 1.480 21.968 ( -0.366 -0.544 -0.180) 0.680 22.761 ( -0.654 16.531 1.346) 16.598 22.776 ( -1.409 15.298 0.257) 15.365 22.856 ( 1.466 12.509 -1.052) 12.639 22.866 ( 0.885 13.864 -1.642) 13.989 23.577 ( 0.395 0.756 1.590) 1.805 23.600 ( -0.483 0.649 1.778) 1.954 23.610 ( 0.401 1.414 -0.981) 1.767 23.637 ( -0.648 2.331 -1.202) 2.702 23.844 ( 3.646 15.419 2.903) 16.108 23.923 ( 2.274 13.575 -4.855) 14.595 24.137 ( -5.303 13.282 6.088) 15.543 24.263 ( -9.332 10.303 -6.148) 15.200 24.544 ( 0.613 -5.018 0.581) 5.089 24.554 ( 1.035 -4.642 -0.376) 4.771 24.596 ( -1.141 -4.500 1.769) 4.968 24.638 ( -2.549 -1.362 -2.192) 3.627 25.225 ( 0.214 -2.962 -0.042) 2.970 25.227 ( 0.138 -3.618 -0.250) 3.630 25.266 ( 0.639 -4.005 0.287) 4.066 25.270 ( 0.605 -3.974 -0.026) 4.019 ======================= Grid point 57 (24/30) ======================= q-point: (-0.50 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -2.350 10.817 0.074) 11.069 1.147 ( 2.350 10.817 0.074) 11.069 1.271 ( -6.460 13.545 0.888) 15.033 1.271 ( 6.460 13.545 0.888) 15.033 1.355 ( -7.642 6.816 2.219) 10.477 1.355 ( 7.642 6.816 2.219) 10.477 1.523 ( -6.852 7.143 -5.343) 11.249 1.523 ( 6.852 7.143 -5.343) 11.249 1.561 ( -3.812 6.472 1.218) 7.609 1.561 ( 3.812 6.472 1.218) 7.609 1.860 ( -2.732 6.765 2.946) 7.868 1.860 ( 2.732 6.765 2.946) 7.868 1.894 ( -3.827 3.983 -1.582) 5.746 1.894 ( 3.827 3.983 -1.582) 5.746 1.985 ( -0.801 5.691 1.482) 5.935 1.985 ( 0.801 5.691 1.482) 5.935 2.077 ( -1.809 7.758 0.935) 8.021 2.077 ( 1.809 7.758 0.935) 8.021 2.164 ( -2.864 6.492 -4.613) 8.463 2.164 ( 2.864 6.492 -4.613) 8.463 2.224 ( -4.269 7.236 2.437) 8.748 2.224 ( 4.269 7.236 2.437) 8.748 2.324 ( -1.485 7.940 -3.572) 8.832 2.324 ( 1.485 7.940 -3.572) 8.832 2.443 ( -3.013 1.769 3.544) 4.977 2.443 ( 3.013 1.769 3.544) 4.977 2.537 ( -1.733 -0.986 -1.519) 2.507 2.537 ( 1.733 -0.986 -1.519) 2.507 2.553 ( -0.639 2.988 -0.300) 3.070 2.553 ( 0.639 2.988 -0.300) 3.070 2.607 ( -1.984 5.106 -0.018) 5.478 2.607 ( 1.984 5.106 -0.018) 5.478 2.651 ( -1.840 1.915 -1.020) 2.845 2.651 ( 1.840 1.915 -1.020) 2.845 2.757 ( -3.289 7.580 1.643) 8.425 2.757 ( 3.289 7.580 1.643) 8.425 2.831 ( -2.382 4.209 1.086) 4.957 2.831 ( 2.382 4.209 1.086) 4.957 2.878 ( -2.702 1.185 0.900) 3.085 2.878 ( 2.702 1.185 0.900) 3.085 2.964 ( -4.166 9.228 -1.548) 10.242 2.964 ( 4.166 9.228 -1.548) 10.242 3.078 ( -2.759 3.039 4.026) 5.749 3.078 ( 2.759 3.039 4.026) 5.749 3.140 ( -2.129 3.387 1.435) 4.250 3.140 ( 2.129 3.387 1.435) 4.250 3.243 ( -2.294 6.087 -3.481) 7.377 3.243 ( 2.294 6.087 -3.481) 7.377 3.305 ( -5.201 1.711 0.077) 5.476 3.305 ( 5.201 1.711 0.077) 5.476 3.377 ( -2.846 2.438 -2.782) 4.668 3.377 ( 2.846 2.438 -2.782) 4.668 3.432 ( -1.304 1.666 0.878) 2.291 3.432 ( 1.304 1.666 0.878) 2.291 3.485 ( -0.833 0.100 -2.161) 2.318 3.485 ( 0.833 0.100 -2.161) 2.318 3.566 ( -1.403 -4.640 -0.281) 4.856 3.566 ( 1.403 -4.640 -0.281) 4.856 3.649 ( -2.566 -1.490 1.133) 3.176 3.649 ( 2.566 -1.490 1.133) 3.176 3.680 ( -1.340 1.387 1.774) 2.621 3.680 ( 1.340 1.387 1.774) 2.621 3.712 ( -2.436 0.247 -0.356) 2.474 3.712 ( 2.436 0.247 -0.356) 2.474 3.770 ( -1.234 0.766 -3.503) 3.792 3.770 ( 1.234 0.766 -3.503) 3.792 3.980 ( -3.347 1.337 2.755) 4.536 3.980 ( 3.347 1.337 2.755) 4.536 3.999 ( -3.281 1.481 4.879) 6.063 3.999 ( 3.281 1.481 4.879) 6.063 4.087 ( -3.986 -1.451 -0.742) 4.307 4.087 ( 3.986 -1.451 -0.742) 4.307 4.183 ( -1.194 -1.377 -3.355) 3.818 4.183 ( 1.194 -1.377 -3.355) 3.818 4.356 ( -3.091 2.008 0.162) 3.689 4.356 ( 3.091 2.008 0.162) 3.689 4.381 ( -1.448 2.338 -2.168) 3.502 4.381 ( 1.448 2.338 -2.168) 3.502 4.515 ( -0.801 -3.202 5.338) 6.276 4.515 ( 0.801 -3.202 5.338) 6.276 4.614 ( -1.113 0.055 -3.171) 3.361 4.614 ( 1.113 0.055 -3.171) 3.361 4.700 ( -1.732 2.243 -0.230) 2.843 4.700 ( 1.732 2.243 -0.230) 2.843 4.750 ( -0.442 -4.820 -0.887) 4.921 4.750 ( 0.442 -4.820 -0.887) 4.921 4.835 ( -0.883 -0.652 -0.028) 1.098 4.835 ( 0.883 -0.652 -0.028) 1.098 4.932 ( -2.399 0.994 0.441) 2.634 4.932 ( 2.399 0.994 0.441) 2.634 5.008 ( -1.355 5.619 0.068) 5.781 5.008 ( 1.355 5.619 0.068) 5.781 5.099 ( -0.510 3.178 2.261) 3.934 5.099 ( 0.510 3.178 2.261) 3.934 5.140 ( -0.664 4.917 -1.635) 5.224 5.140 ( 0.664 4.917 -1.635) 5.224 5.246 ( -1.895 -5.139 0.015) 5.477 5.246 ( 1.895 -5.139 0.015) 5.477 5.395 ( -0.595 -3.088 2.010) 3.732 5.395 ( 0.595 -3.088 2.010) 3.732 5.534 ( -1.483 2.784 0.896) 3.279 5.534 ( 1.483 2.784 0.896) 3.279 5.582 ( -2.173 4.886 -4.296) 6.860 5.582 ( 2.173 4.886 -4.296) 6.860 5.810 ( -0.223 3.011 0.068) 3.020 5.810 ( 0.223 3.011 0.068) 3.020 6.033 ( -0.705 3.703 0.089) 3.770 6.033 ( 0.705 3.703 0.090) 3.770 6.114 ( -0.128 2.049 -0.056) 2.054 6.114 ( 0.128 2.049 -0.056) 2.054 6.133 ( -1.171 0.147 0.996) 1.544 6.133 ( 1.171 0.147 0.996) 1.544 6.602 ( -0.651 14.391 0.023) 14.405 6.602 ( 0.651 14.391 0.023) 14.405 6.845 ( -0.154 10.731 -0.006) 10.732 6.845 ( 0.154 10.731 -0.006) 10.732 7.239 ( -1.965 14.540 -0.864) 14.698 7.239 ( 1.965 14.540 -0.864) 14.698 7.314 ( -0.674 13.700 0.636) 13.731 7.314 ( 0.674 13.700 0.636) 13.731 8.831 ( -4.037 -8.995 0.057) 9.859 8.831 ( 4.037 -8.995 0.057) 9.859 8.850 ( -3.982 -10.845 0.001) 11.553 8.850 ( 3.982 -10.845 0.001) 11.553 9.667 ( -2.819 2.802 -0.114) 3.977 9.667 ( 2.819 2.802 -0.114) 3.977 9.677 ( -2.767 2.879 0.069) 3.994 9.677 ( 2.767 2.879 0.069) 3.994 10.117 ( -13.927 -6.630 1.601) 15.508 10.117 ( 13.927 -6.630 1.601) 15.508 10.335 ( -12.187 -10.922 -2.940) 16.627 10.335 ( 12.187 -10.922 -2.940) 16.627 10.684 ( -1.959 5.616 0.056) 5.948 10.684 ( 1.959 5.616 0.056) 5.948 10.748 ( -2.460 6.803 0.097) 7.234 10.748 ( 2.460 6.803 0.097) 7.234 10.989 ( -0.994 3.321 -0.331) 3.482 10.989 ( 0.994 3.321 -0.331) 3.482 11.208 ( -1.263 0.627 2.296) 2.695 11.208 ( 1.263 0.627 2.296) 2.695 11.261 ( -0.874 1.574 2.391) 2.993 11.261 ( 0.874 1.574 2.391) 2.993 11.326 ( -0.223 -1.453 -2.452) 2.859 11.326 ( 0.223 -1.453 -2.452) 2.859 11.831 ( -1.184 -4.747 -0.468) 4.915 11.831 ( 1.184 -4.747 -0.468) 4.915 12.085 ( -0.849 -7.098 -1.123) 7.236 12.085 ( 0.849 -7.098 -1.123) 7.236 12.630 ( -0.563 -4.470 0.109) 4.506 12.630 ( 0.563 -4.470 0.109) 4.506 12.781 ( -0.261 -5.763 0.924) 5.842 12.781 ( 0.261 -5.763 0.924) 5.842 13.099 ( -1.687 -5.647 -0.013) 5.894 13.099 ( 1.687 -5.647 -0.013) 5.894 13.513 ( -0.458 -7.911 -0.007) 7.924 13.513 ( 0.458 -7.911 -0.007) 7.924 15.789 ( -2.058 -4.807 0.012) 5.229 15.789 ( 2.058 -4.807 0.012) 5.229 15.822 ( -1.699 -4.946 0.050) 5.230 15.822 ( 1.699 -4.946 0.050) 5.230 18.280 ( -12.033 -10.001 1.765) 15.746 18.280 ( 12.033 -10.001 1.765) 15.746 18.332 ( -13.906 -12.108 -1.600) 18.508 18.332 ( 13.906 -12.108 -1.600) 18.508 20.739 ( -0.730 14.781 -0.020) 14.799 20.739 ( 0.730 14.781 -0.020) 14.799 21.009 ( -0.156 16.440 -0.023) 16.441 21.009 ( 0.156 16.440 -0.023) 16.441 21.817 ( -0.234 -11.428 0.003) 11.430 21.817 ( 0.234 -11.428 0.003) 11.430 21.962 ( -0.077 -0.593 -0.035) 0.599 21.962 ( 0.077 -0.593 -0.035) 0.599 22.756 ( -0.343 16.332 0.612) 16.347 22.756 ( 0.343 16.332 0.612) 16.347 22.875 ( -0.193 12.582 -1.120) 12.633 22.875 ( 0.193 12.582 -1.120) 12.633 23.588 ( -0.565 0.661 1.713) 1.921 23.588 ( 0.565 0.661 1.713) 1.921 23.622 ( -0.669 2.191 -1.281) 2.624 23.622 ( 0.669 2.191 -1.281) 2.624 23.940 ( -3.655 13.856 0.722) 14.349 23.940 ( 3.655 13.856 0.722) 14.349 24.084 ( -4.457 14.580 -1.219) 15.295 24.084 ( 4.457 14.580 -1.219) 15.295 24.564 ( -1.042 -4.041 0.986) 4.288 24.564 ( 1.042 -4.041 0.986) 4.288 24.592 ( -1.649 -4.157 -0.815) 4.546 24.592 ( 1.649 -4.157 -0.815) 4.546 25.228 ( -0.065 -3.436 -0.091) 3.438 25.228 ( 0.065 -3.436 -0.091) 3.438 25.276 ( -0.138 -4.317 0.076) 4.320 25.276 ( 0.138 -4.317 0.076) 4.320 ======================= Grid point 60 (25/30) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.000 13.112 -2.204) 13.296 1.315 ( 0.000 14.796 -2.185) 14.957 1.425 ( 0.000 12.506 6.454) 14.073 1.518 ( 0.000 9.073 -1.262) 9.160 1.532 ( 0.000 10.782 -1.466) 10.881 1.584 ( 0.000 7.175 -7.795) 10.595 1.730 ( 0.000 7.189 5.099) 8.814 1.744 ( 0.000 8.410 3.589) 9.143 1.773 ( 0.000 -1.188 -0.577) 1.321 1.773 ( 0.000 2.462 -0.351) 2.487 1.897 ( 0.000 5.987 4.367) 7.411 1.956 ( 0.000 6.495 -0.352) 6.505 2.013 ( 0.000 2.086 2.838) 3.522 2.024 ( 0.000 2.228 2.001) 2.995 2.091 ( 0.000 4.174 1.774) 4.535 2.150 ( 0.000 3.146 -2.232) 3.858 2.171 ( 0.000 3.881 -4.220) 5.733 2.181 ( 0.000 3.468 -5.164) 6.220 2.289 ( 0.000 1.855 2.123) 2.819 2.310 ( 0.000 3.883 2.305) 4.516 2.373 ( 0.000 -2.752 3.771) 4.668 2.378 ( 0.000 -0.242 1.293) 1.316 2.390 ( 0.000 -2.114 -0.710) 2.230 2.404 ( 0.000 -1.188 -1.237) 1.715 2.452 ( 0.000 1.772 -0.846) 1.963 2.470 ( 0.000 4.322 -2.588) 5.037 2.513 ( 0.000 0.089 -4.633) 4.634 2.524 ( 0.000 -0.089 -1.383) 1.386 2.542 ( 0.000 -0.155 -1.858) 1.864 2.577 ( 0.000 2.806 -2.809) 3.970 2.618 ( 0.000 -1.174 -2.388) 2.661 2.620 ( 0.000 4.420 0.980) 4.527 2.709 ( 0.000 -1.467 -0.033) 1.468 2.737 ( 0.000 -0.709 -1.603) 1.753 2.761 ( 0.000 0.797 1.543) 1.737 2.766 ( 0.000 1.155 1.029) 1.546 2.836 ( 0.000 3.794 1.407) 4.046 2.853 ( 0.000 1.131 1.907) 2.217 2.927 ( 0.000 -1.879 1.003) 2.130 2.945 ( 0.000 0.096 -0.224) 0.244 3.007 ( 0.000 -1.372 1.218) 1.835 3.033 ( 0.000 6.446 -0.955) 6.516 3.090 ( 0.000 5.220 0.898) 5.297 3.120 ( 0.000 -3.470 0.005) 3.470 3.188 ( 0.000 -0.141 4.330) 4.333 3.212 ( 0.000 2.396 7.706) 8.070 3.266 ( 0.000 -0.583 0.949) 1.114 3.271 ( 0.000 -4.198 0.584) 4.238 3.297 ( 0.000 2.912 -3.527) 4.574 3.408 ( 0.000 2.184 -1.836) 2.853 3.411 ( 0.000 -3.068 3.295) 4.502 3.456 ( 0.000 1.167 -4.562) 4.709 3.464 ( 0.000 -1.888 3.066) 3.600 3.472 ( 0.000 2.011 -1.594) 2.566 3.514 ( 0.000 5.579 -3.495) 6.584 3.541 ( 0.000 3.659 -2.620) 4.500 3.575 ( 0.000 -0.312 -1.516) 1.548 3.578 ( 0.000 0.878 -1.220) 1.503 3.611 ( 0.000 8.989 1.327) 9.087 3.614 ( 0.000 7.265 1.557) 7.430 3.666 ( 0.000 3.237 1.819) 3.713 3.706 ( 0.000 1.658 -1.292) 2.102 3.778 ( 0.000 2.941 2.944) 4.162 3.812 ( 0.000 3.285 -0.523) 3.327 3.830 ( 0.000 -2.304 1.889) 2.980 3.894 ( 0.000 -1.693 -2.043) 2.653 3.945 ( 0.000 2.093 -2.691) 3.409 3.987 ( 0.000 2.350 -4.013) 4.650 3.994 ( 0.000 4.236 1.113) 4.380 4.018 ( 0.000 3.313 -1.296) 3.557 4.136 ( 0.000 -3.166 -0.902) 3.292 4.137 ( 0.000 -2.517 -1.393) 2.876 4.205 ( 0.000 -5.624 3.465) 6.606 4.228 ( 0.000 4.355 -0.328) 4.368 4.296 ( 0.000 0.925 3.340) 3.466 4.373 ( 0.000 0.104 -1.053) 1.058 4.433 ( 0.000 -1.796 4.048) 4.428 4.448 ( 0.000 -3.267 2.805) 4.306 4.483 ( 0.000 -0.306 2.866) 2.882 4.546 ( 0.000 -5.207 -3.198) 6.111 4.558 ( 0.000 -1.313 -0.858) 1.568 4.573 ( 0.000 -5.157 -3.889) 6.459 4.635 ( 0.000 2.853 3.745) 4.708 4.695 ( 0.000 1.730 -2.375) 2.938 4.722 ( 0.000 6.257 -0.984) 6.333 4.723 ( 0.000 7.776 -1.705) 7.961 4.770 ( 0.000 -4.496 0.648) 4.543 4.788 ( 0.000 -5.911 -1.195) 6.030 4.908 ( 0.000 1.268 0.212) 1.286 4.928 ( 0.000 -1.550 -1.149) 1.929 5.067 ( 0.000 2.502 1.836) 3.104 5.088 ( 0.000 2.038 -1.079) 2.307 5.135 ( 0.000 1.292 1.318) 1.845 5.165 ( 0.000 1.247 -1.056) 1.634 5.227 ( 0.000 4.716 2.850) 5.510 5.257 ( 0.000 8.064 -0.294) 8.070 5.276 ( 0.000 1.220 0.264) 1.248 5.289 ( 0.000 3.666 -0.382) 3.686 5.399 ( 0.000 4.812 4.882) 6.855 5.472 ( 0.000 4.040 -1.258) 4.231 5.550 ( 0.000 7.205 -1.610) 7.383 5.551 ( 0.000 6.297 -1.403) 6.452 5.664 ( 0.000 5.208 1.081) 5.318 5.710 ( 0.000 2.441 -2.711) 3.648 5.877 ( 0.000 -1.987 0.310) 2.011 5.898 ( 0.000 -2.575 -1.876) 3.186 6.009 ( 0.000 -2.772 2.765) 3.916 6.056 ( 0.000 -0.246 -2.054) 2.069 6.186 ( 0.000 4.764 0.043) 4.764 6.189 ( 0.000 4.448 -0.420) 4.468 6.249 ( 0.000 3.278 1.432) 3.577 6.264 ( 0.000 3.284 -0.239) 3.292 6.852 ( 0.000 12.388 1.238) 12.450 6.881 ( 0.000 12.039 -1.487) 12.130 7.009 ( 0.000 7.861 0.317) 7.868 7.013 ( 0.000 8.149 -0.055) 8.149 7.451 ( 0.000 12.226 1.179) 12.282 7.480 ( 0.000 11.366 -1.521) 11.468 7.666 ( 0.000 7.576 1.136) 7.661 7.695 ( 0.000 5.402 -1.648) 5.648 8.454 ( 0.000 -6.353 0.122) 6.354 8.456 ( 0.000 -6.599 -0.101) 6.600 8.826 ( 0.000 -5.772 0.782) 5.825 8.845 ( 0.000 -6.328 -1.005) 6.407 9.328 ( 0.000 -1.871 0.412) 1.915 9.337 ( 0.000 -2.197 -0.438) 2.241 9.527 ( 0.000 2.124 0.003) 2.124 9.527 ( 0.000 2.031 -0.028) 2.031 10.011 ( 0.000 3.950 0.285) 3.960 10.017 ( 0.000 3.882 -0.242) 3.890 10.500 ( 0.000 -2.014 0.670) 2.122 10.515 ( 0.000 -2.250 -0.744) 2.370 10.711 ( 0.000 -0.035 2.998) 2.998 10.743 ( 0.000 -0.925 -0.086) 0.929 10.800 ( 0.000 -5.256 -1.053) 5.361 10.827 ( 0.000 -3.750 -3.781) 5.326 11.006 ( 0.000 1.617 4.375) 4.664 11.060 ( 0.000 2.126 1.210) 2.446 11.133 ( 0.000 -0.687 2.472) 2.566 11.226 ( 0.000 -3.521 -3.977) 5.312 11.371 ( 0.000 6.235 0.630) 6.266 11.381 ( 0.000 6.330 -0.608) 6.359 11.423 ( 0.000 6.650 1.008) 6.726 11.446 ( 0.000 6.478 -1.281) 6.604 11.722 ( 0.000 -4.005 0.413) 4.026 11.747 ( 0.000 -5.802 -2.000) 6.136 11.935 ( 0.000 -8.037 1.096) 8.111 11.948 ( 0.000 -7.534 -0.159) 7.536 12.542 ( 0.000 -1.495 0.275) 1.521 12.557 ( 0.000 -2.396 -1.065) 2.622 12.667 ( 0.000 -4.713 0.650) 4.758 12.671 ( 0.000 -5.181 0.196) 5.184 12.981 ( 0.000 -0.427 2.121) 2.164 13.026 ( 0.000 -2.672 -2.127) 3.415 13.328 ( 0.000 -9.110 0.831) 9.148 13.344 ( 0.000 -9.529 -0.654) 9.551 15.579 ( 0.000 -2.428 0.336) 2.451 15.587 ( 0.000 -2.677 -0.433) 2.712 15.802 ( 0.000 -3.186 0.331) 3.203 15.808 ( 0.000 -3.568 -0.203) 3.574 17.788 ( 0.000 -3.182 0.574) 3.233 17.800 ( 0.000 -3.579 -0.612) 3.631 18.417 ( 0.000 -8.378 2.533) 8.753 18.469 ( 0.000 -10.650 -2.351) 10.907 21.032 ( 0.000 11.533 0.586) 11.548 21.045 ( 0.000 10.176 -0.624) 10.195 21.306 ( 0.000 12.991 0.245) 12.993 21.311 ( 0.000 12.963 -0.247) 12.966 21.611 ( 0.000 -3.984 0.739) 4.052 21.628 ( 0.000 -4.415 -0.803) 4.487 21.931 ( 0.000 -2.229 0.971) 2.432 21.951 ( 0.000 -1.912 -0.832) 2.085 23.041 ( 0.000 10.564 0.436) 10.573 23.057 ( 0.000 9.708 -0.998) 9.760 23.092 ( 0.000 12.570 2.499) 12.816 23.147 ( 0.000 11.994 -2.807) 12.318 23.581 ( 0.000 1.158 1.384) 1.805 23.588 ( 0.000 0.000 3.667) 3.667 23.608 ( 0.000 -0.327 -1.243) 1.285 23.659 ( 0.000 0.661 -2.960) 3.033 24.145 ( 0.000 15.672 2.190) 15.824 24.201 ( 0.000 13.448 -3.182) 13.819 24.335 ( 0.000 -1.670 1.376) 2.164 24.363 ( 0.000 -4.106 -1.248) 4.291 24.429 ( 0.000 -5.273 -0.102) 5.274 24.435 ( 0.000 -4.087 -0.980) 4.202 24.622 ( 0.000 7.698 7.147) 10.504 24.758 ( 0.000 6.179 -5.944) 8.574 25.127 ( 0.000 -5.834 0.248) 5.839 25.135 ( 0.000 -5.691 -0.615) 5.724 25.175 ( 0.000 -4.757 0.816) 4.827 25.186 ( 0.000 -4.227 -0.324) 4.239 ======================= Grid point 61 (26/30) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -0.059 9.931 -0.340) 9.937 1.327 ( 0.239 10.680 -1.118) 10.741 1.392 ( -0.933 10.444 5.017) 11.624 1.510 ( 0.065 5.766 -5.840) 8.207 1.569 ( 1.101 10.789 -0.913) 10.884 1.585 ( -0.164 12.431 -2.563) 12.693 1.646 ( -5.312 3.788 0.733) 6.565 1.669 ( -4.262 2.504 -1.274) 5.104 1.752 ( -0.204 7.976 3.799) 8.837 1.766 ( 0.110 6.530 2.927) 7.157 1.912 ( 0.415 3.122 3.252) 4.527 1.975 ( 0.503 4.726 0.156) 4.755 1.996 ( -3.329 3.003 1.595) 4.758 2.042 ( 0.463 2.951 -0.838) 3.102 2.058 ( 1.098 1.687 -0.550) 2.087 2.088 ( -4.199 3.206 -3.760) 6.484 2.222 ( -0.540 4.600 2.099) 5.085 2.224 ( -1.609 3.860 0.520) 4.215 2.268 ( -1.718 3.497 -0.461) 3.923 2.283 ( -1.381 1.821 2.107) 3.108 2.302 ( 0.593 3.019 1.455) 3.403 2.351 ( -5.222 -0.316 -4.826) 7.117 2.375 ( 1.829 -1.834 -1.378) 2.934 2.385 ( 1.106 -0.654 -1.773) 2.189 2.451 ( 0.193 1.495 0.380) 1.555 2.497 ( 2.476 2.360 -1.385) 3.690 2.530 ( 1.290 4.769 -0.067) 4.941 2.559 ( 0.144 2.231 1.381) 2.628 2.572 ( -0.710 0.892 -3.996) 4.155 2.592 ( 1.178 0.813 -1.735) 2.249 2.612 ( 1.911 1.068 1.414) 2.606 2.646 ( 1.584 1.334 -2.140) 2.978 2.715 ( -1.772 0.715 1.551) 2.461 2.748 ( 1.301 -3.446 -1.157) 3.861 2.753 ( 0.311 -0.225 1.571) 1.617 2.776 ( -0.027 1.010 -1.388) 1.716 2.819 ( 2.964 1.558 1.521) 3.678 2.846 ( 0.916 3.851 -0.824) 4.043 2.919 ( -2.144 2.221 1.107) 3.280 2.938 ( -2.324 -0.533 -0.577) 2.453 3.024 ( 3.957 3.425 6.235) 8.141 3.073 ( 2.491 -1.124 6.242) 6.814 3.133 ( -0.160 1.046 2.930) 3.115 3.147 ( 0.464 2.812 0.553) 2.903 3.178 ( 1.829 -1.438 0.960) 2.516 3.226 ( 0.929 -1.400 0.653) 1.803 3.232 ( 1.108 -5.758 -4.563) 7.430 3.311 ( 0.905 2.949 -3.453) 4.630 3.355 ( 3.811 2.297 -0.340) 4.463 3.387 ( 0.927 0.363 0.122) 1.003 3.412 ( -0.069 0.082 0.136) 0.173 3.440 ( -2.731 0.946 -1.337) 3.184 3.470 ( -1.226 1.519 -3.449) 3.963 3.488 ( -1.215 0.241 -1.791) 2.177 3.518 ( 1.006 2.651 1.814) 3.366 3.549 ( -1.521 1.661 0.806) 2.392 3.558 ( -0.192 2.976 -0.752) 3.076 3.564 ( -2.198 -0.818 -0.407) 2.380 3.608 ( -1.007 5.331 0.863) 5.494 3.633 ( -1.772 5.191 -0.263) 5.491 3.672 ( 2.338 5.724 -0.440) 6.199 3.693 ( 2.472 5.487 -1.006) 6.102 3.777 ( -0.307 3.674 1.422) 3.952 3.799 ( -2.036 0.560 -0.629) 2.203 3.818 ( -0.198 3.487 0.397) 3.515 3.847 ( 0.056 -0.262 -0.952) 0.989 3.939 ( -0.698 3.121 1.925) 3.733 3.979 ( 0.863 0.806 -1.767) 2.125 3.996 ( 0.717 4.077 2.932) 5.072 4.057 ( 0.944 0.284 -0.365) 1.051 4.099 ( -2.089 -2.213 -0.495) 3.083 4.133 ( -0.710 -3.867 -3.280) 5.120 4.168 ( -5.235 1.313 2.655) 6.014 4.211 ( -0.947 -4.265 -0.646) 4.416 4.296 ( 2.410 1.609 2.557) 3.865 4.379 ( 0.511 1.185 -0.768) 1.501 4.412 ( -0.107 1.347 0.300) 1.384 4.431 ( -1.210 -2.256 3.590) 4.409 4.486 ( 0.003 -0.383 2.478) 2.507 4.536 ( -0.957 -3.613 -2.259) 4.368 4.565 ( -0.139 -0.628 -1.576) 1.702 4.600 ( 0.537 -6.927 -2.492) 7.381 4.636 ( 0.178 -0.266 2.760) 2.778 4.668 ( -1.424 0.116 -0.798) 1.637 4.722 ( -0.101 7.304 0.283) 7.310 4.765 ( 2.900 2.339 -3.307) 4.982 4.804 ( -1.236 -3.310 0.456) 3.563 4.837 ( 4.139 -1.112 -2.409) 4.917 4.899 ( -1.476 0.888 -0.626) 1.833 4.914 ( 0.874 -1.396 -1.321) 2.111 5.044 ( -0.007 0.882 3.348) 3.462 5.086 ( -1.029 1.917 -0.677) 2.279 5.136 ( 0.847 -0.964 1.752) 2.172 5.166 ( -0.313 1.013 -1.230) 1.624 5.235 ( 0.656 5.478 0.790) 5.574 5.251 ( -0.363 7.384 0.350) 7.402 5.264 ( -0.387 4.406 0.915) 4.516 5.295 ( 0.705 5.383 -0.851) 5.495 5.370 ( -2.017 3.330 5.068) 6.390 5.446 ( -2.559 2.655 -1.986) 4.188 5.575 ( 1.649 5.274 -0.465) 5.545 5.578 ( 1.795 6.118 -0.969) 6.448 5.679 ( 1.112 5.427 -0.145) 5.541 5.707 ( -0.187 3.135 -2.527) 4.031 5.852 ( -1.665 -1.086 0.351) 2.018 5.869 ( -2.268 -1.324 -1.560) 3.055 5.998 ( -0.619 -2.715 2.679) 3.864 6.036 ( -1.726 -2.112 -1.191) 2.977 6.186 ( -0.077 4.627 0.112) 4.629 6.189 ( -0.072 4.372 -0.323) 4.384 6.234 ( -0.913 4.259 1.106) 4.494 6.246 ( -1.261 4.054 -0.181) 4.250 6.863 ( 0.845 12.430 0.916) 12.492 6.884 ( 0.106 12.205 -1.023) 12.248 7.023 ( 1.040 7.786 0.273) 7.860 7.027 ( 0.993 7.956 -0.132) 8.019 7.465 ( 1.395 11.996 0.931) 12.113 7.491 ( 1.046 11.270 -1.483) 11.416 7.619 ( -3.561 8.752 0.563) 9.465 7.631 ( -4.618 8.032 -0.512) 9.279 8.520 ( 5.697 -6.478 0.067) 8.627 8.521 ( 5.635 -6.660 -0.065) 8.724 8.791 ( -3.811 -6.864 0.330) 7.858 8.799 ( -4.421 -6.893 -0.349) 8.196 9.504 ( 13.023 -0.713 0.425) 13.050 9.512 ( 11.189 -0.427 -0.298) 11.201 9.628 ( 10.682 -0.460 1.406) 10.784 9.668 ( 14.774 -2.824 -2.407) 15.232 9.925 ( -7.193 3.874 0.191) 8.172 9.927 ( -7.349 3.726 -0.025) 8.239 10.382 ( -12.157 -6.540 2.444) 14.020 10.430 ( -10.054 -7.747 -2.186) 12.879 10.695 ( 2.498 2.349 2.097) 4.019 10.741 ( 2.225 3.686 -2.314) 4.888 10.847 ( 2.559 -3.021 0.539) 3.995 10.869 ( 0.079 0.460 -1.076) 1.172 11.004 ( -0.364 0.854 2.505) 2.671 11.036 ( -1.470 1.654 -0.397) 2.248 11.111 ( -1.214 -2.983 3.902) 5.059 11.198 ( -2.409 -3.653 -3.705) 5.733 11.369 ( -0.256 6.403 0.426) 6.423 11.376 ( 0.030 6.612 -0.307) 6.619 11.406 ( -1.227 7.065 1.096) 7.254 11.431 ( -1.228 6.532 -1.254) 6.764 11.725 ( 0.240 -4.224 0.406) 4.250 11.742 ( -0.422 -5.437 -1.202) 5.584 11.930 ( -0.179 -7.736 0.530) 7.756 11.944 ( -0.434 -7.803 -0.572) 7.836 12.548 ( 0.428 -1.966 0.157) 2.018 12.557 ( 0.026 -2.580 -0.693) 2.672 12.668 ( 0.097 -4.861 0.580) 4.897 12.671 ( -0.005 -5.190 0.253) 5.196 12.995 ( 1.130 -0.961 1.468) 2.087 13.026 ( -0.077 -2.462 -1.420) 2.843 13.331 ( 0.219 -9.100 0.566) 9.121 13.342 ( -0.179 -9.409 -0.501) 9.424 15.624 ( 3.755 -2.768 0.508) 4.692 15.636 ( 3.874 -3.202 -0.626) 5.065 15.781 ( -2.000 -3.321 0.390) 3.896 15.788 ( -1.899 -3.617 -0.249) 4.093 17.884 ( 8.377 -4.357 0.636) 9.464 17.898 ( 8.633 -4.724 -0.669) 9.864 18.328 ( -7.864 -7.902 2.123) 11.349 18.372 ( -8.567 -9.735 -1.992) 13.120 21.020 ( -0.804 11.910 0.393) 11.944 21.028 ( -1.151 11.030 -0.423) 11.098 21.318 ( 0.864 13.190 0.199) 13.220 21.322 ( 0.742 13.136 -0.195) 13.159 21.619 ( 0.625 -5.004 0.542) 5.071 21.631 ( 0.204 -5.281 -0.565) 5.315 21.934 ( 0.227 -2.094 0.668) 2.210 21.948 ( -0.272 -1.880 -0.607) 1.994 23.043 ( 0.269 11.119 0.698) 11.144 23.059 ( -0.050 11.480 -0.467) 11.490 23.099 ( 0.734 11.017 1.356) 11.124 23.141 ( -0.627 11.454 -2.333) 11.706 23.581 ( -0.011 0.957 1.693) 1.945 23.585 ( -0.194 -0.078 2.975) 2.982 23.616 ( 0.660 -0.221 -1.336) 1.506 23.651 ( -0.673 0.432 -2.717) 2.833 24.169 ( 2.215 14.307 1.895) 14.601 24.216 ( 1.462 11.728 -2.626) 12.107 24.309 ( -2.272 0.927 1.308) 2.780 24.335 ( -2.312 -2.000 -1.235) 3.297 24.452 ( 1.558 -3.383 -0.074) 3.725 24.460 ( 2.663 -3.152 -0.695) 4.184 24.585 ( -2.863 6.409 5.597) 8.978 24.690 ( -5.446 6.440 -4.548) 9.583 25.132 ( 0.376 -5.664 0.233) 5.681 25.139 ( 0.255 -5.466 -0.577) 5.503 25.173 ( -0.078 -5.222 0.787) 5.282 25.184 ( -0.244 -4.834 -0.363) 4.854 ======================= Grid point 62 (27/30) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -0.693 6.392 -0.379) 6.441 1.316 ( 0.693 6.392 -0.379) 6.441 1.444 ( -5.938 6.104 4.321) 9.550 1.444 ( 5.938 6.104 4.321) 9.550 1.542 ( -2.796 4.188 -4.991) 7.090 1.542 ( 2.796 4.188 -4.991) 7.090 1.670 ( -1.653 11.642 -0.425) 11.767 1.670 ( 1.653 11.642 -0.425) 11.767 1.742 ( -1.354 10.678 1.841) 10.920 1.742 ( 1.354 10.678 1.841) 10.920 1.934 ( -1.943 1.322 -0.417) 2.387 1.934 ( 1.943 1.322 -0.417) 2.387 1.995 ( -2.272 5.258 1.566) 5.938 1.995 ( 2.272 5.258 1.566) 5.938 2.068 ( -1.221 2.207 -2.100) 3.282 2.068 ( 1.221 2.207 -2.100) 3.282 2.196 ( -1.052 3.953 1.042) 4.221 2.196 ( 1.052 3.953 1.042) 4.221 2.225 ( -3.185 1.060 -1.130) 3.542 2.225 ( 3.185 1.060 -1.130) 3.542 2.331 ( -0.988 2.323 1.175) 2.785 2.331 ( 0.988 2.323 1.175) 2.785 2.402 ( -0.871 0.392 -3.120) 3.263 2.402 ( 0.871 0.392 -3.120) 3.263 2.483 ( -2.942 1.961 2.424) 4.287 2.483 ( 2.942 1.961 2.424) 4.287 2.549 ( -1.585 3.251 -2.648) 4.482 2.549 ( 1.585 3.251 -2.648) 4.482 2.591 ( -0.212 1.096 -0.943) 1.461 2.591 ( 0.212 1.096 -0.943) 1.461 2.669 ( -1.917 0.987 1.168) 2.453 2.669 ( 1.917 0.987 1.168) 2.453 2.705 ( -1.347 3.168 -0.150) 3.445 2.705 ( 1.347 3.168 -0.150) 3.445 2.794 ( -1.651 -2.869 1.038) 3.469 2.794 ( 1.651 -2.869 1.038) 3.469 2.854 ( -1.344 1.242 1.874) 2.619 2.854 ( 1.344 1.242 1.874) 2.619 2.895 ( -1.539 1.144 -1.057) 2.190 2.895 ( 1.539 1.144 -1.057) 2.190 3.101 ( -1.880 1.040 5.084) 5.519 3.101 ( 1.880 1.040 5.084) 5.519 3.134 ( -1.299 0.453 2.631) 2.969 3.134 ( 1.299 0.453 2.631) 2.969 3.227 ( -2.505 2.304 -0.002) 3.403 3.227 ( 2.505 2.304 -0.002) 3.403 3.288 ( -1.995 -1.237 -6.032) 6.473 3.288 ( 1.995 -1.237 -6.032) 6.473 3.379 ( -2.242 3.047 -0.309) 3.796 3.379 ( 2.242 3.047 -0.309) 3.796 3.445 ( -1.356 -1.089 -2.309) 2.891 3.445 ( 1.356 -1.089 -2.309) 2.891 3.460 ( -1.726 1.543 -1.135) 2.578 3.460 ( 1.726 1.543 -1.135) 2.578 3.496 ( -0.675 -1.975 1.078) 2.349 3.496 ( 0.675 -1.975 1.078) 2.349 3.527 ( -2.807 2.796 -0.187) 3.966 3.527 ( 2.807 2.796 -0.187) 3.966 3.615 ( -1.474 4.410 -0.367) 4.664 3.615 ( 1.474 4.410 -0.367) 4.664 3.700 ( -0.809 5.179 0.189) 5.245 3.700 ( 0.809 5.179 0.189) 5.245 3.786 ( -1.882 3.584 1.661) 4.376 3.786 ( 1.882 3.584 1.661) 4.376 3.828 ( -1.780 2.522 -1.624) 3.488 3.828 ( 1.780 2.522 -1.624) 3.488 3.996 ( -2.909 0.116 3.738) 4.737 3.996 ( 2.909 0.116 3.738) 4.737 4.025 ( -3.184 1.663 2.397) 4.319 4.025 ( 3.184 1.663 2.397) 4.319 4.087 ( -0.891 2.457 1.056) 2.819 4.087 ( 0.891 2.457 1.056) 2.819 4.154 ( -2.623 -2.625 -5.428) 6.575 4.154 ( 2.623 -2.625 -5.428) 6.575 4.380 ( -3.896 -0.747 -0.710) 4.030 4.380 ( 3.896 -0.747 -0.710) 4.030 4.396 ( -1.432 -0.991 3.777) 4.159 4.396 ( 1.432 -0.991 3.777) 4.159 4.505 ( -1.632 1.913 -0.074) 2.516 4.505 ( 1.632 1.913 -0.074) 2.516 4.579 ( -1.568 -4.203 -4.549) 6.389 4.579 ( 1.568 -4.203 -4.549) 6.389 4.641 ( -0.998 -2.050 2.222) 3.184 4.641 ( 0.998 -2.050 2.222) 3.184 4.738 ( -2.166 0.405 3.498) 4.134 4.738 ( 2.166 0.405 3.498) 4.134 4.833 ( -3.043 2.512 -4.408) 5.916 4.833 ( 3.043 2.512 -4.408) 5.916 4.928 ( -2.507 -1.008 -2.049) 3.391 4.928 ( 2.507 -1.008 -2.049) 3.391 5.059 ( -2.218 -0.681 0.420) 2.358 5.059 ( 2.218 -0.681 0.420) 2.358 5.161 ( -1.343 0.654 2.175) 2.638 5.161 ( 1.343 0.654 2.175) 2.638 5.243 ( -0.663 7.086 -0.029) 7.117 5.243 ( 0.663 7.086 -0.029) 7.117 5.281 ( -1.719 5.628 1.820) 6.160 5.281 ( 1.719 5.628 1.820) 6.160 5.378 ( -2.855 1.393 -0.797) 3.275 5.378 ( 2.855 1.393 -0.797) 3.275 5.598 ( -0.181 4.973 0.027) 4.977 5.598 ( 0.181 4.973 0.027) 4.977 5.699 ( -0.643 4.744 -2.033) 5.202 5.699 ( 0.643 4.744 -2.033) 5.202 5.834 ( -0.395 -0.138 -0.090) 0.428 5.834 ( 0.395 -0.138 -0.090) 0.428 6.000 ( -1.065 -3.256 0.971) 3.561 6.000 ( 1.065 -3.256 0.971) 3.561 6.185 ( -0.137 4.382 -0.008) 4.384 6.185 ( 0.137 4.382 -0.008) 4.384 6.227 ( -0.336 4.855 0.222) 4.872 6.227 ( 0.336 4.855 0.222) 4.872 6.880 ( -0.541 12.422 0.017) 12.434 6.880 ( 0.541 12.422 0.017) 12.434 7.039 ( -0.147 7.743 0.021) 7.744 7.039 ( 0.147 7.743 0.021) 7.744 7.507 ( -1.379 11.283 -0.605) 11.383 7.507 ( 1.379 11.283 -0.605) 11.383 7.560 ( -0.687 9.964 0.461) 9.999 7.560 ( 0.687 9.964 0.461) 9.999 8.666 ( -0.333 -7.030 -0.047) 7.038 8.666 ( 0.333 -7.030 -0.047) 7.038 8.669 ( -0.250 -6.713 0.046) 6.718 8.669 ( 0.250 -6.713 0.046) 6.718 9.725 ( -3.359 2.924 -0.176) 4.457 9.725 ( 3.359 2.924 -0.176) 4.457 9.740 ( -3.059 3.370 0.071) 4.552 9.740 ( 3.059 3.370 0.071) 4.552 9.987 ( -12.199 -5.946 0.898) 13.601 9.987 ( 12.199 -5.946 0.898) 13.601 10.117 ( -11.873 -9.956 -1.177) 15.540 10.117 ( 11.873 -9.956 -1.177) 15.540 10.777 ( -2.916 3.463 0.395) 4.544 10.777 ( 2.916 3.463 0.395) 4.544 10.851 ( -2.073 2.908 -1.048) 3.722 10.851 ( 2.073 2.908 -1.048) 3.722 11.004 ( -1.646 -0.581 2.558) 3.097 11.004 ( 1.646 -0.581 2.558) 3.097 11.135 ( -3.018 -4.330 -1.338) 5.445 11.135 ( 3.018 -4.330 -1.338) 5.445 11.371 ( -0.580 6.901 1.036) 7.003 11.371 ( 0.580 6.901 1.036) 7.003 11.402 ( -1.117 6.762 -0.876) 6.909 11.402 ( 1.117 6.762 -0.876) 6.909 11.732 ( -0.453 -4.752 -0.021) 4.774 11.732 ( 0.453 -4.752 -0.021) 4.774 11.933 ( -0.417 -7.768 -0.480) 7.794 11.933 ( 0.417 -7.768 -0.480) 7.794 12.556 ( -0.207 -2.556 -0.178) 2.570 12.556 ( 0.207 -2.556 -0.178) 2.570 12.670 ( -0.086 -5.111 0.416) 5.128 12.670 ( 0.086 -5.111 0.416) 5.128 13.018 ( -0.769 -1.865 0.062) 2.018 13.018 ( 0.769 -1.865 0.062) 2.018 13.337 ( -0.301 -9.192 -0.023) 9.197 13.337 ( 0.301 -9.192 -0.023) 9.197 15.708 ( -1.831 -3.121 -0.064) 3.619 15.708 ( 1.831 -3.121 -0.064) 3.619 15.732 ( -1.625 -3.800 0.074) 4.133 15.732 ( 1.625 -3.800 0.074) 4.133 18.109 ( -11.186 -6.508 1.200) 12.997 18.109 ( 11.186 -6.508 1.200) 12.997 18.136 ( -12.004 -7.324 -1.174) 14.111 18.136 ( 12.004 -7.324 -1.174) 14.111 21.011 ( -0.217 11.994 -0.012) 11.996 21.011 ( 0.217 11.994 -0.012) 11.996 21.330 ( -0.119 13.417 0.009) 13.417 21.330 ( 0.119 13.417 0.009) 13.417 21.631 ( -0.311 -6.068 0.009) 6.076 21.631 ( 0.311 -6.068 0.009) 6.076 21.940 ( -0.354 -1.897 -0.010) 1.930 21.940 ( 0.354 -1.897 -0.010) 1.930 23.052 ( -0.474 12.177 0.617) 12.202 23.052 ( 0.474 12.177 0.617) 12.202 23.121 ( -1.115 10.471 -0.928) 10.571 23.121 ( 1.115 10.471 -0.928) 10.571 23.581 ( -0.103 0.319 2.247) 2.272 23.581 ( 0.103 0.319 2.247) 2.272 23.634 ( -0.874 0.026 -2.059) 2.237 23.634 ( 0.874 0.026 -2.059) 2.237 24.230 ( -2.564 10.780 0.691) 11.102 24.230 ( 2.564 10.780 0.691) 11.102 24.279 ( -2.007 2.759 -0.860) 3.518 24.279 ( 2.007 2.759 -0.860) 3.518 24.494 ( -1.692 -0.668 1.228) 2.195 24.494 ( 1.692 -0.668 1.228) 2.195 24.572 ( -4.135 4.343 -1.071) 6.092 24.572 ( 4.135 4.343 -1.071) 6.092 25.140 ( -0.259 -5.326 -0.041) 5.333 25.140 ( 0.259 -5.326 -0.041) 5.333 25.176 ( -0.375 -5.550 0.057) 5.563 25.176 ( 0.375 -5.550 0.057) 5.563 ======================= Grid point 65 (28/30) ======================= q-point: ( 0.00 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 0.000 5.303 0.515) 5.328 1.515 ( 0.000 4.963 -1.545) 5.198 1.620 ( 0.000 1.158 3.324) 3.520 1.676 ( 0.000 6.230 -0.075) 6.230 1.689 ( 0.000 5.251 -0.561) 5.281 1.726 ( 0.000 1.770 -0.575) 1.861 1.741 ( 0.000 7.534 -4.746) 8.904 1.770 ( 0.000 1.452 -3.559) 3.844 1.873 ( 0.000 4.425 3.232) 5.480 1.919 ( 0.000 -1.588 0.470) 1.656 2.022 ( 0.000 4.689 8.641) 9.831 2.045 ( 0.000 -0.759 0.059) 0.761 2.064 ( 0.000 1.594 -0.173) 1.603 2.065 ( 0.000 8.122 3.859) 8.992 2.141 ( 0.000 -1.500 -2.044) 2.536 2.149 ( 0.000 -6.246 1.179) 6.356 2.204 ( 0.000 5.202 -3.472) 6.254 2.227 ( 0.000 1.369 -2.500) 2.850 2.277 ( 0.000 -2.499 0.362) 2.525 2.286 ( 0.000 -1.773 -0.851) 1.966 2.311 ( 0.000 -4.099 0.790) 4.175 2.325 ( 0.000 -3.503 -1.981) 4.024 2.378 ( 0.000 4.801 1.006) 4.906 2.421 ( 0.000 1.207 -3.574) 3.772 2.486 ( 0.000 2.638 -0.142) 2.642 2.493 ( 0.000 0.528 -1.152) 1.267 2.513 ( 0.000 3.363 1.406) 3.645 2.550 ( 0.000 1.174 -2.132) 2.434 2.570 ( 0.000 1.526 -0.936) 1.790 2.588 ( 0.000 0.204 -1.257) 1.273 2.638 ( 0.000 -1.732 2.039) 2.676 2.645 ( 0.000 -1.282 1.563) 2.022 2.684 ( 0.000 -0.454 -0.694) 0.830 2.688 ( 0.000 -2.097 -0.939) 2.297 2.792 ( 0.000 -7.213 2.580) 7.661 2.793 ( 0.000 -5.082 2.596) 5.707 2.856 ( 0.000 -1.763 -0.731) 1.908 2.866 ( 0.000 -1.562 -1.547) 2.198 2.912 ( 0.000 6.663 0.200) 6.666 2.931 ( 0.000 6.600 -2.367) 7.012 2.983 ( 0.000 4.361 1.101) 4.498 3.058 ( 0.000 -3.559 -4.795) 5.972 3.086 ( 0.000 -2.937 1.131) 3.148 3.096 ( 0.000 -1.782 0.066) 1.784 3.172 ( 0.000 1.005 5.151) 5.249 3.232 ( 0.000 3.158 3.675) 4.846 3.260 ( 0.000 -0.020 3.929) 3.929 3.275 ( 0.000 -6.241 -2.296) 6.650 3.330 ( 0.000 0.558 0.043) 0.560 3.383 ( 0.000 -1.802 -4.053) 4.436 3.398 ( 0.000 -2.931 3.149) 4.302 3.413 ( 0.000 -4.760 0.107) 4.762 3.439 ( 0.000 9.126 4.485) 10.169 3.521 ( 0.000 1.885 -1.461) 2.385 3.578 ( 0.000 0.541 -0.455) 0.707 3.582 ( 0.000 -0.176 -2.079) 2.086 3.597 ( 0.000 2.139 -3.035) 3.713 3.597 ( 0.000 3.042 -4.241) 5.219 3.727 ( 0.000 0.126 1.146) 1.153 3.728 ( 0.000 0.698 -0.180) 0.721 3.732 ( 0.000 -0.956 -0.912) 1.321 3.753 ( 0.000 -0.118 -1.242) 1.247 3.822 ( 0.000 2.993 2.113) 3.663 3.840 ( 0.000 0.591 0.543) 0.802 3.849 ( 0.000 5.292 3.062) 6.114 3.892 ( 0.000 2.433 -0.637) 2.516 3.923 ( 0.000 0.897 -0.047) 0.898 3.949 ( 0.000 -3.177 -1.807) 3.655 4.002 ( 0.000 -3.664 1.667) 4.026 4.029 ( 0.000 -3.725 -0.725) 3.795 4.142 ( 0.000 3.021 0.067) 3.022 4.171 ( 0.000 0.047 -0.443) 0.446 4.229 ( 0.000 9.139 -0.003) 9.139 4.300 ( 0.000 1.110 -4.251) 4.393 4.335 ( 0.000 -0.090 1.958) 1.960 4.365 ( 0.000 1.263 -0.885) 1.542 4.369 ( 0.000 -1.097 2.774) 2.983 4.388 ( 0.000 -3.752 0.957) 3.872 4.456 ( 0.000 -4.776 -0.976) 4.875 4.459 ( 0.000 -2.235 -1.268) 2.569 4.524 ( 0.000 1.131 2.621) 2.854 4.539 ( 0.000 -0.493 1.168) 1.268 4.617 ( 0.000 -2.283 0.892) 2.451 4.642 ( 0.000 -2.590 -1.399) 2.944 4.680 ( 0.000 -0.820 0.070) 0.823 4.711 ( 0.000 -2.067 -3.318) 3.909 4.879 ( 0.000 0.552 -0.178) 0.580 4.893 ( 0.000 0.015 -1.397) 1.397 4.929 ( 0.000 7.406 4.359) 8.594 4.974 ( 0.000 6.350 0.022) 6.350 5.081 ( 0.000 -0.218 3.103) 3.111 5.120 ( 0.000 -1.200 -0.510) 1.304 5.157 ( 0.000 2.534 -1.484) 2.936 5.186 ( 0.000 0.140 -3.780) 3.783 5.314 ( 0.000 2.215 2.330) 3.215 5.315 ( 0.000 1.622 1.643) 2.308 5.356 ( 0.000 2.347 -2.096) 3.146 5.363 ( 0.000 2.112 -2.182) 3.037 5.467 ( 0.000 1.772 4.673) 4.997 5.496 ( 0.000 -1.000 2.254) 2.466 5.695 ( 0.000 6.770 -0.384) 6.781 5.713 ( 0.000 6.246 -2.101) 6.590 5.740 ( 0.000 2.235 -1.203) 2.538 5.745 ( 0.000 1.184 -1.199) 1.685 5.858 ( 0.000 -0.063 -0.254) 0.261 5.860 ( 0.000 -0.235 -0.650) 0.691 5.941 ( 0.000 -3.063 2.508) 3.959 5.986 ( 0.000 -5.575 -2.116) 5.963 6.266 ( 0.000 2.592 -0.125) 2.595 6.266 ( 0.000 2.529 -0.038) 2.530 6.298 ( 0.000 1.106 0.794) 1.361 6.305 ( 0.000 0.523 0.029) 0.524 7.047 ( 0.000 6.274 0.723) 6.315 7.066 ( 0.000 5.330 -1.168) 5.457 7.112 ( 0.000 2.168 0.739) 2.290 7.122 ( 0.000 2.129 -0.273) 2.146 7.632 ( 0.000 5.103 0.434) 5.121 7.642 ( 0.000 4.108 -0.523) 4.141 7.770 ( 0.000 2.643 0.144) 2.646 7.774 ( 0.000 2.105 -0.211) 2.116 8.364 ( 0.000 -2.340 0.000) 2.340 8.364 ( 0.000 -2.319 0.005) 2.319 8.745 ( 0.000 -2.008 0.284) 2.028 8.751 ( 0.000 -2.650 -0.323) 2.670 9.303 ( 0.000 -0.579 0.113) 0.590 9.305 ( 0.000 -0.868 -0.152) 0.881 9.558 ( 0.000 0.862 0.004) 0.862 9.558 ( 0.000 0.842 -0.025) 0.843 10.079 ( 0.000 2.236 0.161) 2.242 10.082 ( 0.000 2.006 -0.069) 2.008 10.455 ( 0.000 -1.442 0.256) 1.465 10.461 ( 0.000 -1.984 -0.246) 1.999 10.667 ( 0.000 -2.562 2.479) 3.565 10.680 ( 0.000 -3.673 1.258) 3.882 10.768 ( 0.000 0.976 -2.564) 2.743 10.784 ( 0.000 -0.569 -4.143) 4.182 11.041 ( 0.000 1.526 5.484) 5.692 11.066 ( 0.000 -0.900 5.184) 5.262 11.147 ( 0.000 1.375 -3.434) 3.698 11.176 ( 0.000 -1.700 -3.926) 4.278 11.486 ( 0.000 4.724 0.135) 4.726 11.496 ( 0.000 4.174 -1.051) 4.304 11.555 ( 0.000 4.365 0.884) 4.453 11.563 ( 0.000 2.654 0.061) 2.655 11.656 ( 0.000 -1.470 0.313) 1.503 11.672 ( 0.000 0.614 -1.339) 1.473 11.779 ( 0.000 -6.842 1.530) 7.011 11.801 ( 0.000 -6.797 -0.720) 6.835 12.536 ( 0.000 0.949 -0.119) 0.957 12.536 ( 0.000 0.516 -0.117) 0.530 12.580 ( 0.000 -3.527 0.289) 3.539 12.583 ( 0.000 -3.396 0.005) 3.396 13.021 ( 0.000 4.408 0.650) 4.455 13.036 ( 0.000 3.580 -0.685) 3.645 13.152 ( 0.000 -7.948 0.451) 7.961 13.161 ( 0.000 -8.117 -0.389) 8.126 15.545 ( 0.000 -0.846 0.123) 0.855 15.548 ( 0.000 -1.121 -0.135) 1.129 15.757 ( 0.000 -1.183 0.055) 1.184 15.758 ( 0.000 -1.304 -0.038) 1.305 17.744 ( 0.000 -1.028 0.195) 1.047 17.748 ( 0.000 -1.453 -0.205) 1.467 18.308 ( 0.000 -2.348 0.712) 2.454 18.323 ( 0.000 -3.899 -0.695) 3.960 21.229 ( 0.000 8.080 0.238) 8.083 21.234 ( 0.000 8.589 -0.246) 8.593 21.368 ( 0.000 -5.173 0.385) 5.187 21.377 ( 0.000 -4.872 -0.401) 4.889 21.694 ( 0.000 9.089 0.261) 9.093 21.702 ( 0.000 9.978 -0.461) 9.989 21.857 ( 0.000 -5.543 1.023) 5.637 21.876 ( 0.000 -5.893 -0.768) 5.943 23.188 ( 0.000 3.685 0.011) 3.685 23.192 ( 0.000 3.263 -0.290) 3.276 23.261 ( 0.000 4.176 1.052) 4.307 23.285 ( 0.000 1.902 -1.176) 2.236 23.601 ( 0.000 1.426 1.738) 2.248 23.613 ( 0.000 0.390 0.231) 0.453 23.659 ( 0.000 4.679 0.466) 4.703 23.691 ( 0.000 1.595 -2.161) 2.685 24.269 ( 0.000 -2.407 0.298) 2.425 24.274 ( 0.000 -2.695 -0.041) 2.696 24.275 ( 0.000 -2.857 0.092) 2.859 24.278 ( 0.000 -2.982 -0.349) 3.002 24.461 ( 0.000 7.829 1.049) 7.899 24.488 ( 0.000 5.788 -1.523) 5.985 24.815 ( 0.000 8.894 3.203) 9.453 24.882 ( 0.000 4.142 -3.138) 5.196 25.017 ( 0.000 -3.508 0.364) 3.526 25.025 ( 0.000 -3.360 -0.399) 3.384 25.062 ( 0.000 -5.864 1.300) 6.006 25.084 ( 0.000 -5.585 -0.851) 5.650 ======================= Grid point 66 (29/30) ======================= q-point: ( 0.25 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -4.085 5.845 0.363) 7.140 1.480 ( -2.521 5.212 -0.325) 5.799 1.556 ( -3.971 -1.810 -0.248) 4.371 1.567 ( -6.764 -0.707 -0.961) 6.869 1.625 ( -2.124 7.417 1.462) 7.852 1.683 ( -1.987 4.435 -4.311) 6.496 1.780 ( 2.477 2.041 0.331) 3.227 1.810 ( 1.125 0.820 -1.853) 2.318 1.899 ( 1.760 6.020 1.702) 6.499 1.918 ( 0.830 5.962 -0.184) 6.023 1.987 ( -1.579 4.323 6.842) 8.246 2.030 ( -2.894 1.515 1.115) 3.451 2.049 ( -0.497 1.362 1.922) 2.408 2.064 ( -0.540 -0.717 -0.435) 0.998 2.085 ( -1.584 0.793 0.070) 1.773 2.138 ( -3.276 3.860 -4.837) 7.002 2.194 ( 1.239 -4.496 3.786) 6.007 2.249 ( -1.003 -4.609 1.920) 5.092 2.259 ( -0.178 0.919 -0.969) 1.348 2.296 ( -0.860 -0.929 1.368) 1.864 2.331 ( -2.378 0.515 -0.650) 2.519 2.346 ( 3.005 0.272 -4.320) 5.269 2.369 ( -1.141 0.632 -3.578) 3.808 2.390 ( 0.737 -0.750 -4.271) 4.398 2.490 ( 3.296 6.439 3.577) 8.070 2.572 ( 2.515 4.475 -1.716) 5.412 2.579 ( 2.890 2.378 0.018) 3.743 2.593 ( 2.591 0.387 -0.020) 2.620 2.608 ( 3.703 0.669 -0.325) 3.777 2.613 ( 2.456 1.020 -0.550) 2.716 2.656 ( 1.031 -0.578 1.331) 1.779 2.667 ( 2.214 0.657 0.914) 2.484 2.678 ( 0.604 0.076 -0.509) 0.794 2.691 ( 0.137 -0.480 -1.121) 1.227 2.759 ( -1.175 -1.745 2.229) 3.065 2.781 ( -3.068 -4.570 1.017) 5.597 2.853 ( 2.595 -1.755 -0.589) 3.188 2.897 ( -0.383 0.963 -1.329) 1.685 2.919 ( -0.434 1.328 -0.704) 1.564 2.933 ( 0.198 3.063 -1.232) 3.307 2.997 ( -0.768 -0.266 2.468) 2.598 3.026 ( -0.142 -7.335 -0.719) 7.372 3.088 ( 2.030 -1.235 -0.349) 2.402 3.113 ( 0.617 -2.170 -1.397) 2.654 3.179 ( 0.723 1.023 5.481) 5.622 3.214 ( -0.114 3.287 3.060) 4.492 3.225 ( 0.963 1.584 0.589) 1.945 3.292 ( -2.011 -5.119 -0.019) 5.500 3.315 ( 0.726 -1.569 0.810) 1.909 3.349 ( -2.533 -3.823 0.157) 4.588 3.397 ( 0.054 -0.625 0.359) 0.723 3.422 ( 1.125 -3.327 -1.899) 3.992 3.512 ( -0.370 2.934 -0.743) 3.050 3.530 ( -1.691 2.008 -2.239) 3.450 3.542 ( -2.392 0.551 -0.165) 2.460 3.560 ( -3.532 -0.387 -1.546) 3.875 3.607 ( 2.843 5.264 -0.394) 5.996 3.634 ( 2.143 4.115 -1.716) 4.947 3.686 ( -1.290 0.101 0.410) 1.358 3.698 ( -0.785 -0.023 -0.624) 1.003 3.752 ( 1.209 0.971 1.127) 1.917 3.775 ( 0.507 -0.386 -1.097) 1.269 3.844 ( 1.901 3.066 1.121) 3.778 3.849 ( 1.117 4.270 0.243) 4.420 3.875 ( 0.715 1.598 0.849) 1.946 3.881 ( -0.411 -1.280 0.077) 1.346 3.924 ( 2.010 -0.792 0.713) 2.275 3.946 ( 1.978 2.639 -1.104) 3.477 4.022 ( 0.436 -3.065 1.114) 3.290 4.042 ( 0.243 -2.896 -0.864) 3.032 4.110 ( -2.323 3.654 3.733) 5.717 4.156 ( -2.373 -0.966 2.504) 3.582 4.208 ( -2.445 3.703 0.112) 4.439 4.222 ( -0.450 6.719 -3.650) 7.660 4.303 ( -1.018 -1.097 1.113) 1.865 4.364 ( 0.370 -1.557 -2.637) 3.085 4.384 ( -1.436 -1.731 1.629) 2.777 4.417 ( -1.202 -2.386 -0.223) 2.681 4.439 ( 1.203 -1.172 -1.089) 2.002 4.444 ( -1.625 -6.042 -2.149) 6.615 4.523 ( 0.766 1.560 2.962) 3.435 4.564 ( 1.995 -1.612 -1.242) 2.850 4.655 ( -0.392 1.044 0.485) 1.216 4.667 ( 0.371 2.379 -1.039) 2.623 4.707 ( 1.682 -2.749 2.496) 4.076 4.755 ( 4.190 -3.649 -1.999) 5.905 4.878 ( -0.618 2.341 -0.644) 2.505 4.891 ( -0.633 1.268 -2.158) 2.582 4.914 ( 0.014 3.956 1.797) 4.345 4.941 ( -1.349 3.592 -0.350) 3.853 5.039 ( -2.581 -0.277 2.858) 3.860 5.083 ( -3.133 -2.275 -1.211) 4.057 5.167 ( 1.561 2.918 -0.870) 3.422 5.187 ( 1.259 1.246 -2.880) 3.381 5.331 ( 1.252 2.729 1.376) 3.303 5.335 ( 0.211 2.100 1.907) 2.845 5.364 ( -0.150 2.922 -0.936) 3.072 5.376 ( 1.203 1.941 -1.178) 2.570 5.423 ( -3.084 1.564 3.938) 5.241 5.455 ( -3.211 -1.394 1.135) 3.680 5.706 ( 0.796 6.240 -0.216) 6.294 5.717 ( 0.302 5.498 -1.171) 5.630 5.748 ( 0.405 1.288 -0.899) 1.622 5.752 ( 0.724 1.498 -1.426) 2.191 5.845 ( -0.804 0.716 0.281) 1.113 5.854 ( -0.626 0.808 -0.760) 1.274 5.925 ( -1.047 -3.790 2.193) 4.502 5.960 ( -2.037 -5.141 -1.361) 5.694 6.264 ( -0.154 2.634 0.016) 2.639 6.265 ( -0.118 2.598 -0.091) 2.602 6.290 ( -0.521 1.057 0.555) 1.303 6.295 ( -0.674 0.659 -0.013) 0.942 7.060 ( 0.987 6.450 0.586) 6.552 7.075 ( 0.554 5.944 -0.869) 6.033 7.121 ( 0.690 1.641 0.587) 1.875 7.130 ( 0.515 1.729 -0.288) 1.827 7.643 ( 1.032 4.994 0.372) 5.113 7.652 ( 0.949 4.100 -0.511) 4.239 7.739 ( -2.514 3.075 0.156) 3.975 7.742 ( -2.431 2.794 -0.153) 3.707 8.429 ( 5.544 -2.338 0.019) 6.017 8.429 ( 5.559 -2.363 -0.016) 6.040 8.698 ( -4.294 -2.297 0.158) 4.872 8.701 ( -4.471 -2.605 -0.153) 5.177 9.484 ( 15.422 -0.641 0.238) 15.438 9.489 ( 15.079 -1.092 -0.229) 15.120 9.636 ( 6.777 0.621 0.237) 6.810 9.644 ( 7.785 -0.340 -0.592) 7.814 9.994 ( -7.339 2.426 0.207) 7.732 9.995 ( -7.088 2.384 0.071) 7.479 10.275 ( -14.247 -3.015 0.909) 14.591 10.294 ( -13.452 -4.762 -0.876) 14.297 10.727 ( 4.697 1.210 2.330) 5.381 10.767 ( 5.281 -2.888 0.578) 6.047 10.808 ( 3.524 2.220 -2.141) 4.683 10.849 ( 3.250 -1.762 -3.972) 5.426 11.020 ( -1.438 1.025 4.801) 5.116 11.044 ( -1.548 -1.247 5.072) 5.447 11.102 ( -3.864 1.790 -2.664) 5.023 11.142 ( -3.019 -2.194 -3.794) 5.322 11.488 ( 0.190 4.851 0.182) 4.858 11.496 ( -0.009 4.488 -0.698) 4.542 11.544 ( -0.822 4.203 0.684) 4.337 11.552 ( -0.878 2.948 -0.112) 3.078 11.658 ( 0.210 -0.804 0.367) 0.909 11.671 ( -0.152 0.657 -0.836) 1.074 11.774 ( -0.245 -7.356 0.966) 7.423 11.791 ( -0.783 -7.196 -0.673) 7.270 12.536 ( -0.016 0.623 -0.094) 0.631 12.536 ( -0.011 0.754 -0.120) 0.764 12.580 ( -0.016 -3.575 0.236) 3.582 12.582 ( -0.095 -3.473 0.047) 3.475 13.028 ( 0.497 4.159 0.469) 4.215 13.038 ( 0.125 3.601 -0.462) 3.632 13.155 ( 0.231 -7.907 0.308) 7.916 13.161 ( 0.005 -8.028 -0.294) 8.033 15.586 ( 3.448 -0.900 0.170) 3.568 15.590 ( 3.487 -1.284 -0.185) 3.720 15.734 ( -2.073 -1.169 0.102) 2.382 15.736 ( -2.006 -1.370 -0.083) 2.431 17.826 ( 7.233 -1.326 0.228) 7.357 17.831 ( 7.318 -1.814 -0.236) 7.543 18.225 ( -7.297 -2.240 0.613) 7.657 18.238 ( -7.476 -3.571 -0.601) 8.307 21.225 ( -0.222 8.578 0.163) 8.582 21.229 ( -0.359 8.940 -0.167) 8.949 21.375 ( 0.486 -5.728 0.281) 5.755 21.381 ( 0.275 -5.538 -0.292) 5.552 21.696 ( 0.137 9.450 0.224) 9.454 21.702 ( -0.047 10.067 -0.307) 10.072 21.860 ( 0.247 -5.679 0.691) 5.726 21.873 ( -0.243 -5.904 -0.569) 5.937 23.199 ( 0.992 4.050 0.324) 4.182 23.208 ( 1.306 3.255 -0.571) 3.553 23.254 ( -0.656 3.970 1.045) 4.157 23.275 ( -0.856 1.986 -1.017) 2.390 23.605 ( 0.457 1.811 1.518) 2.407 23.621 ( 0.746 0.454 -0.205) 0.897 23.646 ( -1.077 3.995 0.598) 4.180 23.676 ( -1.303 1.206 -1.895) 2.597 24.261 ( -0.513 -1.861 0.026) 1.930 24.262 ( -0.642 -2.033 -0.083) 2.133 24.273 ( -0.236 -2.619 0.242) 2.641 24.276 ( -0.323 -3.077 -0.055) 3.095 24.515 ( 4.610 7.694 1.015) 9.027 24.542 ( 4.726 5.849 -1.533) 7.674 24.767 ( -4.221 8.532 2.842) 9.934 24.824 ( -5.095 4.422 -2.529) 7.205 25.023 ( 0.457 -3.620 0.293) 3.661 25.030 ( 0.357 -3.702 -0.427) 3.744 25.057 ( -0.244 -5.481 0.999) 5.576 25.075 ( -0.719 -5.564 -0.683) 5.651 ======================= Grid point 67 (30/30) ======================= q-point: (-0.50 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -0.665 4.127 -0.307) 4.192 1.423 ( 0.665 4.127 -0.307) 4.192 1.480 ( -0.235 -1.459 -0.359) 1.521 1.480 ( 0.235 -1.459 -0.360) 1.521 1.663 ( -2.341 7.937 -0.098) 8.275 1.663 ( 2.341 7.937 -0.098) 8.275 1.795 ( -1.234 -2.710 0.459) 3.012 1.795 ( 1.234 -2.710 0.459) 3.012 1.939 ( -1.355 7.499 0.197) 7.623 1.939 ( 1.355 7.499 0.197) 7.623 1.975 ( -1.013 4.154 -0.199) 4.280 1.975 ( 1.013 4.154 -0.199) 4.280 2.056 ( -0.319 0.081 -0.230) 0.402 2.056 ( 0.319 0.081 -0.230) 0.402 2.078 ( -1.465 -0.868 -2.163) 2.753 2.078 ( 1.465 -0.868 -2.163) 2.753 2.225 ( -0.612 0.841 3.400) 3.555 2.225 ( 0.612 0.841 3.400) 3.555 2.262 ( -1.828 -0.747 4.075) 4.528 2.262 ( 1.828 -0.747 4.075) 4.528 2.318 ( -1.478 1.621 -2.446) 3.286 2.318 ( 1.478 1.621 -2.446) 3.286 2.391 ( -0.963 -3.081 -5.055) 5.998 2.391 ( 0.963 -3.081 -5.055) 5.998 2.571 ( -2.924 6.892 1.271) 7.594 2.571 ( 2.924 6.892 1.271) 7.594 2.624 ( -0.602 2.251 0.762) 2.452 2.624 ( 0.602 2.251 0.762) 2.452 2.636 ( -2.171 4.411 -1.807) 5.238 2.636 ( 2.171 4.411 -1.807) 5.238 2.676 ( -1.144 -0.692 1.401) 1.937 2.676 ( 1.144 -0.692 1.401) 1.937 2.715 ( -1.178 -1.471 0.007) 1.885 2.715 ( 1.178 -1.471 0.007) 1.885 2.750 ( -1.324 -3.839 -0.693) 4.119 2.750 ( 1.324 -3.839 -0.693) 4.119 2.870 ( -0.746 3.574 0.778) 3.733 2.870 ( 0.746 3.574 0.778) 3.733 2.924 ( -1.296 0.181 -0.483) 1.395 2.924 ( 1.296 0.181 -0.483) 1.395 3.049 ( -3.342 -3.863 1.359) 5.286 3.049 ( 3.342 -3.863 1.359) 5.286 3.075 ( -3.218 -5.486 0.374) 6.371 3.075 ( 3.218 -5.486 0.374) 6.371 3.216 ( -1.267 0.874 1.509) 2.155 3.216 ( 1.267 0.874 1.509) 2.155 3.268 ( -1.540 -2.527 -1.357) 3.255 3.268 ( 1.540 -2.527 -1.357) 3.255 3.350 ( -2.888 -1.097 0.862) 3.208 3.350 ( 2.888 -1.097 0.862) 3.208 3.387 ( -3.182 -2.768 -0.518) 4.249 3.387 ( 3.182 -2.768 -0.518) 4.249 3.484 ( -0.904 1.608 -1.006) 2.101 3.484 ( 0.904 1.608 -1.006) 2.101 3.500 ( -0.602 0.308 -0.671) 0.952 3.500 ( 0.602 0.308 -0.671) 0.952 3.644 ( -0.521 5.013 -0.182) 5.044 3.644 ( 0.521 5.013 -0.182) 5.044 3.683 ( -0.964 0.408 -0.257) 1.078 3.683 ( 0.964 0.408 -0.257) 1.078 3.782 ( -1.008 3.279 -0.029) 3.430 3.782 ( 1.008 3.279 -0.029) 3.430 3.839 ( -0.255 -0.242 -0.087) 0.362 3.839 ( 0.255 -0.242 -0.087) 0.362 3.916 ( -2.413 5.740 0.323) 6.235 3.916 ( 2.413 5.740 0.323) 6.235 3.988 ( -2.158 -1.838 0.531) 2.884 3.988 ( 2.158 -1.838 0.531) 2.884 4.033 ( -1.956 0.515 1.905) 2.778 4.033 ( 1.956 0.515 1.905) 2.778 4.073 ( -3.621 -3.538 0.504) 5.087 4.073 ( 3.621 -3.538 0.504) 5.087 4.217 ( -1.680 8.401 0.247) 8.570 4.217 ( 1.680 8.401 0.247) 8.570 4.335 ( -2.872 -2.214 1.114) 3.794 4.335 ( 2.872 -2.214 1.114) 3.794 4.378 ( -1.339 -1.569 -2.380) 3.149 4.378 ( 1.339 -1.569 -2.380) 3.149 4.431 ( -1.384 -6.641 -1.246) 6.897 4.431 ( 1.384 -6.641 -1.246) 6.897 4.578 ( -3.930 2.470 1.118) 4.775 4.578 ( 3.930 2.470 1.118) 4.775 4.618 ( -1.974 -1.223 -0.384) 2.354 4.618 ( 1.974 -1.223 -0.384) 2.354 4.780 ( -3.734 3.830 0.564) 5.379 4.780 ( 3.734 3.830 0.564) 5.379 4.862 ( -2.462 -3.118 -1.207) 4.152 4.862 ( 2.462 -3.118 -1.207) 4.152 4.944 ( -0.410 4.306 -1.018) 4.444 4.944 ( 0.410 4.306 -1.018) 4.444 5.019 ( -1.931 -2.870 -0.089) 3.460 5.019 ( 1.931 -2.870 -0.089) 3.460 5.222 ( -1.196 5.106 -0.016) 5.244 5.222 ( 1.196 5.106 -0.016) 5.244 5.308 ( -1.068 -1.617 -0.407) 1.980 5.308 ( 1.068 -1.617 -0.407) 1.980 5.379 ( -1.286 3.473 1.879) 4.153 5.379 ( 1.286 3.473 1.879) 4.153 5.405 ( -1.323 0.658 0.490) 1.557 5.405 ( 1.323 0.658 0.490) 1.557 5.719 ( -0.232 5.319 -0.279) 5.331 5.719 ( 0.232 5.319 -0.279) 5.331 5.758 ( -0.288 0.952 -1.019) 1.424 5.758 ( 0.288 0.952 -1.019) 1.424 5.840 ( -0.456 1.854 -0.196) 1.919 5.840 ( 0.456 1.854 -0.196) 1.919 5.921 ( -1.057 -4.711 0.642) 4.871 5.921 ( 1.057 -4.711 0.642) 4.871 6.263 ( -0.057 2.783 0.039) 2.784 6.263 ( 0.057 2.783 0.039) 2.784 6.285 ( -0.156 0.784 0.095) 0.804 6.285 ( 0.156 0.784 0.095) 0.804 7.078 ( -0.429 6.628 0.005) 6.642 7.078 ( 0.429 6.628 0.005) 6.642 7.133 ( -0.279 1.189 0.009) 1.221 7.133 ( 0.279 1.189 0.009) 1.221 7.674 ( -0.893 4.902 -0.191) 4.987 7.674 ( 0.893 4.902 -0.191) 4.987 7.694 ( -0.728 2.988 0.129) 3.078 7.694 ( 0.728 2.988 0.129) 3.078 8.571 ( -2.246 -2.310 -0.022) 3.222 8.571 ( 2.246 -2.310 -0.022) 3.222 8.574 ( -2.298 -2.552 0.029) 3.435 8.574 ( 2.298 -2.552 0.029) 3.435 9.784 ( -5.677 2.812 -0.085) 6.336 9.784 ( 5.677 2.812 -0.085) 6.336 9.806 ( -4.083 2.338 -0.230) 4.711 9.806 ( 4.083 2.338 -0.230) 4.711 9.893 ( -10.737 -2.326 0.557) 11.000 9.893 ( 10.737 -2.326 0.557) 11.000 9.950 ( -10.552 -6.402 -0.335) 12.347 9.950 ( 10.552 -6.402 -0.335) 12.347 10.828 ( -3.426 1.825 0.588) 3.926 10.828 ( 3.426 1.825 0.588) 3.926 10.860 ( -1.944 -1.262 -0.471) 2.365 10.860 ( 1.944 -1.262 -0.471) 2.365 11.017 ( -2.387 1.835 1.360) 3.304 11.017 ( 2.387 1.835 1.360) 3.304 11.064 ( -3.495 -2.777 -1.371) 4.670 11.064 ( 3.495 -2.777 -1.371) 4.670 11.494 ( -0.278 4.919 0.098) 4.928 11.494 ( 0.278 4.919 0.098) 4.928 11.535 ( -0.314 3.596 -0.032) 3.610 11.535 ( 0.314 3.596 -0.032) 3.610 11.665 ( -0.348 0.236 0.052) 0.424 11.665 ( 0.348 0.236 0.052) 0.424 11.776 ( -0.470 -7.701 -0.145) 7.717 11.776 ( 0.470 -7.701 -0.145) 7.717 12.535 ( -0.013 0.649 -0.098) 0.657 12.535 ( 0.013 0.649 -0.098) 0.657 12.580 ( -0.046 -3.586 0.137) 3.589 12.580 ( 0.046 -3.586 0.137) 3.589 13.037 ( -0.255 3.768 0.025) 3.777 13.037 ( 0.255 3.768 0.025) 3.777 13.159 ( -0.169 -7.902 -0.018) 7.904 13.159 ( 0.169 -7.902 -0.018) 7.904 15.667 ( -1.601 -0.837 -0.037) 1.807 15.667 ( 1.601 -0.837 -0.037) 1.807 15.675 ( -1.541 -1.652 0.039) 2.259 15.675 ( 1.541 -1.652 0.039) 2.259 18.025 ( -8.934 -1.826 0.302) 9.123 18.025 ( 8.933 -1.826 0.302) 9.123 18.034 ( -9.151 -2.765 -0.302) 9.565 18.034 ( 9.151 -2.765 -0.303) 9.565 21.223 ( -0.088 9.149 -0.000) 9.149 21.223 ( 0.088 9.149 -0.000) 9.149 21.383 ( -0.162 -6.206 -0.002) 6.208 21.383 ( 0.162 -6.206 -0.002) 6.208 21.699 ( -0.153 9.980 0.018) 9.981 21.699 ( 0.153 9.980 0.018) 9.981 21.867 ( -0.348 -5.864 -0.006) 5.874 21.867 ( 0.348 -5.864 -0.006) 5.874 23.223 ( -0.859 4.666 0.305) 4.754 23.223 ( 0.859 4.666 0.305) 4.754 23.250 ( -1.154 2.090 -0.320) 2.409 23.250 ( 1.154 2.090 -0.320) 2.409 23.621 ( -0.980 2.835 0.935) 3.142 23.621 ( 0.980 2.835 0.935) 3.142 23.645 ( -1.338 0.593 -1.060) 1.807 23.645 ( 1.338 0.593 -1.060) 1.807 24.255 ( -0.022 -1.625 -0.060) 1.626 24.255 ( 0.022 -1.625 -0.060) 1.626 24.270 ( -0.087 -2.735 0.175) 2.742 24.270 ( 0.087 -2.735 0.175) 2.742 24.628 ( -3.425 9.291 0.314) 9.907 24.628 ( 3.425 9.291 0.314) 9.907 24.696 ( -4.225 3.995 -0.330) 5.824 24.696 ( 4.225 3.995 -0.330) 5.824 25.032 ( -0.278 -3.772 0.021) 3.782 25.032 ( 0.278 -3.772 0.021) 3.782 25.060 ( -0.532 -5.333 -0.015) 5.359 25.060 ( 0.532 -5.333 -0.015) 5.359 =================== 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 3/20736 10.0 28.799 47.626 25.321 0.000 0.000 -0.000 3/20736 20.0 6.102 12.061 4.716 0.000 0.000 -0.000 3/20736 30.0 2.694 5.771 2.065 0.000 0.000 -0.000 3/20736 40.0 1.639 3.630 1.262 0.000 0.000 -0.000 3/20736 50.0 1.168 2.632 0.904 0.000 0.000 -0.000 3/20736 60.0 0.912 2.076 0.706 0.000 0.000 -0.000 3/20736 70.0 0.757 1.726 0.582 0.000 0.000 -0.000 3/20736 80.0 0.655 1.488 0.497 0.000 0.000 -0.000 3/20736 90.0 0.585 1.314 0.435 0.000 0.000 -0.000 3/20736 100.0 0.534 1.183 0.388 0.000 0.000 -0.000 3/20736 110.0 0.496 1.080 0.351 0.000 0.000 -0.000 3/20736 120.0 0.465 0.996 0.321 0.000 0.000 -0.000 3/20736 130.0 0.439 0.928 0.297 0.000 0.000 -0.000 3/20736 140.0 0.418 0.871 0.276 0.000 0.000 -0.000 3/20736 150.0 0.399 0.823 0.258 0.000 0.000 -0.000 3/20736 160.0 0.383 0.782 0.242 0.000 0.000 -0.000 3/20736 170.0 0.368 0.747 0.229 0.000 0.000 -0.000 3/20736 180.0 0.355 0.716 0.217 0.000 0.000 -0.000 3/20736 190.0 0.343 0.689 0.206 0.000 0.000 -0.000 3/20736 200.0 0.331 0.665 0.197 0.000 0.000 -0.000 3/20736 210.0 0.321 0.643 0.188 0.000 0.000 -0.000 3/20736 220.0 0.311 0.624 0.180 0.000 0.000 -0.000 3/20736 230.0 0.302 0.606 0.173 0.000 0.000 -0.000 3/20736 240.0 0.293 0.590 0.166 0.000 0.000 -0.000 3/20736 250.0 0.285 0.575 0.160 0.000 0.000 -0.000 3/20736 260.0 0.277 0.561 0.155 0.000 0.000 0.000 3/20736 270.0 0.270 0.548 0.149 0.000 0.000 0.000 3/20736 280.0 0.263 0.536 0.145 0.000 0.000 0.000 3/20736 290.0 0.256 0.524 0.140 0.000 0.000 0.000 3/20736 300.0 0.250 0.513 0.136 0.000 0.000 0.000 3/20736 310.0 0.244 0.503 0.132 0.000 0.000 0.000 3/20736 320.0 0.238 0.493 0.128 0.000 0.000 0.000 3/20736 330.0 0.232 0.483 0.124 0.000 0.000 0.000 3/20736 340.0 0.227 0.474 0.121 0.000 0.000 0.000 3/20736 350.0 0.222 0.465 0.118 0.000 0.000 0.000 3/20736 360.0 0.217 0.456 0.115 0.000 0.000 0.000 3/20736 370.0 0.213 0.448 0.112 0.000 0.000 0.000 3/20736 380.0 0.208 0.440 0.109 0.000 0.000 0.000 3/20736 390.0 0.204 0.433 0.107 0.000 0.000 0.000 3/20736 400.0 0.200 0.425 0.104 0.000 0.000 0.000 3/20736 410.0 0.196 0.418 0.102 0.000 0.000 0.000 3/20736 420.0 0.192 0.411 0.100 0.000 0.000 0.000 3/20736 430.0 0.188 0.404 0.098 0.000 0.000 0.000 3/20736 440.0 0.185 0.397 0.096 0.000 0.000 0.000 3/20736 450.0 0.181 0.391 0.094 0.000 0.000 0.000 3/20736 460.0 0.178 0.385 0.092 0.000 0.000 0.000 3/20736 470.0 0.175 0.379 0.090 0.000 0.000 0.000 3/20736 480.0 0.171 0.373 0.088 0.000 0.000 0.000 3/20736 490.0 0.168 0.367 0.087 0.000 0.000 0.000 3/20736 500.0 0.166 0.362 0.085 0.000 0.000 0.000 3/20736 510.0 0.163 0.356 0.083 0.000 0.000 0.000 3/20736 520.0 0.160 0.351 0.082 0.000 0.000 0.000 3/20736 530.0 0.157 0.346 0.080 0.000 0.000 0.000 3/20736 540.0 0.155 0.341 0.079 0.000 0.000 0.000 3/20736 550.0 0.152 0.336 0.078 0.000 0.000 0.000 3/20736 560.0 0.150 0.331 0.076 0.000 0.000 0.000 3/20736 570.0 0.148 0.327 0.075 0.000 0.000 0.000 3/20736 580.0 0.145 0.322 0.074 0.000 0.000 0.000 3/20736 590.0 0.143 0.318 0.073 0.000 0.000 0.000 3/20736 600.0 0.141 0.313 0.072 0.000 0.000 0.000 3/20736 610.0 0.139 0.309 0.070 0.000 0.000 0.000 3/20736 620.0 0.137 0.305 0.069 0.000 0.000 0.000 3/20736 630.0 0.135 0.301 0.068 0.000 0.000 0.000 3/20736 640.0 0.133 0.297 0.067 0.000 0.000 0.000 3/20736 650.0 0.131 0.293 0.066 0.000 0.000 0.000 3/20736 660.0 0.129 0.290 0.065 0.000 0.000 0.000 3/20736 670.0 0.128 0.286 0.064 0.000 0.000 0.000 3/20736 680.0 0.126 0.283 0.064 0.000 0.000 0.000 3/20736 690.0 0.124 0.279 0.063 0.000 0.000 0.000 3/20736 700.0 0.123 0.276 0.062 0.000 0.000 0.000 3/20736 710.0 0.121 0.272 0.061 0.000 0.000 0.000 3/20736 720.0 0.119 0.269 0.060 0.000 0.000 0.000 3/20736 730.0 0.118 0.266 0.059 0.000 0.000 0.000 3/20736 740.0 0.116 0.263 0.059 0.000 0.000 0.000 3/20736 750.0 0.115 0.260 0.058 0.000 0.000 0.000 3/20736 760.0 0.114 0.257 0.057 0.000 0.000 0.000 3/20736 770.0 0.112 0.254 0.056 0.000 0.000 0.000 3/20736 780.0 0.111 0.251 0.056 0.000 0.000 0.000 3/20736 790.0 0.109 0.248 0.055 0.000 0.000 0.000 3/20736 800.0 0.108 0.246 0.054 0.000 0.000 0.000 3/20736 810.0 0.107 0.243 0.054 0.000 0.000 0.000 3/20736 820.0 0.106 0.240 0.053 0.000 0.000 0.000 3/20736 830.0 0.105 0.238 0.052 0.000 0.000 0.000 3/20736 840.0 0.103 0.235 0.052 0.000 0.000 0.000 3/20736 850.0 0.102 0.233 0.051 0.000 0.000 0.000 3/20736 860.0 0.101 0.230 0.051 0.000 0.000 0.000 3/20736 870.0 0.100 0.228 0.050 0.000 0.000 0.000 3/20736 880.0 0.099 0.226 0.050 0.000 0.000 0.000 3/20736 890.0 0.098 0.223 0.049 0.000 0.000 0.000 3/20736 900.0 0.097 0.221 0.048 0.000 0.000 0.000 3/20736 910.0 0.096 0.219 0.048 0.000 0.000 0.000 3/20736 920.0 0.095 0.217 0.047 0.000 0.000 0.000 3/20736 930.0 0.094 0.215 0.047 0.000 0.000 0.000 3/20736 940.0 0.093 0.213 0.046 0.000 0.000 0.000 3/20736 950.0 0.092 0.211 0.046 0.000 0.000 0.000 3/20736 960.0 0.091 0.209 0.046 0.000 0.000 0.000 3/20736 970.0 0.090 0.207 0.045 0.000 0.000 0.000 3/20736 980.0 0.089 0.205 0.045 0.000 0.000 0.000 3/20736 990.0 0.088 0.203 0.044 0.000 0.000 0.000 3/20736 1000.0 0.088 0.201 0.044 0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m493.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:43:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|