----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:16:04]------------------------- 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 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.176057160000001 4.176057160000001 12.505474760000000 b 4.176057160000001 -4.176057160000001 12.505474760000000 c 4.176057160000001 4.176057160000001 -12.505474760000000 Atomic positions (fractional): *1 S 0.50625462461123 0.25853056422034 0.89910863982872 32.065 *2 S 0.71611726192674 0.82200368850207 0.74605897928035 32.065 3 S 0.35942192439163 0.60714598478251 0.10089136017128 32.065 4 S 0.24374537538877 0.64285401521749 0.25227593960911 32.065 5 S 0.39057807560837 0.99146943577966 0.74772406039089 32.065 6 S 0.67405529077828 0.42799631149793 0.39411357342467 32.065 7 S 0.07594470922172 0.97005828264639 0.25394102071965 32.065 *8 S 0.84601459708253 0.59525751654224 0.90979370379348 32.065 9 S 0.03388273807326 0.27994171735361 0.60588642657533 32.065 10 S 0.06377910671094 0.15398540291747 0.74924291945970 32.065 11 S 0.68546381274876 0.93622089328906 0.09020629620652 32.065 12 S 0.57200368850207 0.96611726192674 0.24605897928035 32.065 13 S 0.72005828264639 0.32594470922172 0.75394102071965 32.065 14 S 0.40474248345776 0.31453618725124 0.25075708054030 32.065 15 S 0.00853056422034 0.75625462461123 0.39910863982872 32.065 16 S 0.17799631149793 0.92405529077828 0.89411357342467 32.065 17 S 0.35714598478251 0.60942192439163 0.60089136017128 32.065 18 S 0.39285401521749 0.49374537538877 0.75227593960911 32.065 19 S 0.02994171735361 0.28388273807326 0.10588642657533 32.065 20 S 0.90398540291747 0.31377910671094 0.24924291945970 32.065 21 S 0.06453618725124 0.65474248345776 0.75075708054030 32.065 22 S 0.74146943577966 0.64057807560837 0.24772406039089 32.065 23 S 0.34525751654224 0.09601459708253 0.40979370379348 32.065 24 S 0.68622089328906 0.93546381274876 0.59020629620652 32.065 *25 Sm 0.41611371812553 0.91611371812553 0.50000000000000 150.360 *26 Sm 0.99375017221743 0.62500000000000 0.86875017221743 150.360 27 Sm 0.33388628187447 0.33388628187447 0.00000000000000 150.360 *28 Sm 0.03232504581902 0.92536252599921 0.37859056251034 150.360 29 Sm 0.54677196348887 0.65373448330867 0.62140943748966 150.360 30 Sm 0.75624982778257 0.12500000000000 0.13124982778257 150.360 31 Sm 0.34626551669133 0.96767495418098 0.89303748018019 150.360 32 Sm 0.37500000000000 0.24375017221743 0.36875017221743 150.360 33 Sm 0.66611371812553 0.66611371812553 0.00000000000000 150.360 34 Sm 0.87500000000000 0.00624982778257 0.63124982778257 150.360 35 Sm 0.07463747400079 0.45322803651113 0.10696251981981 150.360 36 Sm 0.08388628187447 0.58388628187447 0.50000000000000 150.360 37 Sm 0.67536252599921 0.28232504581902 0.87859056251034 150.360 38 Sm 0.71767495418098 0.59626551669133 0.39303748018019 150.360 39 Sm 0.20322803651113 0.32463747400079 0.60696251981981 150.360 40 Sm 0.40373448330867 0.79677196348887 0.12140943748966 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.352114320000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.352114320000002 0.000000000000000 c 0.000000000000000 0.000000000000000 25.010949520000000 Atomic positions (fractional): *1 S 0.82569228971891 0.07341635010980 0.43283827450143 32.065 > 1 *2 S 0.42597270292784 0.32008627635251 0.39603098557423 32.065 > 2 3 S 0.17430771028108 0.92658364989020 0.43283827450143 32.065 > 3 4 S 0.32569228971892 0.92658364989020 0.31716172549857 32.065 > 4 5 S 0.67430771028109 0.07341635010980 0.31716172549857 32.065 > 5 6 S 0.07402729707216 0.32008627635251 0.35396901442577 32.065 > 6 7 S 0.57402729707216 0.67991372364749 0.39603098557423 32.065 > 7 *8 S 0.32951831162659 0.58027539216689 0.26573920491565 32.065 > 8 9 S 0.92597270292784 0.67991372364749 0.35396901442577 32.065 > 9 10 S 0.91972460783311 0.82951831162659 0.23426079508435 32.065 > 10 11 S 0.67048168837341 0.41972460783311 0.26573920491565 32.065 > 11 12 S 0.82008627635251 0.42597270292784 0.14603098557423 32.065 > 12 13 S 0.17991372364749 0.57402729707216 0.14603098557423 32.065 > 13 14 S 0.08027539216689 0.17048168837341 0.23426079508435 32.065 > 14 15 S 0.57341635010980 0.82569228971891 0.18283827450143 32.065 > 15 16 S 0.82008627635251 0.07402729707216 0.10396901442577 32.065 > 16 17 S 0.42658364989020 0.17430771028108 0.18283827450143 32.065 > 17 18 S 0.42658364989020 0.32569228971892 0.06716172549857 32.065 > 18 19 S 0.17991372364749 0.92597270292784 0.10396901442577 32.065 > 19 20 S 0.82951831162659 0.41972460783311 0.48426079508435 32.065 > 20 21 S 0.17048168837341 0.58027539216689 0.48426079508435 32.065 > 21 22 S 0.57341635010980 0.67430771028109 0.06716172549857 32.065 > 22 23 S 0.08027539216689 0.32951831162659 0.01573920491565 32.065 > 23 24 S 0.91972460783311 0.67048168837341 0.01573920491565 32.065 > 24 25 S 0.32569228971892 0.57341635010980 0.93283827450143 32.065 > 1 26 S 0.92597270292784 0.82008627635251 0.89603098557423 32.065 > 2 27 S 0.67430771028109 0.42658364989020 0.93283827450143 32.065 > 3 28 S 0.82569228971891 0.42658364989020 0.81716172549857 32.065 > 4 29 S 0.17430771028108 0.57341635010980 0.81716172549857 32.065 > 5 30 S 0.57402729707216 0.82008627635251 0.85396901442577 32.065 > 6 31 S 0.07402729707216 0.17991372364749 0.89603098557423 32.065 > 7 32 S 0.82951831162659 0.08027539216689 0.76573920491564 32.065 > 8 33 S 0.42597270292784 0.17991372364749 0.85396901442577 32.065 > 9 34 S 0.41972460783311 0.32951831162659 0.73426079508436 32.065 > 10 35 S 0.17048168837341 0.91972460783311 0.76573920491564 32.065 > 11 36 S 0.32008627635251 0.92597270292784 0.64603098557423 32.065 > 12 37 S 0.67991372364749 0.07402729707216 0.64603098557423 32.065 > 13 38 S 0.58027539216689 0.67048168837341 0.73426079508436 32.065 > 14 39 S 0.07341635010980 0.32569228971892 0.68283827450143 32.065 > 15 40 S 0.32008627635251 0.57402729707216 0.60396901442577 32.065 > 16 41 S 0.92658364989020 0.67430771028109 0.68283827450143 32.065 > 17 42 S 0.92658364989020 0.82569228971891 0.56716172549857 32.065 > 18 43 S 0.67991372364749 0.42597270292784 0.60396901442577 32.065 > 19 44 S 0.32951831162659 0.91972460783311 0.98426079508436 32.065 > 20 45 S 0.67048168837341 0.08027539216689 0.98426079508436 32.065 > 21 46 S 0.07341635010980 0.17430771028108 0.56716172549857 32.065 > 22 47 S 0.58027539216689 0.82951831162659 0.51573920491564 32.065 > 23 48 S 0.41972460783311 0.17048168837341 0.51573920491564 32.065 > 24 *49 Sm 0.50000000000000 0.00000000000000 0.41611371812553 150.360 > 25 *50 Sm 0.25000000000000 0.61875017221743 0.37500000000000 150.360 > 26 51 Sm 0.00000000000000 0.00000000000000 0.33388628187447 150.360 > 27 *52 Sm 0.63581402134527 0.74277654116508 0.28954850465394 150.360 > 28 53 Sm 0.36418597865473 0.25722345883492 0.28954850465394 150.360 > 29 54 Sm 0.75000000000000 0.38124982778257 0.37500000000000 150.360 > 30 55 Sm 0.75722345883492 0.13581402134527 0.21045149534606 150.360 > 31 56 Sm 0.11875017221743 0.25000000000000 0.12500000000000 150.360 > 32 57 Sm 0.50000000000000 0.50000000000000 0.16611371812553 150.360 > 33 58 Sm 0.88124982778257 0.75000000000000 0.12500000000000 150.360 > 34 59 Sm 0.24277654116508 0.86418597865473 0.21045149534606 150.360 > 35 60 Sm 0.50000000000000 0.00000000000000 0.08388628187447 150.360 > 36 61 Sm 0.24277654116508 0.63581402134527 0.03954850465394 150.360 > 37 62 Sm 0.13581402134527 0.25722345883492 0.46045149534606 150.360 > 38 63 Sm 0.86418597865473 0.74277654116508 0.46045149534606 150.360 > 39 64 Sm 0.75722345883492 0.36418597865473 0.03954850465394 150.360 > 40 65 Sm 0.00000000000000 0.50000000000000 0.91611371812553 150.360 > 25 66 Sm 0.75000000000000 0.11875017221743 0.87500000000000 150.360 > 26 67 Sm 0.50000000000000 0.50000000000000 0.83388628187447 150.360 > 27 68 Sm 0.13581402134527 0.24277654116508 0.78954850465394 150.360 > 28 69 Sm 0.86418597865473 0.75722345883492 0.78954850465394 150.360 > 29 70 Sm 0.25000000000000 0.88124982778257 0.87500000000000 150.360 > 30 71 Sm 0.25722345883492 0.63581402134527 0.71045149534606 150.360 > 31 72 Sm 0.61875017221743 0.75000000000000 0.62500000000000 150.360 > 32 73 Sm 0.00000000000000 0.00000000000000 0.66611371812553 150.360 > 33 74 Sm 0.38124982778257 0.25000000000000 0.62500000000000 150.360 > 34 75 Sm 0.74277654116508 0.36418597865473 0.71045149534606 150.360 > 35 76 Sm 0.00000000000000 0.50000000000000 0.58388628187447 150.360 > 36 77 Sm 0.74277654116508 0.13581402134527 0.53954850465394 150.360 > 37 78 Sm 0.63581402134527 0.75722345883492 0.96045149534606 150.360 > 38 79 Sm 0.36418597865473 0.24277654116508 0.96045149534606 150.360 > 39 80 Sm 0.25722345883492 0.86418597865473 0.53954850465394 150.360 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.352114320000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.352114320000002 0.000000000000000 c 0.000000000000000 0.000000000000000 25.010949520000000 Atomic positions (fractional): *1 S 0.82569228971891 0.07341635010980 0.43283827450143 32.065 > 1 *2 S 0.42597270292784 0.32008627635251 0.39603098557423 32.065 > 2 3 S 0.17430771028108 0.92658364989020 0.43283827450143 32.065 > 3 4 S 0.32569228971892 0.92658364989020 0.31716172549857 32.065 > 4 5 S 0.67430771028109 0.07341635010980 0.31716172549857 32.065 > 5 6 S 0.07402729707216 0.32008627635251 0.35396901442577 32.065 > 6 7 S 0.57402729707216 0.67991372364749 0.39603098557423 32.065 > 7 *8 S 0.32951831162659 0.58027539216689 0.26573920491565 32.065 > 8 9 S 0.92597270292784 0.67991372364749 0.35396901442577 32.065 > 9 10 S 0.91972460783311 0.82951831162659 0.23426079508435 32.065 > 10 11 S 0.67048168837341 0.41972460783311 0.26573920491565 32.065 > 11 12 S 0.82008627635251 0.42597270292784 0.14603098557423 32.065 > 12 13 S 0.17991372364749 0.57402729707216 0.14603098557423 32.065 > 13 14 S 0.08027539216689 0.17048168837341 0.23426079508435 32.065 > 14 15 S 0.57341635010980 0.82569228971891 0.18283827450143 32.065 > 15 16 S 0.82008627635251 0.07402729707216 0.10396901442577 32.065 > 16 17 S 0.42658364989020 0.17430771028108 0.18283827450143 32.065 > 17 18 S 0.42658364989020 0.32569228971892 0.06716172549857 32.065 > 18 19 S 0.17991372364749 0.92597270292784 0.10396901442577 32.065 > 19 20 S 0.82951831162659 0.41972460783311 0.48426079508435 32.065 > 20 21 S 0.17048168837341 0.58027539216689 0.48426079508435 32.065 > 21 22 S 0.57341635010980 0.67430771028109 0.06716172549857 32.065 > 22 23 S 0.08027539216689 0.32951831162659 0.01573920491565 32.065 > 23 24 S 0.91972460783311 0.67048168837341 0.01573920491565 32.065 > 24 25 S 0.32569228971892 0.57341635010980 0.93283827450143 32.065 > 1 26 S 0.92597270292784 0.82008627635251 0.89603098557423 32.065 > 2 27 S 0.67430771028109 0.42658364989020 0.93283827450143 32.065 > 3 28 S 0.82569228971891 0.42658364989020 0.81716172549857 32.065 > 4 29 S 0.17430771028108 0.57341635010980 0.81716172549857 32.065 > 5 30 S 0.57402729707216 0.82008627635251 0.85396901442577 32.065 > 6 31 S 0.07402729707216 0.17991372364749 0.89603098557423 32.065 > 7 32 S 0.82951831162659 0.08027539216689 0.76573920491564 32.065 > 8 33 S 0.42597270292784 0.17991372364749 0.85396901442577 32.065 > 9 34 S 0.41972460783311 0.32951831162659 0.73426079508436 32.065 > 10 35 S 0.17048168837341 0.91972460783311 0.76573920491564 32.065 > 11 36 S 0.32008627635251 0.92597270292784 0.64603098557423 32.065 > 12 37 S 0.67991372364749 0.07402729707216 0.64603098557423 32.065 > 13 38 S 0.58027539216689 0.67048168837341 0.73426079508436 32.065 > 14 39 S 0.07341635010980 0.32569228971892 0.68283827450143 32.065 > 15 40 S 0.32008627635251 0.57402729707216 0.60396901442577 32.065 > 16 41 S 0.92658364989020 0.67430771028109 0.68283827450143 32.065 > 17 42 S 0.92658364989020 0.82569228971891 0.56716172549857 32.065 > 18 43 S 0.67991372364749 0.42597270292784 0.60396901442577 32.065 > 19 44 S 0.32951831162659 0.91972460783311 0.98426079508436 32.065 > 20 45 S 0.67048168837341 0.08027539216689 0.98426079508436 32.065 > 21 46 S 0.07341635010980 0.17430771028108 0.56716172549857 32.065 > 22 47 S 0.58027539216689 0.82951831162659 0.51573920491564 32.065 > 23 48 S 0.41972460783311 0.17048168837341 0.51573920491564 32.065 > 24 *49 Sm 0.50000000000000 0.00000000000000 0.41611371812553 150.360 > 25 *50 Sm 0.25000000000000 0.61875017221743 0.37500000000000 150.360 > 26 51 Sm 0.00000000000000 0.00000000000000 0.33388628187447 150.360 > 27 *52 Sm 0.63581402134527 0.74277654116508 0.28954850465394 150.360 > 28 53 Sm 0.36418597865473 0.25722345883492 0.28954850465394 150.360 > 29 54 Sm 0.75000000000000 0.38124982778257 0.37500000000000 150.360 > 30 55 Sm 0.75722345883492 0.13581402134527 0.21045149534606 150.360 > 31 56 Sm 0.11875017221743 0.25000000000000 0.12500000000000 150.360 > 32 57 Sm 0.50000000000000 0.50000000000000 0.16611371812553 150.360 > 33 58 Sm 0.88124982778257 0.75000000000000 0.12500000000000 150.360 > 34 59 Sm 0.24277654116508 0.86418597865473 0.21045149534606 150.360 > 35 60 Sm 0.50000000000000 0.00000000000000 0.08388628187447 150.360 > 36 61 Sm 0.24277654116508 0.63581402134527 0.03954850465394 150.360 > 37 62 Sm 0.13581402134527 0.25722345883492 0.46045149534606 150.360 > 38 63 Sm 0.86418597865473 0.74277654116508 0.46045149534606 150.360 > 39 64 Sm 0.75722345883492 0.36418597865473 0.03954850465394 150.360 > 40 65 Sm 0.00000000000000 0.50000000000000 0.91611371812553 150.360 > 25 66 Sm 0.75000000000000 0.11875017221743 0.87500000000000 150.360 > 26 67 Sm 0.50000000000000 0.50000000000000 0.83388628187447 150.360 > 27 68 Sm 0.13581402134527 0.24277654116508 0.78954850465394 150.360 > 28 69 Sm 0.86418597865473 0.75722345883492 0.78954850465394 150.360 > 29 70 Sm 0.25000000000000 0.88124982778257 0.87500000000000 150.360 > 30 71 Sm 0.25722345883492 0.63581402134527 0.71045149534606 150.360 > 31 72 Sm 0.61875017221743 0.75000000000000 0.62500000000000 150.360 > 32 73 Sm 0.00000000000000 0.00000000000000 0.66611371812553 150.360 > 33 74 Sm 0.38124982778257 0.25000000000000 0.62500000000000 150.360 > 34 75 Sm 0.74277654116508 0.36418597865473 0.71045149534606 150.360 > 35 76 Sm 0.00000000000000 0.50000000000000 0.58388628187447 150.360 > 36 77 Sm 0.74277654116508 0.13581402134527 0.53954850465394 150.360 > 37 78 Sm 0.63581402134527 0.75722345883492 0.96045149534606 150.360 > 38 79 Sm 0.36418597865473 0.24277654116508 0.96045149534606 150.360 > 39 80 Sm 0.25722345883492 0.86418597865473 0.53954850465394 150.360 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.8585895 0.0000000 0.0000000 0.0000000 8.8585895 0.0000000 0.0000000 0.0000000 8.8483416 -------------------------- Born effective charges -------------------------- 1 S -2.7499820 -0.2519573 0.1782912 -0.1739842 -2.6027223 0.1662103 0.1506522 0.2517200 -2.6920297 2 S -2.8817465 0.4008355 0.2558054 0.2358135 -2.7658517 0.2176804 0.4102487 0.2792638 -2.1498621 3 S -2.7499820 -0.2519573 -0.1782912 -0.1739842 -2.6027223 -0.1662103 -0.1506522 -0.2517200 -2.6920297 4 S -2.7499820 0.2519573 -0.1782912 0.1739842 -2.6027223 0.1662103 -0.1506522 0.2517200 -2.6920297 5 S -2.7499820 0.2519573 0.1782912 0.1739842 -2.6027223 -0.1662103 0.1506522 -0.2517200 -2.6920297 6 S -2.8817465 -0.4008355 0.2558054 -0.2358135 -2.7658517 -0.2176804 0.4102487 -0.2792638 -2.1498621 7 S -2.8817465 0.4008355 -0.2558054 0.2358135 -2.7658517 -0.2176804 -0.4102487 -0.2792638 -2.1498621 8 S -1.7187293 0.0469670 0.4682403 0.1774149 -3.1636826 0.2881012 0.4126014 0.3873573 -3.0877435 9 S -2.8817465 -0.4008355 -0.2558054 -0.2358135 -2.7658517 0.2176804 -0.4102487 0.2792638 -2.1498621 10 S -3.1636826 -0.1774149 0.2881012 -0.0469670 -1.7187293 -0.4682403 0.3873573 -0.4126014 -3.0877435 11 S -1.7187293 0.0469670 -0.4682403 0.1774149 -3.1636826 -0.2881012 -0.4126014 -0.3873573 -3.0877435 12 S -2.7658517 0.2358135 0.2176804 0.4008355 -2.8817465 0.2558054 0.2792638 0.4102487 -2.1498621 13 S -2.7658517 0.2358135 -0.2176804 0.4008355 -2.8817465 -0.2558054 -0.2792638 -0.4102487 -2.1498621 14 S -3.1636826 -0.1774149 -0.2881012 -0.0469670 -1.7187293 0.4682403 -0.3873573 0.4126014 -3.0877435 15 S -2.6027223 -0.1739842 0.1662103 -0.2519573 -2.7499820 0.1782912 0.2517200 0.1506522 -2.6920297 16 S -2.7658517 -0.2358135 -0.2176804 -0.4008355 -2.8817465 0.2558054 -0.2792638 0.4102487 -2.1498621 17 S -2.6027223 -0.1739842 -0.1662103 -0.2519573 -2.7499820 -0.1782912 -0.2517200 -0.1506522 -2.6920297 18 S -2.6027223 0.1739842 0.1662103 0.2519573 -2.7499820 -0.1782912 0.2517200 -0.1506522 -2.6920297 19 S -2.7658517 -0.2358135 0.2176804 -0.4008355 -2.8817465 -0.2558054 0.2792638 -0.4102487 -2.1498621 20 S -1.7187293 -0.0469670 -0.4682403 -0.1774149 -3.1636826 0.2881012 -0.4126014 0.3873573 -3.0877435 21 S -1.7187293 -0.0469670 0.4682403 -0.1774149 -3.1636826 -0.2881012 0.4126014 -0.3873573 -3.0877435 22 S -2.6027223 0.1739842 -0.1662103 0.2519573 -2.7499820 0.1782912 -0.2517200 0.1506522 -2.6920297 23 S -3.1636826 0.1774149 0.2881012 0.0469670 -1.7187293 0.4682403 0.3873573 0.4126014 -3.0877435 24 S -3.1636826 0.1774149 -0.2881012 0.0469670 -1.7187293 -0.4682403 -0.3873573 -0.4126014 -3.0877435 25 Sm 3.9715479 -0.2578140 0.0000000 0.1071530 3.6932703 0.0000000 -0.0000000 0.0000000 4.2510327 26 Sm 4.2529689 0.0000000 -0.6910404 0.0000000 4.3044541 0.0000000 -0.5285084 0.0000000 4.0101136 27 Sm 3.9715479 0.2578140 0.0000000 -0.1071530 3.6932703 0.0000000 -0.0000000 0.0000000 4.2510327 28 Sm 3.7216329 0.2989710 -0.0325274 0.3129696 4.0499609 0.0585768 -0.0992556 0.0025086 3.7990621 29 Sm 3.7216329 0.2989710 0.0325274 0.3129696 4.0499609 -0.0585768 0.0992556 -0.0025086 3.7990621 30 Sm 4.2529689 0.0000000 0.6910404 0.0000000 4.3044541 0.0000000 0.5285084 0.0000000 4.0101136 31 Sm 4.0499609 -0.3129696 0.0585768 -0.2989710 3.7216329 0.0325274 0.0025086 0.0992556 3.7990621 32 Sm 4.3044541 0.0000000 0.0000000 0.0000000 4.2529689 -0.6910404 -0.0000000 -0.5285084 4.0101136 33 Sm 3.6932703 0.1071530 0.0000000 -0.2578140 3.9715479 0.0000000 -0.0000000 0.0000000 4.2510327 34 Sm 4.3044541 0.0000000 0.0000000 0.0000000 4.2529689 0.6910404 -0.0000000 0.5285084 4.0101136 35 Sm 4.0499609 -0.3129696 -0.0585768 -0.2989710 3.7216329 -0.0325274 -0.0025086 -0.0992556 3.7990621 36 Sm 3.6932703 -0.1071530 0.0000000 0.2578140 3.9715479 0.0000000 -0.0000000 0.0000000 4.2510327 37 Sm 4.0499609 0.3129696 0.0585768 0.2989710 3.7216329 -0.0325274 0.0025086 -0.0992556 3.7990621 38 Sm 3.7216329 -0.2989710 0.0325274 -0.3129696 4.0499609 0.0585768 0.0992556 0.0025086 3.7990621 39 Sm 3.7216329 -0.2989710 -0.0325274 -0.3129696 4.0499609 -0.0585768 -0.0992556 -0.0025086 3.7990621 40 Sm 4.0499609 0.3129696 -0.0585768 0.2989710 3.7216329 0.0325274 -0.0025086 0.0992556 3.7990621 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.187 Solver_block: 200 / 640 - Time: 2.222 Solver_block: 300 / 640 - Time: 2.184 Solver_block: 400 / 640 - Time: 2.222 Solver_block: 500 / 640 - Time: 2.184 Solver_block: 600 / 640 - Time: 2.162 Solver_block: 640 / 640 - Time: 0.955 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.304 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:16:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:16:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.176057160000001 4.176057160000001 12.505474760000000 b 4.176057160000001 -4.176057160000001 12.505474760000000 c 4.176057160000001 4.176057160000001 -12.505474760000000 Atomic positions (fractional): 1 S 0.50625462461123 0.25853056422034 0.89910863982872 32.065 2 S 0.71611726192674 0.82200368850207 0.74605897928035 32.065 3 S 0.35942192439163 0.60714598478251 0.10089136017128 32.065 4 S 0.24374537538877 0.64285401521749 0.25227593960911 32.065 5 S 0.39057807560837 0.99146943577966 0.74772406039089 32.065 6 S 0.67405529077828 0.42799631149793 0.39411357342467 32.065 7 S 0.07594470922172 0.97005828264639 0.25394102071965 32.065 8 S 0.84601459708253 0.59525751654224 0.90979370379348 32.065 9 S 0.03388273807326 0.27994171735361 0.60588642657533 32.065 10 S 0.06377910671094 0.15398540291747 0.74924291945970 32.065 11 S 0.68546381274876 0.93622089328906 0.09020629620652 32.065 12 S 0.57200368850207 0.96611726192674 0.24605897928035 32.065 13 S 0.72005828264639 0.32594470922172 0.75394102071965 32.065 14 S 0.40474248345776 0.31453618725124 0.25075708054030 32.065 15 S 0.00853056422034 0.75625462461123 0.39910863982872 32.065 16 S 0.17799631149793 0.92405529077828 0.89411357342467 32.065 17 S 0.35714598478251 0.60942192439163 0.60089136017128 32.065 18 S 0.39285401521749 0.49374537538877 0.75227593960911 32.065 19 S 0.02994171735361 0.28388273807326 0.10588642657533 32.065 20 S 0.90398540291747 0.31377910671094 0.24924291945970 32.065 21 S 0.06453618725124 0.65474248345776 0.75075708054030 32.065 22 S 0.74146943577966 0.64057807560837 0.24772406039089 32.065 23 S 0.34525751654224 0.09601459708253 0.40979370379348 32.065 24 S 0.68622089328906 0.93546381274876 0.59020629620652 32.065 25 Sm 0.41611371812553 0.91611371812553 0.50000000000000 150.360 26 Sm 0.99375017221743 0.62500000000000 0.86875017221743 150.360 27 Sm 0.33388628187447 0.33388628187447 0.00000000000000 150.360 28 Sm 0.03232504581902 0.92536252599921 0.37859056251034 150.360 29 Sm 0.54677196348887 0.65373448330867 0.62140943748966 150.360 30 Sm 0.75624982778257 0.12500000000000 0.13124982778257 150.360 31 Sm 0.34626551669133 0.96767495418098 0.89303748018019 150.360 32 Sm 0.37500000000000 0.24375017221743 0.36875017221743 150.360 33 Sm 0.66611371812553 0.66611371812553 0.00000000000000 150.360 34 Sm 0.87500000000000 0.00624982778257 0.63124982778257 150.360 35 Sm 0.07463747400079 0.45322803651113 0.10696251981981 150.360 36 Sm 0.08388628187447 0.58388628187447 0.50000000000000 150.360 37 Sm 0.67536252599921 0.28232504581902 0.87859056251034 150.360 38 Sm 0.71767495418098 0.59626551669133 0.39303748018019 150.360 39 Sm 0.20322803651113 0.32463747400079 0.60696251981981 150.360 40 Sm 0.40373448330867 0.79677196348887 0.12140943748966 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.352114320000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.352114320000002 0.000000000000000 c 0.000000000000000 0.000000000000000 25.010949520000000 Atomic positions (fractional): 1 S 0.82569228971891 0.07341635010980 0.43283827450143 32.065 > 1 2 S 0.42597270292784 0.32008627635251 0.39603098557423 32.065 > 2 3 S 0.17430771028108 0.92658364989020 0.43283827450143 32.065 > 3 4 S 0.32569228971892 0.92658364989020 0.31716172549857 32.065 > 4 5 S 0.67430771028109 0.07341635010980 0.31716172549857 32.065 > 5 6 S 0.07402729707216 0.32008627635251 0.35396901442577 32.065 > 6 7 S 0.57402729707216 0.67991372364749 0.39603098557423 32.065 > 7 8 S 0.32951831162659 0.58027539216689 0.26573920491565 32.065 > 8 9 S 0.92597270292784 0.67991372364749 0.35396901442577 32.065 > 9 10 S 0.91972460783311 0.82951831162659 0.23426079508435 32.065 > 10 11 S 0.67048168837341 0.41972460783311 0.26573920491565 32.065 > 11 12 S 0.82008627635251 0.42597270292784 0.14603098557423 32.065 > 12 13 S 0.17991372364749 0.57402729707216 0.14603098557423 32.065 > 13 14 S 0.08027539216689 0.17048168837341 0.23426079508435 32.065 > 14 15 S 0.57341635010980 0.82569228971891 0.18283827450143 32.065 > 15 16 S 0.82008627635251 0.07402729707216 0.10396901442577 32.065 > 16 17 S 0.42658364989020 0.17430771028108 0.18283827450143 32.065 > 17 18 S 0.42658364989020 0.32569228971892 0.06716172549857 32.065 > 18 19 S 0.17991372364749 0.92597270292784 0.10396901442577 32.065 > 19 20 S 0.82951831162659 0.41972460783311 0.48426079508435 32.065 > 20 21 S 0.17048168837341 0.58027539216689 0.48426079508435 32.065 > 21 22 S 0.57341635010980 0.67430771028109 0.06716172549857 32.065 > 22 23 S 0.08027539216689 0.32951831162659 0.01573920491565 32.065 > 23 24 S 0.91972460783311 0.67048168837341 0.01573920491565 32.065 > 24 25 S 0.32569228971892 0.57341635010980 0.93283827450143 32.065 > 1 26 S 0.92597270292784 0.82008627635251 0.89603098557423 32.065 > 2 27 S 0.67430771028109 0.42658364989020 0.93283827450143 32.065 > 3 28 S 0.82569228971891 0.42658364989020 0.81716172549857 32.065 > 4 29 S 0.17430771028108 0.57341635010980 0.81716172549857 32.065 > 5 30 S 0.57402729707216 0.82008627635251 0.85396901442577 32.065 > 6 31 S 0.07402729707216 0.17991372364749 0.89603098557423 32.065 > 7 32 S 0.82951831162659 0.08027539216689 0.76573920491564 32.065 > 8 33 S 0.42597270292784 0.17991372364749 0.85396901442577 32.065 > 9 34 S 0.41972460783311 0.32951831162659 0.73426079508436 32.065 > 10 35 S 0.17048168837341 0.91972460783311 0.76573920491564 32.065 > 11 36 S 0.32008627635251 0.92597270292784 0.64603098557423 32.065 > 12 37 S 0.67991372364749 0.07402729707216 0.64603098557423 32.065 > 13 38 S 0.58027539216689 0.67048168837341 0.73426079508436 32.065 > 14 39 S 0.07341635010980 0.32569228971892 0.68283827450143 32.065 > 15 40 S 0.32008627635251 0.57402729707216 0.60396901442577 32.065 > 16 41 S 0.92658364989020 0.67430771028109 0.68283827450143 32.065 > 17 42 S 0.92658364989020 0.82569228971891 0.56716172549857 32.065 > 18 43 S 0.67991372364749 0.42597270292784 0.60396901442577 32.065 > 19 44 S 0.32951831162659 0.91972460783311 0.98426079508436 32.065 > 20 45 S 0.67048168837341 0.08027539216689 0.98426079508436 32.065 > 21 46 S 0.07341635010980 0.17430771028108 0.56716172549857 32.065 > 22 47 S 0.58027539216689 0.82951831162659 0.51573920491564 32.065 > 23 48 S 0.41972460783311 0.17048168837341 0.51573920491564 32.065 > 24 49 Sm 0.50000000000000 0.00000000000000 0.41611371812553 150.360 > 49 50 Sm 0.25000000000000 0.61875017221743 0.37500000000000 150.360 > 50 51 Sm 0.00000000000000 0.00000000000000 0.33388628187447 150.360 > 51 52 Sm 0.63581402134527 0.74277654116508 0.28954850465394 150.360 > 52 53 Sm 0.36418597865473 0.25722345883492 0.28954850465394 150.360 > 53 54 Sm 0.75000000000000 0.38124982778257 0.37500000000000 150.360 > 54 55 Sm 0.75722345883492 0.13581402134527 0.21045149534606 150.360 > 55 56 Sm 0.11875017221743 0.25000000000000 0.12500000000000 150.360 > 56 57 Sm 0.50000000000000 0.50000000000000 0.16611371812553 150.360 > 57 58 Sm 0.88124982778257 0.75000000000000 0.12500000000000 150.360 > 58 59 Sm 0.24277654116508 0.86418597865473 0.21045149534606 150.360 > 59 60 Sm 0.50000000000000 0.00000000000000 0.08388628187447 150.360 > 60 61 Sm 0.24277654116508 0.63581402134527 0.03954850465394 150.360 > 61 62 Sm 0.13581402134527 0.25722345883492 0.46045149534606 150.360 > 62 63 Sm 0.86418597865473 0.74277654116508 0.46045149534606 150.360 > 63 64 Sm 0.75722345883492 0.36418597865473 0.03954850465394 150.360 > 64 65 Sm 0.00000000000000 0.50000000000000 0.91611371812553 150.360 > 49 66 Sm 0.75000000000000 0.11875017221743 0.87500000000000 150.360 > 50 67 Sm 0.50000000000000 0.50000000000000 0.83388628187447 150.360 > 51 68 Sm 0.13581402134527 0.24277654116508 0.78954850465394 150.360 > 52 69 Sm 0.86418597865473 0.75722345883492 0.78954850465394 150.360 > 53 70 Sm 0.25000000000000 0.88124982778257 0.87500000000000 150.360 > 54 71 Sm 0.25722345883492 0.63581402134527 0.71045149534606 150.360 > 55 72 Sm 0.61875017221743 0.75000000000000 0.62500000000000 150.360 > 56 73 Sm 0.00000000000000 0.00000000000000 0.66611371812553 150.360 > 57 74 Sm 0.38124982778257 0.25000000000000 0.62500000000000 150.360 > 58 75 Sm 0.74277654116508 0.36418597865473 0.71045149534606 150.360 > 59 76 Sm 0.00000000000000 0.50000000000000 0.58388628187447 150.360 > 60 77 Sm 0.74277654116508 0.13581402134527 0.53954850465394 150.360 > 61 78 Sm 0.63581402134527 0.75722345883492 0.96045149534606 150.360 > 62 79 Sm 0.36418597865473 0.24277654116508 0.96045149534606 150.360 > 63 80 Sm 0.25722345883492 0.86418597865473 0.53954850465394 150.360 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.8585895 0.0000000 0.0000000 0.0000000 8.8585895 0.0000000 0.0000000 0.0000000 8.8483416 -------------------------- Born effective charges -------------------------- 1 S -2.7499820 -0.2519573 0.1782912 -0.1739842 -2.6027223 0.1662103 0.1506522 0.2517200 -2.6920297 2 S -2.8817465 0.4008355 0.2558054 0.2358135 -2.7658517 0.2176804 0.4102487 0.2792638 -2.1498621 3 S -2.7499820 -0.2519573 -0.1782912 -0.1739842 -2.6027223 -0.1662103 -0.1506522 -0.2517200 -2.6920297 4 S -2.7499820 0.2519573 -0.1782912 0.1739842 -2.6027223 0.1662103 -0.1506522 0.2517200 -2.6920297 5 S -2.7499820 0.2519573 0.1782912 0.1739842 -2.6027223 -0.1662103 0.1506522 -0.2517200 -2.6920297 6 S -2.8817465 -0.4008355 0.2558054 -0.2358135 -2.7658517 -0.2176804 0.4102487 -0.2792638 -2.1498621 7 S -2.8817465 0.4008355 -0.2558054 0.2358135 -2.7658517 -0.2176804 -0.4102487 -0.2792638 -2.1498621 8 S -1.7187293 0.0469670 0.4682403 0.1774149 -3.1636826 0.2881012 0.4126014 0.3873573 -3.0877435 9 S -2.8817465 -0.4008355 -0.2558054 -0.2358135 -2.7658517 0.2176804 -0.4102487 0.2792638 -2.1498621 10 S -3.1636826 -0.1774149 0.2881012 -0.0469670 -1.7187293 -0.4682403 0.3873573 -0.4126014 -3.0877435 11 S -1.7187293 0.0469670 -0.4682403 0.1774149 -3.1636826 -0.2881012 -0.4126014 -0.3873573 -3.0877435 12 S -2.7658517 0.2358135 0.2176804 0.4008355 -2.8817465 0.2558054 0.2792638 0.4102487 -2.1498621 13 S -2.7658517 0.2358135 -0.2176804 0.4008355 -2.8817465 -0.2558054 -0.2792638 -0.4102487 -2.1498621 14 S -3.1636826 -0.1774149 -0.2881012 -0.0469670 -1.7187293 0.4682403 -0.3873573 0.4126014 -3.0877435 15 S -2.6027223 -0.1739842 0.1662103 -0.2519573 -2.7499820 0.1782912 0.2517200 0.1506522 -2.6920297 16 S -2.7658517 -0.2358135 -0.2176804 -0.4008355 -2.8817465 0.2558054 -0.2792638 0.4102487 -2.1498621 17 S -2.6027223 -0.1739842 -0.1662103 -0.2519573 -2.7499820 -0.1782912 -0.2517200 -0.1506522 -2.6920297 18 S -2.6027223 0.1739842 0.1662103 0.2519573 -2.7499820 -0.1782912 0.2517200 -0.1506522 -2.6920297 19 S -2.7658517 -0.2358135 0.2176804 -0.4008355 -2.8817465 -0.2558054 0.2792638 -0.4102487 -2.1498621 20 S -1.7187293 -0.0469670 -0.4682403 -0.1774149 -3.1636826 0.2881012 -0.4126014 0.3873573 -3.0877435 21 S -1.7187293 -0.0469670 0.4682403 -0.1774149 -3.1636826 -0.2881012 0.4126014 -0.3873573 -3.0877435 22 S -2.6027223 0.1739842 -0.1662103 0.2519573 -2.7499820 0.1782912 -0.2517200 0.1506522 -2.6920297 23 S -3.1636826 0.1774149 0.2881012 0.0469670 -1.7187293 0.4682403 0.3873573 0.4126014 -3.0877435 24 S -3.1636826 0.1774149 -0.2881012 0.0469670 -1.7187293 -0.4682403 -0.3873573 -0.4126014 -3.0877435 25 Sm 3.9715479 -0.2578140 0.0000000 0.1071530 3.6932703 0.0000000 -0.0000000 0.0000000 4.2510327 26 Sm 4.2529689 0.0000000 -0.6910404 0.0000000 4.3044541 0.0000000 -0.5285084 0.0000000 4.0101136 27 Sm 3.9715479 0.2578140 0.0000000 -0.1071530 3.6932703 0.0000000 -0.0000000 0.0000000 4.2510327 28 Sm 3.7216329 0.2989710 -0.0325274 0.3129696 4.0499609 0.0585768 -0.0992556 0.0025086 3.7990621 29 Sm 3.7216329 0.2989710 0.0325274 0.3129696 4.0499609 -0.0585768 0.0992556 -0.0025086 3.7990621 30 Sm 4.2529689 0.0000000 0.6910404 0.0000000 4.3044541 0.0000000 0.5285084 0.0000000 4.0101136 31 Sm 4.0499609 -0.3129696 0.0585768 -0.2989710 3.7216329 0.0325274 0.0025086 0.0992556 3.7990621 32 Sm 4.3044541 0.0000000 0.0000000 0.0000000 4.2529689 -0.6910404 -0.0000000 -0.5285084 4.0101136 33 Sm 3.6932703 0.1071530 0.0000000 -0.2578140 3.9715479 0.0000000 -0.0000000 0.0000000 4.2510327 34 Sm 4.3044541 0.0000000 0.0000000 0.0000000 4.2529689 0.6910404 -0.0000000 0.5285084 4.0101136 35 Sm 4.0499609 -0.3129696 -0.0585768 -0.2989710 3.7216329 -0.0325274 -0.0025086 -0.0992556 3.7990621 36 Sm 3.6932703 -0.1071530 0.0000000 0.2578140 3.9715479 0.0000000 -0.0000000 0.0000000 4.2510327 37 Sm 4.0499609 0.3129696 0.0585768 0.2989710 3.7216329 -0.0325274 0.0025086 -0.0992556 3.7990621 38 Sm 3.7216329 -0.2989710 0.0325274 -0.3129696 4.0499609 0.0585768 0.0992556 0.0025086 3.7990621 39 Sm 3.7216329 -0.2989710 -0.0325274 -0.3129696 4.0499609 -0.0585768 -0.0992556 -0.0025086 3.7990621 40 Sm 4.0499609 0.3129696 -0.0585768 0.2989710 3.7216329 0.0325274 -0.0025086 0.0992556 3.7990621 ---------------------------------------------------------------------------- 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[ 2, 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[ 8, 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[ 50, 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[ 52, 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 09:17:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:17:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.176057160000001 4.176057160000001 12.505474760000000 b 4.176057160000001 -4.176057160000001 12.505474760000000 c 4.176057160000001 4.176057160000001 -12.505474760000000 Atomic positions (fractional): 1 S 0.50625462461123 0.25853056422034 0.89910863982872 32.065 2 S 0.71611726192674 0.82200368850207 0.74605897928035 32.065 3 S 0.35942192439163 0.60714598478251 0.10089136017128 32.065 4 S 0.24374537538877 0.64285401521749 0.25227593960911 32.065 5 S 0.39057807560837 0.99146943577966 0.74772406039089 32.065 6 S 0.67405529077828 0.42799631149793 0.39411357342467 32.065 7 S 0.07594470922172 0.97005828264639 0.25394102071965 32.065 8 S 0.84601459708253 0.59525751654224 0.90979370379348 32.065 9 S 0.03388273807326 0.27994171735361 0.60588642657533 32.065 10 S 0.06377910671094 0.15398540291747 0.74924291945970 32.065 11 S 0.68546381274876 0.93622089328906 0.09020629620652 32.065 12 S 0.57200368850207 0.96611726192674 0.24605897928035 32.065 13 S 0.72005828264639 0.32594470922172 0.75394102071965 32.065 14 S 0.40474248345776 0.31453618725124 0.25075708054030 32.065 15 S 0.00853056422034 0.75625462461123 0.39910863982872 32.065 16 S 0.17799631149793 0.92405529077828 0.89411357342467 32.065 17 S 0.35714598478251 0.60942192439163 0.60089136017128 32.065 18 S 0.39285401521749 0.49374537538877 0.75227593960911 32.065 19 S 0.02994171735361 0.28388273807326 0.10588642657533 32.065 20 S 0.90398540291747 0.31377910671094 0.24924291945970 32.065 21 S 0.06453618725124 0.65474248345776 0.75075708054030 32.065 22 S 0.74146943577966 0.64057807560837 0.24772406039089 32.065 23 S 0.34525751654224 0.09601459708253 0.40979370379348 32.065 24 S 0.68622089328906 0.93546381274876 0.59020629620652 32.065 25 Sm 0.41611371812553 0.91611371812553 0.50000000000000 150.360 26 Sm 0.99375017221743 0.62500000000000 0.86875017221743 150.360 27 Sm 0.33388628187447 0.33388628187447 0.00000000000000 150.360 28 Sm 0.03232504581902 0.92536252599921 0.37859056251034 150.360 29 Sm 0.54677196348887 0.65373448330867 0.62140943748966 150.360 30 Sm 0.75624982778257 0.12500000000000 0.13124982778257 150.360 31 Sm 0.34626551669133 0.96767495418098 0.89303748018019 150.360 32 Sm 0.37500000000000 0.24375017221743 0.36875017221743 150.360 33 Sm 0.66611371812553 0.66611371812553 0.00000000000000 150.360 34 Sm 0.87500000000000 0.00624982778257 0.63124982778257 150.360 35 Sm 0.07463747400079 0.45322803651113 0.10696251981981 150.360 36 Sm 0.08388628187447 0.58388628187447 0.50000000000000 150.360 37 Sm 0.67536252599921 0.28232504581902 0.87859056251034 150.360 38 Sm 0.71767495418098 0.59626551669133 0.39303748018019 150.360 39 Sm 0.20322803651113 0.32463747400079 0.60696251981981 150.360 40 Sm 0.40373448330867 0.79677196348887 0.12140943748966 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.352114320000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.352114320000002 0.000000000000000 c 0.000000000000000 0.000000000000000 25.010949520000000 Atomic positions (fractional): 1 S 0.82569228971891 0.07341635010980 0.43283827450143 32.065 > 1 2 S 0.42597270292784 0.32008627635251 0.39603098557423 32.065 > 2 3 S 0.17430771028108 0.92658364989020 0.43283827450143 32.065 > 3 4 S 0.32569228971892 0.92658364989020 0.31716172549857 32.065 > 4 5 S 0.67430771028109 0.07341635010980 0.31716172549857 32.065 > 5 6 S 0.07402729707216 0.32008627635251 0.35396901442577 32.065 > 6 7 S 0.57402729707216 0.67991372364749 0.39603098557423 32.065 > 7 8 S 0.32951831162659 0.58027539216689 0.26573920491565 32.065 > 8 9 S 0.92597270292784 0.67991372364749 0.35396901442577 32.065 > 9 10 S 0.91972460783311 0.82951831162659 0.23426079508435 32.065 > 10 11 S 0.67048168837341 0.41972460783311 0.26573920491565 32.065 > 11 12 S 0.82008627635251 0.42597270292784 0.14603098557423 32.065 > 12 13 S 0.17991372364749 0.57402729707216 0.14603098557423 32.065 > 13 14 S 0.08027539216689 0.17048168837341 0.23426079508435 32.065 > 14 15 S 0.57341635010980 0.82569228971891 0.18283827450143 32.065 > 15 16 S 0.82008627635251 0.07402729707216 0.10396901442577 32.065 > 16 17 S 0.42658364989020 0.17430771028108 0.18283827450143 32.065 > 17 18 S 0.42658364989020 0.32569228971892 0.06716172549857 32.065 > 18 19 S 0.17991372364749 0.92597270292784 0.10396901442577 32.065 > 19 20 S 0.82951831162659 0.41972460783311 0.48426079508435 32.065 > 20 21 S 0.17048168837341 0.58027539216689 0.48426079508435 32.065 > 21 22 S 0.57341635010980 0.67430771028109 0.06716172549857 32.065 > 22 23 S 0.08027539216689 0.32951831162659 0.01573920491565 32.065 > 23 24 S 0.91972460783311 0.67048168837341 0.01573920491565 32.065 > 24 25 S 0.32569228971892 0.57341635010980 0.93283827450143 32.065 > 1 26 S 0.92597270292784 0.82008627635251 0.89603098557423 32.065 > 2 27 S 0.67430771028109 0.42658364989020 0.93283827450143 32.065 > 3 28 S 0.82569228971891 0.42658364989020 0.81716172549857 32.065 > 4 29 S 0.17430771028108 0.57341635010980 0.81716172549857 32.065 > 5 30 S 0.57402729707216 0.82008627635251 0.85396901442577 32.065 > 6 31 S 0.07402729707216 0.17991372364749 0.89603098557423 32.065 > 7 32 S 0.82951831162659 0.08027539216689 0.76573920491564 32.065 > 8 33 S 0.42597270292784 0.17991372364749 0.85396901442577 32.065 > 9 34 S 0.41972460783311 0.32951831162659 0.73426079508436 32.065 > 10 35 S 0.17048168837341 0.91972460783311 0.76573920491564 32.065 > 11 36 S 0.32008627635251 0.92597270292784 0.64603098557423 32.065 > 12 37 S 0.67991372364749 0.07402729707216 0.64603098557423 32.065 > 13 38 S 0.58027539216689 0.67048168837341 0.73426079508436 32.065 > 14 39 S 0.07341635010980 0.32569228971892 0.68283827450143 32.065 > 15 40 S 0.32008627635251 0.57402729707216 0.60396901442577 32.065 > 16 41 S 0.92658364989020 0.67430771028109 0.68283827450143 32.065 > 17 42 S 0.92658364989020 0.82569228971891 0.56716172549857 32.065 > 18 43 S 0.67991372364749 0.42597270292784 0.60396901442577 32.065 > 19 44 S 0.32951831162659 0.91972460783311 0.98426079508436 32.065 > 20 45 S 0.67048168837341 0.08027539216689 0.98426079508436 32.065 > 21 46 S 0.07341635010980 0.17430771028108 0.56716172549857 32.065 > 22 47 S 0.58027539216689 0.82951831162659 0.51573920491564 32.065 > 23 48 S 0.41972460783311 0.17048168837341 0.51573920491564 32.065 > 24 49 Sm 0.50000000000000 0.00000000000000 0.41611371812553 150.360 > 49 50 Sm 0.25000000000000 0.61875017221743 0.37500000000000 150.360 > 50 51 Sm 0.00000000000000 0.00000000000000 0.33388628187447 150.360 > 51 52 Sm 0.63581402134527 0.74277654116508 0.28954850465394 150.360 > 52 53 Sm 0.36418597865473 0.25722345883492 0.28954850465394 150.360 > 53 54 Sm 0.75000000000000 0.38124982778257 0.37500000000000 150.360 > 54 55 Sm 0.75722345883492 0.13581402134527 0.21045149534606 150.360 > 55 56 Sm 0.11875017221743 0.25000000000000 0.12500000000000 150.360 > 56 57 Sm 0.50000000000000 0.50000000000000 0.16611371812553 150.360 > 57 58 Sm 0.88124982778257 0.75000000000000 0.12500000000000 150.360 > 58 59 Sm 0.24277654116508 0.86418597865473 0.21045149534606 150.360 > 59 60 Sm 0.50000000000000 0.00000000000000 0.08388628187447 150.360 > 60 61 Sm 0.24277654116508 0.63581402134527 0.03954850465394 150.360 > 61 62 Sm 0.13581402134527 0.25722345883492 0.46045149534606 150.360 > 62 63 Sm 0.86418597865473 0.74277654116508 0.46045149534606 150.360 > 63 64 Sm 0.75722345883492 0.36418597865473 0.03954850465394 150.360 > 64 65 Sm 0.00000000000000 0.50000000000000 0.91611371812553 150.360 > 49 66 Sm 0.75000000000000 0.11875017221743 0.87500000000000 150.360 > 50 67 Sm 0.50000000000000 0.50000000000000 0.83388628187447 150.360 > 51 68 Sm 0.13581402134527 0.24277654116508 0.78954850465394 150.360 > 52 69 Sm 0.86418597865473 0.75722345883492 0.78954850465394 150.360 > 53 70 Sm 0.25000000000000 0.88124982778257 0.87500000000000 150.360 > 54 71 Sm 0.25722345883492 0.63581402134527 0.71045149534606 150.360 > 55 72 Sm 0.61875017221743 0.75000000000000 0.62500000000000 150.360 > 56 73 Sm 0.00000000000000 0.00000000000000 0.66611371812553 150.360 > 57 74 Sm 0.38124982778257 0.25000000000000 0.62500000000000 150.360 > 58 75 Sm 0.74277654116508 0.36418597865473 0.71045149534606 150.360 > 59 76 Sm 0.00000000000000 0.50000000000000 0.58388628187447 150.360 > 60 77 Sm 0.74277654116508 0.13581402134527 0.53954850465394 150.360 > 61 78 Sm 0.63581402134527 0.75722345883492 0.96045149534606 150.360 > 62 79 Sm 0.36418597865473 0.24277654116508 0.96045149534606 150.360 > 63 80 Sm 0.25722345883492 0.86418597865473 0.53954850465394 150.360 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.8585895 0.0000000 0.0000000 0.0000000 8.8585895 0.0000000 0.0000000 0.0000000 8.8483416 -------------------------- Born effective charges -------------------------- 1 S -2.7499820 -0.2519573 0.1782912 -0.1739842 -2.6027223 0.1662103 0.1506522 0.2517200 -2.6920297 2 S -2.8817465 0.4008355 0.2558054 0.2358135 -2.7658517 0.2176804 0.4102487 0.2792638 -2.1498621 3 S -2.7499820 -0.2519573 -0.1782912 -0.1739842 -2.6027223 -0.1662103 -0.1506522 -0.2517200 -2.6920297 4 S -2.7499820 0.2519573 -0.1782912 0.1739842 -2.6027223 0.1662103 -0.1506522 0.2517200 -2.6920297 5 S -2.7499820 0.2519573 0.1782912 0.1739842 -2.6027223 -0.1662103 0.1506522 -0.2517200 -2.6920297 6 S -2.8817465 -0.4008355 0.2558054 -0.2358135 -2.7658517 -0.2176804 0.4102487 -0.2792638 -2.1498621 7 S -2.8817465 0.4008355 -0.2558054 0.2358135 -2.7658517 -0.2176804 -0.4102487 -0.2792638 -2.1498621 8 S -1.7187293 0.0469670 0.4682403 0.1774149 -3.1636826 0.2881012 0.4126014 0.3873573 -3.0877435 9 S -2.8817465 -0.4008355 -0.2558054 -0.2358135 -2.7658517 0.2176804 -0.4102487 0.2792638 -2.1498621 10 S -3.1636826 -0.1774149 0.2881012 -0.0469670 -1.7187293 -0.4682403 0.3873573 -0.4126014 -3.0877435 11 S -1.7187293 0.0469670 -0.4682403 0.1774149 -3.1636826 -0.2881012 -0.4126014 -0.3873573 -3.0877435 12 S -2.7658517 0.2358135 0.2176804 0.4008355 -2.8817465 0.2558054 0.2792638 0.4102487 -2.1498621 13 S -2.7658517 0.2358135 -0.2176804 0.4008355 -2.8817465 -0.2558054 -0.2792638 -0.4102487 -2.1498621 14 S -3.1636826 -0.1774149 -0.2881012 -0.0469670 -1.7187293 0.4682403 -0.3873573 0.4126014 -3.0877435 15 S -2.6027223 -0.1739842 0.1662103 -0.2519573 -2.7499820 0.1782912 0.2517200 0.1506522 -2.6920297 16 S -2.7658517 -0.2358135 -0.2176804 -0.4008355 -2.8817465 0.2558054 -0.2792638 0.4102487 -2.1498621 17 S -2.6027223 -0.1739842 -0.1662103 -0.2519573 -2.7499820 -0.1782912 -0.2517200 -0.1506522 -2.6920297 18 S -2.6027223 0.1739842 0.1662103 0.2519573 -2.7499820 -0.1782912 0.2517200 -0.1506522 -2.6920297 19 S -2.7658517 -0.2358135 0.2176804 -0.4008355 -2.8817465 -0.2558054 0.2792638 -0.4102487 -2.1498621 20 S -1.7187293 -0.0469670 -0.4682403 -0.1774149 -3.1636826 0.2881012 -0.4126014 0.3873573 -3.0877435 21 S -1.7187293 -0.0469670 0.4682403 -0.1774149 -3.1636826 -0.2881012 0.4126014 -0.3873573 -3.0877435 22 S -2.6027223 0.1739842 -0.1662103 0.2519573 -2.7499820 0.1782912 -0.2517200 0.1506522 -2.6920297 23 S -3.1636826 0.1774149 0.2881012 0.0469670 -1.7187293 0.4682403 0.3873573 0.4126014 -3.0877435 24 S -3.1636826 0.1774149 -0.2881012 0.0469670 -1.7187293 -0.4682403 -0.3873573 -0.4126014 -3.0877435 25 Sm 3.9715479 -0.2578140 0.0000000 0.1071530 3.6932703 0.0000000 -0.0000000 0.0000000 4.2510327 26 Sm 4.2529689 0.0000000 -0.6910404 0.0000000 4.3044541 0.0000000 -0.5285084 0.0000000 4.0101136 27 Sm 3.9715479 0.2578140 0.0000000 -0.1071530 3.6932703 0.0000000 -0.0000000 0.0000000 4.2510327 28 Sm 3.7216329 0.2989710 -0.0325274 0.3129696 4.0499609 0.0585768 -0.0992556 0.0025086 3.7990621 29 Sm 3.7216329 0.2989710 0.0325274 0.3129696 4.0499609 -0.0585768 0.0992556 -0.0025086 3.7990621 30 Sm 4.2529689 0.0000000 0.6910404 0.0000000 4.3044541 0.0000000 0.5285084 0.0000000 4.0101136 31 Sm 4.0499609 -0.3129696 0.0585768 -0.2989710 3.7216329 0.0325274 0.0025086 0.0992556 3.7990621 32 Sm 4.3044541 0.0000000 0.0000000 0.0000000 4.2529689 -0.6910404 -0.0000000 -0.5285084 4.0101136 33 Sm 3.6932703 0.1071530 0.0000000 -0.2578140 3.9715479 0.0000000 -0.0000000 0.0000000 4.2510327 34 Sm 4.3044541 0.0000000 0.0000000 0.0000000 4.2529689 0.6910404 -0.0000000 0.5285084 4.0101136 35 Sm 4.0499609 -0.3129696 -0.0585768 -0.2989710 3.7216329 -0.0325274 -0.0025086 -0.0992556 3.7990621 36 Sm 3.6932703 -0.1071530 0.0000000 0.2578140 3.9715479 0.0000000 -0.0000000 0.0000000 4.2510327 37 Sm 4.0499609 0.3129696 0.0585768 0.2989710 3.7216329 -0.0325274 0.0025086 -0.0992556 3.7990621 38 Sm 3.7216329 -0.2989710 0.0325274 -0.3129696 4.0499609 0.0585768 0.0992556 0.0025086 3.7990621 39 Sm 3.7216329 -0.2989710 -0.0325274 -0.3129696 4.0499609 -0.0585768 -0.0992556 -0.0025086 3.7990621 40 Sm 4.0499609 0.3129696 -0.0585768 0.2989710 3.7216329 0.0325274 -0.0025086 0.0992556 3.7990621 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 2 2 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 303, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/26) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.838 ( -0.000 -0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 2.038 ( -0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 -0.000 0.000) 0.000 2.425 ( -0.000 -0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.591 ( -0.000 -0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.722 ( -0.000 -0.000 0.000) 0.000 2.756 ( 0.000 -0.000 0.000) 0.000 2.756 ( -0.000 -0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 -0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 3.095 ( -0.000 0.000 0.000) 0.000 3.095 ( 0.000 -0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 -0.000 0.000) 0.000 3.376 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 -0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.494 ( 0.000 0.000 0.000) 0.000 3.494 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 -0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 -0.000 0.000) 0.000 3.842 ( 0.000 -0.000 0.000) 0.000 3.912 ( -0.000 -0.000 0.000) 0.000 4.029 ( 0.000 -0.000 0.000) 0.000 4.050 ( 0.000 0.000 0.000) 0.000 4.050 ( -0.000 -0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 -0.000 0.000) 0.000 4.498 ( -0.000 -0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.906 ( 0.000 0.000 0.000) 0.000 4.906 ( -0.000 -0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.315 ( -0.000 -0.000 0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 5.496 ( -0.000 0.000 0.000) 0.000 5.496 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.771 ( 0.000 0.000 0.000) 0.000 5.845 ( 0.000 -0.000 0.000) 0.000 5.845 ( 0.000 0.000 0.000) 0.000 5.974 ( -0.000 -0.000 0.000) 0.000 6.002 ( 0.000 0.000 0.000) 0.000 6.002 ( 0.000 0.000 0.000) 0.000 6.068 ( 0.000 0.000 0.000) 0.000 6.068 ( 0.000 -0.000 0.000) 0.000 6.210 ( -0.000 0.000 0.000) 0.000 6.388 ( 0.000 -0.000 0.000) 0.000 6.388 ( 0.000 -0.000 0.000) 0.000 6.511 ( 0.000 -0.000 0.000) 0.000 6.561 ( -0.000 -0.000 0.000) 0.000 6.561 ( 0.000 0.000 0.000) 0.000 6.580 ( 0.000 0.000 0.000) 0.000 6.613 ( 0.000 0.000 0.000) 0.000 6.702 ( -0.000 -0.000 0.000) 0.000 6.702 ( -0.000 -0.000 0.000) 0.000 6.719 ( 0.000 0.000 0.000) 0.000 6.921 ( 0.000 0.000 0.000) 0.000 6.964 ( 0.000 0.000 0.000) 0.000 7.013 ( 0.000 -0.000 0.000) 0.000 7.013 ( 0.000 -0.000 0.000) 0.000 7.017 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.166 ( -0.000 -0.000 0.000) 0.000 7.270 ( 0.000 0.000 0.000) 0.000 7.396 ( 0.000 -0.000 0.000) 0.000 7.422 ( 0.000 0.000 0.000) 0.000 7.422 ( 0.000 -0.000 0.000) 0.000 7.442 ( 0.000 0.000 0.000) 0.000 7.639 ( 0.000 -0.000 0.000) 0.000 7.639 ( 0.000 0.000 0.000) 0.000 7.869 ( 0.000 0.000 0.000) 0.000 7.922 ( -0.000 -0.000 0.000) 0.000 7.927 ( 0.000 0.000 0.000) 0.000 8.055 ( 0.000 -0.000 0.000) 0.000 8.055 ( 0.000 0.000 0.000) 0.000 8.190 ( -0.000 -0.000 0.000) 0.000 8.271 ( 0.000 -0.000 0.000) 0.000 8.276 ( 0.000 -0.000 0.000) 0.000 8.364 ( 0.000 -0.000 0.000) 0.000 8.579 ( -0.000 0.000 0.000) 0.000 8.773 ( 0.000 0.000 0.000) 0.000 8.800 ( 0.000 0.000 0.000) 0.000 8.800 ( 0.000 0.000 0.000) 0.000 8.826 ( 0.000 0.000 0.000) 0.000 8.833 ( 0.000 -0.000 0.000) 0.000 8.876 ( 0.000 0.000 0.000) 0.000 8.927 ( 0.000 0.000 0.000) 0.000 8.927 ( 0.000 0.000 0.000) 0.000 9.050 ( -0.000 -0.000 0.000) 0.000 9.090 ( -0.000 -0.000 0.000) 0.000 9.126 ( 0.000 0.000 0.000) 0.000 9.126 ( 0.000 -0.000 0.000) 0.000 9.172 ( 0.000 0.000 0.000) 0.000 9.531 ( 0.000 0.000 0.000) 0.000 9.542 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/26) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -0.000 -0.000 -0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 -0.000 -0.000) 0.000 2.109 ( -0.000 0.000 0.000) 0.000 2.126 ( 0.000 -0.000 -0.000) 0.000 2.152 ( 0.000 -0.000 -0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.296 ( -0.000 -0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.643 ( -0.000 -0.000 0.000) 0.000 2.745 ( -0.000 0.000 0.000) 0.000 2.745 ( 0.000 -0.000 -0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 -0.000 -0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.060 ( -0.000 0.000 0.000) 0.000 3.124 ( 0.000 -0.000 -0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 0.000) 0.000 3.270 ( -0.000 -0.000 -0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 3.689 ( -0.000 0.000 0.000) 0.000 3.744 ( 0.000 -0.000 -0.000) 0.000 3.776 ( -0.000 0.000 0.000) 0.000 3.802 ( -0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.075 ( -0.000 0.000 0.000) 0.000 4.219 ( 0.000 -0.000 -0.000) 0.000 4.256 ( -0.000 0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 4.337 ( -0.000 -0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.805 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 5.223 ( 0.000 0.000 0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.496 ( 0.000 0.000 0.000) 0.000 5.500 ( 0.000 0.000 0.000) 0.000 5.554 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.625 ( -0.000 0.000 0.000) 0.000 5.653 ( 0.000 0.000 0.000) 0.000 5.692 ( 0.000 0.000 0.000) 0.000 5.824 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 6.020 ( 0.000 0.000 0.000) 0.000 6.057 ( 0.000 0.000 0.000) 0.000 6.105 ( 0.000 0.000 0.000) 0.000 6.177 ( 0.000 0.000 0.000) 0.000 6.195 ( 0.000 0.000 -0.000) 0.000 6.216 ( -0.000 0.000 0.000) 0.000 6.355 ( 0.000 0.000 0.000) 0.000 6.429 ( 0.000 0.000 0.000) 0.000 6.449 ( 0.000 0.000 0.000) 0.000 6.550 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 -0.000 -0.000) 0.000 6.700 ( 0.000 0.000 0.000) 0.000 6.738 ( 0.000 0.000 0.000) 0.000 6.803 ( 0.000 0.000 0.000) 0.000 6.811 ( 0.000 0.000 0.000) 0.000 6.937 ( -0.000 -0.000 -0.000) 0.000 6.938 ( 0.000 0.000 0.000) 0.000 7.107 ( -0.000 -0.000 -0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.205 ( 0.000 0.000 0.000) 0.000 7.236 ( 0.000 0.000 0.000) 0.000 7.246 ( 0.000 0.000 0.000) 0.000 7.419 ( 0.000 0.000 0.000) 0.000 7.485 ( 0.000 -0.000 -0.000) 0.000 7.522 ( 0.000 0.000 0.000) 0.000 7.647 ( 0.000 0.000 0.000) 0.000 7.728 ( 0.000 0.000 0.000) 0.000 7.746 ( 0.000 0.000 0.000) 0.000 7.811 ( 0.000 0.000 0.000) 0.000 7.936 ( 0.000 0.000 0.000) 0.000 8.048 ( 0.000 0.000 0.000) 0.000 8.070 ( 0.000 0.000 0.000) 0.000 8.160 ( 0.000 0.000 0.000) 0.000 8.162 ( -0.000 -0.000 -0.000) 0.000 8.179 ( 0.000 0.000 0.000) 0.000 8.262 ( 0.000 0.000 0.000) 0.000 8.278 ( -0.000 0.000 0.000) 0.000 8.335 ( 0.000 0.000 0.000) 0.000 8.492 ( 0.000 0.000 0.000) 0.000 8.531 ( 0.000 -0.000 -0.000) 0.000 8.589 ( 0.000 0.000 0.000) 0.000 8.613 ( 0.000 0.000 0.000) 0.000 8.667 ( -0.000 0.000 0.000) 0.000 8.747 ( 0.000 0.000 0.000) 0.000 8.841 ( 0.000 0.000 0.000) 0.000 8.884 ( 0.000 0.000 0.000) 0.000 8.890 ( -0.000 -0.000 -0.000) 0.000 8.969 ( 0.000 0.000 0.000) 0.000 9.060 ( 0.000 0.000 0.000) 0.000 9.182 ( 0.000 0.000 0.000) 0.000 9.231 ( 0.000 0.000 0.000) 0.000 9.257 ( 0.000 0.000 0.000) 0.000 9.358 ( 0.000 0.000 0.000) 0.000 9.378 ( -0.000 -0.000 -0.000) 0.000 9.414 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 3 (3/26) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 17.481 17.481 0.000) 24.721 0.738 ( 17.670 17.670 0.000) 24.990 1.193 ( 27.602 27.602 0.000) 39.035 1.744 ( -1.320 -1.320 0.000) 1.867 1.858 ( 0.284 0.284 0.000) 0.402 1.906 ( 2.472 2.472 0.000) 3.496 1.975 ( 4.368 4.368 0.000) 6.178 2.153 ( -3.211 -3.211 0.000) 4.541 2.153 ( -1.016 -1.016 0.000) 1.437 2.217 ( -1.795 -1.795 0.000) 2.539 2.243 ( -2.283 -2.283 -0.000) 3.229 2.321 ( -3.875 -3.875 0.000) 5.481 2.339 ( 7.492 7.492 -0.000) 10.595 2.430 ( -3.027 -3.027 0.000) 4.281 2.508 ( -1.866 -1.866 0.000) 2.638 2.547 ( -2.122 -2.122 0.000) 3.001 2.575 ( -0.065 -0.065 -0.000) 0.093 2.635 ( -2.752 -2.752 0.000) 3.892 2.648 ( 2.113 2.113 0.000) 2.988 2.677 ( -0.599 -0.599 0.000) 0.848 2.785 ( 1.374 1.374 -0.000) 1.943 2.837 ( 1.268 1.268 0.000) 1.793 2.841 ( 2.849 2.849 0.000) 4.029 2.936 ( 3.669 3.669 0.000) 5.188 3.046 ( 6.556 6.556 0.000) 9.271 3.079 ( 0.726 0.726 0.000) 1.026 3.110 ( -0.007 -0.007 0.000) 0.010 3.197 ( 3.120 3.120 0.000) 4.413 3.211 ( 2.945 2.945 -0.000) 4.164 3.257 ( -4.361 -4.361 0.000) 6.167 3.357 ( 3.751 3.751 0.000) 5.305 3.440 ( -0.734 -0.734 0.000) 1.039 3.473 ( 1.896 1.896 0.000) 2.682 3.509 ( 1.437 1.437 0.000) 2.032 3.553 ( -0.138 -0.138 -0.000) 0.196 3.638 ( -2.152 -2.152 0.000) 3.043 3.670 ( 0.210 0.210 0.000) 0.297 3.744 ( -0.292 -0.292 0.000) 0.413 3.789 ( -2.264 -2.264 0.000) 3.202 3.923 ( 2.133 2.133 0.000) 3.016 3.933 ( 0.359 0.359 0.000) 0.508 3.992 ( -0.870 -0.870 0.000) 1.230 4.000 ( -2.794 -2.794 0.000) 3.951 4.098 ( 1.105 1.105 -0.000) 1.563 4.143 ( -0.193 -0.193 0.000) 0.273 4.181 ( -0.605 -0.605 0.000) 0.855 4.239 ( -1.159 -1.159 -0.000) 1.638 4.456 ( -1.673 -1.673 0.000) 2.366 4.746 ( 0.293 0.293 0.000) 0.415 4.788 ( -0.515 -0.515 0.000) 0.728 4.879 ( -0.586 -0.586 0.000) 0.828 4.916 ( -0.249 -0.249 0.000) 0.352 5.186 ( -0.463 -0.463 0.000) 0.654 5.266 ( -2.474 -2.474 0.000) 3.499 5.432 ( -1.749 -1.749 0.000) 2.473 5.438 ( -3.570 -3.570 0.000) 5.049 5.542 ( 0.328 0.328 0.000) 0.464 5.577 ( 0.744 0.744 0.000) 1.052 5.603 ( -1.368 -1.368 0.000) 1.935 5.716 ( -0.446 -0.446 0.000) 0.631 5.762 ( -2.038 -2.038 0.000) 2.882 5.802 ( 0.280 0.280 0.000) 0.396 5.908 ( -5.108 -5.108 0.000) 7.224 5.910 ( -3.632 -3.632 0.000) 5.137 5.937 ( -1.114 -1.114 0.000) 1.575 5.954 ( -1.562 -1.562 0.000) 2.209 5.979 ( -1.213 -1.213 0.000) 1.715 6.118 ( 1.347 1.347 0.000) 1.905 6.228 ( -1.229 -1.229 -0.000) 1.739 6.335 ( -6.428 -6.428 0.000) 9.090 6.371 ( -1.968 -1.968 0.000) 2.784 6.392 ( -4.324 -4.324 0.000) 6.115 6.454 ( -6.226 -6.226 0.000) 8.805 6.512 ( -4.878 -4.878 0.000) 6.899 6.571 ( -2.174 -2.174 0.000) 3.075 6.574 ( -3.518 -3.518 0.000) 4.975 6.732 ( 4.220 4.220 -0.000) 5.968 6.756 ( -1.493 -1.493 0.000) 2.111 6.812 ( -2.513 -2.513 0.000) 3.554 6.900 ( -1.439 -1.439 0.000) 2.035 6.926 ( -1.566 -1.566 0.000) 2.215 6.961 ( 0.300 0.300 0.000) 0.424 7.084 ( 1.999 1.999 -0.000) 2.827 7.112 ( 0.521 0.521 0.000) 0.736 7.143 ( 1.516 1.516 0.000) 2.144 7.151 ( 2.606 2.606 -0.000) 3.686 7.320 ( 3.899 3.899 0.000) 5.514 7.378 ( 4.439 4.439 0.000) 6.277 7.416 ( 0.953 0.953 -0.000) 1.347 7.527 ( 2.730 2.730 0.000) 3.861 7.556 ( 3.993 3.993 0.000) 5.647 7.581 ( 8.661 8.661 -0.000) 12.248 7.708 ( 3.990 3.990 0.000) 5.642 7.721 ( 4.692 4.692 -0.000) 6.635 7.885 ( 0.407 0.407 0.000) 0.576 7.951 ( 2.048 2.048 0.000) 2.897 7.986 ( 4.916 4.916 0.000) 6.952 8.042 ( 2.731 2.731 -0.000) 3.863 8.064 ( 0.545 0.545 0.000) 0.771 8.233 ( 0.419 0.419 0.000) 0.592 8.263 ( -0.134 -0.134 0.000) 0.189 8.347 ( 3.333 3.333 0.000) 4.714 8.378 ( -1.161 -1.161 0.000) 1.642 8.456 ( 1.144 1.144 0.000) 1.618 8.564 ( -1.032 -1.032 0.000) 1.459 8.674 ( -3.693 -3.693 0.000) 5.222 8.683 ( -3.622 -3.622 0.000) 5.122 8.752 ( -2.033 -2.033 0.000) 2.875 8.779 ( -3.242 -3.242 0.000) 4.584 8.836 ( -1.361 -1.361 -0.000) 1.925 8.927 ( 0.651 0.651 0.000) 0.920 8.958 ( -2.961 -2.961 0.000) 4.188 8.991 ( 0.655 0.655 0.000) 0.927 9.042 ( -1.841 -1.841 0.000) 2.604 9.111 ( 0.666 0.666 -0.000) 0.942 9.156 ( 1.706 1.706 0.000) 2.413 9.223 ( 1.607 1.607 -0.000) 2.273 9.293 ( -1.166 -1.166 0.000) 1.649 9.482 ( -2.562 -2.562 -0.000) 3.623 9.500 ( -1.499 -1.499 0.000) 2.120 ======================= Grid point 4 (4/26) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -14.068 12.973 -8.561) 20.964 1.223 ( -16.741 8.938 -9.001) 21.004 1.599 ( -0.311 4.916 6.526) 8.177 1.724 ( -5.055 6.302 9.031) 12.117 1.836 ( 1.175 2.682 2.193) 3.658 1.918 ( 4.754 2.690 2.835) 6.155 2.022 ( -6.444 0.705 -0.536) 6.505 2.084 ( -5.724 2.434 -5.024) 7.996 2.140 ( 2.695 -0.680 -2.683) 3.863 2.170 ( -1.423 -0.238 -3.387) 3.682 2.263 ( 4.055 -0.293 -2.267) 4.655 2.338 ( 3.534 1.540 -3.205) 5.013 2.392 ( -0.703 -0.037 -2.891) 2.976 2.458 ( -0.740 -3.907 1.647) 4.304 2.504 ( -1.531 1.352 -0.798) 2.193 2.543 ( -1.712 1.685 -0.166) 2.408 2.577 ( -0.144 1.599 -2.234) 2.751 2.634 ( -3.813 -2.633 -2.634) 5.330 2.665 ( -2.831 -2.535 2.174) 4.378 2.740 ( -1.665 -0.866 -4.151) 4.555 2.835 ( -1.442 0.388 0.434) 1.555 2.853 ( -0.937 -1.387 -1.434) 2.205 2.932 ( -1.860 -1.349 2.227) 3.200 2.969 ( -2.364 0.565 2.823) 3.725 3.055 ( -2.455 3.911 3.401) 5.735 3.086 ( 0.359 2.225 1.757) 2.857 3.150 ( -2.685 1.603 0.031) 3.128 3.170 ( -1.099 1.817 2.390) 3.197 3.216 ( -2.476 3.697 3.703) 5.788 3.260 ( 0.505 2.147 6.588) 6.947 3.295 ( -2.571 2.140 -0.068) 3.346 3.399 ( 0.073 0.104 3.309) 3.311 3.442 ( 2.405 2.235 -0.699) 3.356 3.479 ( 0.692 0.635 3.372) 3.500 3.515 ( 0.172 0.243 1.209) 1.245 3.616 ( -2.302 0.958 -0.700) 2.590 3.680 ( 1.768 0.452 0.759) 1.977 3.776 ( -0.116 1.204 0.988) 1.562 3.814 ( 3.619 0.211 -1.443) 3.902 3.851 ( -1.763 0.352 -2.015) 2.701 3.934 ( 1.901 -0.095 0.564) 1.985 3.980 ( 1.859 0.421 -2.556) 3.188 4.048 ( 0.350 1.091 -3.747) 3.918 4.138 ( 2.631 0.394 -1.701) 3.158 4.166 ( -0.506 -2.716 0.636) 2.835 4.201 ( -0.103 -2.189 -1.657) 2.748 4.244 ( -1.962 -2.520 -3.139) 4.478 4.386 ( 2.601 -0.702 2.578) 3.729 4.740 ( 0.292 -0.043 0.063) 0.302 4.765 ( 0.452 -0.405 0.610) 0.860 4.866 ( 1.279 2.505 0.621) 2.881 4.907 ( 0.155 1.090 -0.822) 1.374 5.185 ( -0.411 -2.014 -0.386) 2.092 5.240 ( -0.401 -6.317 1.065) 6.418 5.331 ( 4.675 -2.586 0.877) 5.414 5.420 ( 0.867 -6.432 -0.552) 6.514 5.532 ( 0.651 -0.176 0.534) 0.860 5.564 ( -0.177 -0.417 2.282) 2.327 5.592 ( 0.828 0.752 -1.505) 1.875 5.682 ( 0.600 0.937 0.494) 1.218 5.712 ( 5.947 -0.410 -1.138) 6.069 5.751 ( 3.025 1.154 -0.311) 3.253 5.831 ( 1.904 -1.197 0.617) 2.333 5.861 ( 2.452 -2.660 -2.540) 4.421 5.913 ( -0.560 -0.254 -1.294) 1.433 5.965 ( -0.737 -4.246 -0.684) 4.363 5.996 ( -1.928 -3.429 0.728) 4.000 6.114 ( -0.648 -0.633 3.249) 3.373 6.132 ( 4.336 -1.978 0.861) 4.843 6.216 ( 5.428 -5.366 0.939) 7.690 6.267 ( 3.905 -5.305 -0.606) 6.615 6.299 ( 5.030 -3.730 0.896) 6.326 6.382 ( 0.446 -1.882 -0.099) 1.937 6.443 ( 0.600 -5.492 -0.010) 5.525 6.510 ( 3.885 -3.100 -0.107) 4.972 6.604 ( -0.347 -4.545 -1.308) 4.742 6.709 ( 2.795 -1.456 1.428) 3.460 6.747 ( 1.284 -2.231 -1.329) 2.897 6.778 ( -0.453 3.097 -0.308) 3.145 6.888 ( 0.654 -1.451 0.169) 1.601 6.936 ( -1.518 2.760 0.562) 3.200 7.003 ( -1.132 1.493 -2.116) 2.827 7.063 ( -1.212 0.907 3.792) 4.083 7.132 ( -0.537 1.818 -1.421) 2.369 7.149 ( -1.655 0.239 0.707) 1.816 7.200 ( -2.577 1.280 0.292) 2.892 7.352 ( 1.073 5.599 1.580) 5.916 7.431 ( -2.474 2.796 -2.924) 4.743 7.530 ( -3.494 5.562 0.192) 6.571 7.592 ( -1.386 1.376 -2.559) 3.219 7.621 ( -4.255 3.381 1.092) 5.543 7.715 ( -5.289 7.219 -0.067) 8.950 7.802 ( -3.422 4.387 2.826) 6.240 7.821 ( -3.216 2.136 -0.287) 3.871 7.931 ( -2.408 3.532 0.515) 4.305 7.972 ( -5.583 3.601 -1.349) 6.779 8.065 ( -2.957 2.159 0.728) 3.733 8.130 ( -1.625 0.610 -1.315) 2.178 8.139 ( -3.279 2.031 -1.511) 4.142 8.197 ( -0.775 -0.141 1.842) 2.003 8.256 ( 2.636 0.823 -1.159) 2.995 8.318 ( 3.297 2.235 -1.226) 4.168 8.432 ( 0.001 -0.874 1.232) 1.511 8.482 ( 1.407 -0.898 -1.688) 2.374 8.557 ( -0.049 -0.771 -0.485) 0.912 8.582 ( 2.076 -2.521 0.403) 3.290 8.629 ( 5.684 -2.188 -1.020) 6.176 8.681 ( 3.391 -3.278 -1.098) 4.843 8.740 ( 1.568 -2.107 0.065) 2.627 8.803 ( -0.811 -0.174 0.694) 1.082 8.875 ( 1.457 0.349 0.378) 1.545 8.923 ( 0.864 -2.262 0.427) 2.459 8.971 ( 3.482 -1.206 0.112) 3.686 9.030 ( 0.631 -3.875 0.419) 3.948 9.145 ( -2.690 -0.314 -0.321) 2.728 9.201 ( -0.511 -0.628 2.039) 2.194 9.235 ( -2.937 1.412 -1.425) 3.556 9.301 ( -3.376 1.012 0.591) 3.574 9.423 ( 3.622 -1.563 -0.141) 3.947 9.452 ( 3.253 -1.785 0.159) 3.714 ======================= Grid point 5 (5/26) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 15.207 15.207 0.000) 21.505 1.384 ( 14.357 14.357 0.000) 20.304 1.760 ( 1.905 1.905 -0.000) 2.694 1.832 ( 1.280 1.280 -0.000) 1.811 1.946 ( 2.258 2.258 -0.000) 3.193 2.024 ( -1.248 -1.248 0.000) 1.765 2.042 ( -0.065 -0.065 0.000) 0.092 2.106 ( -2.414 -2.414 0.000) 3.414 2.135 ( 1.352 1.352 0.000) 1.912 2.139 ( -1.026 -1.026 0.000) 1.451 2.270 ( 3.745 3.745 0.000) 5.297 2.301 ( 0.897 0.897 0.000) 1.268 2.359 ( 7.892 7.892 0.000) 11.161 2.361 ( -6.622 -6.622 0.000) 9.364 2.472 ( -3.679 -3.679 0.000) 5.203 2.524 ( 2.486 2.486 0.000) 3.516 2.583 ( -1.232 -1.232 0.000) 1.742 2.583 ( -2.694 -2.694 0.000) 3.810 2.655 ( 5.643 5.643 0.000) 7.980 2.740 ( 6.237 6.237 -0.000) 8.820 2.852 ( 0.964 0.964 -0.000) 1.364 2.893 ( 0.089 0.089 0.000) 0.126 2.916 ( 2.119 2.119 0.000) 2.997 3.051 ( -2.444 -2.444 0.000) 3.456 3.061 ( 0.236 0.236 0.000) 0.334 3.116 ( -0.582 -0.582 0.000) 0.823 3.152 ( -0.878 -0.878 0.000) 1.241 3.215 ( 2.421 2.421 0.000) 3.424 3.321 ( 4.297 4.297 0.000) 6.076 3.343 ( -0.976 -0.976 0.000) 1.381 3.375 ( -1.377 -1.377 0.000) 1.947 3.397 ( -0.055 -0.055 0.000) 0.078 3.443 ( 0.581 0.581 0.000) 0.822 3.590 ( -3.485 -3.485 0.000) 4.929 3.618 ( 5.178 5.178 0.000) 7.323 3.688 ( 1.762 1.762 0.000) 2.491 3.728 ( 5.184 5.184 0.000) 7.331 3.772 ( 1.768 1.768 0.000) 2.500 3.810 ( 3.143 3.143 0.000) 4.445 3.833 ( -3.765 -3.765 0.000) 5.324 3.945 ( 1.678 1.678 0.000) 2.373 3.978 ( 0.012 0.012 0.000) 0.018 3.994 ( -0.385 -0.385 0.000) 0.545 4.059 ( -3.300 -3.300 0.000) 4.667 4.123 ( -0.766 -0.766 0.000) 1.083 4.151 ( -0.269 -0.269 0.000) 0.381 4.160 ( -2.526 -2.526 0.000) 3.572 4.390 ( -1.995 -1.995 -0.000) 2.822 4.736 ( -0.236 -0.236 0.000) 0.334 4.766 ( -0.515 -0.515 0.000) 0.729 4.912 ( 1.938 1.938 -0.000) 2.740 4.927 ( 0.917 0.917 0.000) 1.297 5.144 ( -2.928 -2.928 -0.000) 4.141 5.145 ( -1.450 -1.450 0.000) 2.050 5.249 ( -5.100 -5.100 -0.000) 7.213 5.302 ( -4.823 -4.823 0.000) 6.821 5.503 ( -2.034 -2.034 -0.000) 2.877 5.581 ( -1.560 -1.560 0.000) 2.207 5.593 ( 1.213 1.213 0.000) 1.715 5.628 ( -3.855 -3.855 0.000) 5.452 5.721 ( 1.000 1.000 -0.000) 1.414 5.739 ( -2.188 -2.188 0.000) 3.094 5.768 ( -0.110 -0.110 0.000) 0.155 5.799 ( -2.220 -2.220 0.000) 3.139 5.902 ( -0.482 -0.482 0.000) 0.682 5.916 ( -1.246 -1.246 0.000) 1.762 5.981 ( 1.089 1.089 0.000) 1.540 6.089 ( -5.296 -5.296 0.000) 7.489 6.104 ( -3.971 -3.971 -0.000) 5.616 6.128 ( -1.491 -1.491 0.000) 2.109 6.164 ( -4.613 -4.613 -0.000) 6.524 6.212 ( -4.494 -4.494 0.000) 6.355 6.365 ( -0.916 -0.916 0.000) 1.295 6.405 ( 0.882 0.882 0.000) 1.248 6.448 ( -1.447 -1.447 -0.000) 2.046 6.561 ( 0.533 0.533 0.000) 0.754 6.671 ( -2.217 -2.217 0.000) 3.135 6.702 ( -1.192 -1.192 0.000) 1.686 6.792 ( -3.008 -3.008 0.000) 4.255 6.849 ( -1.410 -1.410 0.000) 1.994 6.993 ( 4.481 4.481 0.000) 6.337 7.013 ( 1.520 1.520 -0.000) 2.150 7.123 ( 0.739 0.739 0.000) 1.045 7.157 ( 0.836 0.836 -0.000) 1.182 7.181 ( 0.434 0.434 -0.000) 0.614 7.193 ( 1.053 1.053 0.000) 1.489 7.421 ( -1.100 -1.100 0.000) 1.556 7.447 ( 1.119 1.119 0.000) 1.582 7.593 ( 4.966 4.966 0.000) 7.023 7.672 ( 5.758 5.758 0.000) 8.144 7.679 ( 2.239 2.239 0.000) 3.166 7.894 ( 3.308 3.308 0.000) 4.678 7.908 ( 6.080 6.080 0.000) 8.599 7.946 ( 4.406 4.406 0.000) 6.231 7.958 ( 6.061 6.061 0.000) 8.571 8.077 ( -0.711 -0.711 0.000) 1.006 8.099 ( 3.035 3.035 0.000) 4.292 8.119 ( 1.583 1.583 0.000) 2.238 8.182 ( 4.067 4.067 0.000) 5.751 8.210 ( -0.089 -0.089 0.000) 0.126 8.281 ( 0.469 0.469 0.000) 0.663 8.331 ( 0.411 0.411 0.000) 0.581 8.372 ( -2.969 -2.969 -0.000) 4.199 8.468 ( -1.361 -1.361 0.000) 1.925 8.517 ( -1.188 -1.188 0.000) 1.680 8.543 ( -3.182 -3.182 0.000) 4.500 8.558 ( -2.376 -2.376 0.000) 3.360 8.627 ( -4.272 -4.272 0.000) 6.042 8.671 ( -0.676 -0.676 0.000) 0.955 8.823 ( 0.899 0.899 0.000) 1.271 8.829 ( -2.057 -2.057 0.000) 2.909 8.889 ( -2.610 -2.610 0.000) 3.691 8.953 ( -2.494 -2.494 0.000) 3.527 8.958 ( -1.756 -1.756 -0.000) 2.484 9.155 ( 0.759 0.759 -0.000) 1.074 9.202 ( -1.302 -1.302 0.000) 1.842 9.253 ( 2.896 2.896 -0.000) 4.095 9.326 ( 1.380 1.380 -0.000) 1.951 9.387 ( -1.668 -1.668 -0.000) 2.359 9.426 ( -1.930 -1.930 0.000) 2.729 ======================= Grid point 7 (6/26) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -3.122 -3.122 -0.000) 4.416 1.801 ( 3.122 3.122 0.000) 4.416 1.835 ( -1.104 -1.104 0.000) 1.562 1.835 ( 1.104 1.104 -0.000) 1.562 1.978 ( -2.669 -2.669 0.000) 3.774 1.978 ( 2.669 2.669 0.000) 3.774 2.008 ( -3.582 -3.582 0.000) 5.065 2.008 ( 3.582 3.582 0.000) 5.065 2.072 ( -0.502 -0.502 0.000) 0.709 2.072 ( 0.502 0.502 0.000) 0.709 2.211 ( -3.244 -3.244 0.000) 4.587 2.211 ( 3.244 3.244 0.000) 4.587 2.343 ( -1.744 -1.744 0.000) 2.467 2.343 ( 1.744 1.744 0.000) 2.467 2.550 ( -0.475 -0.475 0.000) 0.671 2.550 ( 0.475 0.475 0.000) 0.671 2.684 ( -5.711 -5.711 0.000) 8.077 2.684 ( 5.711 5.711 0.000) 8.077 2.788 ( -6.490 -6.490 0.000) 9.178 2.788 ( 6.490 6.490 0.000) 9.178 2.876 ( -0.466 -0.466 0.000) 0.659 2.876 ( 0.466 0.466 -0.000) 0.659 3.028 ( -1.478 -1.478 -0.000) 2.090 3.028 ( 1.478 1.478 0.000) 2.090 3.059 ( -0.187 -0.187 0.000) 0.265 3.059 ( 0.187 0.187 0.000) 0.265 3.163 ( -2.667 -2.667 0.000) 3.771 3.163 ( 2.667 2.667 -0.000) 3.771 3.309 ( -2.045 -2.045 0.000) 2.892 3.309 ( 2.045 2.045 0.000) 2.892 3.427 ( -1.796 -1.796 0.000) 2.540 3.427 ( 1.796 1.796 -0.000) 2.540 3.570 ( -1.405 -1.405 0.000) 1.986 3.570 ( 1.405 1.405 0.000) 1.986 3.673 ( -4.579 -4.579 0.000) 6.475 3.673 ( 4.579 4.579 0.000) 6.475 3.809 ( -3.296 -3.296 0.000) 4.661 3.809 ( 3.296 3.296 -0.000) 4.661 3.835 ( -0.587 -0.587 0.000) 0.831 3.835 ( 0.587 0.587 0.000) 0.831 3.934 ( -1.485 -1.485 0.000) 2.101 3.934 ( 1.485 1.485 0.000) 2.101 4.020 ( -2.757 -2.757 0.000) 3.899 4.020 ( 2.757 2.757 -0.000) 3.899 4.118 ( -0.716 -0.716 0.000) 1.012 4.118 ( 0.716 0.716 0.000) 1.012 4.236 ( -5.727 -5.727 0.000) 8.099 4.236 ( 5.727 5.727 0.000) 8.099 4.747 ( -0.506 -0.506 0.000) 0.715 4.747 ( 0.506 0.506 0.000) 0.715 4.973 ( -0.231 -0.231 0.000) 0.327 4.973 ( 0.231 0.231 0.000) 0.327 5.106 ( -0.822 -0.822 0.000) 1.162 5.106 ( 0.822 0.822 0.000) 1.162 5.118 ( -2.688 -2.688 0.000) 3.801 5.118 ( 2.688 2.688 0.000) 3.801 5.473 ( -1.023 -1.023 0.000) 1.447 5.473 ( 1.023 1.023 0.000) 1.447 5.624 ( -0.979 -0.979 0.000) 1.384 5.624 ( 0.979 0.979 0.000) 1.384 5.682 ( -1.776 -1.776 0.000) 2.511 5.682 ( 1.776 1.776 0.000) 2.511 5.814 ( -0.074 -0.074 0.000) 0.104 5.814 ( 0.074 0.074 0.000) 0.104 5.900 ( -2.547 -2.547 0.000) 3.602 5.900 ( 2.547 2.547 0.000) 3.602 5.940 ( -1.961 -1.961 0.000) 2.773 5.940 ( 1.961 1.961 0.000) 2.773 6.067 ( -1.389 -1.389 -0.000) 1.964 6.067 ( 1.389 1.389 0.000) 1.964 6.082 ( -1.046 -1.046 0.000) 1.479 6.082 ( 1.046 1.046 0.000) 1.479 6.384 ( -0.926 -0.926 0.000) 1.310 6.384 ( 0.926 0.926 0.000) 1.310 6.527 ( -2.524 -2.524 0.000) 3.569 6.527 ( 2.524 2.524 0.000) 3.569 6.632 ( -1.338 -1.338 0.000) 1.892 6.632 ( 1.338 1.338 0.000) 1.892 6.778 ( -2.050 -2.050 0.000) 2.899 6.778 ( 2.050 2.050 0.000) 2.899 7.054 ( -0.537 -0.537 0.000) 0.760 7.054 ( 0.537 0.537 0.000) 0.760 7.157 ( -0.290 -0.290 0.000) 0.410 7.157 ( 0.290 0.290 0.000) 0.410 7.245 ( -0.781 -0.781 0.000) 1.104 7.245 ( 0.781 0.781 0.000) 1.104 7.392 ( -2.108 -2.108 0.000) 2.981 7.392 ( 2.108 2.108 -0.000) 2.981 7.712 ( -0.903 -0.903 0.000) 1.277 7.712 ( 0.903 0.903 0.000) 1.277 7.939 ( -5.791 -5.791 0.000) 8.190 7.939 ( 5.791 5.791 0.000) 8.190 7.991 ( -1.568 -1.568 0.000) 2.217 7.991 ( 1.568 1.568 0.000) 2.217 8.083 ( -0.204 -0.204 0.000) 0.288 8.083 ( 0.204 0.204 -0.000) 0.288 8.154 ( -4.431 -4.431 0.000) 6.266 8.154 ( 4.431 4.431 0.000) 6.266 8.265 ( -1.122 -1.122 -0.000) 1.586 8.265 ( 1.122 1.122 -0.000) 1.586 8.344 ( -1.249 -1.249 0.000) 1.766 8.344 ( 1.249 1.249 0.000) 1.766 8.352 ( -3.780 -3.780 0.000) 5.345 8.352 ( 3.780 3.780 0.000) 5.345 8.467 ( -0.989 -0.989 0.000) 1.398 8.467 ( 0.989 0.989 -0.000) 1.398 8.486 ( -0.194 -0.194 0.000) 0.274 8.486 ( 0.194 0.194 0.000) 0.274 8.752 ( -3.365 -3.365 0.000) 4.758 8.752 ( 3.365 3.365 0.000) 4.758 8.816 ( -1.494 -1.494 0.000) 2.113 8.816 ( 1.494 1.494 0.000) 2.113 8.909 ( -0.757 -0.757 0.000) 1.071 8.909 ( 0.757 0.757 0.000) 1.071 9.171 ( -0.354 -0.354 0.000) 0.500 9.171 ( 0.354 0.354 0.000) 0.500 9.337 ( -0.869 -0.869 0.000) 1.230 9.337 ( 0.869 0.869 -0.000) 1.230 9.370 ( -0.768 -0.768 -0.000) 1.087 9.370 ( 0.768 0.768 0.000) 1.087 ======================= Grid point 15 (7/26) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -22.501 -0.000 0.000) 22.501 0.514 ( -25.069 -0.000 0.000) 25.069 0.897 ( -43.284 -0.000 0.000) 43.284 1.765 ( 4.405 0.000 -0.000) 4.405 1.847 ( 2.108 0.000 -0.000) 2.108 1.897 ( -1.253 -0.000 0.000) 1.253 1.899 ( -4.287 -0.000 0.000) 4.287 2.164 ( 0.504 0.000 -0.000) 0.504 2.199 ( -10.289 -0.000 0.000) 10.289 2.207 ( 3.379 0.000 -0.000) 3.379 2.265 ( 4.236 0.000 -0.000) 4.236 2.291 ( 0.461 0.000 -0.000) 0.461 2.359 ( 6.215 0.000 -0.000) 6.215 2.461 ( 5.748 0.000 -0.000) 5.748 2.555 ( 2.079 0.000 -0.000) 2.079 2.564 ( 5.053 0.000 -0.000) 5.053 2.569 ( -1.195 -0.000 0.000) 1.195 2.574 ( 5.642 0.000 -0.000) 5.642 2.634 ( -5.313 -0.000 0.000) 5.313 2.734 ( -3.345 -0.000 0.000) 3.345 2.787 ( -1.243 -0.000 0.000) 1.243 2.827 ( -6.314 -0.000 0.000) 6.314 2.861 ( -7.744 -0.000 0.000) 7.744 2.891 ( -1.817 -0.000 0.000) 1.817 2.930 ( -8.322 -0.000 0.000) 8.322 3.065 ( 2.570 0.000 -0.000) 2.570 3.121 ( 0.582 0.000 -0.000) 0.582 3.129 ( 0.381 0.000 -0.000) 0.381 3.208 ( -6.416 -0.000 0.000) 6.416 3.278 ( -1.655 -0.000 0.000) 1.655 3.346 ( 2.432 0.000 -0.000) 2.432 3.412 ( 6.143 0.000 -0.000) 6.143 3.436 ( -5.200 -0.000 0.000) 5.200 3.524 ( -3.711 -0.000 0.000) 3.711 3.550 ( -1.780 -0.000 0.000) 1.780 3.666 ( 3.226 0.000 -0.000) 3.226 3.694 ( 4.527 0.000 -0.000) 4.527 3.737 ( 1.798 0.000 -0.000) 1.798 3.824 ( -0.212 -0.000 0.000) 0.212 3.868 ( -0.971 -0.000 0.000) 0.971 3.933 ( -1.464 -0.000 0.000) 1.464 3.995 ( 3.724 0.000 -0.000) 3.724 4.013 ( 3.137 0.000 -0.000) 3.137 4.098 ( -1.872 -0.000 0.000) 1.872 4.155 ( -2.034 -0.000 0.000) 2.034 4.201 ( -1.258 -0.000 0.000) 1.258 4.237 ( 2.088 0.000 -0.000) 2.088 4.472 ( 2.371 0.000 -0.000) 2.371 4.733 ( -0.110 -0.000 0.000) 0.110 4.803 ( -0.197 -0.000 0.000) 0.197 4.888 ( 1.831 0.000 -0.000) 1.831 4.904 ( 1.913 0.000 -0.000) 1.913 5.192 ( -0.354 -0.000 0.000) 0.354 5.339 ( -1.986 -0.000 0.000) 1.986 5.452 ( 0.955 0.000 -0.000) 0.955 5.467 ( 2.963 0.000 -0.000) 2.963 5.533 ( 1.563 0.000 -0.000) 1.563 5.565 ( -1.184 -0.000 0.000) 1.184 5.615 ( 1.237 0.000 -0.000) 1.237 5.716 ( 1.281 0.000 -0.000) 1.281 5.794 ( -2.179 -0.000 0.000) 2.179 5.805 ( 2.474 0.000 -0.000) 2.474 5.893 ( 8.864 0.000 -0.000) 8.864 5.922 ( 1.761 0.000 -0.000) 1.761 5.941 ( 5.619 0.000 -0.000) 5.619 6.012 ( -0.927 -0.000 0.000) 0.927 6.071 ( -2.481 -0.000 0.000) 2.481 6.114 ( -0.036 -0.000 0.000) 0.036 6.232 ( -0.195 -0.000 0.000) 0.195 6.370 ( 2.848 0.000 -0.000) 2.848 6.385 ( 6.794 0.000 -0.000) 6.794 6.501 ( 12.485 0.000 -0.000) 12.485 6.511 ( 3.788 0.000 -0.000) 3.788 6.531 ( 2.914 0.000 -0.000) 2.914 6.599 ( 0.750 0.000 -0.000) 0.750 6.656 ( -2.024 -0.000 0.000) 2.024 6.704 ( -0.885 -0.000 0.000) 0.885 6.758 ( -0.082 -0.000 0.000) 0.082 6.868 ( 3.282 0.000 -0.000) 3.282 6.896 ( 4.478 0.000 -0.000) 4.478 6.941 ( 4.066 0.000 -0.000) 4.066 6.967 ( 1.212 0.000 -0.000) 1.212 7.060 ( -3.245 -0.000 0.000) 3.245 7.069 ( -2.407 -0.000 0.000) 2.407 7.100 ( 0.233 0.000 -0.000) 0.233 7.182 ( -6.442 -0.000 0.000) 6.442 7.241 ( -1.690 -0.000 0.000) 1.690 7.344 ( -6.295 -0.000 0.000) 6.295 7.363 ( 1.349 0.000 -0.000) 1.349 7.488 ( -10.104 -0.000 0.000) 10.104 7.499 ( -3.027 -0.000 0.000) 3.027 7.531 ( -5.988 -0.000 0.000) 5.988 7.666 ( -5.081 -0.000 0.000) 5.081 7.688 ( -6.474 -0.000 0.000) 6.474 7.857 ( 4.303 0.000 -0.000) 4.303 7.904 ( -0.587 -0.000 0.000) 0.587 7.941 ( -2.572 -0.000 0.000) 2.572 7.979 ( -3.360 -0.000 0.000) 3.360 8.088 ( -2.380 -0.000 0.000) 2.380 8.212 ( -0.627 -0.000 0.000) 0.627 8.278 ( -0.345 -0.000 0.000) 0.345 8.290 ( -1.162 -0.000 0.000) 1.162 8.399 ( -3.638 -0.000 0.000) 3.638 8.450 ( 0.141 0.000 -0.000) 0.141 8.575 ( 0.305 0.000 -0.000) 0.305 8.679 ( 7.395 0.000 -0.000) 7.395 8.747 ( 1.771 0.000 -0.000) 1.771 8.792 ( 3.587 0.000 -0.000) 3.587 8.839 ( 3.029 0.000 -0.000) 3.029 8.844 ( 1.829 0.000 -0.000) 1.829 8.880 ( 0.300 0.000 -0.000) 0.300 8.963 ( 4.513 0.000 -0.000) 4.513 8.986 ( -4.402 -0.000 0.000) 4.402 9.094 ( -0.050 -0.000 0.000) 0.050 9.101 ( 0.084 0.000 -0.000) 0.084 9.139 ( -1.839 -0.000 0.000) 1.839 9.201 ( -2.335 -0.000 0.000) 2.335 9.332 ( 0.163 0.000 -0.000) 0.163 9.507 ( 2.274 0.000 -0.000) 2.274 9.514 ( 2.570 0.000 -0.000) 2.570 ======================= Grid point 16 (8/26) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 15.584 0.000 11.422) 19.321 1.128 ( 18.544 0.000 10.396) 21.259 1.557 ( -0.106 -0.000 -7.946) 7.947 1.641 ( 4.312 -0.000 -9.253) 10.208 1.805 ( 0.950 -0.000 -2.004) 2.217 1.884 ( 0.690 -0.000 -0.986) 1.204 1.979 ( 9.075 0.000 9.240) 12.951 2.106 ( -0.705 0.000 0.957) 1.189 2.146 ( -3.175 0.000 1.337) 3.445 2.168 ( -0.052 0.000 1.864) 1.865 2.255 ( -4.625 0.000 3.299) 5.681 2.309 ( -4.313 -0.000 -0.275) 4.322 2.416 ( -0.385 0.000 3.320) 3.343 2.466 ( 5.563 0.000 -0.932) 5.641 2.500 ( -1.396 0.000 1.115) 1.787 2.526 ( 1.353 0.000 1.434) 1.971 2.558 ( -0.267 -0.000 -1.649) 1.671 2.641 ( 7.050 0.000 5.302) 8.821 2.726 ( 1.793 0.000 0.823) 1.972 2.762 ( 2.119 -0.000 -1.848) 2.812 2.838 ( 0.930 0.000 1.731) 1.965 2.896 ( 3.976 -0.000 -2.881) 4.910 2.926 ( 1.589 -0.000 -2.883) 3.292 2.984 ( 0.443 0.000 1.156) 1.238 2.999 ( 2.603 -0.000 -5.406) 6.001 3.056 ( 8.201 -0.000 -2.116) 8.470 3.090 ( -0.960 -0.000 -4.979) 5.071 3.155 ( 2.493 0.000 2.425) 3.478 3.189 ( -1.536 -0.000 -2.871) 3.256 3.220 ( 1.220 -0.000 -9.219) 9.299 3.298 ( -2.259 0.000 4.766) 5.274 3.365 ( 1.931 -0.000 -0.677) 2.047 3.429 ( -2.035 -0.000 -4.261) 4.722 3.488 ( -3.521 -0.000 -4.344) 5.592 3.511 ( 0.407 -0.000 -0.215) 0.461 3.601 ( 0.047 0.000 1.272) 1.273 3.703 ( -1.842 0.000 3.202) 3.694 3.736 ( 1.314 -0.000 -4.566) 4.751 3.829 ( -5.647 -0.000 0.271) 5.653 3.852 ( 1.503 0.000 2.556) 2.965 3.901 ( -2.326 0.000 1.473) 2.753 3.984 ( -2.012 0.000 2.783) 3.435 4.043 ( 0.771 0.000 2.641) 2.751 4.133 ( -3.847 0.000 1.668) 4.193 4.200 ( 2.448 -0.000 -0.502) 2.499 4.223 ( 2.831 0.000 1.720) 3.313 4.266 ( -0.292 0.000 2.404) 2.421 4.393 ( -2.867 -0.000 -2.267) 3.655 4.740 ( 0.641 0.000 0.148) 0.658 4.773 ( -0.397 -0.000 -1.235) 1.297 4.835 ( -2.730 -0.000 -0.617) 2.799 4.893 ( -0.586 0.000 1.137) 1.280 5.208 ( 0.977 0.000 0.710) 1.207 5.326 ( -0.854 -0.000 -2.356) 2.505 5.367 ( -0.994 -0.000 -2.582) 2.766 5.493 ( -0.238 0.000 2.283) 2.295 5.511 ( -0.824 0.000 1.128) 1.397 5.565 ( 1.857 -0.000 -1.763) 2.561 5.583 ( -2.203 -0.000 -0.579) 2.278 5.663 ( -1.231 -0.000 -0.344) 1.279 5.725 ( -5.026 -0.000 -0.834) 5.095 5.741 ( -4.880 -0.000 -0.371) 4.895 5.836 ( -2.639 -0.000 0.102) 2.641 5.877 ( -1.749 0.000 3.516) 3.927 5.903 ( 2.385 0.000 1.875) 3.034 6.019 ( 0.404 -0.000 -0.895) 0.982 6.079 ( 0.642 -0.000 -0.484) 0.804 6.107 ( 1.984 -0.000 -2.523) 3.210 6.155 ( -5.264 -0.000 -0.527) 5.290 6.267 ( -8.036 -0.000 -0.510) 8.052 6.303 ( -4.482 -0.000 -0.400) 4.500 6.359 ( -0.592 0.000 0.999) 1.161 6.451 ( -1.747 0.000 1.080) 2.054 6.471 ( -2.342 -0.000 -0.205) 2.351 6.571 ( -2.281 -0.000 -1.087) 2.527 6.690 ( -0.414 0.000 2.946) 2.975 6.717 ( -0.477 -0.000 -1.900) 1.958 6.737 ( -0.514 0.000 1.457) 1.545 6.822 ( -1.260 -0.000 -0.495) 1.354 6.834 ( -2.620 -0.000 0.414) 2.652 6.926 ( 0.666 0.000 1.785) 1.905 6.944 ( -0.312 -0.000 -1.659) 1.688 7.086 ( 2.823 -0.000 -0.737) 2.917 7.109 ( 1.704 -0.000 -0.646) 1.823 7.124 ( 2.447 -0.000 -1.228) 2.738 7.203 ( 3.500 -0.000 -3.622) 5.037 7.273 ( -0.541 0.000 0.663) 0.856 7.389 ( 1.668 0.000 2.834) 3.288 7.458 ( 2.648 -0.000 -0.961) 2.817 7.567 ( -1.718 0.000 0.969) 1.972 7.586 ( 4.357 0.000 1.166) 4.510 7.648 ( 7.559 -0.000 -1.798) 7.770 7.753 ( 0.839 -0.000 -1.684) 1.881 7.796 ( 2.831 0.000 -0.392) 2.858 7.896 ( 0.128 0.000 1.888) 1.892 7.942 ( 11.169 0.000 1.220) 11.236 8.033 ( 2.103 0.000 0.704) 2.218 8.109 ( 4.303 0.000 3.815) 5.751 8.131 ( 2.167 0.000 0.928) 2.357 8.188 ( -0.700 -0.000 -2.507) 2.603 8.269 ( -2.333 0.000 0.816) 2.472 8.279 ( -2.881 -0.000 -0.800) 2.990 8.436 ( -1.627 -0.000 -1.747) 2.387 8.489 ( 0.752 0.000 1.466) 1.648 8.566 ( -0.122 0.000 1.670) 1.675 8.612 ( -2.000 0.000 1.688) 2.617 8.649 ( -6.606 -0.000 -0.270) 6.611 8.733 ( -4.776 0.000 1.077) 4.896 8.745 ( -1.539 -0.000 -1.119) 1.903 8.819 ( 0.500 0.000 0.383) 0.630 8.852 ( -1.171 -0.000 -1.001) 1.541 8.944 ( 1.667 0.000 -0.066) 1.669 8.988 ( -4.055 -0.000 -0.234) 4.062 9.077 ( -0.771 -0.000 -0.698) 1.040 9.156 ( 2.646 0.000 0.988) 2.824 9.196 ( 3.735 0.000 -0.040) 3.735 9.228 ( 1.097 -0.000 -1.681) 2.007 9.292 ( 3.616 -0.000 -1.360) 3.863 9.441 ( -3.838 -0.000 0.029) 3.838 9.473 ( -4.158 -0.000 0.713) 4.218 ======================= Grid point 18 (9/26) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -0.000 12.723 -0.000) 12.723 1.452 ( 0.000 7.439 0.000) 7.439 1.576 ( 0.000 3.973 0.000) 3.973 1.686 ( 0.000 4.627 0.000) 4.627 1.795 ( 0.000 7.148 0.000) 7.148 1.854 ( 0.000 1.464 0.000) 1.464 2.101 ( 0.000 -0.653 0.000) 0.653 2.112 ( -0.000 -0.449 -0.000) 0.449 2.118 ( -0.000 0.495 0.000) 0.495 2.154 ( -0.000 -0.756 0.000) 0.756 2.279 ( 0.000 -0.709 -0.000) 0.709 2.304 ( -0.000 1.572 0.000) 1.572 2.438 ( 0.000 2.836 0.000) 2.836 2.466 ( 0.000 -5.778 0.000) 5.778 2.498 ( 0.000 0.126 0.000) 0.126 2.571 ( 0.000 2.310 -0.000) 2.310 2.635 ( -0.000 -1.069 -0.000) 1.069 2.658 ( 0.000 -4.943 0.000) 4.943 2.717 ( 0.000 -1.164 0.000) 1.164 2.821 ( 0.000 0.606 0.000) 0.606 2.839 ( -0.000 1.381 -0.000) 1.381 2.867 ( 0.000 1.197 0.000) 1.197 2.908 ( 0.000 -1.946 0.000) 1.946 2.971 ( 0.000 -0.284 0.000) 0.284 3.067 ( 0.000 -0.831 -0.000) 0.831 3.098 ( 0.000 4.153 0.000) 4.153 3.135 ( -0.000 -1.132 0.000) 1.132 3.172 ( 0.000 5.134 0.000) 5.134 3.258 ( 0.000 3.204 0.000) 3.204 3.270 ( 0.000 -0.623 -0.000) 0.623 3.325 ( -0.000 4.125 -0.000) 4.125 3.345 ( 0.000 3.582 -0.000) 3.582 3.410 ( 0.000 3.343 0.000) 3.343 3.478 ( 0.000 1.289 0.000) 1.289 3.560 ( 0.000 -3.861 0.000) 3.861 3.621 ( 0.000 3.626 0.000) 3.626 3.726 ( 0.000 1.430 0.000) 1.430 3.770 ( 0.000 3.385 -0.000) 3.385 3.782 ( 0.000 0.187 -0.000) 0.187 3.818 ( -0.000 1.842 0.000) 1.842 3.927 ( 0.000 1.176 0.000) 1.176 3.940 ( -0.000 -0.835 0.000) 0.835 4.071 ( 0.000 0.620 0.000) 0.620 4.082 ( -0.000 0.511 0.000) 0.511 4.180 ( 0.000 -5.582 -0.000) 5.582 4.190 ( -0.000 -2.784 0.000) 2.784 4.310 ( 0.000 -2.745 0.000) 2.745 4.327 ( -0.000 0.988 -0.000) 0.988 4.735 ( 0.000 -0.546 0.000) 0.546 4.759 ( 0.000 -0.329 0.000) 0.329 4.851 ( 0.000 3.524 0.000) 3.524 4.905 ( 0.000 1.659 0.000) 1.659 5.197 ( 0.000 -2.535 0.000) 2.535 5.240 ( 0.000 -5.753 0.000) 5.753 5.281 ( 0.000 -5.072 0.000) 5.072 5.408 ( 0.000 -7.468 0.000) 7.468 5.524 ( 0.000 -0.728 0.000) 0.728 5.559 ( 0.000 -0.570 0.000) 0.570 5.606 ( 0.000 -0.168 0.000) 0.168 5.618 ( -0.000 -0.355 0.000) 0.355 5.693 ( 0.000 3.662 0.000) 3.662 5.699 ( -0.000 1.370 -0.000) 1.370 5.825 ( 0.000 -1.887 0.000) 1.887 5.834 ( 0.000 -1.846 -0.000) 1.846 5.918 ( 0.000 -2.903 0.000) 2.903 5.988 ( 0.000 -3.201 0.000) 3.201 5.996 ( -0.000 -2.274 -0.000) 2.274 6.074 ( 0.000 -1.498 0.000) 1.498 6.137 ( 0.000 -3.957 0.000) 3.957 6.181 ( 0.000 -2.171 0.000) 2.171 6.217 ( -0.000 -2.044 0.000) 2.044 6.236 ( 0.000 -7.502 0.000) 7.502 6.380 ( 0.000 -2.929 0.000) 2.929 6.452 ( -0.000 -5.899 -0.000) 5.899 6.456 ( 0.000 -1.346 0.000) 1.346 6.616 ( 0.000 -4.739 0.000) 4.739 6.675 ( 0.000 -0.675 0.000) 0.675 6.731 ( 0.000 -2.555 0.000) 2.555 6.777 ( 0.000 2.745 0.000) 2.745 6.879 ( 0.000 -0.474 0.000) 0.474 6.972 ( 0.000 2.682 -0.000) 2.682 6.989 ( -0.000 3.389 0.000) 3.389 7.101 ( 0.000 1.218 -0.000) 1.218 7.123 ( 0.000 -2.124 0.000) 2.124 7.188 ( 0.000 -1.598 0.000) 1.598 7.218 ( 0.000 3.320 0.000) 3.320 7.329 ( 0.000 4.153 0.000) 4.153 7.457 ( 0.000 3.381 -0.000) 3.381 7.578 ( 0.000 3.870 0.000) 3.870 7.601 ( 0.000 5.046 0.000) 5.046 7.674 ( 0.000 5.791 0.000) 5.791 7.770 ( 0.000 6.535 0.000) 6.535 7.799 ( 0.000 3.860 0.000) 3.860 7.870 ( 0.000 4.700 0.000) 4.700 7.956 ( 0.000 2.612 0.000) 2.612 8.051 ( 0.000 0.797 0.000) 0.797 8.107 ( 0.000 2.134 0.000) 2.134 8.131 ( 0.000 -1.226 -0.000) 1.226 8.192 ( 0.000 3.149 0.000) 3.149 8.214 ( 0.000 1.522 -0.000) 1.522 8.268 ( 0.000 -0.792 0.000) 0.792 8.274 ( 0.000 1.395 0.000) 1.395 8.361 ( 0.000 2.556 0.000) 2.556 8.470 ( 0.000 -2.306 0.000) 2.306 8.521 ( 0.000 -1.377 -0.000) 1.377 8.563 ( 0.000 -3.338 0.000) 3.338 8.605 ( 0.000 0.182 0.000) 0.182 8.624 ( -0.000 -4.037 0.000) 4.037 8.738 ( 0.000 -0.869 0.000) 0.869 8.837 ( 0.000 -1.325 -0.000) 1.325 8.877 ( 0.000 -0.758 0.000) 0.758 8.892 ( -0.000 0.008 -0.000) 0.008 8.925 ( 0.000 -3.375 0.000) 3.375 9.017 ( 0.000 -3.720 0.000) 3.720 9.177 ( 0.000 -0.559 0.000) 0.559 9.202 ( 0.000 -1.678 -0.000) 1.678 9.283 ( 0.000 1.574 0.000) 1.574 9.355 ( 0.000 -0.238 0.000) 0.238 9.371 ( 0.000 -0.496 0.000) 0.496 9.401 ( -0.000 -1.082 0.000) 1.082 ======================= Grid point 20 (10/26) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 15.527 16.122 0.000) 22.383 1.113 ( 10.624 20.255 0.000) 22.872 1.659 ( 5.621 0.635 -0.000) 5.656 1.781 ( 2.920 9.463 0.000) 9.903 1.859 ( 5.983 1.199 -0.000) 6.102 1.968 ( 6.312 8.375 0.000) 10.487 2.008 ( 2.959 -3.742 -0.000) 4.770 2.066 ( -1.883 -3.674 -0.000) 4.128 2.144 ( 0.440 -6.665 -0.000) 6.679 2.186 ( 1.429 3.841 0.000) 4.098 2.193 ( -2.181 1.140 0.000) 2.461 2.287 ( -0.334 2.158 0.000) 2.183 2.333 ( -0.238 -5.260 -0.000) 5.266 2.474 ( -2.609 -0.705 0.000) 2.703 2.503 ( 0.319 1.784 0.000) 1.813 2.544 ( -0.583 3.698 0.000) 3.744 2.564 ( 1.595 -0.365 -0.000) 1.637 2.579 ( -0.104 2.772 0.000) 2.774 2.679 ( -2.234 2.424 0.000) 3.297 2.713 ( -4.955 1.306 0.000) 5.124 2.813 ( 1.306 1.117 -0.000) 1.718 2.861 ( -0.549 1.774 0.000) 1.857 2.948 ( -2.842 3.819 0.000) 4.760 3.014 ( 2.557 3.522 0.000) 4.352 3.088 ( 2.395 -2.480 -0.000) 3.448 3.099 ( 1.326 2.050 0.000) 2.441 3.135 ( 1.184 0.306 -0.000) 1.223 3.196 ( 3.055 -0.199 -0.000) 3.061 3.239 ( 0.784 2.942 0.000) 3.044 3.271 ( 3.510 -0.777 -0.000) 3.595 3.353 ( 3.579 -4.155 -0.000) 5.484 3.428 ( -0.842 -0.028 0.000) 0.843 3.466 ( -0.687 -4.770 -0.000) 4.820 3.510 ( 2.343 2.449 0.000) 3.390 3.617 ( 0.228 -0.989 -0.000) 1.015 3.645 ( 2.605 5.449 0.000) 6.039 3.672 ( 2.332 -1.566 -0.000) 2.809 3.753 ( 0.509 3.576 0.000) 3.612 3.771 ( -1.531 0.560 0.000) 1.631 3.827 ( 0.625 -6.072 -0.000) 6.104 3.928 ( 3.270 -4.242 -0.000) 5.356 3.936 ( 1.883 -2.984 -0.000) 3.529 4.017 ( -1.410 4.106 0.000) 4.341 4.113 ( -0.182 -0.583 -0.000) 0.610 4.165 ( -3.726 0.281 0.000) 3.736 4.191 ( -2.590 2.970 0.000) 3.941 4.211 ( -1.755 -0.504 0.000) 1.826 4.412 ( -0.412 -2.674 -0.000) 2.706 4.740 ( 0.153 -0.553 -0.000) 0.573 4.775 ( -0.848 -1.019 -0.000) 1.325 4.880 ( 1.829 0.272 -0.000) 1.849 4.890 ( 1.879 -1.391 -0.000) 2.338 5.182 ( -1.839 0.238 0.000) 1.854 5.252 ( -7.283 -0.034 0.000) 7.283 5.348 ( -4.261 -4.563 -0.000) 6.243 5.400 ( -4.024 -1.144 0.000) 4.184 5.540 ( -0.078 -0.679 -0.000) 0.683 5.574 ( -0.215 -1.055 -0.000) 1.077 5.591 ( -0.240 0.599 0.000) 0.646 5.685 ( 1.467 -2.302 -0.000) 2.729 5.706 ( -1.777 -6.499 -0.000) 6.737 5.750 ( -0.433 -0.386 0.000) 0.580 5.817 ( -0.196 -3.472 -0.000) 3.477 5.848 ( -2.604 -0.654 0.000) 2.685 5.916 ( 1.015 -0.010 -0.000) 1.015 5.950 ( -4.789 0.196 0.000) 4.793 6.019 ( -5.317 2.833 0.000) 6.025 6.140 ( -1.521 -5.266 -0.000) 5.481 6.151 ( -0.237 0.243 0.000) 0.339 6.228 ( -4.745 -4.419 0.000) 6.484 6.255 ( -3.289 -5.249 -0.000) 6.194 6.307 ( -5.120 -4.883 0.000) 7.075 6.384 ( -0.231 -0.443 -0.000) 0.500 6.442 ( -5.194 -2.135 0.000) 5.616 6.503 ( -4.172 -2.865 0.000) 5.061 6.579 ( -3.182 1.549 0.000) 3.539 6.708 ( -1.994 -3.030 -0.000) 3.627 6.748 ( -2.261 -0.864 0.000) 2.420 6.827 ( 1.883 1.264 -0.000) 2.268 6.862 ( 0.648 -2.642 -0.000) 2.721 6.917 ( 0.907 3.244 0.000) 3.368 6.983 ( 1.263 0.257 -0.000) 1.288 7.099 ( 1.619 -0.881 -0.000) 1.843 7.128 ( 2.041 0.345 -0.000) 2.070 7.148 ( 0.363 3.110 0.000) 3.131 7.223 ( -0.901 1.665 0.000) 1.894 7.345 ( 4.726 -2.300 -0.000) 5.256 7.450 ( 2.478 4.323 0.000) 4.983 7.496 ( 3.722 6.444 0.000) 7.442 7.561 ( 4.525 0.541 -0.000) 4.557 7.637 ( 2.636 3.739 0.000) 4.575 7.716 ( 6.955 4.403 -0.000) 8.232 7.811 ( 4.319 0.356 -0.000) 4.333 7.863 ( 3.878 4.465 0.000) 5.914 7.915 ( 0.974 7.979 0.000) 8.038 7.968 ( 6.372 0.922 -0.000) 6.438 8.054 ( 3.650 2.653 -0.000) 4.512 8.099 ( 0.862 3.368 0.000) 3.477 8.116 ( 2.010 2.699 0.000) 3.365 8.228 ( 2.547 -1.172 -0.000) 2.803 8.249 ( -1.688 -0.446 0.000) 1.746 8.315 ( 0.716 -2.100 -0.000) 2.219 8.449 ( -2.525 2.052 0.000) 3.253 8.468 ( 0.194 -1.072 -0.000) 1.089 8.529 ( -0.298 -2.323 -0.000) 2.342 8.571 ( -0.432 -1.579 -0.000) 1.637 8.647 ( -4.645 -3.917 0.000) 6.076 8.660 ( -1.537 -5.430 -0.000) 5.643 8.747 ( -3.484 0.171 0.000) 3.488 8.807 ( 0.852 0.100 -0.000) 0.858 8.877 ( -0.234 -2.377 -0.000) 2.389 8.926 ( -1.612 -0.387 0.000) 1.658 8.973 ( -1.291 -3.223 -0.000) 3.472 9.035 ( -4.294 -0.609 0.000) 4.337 9.143 ( 0.328 2.180 0.000) 2.205 9.208 ( 1.292 3.261 0.000) 3.508 9.236 ( -1.371 -0.203 0.000) 1.386 9.309 ( -0.054 2.450 0.000) 2.450 9.421 ( -1.725 -3.271 -0.000) 3.698 9.454 ( -0.727 -2.913 -0.000) 3.002 ======================= Grid point 21 (11/26) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -13.400 13.400 -5.042) 19.609 1.449 ( -12.731 12.731 -5.818) 18.920 1.723 ( -4.570 4.570 3.367) 7.287 1.825 ( -3.610 3.610 2.572) 5.717 1.896 ( -1.431 1.431 2.712) 3.384 1.933 ( 1.232 -1.232 5.143) 5.430 2.052 ( -2.107 2.107 6.993) 7.601 2.053 ( 1.797 -1.797 -0.491) 2.589 2.125 ( 1.345 -1.345 0.196) 1.912 2.193 ( 2.448 -2.448 -2.196) 4.100 2.236 ( 2.305 -2.305 -5.109) 6.060 2.356 ( -2.554 2.554 -1.836) 4.051 2.363 ( 5.567 -5.567 -0.417) 7.884 2.461 ( -4.841 4.841 -7.044) 9.823 2.470 ( 1.768 -1.768 2.156) 3.302 2.555 ( 2.822 -2.822 0.684) 4.049 2.589 ( -2.411 2.411 -2.524) 4.242 2.630 ( -2.856 2.856 -6.063) 7.285 2.698 ( -4.513 4.513 -1.844) 6.643 2.778 ( -4.742 4.742 -5.086) 8.417 2.817 ( 1.383 -1.383 1.368) 2.387 2.893 ( -1.144 1.144 -0.664) 1.749 2.895 ( -1.163 1.163 2.065) 2.639 2.992 ( -0.974 0.974 4.028) 4.257 3.085 ( 2.573 -2.573 4.449) 5.748 3.101 ( -0.093 0.093 -1.479) 1.485 3.142 ( -0.167 0.167 -0.222) 0.324 3.241 ( -1.550 1.550 -0.502) 2.248 3.281 ( -0.552 0.552 3.848) 3.927 3.292 ( -4.101 4.101 1.681) 6.038 3.370 ( -0.570 0.570 2.403) 2.535 3.399 ( -0.862 0.862 0.904) 1.518 3.438 ( -2.829 2.829 1.922) 4.438 3.500 ( 0.487 -0.487 4.932) 4.980 3.609 ( -2.913 2.913 -0.159) 4.122 3.619 ( -4.418 4.418 2.132) 6.602 3.745 ( 0.517 -0.517 -1.313) 1.503 3.748 ( -1.937 1.937 3.052) 4.101 3.847 ( -0.630 0.630 -0.263) 0.929 3.857 ( -1.625 1.625 -0.493) 2.351 3.898 ( 1.258 -1.258 -2.080) 2.738 3.983 ( 1.997 -1.997 -0.321) 2.842 4.065 ( 0.143 -0.143 -2.843) 2.850 4.116 ( 2.684 -2.684 1.833) 4.215 4.141 ( 2.653 -2.653 -4.864) 6.143 4.168 ( 0.314 -0.314 -3.259) 3.289 4.171 ( 0.652 -0.652 -1.377) 1.657 4.360 ( 2.192 -2.192 2.899) 4.244 4.738 ( 0.152 -0.152 -0.238) 0.321 4.759 ( 0.334 -0.334 0.619) 0.779 4.915 ( -1.744 1.744 -0.234) 2.478 4.926 ( -0.963 0.963 0.180) 1.374 5.146 ( 2.527 -2.527 -0.212) 3.579 5.147 ( 1.404 -1.404 -0.169) 1.993 5.254 ( 5.172 -5.172 -0.401) 7.325 5.291 ( 4.923 -4.923 1.057) 7.043 5.505 ( 1.628 -1.628 -0.079) 2.303 5.547 ( 1.468 -1.468 2.632) 3.352 5.610 ( -0.786 0.786 -1.735) 2.061 5.646 ( 3.282 -3.282 -1.558) 4.896 5.731 ( -0.634 0.634 -0.244) 0.930 5.741 ( 3.464 -3.464 0.067) 4.900 5.782 ( -0.564 0.564 -1.275) 1.504 5.806 ( 2.083 -2.083 -0.129) 2.948 5.908 ( 0.902 -0.902 -0.361) 1.326 5.909 ( 1.062 -1.062 -0.013) 1.502 5.983 ( -1.169 1.169 -1.136) 2.005 6.077 ( 4.870 -4.870 1.013) 6.961 6.086 ( 3.843 -3.843 1.537) 5.648 6.103 ( 0.251 -0.251 2.488) 2.513 6.165 ( 4.669 -4.669 -0.281) 6.609 6.200 ( 4.643 -4.643 1.059) 6.651 6.375 ( 0.479 -0.479 -0.535) 0.863 6.384 ( -0.524 0.524 1.101) 1.328 6.456 ( 2.291 -2.291 -1.303) 3.492 6.557 ( 0.894 -0.894 0.239) 1.287 6.673 ( 1.293 -1.293 1.795) 2.563 6.712 ( 1.231 -1.231 -1.880) 2.562 6.808 ( 0.467 -0.467 -0.872) 1.094 6.844 ( 1.595 -1.595 1.048) 2.487 7.008 ( -2.245 2.245 0.228) 3.184 7.017 ( -2.560 2.560 1.367) 3.870 7.110 ( -0.222 0.222 -0.835) 0.891 7.115 ( -0.377 0.377 1.463) 1.557 7.177 ( -0.738 0.738 -1.356) 1.711 7.229 ( -1.582 1.582 -2.484) 3.342 7.424 ( 0.994 -0.994 0.440) 1.473 7.444 ( -1.070 1.070 1.016) 1.822 7.612 ( -2.743 2.743 -0.744) 3.950 7.679 ( -3.101 3.101 -0.037) 4.386 7.700 ( -7.007 7.007 -4.347) 10.820 7.859 ( -3.543 3.543 1.014) 5.112 7.864 ( -5.330 5.330 3.598) 8.353 7.957 ( -6.446 6.446 -0.131) 9.117 7.989 ( -4.823 4.823 -1.106) 6.910 8.075 ( -1.982 1.982 -0.205) 2.810 8.077 ( -1.172 1.172 5.855) 6.085 8.159 ( 1.202 -1.202 0.878) 1.913 8.166 ( -1.645 1.645 -2.791) 3.633 8.190 ( -2.156 2.156 -1.286) 3.308 8.282 ( -1.026 1.026 -0.907) 1.711 8.354 ( -0.390 0.390 -1.259) 1.375 8.391 ( 1.455 -1.455 -1.960) 2.842 8.462 ( 1.928 -1.928 0.403) 2.756 8.522 ( 2.756 -2.756 1.821) 4.302 8.532 ( 2.040 -2.040 0.161) 2.890 8.567 ( 3.659 -3.659 -0.942) 5.260 8.613 ( 4.352 -4.352 1.158) 6.263 8.697 ( -0.097 0.097 -3.106) 3.109 8.819 ( -0.879 0.879 0.442) 1.320 8.835 ( 1.930 -1.930 -0.329) 2.749 8.872 ( 2.676 -2.676 1.807) 4.194 8.953 ( 2.378 -2.378 0.002) 3.363 8.957 ( 1.856 -1.856 0.099) 2.627 9.153 ( -0.927 0.927 -0.012) 1.310 9.186 ( 0.573 -0.573 1.321) 1.549 9.275 ( -2.375 2.375 -1.842) 3.831 9.330 ( -1.728 1.728 -0.060) 2.444 9.390 ( 1.771 -1.771 -0.217) 2.514 9.411 ( 2.192 -2.192 1.164) 3.311 ======================= Grid point 22 (12/26) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 12.988 5.879 -0.000) 14.257 1.676 ( 10.237 12.234 0.000) 15.952 1.705 ( 9.228 -5.161 -0.000) 10.573 1.797 ( 4.015 -3.215 -0.000) 5.144 1.889 ( 4.857 -5.478 -0.000) 7.321 1.934 ( 5.193 -8.329 -0.000) 9.815 2.038 ( -1.942 -3.255 -0.000) 3.790 2.094 ( -2.179 -0.122 0.000) 2.182 2.109 ( -4.041 -0.540 0.000) 4.077 2.133 ( -1.162 1.827 0.000) 2.165 2.253 ( -7.370 -1.246 0.000) 7.474 2.315 ( -5.034 2.288 0.000) 5.530 2.342 ( -0.878 1.864 0.000) 2.061 2.429 ( -5.315 -0.469 0.000) 5.336 2.481 ( 3.445 2.822 -0.000) 4.453 2.569 ( -1.235 -0.948 0.000) 1.557 2.619 ( 7.281 4.597 -0.000) 8.610 2.661 ( -1.887 7.214 0.000) 7.456 2.754 ( 0.967 3.948 0.000) 4.065 2.825 ( 1.138 -2.430 -0.000) 2.683 2.867 ( 7.743 5.443 -0.000) 9.465 2.897 ( -1.302 -3.635 -0.000) 3.862 2.903 ( -1.631 -0.990 0.000) 1.907 3.032 ( 0.187 -3.974 -0.000) 3.978 3.075 ( -0.409 3.469 0.000) 3.493 3.090 ( 0.132 -0.430 -0.000) 0.450 3.126 ( 0.579 -1.140 -0.000) 1.279 3.229 ( -2.030 -5.549 -0.000) 5.908 3.284 ( 0.304 2.268 0.000) 2.288 3.315 ( 2.708 -1.120 -0.000) 2.930 3.390 ( 9.568 -5.100 -0.000) 10.843 3.421 ( -0.836 0.592 0.000) 1.024 3.452 ( 2.328 2.618 0.000) 3.503 3.504 ( 3.482 -0.669 -0.000) 3.546 3.588 ( 4.124 -11.825 -0.000) 12.524 3.704 ( 5.144 1.021 -0.000) 5.244 3.752 ( 1.857 -3.290 -0.000) 3.778 3.807 ( 1.296 0.310 -0.000) 1.333 3.825 ( -0.952 2.134 0.000) 2.337 3.857 ( 0.861 3.212 0.000) 3.325 3.919 ( 2.044 -0.861 -0.000) 2.218 3.966 ( -2.676 -1.772 0.000) 3.210 4.027 ( -1.584 3.080 0.000) 3.464 4.084 ( -1.722 1.952 0.000) 2.603 4.101 ( -0.084 1.932 0.000) 1.934 4.155 ( -3.072 1.255 0.000) 3.319 4.199 ( -3.229 4.610 0.000) 5.629 4.328 ( -2.700 -3.954 -0.000) 4.788 4.736 ( 0.509 0.278 -0.000) 0.580 4.754 ( -0.240 -0.495 -0.000) 0.550 4.925 ( 3.561 -0.556 -0.000) 3.604 4.944 ( 2.142 0.510 -0.000) 2.202 5.130 ( -3.939 0.771 0.000) 4.014 5.137 ( -2.781 0.346 0.000) 2.803 5.182 ( -5.332 -0.168 0.000) 5.334 5.236 ( -8.084 -1.108 0.000) 8.160 5.484 ( -1.799 0.385 0.000) 1.840 5.518 ( -2.695 -2.128 0.000) 3.434 5.610 ( 0.831 1.542 0.000) 1.752 5.638 ( -0.400 2.240 0.000) 2.276 5.703 ( -3.485 -1.614 0.000) 3.841 5.724 ( -2.427 -0.523 0.000) 2.483 5.756 ( 3.457 1.194 -0.000) 3.658 5.809 ( 0.335 1.181 0.000) 1.227 5.896 ( -1.380 -0.107 0.000) 1.384 5.934 ( -1.264 1.813 0.000) 2.211 5.965 ( -3.120 -2.000 0.000) 3.706 6.028 ( -3.971 1.107 0.000) 4.122 6.058 ( -2.394 -1.668 0.000) 2.918 6.103 ( -3.127 -0.028 0.000) 3.127 6.119 ( -4.340 -2.796 0.000) 5.162 6.138 ( -3.806 0.019 0.000) 3.806 6.367 ( 0.215 0.464 0.000) 0.511 6.397 ( -0.727 -1.162 -0.000) 1.371 6.456 ( 3.274 1.761 -0.000) 3.717 6.561 ( -1.860 -1.561 0.000) 2.428 6.639 ( -0.763 0.411 0.000) 0.867 6.693 ( -3.320 -0.578 0.000) 3.370 6.768 ( -1.874 1.392 0.000) 2.335 6.829 ( -2.780 -0.571 0.000) 2.838 7.022 ( 2.785 -0.573 -0.000) 2.844 7.047 ( 1.070 -0.083 -0.000) 1.073 7.104 ( 4.544 -0.947 -0.000) 4.642 7.154 ( 0.008 -0.397 -0.000) 0.397 7.210 ( 1.599 1.634 0.000) 2.286 7.261 ( -0.713 3.172 0.000) 3.251 7.351 ( 3.039 -1.942 -0.000) 3.606 7.471 ( -4.636 -0.763 0.000) 4.698 7.668 ( 3.478 2.226 -0.000) 4.129 7.691 ( 3.653 -0.275 -0.000) 3.663 7.816 ( 5.178 6.570 0.000) 8.365 7.872 ( 8.983 -3.946 -0.000) 9.811 7.945 ( 5.327 -1.908 -0.000) 5.659 8.000 ( 5.810 -1.719 -0.000) 6.059 8.014 ( 1.335 -4.218 -0.000) 4.424 8.043 ( 4.148 0.385 -0.000) 4.166 8.099 ( 0.535 1.828 0.000) 1.904 8.184 ( 0.914 -1.727 -0.000) 1.954 8.215 ( 0.428 -2.826 -0.000) 2.858 8.258 ( 1.024 1.760 0.000) 2.037 8.301 ( 3.292 1.028 -0.000) 3.449 8.312 ( 1.457 7.608 0.000) 7.746 8.387 ( -2.916 -0.097 0.000) 2.918 8.417 ( 0.214 -1.464 -0.000) 1.479 8.470 ( -1.937 -2.419 -0.000) 3.099 8.503 ( -3.025 0.453 0.000) 3.059 8.537 ( -4.159 -0.571 0.000) 4.198 8.556 ( -4.785 -0.214 0.000) 4.790 8.728 ( -1.152 4.215 0.000) 4.370 8.800 ( -0.588 -0.746 -0.000) 0.950 8.829 ( -2.854 -2.814 0.000) 4.009 8.856 ( -2.727 0.773 0.000) 2.835 8.904 ( -0.032 -0.580 -0.000) 0.581 8.945 ( -2.941 0.089 0.000) 2.942 9.165 ( 0.171 0.113 -0.000) 0.205 9.182 ( -0.907 -0.956 -0.000) 1.318 9.314 ( 1.353 2.467 0.000) 2.814 9.350 ( -0.626 -0.011 0.000) 0.626 9.358 ( 0.390 -0.462 -0.000) 0.605 9.387 ( -0.902 -1.323 -0.000) 1.601 ======================= Grid point 28 (13/26) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 13.292 -13.292 14.013) 23.447 0.901 ( 13.740 -13.740 14.324) 24.140 1.517 ( 16.928 -16.928 23.468) 33.524 1.548 ( 3.314 -3.314 -14.688) 15.417 1.637 ( 8.779 -8.779 -12.240) 17.434 1.899 ( -2.221 2.221 1.696) 3.570 2.021 ( -0.572 0.572 -3.937) 4.019 2.145 ( -3.373 3.373 2.546) 5.407 2.177 ( -3.189 3.189 -1.070) 4.635 2.228 ( -3.383 3.383 2.749) 5.518 2.308 ( 1.411 -1.411 2.827) 3.460 2.357 ( 5.541 -5.541 2.030) 8.094 2.383 ( -3.553 3.553 0.207) 5.029 2.434 ( -0.998 0.998 4.939) 5.136 2.499 ( 0.121 -0.121 -2.602) 2.608 2.544 ( -1.550 1.550 0.610) 2.275 2.588 ( -1.128 1.128 1.510) 2.197 2.604 ( -0.073 0.073 -0.996) 1.001 2.652 ( -1.384 1.384 -1.868) 2.706 2.711 ( 1.495 -1.495 2.192) 3.046 2.781 ( 2.392 -2.392 -4.073) 5.295 2.821 ( 5.105 -5.105 -1.598) 7.395 2.843 ( 2.130 -2.130 1.417) 3.329 2.929 ( 1.777 -1.777 0.379) 2.541 2.995 ( 1.654 -1.654 -10.712) 10.965 3.028 ( 6.498 -6.498 -2.104) 9.427 3.129 ( -0.387 0.387 0.467) 0.720 3.145 ( 1.285 -1.285 -4.868) 5.196 3.181 ( 1.451 -1.451 -1.376) 2.471 3.205 ( 1.193 -1.193 -5.928) 6.163 3.294 ( 0.278 -0.278 1.895) 1.935 3.363 ( 1.295 -1.295 -0.050) 1.832 3.463 ( 2.822 -2.822 -0.122) 3.993 3.477 ( 0.890 -0.890 -4.195) 4.380 3.549 ( -3.141 3.141 -2.776) 5.238 3.593 ( -2.365 2.365 3.241) 4.658 3.752 ( -1.353 1.353 -2.365) 3.043 3.782 ( 0.790 -0.790 4.607) 4.741 3.820 ( -1.118 1.118 -0.350) 1.619 3.881 ( -1.895 1.895 -3.544) 4.443 3.941 ( -0.758 0.758 1.998) 2.268 4.025 ( -0.719 0.719 1.776) 2.046 4.033 ( 1.437 -1.437 4.001) 4.487 4.119 ( 1.519 -1.519 -2.394) 3.216 4.166 ( -0.036 0.036 5.843) 5.843 4.233 ( -1.036 1.036 3.999) 4.259 4.247 ( -1.798 1.798 1.040) 2.747 4.427 ( -1.554 1.554 -2.994) 3.715 4.740 ( 0.525 -0.525 -0.437) 0.861 4.765 ( 0.320 -0.320 -1.662) 1.723 4.886 ( -0.507 0.507 0.665) 0.978 4.911 ( -0.049 0.049 -0.434) 0.439 5.189 ( -0.573 0.573 0.520) 0.963 5.248 ( -2.041 2.041 -1.571) 3.286 5.434 ( -2.717 2.717 -0.237) 3.849 5.434 ( -2.689 2.689 -0.224) 3.810 5.541 ( -0.098 0.098 -0.179) 0.227 5.555 ( 0.868 -0.868 -2.074) 2.410 5.616 ( -0.871 0.871 1.213) 1.729 5.674 ( 1.055 -1.055 -2.323) 2.761 5.784 ( -1.760 1.760 1.858) 3.106 5.803 ( -0.029 0.029 0.385) 0.387 5.892 ( 0.551 -0.551 0.129) 0.789 5.919 ( -3.615 3.615 0.645) 5.153 5.942 ( -4.776 4.776 0.947) 6.821 5.959 ( -0.985 0.985 0.140) 1.401 5.981 ( -1.519 1.519 1.640) 2.702 6.080 ( 0.471 -0.471 -2.989) 3.062 6.267 ( -4.272 4.272 1.231) 6.166 6.310 ( -6.323 6.323 -1.986) 9.159 6.370 ( -2.381 2.381 0.012) 3.368 6.388 ( -3.881 3.881 -0.701) 5.533 6.446 ( -5.340 5.340 -0.219) 7.555 6.477 ( -4.216 4.216 -1.679) 6.194 6.604 ( -4.591 4.591 1.689) 6.708 6.627 ( -3.439 3.439 2.221) 5.347 6.720 ( 4.107 -4.107 1.732) 6.061 6.768 ( -0.996 0.996 1.420) 2.001 6.787 ( -3.354 3.354 -1.306) 4.920 6.901 ( -0.760 0.760 -1.161) 1.582 6.938 ( 0.015 -0.015 -2.326) 2.326 6.958 ( 0.223 -0.223 1.345) 1.381 7.071 ( 1.613 -1.613 -1.399) 2.676 7.083 ( 1.420 -1.420 -2.453) 3.170 7.129 ( 3.293 -3.293 -1.061) 4.776 7.134 ( 1.712 -1.712 0.606) 2.496 7.330 ( 3.736 -3.736 1.078) 5.392 7.372 ( 3.340 -3.340 1.792) 5.052 7.452 ( 3.434 -3.434 -1.403) 5.054 7.505 ( 5.598 -5.598 -3.196) 8.537 7.562 ( 2.292 -2.292 3.976) 5.130 7.605 ( 5.773 -5.773 1.029) 8.228 7.707 ( 3.270 -3.270 -0.095) 4.626 7.714 ( 4.728 -4.728 -0.728) 6.726 7.877 ( 0.199 -0.199 -0.722) 0.775 7.977 ( 2.816 -2.816 -2.400) 4.650 7.980 ( 1.433 -1.433 3.231) 3.814 8.071 ( 2.843 -2.843 1.919) 4.455 8.075 ( 2.675 -2.675 0.868) 3.882 8.183 ( 0.539 -0.539 -3.746) 3.822 8.296 ( -0.742 0.742 2.455) 2.670 8.378 ( 2.307 -2.307 3.597) 4.856 8.387 ( -0.086 0.086 -0.807) 0.816 8.498 ( -1.444 1.444 3.138) 3.744 8.550 ( -0.135 0.135 -0.142) 0.237 8.643 ( -2.698 2.698 -3.692) 5.309 8.722 ( -3.850 3.850 3.354) 6.395 8.753 ( -2.691 2.691 -0.062) 3.806 8.783 ( -3.294 3.294 0.349) 4.672 8.826 ( -1.427 1.427 -0.470) 2.073 8.935 ( -0.386 0.386 0.152) 0.567 8.951 ( -3.042 3.042 -0.699) 4.359 9.003 ( 0.545 -0.545 1.006) 1.268 9.036 ( -1.467 1.467 -0.637) 2.170 9.102 ( 0.804 -0.804 -0.213) 1.157 9.181 ( 2.050 -2.050 1.865) 3.448 9.186 ( 1.212 -1.212 -4.087) 4.432 9.240 ( 2.588 -2.588 -1.796) 4.077 9.491 ( -2.777 2.777 0.815) 4.011 9.517 ( -3.152 3.152 0.406) 4.476 ======================= Grid point 29 (14/26) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -19.610 -0.000 0.000) 19.610 0.999 ( -23.333 -0.000 0.000) 23.333 1.600 ( -9.125 -0.000 0.000) 9.125 1.749 ( -15.333 -0.000 0.000) 15.333 1.773 ( 4.714 0.000 -0.000) 4.714 1.924 ( -2.619 -0.000 0.000) 2.619 1.966 ( 2.137 0.000 -0.000) 2.137 2.097 ( 4.065 0.000 -0.000) 4.065 2.122 ( 9.046 0.000 -0.000) 9.046 2.173 ( -2.134 -0.000 0.000) 2.134 2.231 ( -0.674 -0.000 0.000) 0.674 2.284 ( 1.031 0.000 -0.000) 1.031 2.336 ( 5.014 0.000 -0.000) 5.014 2.482 ( -4.955 -0.000 0.000) 4.955 2.510 ( -5.612 -0.000 0.000) 5.612 2.535 ( -0.099 -0.000 0.000) 0.099 2.537 ( -2.541 -0.000 0.000) 2.541 2.579 ( 0.155 0.000 -0.000) 0.155 2.737 ( -3.933 -0.000 0.000) 3.933 2.768 ( -0.844 -0.000 0.000) 0.844 2.802 ( -0.252 -0.000 0.000) 0.252 2.911 ( -0.698 -0.000 0.000) 0.698 2.962 ( -6.651 -0.000 0.000) 6.651 3.024 ( -2.511 -0.000 0.000) 2.511 3.029 ( 0.342 0.000 -0.000) 0.342 3.062 ( -6.412 -0.000 0.000) 6.412 3.121 ( -0.477 -0.000 0.000) 0.477 3.124 ( 1.096 0.000 -0.000) 1.096 3.231 ( 5.308 0.000 -0.000) 5.308 3.258 ( 1.703 0.000 -0.000) 1.703 3.353 ( 0.157 0.000 -0.000) 0.157 3.355 ( 0.024 0.000 -0.000) 0.024 3.505 ( 7.239 0.000 -0.000) 7.239 3.507 ( -3.731 -0.000 0.000) 3.731 3.601 ( 3.872 0.000 -0.000) 3.872 3.612 ( -2.859 -0.000 0.000) 2.859 3.639 ( -1.648 -0.000 0.000) 1.648 3.756 ( -3.675 -0.000 0.000) 3.675 3.820 ( 6.886 0.000 -0.000) 6.886 3.827 ( -1.542 -0.000 0.000) 1.542 3.873 ( 3.164 0.000 -0.000) 3.164 3.903 ( 4.230 0.000 -0.000) 4.230 4.032 ( -2.967 -0.000 0.000) 2.967 4.110 ( 1.577 0.000 -0.000) 1.577 4.216 ( -3.251 -0.000 0.000) 3.251 4.219 ( -0.167 -0.000 0.000) 0.167 4.219 ( -1.834 -0.000 0.000) 1.834 4.415 ( 3.307 0.000 -0.000) 3.307 4.734 ( -0.068 -0.000 0.000) 0.068 4.799 ( 0.732 0.000 -0.000) 0.732 4.840 ( 2.735 0.000 -0.000) 2.735 4.877 ( 0.288 0.000 -0.000) 0.288 5.203 ( -0.707 -0.000 0.000) 0.707 5.362 ( 0.530 0.000 -0.000) 0.530 5.390 ( 4.109 0.000 -0.000) 4.109 5.454 ( -1.843 -0.000 0.000) 1.843 5.501 ( 1.328 0.000 -0.000) 1.328 5.587 ( 1.422 0.000 -0.000) 1.422 5.595 ( -1.618 -0.000 0.000) 1.618 5.677 ( 2.133 0.000 -0.000) 2.133 5.713 ( 7.768 0.000 -0.000) 7.768 5.754 ( 3.765 0.000 -0.000) 3.765 5.832 ( 3.320 0.000 -0.000) 3.320 5.842 ( -2.070 -0.000 0.000) 2.070 5.901 ( -0.425 -0.000 0.000) 0.425 6.031 ( -0.954 -0.000 0.000) 0.954 6.121 ( -0.685 -0.000 0.000) 0.685 6.122 ( -1.856 -0.000 0.000) 1.856 6.156 ( 6.125 0.000 -0.000) 6.125 6.277 ( 8.735 0.000 -0.000) 8.735 6.281 ( 2.922 0.000 -0.000) 2.922 6.344 ( 1.131 0.000 -0.000) 1.131 6.439 ( 2.323 0.000 -0.000) 2.323 6.468 ( 2.769 0.000 -0.000) 2.769 6.579 ( 0.896 0.000 -0.000) 0.896 6.655 ( 1.152 0.000 -0.000) 1.152 6.734 ( -0.898 -0.000 0.000) 0.898 6.761 ( -0.481 -0.000 0.000) 0.481 6.821 ( 2.572 0.000 -0.000) 2.572 6.823 ( 1.768 0.000 -0.000) 1.768 6.903 ( -0.211 -0.000 0.000) 0.211 6.953 ( 0.350 0.000 -0.000) 0.350 7.093 ( 0.203 0.000 -0.000) 0.203 7.103 ( -1.021 -0.000 0.000) 1.021 7.142 ( -4.627 -0.000 0.000) 4.627 7.251 ( 0.287 0.000 -0.000) 0.287 7.266 ( -0.616 -0.000 0.000) 0.616 7.379 ( -3.870 -0.000 0.000) 3.870 7.486 ( -6.624 -0.000 0.000) 6.624 7.518 ( 1.211 0.000 -0.000) 1.211 7.588 ( -1.685 -0.000 0.000) 1.685 7.669 ( -6.830 -0.000 0.000) 6.830 7.745 ( 3.546 0.000 -0.000) 3.546 7.809 ( -4.400 -0.000 0.000) 4.400 7.893 ( 0.427 0.000 -0.000) 0.427 7.918 ( -13.657 -0.000 0.000) 13.657 8.030 ( -5.309 -0.000 0.000) 5.309 8.045 ( -2.120 -0.000 0.000) 2.120 8.121 ( -1.468 -0.000 0.000) 1.468 8.192 ( 2.369 0.000 -0.000) 2.369 8.287 ( 1.260 0.000 -0.000) 1.260 8.293 ( -0.786 -0.000 0.000) 0.786 8.454 ( 1.385 0.000 -0.000) 1.385 8.481 ( -3.677 -0.000 0.000) 3.677 8.535 ( 6.094 0.000 -0.000) 6.094 8.575 ( -0.802 -0.000 0.000) 0.802 8.675 ( 7.277 0.000 -0.000) 7.277 8.708 ( 4.329 0.000 -0.000) 4.329 8.778 ( -2.049 -0.000 0.000) 2.049 8.801 ( 1.886 0.000 -0.000) 1.886 8.857 ( 1.339 0.000 -0.000) 1.339 8.946 ( -1.237 -0.000 0.000) 1.237 8.991 ( 3.684 0.000 -0.000) 3.684 9.087 ( 1.255 0.000 -0.000) 1.255 9.139 ( -3.316 -0.000 0.000) 3.316 9.196 ( -3.843 -0.000 0.000) 3.843 9.247 ( -1.468 -0.000 0.000) 1.468 9.322 ( -0.072 -0.000 0.000) 0.072 9.449 ( 3.203 0.000 -0.000) 3.203 9.451 ( 3.531 0.000 -0.000) 3.531 ======================= Grid point 30 (15/26) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 13.659 0.000 19.513) 23.819 0.760 ( 17.145 0.000 18.320) 25.091 1.317 ( 26.416 0.000 35.091) 43.923 1.517 ( 3.112 -0.000 -17.754) 18.024 1.550 ( 5.642 -0.000 -18.112) 18.971 1.909 ( -6.642 -0.000 0.400) 6.654 2.104 ( 2.190 0.000 4.638) 5.129 2.116 ( 0.859 -0.000 -2.458) 2.604 2.176 ( -7.928 -0.000 -0.902) 7.979 2.252 ( -1.262 0.000 3.174) 3.415 2.312 ( 0.755 0.000 3.921) 3.993 2.324 ( 0.186 0.000 0.981) 0.999 2.430 ( -0.820 0.000 3.261) 3.362 2.436 ( -6.114 -0.000 0.178) 6.117 2.513 ( 0.295 -0.000 -3.877) 3.888 2.557 ( -1.676 -0.000 -0.159) 1.684 2.572 ( -3.756 0.000 1.345) 3.990 2.596 ( 0.903 -0.000 -0.677) 1.128 2.664 ( 2.774 0.000 3.044) 4.119 2.709 ( 1.311 -0.000 -3.376) 3.622 2.746 ( 7.173 -0.000 -5.798) 9.223 2.807 ( 3.694 -0.000 -1.149) 3.869 2.841 ( 7.290 -0.000 -2.665) 7.762 2.885 ( 5.563 -0.000 -4.081) 6.899 2.919 ( 6.354 0.000 -1.068) 6.443 3.007 ( -2.422 -0.000 -5.890) 6.368 3.113 ( 1.502 0.000 2.421) 2.849 3.131 ( 0.632 -0.000 -4.043) 4.092 3.160 ( -0.893 -0.000 -1.182) 1.482 3.215 ( -0.361 -0.000 -7.257) 7.266 3.291 ( 0.475 0.000 6.612) 6.629 3.348 ( 2.053 0.000 2.183) 2.997 3.408 ( 0.731 -0.000 -3.786) 3.856 3.480 ( 3.511 -0.000 -4.562) 5.757 3.592 ( -5.837 -0.000 -2.706) 6.434 3.630 ( -1.273 0.000 2.024) 2.392 3.748 ( -1.958 -0.000 -0.630) 2.057 3.783 ( -3.693 0.000 0.849) 3.789 3.816 ( 0.966 0.000 1.710) 1.964 3.928 ( -2.216 -0.000 0.131) 2.220 3.947 ( -3.372 -0.000 -0.506) 3.410 3.972 ( 1.170 0.000 2.824) 3.057 4.052 ( -0.128 0.000 2.417) 2.420 4.111 ( 3.874 -0.000 -2.580) 4.655 4.169 ( 0.223 0.000 6.909) 6.912 4.241 ( -1.789 0.000 1.684) 2.456 4.265 ( 0.356 0.000 3.226) 3.246 4.444 ( -2.217 -0.000 -3.112) 3.821 4.726 ( 0.666 -0.000 -0.758) 1.009 4.763 ( 1.804 -0.000 -2.189) 2.836 4.892 ( -2.226 -0.000 -0.314) 2.248 4.905 ( -0.499 0.000 0.789) 0.934 5.197 ( 0.143 0.000 0.640) 0.656 5.296 ( 1.692 -0.000 -3.373) 3.774 5.437 ( -3.848 -0.000 -0.708) 3.912 5.501 ( -0.128 0.000 1.515) 1.520 5.520 ( 0.713 -0.000 -1.410) 1.580 5.544 ( -0.214 -0.000 -0.107) 0.239 5.621 ( -1.208 -0.000 -0.086) 1.211 5.661 ( 1.683 -0.000 -1.652) 2.358 5.778 ( -1.527 -0.000 -0.894) 1.770 5.840 ( -0.122 0.000 2.089) 2.092 5.866 ( -1.284 0.000 0.354) 1.332 5.921 ( -3.856 -0.000 0.362) 3.873 5.953 ( -5.244 0.000 1.268) 5.395 6.012 ( 0.169 0.000 0.079) 0.186 6.046 ( 0.500 -0.000 -1.343) 1.432 6.085 ( 0.026 0.000 0.633) 0.633 6.313 ( -7.520 -0.000 1.228) 7.620 6.373 ( -1.897 -0.000 -0.157) 1.904 6.386 ( -4.624 -0.000 -0.173) 4.627 6.464 ( -8.358 -0.000 -2.411) 8.698 6.507 ( -3.563 -0.000 -0.115) 3.565 6.523 ( -3.320 -0.000 -0.447) 3.350 6.626 ( -0.772 0.000 2.045) 2.186 6.687 ( 0.187 0.000 3.117) 3.122 6.717 ( -0.988 0.000 2.195) 2.407 6.762 ( -1.132 0.000 0.447) 1.217 6.857 ( -2.502 -0.000 -0.749) 2.612 6.901 ( -2.917 -0.000 -1.165) 3.141 6.933 ( -2.973 -0.000 -0.331) 2.992 6.952 ( -0.713 -0.000 -2.071) 2.190 7.023 ( 2.074 -0.000 -2.807) 3.490 7.078 ( 2.522 0.000 -0.148) 2.526 7.091 ( 1.439 -0.000 -0.490) 1.520 7.116 ( 4.918 -0.000 -3.358) 5.955 7.258 ( 2.521 0.000 1.571) 2.970 7.334 ( 4.454 0.000 0.229) 4.459 7.411 ( 1.132 0.000 1.085) 1.568 7.449 ( 8.425 0.000 -1.475) 8.553 7.511 ( 4.195 0.000 -0.589) 4.236 7.556 ( 4.185 0.000 3.651) 5.554 7.658 ( 4.006 -0.000 -1.713) 4.357 7.693 ( 6.691 0.000 0.166) 6.693 7.870 ( -2.973 -0.000 -1.489) 3.325 7.929 ( -2.983 0.000 2.240) 3.731 7.985 ( 3.372 0.000 2.692) 4.314 8.013 ( 3.794 0.000 2.083) 4.328 8.070 ( 4.010 -0.000 -1.150) 4.172 8.177 ( 0.844 -0.000 -3.936) 4.026 8.295 ( -0.220 0.000 2.990) 2.998 8.337 ( -0.257 0.000 3.716) 3.725 8.392 ( 3.594 -0.000 -0.912) 3.708 8.511 ( -4.547 0.000 1.424) 4.765 8.565 ( 0.092 0.000 0.805) 0.810 8.673 ( -2.726 -0.000 -3.697) 4.593 8.743 ( -5.210 0.000 2.722) 5.878 8.811 ( -2.229 -0.000 0.227) 2.240 8.834 ( -3.031 -0.000 0.397) 3.057 8.864 ( -3.305 0.000 1.922) 3.823 8.896 ( -2.848 -0.000 0.261) 2.860 8.931 ( -1.927 -0.000 -1.256) 2.300 9.011 ( 2.184 0.000 1.339) 2.561 9.084 ( -0.571 -0.000 -0.472) 0.741 9.101 ( 2.430 -0.000 -1.076) 2.657 9.141 ( 1.763 0.000 -0.162) 1.770 9.188 ( 2.813 -0.000 -2.196) 3.569 9.207 ( 5.330 -0.000 -3.162) 6.197 9.520 ( -3.519 0.000 0.977) 3.653 9.558 ( -4.539 0.000 0.851) 4.618 ======================= Grid point 34 (16/26) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -0.000 10.370 -0.000) 10.370 1.647 ( 0.000 13.796 0.000) 13.796 1.702 ( 0.000 8.090 0.000) 8.090 1.797 ( 0.000 5.394 0.000) 5.394 1.898 ( 0.000 2.627 0.000) 2.627 1.920 ( 0.000 4.452 -0.000) 4.452 2.086 ( 0.000 -1.367 0.000) 1.367 2.096 ( 0.000 -2.089 -0.000) 2.089 2.108 ( -0.000 -2.508 -0.000) 2.508 2.115 ( -0.000 -0.518 0.000) 0.518 2.221 ( 0.000 -4.879 -0.000) 4.879 2.274 ( -0.000 -9.364 0.000) 9.364 2.372 ( 0.000 1.137 0.000) 1.137 2.447 ( 0.000 -4.033 0.000) 4.033 2.515 ( 0.000 3.501 -0.000) 3.501 2.536 ( 0.000 -2.027 -0.000) 2.027 2.615 ( 0.000 -0.607 0.000) 0.607 2.699 ( 0.000 5.721 0.000) 5.721 2.748 ( 0.000 4.752 0.000) 4.752 2.777 ( 0.000 -4.589 -0.000) 4.589 2.890 ( 0.000 0.085 0.000) 0.085 2.901 ( 0.000 1.670 0.000) 1.670 2.942 ( -0.000 7.704 -0.000) 7.704 2.972 ( 0.000 0.404 0.000) 0.404 3.072 ( 0.000 0.510 -0.000) 0.510 3.072 ( -0.000 -3.831 0.000) 3.831 3.143 ( 0.000 -1.666 0.000) 1.666 3.234 ( 0.000 -2.211 -0.000) 2.211 3.285 ( 0.000 3.426 0.000) 3.426 3.310 ( -0.000 3.641 0.000) 3.641 3.399 ( -0.000 2.537 0.000) 2.537 3.411 ( 0.000 2.133 -0.000) 2.133 3.479 ( 0.000 2.429 0.000) 2.429 3.508 ( 0.000 2.006 0.000) 2.006 3.564 ( 0.000 5.943 -0.000) 5.943 3.734 ( 0.000 5.727 0.000) 5.727 3.756 ( 0.000 2.008 -0.000) 2.008 3.788 ( 0.000 0.437 0.000) 0.437 3.844 ( 0.000 -0.251 0.000) 0.251 3.848 ( -0.000 2.503 -0.000) 2.503 3.909 ( 0.000 -1.298 -0.000) 1.298 3.942 ( 0.000 0.493 0.000) 0.493 4.054 ( 0.000 -4.517 -0.000) 4.517 4.081 ( 0.000 -1.874 0.000) 1.874 4.094 ( 0.000 0.199 0.000) 0.199 4.135 ( 0.000 -0.809 0.000) 0.809 4.232 ( 0.000 -4.437 0.000) 4.437 4.315 ( -0.000 -2.452 0.000) 2.452 4.736 ( 0.000 0.483 0.000) 0.483 4.754 ( 0.000 -0.231 0.000) 0.231 4.925 ( 0.000 3.579 0.000) 3.579 4.944 ( 0.000 2.123 0.000) 2.123 5.130 ( -0.000 -3.844 0.000) 3.844 5.136 ( 0.000 -3.007 0.000) 3.007 5.184 ( 0.000 -4.901 0.000) 4.901 5.239 ( 0.000 -8.408 0.000) 8.408 5.488 ( 0.000 -1.914 -0.000) 1.914 5.520 ( 0.000 -2.923 -0.000) 2.923 5.603 ( 0.000 -0.040 0.000) 0.040 5.625 ( 0.000 0.696 0.000) 0.696 5.709 ( 0.000 -4.835 0.000) 4.835 5.739 ( 0.000 -0.762 0.000) 0.762 5.761 ( -0.000 3.403 0.000) 3.403 5.803 ( 0.000 0.076 0.000) 0.076 5.890 ( 0.000 -0.366 0.000) 0.366 5.940 ( 0.000 -2.676 0.000) 2.676 5.953 ( -0.000 -2.014 -0.000) 2.014 6.032 ( 0.000 -6.129 0.000) 6.129 6.052 ( -0.000 -0.123 0.000) 0.123 6.102 ( 0.000 -3.293 0.000) 3.293 6.127 ( -0.000 -4.536 0.000) 4.536 6.137 ( 0.000 -3.727 0.000) 3.727 6.374 ( 0.000 0.837 0.000) 0.837 6.401 ( -0.000 1.408 0.000) 1.408 6.423 ( 0.000 -1.289 -0.000) 1.289 6.547 ( 0.000 -3.439 0.000) 3.439 6.681 ( 0.000 0.826 -0.000) 0.826 6.684 ( -0.000 -1.302 0.000) 1.302 6.794 ( 0.000 -0.722 0.000) 0.722 6.830 ( 0.000 -2.804 -0.000) 2.804 7.038 ( 0.000 3.011 0.000) 3.011 7.045 ( -0.000 1.496 0.000) 1.496 7.099 ( 0.000 0.958 -0.000) 0.958 7.131 ( 0.000 -0.024 0.000) 0.024 7.177 ( 0.000 1.573 0.000) 1.573 7.261 ( 0.000 0.138 0.000) 0.138 7.380 ( 0.000 1.485 -0.000) 1.485 7.467 ( 0.000 -2.323 -0.000) 2.323 7.646 ( 0.000 4.015 0.000) 4.015 7.700 ( 0.000 3.809 0.000) 3.809 7.837 ( 0.000 3.160 0.000) 3.160 7.850 ( -0.000 9.371 -0.000) 9.371 7.939 ( 0.000 2.136 0.000) 2.136 7.997 ( 0.000 11.600 0.000) 11.600 8.049 ( 0.000 3.864 0.000) 3.864 8.063 ( 0.000 0.075 -0.000) 0.075 8.126 ( -0.000 -0.886 0.000) 0.886 8.130 ( 0.000 2.078 -0.000) 2.078 8.230 ( -0.000 -0.177 0.000) 0.177 8.231 ( 0.000 0.417 -0.000) 0.417 8.290 ( 0.000 3.260 -0.000) 3.260 8.314 ( -0.000 2.105 0.000) 2.105 8.409 ( 0.000 -2.986 0.000) 2.986 8.414 ( -0.000 0.746 -0.000) 0.746 8.469 ( 0.000 -2.282 -0.000) 2.282 8.499 ( 0.000 -2.466 0.000) 2.466 8.530 ( 0.000 -4.602 0.000) 4.602 8.567 ( -0.000 -4.931 0.000) 4.931 8.720 ( 0.000 -0.326 0.000) 0.326 8.798 ( 0.000 -1.082 -0.000) 1.082 8.839 ( 0.000 -3.803 0.000) 3.803 8.851 ( 0.000 -1.758 0.000) 1.758 8.906 ( 0.000 -0.082 -0.000) 0.082 8.945 ( 0.000 -2.924 0.000) 2.924 9.167 ( 0.000 -0.136 0.000) 0.136 9.179 ( 0.000 -0.647 -0.000) 0.647 9.312 ( 0.000 1.428 0.000) 1.428 9.355 ( 0.000 0.225 0.000) 0.225 9.365 ( 0.000 -0.030 -0.000) 0.030 9.376 ( 0.000 -1.349 0.000) 1.349 ======================= Grid point 36 (17/26) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 12.327 9.404 -0.000) 15.504 1.500 ( 6.643 17.389 0.000) 18.615 1.533 ( 6.567 -9.748 -0.000) 11.754 1.723 ( 3.034 -7.370 -0.000) 7.970 1.780 ( 6.026 -8.779 -0.000) 10.648 1.833 ( 3.381 -8.726 -0.000) 9.358 2.064 ( -1.028 0.369 0.000) 1.093 2.106 ( 1.672 5.041 0.000) 5.311 2.136 ( -1.419 -2.001 -0.000) 2.453 2.191 ( -3.218 -0.835 0.000) 3.324 2.304 ( 1.481 5.585 0.000) 5.778 2.311 ( 2.269 3.638 0.000) 4.288 2.400 ( 2.438 5.635 0.000) 6.140 2.458 ( -2.995 -0.312 0.000) 3.011 2.515 ( -1.085 -0.431 0.000) 1.168 2.560 ( -2.113 1.407 0.000) 2.539 2.606 ( -3.343 1.748 0.000) 3.773 2.708 ( 0.290 3.163 0.000) 3.176 2.725 ( -2.207 0.886 0.000) 2.378 2.785 ( 0.220 8.261 0.000) 8.264 2.818 ( 0.464 0.300 -0.000) 0.553 2.907 ( -0.805 -3.837 -0.000) 3.921 2.914 ( 0.303 0.962 0.000) 1.008 3.032 ( -0.737 -3.985 -0.000) 4.053 3.051 ( 1.011 -3.756 -0.000) 3.890 3.074 ( 2.547 -5.370 -0.000) 5.943 3.148 ( -0.627 4.053 0.000) 4.102 3.160 ( 7.619 -5.908 -0.000) 9.642 3.214 ( 4.394 -4.645 -0.000) 6.394 3.260 ( 0.635 5.136 0.000) 5.175 3.312 ( 0.085 -5.970 -0.000) 5.970 3.346 ( 4.758 -0.847 -0.000) 4.833 3.436 ( 2.200 -1.313 -0.000) 2.562 3.506 ( -0.608 -3.068 -0.000) 3.128 3.555 ( -0.949 -7.253 -0.000) 7.315 3.579 ( 3.153 1.378 -0.000) 3.441 3.723 ( 2.071 1.335 -0.000) 2.464 3.791 ( 0.912 -2.354 -0.000) 2.525 3.816 ( 0.681 0.290 -0.000) 0.741 3.828 ( 1.336 4.632 0.000) 4.821 3.878 ( 1.668 1.764 0.000) 2.428 3.954 ( 1.352 4.473 0.000) 4.672 4.071 ( -0.894 0.488 0.000) 1.019 4.086 ( 0.552 0.435 -0.000) 0.703 4.159 ( -4.200 -0.075 0.000) 4.200 4.227 ( -3.062 1.342 0.000) 3.344 4.269 ( -2.656 3.984 0.000) 4.789 4.347 ( 0.323 -3.637 -0.000) 3.651 4.733 ( -0.278 -0.024 0.000) 0.279 4.761 ( -0.674 -0.156 0.000) 0.692 4.851 ( 3.637 -1.085 -0.000) 3.796 4.906 ( 1.601 1.038 -0.000) 1.907 5.196 ( -2.583 0.887 0.000) 2.731 5.243 ( -6.260 -0.895 0.000) 6.323 5.283 ( -4.437 -1.318 0.000) 4.629 5.394 ( -6.695 0.621 0.000) 6.724 5.523 ( -1.539 -0.458 0.000) 1.606 5.554 ( -0.737 -1.368 -0.000) 1.554 5.596 ( 0.291 0.241 -0.000) 0.378 5.648 ( 0.065 1.684 0.000) 1.685 5.680 ( 2.917 1.534 -0.000) 3.295 5.713 ( 1.133 -2.251 -0.000) 2.520 5.792 ( -0.863 0.677 0.000) 1.097 5.860 ( -3.306 1.225 0.000) 3.526 5.942 ( -0.260 2.507 0.000) 2.520 5.950 ( -5.189 -0.156 0.000) 5.191 6.032 ( -2.872 -3.016 -0.000) 4.165 6.076 ( -2.605 0.965 0.000) 2.778 6.141 ( -3.456 -0.991 0.000) 3.595 6.168 ( -0.744 -2.938 -0.000) 3.031 6.211 ( -3.495 0.431 0.000) 3.522 6.238 ( -6.454 -0.044 0.000) 6.454 6.384 ( -2.368 0.035 0.000) 2.368 6.437 ( -1.981 1.818 0.000) 2.688 6.459 ( -5.136 -1.577 0.000) 5.373 6.620 ( -3.765 1.918 0.000) 4.226 6.652 ( -1.826 -1.814 0.000) 2.573 6.747 ( -2.024 0.722 0.000) 2.149 6.820 ( -1.066 -0.710 0.000) 1.281 6.850 ( 1.749 0.779 -0.000) 1.914 6.957 ( 3.170 -1.566 -0.000) 3.535 6.998 ( 3.292 2.817 -0.000) 4.333 7.065 ( -1.724 -2.070 -0.000) 2.694 7.145 ( 1.686 0.529 -0.000) 1.767 7.191 ( -0.043 -1.558 -0.000) 1.559 7.248 ( 2.560 3.384 0.000) 4.243 7.277 ( 3.139 -3.329 -0.000) 4.575 7.537 ( -0.392 -0.396 -0.000) 0.558 7.552 ( 6.954 1.968 -0.000) 7.227 7.596 ( 5.225 3.086 -0.000) 6.068 7.688 ( 6.599 -5.608 -0.000) 8.660 7.743 ( 3.377 5.024 0.000) 6.054 7.789 ( 6.392 -0.484 -0.000) 6.410 7.873 ( 5.916 -2.860 -0.000) 6.571 7.977 ( 2.194 1.257 -0.000) 2.528 8.022 ( -1.038 -3.668 -0.000) 3.812 8.080 ( 0.538 3.803 0.000) 3.841 8.151 ( 2.180 -0.044 -0.000) 2.181 8.192 ( 2.848 -1.098 -0.000) 3.052 8.240 ( 1.199 -2.647 -0.000) 2.905 8.261 ( -0.698 -0.042 0.000) 0.699 8.281 ( 1.313 9.662 0.000) 9.751 8.357 ( 2.558 -6.205 -0.000) 6.711 8.470 ( -2.965 1.523 0.000) 3.333 8.509 ( -1.304 -1.179 0.000) 1.758 8.572 ( -1.546 0.878 0.000) 1.778 8.602 ( -2.028 -1.231 0.000) 2.373 8.616 ( -2.962 3.121 0.000) 4.303 8.764 ( -1.516 1.048 0.000) 1.843 8.825 ( -0.724 -3.228 -0.000) 3.308 8.868 ( -1.226 4.288 0.000) 4.460 8.896 ( 0.464 -3.200 -0.000) 3.233 8.925 ( -3.526 -0.173 0.000) 3.530 9.017 ( -3.730 -0.335 0.000) 3.745 9.169 ( -0.469 0.284 0.000) 0.548 9.209 ( -1.706 -1.474 0.000) 2.255 9.285 ( 1.551 1.833 0.000) 2.402 9.355 ( -0.167 -0.292 -0.000) 0.337 9.367 ( -0.947 -0.436 0.000) 1.043 9.404 ( -0.757 -0.301 0.000) 0.814 ======================= Grid point 39 (18/26) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 9.426 -10.026 -0.000) 13.762 1.527 ( 10.026 -9.426 -0.000) 13.762 1.704 ( 8.309 -10.739 -0.000) 13.578 1.704 ( 10.739 -8.309 -0.000) 13.578 1.884 ( -5.022 -3.163 0.000) 5.935 1.884 ( 3.163 5.022 0.000) 5.935 2.006 ( -5.727 -4.434 0.000) 7.243 2.006 ( 4.434 5.727 0.000) 7.243 2.170 ( -4.639 1.050 0.000) 4.757 2.170 ( -1.050 4.639 0.000) 4.757 2.342 ( -6.675 2.635 0.000) 7.176 2.342 ( -2.635 6.675 0.000) 7.176 2.412 ( -3.178 -1.187 0.000) 3.393 2.412 ( 1.187 3.178 0.000) 3.393 2.537 ( -1.720 -1.286 0.000) 2.148 2.537 ( 1.286 1.720 0.000) 2.148 2.669 ( 0.751 -5.604 -0.000) 5.654 2.669 ( 5.604 -0.751 -0.000) 5.654 2.775 ( 2.613 -2.934 0.000) 3.929 2.775 ( 2.934 -2.613 0.000) 3.929 2.854 ( -0.938 -4.524 -0.000) 4.620 2.854 ( 4.524 0.938 -0.000) 4.620 2.956 ( -2.766 -0.704 0.000) 2.854 2.956 ( 0.704 2.766 0.000) 2.854 3.043 ( 3.745 -4.394 -0.000) 5.773 3.043 ( 4.394 -3.745 -0.000) 5.773 3.145 ( 0.425 -1.482 -0.000) 1.542 3.145 ( 1.482 -0.425 -0.000) 1.542 3.276 ( 2.240 -5.494 -0.000) 5.933 3.276 ( 5.494 -2.240 -0.000) 5.933 3.357 ( 1.393 -3.922 -0.000) 4.162 3.357 ( 3.922 -1.393 -0.000) 4.162 3.436 ( -1.542 -0.736 0.000) 1.709 3.436 ( 0.736 1.542 0.000) 1.709 3.631 ( -6.926 -6.280 0.000) 9.350 3.631 ( 6.280 6.926 0.000) 9.350 3.713 ( 0.415 -5.808 -0.000) 5.823 3.713 ( 5.808 -0.415 -0.000) 5.823 3.860 ( -0.413 -2.728 -0.000) 2.759 3.860 ( 2.728 0.413 -0.000) 2.759 3.961 ( -2.497 1.224 0.000) 2.781 3.961 ( -1.224 2.497 0.000) 2.781 4.095 ( -3.584 0.323 0.000) 3.599 4.095 ( -0.323 3.584 0.000) 3.599 4.175 ( -3.664 -1.041 0.000) 3.809 4.175 ( 1.041 3.664 0.000) 3.809 4.281 ( -1.981 1.676 0.000) 2.595 4.281 ( -1.676 1.981 0.000) 2.595 4.746 ( -0.499 -0.252 0.000) 0.559 4.746 ( 0.252 0.499 0.000) 0.559 4.920 ( 0.018 -2.574 -0.000) 2.574 4.920 ( 2.574 -0.018 -0.000) 2.574 5.149 ( -1.984 1.446 0.000) 2.455 5.149 ( -1.446 1.984 0.000) 2.455 5.266 ( -6.926 3.377 0.000) 7.705 5.266 ( -3.377 6.926 0.000) 7.705 5.510 ( -1.393 0.966 0.000) 1.696 5.510 ( -0.966 1.393 0.000) 1.696 5.653 ( -1.409 -1.258 0.000) 1.889 5.653 ( 1.258 1.409 0.000) 1.889 5.732 ( -6.617 0.895 0.000) 6.678 5.732 ( -0.895 6.617 0.000) 6.678 5.803 ( -2.231 -1.839 0.000) 2.891 5.803 ( 1.839 2.231 0.000) 2.891 5.914 ( -2.048 0.167 0.000) 2.054 5.914 ( -0.167 2.048 0.000) 2.054 6.034 ( 0.214 -0.286 0.000) 0.357 6.034 ( 0.286 -0.214 0.000) 0.357 6.066 ( -4.851 2.132 0.000) 5.299 6.066 ( -2.132 4.851 0.000) 5.299 6.178 ( -5.688 3.648 0.000) 6.758 6.178 ( -3.648 5.688 0.000) 6.758 6.378 ( -1.048 -0.602 0.000) 1.209 6.378 ( 0.602 1.048 0.000) 1.209 6.511 ( -2.563 -1.104 0.000) 2.791 6.511 ( 1.104 2.563 0.000) 2.791 6.689 ( -2.987 1.150 0.000) 3.201 6.689 ( -1.150 2.987 0.000) 3.201 6.823 ( -3.270 -0.099 0.000) 3.271 6.823 ( 0.099 3.270 0.000) 3.271 6.994 ( 1.974 -3.582 -0.000) 4.090 6.994 ( 3.582 -1.974 -0.000) 4.090 7.120 ( -0.862 -2.469 0.000) 2.615 7.120 ( 2.469 0.862 0.000) 2.615 7.236 ( 0.269 -2.476 -0.000) 2.490 7.236 ( 2.476 -0.269 -0.000) 2.490 7.414 ( -4.872 -4.368 0.000) 6.544 7.414 ( 4.368 4.872 0.000) 6.544 7.657 ( 3.195 -4.001 -0.000) 5.120 7.657 ( 4.001 -3.195 -0.000) 5.120 7.794 ( 3.947 -8.330 -0.000) 9.217 7.794 ( 8.330 -3.947 -0.000) 9.217 7.909 ( 1.647 -3.616 0.000) 3.973 7.909 ( 3.616 -1.647 0.000) 3.973 7.973 ( 1.121 -7.093 -0.000) 7.181 7.973 ( 7.093 -1.121 -0.000) 7.181 8.120 ( -0.456 -2.796 -0.000) 2.833 8.120 ( 2.796 0.456 -0.000) 2.833 8.207 ( 0.160 -3.447 -0.000) 3.451 8.207 ( 3.447 -0.160 -0.000) 3.451 8.334 ( -0.553 -1.633 0.000) 1.724 8.334 ( 1.633 0.553 0.000) 1.724 8.441 ( -2.431 1.683 0.000) 2.957 8.441 ( -1.683 2.431 0.000) 2.957 8.509 ( -4.450 -0.061 0.000) 4.450 8.509 ( 0.061 4.450 0.000) 4.450 8.588 ( -6.512 2.419 0.000) 6.947 8.588 ( -2.419 6.512 0.000) 6.947 8.781 ( 0.338 -0.504 -0.000) 0.607 8.781 ( 0.504 -0.338 -0.000) 0.607 8.839 ( -3.316 0.821 0.000) 3.416 8.839 ( -0.821 3.316 0.000) 3.416 8.955 ( -3.582 0.675 0.000) 3.645 8.955 ( -0.675 3.582 0.000) 3.645 9.162 ( 0.416 -0.649 0.000) 0.771 9.162 ( 0.649 -0.416 0.000) 0.771 9.314 ( 1.714 -2.156 0.000) 2.754 9.314 ( 2.156 -1.714 0.000) 2.754 9.395 ( -2.835 1.352 0.000) 3.141 9.395 ( -1.352 2.835 0.000) 3.141 ======================= Grid point 44 (19/26) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -11.199 -0.000 0.000) 11.199 1.431 ( -19.050 -0.000 0.000) 19.050 1.468 ( 11.210 0.000 -0.000) 11.210 1.679 ( 4.016 0.000 -0.000) 4.016 1.716 ( 14.377 0.000 -0.000) 14.377 1.803 ( 9.085 0.000 -0.000) 9.085 2.076 ( -0.692 -0.000 0.000) 0.692 2.081 ( -6.728 -0.000 0.000) 6.728 2.155 ( -0.173 -0.000 0.000) 0.173 2.242 ( -0.317 -0.000 0.000) 0.317 2.283 ( -2.790 -0.000 0.000) 2.790 2.283 ( -6.554 -0.000 0.000) 6.554 2.326 ( -3.865 -0.000 0.000) 3.865 2.500 ( -1.951 -0.000 0.000) 1.951 2.539 ( 0.845 0.000 -0.000) 0.845 2.569 ( 0.135 0.000 -0.000) 0.135 2.640 ( -6.645 -0.000 0.000) 6.645 2.728 ( -5.764 -0.000 0.000) 5.764 2.746 ( 4.628 0.000 -0.000) 4.628 2.803 ( -6.421 -0.000 0.000) 6.421 2.811 ( 0.228 0.000 -0.000) 0.228 2.909 ( 1.183 0.000 -0.000) 1.183 2.975 ( 4.331 0.000 -0.000) 4.331 2.991 ( 5.378 0.000 -0.000) 5.378 3.005 ( 9.833 0.000 -0.000) 9.833 3.046 ( 2.406 0.000 -0.000) 2.406 3.095 ( -6.515 -0.000 0.000) 6.515 3.161 ( 0.157 0.000 -0.000) 0.157 3.184 ( 4.114 0.000 -0.000) 4.114 3.219 ( 6.498 0.000 -0.000) 6.498 3.266 ( -0.679 -0.000 0.000) 0.679 3.372 ( 2.850 0.000 -0.000) 2.850 3.373 ( -1.884 -0.000 0.000) 1.884 3.510 ( 3.626 0.000 -0.000) 3.626 3.524 ( 6.174 0.000 -0.000) 6.174 3.625 ( -4.746 -0.000 0.000) 4.746 3.681 ( 1.817 0.000 -0.000) 1.817 3.774 ( 2.946 0.000 -0.000) 2.946 3.812 ( -5.343 -0.000 0.000) 5.343 3.820 ( 1.543 0.000 -0.000) 1.543 3.859 ( -2.588 -0.000 0.000) 2.588 3.939 ( -5.589 -0.000 0.000) 5.589 4.075 ( 0.119 0.000 -0.000) 0.119 4.078 ( -1.563 -0.000 0.000) 1.563 4.209 ( 0.540 0.000 -0.000) 0.540 4.260 ( -1.802 -0.000 0.000) 1.802 4.296 ( -3.880 -0.000 0.000) 3.880 4.337 ( 4.419 0.000 -0.000) 4.419 4.739 ( -0.341 -0.000 0.000) 0.341 4.789 ( 0.580 0.000 0.000) 0.580 4.789 ( 1.035 0.000 0.000) 1.035 4.888 ( -0.981 -0.000 0.000) 0.981 5.223 ( -1.345 -0.000 0.000) 1.345 5.325 ( 2.051 0.000 -0.000) 2.051 5.329 ( 2.263 0.000 -0.000) 2.263 5.492 ( -0.533 -0.000 0.000) 0.533 5.507 ( -2.603 -0.000 0.000) 2.603 5.563 ( 0.741 0.000 -0.000) 0.741 5.600 ( 3.686 0.000 -0.000) 3.686 5.625 ( -1.575 -0.000 0.000) 1.575 5.666 ( -1.898 -0.000 0.000) 1.898 5.685 ( 1.808 0.000 -0.000) 1.808 5.808 ( -0.071 -0.000 0.000) 0.071 5.876 ( -1.617 -0.000 0.000) 1.617 5.937 ( -2.915 -0.000 0.000) 2.915 6.040 ( 3.967 0.000 -0.000) 3.967 6.057 ( -1.694 -0.000 0.000) 1.694 6.130 ( 0.830 0.000 -0.000) 0.830 6.157 ( 2.626 0.000 -0.000) 2.626 6.182 ( -0.300 -0.000 0.000) 0.300 6.213 ( -0.039 -0.000 0.000) 0.039 6.348 ( -0.935 -0.000 0.000) 0.935 6.426 ( -1.011 -0.000 0.000) 1.011 6.440 ( -0.079 -0.000 0.000) 0.079 6.555 ( 1.455 0.000 -0.000) 1.455 6.653 ( -1.180 -0.000 0.000) 1.180 6.742 ( -0.517 -0.000 0.000) 0.517 6.767 ( -0.041 -0.000 0.000) 0.041 6.790 ( 1.138 0.000 -0.000) 1.138 6.808 ( -1.229 -0.000 0.000) 1.229 6.912 ( 0.126 0.000 -0.000) 0.126 6.951 ( -0.124 -0.000 0.000) 0.124 7.099 ( -0.709 -0.000 0.000) 0.709 7.114 ( -0.121 -0.000 0.000) 0.121 7.203 ( 6.287 0.000 -0.000) 6.287 7.214 ( -0.115 -0.000 0.000) 0.115 7.248 ( -1.802 -0.000 0.000) 1.802 7.458 ( 1.793 0.000 -0.000) 1.793 7.499 ( -4.616 -0.000 0.000) 4.616 7.525 ( 1.136 0.000 -0.000) 1.136 7.657 ( 4.664 0.000 -0.000) 4.664 7.693 ( -6.409 -0.000 0.000) 6.409 7.738 ( 0.194 0.000 -0.000) 0.194 7.804 ( 2.881 0.000 -0.000) 2.881 7.952 ( -2.206 -0.000 0.000) 2.206 8.038 ( 2.083 0.000 -0.000) 2.083 8.082 ( -2.701 -0.000 0.000) 2.701 8.133 ( -6.510 -0.000 0.000) 6.510 8.139 ( 2.938 0.000 -0.000) 2.938 8.232 ( 5.120 0.000 -0.000) 5.120 8.267 ( -11.077 -0.000 0.000) 11.077 8.271 ( 2.909 0.000 -0.000) 2.909 8.330 ( 8.020 0.000 -0.000) 8.020 8.502 ( -3.583 -0.000 0.000) 3.583 8.520 ( 1.272 0.000 -0.000) 1.272 8.570 ( -1.308 -0.000 0.000) 1.308 8.633 ( 2.632 0.000 -0.000) 2.632 8.652 ( -3.944 -0.000 0.000) 3.944 8.780 ( 0.447 0.000 -0.000) 0.447 8.825 ( 1.441 0.000 -0.000) 1.441 8.876 ( -5.807 -0.000 0.000) 5.807 8.890 ( 5.480 0.000 -0.000) 5.480 8.969 ( -0.162 -0.000 0.000) 0.162 9.061 ( 0.669 0.000 -0.000) 0.669 9.174 ( -0.390 -0.000 0.000) 0.390 9.240 ( 1.364 0.000 -0.000) 1.364 9.256 ( -0.185 -0.000 0.000) 0.185 9.359 ( -0.934 -0.000 0.000) 0.934 9.379 ( 1.799 0.000 -0.000) 1.799 9.413 ( -0.955 -0.000 0.000) 0.955 ======================= Grid point 45 (20/26) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 0.000 0.000 26.290) 26.290 0.540 ( 0.000 0.000 26.290) 26.290 1.011 ( 0.000 0.000 49.197) 49.197 1.487 ( -0.000 -0.000 -20.591) 20.591 1.487 ( -0.000 -0.000 -20.591) 20.591 2.040 ( 0.000 0.000 0.369) 0.369 2.079 ( 0.000 0.000 5.233) 5.233 2.079 ( 0.000 0.000 5.233) 5.233 2.123 ( -0.000 -0.000 -3.271) 3.271 2.303 ( 0.000 0.000 2.542) 2.542 2.356 ( 0.000 0.000 5.595) 5.595 2.356 ( 0.000 0.000 5.595) 5.595 2.433 ( 0.000 0.000 0.009) 0.009 2.533 ( -0.000 -0.000 -0.529) 0.529 2.551 ( -0.000 -0.000 -2.285) 2.285 2.551 ( -0.000 -0.000 -2.285) 2.285 2.563 ( -0.000 -0.000 -2.151) 2.151 2.572 ( -0.000 -0.000 -11.306) 11.306 2.600 ( 0.000 0.000 0.294) 0.294 2.735 ( -0.000 -0.000 -1.966) 1.966 2.735 ( -0.000 -0.000 -1.966) 1.966 2.762 ( -0.000 -0.000 -0.693) 0.693 2.762 ( -0.000 -0.000 -0.693) 0.693 2.797 ( 0.000 0.000 6.854) 6.854 2.801 ( -0.000 -0.000 -14.529) 14.529 3.052 ( -0.000 -0.000 -6.400) 6.400 3.089 ( 0.000 0.000 2.073) 2.073 3.089 ( 0.000 0.000 2.073) 2.073 3.217 ( -0.000 -0.000 -2.426) 2.426 3.247 ( -0.000 -0.000 -10.587) 10.587 3.281 ( 0.000 0.000 8.177) 8.177 3.281 ( 0.000 0.000 8.177) 8.177 3.419 ( -0.000 -0.000 -5.883) 5.883 3.419 ( -0.000 -0.000 -5.883) 5.883 3.642 ( 0.000 0.000 2.729) 2.729 3.718 ( -0.000 -0.000 -4.698) 4.698 3.757 ( -0.000 -0.000 -0.748) 0.748 3.757 ( -0.000 -0.000 -0.748) 0.748 3.832 ( 0.000 0.000 4.810) 4.810 3.960 ( 0.000 0.000 6.709) 6.709 3.979 ( -0.000 -0.000 -3.608) 3.608 3.979 ( -0.000 -0.000 -3.608) 3.608 4.026 ( 0.000 0.000 2.118) 2.118 4.088 ( -0.000 -0.000 -4.235) 4.235 4.167 ( 0.000 0.000 9.800) 9.800 4.250 ( 0.000 0.000 3.693) 3.693 4.250 ( 0.000 0.000 3.693) 3.693 4.470 ( -0.000 -0.000 -3.499) 3.499 4.718 ( -0.000 -0.000 -1.077) 1.077 4.718 ( -0.000 -0.000 -1.077) 1.077 4.910 ( 0.000 0.000 0.394) 0.394 4.910 ( 0.000 0.000 0.394) 0.394 5.197 ( 0.000 0.000 0.880) 0.880 5.288 ( -0.000 -0.000 -2.492) 2.492 5.489 ( -0.000 -0.000 -0.508) 0.508 5.489 ( -0.000 -0.000 -0.508) 0.508 5.494 ( 0.000 0.000 2.569) 2.569 5.554 ( 0.000 0.000 0.110) 0.110 5.630 ( 0.000 0.000 0.044) 0.044 5.630 ( 0.000 0.000 0.044) 0.044 5.780 ( 0.000 0.000 1.131) 1.131 5.869 ( 0.000 0.000 1.775) 1.775 5.869 ( 0.000 0.000 1.775) 1.775 5.922 ( -0.000 -0.000 -4.553) 4.553 6.011 ( 0.000 0.000 0.560) 0.560 6.011 ( 0.000 0.000 0.560) 0.560 6.087 ( 0.000 0.000 1.804) 1.804 6.087 ( 0.000 0.000 1.804) 1.804 6.390 ( 0.000 0.000 0.400) 0.400 6.390 ( 0.000 0.000 0.400) 0.400 6.520 ( -0.000 -0.000 -2.916) 2.916 6.520 ( -0.000 -0.000 -2.916) 2.916 6.531 ( 0.000 0.000 1.216) 1.216 6.571 ( -0.000 -0.000 -0.720) 0.720 6.585 ( 0.000 0.000 4.638) 4.638 6.739 ( 0.000 0.000 1.079) 1.079 6.744 ( 0.000 0.000 2.973) 2.973 6.744 ( 0.000 0.000 2.973) 2.973 6.902 ( -0.000 -0.000 -1.437) 1.437 6.963 ( -0.000 -0.000 -5.620) 5.620 6.979 ( 0.000 0.000 1.429) 1.429 6.995 ( -0.000 -0.000 -2.602) 2.602 6.995 ( -0.000 -0.000 -2.602) 2.602 7.041 ( -0.000 -0.000 -1.434) 1.434 7.041 ( -0.000 -0.000 -1.434) 1.434 7.054 ( -0.000 -0.000 -1.611) 1.611 7.177 ( 0.000 0.000 2.079) 2.079 7.266 ( -0.000 -0.000 -0.406) 0.406 7.374 ( -0.000 -0.000 -1.129) 1.129 7.413 ( -0.000 -0.000 -2.510) 2.510 7.470 ( 0.000 0.000 4.248) 4.248 7.470 ( 0.000 0.000 4.248) 4.248 7.630 ( -0.000 -0.000 -1.200) 1.200 7.630 ( -0.000 -0.000 -1.200) 1.200 7.916 ( 0.000 0.000 2.821) 2.821 7.929 ( 0.000 0.000 1.130) 1.130 7.966 ( 0.000 0.000 3.800) 3.800 8.007 ( -0.000 -0.000 -3.793) 3.793 8.007 ( -0.000 -0.000 -3.793) 3.793 8.167 ( -0.000 -0.000 -3.588) 3.588 8.278 ( 0.000 0.000 3.755) 3.755 8.334 ( 0.000 0.000 3.603) 3.603 8.355 ( -0.000 -0.000 -0.853) 0.853 8.559 ( -0.000 -0.000 -0.510) 0.510 8.609 ( -0.000 -0.000 -6.493) 6.493 8.711 ( -0.000 -0.000 -5.524) 5.524 8.828 ( 0.000 0.000 2.355) 2.355 8.828 ( 0.000 0.000 2.355) 2.355 8.880 ( 0.000 0.000 3.656) 3.656 8.916 ( 0.000 0.000 2.735) 2.735 8.924 ( -0.000 -0.000 -0.468) 0.468 8.924 ( -0.000 -0.000 -0.468) 0.468 8.959 ( 0.000 0.000 1.141) 1.141 9.033 ( -0.000 -0.000 -1.655) 1.655 9.090 ( 0.000 0.000 0.210) 0.210 9.137 ( 0.000 0.000 0.853) 0.853 9.137 ( 0.000 0.000 0.853) 0.853 9.152 ( -0.000 -0.000 -1.933) 1.933 9.557 ( 0.000 0.000 1.409) 1.409 9.627 ( -0.000 -0.000 -1.452) 1.452 ======================= Grid point 51 (21/26) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -2.166 -2.166 0.000) 3.064 1.804 ( 2.166 2.166 0.000) 3.064 1.836 ( -1.338 -1.338 0.000) 1.893 1.836 ( 1.338 1.338 0.000) 1.893 1.945 ( -1.372 -1.372 -0.000) 1.940 1.945 ( 1.372 1.372 -0.000) 1.940 2.054 ( -0.112 -0.112 0.000) 0.159 2.054 ( 0.112 0.112 0.000) 0.159 2.098 ( -0.413 -0.413 -0.000) 0.584 2.098 ( 0.413 0.413 -0.000) 0.584 2.138 ( -0.099 -0.099 0.000) 0.140 2.138 ( 0.099 0.099 0.000) 0.140 2.384 ( -0.848 -0.848 0.000) 1.200 2.384 ( 0.848 0.848 0.000) 1.200 2.546 ( -0.876 -0.876 -0.000) 1.239 2.546 ( 0.876 0.876 -0.000) 1.239 2.661 ( -3.904 -3.904 0.000) 5.521 2.661 ( 3.904 3.904 0.000) 5.521 2.800 ( -1.571 -1.571 0.000) 2.221 2.800 ( 1.571 1.571 0.000) 2.221 2.909 ( -1.064 -1.064 0.000) 1.505 2.909 ( 1.064 1.064 0.000) 1.505 2.996 ( -1.876 -1.876 -0.000) 2.652 2.996 ( 1.876 1.876 -0.000) 2.652 3.065 ( -1.174 -1.174 -0.000) 1.661 3.065 ( 1.174 1.174 -0.000) 1.661 3.141 ( -3.078 -3.078 0.000) 4.353 3.141 ( 3.078 3.078 0.000) 4.353 3.351 ( -1.308 -1.308 0.000) 1.850 3.351 ( 1.308 1.308 0.000) 1.850 3.403 ( -1.278 -1.278 -0.000) 1.807 3.403 ( 1.278 1.278 -0.000) 1.807 3.561 ( -0.132 -0.132 0.000) 0.186 3.561 ( 0.132 0.132 0.000) 0.186 3.681 ( -4.477 -4.477 -0.000) 6.331 3.681 ( 4.477 4.477 -0.000) 6.331 3.802 ( -0.667 -0.667 0.000) 0.943 3.802 ( 0.667 0.667 0.000) 0.943 3.838 ( -0.187 -0.187 0.000) 0.264 3.838 ( 0.187 0.187 0.000) 0.264 3.960 ( -2.323 -2.323 0.000) 3.285 3.960 ( 2.323 2.323 0.000) 3.285 3.998 ( -0.737 -0.737 0.000) 1.042 3.998 ( 0.737 0.737 0.000) 1.042 4.124 ( -1.614 -1.614 -0.000) 2.283 4.124 ( 1.614 1.614 -0.000) 2.283 4.231 ( -3.336 -3.336 0.000) 4.717 4.231 ( 3.336 3.336 0.000) 4.717 4.747 ( -0.332 -0.332 0.000) 0.469 4.747 ( 0.332 0.332 0.000) 0.469 4.973 ( -0.216 -0.216 0.000) 0.306 4.973 ( 0.216 0.216 0.000) 0.306 5.107 ( -0.142 -0.142 0.000) 0.201 5.107 ( 0.142 0.142 0.000) 0.201 5.120 ( -1.198 -1.198 0.000) 1.694 5.120 ( 1.198 1.198 -0.000) 1.694 5.474 ( -0.633 -0.633 -0.000) 0.895 5.474 ( 0.633 0.633 -0.000) 0.895 5.613 ( -0.777 -0.777 0.000) 1.099 5.613 ( 0.777 0.777 0.000) 1.099 5.693 ( -1.540 -1.540 0.000) 2.177 5.693 ( 1.540 1.540 0.000) 2.177 5.814 ( -0.240 -0.240 0.000) 0.340 5.814 ( 0.240 0.240 0.000) 0.340 5.910 ( -1.570 -1.570 0.000) 2.220 5.910 ( 1.570 1.570 0.000) 2.220 5.926 ( -0.898 -0.898 0.000) 1.269 5.926 ( 0.898 0.898 -0.000) 1.269 6.068 ( -0.729 -0.729 0.000) 1.032 6.068 ( 0.729 0.729 0.000) 1.032 6.084 ( -0.383 -0.383 0.000) 0.542 6.084 ( 0.383 0.383 0.000) 0.542 6.398 ( -0.962 -0.962 0.000) 1.360 6.398 ( 0.962 0.962 0.000) 1.360 6.466 ( -2.785 -2.785 -0.000) 3.939 6.466 ( 2.785 2.785 -0.000) 3.939 6.686 ( -0.391 -0.391 0.000) 0.554 6.686 ( 0.391 0.391 0.000) 0.554 6.789 ( -0.671 -0.671 -0.000) 0.950 6.789 ( 0.671 0.671 -0.000) 0.950 7.062 ( -0.303 -0.303 0.000) 0.428 7.062 ( 0.303 0.303 0.000) 0.428 7.122 ( -0.330 -0.330 -0.000) 0.467 7.122 ( 0.330 0.330 -0.000) 0.467 7.230 ( -1.846 -1.846 0.000) 2.611 7.230 ( 1.846 1.846 0.000) 2.611 7.413 ( -1.508 -1.508 -0.000) 2.133 7.413 ( 1.508 1.508 -0.000) 2.133 7.712 ( -1.370 -1.370 0.000) 1.937 7.712 ( 1.370 1.370 0.000) 1.937 7.922 ( -2.371 -2.371 0.000) 3.353 7.922 ( 2.371 2.371 0.000) 3.353 8.027 ( -4.307 -4.307 0.000) 6.090 8.027 ( 4.307 4.307 0.000) 6.090 8.062 ( -0.300 -0.300 -0.000) 0.424 8.062 ( 0.300 0.300 -0.000) 0.424 8.199 ( -1.815 -1.815 0.000) 2.567 8.199 ( 1.815 1.815 0.000) 2.567 8.208 ( -0.015 -0.015 -0.000) 0.021 8.208 ( 0.015 0.015 -0.000) 0.021 8.355 ( -2.039 -2.039 -0.000) 2.883 8.355 ( 2.039 2.039 -0.000) 2.883 8.356 ( -1.970 -1.970 0.000) 2.786 8.356 ( 1.970 1.970 0.000) 2.786 8.474 ( -0.338 -0.338 -0.000) 0.478 8.474 ( 0.338 0.338 -0.000) 0.478 8.479 ( -0.504 -0.504 0.000) 0.713 8.479 ( 0.504 0.504 0.000) 0.713 8.751 ( -2.319 -2.319 0.000) 3.279 8.751 ( 2.319 2.319 0.000) 3.279 8.816 ( -0.986 -0.986 0.000) 1.395 8.816 ( 0.986 0.986 0.000) 1.395 8.910 ( -0.488 -0.488 0.000) 0.690 8.910 ( 0.488 0.488 0.000) 0.690 9.171 ( -0.205 -0.205 0.000) 0.290 9.171 ( 0.205 0.205 0.000) 0.290 9.342 ( -1.020 -1.020 0.000) 1.442 9.342 ( 1.020 1.020 0.000) 1.442 9.364 ( -0.095 -0.095 -0.000) 0.134 9.364 ( 0.095 0.095 0.000) 0.134 ======================= Grid point 55 (22/26) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 8.441 -10.120 -0.000) 13.178 1.359 ( 7.810 -7.030 -0.000) 10.507 1.480 ( 8.206 -11.757 -0.000) 14.338 1.555 ( 6.942 -12.199 -0.000) 14.036 1.796 ( 3.746 6.821 0.000) 7.782 1.878 ( 3.092 12.267 0.000) 12.651 2.030 ( -5.259 -3.866 0.000) 6.528 2.114 ( -2.911 0.036 0.000) 2.911 2.186 ( -1.843 3.042 0.000) 3.556 2.246 ( -1.179 5.964 0.000) 6.080 2.346 ( 4.264 0.388 -0.000) 4.282 2.391 ( -1.582 2.279 0.000) 2.774 2.446 ( -0.392 -1.122 -0.000) 1.189 2.468 ( 4.675 -0.414 -0.000) 4.694 2.501 ( -4.364 -2.904 0.000) 5.241 2.533 ( 1.052 -5.951 -0.000) 6.043 2.577 ( 0.304 -0.280 -0.000) 0.413 2.665 ( 6.345 -6.196 -0.000) 8.868 2.672 ( -0.959 -6.302 -0.000) 6.374 2.734 ( -0.088 -5.414 -0.000) 5.414 2.792 ( -0.077 -2.667 -0.000) 2.668 2.866 ( 0.399 -5.842 -0.000) 5.856 2.923 ( 3.016 -0.010 -0.000) 3.016 2.966 ( 2.911 -1.873 -0.000) 3.462 3.001 ( -1.926 2.402 0.000) 3.079 3.029 ( 0.306 -0.385 -0.000) 0.492 3.076 ( 2.936 -1.861 -0.000) 3.476 3.129 ( 1.067 -4.403 -0.000) 4.530 3.202 ( 4.093 -3.584 -0.000) 5.441 3.222 ( -0.026 -1.929 -0.000) 1.929 3.316 ( 2.150 1.483 -0.000) 2.612 3.359 ( -2.580 1.154 0.000) 2.826 3.407 ( 2.407 -1.272 -0.000) 2.722 3.460 ( 1.180 1.812 0.000) 2.162 3.565 ( 2.603 4.312 0.000) 5.037 3.589 ( 0.658 1.213 0.000) 1.380 3.705 ( 0.443 -2.855 -0.000) 2.889 3.730 ( -0.735 -1.681 -0.000) 1.835 3.827 ( -0.025 1.334 0.000) 1.334 3.865 ( 0.138 -1.382 -0.000) 1.389 3.945 ( 2.235 4.101 0.000) 4.670 4.001 ( -1.378 0.470 0.000) 1.456 4.080 ( 1.172 -0.516 -0.000) 1.281 4.148 ( 0.053 5.552 0.000) 5.552 4.175 ( -3.326 -0.591 0.000) 3.378 4.238 ( -2.282 0.043 0.000) 2.283 4.300 ( 0.390 0.363 -0.000) 0.533 4.327 ( -2.138 1.484 0.000) 2.603 4.737 ( 0.392 0.236 -0.000) 0.458 4.760 ( -0.713 -0.242 0.000) 0.753 4.860 ( 2.937 1.860 -0.000) 3.476 4.916 ( 0.586 -0.184 -0.000) 0.614 5.194 ( -2.649 -0.413 0.000) 2.681 5.222 ( -4.580 -1.029 0.000) 4.695 5.322 ( -1.926 4.674 0.000) 5.055 5.417 ( -6.956 1.139 0.000) 7.049 5.525 ( -0.480 0.442 0.000) 0.652 5.537 ( -1.040 -0.200 0.000) 1.059 5.615 ( 1.954 1.455 -0.000) 2.436 5.674 ( -0.298 -1.263 -0.000) 1.298 5.731 ( 2.722 4.889 0.000) 5.596 5.754 ( 0.723 5.727 0.000) 5.773 5.828 ( -1.262 3.085 0.000) 3.333 5.889 ( -3.716 1.677 0.000) 4.077 5.950 ( -4.335 0.331 0.000) 4.347 5.962 ( -3.378 -1.658 0.000) 3.763 6.011 ( 0.507 -0.814 -0.000) 0.959 6.053 ( -1.964 -2.921 -0.000) 3.520 6.121 ( -2.406 4.602 0.000) 5.193 6.206 ( -6.255 4.656 0.000) 7.798 6.276 ( -6.519 4.766 0.000) 8.076 6.282 ( -2.130 4.589 0.000) 5.059 6.386 ( -1.981 0.295 0.000) 2.003 6.442 ( -5.708 -0.089 0.000) 5.708 6.505 ( -1.727 4.814 0.000) 5.114 6.609 ( -6.175 -0.534 0.000) 6.198 6.694 ( -0.639 3.951 0.000) 4.002 6.770 ( -2.553 1.239 0.000) 2.838 6.818 ( 0.196 0.252 0.000) 0.319 6.864 ( 0.134 -0.062 -0.000) 0.148 6.917 ( 3.407 -1.580 -0.000) 3.755 6.996 ( -2.700 -4.097 -0.000) 4.907 7.048 ( 4.535 1.540 -0.000) 4.789 7.128 ( 0.863 -1.817 -0.000) 2.012 7.162 ( 3.915 -0.909 -0.000) 4.020 7.208 ( 2.863 -3.653 -0.000) 4.641 7.326 ( 3.736 3.432 -0.000) 5.073 7.476 ( 2.756 -3.898 -0.000) 4.774 7.526 ( 2.456 -6.042 -0.000) 6.522 7.603 ( 7.058 -0.771 -0.000) 7.100 7.618 ( 2.462 -3.646 -0.000) 4.400 7.733 ( 7.791 -3.030 -0.000) 8.360 7.757 ( 3.069 -4.916 -0.000) 5.796 7.828 ( 5.484 -2.253 -0.000) 5.928 7.951 ( -1.276 -3.903 -0.000) 4.107 7.961 ( 0.505 -5.510 -0.000) 5.533 8.042 ( 2.153 0.151 -0.000) 2.158 8.127 ( 1.154 -2.434 -0.000) 2.694 8.152 ( 1.326 -2.127 -0.000) 2.507 8.189 ( 1.778 -3.723 -0.000) 4.126 8.288 ( 1.610 3.293 0.000) 3.665 8.339 ( 1.839 2.798 0.000) 3.348 8.418 ( 0.938 2.257 0.000) 2.445 8.506 ( -0.991 2.298 0.000) 2.503 8.540 ( -3.369 2.111 0.000) 3.976 8.577 ( -2.329 -0.156 0.000) 2.334 8.650 ( -3.248 6.263 0.000) 7.055 8.699 ( -3.831 2.858 0.000) 4.779 8.756 ( 1.197 0.153 -0.000) 1.207 8.781 ( -0.693 0.181 0.000) 0.716 8.865 ( 0.063 0.238 0.000) 0.246 8.915 ( -3.049 1.545 0.000) 3.419 8.970 ( -1.095 3.546 0.000) 3.711 9.024 ( -3.443 0.562 0.000) 3.488 9.155 ( -0.171 -1.553 -0.000) 1.562 9.168 ( -1.024 -2.710 -0.000) 2.897 9.259 ( 2.838 -2.537 -0.000) 3.807 9.291 ( 0.831 -3.944 -0.000) 4.030 9.425 ( -1.539 4.157 0.000) 4.432 9.450 ( -2.438 3.180 0.000) 4.007 ======================= Grid point 61 (23/26) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 11.038 0.000 -0.000) 11.038 1.258 ( 4.446 0.000 -0.000) 4.446 1.406 ( 15.488 0.000 -0.000) 15.488 1.477 ( 11.576 0.000 -0.000) 11.576 1.755 ( -6.901 -0.000 0.000) 6.901 1.844 ( -14.214 -0.000 0.000) 14.214 2.118 ( 1.699 0.000 -0.000) 1.699 2.141 ( -5.821 -0.000 0.000) 5.821 2.215 ( 2.904 0.000 -0.000) 2.904 2.248 ( -8.965 -0.000 0.000) 8.965 2.264 ( 2.551 0.000 -0.000) 2.551 2.366 ( 3.156 0.000 -0.000) 3.156 2.415 ( -0.831 -0.000 0.000) 0.831 2.474 ( 7.249 0.000 -0.000) 7.249 2.518 ( 6.340 0.000 -0.000) 6.340 2.556 ( 5.355 0.000 -0.000) 5.355 2.560 ( 4.424 0.000 -0.000) 4.424 2.587 ( -1.247 -0.000 0.000) 1.247 2.711 ( 8.779 0.000 -0.000) 8.779 2.763 ( -1.568 -0.000 0.000) 1.568 2.829 ( 4.786 0.000 -0.000) 4.786 2.844 ( 3.147 0.000 -0.000) 3.147 2.866 ( 3.826 0.000 -0.000) 3.826 2.958 ( 2.066 0.000 -0.000) 2.066 2.963 ( 1.800 0.000 -0.000) 1.800 3.020 ( 1.100 0.000 -0.000) 1.100 3.078 ( 1.649 0.000 -0.000) 1.649 3.124 ( 0.516 0.000 -0.000) 0.516 3.150 ( 1.974 0.000 -0.000) 1.974 3.234 ( 3.027 0.000 -0.000) 3.027 3.279 ( -6.488 -0.000 0.000) 6.488 3.387 ( 5.071 0.000 -0.000) 5.071 3.411 ( -4.682 -0.000 0.000) 4.682 3.415 ( -2.426 -0.000 0.000) 2.426 3.517 ( -2.865 -0.000 0.000) 2.865 3.640 ( 1.704 0.000 -0.000) 1.704 3.671 ( 0.294 0.000 -0.000) 0.294 3.730 ( 0.174 0.000 -0.000) 0.174 3.844 ( -3.512 -0.000 0.000) 3.512 3.866 ( 0.829 0.000 -0.000) 0.829 3.898 ( -3.284 -0.000 0.000) 3.284 4.017 ( -1.389 -0.000 0.000) 1.389 4.070 ( 2.269 0.000 -0.000) 2.269 4.147 ( -6.052 -0.000 0.000) 6.052 4.220 ( 2.586 0.000 -0.000) 2.586 4.262 ( -0.861 -0.000 0.000) 0.861 4.287 ( -0.978 -0.000 0.000) 0.978 4.349 ( -1.246 -0.000 0.000) 1.246 4.733 ( 0.980 0.000 -0.000) 0.980 4.769 ( 0.350 0.000 -0.000) 0.350 4.826 ( -3.062 -0.000 0.000) 3.062 4.906 ( -0.768 -0.000 0.000) 0.768 5.227 ( 1.173 0.000 -0.000) 1.173 5.282 ( 2.318 0.000 -0.000) 2.318 5.339 ( -3.602 -0.000 0.000) 3.602 5.506 ( -0.305 -0.000 0.000) 0.305 5.537 ( -0.544 -0.000 0.000) 0.544 5.543 ( 1.491 0.000 -0.000) 1.491 5.581 ( -1.692 -0.000 0.000) 1.692 5.673 ( 0.357 0.000 -0.000) 0.357 5.682 ( -4.095 -0.000 0.000) 4.095 5.755 ( -6.665 -0.000 0.000) 6.665 5.843 ( -3.860 -0.000 0.000) 3.860 5.905 ( -1.147 -0.000 0.000) 1.147 5.979 ( 3.145 0.000 -0.000) 3.145 5.994 ( -1.627 -0.000 0.000) 1.627 6.054 ( 4.401 0.000 -0.000) 4.401 6.087 ( -0.449 -0.000 0.000) 0.449 6.147 ( -5.681 -0.000 0.000) 5.681 6.269 ( -7.423 -0.000 0.000) 7.423 6.281 ( -4.455 -0.000 0.000) 4.455 6.367 ( -0.966 -0.000 0.000) 0.966 6.460 ( -1.594 -0.000 0.000) 1.594 6.468 ( -2.400 -0.000 0.000) 2.400 6.552 ( -2.253 -0.000 0.000) 2.253 6.686 ( -1.894 -0.000 0.000) 1.894 6.767 ( -1.557 -0.000 0.000) 1.557 6.779 ( -1.296 -0.000 0.000) 1.296 6.786 ( -0.980 -0.000 0.000) 0.980 6.837 ( -0.781 -0.000 0.000) 0.781 6.905 ( -0.043 -0.000 0.000) 0.043 6.952 ( 0.443 0.000 -0.000) 0.443 7.055 ( 6.812 0.000 -0.000) 6.812 7.108 ( 1.039 0.000 -0.000) 1.039 7.108 ( 0.145 0.000 -0.000) 0.145 7.171 ( 3.236 0.000 -0.000) 3.236 7.289 ( -1.365 -0.000 0.000) 1.365 7.396 ( 3.608 0.000 -0.000) 3.608 7.503 ( 0.682 0.000 -0.000) 0.682 7.550 ( 5.355 0.000 -0.000) 5.355 7.595 ( -2.636 -0.000 0.000) 2.636 7.633 ( 8.774 0.000 -0.000) 8.774 7.743 ( 3.167 0.000 -0.000) 3.167 7.757 ( 1.359 0.000 -0.000) 1.359 7.952 ( 1.620 0.000 -0.000) 1.620 7.960 ( 11.519 0.000 -0.000) 11.519 8.036 ( -2.147 -0.000 0.000) 2.147 8.106 ( 1.642 0.000 -0.000) 1.642 8.151 ( 4.799 0.000 -0.000) 4.799 8.157 ( 3.232 0.000 -0.000) 3.232 8.281 ( -2.665 -0.000 0.000) 2.665 8.299 ( -6.454 -0.000 0.000) 6.454 8.413 ( -2.013 -0.000 0.000) 2.013 8.505 ( 0.210 0.000 -0.000) 0.210 8.593 ( -1.975 -0.000 0.000) 1.975 8.595 ( -0.582 -0.000 0.000) 0.582 8.677 ( -8.542 -0.000 0.000) 8.542 8.742 ( -4.430 -0.000 0.000) 4.430 8.746 ( 1.422 0.000 -0.000) 1.422 8.803 ( 0.062 0.000 -0.000) 0.062 8.842 ( -1.223 -0.000 0.000) 1.223 8.943 ( 1.605 0.000 -0.000) 1.605 8.985 ( -4.428 -0.000 0.000) 4.428 9.069 ( -0.664 -0.000 0.000) 0.664 9.158 ( 2.107 0.000 -0.000) 2.107 9.201 ( 4.349 0.000 -0.000) 4.349 9.208 ( 1.883 0.000 -0.000) 1.883 9.283 ( 4.498 0.000 -0.000) 4.498 9.443 ( -4.296 -0.000 0.000) 4.296 9.478 ( -4.249 -0.000 0.000) 4.249 ======================= Grid point 75 (24/26) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 6.187 -7.999 -0.000) 10.113 1.167 ( 7.999 -6.187 -0.000) 10.113 1.295 ( 8.482 -10.990 -0.000) 13.883 1.295 ( 10.990 -8.482 -0.000) 13.883 1.937 ( -7.056 -2.626 0.000) 7.529 1.937 ( 2.626 7.056 0.000) 7.529 2.086 ( -1.291 -0.711 0.000) 1.474 2.086 ( 0.711 1.291 0.000) 1.474 2.257 ( 3.708 -4.790 0.000) 6.058 2.257 ( 4.790 -3.708 0.000) 6.058 2.320 ( -1.728 -1.305 0.000) 2.165 2.320 ( 1.305 1.728 0.000) 2.165 2.379 ( 1.109 -5.005 -0.000) 5.126 2.379 ( 5.005 -1.109 -0.000) 5.126 2.504 ( -2.467 0.023 0.000) 2.467 2.504 ( -0.023 2.467 0.000) 2.467 2.594 ( -0.020 -0.009 0.000) 0.022 2.594 ( 0.009 0.020 0.000) 0.022 2.660 ( -2.028 0.018 0.000) 2.029 2.660 ( -0.018 2.028 0.000) 2.029 2.745 ( 3.646 -3.700 -0.000) 5.195 2.745 ( 3.700 -3.646 -0.000) 5.195 2.892 ( 3.348 -5.539 -0.000) 6.472 2.892 ( 5.539 -3.348 -0.000) 6.472 2.992 ( 0.448 -4.199 -0.000) 4.223 2.992 ( 4.199 -0.448 -0.000) 4.223 3.091 ( -1.875 1.193 0.000) 2.222 3.091 ( -1.193 1.875 0.000) 2.222 3.172 ( -0.819 -2.955 -0.000) 3.067 3.172 ( 2.955 0.819 -0.000) 3.067 3.354 ( -2.963 -0.560 0.000) 3.016 3.354 ( 0.560 2.963 0.000) 3.016 3.411 ( -0.381 -4.910 -0.000) 4.925 3.411 ( 4.910 0.381 -0.000) 4.925 3.622 ( -1.164 -0.914 0.000) 1.480 3.622 ( 0.914 1.164 0.000) 1.480 3.717 ( -2.264 0.707 0.000) 2.372 3.717 ( -0.707 2.264 0.000) 2.372 3.857 ( -1.766 1.405 0.000) 2.257 3.857 ( -1.405 1.766 0.000) 2.257 3.994 ( -0.544 -0.662 0.000) 0.857 3.994 ( 0.662 0.544 0.000) 0.857 4.094 ( -1.512 -4.533 -0.000) 4.779 4.094 ( 4.533 1.512 -0.000) 4.779 4.251 ( -3.445 0.717 0.000) 3.519 4.251 ( -0.717 3.445 0.000) 3.519 4.335 ( -1.001 0.580 0.000) 1.157 4.335 ( -0.580 1.001 0.000) 1.157 4.740 ( 0.012 -1.659 -0.000) 1.659 4.740 ( 1.659 -0.012 -0.000) 1.659 4.901 ( -1.482 -0.851 0.000) 1.709 4.901 ( 0.851 1.482 0.000) 1.709 5.212 ( -1.628 0.628 0.000) 1.745 5.212 ( -0.628 1.628 0.000) 1.745 5.428 ( -5.228 0.080 0.000) 5.228 5.428 ( -0.080 5.228 0.000) 5.228 5.536 ( -0.506 -0.020 0.000) 0.507 5.536 ( 0.020 0.506 0.000) 0.507 5.643 ( -0.702 -1.358 0.000) 1.529 5.643 ( 1.358 0.702 0.000) 1.529 5.810 ( -3.487 -2.529 0.000) 4.308 5.810 ( 2.529 3.487 0.000) 4.308 5.916 ( -2.300 -1.216 0.000) 2.601 5.916 ( 1.216 2.300 0.000) 2.601 5.950 ( -4.599 0.675 0.000) 4.648 5.950 ( -0.675 4.599 0.000) 4.648 6.029 ( -3.409 1.086 0.000) 3.578 6.029 ( -1.086 3.409 0.000) 3.578 6.279 ( -8.780 2.991 0.000) 9.275 6.279 ( -2.991 8.780 0.000) 9.275 6.374 ( -5.041 0.451 0.000) 5.061 6.374 ( -0.451 5.041 0.000) 5.061 6.453 ( -7.939 1.249 0.000) 8.036 6.453 ( -1.249 7.939 0.000) 8.036 6.626 ( -6.880 2.126 0.000) 7.201 6.626 ( -2.126 6.880 0.000) 7.201 6.787 ( -4.573 0.792 0.000) 4.641 6.787 ( -0.792 4.573 0.000) 4.641 6.814 ( 1.937 -2.583 0.000) 3.228 6.814 ( 2.583 -1.937 0.000) 3.228 6.928 ( -1.586 -1.743 0.000) 2.356 6.928 ( 1.743 1.586 0.000) 2.356 7.073 ( -0.674 -4.387 -0.000) 4.439 7.073 ( 4.387 0.674 -0.000) 4.439 7.126 ( 2.850 -3.727 -0.000) 4.692 7.126 ( 3.727 -2.850 -0.000) 4.692 7.376 ( 0.187 -4.767 -0.000) 4.770 7.376 ( 4.767 -0.187 -0.000) 4.770 7.442 ( 2.749 -7.625 -0.000) 8.106 7.442 ( 7.625 -2.749 -0.000) 8.106 7.617 ( -0.818 -7.065 -0.000) 7.112 7.617 ( 7.065 0.818 -0.000) 7.112 7.700 ( 1.881 -8.164 -0.000) 8.378 7.700 ( 8.164 -1.881 -0.000) 8.378 7.904 ( -1.157 -2.740 0.000) 2.974 7.904 ( 2.740 1.157 0.000) 2.974 8.057 ( 1.263 -1.857 0.000) 2.246 8.057 ( 1.857 -1.263 0.000) 2.246 8.110 ( 2.356 -2.927 -0.000) 3.758 8.110 ( 2.927 -2.356 -0.000) 3.758 8.349 ( -1.225 -0.739 0.000) 1.431 8.349 ( 0.739 1.225 0.000) 1.431 8.482 ( -1.239 -1.510 0.000) 1.953 8.482 ( 1.510 1.239 0.000) 1.953 8.575 ( -0.736 0.546 0.000) 0.917 8.575 ( -0.546 0.736 0.000) 0.917 8.754 ( -4.913 3.093 0.000) 5.806 8.754 ( -3.093 4.913 0.000) 5.806 8.809 ( -3.144 1.485 0.000) 3.477 8.809 ( -1.485 3.144 0.000) 3.477 8.936 ( -5.434 -1.022 0.000) 5.529 8.936 ( 1.022 5.434 0.000) 5.529 9.021 ( -2.217 -1.451 0.000) 2.649 9.021 ( 1.451 2.217 0.000) 2.649 9.120 ( 0.991 -1.613 0.000) 1.893 9.120 ( 1.613 -0.991 0.000) 1.893 9.215 ( 2.099 -3.096 -0.000) 3.741 9.215 ( 3.096 -2.099 -0.000) 3.741 9.509 ( -3.712 2.724 0.000) 4.604 9.509 ( -2.724 3.712 0.000) 4.604 ======================= Grid point 78 (25/26) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 5.292 0.000 -0.000) 5.292 1.133 ( 6.050 0.000 -0.000) 6.050 1.134 ( 10.758 0.000 -0.000) 10.758 1.221 ( 12.707 0.000 -0.000) 12.707 1.906 ( -8.301 -0.000 0.000) 8.301 2.020 ( 5.512 0.000 -0.000) 5.512 2.082 ( 10.657 0.000 -0.000) 10.657 2.090 ( 4.331 0.000 -0.000) 4.331 2.115 ( -0.260 -0.000 0.000) 0.260 2.242 ( -0.119 -0.000 0.000) 0.119 2.299 ( -6.899 -0.000 0.000) 6.899 2.343 ( 4.338 0.000 -0.000) 4.338 2.346 ( -1.981 -0.000 0.000) 1.981 2.418 ( -6.884 -0.000 0.000) 6.884 2.501 ( -1.489 -0.000 0.000) 1.489 2.510 ( 4.581 0.000 -0.000) 4.581 2.586 ( -2.354 -0.000 0.000) 2.354 2.610 ( -0.367 -0.000 0.000) 0.367 2.633 ( -1.629 -0.000 0.000) 1.629 2.686 ( 9.411 0.000 -0.000) 9.411 2.727 ( 5.699 0.000 -0.000) 5.699 2.771 ( 0.911 0.000 -0.000) 0.911 2.803 ( 8.495 0.000 -0.000) 8.495 2.818 ( 3.797 0.000 -0.000) 3.797 2.947 ( -1.353 -0.000 0.000) 1.353 2.992 ( 2.905 0.000 -0.000) 2.905 3.108 ( -2.498 -0.000 0.000) 2.498 3.124 ( -0.849 -0.000 0.000) 0.849 3.131 ( -0.945 -0.000 0.000) 0.945 3.187 ( 2.929 0.000 -0.000) 2.929 3.324 ( -0.716 -0.000 0.000) 0.716 3.357 ( -1.740 -0.000 0.000) 1.740 3.412 ( 1.622 0.000 -0.000) 1.622 3.413 ( 5.261 0.000 -0.000) 5.261 3.584 ( -4.038 -0.000 0.000) 4.038 3.672 ( 0.486 0.000 -0.000) 0.486 3.688 ( -3.860 -0.000 0.000) 3.860 3.746 ( -0.473 -0.000 0.000) 0.473 3.870 ( -2.534 -0.000 0.000) 2.534 3.920 ( -3.004 -0.000 0.000) 3.004 3.940 ( -1.137 -0.000 0.000) 1.137 4.020 ( 2.458 0.000 -0.000) 2.458 4.035 ( -1.272 -0.000 0.000) 1.272 4.116 ( 5.307 0.000 -0.000) 5.307 4.251 ( -3.805 -0.000 0.000) 3.805 4.296 ( 0.133 0.000 -0.000) 0.133 4.325 ( -2.806 -0.000 0.000) 2.806 4.355 ( 0.134 0.000 -0.000) 0.134 4.713 ( 0.859 0.000 -0.000) 0.859 4.742 ( 2.555 0.000 -0.000) 2.555 4.889 ( -2.647 -0.000 0.000) 2.647 4.916 ( -0.167 -0.000 0.000) 0.167 5.217 ( -0.644 -0.000 0.000) 0.644 5.244 ( 1.287 0.000 -0.000) 1.287 5.427 ( -4.444 -0.000 0.000) 4.444 5.495 ( 0.997 0.000 -0.000) 0.997 5.536 ( -0.445 -0.000 0.000) 0.445 5.541 ( -0.059 -0.000 0.000) 0.059 5.617 ( -1.375 -0.000 0.000) 1.375 5.654 ( 1.504 0.000 -0.000) 1.504 5.770 ( -4.288 -0.000 0.000) 4.288 5.874 ( -1.215 0.000 0.000) 1.215 5.874 ( 2.016 0.000 -0.000) 2.016 5.913 ( 0.598 0.000 -0.000) 0.598 5.963 ( -4.412 -0.000 0.000) 4.412 6.018 ( 0.322 0.000 -0.000) 0.322 6.037 ( -4.669 -0.000 0.000) 4.669 6.101 ( -0.981 -0.000 0.000) 0.981 6.321 ( -10.232 -0.000 0.000) 10.232 6.362 ( -3.333 -0.000 0.000) 3.333 6.388 ( -1.028 -0.000 0.000) 1.028 6.434 ( -6.363 -0.000 0.000) 6.363 6.507 ( -4.021 -0.000 0.000) 4.021 6.518 ( -2.887 -0.000 0.000) 2.887 6.643 ( -5.394 -0.000 0.000) 5.394 6.736 ( -3.145 -0.000 0.000) 3.145 6.771 ( 0.151 0.000 -0.000) 0.151 6.793 ( 5.591 0.000 -0.000) 5.591 6.824 ( -3.183 -0.000 0.000) 3.183 6.838 ( -3.116 -0.000 0.000) 3.116 6.925 ( 0.697 0.000 -0.000) 0.697 6.939 ( -3.422 -0.000 0.000) 3.422 6.979 ( 1.753 0.000 -0.000) 1.753 7.073 ( 2.492 0.000 -0.000) 2.492 7.085 ( 2.167 0.000 -0.000) 2.167 7.095 ( 4.198 0.000 -0.000) 4.198 7.306 ( 0.311 0.000 -0.000) 0.311 7.311 ( 5.004 0.000 -0.000) 5.004 7.414 ( 8.864 0.000 -0.000) 8.864 7.431 ( 5.557 0.000 -0.000) 5.557 7.526 ( -1.095 -0.000 0.000) 1.095 7.608 ( 0.972 0.000 -0.000) 0.972 7.632 ( 6.499 0.000 -0.000) 6.499 7.676 ( 7.657 0.000 -0.000) 7.657 7.846 ( -3.164 -0.000 0.000) 3.164 7.947 ( -0.421 -0.000 0.000) 0.421 8.025 ( 6.457 0.000 -0.000) 6.457 8.055 ( 4.287 0.000 -0.000) 4.287 8.068 ( -0.221 -0.000 0.000) 0.221 8.089 ( 2.160 0.000 -0.000) 2.160 8.329 ( -1.136 -0.000 0.000) 1.136 8.369 ( 2.220 0.000 -0.000) 2.220 8.443 ( -3.245 -0.000 0.000) 3.245 8.487 ( 1.825 0.000 -0.000) 1.825 8.583 ( 0.574 0.000 -0.000) 0.574 8.599 ( 0.007 0.000 -0.000) 0.007 8.787 ( -6.153 -0.000 0.000) 6.153 8.810 ( -3.292 -0.000 0.000) 3.292 8.841 ( -2.401 -0.000 0.000) 2.401 8.882 ( -3.687 -0.000 0.000) 3.687 8.893 ( -7.382 -0.000 0.000) 7.382 8.929 ( -0.366 -0.000 0.000) 0.366 9.029 ( 1.181 0.000 -0.000) 1.181 9.069 ( 6.487 0.000 -0.000) 6.487 9.082 ( -1.543 -0.000 0.000) 1.543 9.133 ( 2.205 0.000 -0.000) 2.205 9.167 ( 1.862 0.000 -0.000) 1.862 9.197 ( 3.824 0.000 -0.000) 3.824 9.536 ( -4.653 -0.000 0.000) 4.653 9.556 ( -3.224 -0.000 0.000) 3.224 ======================= Grid point 96 (26/26) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -0.000 -0.000 -0.000) 0.000 1.019 ( -0.000 -0.000 -0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.926 ( -0.000 -0.000 -39.235) 39.235 1.926 ( 0.000 0.000 39.235) 39.235 2.072 ( -0.000 -0.000 -0.159) 0.159 2.072 ( 0.000 0.000 0.159) 0.159 2.116 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.404 ( -0.000 -0.000 -2.578) 2.578 2.404 ( 0.000 0.000 2.578) 2.578 2.444 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.532 ( -0.000 -0.000 -0.551) 0.551 2.532 ( 0.000 0.000 0.551) 0.551 2.627 ( -0.000 -0.000 -3.023) 3.023 2.627 ( 0.000 0.000 3.023) 3.023 2.704 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 2.969 ( -0.000 -0.000 -9.043) 9.043 2.969 ( 0.000 0.000 9.043) 9.043 3.136 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.150 ( -0.000 -0.000 -3.080) 3.080 3.150 ( 0.000 0.000 3.080) 3.080 3.332 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.657 ( -0.000 -0.000 -1.062) 1.062 3.657 ( 0.000 0.000 1.062) 1.062 3.721 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 3.954 ( -0.000 -0.000 -6.635) 6.635 3.954 ( 0.000 0.000 6.635) 6.635 4.056 ( -0.000 -0.000 -1.848) 1.848 4.056 ( 0.000 0.000 1.848) 1.848 4.290 ( 0.000 0.000 0.000) 0.000 4.290 ( 0.000 0.000 0.000) 0.000 4.354 ( -0.000 -0.000 -8.066) 8.066 4.354 ( 0.000 0.000 8.066) 8.066 4.704 ( 0.000 0.000 0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 4.916 ( 0.000 0.000 0.000) 0.000 4.916 ( 0.000 0.000 0.000) 0.000 5.232 ( -0.000 -0.000 -2.601) 2.601 5.232 ( 0.000 0.000 2.601) 2.601 5.483 ( 0.000 0.000 0.000) 0.000 5.483 ( 0.000 0.000 0.000) 0.000 5.542 ( -0.000 -0.000 -1.631) 1.631 5.542 ( 0.000 0.000 1.631) 1.631 5.630 ( 0.000 0.000 0.000) 0.000 5.630 ( 0.000 0.000 0.000) 0.000 5.829 ( -0.000 -0.000 -3.922) 3.922 5.829 ( 0.000 0.000 3.922) 3.922 5.890 ( 0.000 0.000 0.000) 0.000 5.890 ( 0.000 0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.114 ( 0.000 0.000 0.000) 0.000 6.114 ( 0.000 0.000 0.000) 0.000 6.400 ( 0.000 0.000 0.000) 0.000 6.400 ( 0.000 0.000 0.000) 0.000 6.482 ( 0.000 0.000 0.000) 0.000 6.482 ( 0.000 0.000 0.000) 0.000 6.554 ( -0.000 -0.000 -1.032) 1.032 6.554 ( 0.000 0.000 1.032) 1.032 6.702 ( -0.000 -0.000 -5.547) 5.547 6.702 ( 0.000 0.000 5.547) 5.547 6.782 ( 0.000 0.000 0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.881 ( -0.000 -0.000 -0.521) 0.521 6.881 ( 0.000 0.000 0.521) 0.521 6.950 ( 0.000 0.000 0.000) 0.000 6.950 ( 0.000 0.000 0.000) 0.000 7.016 ( -0.000 -0.000 -2.084) 2.084 7.016 ( 0.000 0.000 2.084) 2.084 7.032 ( 0.000 0.000 0.000) 0.000 7.032 ( 0.000 0.000 0.000) 0.000 7.236 ( -0.000 -0.000 -2.832) 2.832 7.236 ( 0.000 0.000 2.832) 2.832 7.370 ( -0.000 -0.000 -1.015) 1.015 7.370 ( 0.000 0.000 1.015) 1.015 7.547 ( 0.000 0.000 0.000) 0.000 7.547 ( 0.000 0.000 0.000) 0.000 7.592 ( 0.000 0.000 0.000) 0.000 7.592 ( 0.000 0.000 0.000) 0.000 7.943 ( -0.000 -0.000 -0.022) 0.022 7.943 ( 0.000 0.000 0.022) 0.022 7.958 ( 0.000 0.000 0.000) 0.000 7.958 ( 0.000 0.000 0.000) 0.000 8.067 ( -0.000 -0.000 -5.691) 5.691 8.067 ( 0.000 0.000 5.691) 5.691 8.333 ( -0.000 -0.000 -1.442) 1.442 8.333 ( 0.000 0.000 1.442) 1.442 8.460 ( -0.000 -0.000 -8.063) 8.063 8.460 ( 0.000 0.000 8.063) 8.063 8.599 ( -0.000 -0.000 -4.489) 4.489 8.599 ( 0.000 0.000 4.489) 4.489 8.864 ( 0.000 0.000 0.000) 0.000 8.864 ( 0.000 0.000 0.000) 0.000 8.911 ( 0.000 0.000 0.000) 0.000 8.911 ( 0.000 0.000 0.000) 0.000 8.938 ( -0.000 -0.000 -1.323) 1.323 8.938 ( 0.000 0.000 1.323) 1.323 8.991 ( -0.000 -0.000 -2.289) 2.289 8.991 ( 0.000 0.000 2.289) 2.289 9.109 ( -0.000 -0.000 -1.828) 1.828 9.109 ( 0.000 0.000 1.828) 1.828 9.148 ( 0.000 0.000 0.000) 0.000 9.148 ( 0.000 0.000 0.000) 0.000 9.592 ( -0.000 -0.000 -1.901) 1.901 9.592 ( 0.000 0.000 1.901) 1.901 =================== 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 3/17280 10.0 589.163 589.163 409.877 0.000 0.000 0.000 3/17280 20.0 104.381 104.381 79.069 0.000 0.000 0.000 3/17280 30.0 39.382 39.382 30.729 0.000 0.000 0.000 3/17280 40.0 20.990 20.990 16.695 0.000 0.000 0.000 3/17280 50.0 13.297 13.297 10.700 0.000 0.000 0.000 3/17280 60.0 9.336 9.336 7.569 0.000 0.000 0.000 3/17280 70.0 7.031 7.031 5.727 0.000 0.000 0.000 3/17280 80.0 5.572 5.572 4.550 0.000 0.000 0.000 3/17280 90.0 4.588 4.588 3.750 0.000 0.000 0.000 3/17280 100.0 3.890 3.890 3.180 0.000 0.000 0.000 3/17280 110.0 3.374 3.374 2.756 0.000 0.000 0.000 3/17280 120.0 2.979 2.979 2.431 0.000 0.000 0.000 3/17280 130.0 2.668 2.668 2.175 0.000 0.000 0.000 3/17280 140.0 2.417 2.417 1.968 0.000 0.000 0.000 3/17280 150.0 2.211 2.211 1.798 0.000 0.000 0.000 3/17280 160.0 2.038 2.038 1.655 0.000 0.000 0.000 3/17280 170.0 1.891 1.891 1.534 0.000 0.000 0.000 3/17280 180.0 1.765 1.765 1.430 0.000 0.000 0.000 3/17280 190.0 1.655 1.655 1.340 0.000 0.000 0.000 3/17280 200.0 1.559 1.559 1.261 0.000 0.000 0.000 3/17280 210.0 1.473 1.473 1.191 0.000 0.000 0.000 3/17280 220.0 1.397 1.397 1.128 0.000 0.000 0.000 3/17280 230.0 1.329 1.329 1.072 0.000 0.000 0.000 3/17280 240.0 1.267 1.267 1.022 0.000 0.000 0.000 3/17280 250.0 1.211 1.211 0.976 0.000 0.000 0.000 3/17280 260.0 1.160 1.160 0.934 0.000 0.000 0.000 3/17280 270.0 1.113 1.113 0.896 0.000 0.000 0.000 3/17280 280.0 1.070 1.070 0.861 0.000 0.000 0.000 3/17280 290.0 1.030 1.030 0.829 0.000 0.000 0.000 3/17280 300.0 0.993 0.993 0.799 0.000 0.000 0.000 3/17280 310.0 0.959 0.959 0.771 0.000 0.000 0.000 3/17280 320.0 0.927 0.927 0.745 0.000 0.000 0.000 3/17280 330.0 0.897 0.897 0.721 0.000 0.000 0.000 3/17280 340.0 0.869 0.869 0.698 0.000 0.000 0.000 3/17280 350.0 0.843 0.843 0.677 0.000 0.000 0.000 3/17280 360.0 0.819 0.819 0.657 0.000 0.000 0.000 3/17280 370.0 0.795 0.795 0.638 0.000 0.000 0.000 3/17280 380.0 0.774 0.774 0.621 0.000 0.000 0.000 3/17280 390.0 0.753 0.753 0.604 0.000 0.000 0.000 3/17280 400.0 0.733 0.733 0.588 0.000 0.000 0.000 3/17280 410.0 0.715 0.715 0.573 0.000 0.000 0.000 3/17280 420.0 0.697 0.697 0.559 0.000 0.000 0.000 3/17280 430.0 0.680 0.680 0.545 0.000 0.000 0.000 3/17280 440.0 0.664 0.664 0.533 0.000 0.000 0.000 3/17280 450.0 0.649 0.649 0.520 0.000 0.000 0.000 3/17280 460.0 0.635 0.635 0.509 0.000 0.000 0.000 3/17280 470.0 0.621 0.621 0.497 0.000 0.000 0.000 3/17280 480.0 0.607 0.607 0.487 0.000 0.000 0.000 3/17280 490.0 0.595 0.595 0.476 0.000 0.000 0.000 3/17280 500.0 0.583 0.583 0.467 0.000 0.000 0.000 3/17280 510.0 0.571 0.571 0.457 0.000 0.000 0.000 3/17280 520.0 0.560 0.560 0.448 0.000 0.000 0.000 3/17280 530.0 0.549 0.549 0.440 0.000 0.000 0.000 3/17280 540.0 0.538 0.538 0.431 0.000 0.000 0.000 3/17280 550.0 0.528 0.528 0.423 0.000 0.000 0.000 3/17280 560.0 0.519 0.519 0.415 0.000 0.000 0.000 3/17280 570.0 0.510 0.510 0.408 0.000 0.000 0.000 3/17280 580.0 0.501 0.501 0.401 0.000 0.000 0.000 3/17280 590.0 0.492 0.492 0.394 0.000 0.000 0.000 3/17280 600.0 0.484 0.484 0.387 0.000 0.000 0.000 3/17280 610.0 0.476 0.476 0.381 0.000 0.000 0.000 3/17280 620.0 0.468 0.468 0.374 0.000 0.000 0.000 3/17280 630.0 0.460 0.460 0.368 0.000 0.000 0.000 3/17280 640.0 0.453 0.453 0.362 0.000 0.000 0.000 3/17280 650.0 0.446 0.446 0.357 0.000 0.000 0.000 3/17280 660.0 0.439 0.439 0.351 0.000 0.000 0.000 3/17280 670.0 0.432 0.432 0.346 0.000 0.000 0.000 3/17280 680.0 0.426 0.426 0.341 0.000 0.000 0.000 3/17280 690.0 0.420 0.420 0.336 0.000 0.000 0.000 3/17280 700.0 0.414 0.414 0.331 0.000 0.000 0.000 3/17280 710.0 0.408 0.408 0.326 0.000 0.000 0.000 3/17280 720.0 0.402 0.402 0.322 0.000 0.000 0.000 3/17280 730.0 0.396 0.396 0.317 0.000 0.000 0.000 3/17280 740.0 0.391 0.391 0.313 0.000 0.000 0.000 3/17280 750.0 0.386 0.386 0.309 0.000 0.000 0.000 3/17280 760.0 0.381 0.381 0.304 0.000 0.000 0.000 3/17280 770.0 0.376 0.376 0.300 0.000 0.000 0.000 3/17280 780.0 0.371 0.371 0.297 0.000 0.000 0.000 3/17280 790.0 0.366 0.366 0.293 0.000 0.000 0.000 3/17280 800.0 0.361 0.361 0.289 0.000 0.000 0.000 3/17280 810.0 0.357 0.357 0.285 0.000 0.000 0.000 3/17280 820.0 0.353 0.353 0.282 0.000 0.000 0.000 3/17280 830.0 0.348 0.348 0.279 0.000 0.000 0.000 3/17280 840.0 0.344 0.344 0.275 0.000 0.000 0.000 3/17280 850.0 0.340 0.340 0.272 0.000 0.000 0.000 3/17280 860.0 0.336 0.336 0.269 0.000 0.000 0.000 3/17280 870.0 0.332 0.332 0.266 0.000 0.000 0.000 3/17280 880.0 0.328 0.328 0.263 0.000 0.000 0.000 3/17280 890.0 0.325 0.325 0.260 0.000 0.000 0.000 3/17280 900.0 0.321 0.321 0.257 0.000 0.000 0.000 3/17280 910.0 0.317 0.317 0.254 0.000 0.000 0.000 3/17280 920.0 0.314 0.314 0.251 0.000 0.000 0.000 3/17280 930.0 0.311 0.311 0.248 0.000 0.000 0.000 3/17280 940.0 0.307 0.307 0.246 0.000 0.000 0.000 3/17280 950.0 0.304 0.304 0.243 0.000 0.000 0.000 3/17280 960.0 0.301 0.301 0.241 0.000 0.000 0.000 3/17280 970.0 0.298 0.298 0.238 0.000 0.000 0.000 3/17280 980.0 0.295 0.295 0.236 0.000 0.000 0.000 3/17280 990.0 0.292 0.292 0.233 0.000 0.000 0.000 3/17280 1000.0 0.289 0.289 0.231 0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m2612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:21:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|