----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:27:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.209681088951550 -7.687443124999999 0.000000000000000 b 7.209681088951550 7.687443124999999 0.000000000000000 c -5.719495393873139 0.000000000000000 11.541935881050449 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 *2 Rb 0.74922647001211 0.75521543067676 0.13713194307370 85.468 3 Rb 0.75521543067676 0.74922647001210 0.63713194307370 85.468 4 Rb 0.25077352998789 0.24478456932324 0.86286805692630 85.468 *5 Rb 0.50108176422428 0.49891823577572 0.25000000000000 85.468 6 Rb 0.49891823577572 0.50108176422428 0.75000000000000 85.468 7 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 8 Rb 0.24478456932324 0.25077352998789 0.36286805692630 85.468 *9 Cd 0.40911597998695 0.88652088105709 0.69841720113024 112.411 *10 Cd 0.12187685785123 0.65040762989045 0.08925802023341 112.411 11 Cd 0.87812314214877 0.34959237010955 0.91074197976659 112.411 12 Cd 0.65040762989045 0.12187685785123 0.58925802023341 112.411 13 Cd 0.11347911894291 0.59088402001305 0.80158279886976 112.411 14 Cd 0.59088402001305 0.11347911894291 0.30158279886976 112.411 15 Cd 0.88652088105709 0.40911597998695 0.19841720113024 112.411 *16 Cd 0.38163498715385 0.85709119308152 0.95691346194476 112.411 17 Cd 0.14290880691848 0.61836501284615 0.54308653805524 112.411 18 Cd 0.61836501284615 0.14290880691848 0.04308653805524 112.411 19 Cd 0.85709119308152 0.38163498715385 0.45691346194476 112.411 20 Cd 0.34959237010955 0.87812314214877 0.41074197976659 112.411 *21 Te 0.34386229164667 0.61963390333486 0.00297788296484 127.600 22 Te 0.38036609666514 0.65613770835333 0.49702211703516 127.600 23 Te 0.65613770835333 0.38036609666514 0.99702211703516 127.600 24 Te 0.61963390333486 0.34386229164667 0.50297788296484 127.600 *25 Te 0.84196893429370 0.15803106570630 0.25000000000000 127.600 26 Te 0.15803106570630 0.84196893429370 0.75000000000000 127.600 *27 Te 0.11315499445088 0.88684500554912 0.25000000000000 127.600 28 Te 0.88684500554912 0.11315499445088 0.75000000000000 127.600 *29 Te 0.39645332888862 0.10903150057315 0.62483998849225 127.600 30 Te 0.60354667111138 0.89096849942685 0.37516001150776 127.600 31 Te 0.10903150057315 0.39645332888862 0.12483998849224 127.600 *32 Te 0.61971684204142 0.88551224848330 0.89350345454514 127.600 33 Te 0.11448775151670 0.38028315795858 0.60649654545486 127.600 34 Te 0.38028315795858 0.11448775151670 0.10649654545486 127.600 35 Te 0.88551224848330 0.61971684204142 0.39350345454514 127.600 36 Te 0.89096849942685 0.60354667111138 0.87516001150775 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.419362177903100 0.000000000000000 0.000000000000000 b 0.000000000000000 15.374886249999998 0.000000000000000 c -5.719495393873139 0.000000000000000 11.541935881050449 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 1 *2 Rb 0.75222095034443 0.00299448033233 0.13713194307370 85.468 > 2 3 Rb 0.75222095034443 0.99700551966767 0.63713194307370 85.468 > 3 4 Rb 0.24777904965557 0.99700551966767 0.86286805692630 85.468 > 4 *5 Rb 0.50000000000000 0.99891823577572 0.25000000000000 85.468 > 5 6 Rb 0.50000000000000 0.00108176422428 0.75000000000000 85.468 > 6 7 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 7 8 Rb 0.24777904965557 0.00299448033233 0.36286805692630 85.468 > 8 9 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 10 Rb 0.25222095034443 0.50299448033233 0.13713194307370 85.468 > 2 11 Rb 0.25222095034443 0.49700551966767 0.63713194307370 85.468 > 3 12 Rb 0.74777904965557 0.49700551966767 0.86286805692630 85.468 > 4 13 Rb 0.00000000000000 0.49891823577572 0.25000000000000 85.468 > 5 14 Rb 0.00000000000000 0.50108176422428 0.75000000000000 85.468 > 6 15 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 7 16 Rb 0.74777904965557 0.50299448033233 0.36286805692630 85.468 > 8 *17 Cd 0.64781843052202 0.23870245053507 0.69841720113024 112.411 > 9 *18 Cd 0.38614224387084 0.26426538601961 0.08925802023341 112.411 > 10 19 Cd 0.61385775612916 0.73573461398039 0.91074197976659 112.411 > 11 20 Cd 0.38614224387084 0.73573461398039 0.58925802023341 112.411 > 12 21 Cd 0.35218156947798 0.23870245053507 0.80158279886976 112.411 > 13 22 Cd 0.35218156947798 0.76129754946493 0.30158279886976 112.411 > 14 23 Cd 0.64781843052202 0.76129754946493 0.19841720113024 112.411 > 15 *24 Cd 0.61936309011768 0.23772810296384 0.95691346194476 112.411 > 16 25 Cd 0.38063690988232 0.23772810296384 0.54308653805524 112.411 > 17 26 Cd 0.38063690988232 0.76227189703616 0.04308653805524 112.411 > 18 27 Cd 0.61936309011768 0.76227189703616 0.45691346194476 112.411 > 19 28 Cd 0.61385775612916 0.26426538601961 0.41074197976659 112.411 > 20 29 Cd 0.14781843052202 0.73870245053507 0.69841720113024 112.411 > 9 30 Cd 0.88614224387084 0.76426538601961 0.08925802023341 112.411 > 10 31 Cd 0.11385775612916 0.23573461398039 0.91074197976659 112.411 > 11 32 Cd 0.88614224387084 0.23573461398039 0.58925802023341 112.411 > 12 33 Cd 0.85218156947798 0.73870245053507 0.80158279886976 112.411 > 13 34 Cd 0.85218156947798 0.26129754946493 0.30158279886976 112.411 > 14 35 Cd 0.14781843052202 0.26129754946493 0.19841720113024 112.411 > 15 36 Cd 0.11936309011769 0.73772810296384 0.95691346194476 112.411 > 16 37 Cd 0.88063690988232 0.73772810296384 0.54308653805524 112.411 > 17 38 Cd 0.88063690988232 0.26227189703616 0.04308653805524 112.411 > 18 39 Cd 0.11936309011769 0.26227189703616 0.45691346194476 112.411 > 19 40 Cd 0.11385775612916 0.76426538601961 0.41074197976659 112.411 > 20 *41 Te 0.48174809749076 0.13788580584409 0.00297788296484 127.600 > 21 42 Te 0.51825190250924 0.13788580584409 0.49702211703516 127.600 > 22 43 Te 0.51825190250924 0.86211419415590 0.99702211703516 127.600 > 23 44 Te 0.48174809749076 0.86211419415590 0.50297788296484 127.600 > 24 *45 Te 0.50000000000000 0.65803106570630 0.25000000000000 127.600 > 25 46 Te 0.50000000000000 0.34196893429370 0.75000000000000 127.600 > 26 *47 Te 0.50000000000000 0.38684500554912 0.25000000000000 127.600 > 27 48 Te 0.50000000000000 0.61315499445088 0.75000000000000 127.600 > 28 *49 Te 0.25274241473088 0.85628908584226 0.62483998849225 127.600 > 29 50 Te 0.74725758526912 0.14371091415774 0.37516001150776 127.600 > 30 51 Te 0.25274241473088 0.14371091415774 0.12483998849224 127.600 > 31 *52 Te 0.75261454526236 0.13289770322094 0.89350345454514 127.600 > 32 53 Te 0.24738545473764 0.13289770322094 0.60649654545486 127.600 > 33 54 Te 0.24738545473764 0.86710229677906 0.10649654545486 127.600 > 34 55 Te 0.75261454526236 0.86710229677906 0.39350345454514 127.600 > 35 56 Te 0.74725758526912 0.85628908584226 0.87516001150775 127.600 > 36 57 Te 0.98174809749076 0.63788580584410 0.00297788296484 127.600 > 21 58 Te 0.01825190250924 0.63788580584410 0.49702211703516 127.600 > 22 59 Te 0.01825190250924 0.36211419415591 0.99702211703516 127.600 > 23 60 Te 0.98174809749076 0.36211419415591 0.50297788296484 127.600 > 24 61 Te 0.00000000000000 0.15803106570630 0.25000000000000 127.600 > 25 62 Te 0.00000000000000 0.84196893429370 0.75000000000000 127.600 > 26 63 Te 0.00000000000000 0.88684500554912 0.25000000000000 127.600 > 27 64 Te 0.00000000000000 0.11315499445088 0.75000000000000 127.600 > 28 65 Te 0.75274241473088 0.35628908584226 0.62483998849225 127.600 > 29 66 Te 0.24725758526912 0.64371091415774 0.37516001150776 127.600 > 30 67 Te 0.75274241473088 0.64371091415774 0.12483998849224 127.600 > 31 68 Te 0.25261454526236 0.63289770322094 0.89350345454514 127.600 > 32 69 Te 0.74738545473764 0.63289770322094 0.60649654545486 127.600 > 33 70 Te 0.74738545473764 0.36710229677906 0.10649654545486 127.600 > 34 71 Te 0.25261454526236 0.36710229677906 0.39350345454514 127.600 > 35 72 Te 0.24725758526912 0.35628908584226 0.87516001150775 127.600 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.419362177903100 0.000000000000000 0.000000000000000 b 0.000000000000000 15.374886249999998 0.000000000000000 c -11.438990787746278 0.000000000000000 23.083871762100898 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 1 *3 Rb 0.75222095034443 0.00299448033233 0.06856597153685 85.468 > 2 4 Rb 0.75222095034443 0.00299448033233 0.56856597153685 85.468 > 2 5 Rb 0.75222095034443 0.99700551966767 0.31856597153685 85.468 > 3 6 Rb 0.75222095034443 0.99700551966767 0.81856597153685 85.468 > 3 7 Rb 0.24777904965557 0.99700551966767 0.43143402846315 85.468 > 4 8 Rb 0.24777904965557 0.99700551966767 0.93143402846315 85.468 > 4 *9 Rb 0.50000000000000 0.99891823577572 0.12500000000000 85.468 > 5 10 Rb 0.50000000000000 0.99891823577572 0.62500000000000 85.468 > 5 11 Rb 0.50000000000000 0.00108176422428 0.37500000000000 85.468 > 6 12 Rb 0.50000000000000 0.00108176422428 0.87500000000000 85.468 > 6 13 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 7 14 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 7 15 Rb 0.24777904965557 0.00299448033233 0.18143402846315 85.468 > 8 16 Rb 0.24777904965557 0.00299448033233 0.68143402846315 85.468 > 8 17 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 1 18 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 1 19 Rb 0.25222095034443 0.50299448033233 0.06856597153685 85.468 > 2 20 Rb 0.25222095034443 0.50299448033233 0.56856597153685 85.468 > 2 21 Rb 0.25222095034443 0.49700551966767 0.31856597153685 85.468 > 3 22 Rb 0.25222095034443 0.49700551966767 0.81856597153685 85.468 > 3 23 Rb 0.74777904965557 0.49700551966767 0.43143402846315 85.468 > 4 24 Rb 0.74777904965557 0.49700551966767 0.93143402846315 85.468 > 4 25 Rb 0.00000000000000 0.49891823577572 0.12500000000000 85.468 > 5 26 Rb 0.00000000000000 0.49891823577572 0.62500000000000 85.468 > 5 27 Rb 0.00000000000000 0.50108176422428 0.37500000000000 85.468 > 6 28 Rb 0.00000000000000 0.50108176422428 0.87500000000000 85.468 > 6 29 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 7 30 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 7 31 Rb 0.74777904965557 0.50299448033233 0.18143402846315 85.468 > 8 32 Rb 0.74777904965557 0.50299448033233 0.68143402846315 85.468 > 8 *33 Cd 0.64781843052202 0.23870245053507 0.34920860056512 112.411 > 9 34 Cd 0.64781843052202 0.23870245053507 0.84920860056512 112.411 > 9 *35 Cd 0.38614224387084 0.26426538601961 0.04462901011671 112.411 > 10 36 Cd 0.38614224387084 0.26426538601961 0.54462901011671 112.411 > 10 37 Cd 0.61385775612916 0.73573461398039 0.45537098988329 112.411 > 11 38 Cd 0.61385775612916 0.73573461398039 0.95537098988329 112.411 > 11 39 Cd 0.38614224387084 0.73573461398039 0.29462901011671 112.411 > 12 40 Cd 0.38614224387084 0.73573461398039 0.79462901011671 112.411 > 12 41 Cd 0.35218156947798 0.23870245053507 0.40079139943488 112.411 > 13 42 Cd 0.35218156947798 0.23870245053507 0.90079139943488 112.411 > 13 43 Cd 0.35218156947798 0.76129754946493 0.15079139943488 112.411 > 14 44 Cd 0.35218156947798 0.76129754946493 0.65079139943488 112.411 > 14 45 Cd 0.64781843052202 0.76129754946493 0.09920860056512 112.411 > 15 46 Cd 0.64781843052202 0.76129754946493 0.59920860056512 112.411 > 15 *47 Cd 0.61936309011768 0.23772810296384 0.47845673097238 112.411 > 16 48 Cd 0.61936309011768 0.23772810296384 0.97845673097238 112.411 > 16 49 Cd 0.38063690988232 0.23772810296384 0.27154326902762 112.411 > 17 50 Cd 0.38063690988232 0.23772810296384 0.77154326902762 112.411 > 17 51 Cd 0.38063690988232 0.76227189703616 0.02154326902762 112.411 > 18 52 Cd 0.38063690988232 0.76227189703616 0.52154326902762 112.411 > 18 53 Cd 0.61936309011768 0.76227189703616 0.22845673097238 112.411 > 19 54 Cd 0.61936309011768 0.76227189703616 0.72845673097238 112.411 > 19 55 Cd 0.61385775612916 0.26426538601961 0.20537098988329 112.411 > 20 56 Cd 0.61385775612916 0.26426538601961 0.70537098988329 112.411 > 20 57 Cd 0.14781843052202 0.73870245053507 0.34920860056512 112.411 > 9 58 Cd 0.14781843052202 0.73870245053507 0.84920860056512 112.411 > 9 59 Cd 0.88614224387084 0.76426538601961 0.04462901011671 112.411 > 10 60 Cd 0.88614224387084 0.76426538601961 0.54462901011671 112.411 > 10 61 Cd 0.11385775612916 0.23573461398039 0.45537098988329 112.411 > 11 62 Cd 0.11385775612916 0.23573461398039 0.95537098988329 112.411 > 11 63 Cd 0.88614224387084 0.23573461398039 0.29462901011671 112.411 > 12 64 Cd 0.88614224387084 0.23573461398039 0.79462901011671 112.411 > 12 65 Cd 0.85218156947798 0.73870245053507 0.40079139943488 112.411 > 13 66 Cd 0.85218156947798 0.73870245053507 0.90079139943488 112.411 > 13 67 Cd 0.85218156947798 0.26129754946493 0.15079139943488 112.411 > 14 68 Cd 0.85218156947798 0.26129754946493 0.65079139943488 112.411 > 14 69 Cd 0.14781843052202 0.26129754946493 0.09920860056512 112.411 > 15 70 Cd 0.14781843052202 0.26129754946493 0.59920860056512 112.411 > 15 71 Cd 0.11936309011769 0.73772810296384 0.47845673097238 112.411 > 16 72 Cd 0.11936309011769 0.73772810296384 0.97845673097238 112.411 > 16 73 Cd 0.88063690988232 0.73772810296384 0.27154326902762 112.411 > 17 74 Cd 0.88063690988232 0.73772810296384 0.77154326902762 112.411 > 17 75 Cd 0.88063690988232 0.26227189703616 0.02154326902762 112.411 > 18 76 Cd 0.88063690988232 0.26227189703616 0.52154326902762 112.411 > 18 77 Cd 0.11936309011769 0.26227189703616 0.22845673097238 112.411 > 19 78 Cd 0.11936309011769 0.26227189703616 0.72845673097238 112.411 > 19 79 Cd 0.11385775612916 0.76426538601961 0.20537098988329 112.411 > 20 80 Cd 0.11385775612916 0.76426538601961 0.70537098988329 112.411 > 20 *81 Te 0.48174809749076 0.13788580584409 0.00148894148242 127.600 > 21 82 Te 0.48174809749076 0.13788580584409 0.50148894148242 127.600 > 21 83 Te 0.51825190250924 0.13788580584409 0.24851105851758 127.600 > 22 84 Te 0.51825190250924 0.13788580584409 0.74851105851758 127.600 > 22 85 Te 0.51825190250924 0.86211419415590 0.49851105851758 127.600 > 23 86 Te 0.51825190250924 0.86211419415590 0.99851105851758 127.600 > 23 87 Te 0.48174809749076 0.86211419415590 0.25148894148242 127.600 > 24 88 Te 0.48174809749076 0.86211419415590 0.75148894148242 127.600 > 24 *89 Te 0.50000000000000 0.65803106570630 0.12500000000000 127.600 > 25 90 Te 0.50000000000000 0.65803106570630 0.62500000000000 127.600 > 25 91 Te 0.50000000000000 0.34196893429370 0.37500000000000 127.600 > 26 92 Te 0.50000000000000 0.34196893429370 0.87500000000000 127.600 > 26 *93 Te 0.50000000000000 0.38684500554912 0.12500000000000 127.600 > 27 94 Te 0.50000000000000 0.38684500554912 0.62500000000000 127.600 > 27 95 Te 0.50000000000000 0.61315499445088 0.37500000000000 127.600 > 28 96 Te 0.50000000000000 0.61315499445088 0.87500000000000 127.600 > 28 *97 Te 0.25274241473088 0.85628908584226 0.31241999424612 127.600 > 29 98 Te 0.25274241473088 0.85628908584226 0.81241999424612 127.600 > 29 99 Te 0.74725758526912 0.14371091415774 0.18758000575388 127.600 > 30 100 Te 0.74725758526912 0.14371091415774 0.68758000575388 127.600 > 30 101 Te 0.25274241473088 0.14371091415774 0.06241999424612 127.600 > 31 102 Te 0.25274241473088 0.14371091415774 0.56241999424612 127.600 > 31 *103 Te 0.75261454526236 0.13289770322094 0.44675172727257 127.600 > 32 104 Te 0.75261454526236 0.13289770322094 0.94675172727257 127.600 > 32 105 Te 0.24738545473764 0.13289770322094 0.30324827272743 127.600 > 33 106 Te 0.24738545473764 0.13289770322094 0.80324827272743 127.600 > 33 107 Te 0.24738545473764 0.86710229677906 0.05324827272743 127.600 > 34 108 Te 0.24738545473764 0.86710229677906 0.55324827272743 127.600 > 34 109 Te 0.75261454526236 0.86710229677906 0.19675172727257 127.600 > 35 110 Te 0.75261454526236 0.86710229677906 0.69675172727257 127.600 > 35 111 Te 0.74725758526912 0.85628908584226 0.43758000575388 127.600 > 36 112 Te 0.74725758526912 0.85628908584226 0.93758000575388 127.600 > 36 113 Te 0.98174809749076 0.63788580584410 0.00148894148242 127.600 > 21 114 Te 0.98174809749076 0.63788580584410 0.50148894148242 127.600 > 21 115 Te 0.01825190250924 0.63788580584410 0.24851105851758 127.600 > 22 116 Te 0.01825190250924 0.63788580584410 0.74851105851758 127.600 > 22 117 Te 0.01825190250924 0.36211419415591 0.49851105851758 127.600 > 23 118 Te 0.01825190250924 0.36211419415591 0.99851105851758 127.600 > 23 119 Te 0.98174809749076 0.36211419415591 0.25148894148242 127.600 > 24 120 Te 0.98174809749076 0.36211419415591 0.75148894148242 127.600 > 24 121 Te 0.00000000000000 0.15803106570630 0.12500000000000 127.600 > 25 122 Te 0.00000000000000 0.15803106570630 0.62500000000000 127.600 > 25 123 Te 0.00000000000000 0.84196893429370 0.37500000000000 127.600 > 26 124 Te 0.00000000000000 0.84196893429370 0.87500000000000 127.600 > 26 125 Te 0.00000000000000 0.88684500554912 0.12500000000000 127.600 > 27 126 Te 0.00000000000000 0.88684500554912 0.62500000000000 127.600 > 27 127 Te 0.00000000000000 0.11315499445088 0.37500000000000 127.600 > 28 128 Te 0.00000000000000 0.11315499445088 0.87500000000000 127.600 > 28 129 Te 0.75274241473088 0.35628908584226 0.31241999424612 127.600 > 29 130 Te 0.75274241473088 0.35628908584226 0.81241999424612 127.600 > 29 131 Te 0.24725758526912 0.64371091415774 0.18758000575388 127.600 > 30 132 Te 0.24725758526912 0.64371091415774 0.68758000575388 127.600 > 30 133 Te 0.75274241473088 0.64371091415774 0.06241999424612 127.600 > 31 134 Te 0.75274241473088 0.64371091415774 0.56241999424612 127.600 > 31 135 Te 0.25261454526236 0.63289770322094 0.44675172727257 127.600 > 32 136 Te 0.25261454526236 0.63289770322094 0.94675172727257 127.600 > 32 137 Te 0.74738545473764 0.63289770322094 0.30324827272743 127.600 > 33 138 Te 0.74738545473764 0.63289770322094 0.80324827272743 127.600 > 33 139 Te 0.74738545473764 0.36710229677906 0.05324827272743 127.600 > 34 140 Te 0.74738545473764 0.36710229677906 0.55324827272743 127.600 > 34 141 Te 0.25261454526236 0.36710229677906 0.19675172727257 127.600 > 35 142 Te 0.25261454526236 0.36710229677906 0.69675172727257 127.600 > 35 143 Te 0.24725758526912 0.35628908584226 0.43758000575388 127.600 > 36 144 Te 0.24725758526912 0.35628908584226 0.93758000575388 127.600 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0730667 0.0000000 -0.0651570 0.0000000 6.1597830 0.0000000 -0.0651592 0.0000000 6.8581873 -------------------------- Born effective charges -------------------------- 1 Rb 1.3802853 0.0686717 0.0410003 -0.0188189 1.7684406 0.0850078 -0.1265333 0.0127386 1.2692930 2 Rb 1.3013102 0.0122095 0.0043967 -0.0250310 1.7869378 -0.0153457 -0.0045870 -0.0424618 1.3011209 3 Rb 1.3013102 -0.0122095 0.0043967 0.0250310 1.7869378 0.0153457 -0.0045870 0.0424618 1.3011209 4 Rb 1.3013102 0.0122095 0.0043967 -0.0250310 1.7869378 -0.0153457 -0.0045870 -0.0424618 1.3011209 5 Rb 1.2965021 0.0000000 -0.0367040 0.0000000 1.8422155 0.0000000 0.1310547 -0.0000000 1.4191271 6 Rb 1.2965021 0.0000000 -0.0367040 0.0000000 1.8422155 0.0000000 0.1310547 -0.0000000 1.4191271 7 Rb 1.3802853 -0.0686717 0.0410003 0.0188189 1.7684406 -0.0850078 -0.1265333 -0.0127386 1.2692930 8 Rb 1.3013102 -0.0122095 0.0043967 0.0250310 1.7869378 0.0153457 -0.0045870 0.0424618 1.3011209 9 Cd 2.1888673 0.1137504 -0.1955234 0.0566548 0.9766578 -0.0876342 -0.2828619 -0.3963164 2.4447064 10 Cd 2.1622719 0.2358758 -0.0109689 0.1165877 1.2584383 0.2873170 0.0281017 0.4985019 2.2215083 11 Cd 2.1622719 0.2358758 -0.0109689 0.1165877 1.2584383 0.2873170 0.0281017 0.4985019 2.2215083 12 Cd 2.1622719 -0.2358758 -0.0109689 -0.1165877 1.2584383 -0.2873170 0.0281017 -0.4985019 2.2215083 13 Cd 2.1888673 -0.1137504 -0.1955234 -0.0566548 0.9766578 0.0876342 -0.2828619 0.3963164 2.4447064 14 Cd 2.1888673 0.1137504 -0.1955234 0.0566548 0.9766578 -0.0876342 -0.2828619 -0.3963164 2.4447064 15 Cd 2.1888673 -0.1137504 -0.1955234 -0.0566548 0.9766578 0.0876342 -0.2828619 0.3963164 2.4447064 16 Cd 2.4398631 0.4236629 0.1895902 0.0879604 1.0354104 0.0874191 0.2146988 0.0433043 2.0556570 17 Cd 2.4398631 -0.4236629 0.1895902 -0.0879604 1.0354104 -0.0874191 0.2146988 -0.0433043 2.0556570 18 Cd 2.4398631 0.4236629 0.1895902 0.0879604 1.0354104 0.0874191 0.2146988 0.0433043 2.0556570 19 Cd 2.4398631 -0.4236629 0.1895902 -0.0879604 1.0354104 -0.0874191 0.2146988 -0.0433043 2.0556570 20 Cd 2.1622719 -0.2358758 -0.0109689 -0.1165877 1.2584383 -0.2873170 0.0281017 -0.4985019 2.2215083 21 Te -2.5082215 0.0648980 0.2225642 0.0967971 -1.7221070 0.1878752 0.2122469 0.3275814 -2.1025382 22 Te -2.5082215 -0.0648980 0.2225642 -0.0967971 -1.7221070 -0.1878752 0.2122469 -0.3275814 -2.1025382 23 Te -2.5082215 0.0648980 0.2225642 0.0967971 -1.7221070 0.1878752 0.2122469 0.3275814 -2.1025382 24 Te -2.5082215 -0.0648980 0.2225642 -0.0967971 -1.7221070 -0.1878752 0.2122469 -0.3275814 -2.1025382 25 Te -2.8115333 0.0000000 -0.0580621 0.0000000 -1.4495537 0.0000000 0.1775770 -0.0000000 -2.6938986 26 Te -2.8115333 0.0000000 -0.0580621 0.0000000 -1.4495537 0.0000000 0.1775770 -0.0000000 -2.6938986 27 Te -1.7765565 0.0000000 -0.2970975 0.0000000 -1.8395784 0.0000000 -0.3738400 -0.0000000 -2.4861473 28 Te -1.7765565 0.0000000 -0.2970975 0.0000000 -1.8395784 0.0000000 -0.3738400 -0.0000000 -2.4861473 29 Te -2.5977098 -0.1197613 0.2033960 -0.0549838 -1.7740188 -0.1791563 0.2532762 -0.2492991 -2.1510810 30 Te -2.5977098 -0.1197613 0.2033960 -0.0549838 -1.7740188 -0.1791563 0.2532762 -0.2492991 -2.1510810 31 Te -2.5977098 0.1197613 0.2033960 0.0549838 -1.7740188 0.1791563 0.2532762 0.2492991 -2.1510810 32 Te -2.0307301 0.2484609 -0.2380233 0.1943684 -1.7220805 -0.1003623 -0.3250039 -0.0356250 -2.5235603 33 Te -2.0307301 -0.2484609 -0.2380233 -0.1943684 -1.7220805 0.1003623 -0.3250039 0.0356250 -2.5235603 34 Te -2.0307301 0.2484609 -0.2380233 0.1943684 -1.7220805 -0.1003623 -0.3250039 -0.0356250 -2.5235603 35 Te -2.0307301 -0.2484609 -0.2380233 -0.1943684 -1.7220805 0.1003623 -0.3250039 0.0356250 -2.5235603 36 Te -2.5977098 0.1197613 0.2033960 0.0549838 -1.7740188 0.1791563 0.2532762 0.2492991 -2.1510810 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 27612/27612 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 6012 Number of blocks in projector: 6012 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1316 Use submatrix version of eigh solver. (1) Block: 500 / 1316 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1000 / 1316 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1316 / 1316 (1) 305 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1280 Use submatrix version of eigh solver. (1) Block: 500 / 1280 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1280 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1280 / 1280 (1) 269 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 25 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1280 Use submatrix version of eigh solver. (1) Block: 500 / 1280 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1280 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1280 / 1280 (1) 269 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 25 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 712 Use submatrix version of eigh solver. (1) Block: 500 / 712 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 712 / 712 (1) 203 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 712 Use submatrix version of eigh solver. (1) Block: 500 / 712 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 712 / 712 (1) 203 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 712 Use submatrix version of eigh solver. (1) Block: 500 / 712 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 712 / 712 (1) 203 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (6012, 5926), data: False |-- (712, 701), data: False |-- (712, 9), data: (712, 20) @ (20, 9) |-- (212, 203), data: True |-- (500, 489), data: False |-- (500, 10), data: (500, 21) @ (21, 10) |-- (250, 240), data: True |-- (250, 239), data: True |-- (712, 701), data: False |-- (712, 9), data: (712, 20) @ (20, 9) |-- (212, 203), data: True |-- (500, 489), data: False |-- (500, 10), data: (500, 21) @ (21, 10) |-- (250, 240), data: True |-- (250, 239), data: True |-- (712, 701), data: False |-- (712, 9), data: (712, 20) @ (20, 9) |-- (212, 203), data: True |-- (500, 489), data: False |-- (500, 10), data: (500, 21) @ (21, 10) |-- (250, 240), data: True |-- (250, 239), data: True |-- (1280, 1264), data: False |-- (1280, 25), data: (1280, 41) @ (41, 25) |-- (280, 269), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1280, 1264), data: False |-- (1280, 25), data: (1280, 41) @ (41, 25) |-- (280, 269), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1316, 1295), data: False |-- (1316, 28), data: (1316, 49) @ (49, 28) |-- (316, 305), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 479), data: False |-- (500, 19), data: (500, 40) @ (40, 19) |-- (250, 231), data: True |-- (250, 229), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 2.012 Solver_block: 200 / 1120 - Time: 1.831 Solver_block: 300 / 1120 - Time: 1.816 Solver_block: 400 / 1120 - Time: 1.816 Solver_block: 500 / 1120 - Time: 1.815 Solver_block: 600 / 1120 - Time: 1.814 Solver_block: 700 / 1120 - Time: 1.806 Solver_block: 800 / 1120 - Time: 1.807 Solver_block: 900 / 1120 - Time: 1.819 Solver_block: 1000 / 1120 - Time: 1.807 Solver_block: 1100 / 1120 - Time: 1.812 Solver_block: 1120 / 1120 - Time: 0.545 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 21.212 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 27612/27612 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 6012 Number of blocks in projector: 6012 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1316 Use submatrix version of eigh solver. (1) Block: 500 / 1316 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1000 / 1316 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1316 / 1316 (1) 305 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1280 Use submatrix version of eigh solver. (1) Block: 500 / 1280 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1280 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1280 / 1280 (1) 269 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 25 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1280 Use submatrix version of eigh solver. (1) Block: 500 / 1280 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1280 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1280 / 1280 (1) 269 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 25 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 712 Use submatrix version of eigh solver. (1) Block: 500 / 712 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 712 / 712 (1) 203 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 712 Use submatrix version of eigh solver. (1) Block: 500 / 712 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 712 / 712 (1) 203 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 712 Use submatrix version of eigh solver. (1) Block: 500 / 712 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 712 / 712 (1) 203 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (6012, 5926), data: False |-- (712, 701), data: False |-- (712, 9), data: (712, 20) @ (20, 9) |-- (212, 203), data: True |-- (500, 489), data: False |-- (500, 10), data: (500, 21) @ (21, 10) |-- (250, 240), data: True |-- (250, 239), data: True |-- (712, 701), data: False |-- (712, 9), data: (712, 20) @ (20, 9) |-- (212, 203), data: True |-- (500, 489), data: False |-- (500, 10), data: (500, 21) @ (21, 10) |-- (250, 240), data: True |-- (250, 239), data: True |-- (712, 701), data: False |-- (712, 9), data: (712, 20) @ (20, 9) |-- (212, 203), data: True |-- (500, 489), data: False |-- (500, 10), data: (500, 21) @ (21, 10) |-- (250, 240), data: True |-- (250, 239), data: True |-- (1280, 1264), data: False |-- (1280, 25), data: (1280, 41) @ (41, 25) |-- (280, 269), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1280, 1264), data: False |-- (1280, 25), data: (1280, 41) @ (41, 25) |-- (280, 269), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1316, 1295), data: False |-- (1316, 28), data: (1316, 49) @ (49, 28) |-- (316, 305), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 479), data: False |-- (500, 19), data: (500, 40) @ (40, 19) |-- (250, 231), data: True |-- (250, 229), 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 08:28:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:28:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.209681088951550 -7.687443124999999 0.000000000000000 b 7.209681088951550 7.687443124999999 0.000000000000000 c -5.719495393873139 0.000000000000000 11.541935881050449 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 2 Rb 0.74922647001211 0.75521543067676 0.13713194307370 85.468 3 Rb 0.75521543067676 0.74922647001210 0.63713194307370 85.468 4 Rb 0.25077352998789 0.24478456932324 0.86286805692630 85.468 5 Rb 0.50108176422428 0.49891823577572 0.25000000000000 85.468 6 Rb 0.49891823577572 0.50108176422428 0.75000000000000 85.468 7 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 8 Rb 0.24478456932324 0.25077352998789 0.36286805692630 85.468 9 Cd 0.40911597998695 0.88652088105709 0.69841720113024 112.411 10 Cd 0.12187685785123 0.65040762989045 0.08925802023341 112.411 11 Cd 0.87812314214877 0.34959237010955 0.91074197976659 112.411 12 Cd 0.65040762989045 0.12187685785123 0.58925802023341 112.411 13 Cd 0.11347911894291 0.59088402001305 0.80158279886976 112.411 14 Cd 0.59088402001305 0.11347911894291 0.30158279886976 112.411 15 Cd 0.88652088105709 0.40911597998695 0.19841720113024 112.411 16 Cd 0.38163498715385 0.85709119308152 0.95691346194476 112.411 17 Cd 0.14290880691848 0.61836501284615 0.54308653805524 112.411 18 Cd 0.61836501284615 0.14290880691848 0.04308653805524 112.411 19 Cd 0.85709119308152 0.38163498715385 0.45691346194476 112.411 20 Cd 0.34959237010955 0.87812314214877 0.41074197976659 112.411 21 Te 0.34386229164667 0.61963390333486 0.00297788296484 127.600 22 Te 0.38036609666514 0.65613770835333 0.49702211703516 127.600 23 Te 0.65613770835333 0.38036609666514 0.99702211703516 127.600 24 Te 0.61963390333486 0.34386229164667 0.50297788296484 127.600 25 Te 0.84196893429370 0.15803106570630 0.25000000000000 127.600 26 Te 0.15803106570630 0.84196893429370 0.75000000000000 127.600 27 Te 0.11315499445088 0.88684500554912 0.25000000000000 127.600 28 Te 0.88684500554912 0.11315499445088 0.75000000000000 127.600 29 Te 0.39645332888862 0.10903150057315 0.62483998849225 127.600 30 Te 0.60354667111138 0.89096849942685 0.37516001150776 127.600 31 Te 0.10903150057315 0.39645332888862 0.12483998849224 127.600 32 Te 0.61971684204142 0.88551224848330 0.89350345454514 127.600 33 Te 0.11448775151670 0.38028315795858 0.60649654545486 127.600 34 Te 0.38028315795858 0.11448775151670 0.10649654545486 127.600 35 Te 0.88551224848330 0.61971684204142 0.39350345454514 127.600 36 Te 0.89096849942685 0.60354667111138 0.87516001150775 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.419362177903100 0.000000000000000 0.000000000000000 b 0.000000000000000 15.374886249999998 0.000000000000000 c -11.438990787746278 0.000000000000000 23.083871762100898 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 1 3 Rb 0.75222095034443 0.00299448033233 0.06856597153685 85.468 > 3 4 Rb 0.75222095034443 0.00299448033233 0.56856597153685 85.468 > 3 5 Rb 0.75222095034443 0.99700551966767 0.31856597153685 85.468 > 5 6 Rb 0.75222095034443 0.99700551966767 0.81856597153685 85.468 > 5 7 Rb 0.24777904965557 0.99700551966767 0.43143402846315 85.468 > 7 8 Rb 0.24777904965557 0.99700551966767 0.93143402846315 85.468 > 7 9 Rb 0.50000000000000 0.99891823577572 0.12500000000000 85.468 > 9 10 Rb 0.50000000000000 0.99891823577572 0.62500000000000 85.468 > 9 11 Rb 0.50000000000000 0.00108176422428 0.37500000000000 85.468 > 11 12 Rb 0.50000000000000 0.00108176422428 0.87500000000000 85.468 > 11 13 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 13 14 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 13 15 Rb 0.24777904965557 0.00299448033233 0.18143402846315 85.468 > 15 16 Rb 0.24777904965557 0.00299448033233 0.68143402846315 85.468 > 15 17 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 1 18 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 1 19 Rb 0.25222095034443 0.50299448033233 0.06856597153685 85.468 > 3 20 Rb 0.25222095034443 0.50299448033233 0.56856597153685 85.468 > 3 21 Rb 0.25222095034443 0.49700551966767 0.31856597153685 85.468 > 5 22 Rb 0.25222095034443 0.49700551966767 0.81856597153685 85.468 > 5 23 Rb 0.74777904965557 0.49700551966767 0.43143402846315 85.468 > 7 24 Rb 0.74777904965557 0.49700551966767 0.93143402846315 85.468 > 7 25 Rb 0.00000000000000 0.49891823577572 0.12500000000000 85.468 > 9 26 Rb 0.00000000000000 0.49891823577572 0.62500000000000 85.468 > 9 27 Rb 0.00000000000000 0.50108176422428 0.37500000000000 85.468 > 11 28 Rb 0.00000000000000 0.50108176422428 0.87500000000000 85.468 > 11 29 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 13 30 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 13 31 Rb 0.74777904965557 0.50299448033233 0.18143402846315 85.468 > 15 32 Rb 0.74777904965557 0.50299448033233 0.68143402846315 85.468 > 15 33 Cd 0.64781843052202 0.23870245053507 0.34920860056512 112.411 > 33 34 Cd 0.64781843052202 0.23870245053507 0.84920860056512 112.411 > 33 35 Cd 0.38614224387084 0.26426538601961 0.04462901011671 112.411 > 35 36 Cd 0.38614224387084 0.26426538601961 0.54462901011671 112.411 > 35 37 Cd 0.61385775612916 0.73573461398039 0.45537098988329 112.411 > 37 38 Cd 0.61385775612916 0.73573461398039 0.95537098988329 112.411 > 37 39 Cd 0.38614224387084 0.73573461398039 0.29462901011671 112.411 > 39 40 Cd 0.38614224387084 0.73573461398039 0.79462901011671 112.411 > 39 41 Cd 0.35218156947798 0.23870245053507 0.40079139943488 112.411 > 41 42 Cd 0.35218156947798 0.23870245053507 0.90079139943488 112.411 > 41 43 Cd 0.35218156947798 0.76129754946493 0.15079139943488 112.411 > 43 44 Cd 0.35218156947798 0.76129754946493 0.65079139943488 112.411 > 43 45 Cd 0.64781843052202 0.76129754946493 0.09920860056512 112.411 > 45 46 Cd 0.64781843052202 0.76129754946493 0.59920860056512 112.411 > 45 47 Cd 0.61936309011768 0.23772810296384 0.47845673097238 112.411 > 47 48 Cd 0.61936309011768 0.23772810296384 0.97845673097238 112.411 > 47 49 Cd 0.38063690988232 0.23772810296384 0.27154326902762 112.411 > 49 50 Cd 0.38063690988232 0.23772810296384 0.77154326902762 112.411 > 49 51 Cd 0.38063690988232 0.76227189703616 0.02154326902762 112.411 > 51 52 Cd 0.38063690988232 0.76227189703616 0.52154326902762 112.411 > 51 53 Cd 0.61936309011768 0.76227189703616 0.22845673097238 112.411 > 53 54 Cd 0.61936309011768 0.76227189703616 0.72845673097238 112.411 > 53 55 Cd 0.61385775612916 0.26426538601961 0.20537098988329 112.411 > 55 56 Cd 0.61385775612916 0.26426538601961 0.70537098988329 112.411 > 55 57 Cd 0.14781843052202 0.73870245053507 0.34920860056512 112.411 > 33 58 Cd 0.14781843052202 0.73870245053507 0.84920860056512 112.411 > 33 59 Cd 0.88614224387084 0.76426538601961 0.04462901011671 112.411 > 35 60 Cd 0.88614224387084 0.76426538601961 0.54462901011671 112.411 > 35 61 Cd 0.11385775612916 0.23573461398039 0.45537098988329 112.411 > 37 62 Cd 0.11385775612916 0.23573461398039 0.95537098988329 112.411 > 37 63 Cd 0.88614224387084 0.23573461398039 0.29462901011671 112.411 > 39 64 Cd 0.88614224387084 0.23573461398039 0.79462901011671 112.411 > 39 65 Cd 0.85218156947798 0.73870245053507 0.40079139943488 112.411 > 41 66 Cd 0.85218156947798 0.73870245053507 0.90079139943488 112.411 > 41 67 Cd 0.85218156947798 0.26129754946493 0.15079139943488 112.411 > 43 68 Cd 0.85218156947798 0.26129754946493 0.65079139943488 112.411 > 43 69 Cd 0.14781843052202 0.26129754946493 0.09920860056512 112.411 > 45 70 Cd 0.14781843052202 0.26129754946493 0.59920860056512 112.411 > 45 71 Cd 0.11936309011769 0.73772810296384 0.47845673097238 112.411 > 47 72 Cd 0.11936309011769 0.73772810296384 0.97845673097238 112.411 > 47 73 Cd 0.88063690988232 0.73772810296384 0.27154326902762 112.411 > 49 74 Cd 0.88063690988232 0.73772810296384 0.77154326902762 112.411 > 49 75 Cd 0.88063690988232 0.26227189703616 0.02154326902762 112.411 > 51 76 Cd 0.88063690988232 0.26227189703616 0.52154326902762 112.411 > 51 77 Cd 0.11936309011769 0.26227189703616 0.22845673097238 112.411 > 53 78 Cd 0.11936309011769 0.26227189703616 0.72845673097238 112.411 > 53 79 Cd 0.11385775612916 0.76426538601961 0.20537098988329 112.411 > 55 80 Cd 0.11385775612916 0.76426538601961 0.70537098988329 112.411 > 55 81 Te 0.48174809749076 0.13788580584409 0.00148894148242 127.600 > 81 82 Te 0.48174809749076 0.13788580584409 0.50148894148242 127.600 > 81 83 Te 0.51825190250924 0.13788580584409 0.24851105851758 127.600 > 83 84 Te 0.51825190250924 0.13788580584409 0.74851105851758 127.600 > 83 85 Te 0.51825190250924 0.86211419415590 0.49851105851758 127.600 > 85 86 Te 0.51825190250924 0.86211419415590 0.99851105851758 127.600 > 85 87 Te 0.48174809749076 0.86211419415590 0.25148894148242 127.600 > 87 88 Te 0.48174809749076 0.86211419415590 0.75148894148242 127.600 > 87 89 Te 0.50000000000000 0.65803106570630 0.12500000000000 127.600 > 89 90 Te 0.50000000000000 0.65803106570630 0.62500000000000 127.600 > 89 91 Te 0.50000000000000 0.34196893429370 0.37500000000000 127.600 > 91 92 Te 0.50000000000000 0.34196893429370 0.87500000000000 127.600 > 91 93 Te 0.50000000000000 0.38684500554912 0.12500000000000 127.600 > 93 94 Te 0.50000000000000 0.38684500554912 0.62500000000000 127.600 > 93 95 Te 0.50000000000000 0.61315499445088 0.37500000000000 127.600 > 95 96 Te 0.50000000000000 0.61315499445088 0.87500000000000 127.600 > 95 97 Te 0.25274241473088 0.85628908584226 0.31241999424612 127.600 > 97 98 Te 0.25274241473088 0.85628908584226 0.81241999424612 127.600 > 97 99 Te 0.74725758526912 0.14371091415774 0.18758000575388 127.600 > 99 100 Te 0.74725758526912 0.14371091415774 0.68758000575388 127.600 > 99 101 Te 0.25274241473088 0.14371091415774 0.06241999424612 127.600 > 101 102 Te 0.25274241473088 0.14371091415774 0.56241999424612 127.600 > 101 103 Te 0.75261454526236 0.13289770322094 0.44675172727257 127.600 > 103 104 Te 0.75261454526236 0.13289770322094 0.94675172727257 127.600 > 103 105 Te 0.24738545473764 0.13289770322094 0.30324827272743 127.600 > 105 106 Te 0.24738545473764 0.13289770322094 0.80324827272743 127.600 > 105 107 Te 0.24738545473764 0.86710229677906 0.05324827272743 127.600 > 107 108 Te 0.24738545473764 0.86710229677906 0.55324827272743 127.600 > 107 109 Te 0.75261454526236 0.86710229677906 0.19675172727257 127.600 > 109 110 Te 0.75261454526236 0.86710229677906 0.69675172727257 127.600 > 109 111 Te 0.74725758526912 0.85628908584226 0.43758000575388 127.600 > 111 112 Te 0.74725758526912 0.85628908584226 0.93758000575388 127.600 > 111 113 Te 0.98174809749076 0.63788580584410 0.00148894148242 127.600 > 81 114 Te 0.98174809749076 0.63788580584410 0.50148894148242 127.600 > 81 115 Te 0.01825190250924 0.63788580584410 0.24851105851758 127.600 > 83 116 Te 0.01825190250924 0.63788580584410 0.74851105851758 127.600 > 83 117 Te 0.01825190250924 0.36211419415591 0.49851105851758 127.600 > 85 118 Te 0.01825190250924 0.36211419415591 0.99851105851758 127.600 > 85 119 Te 0.98174809749076 0.36211419415591 0.25148894148242 127.600 > 87 120 Te 0.98174809749076 0.36211419415591 0.75148894148242 127.600 > 87 121 Te 0.00000000000000 0.15803106570630 0.12500000000000 127.600 > 89 122 Te 0.00000000000000 0.15803106570630 0.62500000000000 127.600 > 89 123 Te 0.00000000000000 0.84196893429370 0.37500000000000 127.600 > 91 124 Te 0.00000000000000 0.84196893429370 0.87500000000000 127.600 > 91 125 Te 0.00000000000000 0.88684500554912 0.12500000000000 127.600 > 93 126 Te 0.00000000000000 0.88684500554912 0.62500000000000 127.600 > 93 127 Te 0.00000000000000 0.11315499445088 0.37500000000000 127.600 > 95 128 Te 0.00000000000000 0.11315499445088 0.87500000000000 127.600 > 95 129 Te 0.75274241473088 0.35628908584226 0.31241999424612 127.600 > 97 130 Te 0.75274241473088 0.35628908584226 0.81241999424612 127.600 > 97 131 Te 0.24725758526912 0.64371091415774 0.18758000575388 127.600 > 99 132 Te 0.24725758526912 0.64371091415774 0.68758000575388 127.600 > 99 133 Te 0.75274241473088 0.64371091415774 0.06241999424612 127.600 > 101 134 Te 0.75274241473088 0.64371091415774 0.56241999424612 127.600 > 101 135 Te 0.25261454526236 0.63289770322094 0.44675172727257 127.600 > 103 136 Te 0.25261454526236 0.63289770322094 0.94675172727257 127.600 > 103 137 Te 0.74738545473764 0.63289770322094 0.30324827272743 127.600 > 105 138 Te 0.74738545473764 0.63289770322094 0.80324827272743 127.600 > 105 139 Te 0.74738545473764 0.36710229677906 0.05324827272743 127.600 > 107 140 Te 0.74738545473764 0.36710229677906 0.55324827272743 127.600 > 107 141 Te 0.25261454526236 0.36710229677906 0.19675172727257 127.600 > 109 142 Te 0.25261454526236 0.36710229677906 0.69675172727257 127.600 > 109 143 Te 0.24725758526912 0.35628908584226 0.43758000575388 127.600 > 111 144 Te 0.24725758526912 0.35628908584226 0.93758000575388 127.600 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0730667 0.0000000 -0.0651570 0.0000000 6.1597830 0.0000000 -0.0651592 0.0000000 6.8581873 -------------------------- Born effective charges -------------------------- 1 Rb 1.3802853 0.0686717 0.0410003 -0.0188189 1.7684406 0.0850078 -0.1265333 0.0127386 1.2692930 2 Rb 1.3013102 0.0122095 0.0043967 -0.0250310 1.7869378 -0.0153457 -0.0045870 -0.0424618 1.3011209 3 Rb 1.3013102 -0.0122095 0.0043967 0.0250310 1.7869378 0.0153457 -0.0045870 0.0424618 1.3011209 4 Rb 1.3013102 0.0122095 0.0043967 -0.0250310 1.7869378 -0.0153457 -0.0045870 -0.0424618 1.3011209 5 Rb 1.2965021 0.0000000 -0.0367040 0.0000000 1.8422155 0.0000000 0.1310547 -0.0000000 1.4191271 6 Rb 1.2965021 0.0000000 -0.0367040 0.0000000 1.8422155 0.0000000 0.1310547 -0.0000000 1.4191271 7 Rb 1.3802853 -0.0686717 0.0410003 0.0188189 1.7684406 -0.0850078 -0.1265333 -0.0127386 1.2692930 8 Rb 1.3013102 -0.0122095 0.0043967 0.0250310 1.7869378 0.0153457 -0.0045870 0.0424618 1.3011209 9 Cd 2.1888673 0.1137504 -0.1955234 0.0566548 0.9766578 -0.0876342 -0.2828619 -0.3963164 2.4447064 10 Cd 2.1622719 0.2358758 -0.0109689 0.1165877 1.2584383 0.2873170 0.0281017 0.4985019 2.2215083 11 Cd 2.1622719 0.2358758 -0.0109689 0.1165877 1.2584383 0.2873170 0.0281017 0.4985019 2.2215083 12 Cd 2.1622719 -0.2358758 -0.0109689 -0.1165877 1.2584383 -0.2873170 0.0281017 -0.4985019 2.2215083 13 Cd 2.1888673 -0.1137504 -0.1955234 -0.0566548 0.9766578 0.0876342 -0.2828619 0.3963164 2.4447064 14 Cd 2.1888673 0.1137504 -0.1955234 0.0566548 0.9766578 -0.0876342 -0.2828619 -0.3963164 2.4447064 15 Cd 2.1888673 -0.1137504 -0.1955234 -0.0566548 0.9766578 0.0876342 -0.2828619 0.3963164 2.4447064 16 Cd 2.4398631 0.4236629 0.1895902 0.0879604 1.0354104 0.0874191 0.2146988 0.0433043 2.0556570 17 Cd 2.4398631 -0.4236629 0.1895902 -0.0879604 1.0354104 -0.0874191 0.2146988 -0.0433043 2.0556570 18 Cd 2.4398631 0.4236629 0.1895902 0.0879604 1.0354104 0.0874191 0.2146988 0.0433043 2.0556570 19 Cd 2.4398631 -0.4236629 0.1895902 -0.0879604 1.0354104 -0.0874191 0.2146988 -0.0433043 2.0556570 20 Cd 2.1622719 -0.2358758 -0.0109689 -0.1165877 1.2584383 -0.2873170 0.0281017 -0.4985019 2.2215083 21 Te -2.5082215 0.0648980 0.2225642 0.0967971 -1.7221070 0.1878752 0.2122469 0.3275814 -2.1025382 22 Te -2.5082215 -0.0648980 0.2225642 -0.0967971 -1.7221070 -0.1878752 0.2122469 -0.3275814 -2.1025382 23 Te -2.5082215 0.0648980 0.2225642 0.0967971 -1.7221070 0.1878752 0.2122469 0.3275814 -2.1025382 24 Te -2.5082215 -0.0648980 0.2225642 -0.0967971 -1.7221070 -0.1878752 0.2122469 -0.3275814 -2.1025382 25 Te -2.8115333 0.0000000 -0.0580621 0.0000000 -1.4495537 0.0000000 0.1775770 -0.0000000 -2.6938986 26 Te -2.8115333 0.0000000 -0.0580621 0.0000000 -1.4495537 0.0000000 0.1775770 -0.0000000 -2.6938986 27 Te -1.7765565 0.0000000 -0.2970975 0.0000000 -1.8395784 0.0000000 -0.3738400 -0.0000000 -2.4861473 28 Te -1.7765565 0.0000000 -0.2970975 0.0000000 -1.8395784 0.0000000 -0.3738400 -0.0000000 -2.4861473 29 Te -2.5977098 -0.1197613 0.2033960 -0.0549838 -1.7740188 -0.1791563 0.2532762 -0.2492991 -2.1510810 30 Te -2.5977098 -0.1197613 0.2033960 -0.0549838 -1.7740188 -0.1791563 0.2532762 -0.2492991 -2.1510810 31 Te -2.5977098 0.1197613 0.2033960 0.0549838 -1.7740188 0.1791563 0.2532762 0.2492991 -2.1510810 32 Te -2.0307301 0.2484609 -0.2380233 0.1943684 -1.7220805 -0.1003623 -0.3250039 -0.0356250 -2.5235603 33 Te -2.0307301 -0.2484609 -0.2380233 -0.1943684 -1.7220805 0.1003623 -0.3250039 0.0356250 -2.5235603 34 Te -2.0307301 0.2484609 -0.2380233 0.1943684 -1.7220805 -0.1003623 -0.3250039 -0.0356250 -2.5235603 35 Te -2.0307301 -0.2484609 -0.2380233 -0.1943684 -1.7220805 0.1003623 -0.3250039 0.0356250 -2.5235603 36 Te -2.5977098 0.1197613 0.2033960 0.0549838 -1.7740188 0.1791563 0.2532762 0.2492991 -2.1510810 ---------------------------------------------------------------------------- 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 3, 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 47, 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 89, 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 93, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 97, 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 103, 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 08:30:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:30:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.209681088951550 -7.687443124999999 0.000000000000000 b 7.209681088951550 7.687443124999999 0.000000000000000 c -5.719495393873139 0.000000000000000 11.541935881050449 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 2 Rb 0.74922647001211 0.75521543067676 0.13713194307370 85.468 3 Rb 0.75521543067676 0.74922647001210 0.63713194307370 85.468 4 Rb 0.25077352998789 0.24478456932324 0.86286805692630 85.468 5 Rb 0.50108176422428 0.49891823577572 0.25000000000000 85.468 6 Rb 0.49891823577572 0.50108176422428 0.75000000000000 85.468 7 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 8 Rb 0.24478456932324 0.25077352998789 0.36286805692630 85.468 9 Cd 0.40911597998695 0.88652088105709 0.69841720113024 112.411 10 Cd 0.12187685785123 0.65040762989045 0.08925802023341 112.411 11 Cd 0.87812314214877 0.34959237010955 0.91074197976659 112.411 12 Cd 0.65040762989045 0.12187685785123 0.58925802023341 112.411 13 Cd 0.11347911894291 0.59088402001305 0.80158279886976 112.411 14 Cd 0.59088402001305 0.11347911894291 0.30158279886976 112.411 15 Cd 0.88652088105709 0.40911597998695 0.19841720113024 112.411 16 Cd 0.38163498715385 0.85709119308152 0.95691346194476 112.411 17 Cd 0.14290880691848 0.61836501284615 0.54308653805524 112.411 18 Cd 0.61836501284615 0.14290880691848 0.04308653805524 112.411 19 Cd 0.85709119308152 0.38163498715385 0.45691346194476 112.411 20 Cd 0.34959237010955 0.87812314214877 0.41074197976659 112.411 21 Te 0.34386229164667 0.61963390333486 0.00297788296484 127.600 22 Te 0.38036609666514 0.65613770835333 0.49702211703516 127.600 23 Te 0.65613770835333 0.38036609666514 0.99702211703516 127.600 24 Te 0.61963390333486 0.34386229164667 0.50297788296484 127.600 25 Te 0.84196893429370 0.15803106570630 0.25000000000000 127.600 26 Te 0.15803106570630 0.84196893429370 0.75000000000000 127.600 27 Te 0.11315499445088 0.88684500554912 0.25000000000000 127.600 28 Te 0.88684500554912 0.11315499445088 0.75000000000000 127.600 29 Te 0.39645332888862 0.10903150057315 0.62483998849225 127.600 30 Te 0.60354667111138 0.89096849942685 0.37516001150776 127.600 31 Te 0.10903150057315 0.39645332888862 0.12483998849224 127.600 32 Te 0.61971684204142 0.88551224848330 0.89350345454514 127.600 33 Te 0.11448775151670 0.38028315795858 0.60649654545486 127.600 34 Te 0.38028315795858 0.11448775151670 0.10649654545486 127.600 35 Te 0.88551224848330 0.61971684204142 0.39350345454514 127.600 36 Te 0.89096849942685 0.60354667111138 0.87516001150775 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.419362177903100 0.000000000000000 0.000000000000000 b 0.000000000000000 15.374886249999998 0.000000000000000 c -11.438990787746278 0.000000000000000 23.083871762100898 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 1 3 Rb 0.75222095034443 0.00299448033233 0.06856597153685 85.468 > 3 4 Rb 0.75222095034443 0.00299448033233 0.56856597153685 85.468 > 3 5 Rb 0.75222095034443 0.99700551966767 0.31856597153685 85.468 > 5 6 Rb 0.75222095034443 0.99700551966767 0.81856597153685 85.468 > 5 7 Rb 0.24777904965557 0.99700551966767 0.43143402846315 85.468 > 7 8 Rb 0.24777904965557 0.99700551966767 0.93143402846315 85.468 > 7 9 Rb 0.50000000000000 0.99891823577572 0.12500000000000 85.468 > 9 10 Rb 0.50000000000000 0.99891823577572 0.62500000000000 85.468 > 9 11 Rb 0.50000000000000 0.00108176422428 0.37500000000000 85.468 > 11 12 Rb 0.50000000000000 0.00108176422428 0.87500000000000 85.468 > 11 13 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 13 14 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 13 15 Rb 0.24777904965557 0.00299448033233 0.18143402846315 85.468 > 15 16 Rb 0.24777904965557 0.00299448033233 0.68143402846315 85.468 > 15 17 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 1 18 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 1 19 Rb 0.25222095034443 0.50299448033233 0.06856597153685 85.468 > 3 20 Rb 0.25222095034443 0.50299448033233 0.56856597153685 85.468 > 3 21 Rb 0.25222095034443 0.49700551966767 0.31856597153685 85.468 > 5 22 Rb 0.25222095034443 0.49700551966767 0.81856597153685 85.468 > 5 23 Rb 0.74777904965557 0.49700551966767 0.43143402846315 85.468 > 7 24 Rb 0.74777904965557 0.49700551966767 0.93143402846315 85.468 > 7 25 Rb 0.00000000000000 0.49891823577572 0.12500000000000 85.468 > 9 26 Rb 0.00000000000000 0.49891823577572 0.62500000000000 85.468 > 9 27 Rb 0.00000000000000 0.50108176422428 0.37500000000000 85.468 > 11 28 Rb 0.00000000000000 0.50108176422428 0.87500000000000 85.468 > 11 29 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 13 30 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 13 31 Rb 0.74777904965557 0.50299448033233 0.18143402846315 85.468 > 15 32 Rb 0.74777904965557 0.50299448033233 0.68143402846315 85.468 > 15 33 Cd 0.64781843052202 0.23870245053507 0.34920860056512 112.411 > 33 34 Cd 0.64781843052202 0.23870245053507 0.84920860056512 112.411 > 33 35 Cd 0.38614224387084 0.26426538601961 0.04462901011671 112.411 > 35 36 Cd 0.38614224387084 0.26426538601961 0.54462901011671 112.411 > 35 37 Cd 0.61385775612916 0.73573461398039 0.45537098988329 112.411 > 37 38 Cd 0.61385775612916 0.73573461398039 0.95537098988329 112.411 > 37 39 Cd 0.38614224387084 0.73573461398039 0.29462901011671 112.411 > 39 40 Cd 0.38614224387084 0.73573461398039 0.79462901011671 112.411 > 39 41 Cd 0.35218156947798 0.23870245053507 0.40079139943488 112.411 > 41 42 Cd 0.35218156947798 0.23870245053507 0.90079139943488 112.411 > 41 43 Cd 0.35218156947798 0.76129754946493 0.15079139943488 112.411 > 43 44 Cd 0.35218156947798 0.76129754946493 0.65079139943488 112.411 > 43 45 Cd 0.64781843052202 0.76129754946493 0.09920860056512 112.411 > 45 46 Cd 0.64781843052202 0.76129754946493 0.59920860056512 112.411 > 45 47 Cd 0.61936309011768 0.23772810296384 0.47845673097238 112.411 > 47 48 Cd 0.61936309011768 0.23772810296384 0.97845673097238 112.411 > 47 49 Cd 0.38063690988232 0.23772810296384 0.27154326902762 112.411 > 49 50 Cd 0.38063690988232 0.23772810296384 0.77154326902762 112.411 > 49 51 Cd 0.38063690988232 0.76227189703616 0.02154326902762 112.411 > 51 52 Cd 0.38063690988232 0.76227189703616 0.52154326902762 112.411 > 51 53 Cd 0.61936309011768 0.76227189703616 0.22845673097238 112.411 > 53 54 Cd 0.61936309011768 0.76227189703616 0.72845673097238 112.411 > 53 55 Cd 0.61385775612916 0.26426538601961 0.20537098988329 112.411 > 55 56 Cd 0.61385775612916 0.26426538601961 0.70537098988329 112.411 > 55 57 Cd 0.14781843052202 0.73870245053507 0.34920860056512 112.411 > 33 58 Cd 0.14781843052202 0.73870245053507 0.84920860056512 112.411 > 33 59 Cd 0.88614224387084 0.76426538601961 0.04462901011671 112.411 > 35 60 Cd 0.88614224387084 0.76426538601961 0.54462901011671 112.411 > 35 61 Cd 0.11385775612916 0.23573461398039 0.45537098988329 112.411 > 37 62 Cd 0.11385775612916 0.23573461398039 0.95537098988329 112.411 > 37 63 Cd 0.88614224387084 0.23573461398039 0.29462901011671 112.411 > 39 64 Cd 0.88614224387084 0.23573461398039 0.79462901011671 112.411 > 39 65 Cd 0.85218156947798 0.73870245053507 0.40079139943488 112.411 > 41 66 Cd 0.85218156947798 0.73870245053507 0.90079139943488 112.411 > 41 67 Cd 0.85218156947798 0.26129754946493 0.15079139943488 112.411 > 43 68 Cd 0.85218156947798 0.26129754946493 0.65079139943488 112.411 > 43 69 Cd 0.14781843052202 0.26129754946493 0.09920860056512 112.411 > 45 70 Cd 0.14781843052202 0.26129754946493 0.59920860056512 112.411 > 45 71 Cd 0.11936309011769 0.73772810296384 0.47845673097238 112.411 > 47 72 Cd 0.11936309011769 0.73772810296384 0.97845673097238 112.411 > 47 73 Cd 0.88063690988232 0.73772810296384 0.27154326902762 112.411 > 49 74 Cd 0.88063690988232 0.73772810296384 0.77154326902762 112.411 > 49 75 Cd 0.88063690988232 0.26227189703616 0.02154326902762 112.411 > 51 76 Cd 0.88063690988232 0.26227189703616 0.52154326902762 112.411 > 51 77 Cd 0.11936309011769 0.26227189703616 0.22845673097238 112.411 > 53 78 Cd 0.11936309011769 0.26227189703616 0.72845673097238 112.411 > 53 79 Cd 0.11385775612916 0.76426538601961 0.20537098988329 112.411 > 55 80 Cd 0.11385775612916 0.76426538601961 0.70537098988329 112.411 > 55 81 Te 0.48174809749076 0.13788580584409 0.00148894148242 127.600 > 81 82 Te 0.48174809749076 0.13788580584409 0.50148894148242 127.600 > 81 83 Te 0.51825190250924 0.13788580584409 0.24851105851758 127.600 > 83 84 Te 0.51825190250924 0.13788580584409 0.74851105851758 127.600 > 83 85 Te 0.51825190250924 0.86211419415590 0.49851105851758 127.600 > 85 86 Te 0.51825190250924 0.86211419415590 0.99851105851758 127.600 > 85 87 Te 0.48174809749076 0.86211419415590 0.25148894148242 127.600 > 87 88 Te 0.48174809749076 0.86211419415590 0.75148894148242 127.600 > 87 89 Te 0.50000000000000 0.65803106570630 0.12500000000000 127.600 > 89 90 Te 0.50000000000000 0.65803106570630 0.62500000000000 127.600 > 89 91 Te 0.50000000000000 0.34196893429370 0.37500000000000 127.600 > 91 92 Te 0.50000000000000 0.34196893429370 0.87500000000000 127.600 > 91 93 Te 0.50000000000000 0.38684500554912 0.12500000000000 127.600 > 93 94 Te 0.50000000000000 0.38684500554912 0.62500000000000 127.600 > 93 95 Te 0.50000000000000 0.61315499445088 0.37500000000000 127.600 > 95 96 Te 0.50000000000000 0.61315499445088 0.87500000000000 127.600 > 95 97 Te 0.25274241473088 0.85628908584226 0.31241999424612 127.600 > 97 98 Te 0.25274241473088 0.85628908584226 0.81241999424612 127.600 > 97 99 Te 0.74725758526912 0.14371091415774 0.18758000575388 127.600 > 99 100 Te 0.74725758526912 0.14371091415774 0.68758000575388 127.600 > 99 101 Te 0.25274241473088 0.14371091415774 0.06241999424612 127.600 > 101 102 Te 0.25274241473088 0.14371091415774 0.56241999424612 127.600 > 101 103 Te 0.75261454526236 0.13289770322094 0.44675172727257 127.600 > 103 104 Te 0.75261454526236 0.13289770322094 0.94675172727257 127.600 > 103 105 Te 0.24738545473764 0.13289770322094 0.30324827272743 127.600 > 105 106 Te 0.24738545473764 0.13289770322094 0.80324827272743 127.600 > 105 107 Te 0.24738545473764 0.86710229677906 0.05324827272743 127.600 > 107 108 Te 0.24738545473764 0.86710229677906 0.55324827272743 127.600 > 107 109 Te 0.75261454526236 0.86710229677906 0.19675172727257 127.600 > 109 110 Te 0.75261454526236 0.86710229677906 0.69675172727257 127.600 > 109 111 Te 0.74725758526912 0.85628908584226 0.43758000575388 127.600 > 111 112 Te 0.74725758526912 0.85628908584226 0.93758000575388 127.600 > 111 113 Te 0.98174809749076 0.63788580584410 0.00148894148242 127.600 > 81 114 Te 0.98174809749076 0.63788580584410 0.50148894148242 127.600 > 81 115 Te 0.01825190250924 0.63788580584410 0.24851105851758 127.600 > 83 116 Te 0.01825190250924 0.63788580584410 0.74851105851758 127.600 > 83 117 Te 0.01825190250924 0.36211419415591 0.49851105851758 127.600 > 85 118 Te 0.01825190250924 0.36211419415591 0.99851105851758 127.600 > 85 119 Te 0.98174809749076 0.36211419415591 0.25148894148242 127.600 > 87 120 Te 0.98174809749076 0.36211419415591 0.75148894148242 127.600 > 87 121 Te 0.00000000000000 0.15803106570630 0.12500000000000 127.600 > 89 122 Te 0.00000000000000 0.15803106570630 0.62500000000000 127.600 > 89 123 Te 0.00000000000000 0.84196893429370 0.37500000000000 127.600 > 91 124 Te 0.00000000000000 0.84196893429370 0.87500000000000 127.600 > 91 125 Te 0.00000000000000 0.88684500554912 0.12500000000000 127.600 > 93 126 Te 0.00000000000000 0.88684500554912 0.62500000000000 127.600 > 93 127 Te 0.00000000000000 0.11315499445088 0.37500000000000 127.600 > 95 128 Te 0.00000000000000 0.11315499445088 0.87500000000000 127.600 > 95 129 Te 0.75274241473088 0.35628908584226 0.31241999424612 127.600 > 97 130 Te 0.75274241473088 0.35628908584226 0.81241999424612 127.600 > 97 131 Te 0.24725758526912 0.64371091415774 0.18758000575388 127.600 > 99 132 Te 0.24725758526912 0.64371091415774 0.68758000575388 127.600 > 99 133 Te 0.75274241473088 0.64371091415774 0.06241999424612 127.600 > 101 134 Te 0.75274241473088 0.64371091415774 0.56241999424612 127.600 > 101 135 Te 0.25261454526236 0.63289770322094 0.44675172727257 127.600 > 103 136 Te 0.25261454526236 0.63289770322094 0.94675172727257 127.600 > 103 137 Te 0.74738545473764 0.63289770322094 0.30324827272743 127.600 > 105 138 Te 0.74738545473764 0.63289770322094 0.80324827272743 127.600 > 105 139 Te 0.74738545473764 0.36710229677906 0.05324827272743 127.600 > 107 140 Te 0.74738545473764 0.36710229677906 0.55324827272743 127.600 > 107 141 Te 0.25261454526236 0.36710229677906 0.19675172727257 127.600 > 109 142 Te 0.25261454526236 0.36710229677906 0.69675172727257 127.600 > 109 143 Te 0.24725758526912 0.35628908584226 0.43758000575388 127.600 > 111 144 Te 0.24725758526912 0.35628908584226 0.93758000575388 127.600 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.0730667 0.0000000 -0.0651570 0.0000000 6.1597830 0.0000000 -0.0651592 0.0000000 6.8581873 -------------------------- Born effective charges -------------------------- 1 Rb 1.3802853 0.0686717 0.0410003 -0.0188189 1.7684406 0.0850078 -0.1265333 0.0127386 1.2692930 2 Rb 1.3013102 0.0122095 0.0043967 -0.0250310 1.7869378 -0.0153457 -0.0045870 -0.0424618 1.3011209 3 Rb 1.3013102 -0.0122095 0.0043967 0.0250310 1.7869378 0.0153457 -0.0045870 0.0424618 1.3011209 4 Rb 1.3013102 0.0122095 0.0043967 -0.0250310 1.7869378 -0.0153457 -0.0045870 -0.0424618 1.3011209 5 Rb 1.2965021 0.0000000 -0.0367040 0.0000000 1.8422155 0.0000000 0.1310547 -0.0000000 1.4191271 6 Rb 1.2965021 0.0000000 -0.0367040 0.0000000 1.8422155 0.0000000 0.1310547 -0.0000000 1.4191271 7 Rb 1.3802853 -0.0686717 0.0410003 0.0188189 1.7684406 -0.0850078 -0.1265333 -0.0127386 1.2692930 8 Rb 1.3013102 -0.0122095 0.0043967 0.0250310 1.7869378 0.0153457 -0.0045870 0.0424618 1.3011209 9 Cd 2.1888673 0.1137504 -0.1955234 0.0566548 0.9766578 -0.0876342 -0.2828619 -0.3963164 2.4447064 10 Cd 2.1622719 0.2358758 -0.0109689 0.1165877 1.2584383 0.2873170 0.0281017 0.4985019 2.2215083 11 Cd 2.1622719 0.2358758 -0.0109689 0.1165877 1.2584383 0.2873170 0.0281017 0.4985019 2.2215083 12 Cd 2.1622719 -0.2358758 -0.0109689 -0.1165877 1.2584383 -0.2873170 0.0281017 -0.4985019 2.2215083 13 Cd 2.1888673 -0.1137504 -0.1955234 -0.0566548 0.9766578 0.0876342 -0.2828619 0.3963164 2.4447064 14 Cd 2.1888673 0.1137504 -0.1955234 0.0566548 0.9766578 -0.0876342 -0.2828619 -0.3963164 2.4447064 15 Cd 2.1888673 -0.1137504 -0.1955234 -0.0566548 0.9766578 0.0876342 -0.2828619 0.3963164 2.4447064 16 Cd 2.4398631 0.4236629 0.1895902 0.0879604 1.0354104 0.0874191 0.2146988 0.0433043 2.0556570 17 Cd 2.4398631 -0.4236629 0.1895902 -0.0879604 1.0354104 -0.0874191 0.2146988 -0.0433043 2.0556570 18 Cd 2.4398631 0.4236629 0.1895902 0.0879604 1.0354104 0.0874191 0.2146988 0.0433043 2.0556570 19 Cd 2.4398631 -0.4236629 0.1895902 -0.0879604 1.0354104 -0.0874191 0.2146988 -0.0433043 2.0556570 20 Cd 2.1622719 -0.2358758 -0.0109689 -0.1165877 1.2584383 -0.2873170 0.0281017 -0.4985019 2.2215083 21 Te -2.5082215 0.0648980 0.2225642 0.0967971 -1.7221070 0.1878752 0.2122469 0.3275814 -2.1025382 22 Te -2.5082215 -0.0648980 0.2225642 -0.0967971 -1.7221070 -0.1878752 0.2122469 -0.3275814 -2.1025382 23 Te -2.5082215 0.0648980 0.2225642 0.0967971 -1.7221070 0.1878752 0.2122469 0.3275814 -2.1025382 24 Te -2.5082215 -0.0648980 0.2225642 -0.0967971 -1.7221070 -0.1878752 0.2122469 -0.3275814 -2.1025382 25 Te -2.8115333 0.0000000 -0.0580621 0.0000000 -1.4495537 0.0000000 0.1775770 -0.0000000 -2.6938986 26 Te -2.8115333 0.0000000 -0.0580621 0.0000000 -1.4495537 0.0000000 0.1775770 -0.0000000 -2.6938986 27 Te -1.7765565 0.0000000 -0.2970975 0.0000000 -1.8395784 0.0000000 -0.3738400 -0.0000000 -2.4861473 28 Te -1.7765565 0.0000000 -0.2970975 0.0000000 -1.8395784 0.0000000 -0.3738400 -0.0000000 -2.4861473 29 Te -2.5977098 -0.1197613 0.2033960 -0.0549838 -1.7740188 -0.1791563 0.2532762 -0.2492991 -2.1510810 30 Te -2.5977098 -0.1197613 0.2033960 -0.0549838 -1.7740188 -0.1791563 0.2532762 -0.2492991 -2.1510810 31 Te -2.5977098 0.1197613 0.2033960 0.0549838 -1.7740188 0.1791563 0.2532762 0.2492991 -2.1510810 32 Te -2.0307301 0.2484609 -0.2380233 0.1943684 -1.7220805 -0.1003623 -0.3250039 -0.0356250 -2.5235603 33 Te -2.0307301 -0.2484609 -0.2380233 -0.1943684 -1.7220805 0.1003623 -0.3250039 0.0356250 -2.5235603 34 Te -2.0307301 0.2484609 -0.2380233 0.1943684 -1.7220805 -0.1003623 -0.3250039 -0.0356250 -2.5235603 35 Te -2.0307301 -0.2484609 -0.2380233 -0.1943684 -1.7220805 0.1003623 -0.3250039 0.0356250 -2.5235603 36 Te -2.5977098 0.1197613 0.2033960 0.0549838 -1.7740188 0.1791563 0.2532762 0.2492991 -2.1510810 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.38, Number of G-points: 297, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/33) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.823 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 0.961 ( 0.000 0.000 0.000) 0.000 0.974 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 0.985 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.466 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.925 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 0.000) 0.000 4.642 ( 0.000 0.000 0.000) 0.000 4.670 ( 0.000 0.000 0.000) 0.000 4.685 ( 0.000 0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 4.796 ( 0.000 0.000 0.000) 0.000 4.847 ( 0.000 0.000 0.000) 0.000 4.847 ( 0.000 0.000 0.000) 0.000 4.979 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/33) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( 6.322 -5.253 9.099) 12.262 0.257 ( 9.640 -8.762 0.094) 13.027 0.404 ( 13.210 -12.507 5.148) 18.906 0.707 ( -0.374 -0.784 -0.870) 1.230 0.800 ( 0.277 -0.104 -5.674) 5.681 0.822 ( -2.230 1.143 -2.870) 3.810 0.835 ( -1.560 0.643 2.563) 3.068 0.867 ( 0.220 1.691 -0.418) 1.756 0.886 ( 2.618 0.537 -3.142) 4.125 0.902 ( -0.513 -1.034 0.772) 1.389 0.928 ( 0.318 -2.283 0.193) 2.314 0.944 ( -1.792 -0.837 0.146) 1.983 0.966 ( -0.742 -1.536 1.543) 2.300 0.981 ( -0.616 -1.520 -0.469) 1.706 0.999 ( 1.903 -2.232 -1.298) 3.207 1.025 ( 2.120 1.453 1.947) 3.224 1.036 ( 1.176 -1.190 2.753) 3.222 1.077 ( -0.443 0.828 0.403) 1.022 1.088 ( 0.242 0.811 0.261) 0.885 1.105 ( 0.692 -0.225 0.634) 0.965 1.116 ( -0.400 0.597 -0.207) 0.747 1.144 ( 0.776 -0.405 1.453) 1.697 1.176 ( -2.277 1.634 -1.053) 2.994 1.187 ( -2.033 -0.811 -5.367) 5.796 1.247 ( -3.576 -0.485 0.533) 3.648 1.296 ( 0.705 3.662 1.717) 4.106 1.313 ( -1.349 1.255 -0.792) 2.006 1.360 ( -0.395 0.491 0.169) 0.652 1.381 ( 2.874 -0.086 1.391) 3.194 1.399 ( -0.641 -0.448 -0.348) 0.856 1.408 ( 1.706 -0.329 -1.750) 2.466 1.429 ( 0.650 -1.386 0.724) 1.694 1.446 ( -0.574 -0.153 -1.369) 1.492 1.477 ( -0.508 1.622 0.202) 1.712 1.495 ( 0.164 1.378 1.317) 1.913 1.533 ( 0.687 -0.921 0.984) 1.513 1.550 ( -0.924 -0.976 -0.883) 1.608 1.606 ( -0.891 -0.115 -0.748) 1.169 1.618 ( -2.088 1.032 -0.715) 2.436 1.646 ( -1.433 0.463 -1.201) 1.927 1.664 ( -0.878 1.010 -0.393) 1.395 1.681 ( 2.495 0.329 1.715) 3.046 1.710 ( -0.998 0.988 0.485) 1.486 1.723 ( -0.111 -0.484 -1.658) 1.731 1.772 ( -0.392 -0.954 0.551) 1.169 1.774 ( -0.242 -0.392 2.284) 2.330 1.779 ( 0.041 0.156 -2.092) 2.098 1.789 ( -1.883 1.688 -0.360) 2.554 1.843 ( 0.618 -0.705 -1.734) 1.971 1.860 ( -1.052 -1.010 -1.445) 2.053 1.862 ( -3.421 -3.065 -1.622) 4.871 1.898 ( -0.578 0.639 -0.470) 0.982 1.939 ( -1.202 -1.277 -1.328) 2.200 1.954 ( -2.695 -0.270 -0.355) 2.731 1.967 ( -1.769 -0.653 -1.273) 2.275 1.997 ( 0.497 -0.493 2.015) 2.134 2.027 ( -1.428 0.620 2.490) 2.937 2.060 ( 0.191 0.516 1.684) 1.772 2.072 ( 1.967 -1.191 -1.433) 2.709 2.116 ( 2.641 -0.324 -0.807) 2.781 2.234 ( -0.306 -2.668 2.088) 3.401 2.379 ( 1.528 -0.017 -1.079) 1.870 2.756 ( 0.028 0.637 1.854) 1.960 2.770 ( 0.083 -0.313 0.730) 0.798 2.790 ( 0.287 -0.129 0.270) 0.415 2.795 ( 0.507 -0.446 0.242) 0.717 2.895 ( 1.706 0.537 -1.862) 2.582 2.922 ( -0.645 -0.050 0.234) 0.688 2.953 ( -1.289 0.210 -2.331) 2.672 2.973 ( -1.564 0.421 -0.572) 1.718 3.044 ( 1.377 0.139 0.401) 1.441 3.064 ( 0.476 -0.185 0.975) 1.101 3.095 ( 4.342 2.790 -3.711) 6.357 3.125 ( -0.475 -0.220 -1.112) 1.229 3.185 ( 0.667 -0.478 0.846) 1.179 3.234 ( -0.220 0.233 -0.417) 0.526 3.313 ( -1.160 3.248 9.132) 9.762 3.363 ( -0.098 -0.029 -0.694) 0.702 3.474 ( -0.077 -0.713 0.059) 0.719 3.490 ( 0.168 -0.553 0.229) 0.622 3.542 ( -0.205 1.199 -0.165) 1.228 3.549 ( -0.671 0.182 0.170) 0.715 3.581 ( 1.050 0.337 0.617) 1.264 3.618 ( -0.966 0.390 1.235) 1.616 3.620 ( -0.183 0.216 0.936) 0.978 3.658 ( 0.073 -0.125 -2.818) 2.821 3.667 ( 1.611 -0.793 -0.414) 1.843 3.717 ( 0.473 -0.444 -2.086) 2.184 3.747 ( 1.537 0.051 1.917) 2.458 3.897 ( -1.926 0.294 -1.940) 2.750 3.982 ( 0.713 0.892 2.566) 2.809 4.014 ( 0.063 0.701 4.366) 4.423 4.037 ( 0.776 1.043 -1.175) 1.753 4.056 ( -0.571 -1.575 0.253) 1.694 4.110 ( 9.586 8.690 -0.737) 12.960 4.274 ( -1.386 1.666 -0.236) 2.180 4.643 ( 0.380 0.190 -0.104) 0.438 4.661 ( -1.133 -0.411 0.179) 1.219 4.705 ( 1.713 -0.192 0.315) 1.753 4.735 ( 1.799 0.316 -0.481) 1.888 4.812 ( -0.486 1.243 2.165) 2.543 4.838 ( -0.808 0.201 -0.239) 0.866 4.897 ( 2.014 1.757 1.224) 2.940 4.976 ( -0.888 0.286 -0.582) 1.100 4.983 ( 0.260 -0.172 -0.311) 0.441 5.008 ( -1.870 0.159 -1.256) 2.258 5.091 ( 0.009 -0.327 0.327) 0.463 5.105 ( -2.602 -4.184 -1.402) 5.123 ======================= Grid point 2 (3/33) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 5.581 -6.806 8.734) 12.400 0.490 ( 8.672 -6.951 0.433) 11.122 0.652 ( -3.479 4.371 -2.483) 6.113 0.678 ( -5.272 4.044 -3.991) 7.751 0.729 ( 7.308 -5.624 2.634) 9.591 0.786 ( -1.874 0.764 -0.877) 2.206 0.813 ( 2.010 -1.602 -4.016) 4.768 0.838 ( -0.293 0.259 0.250) 0.464 0.884 ( -1.906 0.685 2.158) 2.959 0.928 ( -1.807 -1.638 0.046) 2.439 0.951 ( 3.286 -1.123 -1.220) 3.680 0.970 ( 0.318 -1.906 0.252) 1.949 0.991 ( 1.720 -1.132 0.444) 2.106 1.002 ( -0.263 0.467 0.208) 0.575 1.022 ( -0.394 -0.548 1.139) 1.324 1.052 ( -1.459 0.547 -1.933) 2.482 1.059 ( -0.415 0.516 1.284) 1.444 1.074 ( 0.075 -0.103 -1.159) 1.166 1.089 ( 0.178 0.422 2.540) 2.581 1.100 ( 0.284 0.363 -0.475) 0.662 1.109 ( 0.610 -0.297 -0.863) 1.098 1.132 ( 1.347 0.387 0.008) 1.402 1.159 ( 0.059 -0.467 -0.883) 1.001 1.168 ( 0.245 0.716 2.670) 2.775 1.211 ( -2.730 -0.244 -2.233) 3.535 1.268 ( 0.463 1.267 0.803) 1.570 1.284 ( -0.534 0.993 -0.259) 1.157 1.320 ( -2.440 0.031 -1.474) 2.851 1.393 ( -0.447 0.520 -1.004) 1.215 1.410 ( 1.408 0.492 0.220) 1.508 1.421 ( -0.062 -0.364 -0.380) 0.529 1.440 ( 1.052 0.650 0.611) 1.379 1.463 ( 0.197 0.230 0.253) 0.395 1.467 ( 2.213 1.519 2.073) 3.391 1.491 ( 0.949 -1.351 2.031) 2.617 1.535 ( -0.597 0.891 -1.944) 2.220 1.538 ( -4.661 2.042 -0.579) 5.122 1.570 ( -0.410 0.927 -0.501) 1.131 1.574 ( -1.336 -1.486 -2.397) 3.120 1.618 ( -0.135 0.677 1.124) 1.319 1.642 ( -1.499 -2.101 -0.008) 2.581 1.686 ( 1.642 0.720 -1.175) 2.144 1.703 ( 0.669 -0.078 0.194) 0.701 1.728 ( -0.341 0.717 0.428) 0.902 1.745 ( -0.476 -0.460 -0.985) 1.187 1.762 ( -1.239 1.274 0.883) 1.984 1.790 ( 1.739 0.143 0.200) 1.757 1.819 ( 0.058 -0.454 1.878) 1.933 1.827 ( -0.757 -0.539 -1.901) 2.116 1.840 ( -1.595 -1.449 0.752) 2.283 1.864 ( 0.679 0.207 -1.617) 1.766 1.884 ( -0.325 0.134 -0.153) 0.384 1.915 ( 0.279 0.046 -2.275) 2.292 1.940 ( -2.203 -0.664 0.106) 2.303 1.958 ( 1.213 0.014 0.347) 1.262 1.989 ( -3.032 -0.178 0.414) 3.066 2.048 ( 1.250 0.106 4.688) 4.853 2.074 ( 1.481 0.470 -1.407) 2.097 2.087 ( -0.450 -0.965 -1.135) 1.556 2.134 ( 1.188 0.733 -0.548) 1.500 2.268 ( 0.117 -0.734 1.010) 1.254 2.395 ( 0.531 -0.243 0.336) 0.674 2.761 ( 0.258 0.200 0.445) 0.552 2.779 ( 0.061 -0.190 0.228) 0.303 2.802 ( 0.486 -0.302 0.826) 1.005 2.808 ( 0.501 -0.072 -0.124) 0.521 2.900 ( 0.774 0.458 -0.442) 1.002 2.911 ( -1.026 -0.018 0.128) 1.034 2.918 ( -0.538 0.175 -1.538) 1.639 2.946 ( -1.220 0.087 0.160) 1.234 3.061 ( 0.481 -0.103 0.518) 0.714 3.073 ( 0.011 0.317 0.671) 0.742 3.092 ( 1.099 0.387 -1.625) 2.000 3.120 ( 0.161 -0.086 -0.539) 0.569 3.206 ( 0.443 -0.559 0.810) 1.079 3.223 ( -0.235 0.382 -0.625) 0.769 3.316 ( -0.296 1.012 2.644) 2.846 3.357 ( -0.091 -0.023 -0.588) 0.595 3.488 ( 0.149 -0.902 0.229) 0.943 3.501 ( 0.029 -0.485 -0.109) 0.498 3.526 ( 0.270 1.221 0.062) 1.252 3.540 ( -0.641 -0.336 0.031) 0.724 3.587 ( 0.228 0.390 -0.252) 0.517 3.614 ( -0.161 0.060 0.729) 0.749 3.625 ( -0.017 0.048 0.982) 0.983 3.641 ( 0.137 0.077 -1.859) 1.866 3.690 ( 0.463 -0.433 0.285) 0.695 3.709 ( -0.176 0.010 -1.163) 1.177 3.794 ( 2.693 -0.328 1.966) 3.350 3.849 ( -2.495 0.297 -1.931) 3.169 3.997 ( 0.984 0.509 0.730) 1.327 4.020 ( -0.962 -0.374 -1.092) 1.502 4.029 ( -0.044 0.455 1.826) 1.882 4.070 ( -0.141 -0.552 0.565) 0.802 4.149 ( 4.812 0.547 0.151) 4.845 4.217 ( -2.706 2.039 -0.594) 3.440 4.644 ( 0.145 0.138 -0.135) 0.241 4.657 ( -0.366 -0.211 0.144) 0.446 4.733 ( 1.542 0.019 0.195) 1.555 4.753 ( 0.397 -0.419 0.026) 0.578 4.802 ( 0.589 1.748 0.777) 2.002 4.826 ( -1.741 -1.352 0.226) 2.216 4.911 ( 1.199 0.787 0.804) 1.644 4.937 ( -1.316 0.688 -1.837) 2.362 4.985 ( -0.273 -0.327 -0.186) 0.465 4.993 ( -0.182 -0.101 0.062) 0.217 5.097 ( -0.034 -0.199 0.338) 0.394 5.110 ( -0.337 -0.873 -0.750) 1.199 ======================= Grid point 6 (4/33) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( 8.317 0.000 4.388) 9.403 0.375 ( 9.174 0.000 8.615) 12.585 0.622 ( 11.797 0.000 4.141) 12.502 0.726 ( 6.039 0.000 2.431) 6.510 0.756 ( -4.846 -0.000 -5.999) 7.711 0.770 ( 3.136 0.000 -8.390) 8.957 0.804 ( -8.238 -0.000 -2.754) 8.686 0.839 ( 0.841 0.000 1.188) 1.455 0.884 ( 0.444 0.000 -0.033) 0.446 0.897 ( -2.697 -0.000 0.919) 2.849 0.940 ( -0.013 -0.000 6.361) 6.361 0.943 ( 1.961 0.000 0.766) 2.106 0.952 ( -0.574 -0.000 -5.135) 5.167 0.981 ( 0.736 0.000 0.431) 0.853 0.982 ( 2.478 0.000 -3.885) 4.608 1.061 ( -0.992 -0.000 3.142) 3.295 1.073 ( 0.767 0.000 -1.079) 1.323 1.090 ( 4.350 0.000 2.127) 4.842 1.101 ( 0.606 0.000 -0.355) 0.702 1.102 ( 0.652 0.000 1.272) 1.429 1.132 ( 0.051 0.000 1.447) 1.448 1.141 ( -0.176 -0.000 -2.946) 2.951 1.147 ( -0.713 -0.000 1.390) 1.562 1.181 ( 1.980 0.000 0.867) 2.162 1.208 ( -1.479 -0.000 -0.252) 1.501 1.293 ( -2.277 -0.000 -0.448) 2.321 1.303 ( -3.384 -0.000 -2.362) 4.127 1.362 ( -0.253 -0.000 1.032) 1.063 1.380 ( -1.077 -0.000 -0.920) 1.416 1.394 ( -2.101 -0.000 1.898) 2.831 1.413 ( 1.013 0.000 0.108) 1.019 1.424 ( 1.136 0.000 0.764) 1.369 1.474 ( 2.341 0.000 -0.670) 2.435 1.509 ( -0.613 -0.000 -1.000) 1.173 1.514 ( 2.342 0.000 1.573) 2.821 1.535 ( 0.545 0.000 0.144) 0.564 1.547 ( 1.869 0.000 2.450) 3.081 1.568 ( -4.663 -0.000 -1.783) 4.993 1.588 ( 0.811 0.000 -0.543) 0.976 1.592 ( -3.852 -0.000 -0.210) 3.858 1.672 ( -6.577 -0.000 0.387) 6.588 1.691 ( 0.108 0.000 -1.426) 1.430 1.707 ( 2.744 0.000 -2.120) 3.468 1.711 ( -1.353 -0.000 -2.013) 2.426 1.752 ( 1.501 0.000 1.040) 1.826 1.776 ( 2.606 0.000 -2.176) 3.395 1.785 ( -0.638 -0.000 1.659) 1.777 1.807 ( 1.018 0.000 2.325) 2.538 1.808 ( 0.290 0.000 -1.119) 1.156 1.839 ( 0.960 0.000 -0.099) 0.965 1.853 ( -1.542 -0.000 -1.314) 2.026 1.889 ( -1.007 -0.000 -0.030) 1.007 1.907 ( 0.368 0.000 -1.683) 1.723 1.918 ( -0.220 -0.000 -2.469) 2.478 1.944 ( -0.190 -0.000 -1.043) 1.060 1.996 ( -3.190 -0.000 0.453) 3.222 2.040 ( 0.960 0.000 4.609) 4.708 2.080 ( 0.753 0.000 -1.079) 1.315 2.083 ( 0.009 0.000 0.487) 0.488 2.155 ( 1.644 0.000 1.681) 2.351 2.259 ( 1.630 0.000 3.252) 3.637 2.388 ( 0.296 0.000 0.235) 0.378 2.766 ( 0.267 0.000 -0.910) 0.949 2.772 ( -0.302 -0.000 1.791) 1.816 2.797 ( 0.599 0.000 0.163) 0.621 2.806 ( 0.922 0.000 0.182) 0.940 2.909 ( -1.314 -0.000 0.007) 1.314 2.910 ( 1.296 0.000 -0.938) 1.599 2.920 ( -1.328 -0.000 -1.195) 1.786 2.944 ( -1.762 -0.000 -0.418) 1.810 3.062 ( 0.710 0.000 -0.258) 0.755 3.073 ( -0.422 -0.000 1.573) 1.629 3.096 ( -1.282 -0.000 -0.913) 1.573 3.120 ( 2.235 0.000 -4.315) 4.859 3.197 ( 0.674 0.000 0.883) 1.110 3.229 ( -0.055 -0.000 -0.978) 0.980 3.343 ( -0.815 -0.000 -2.847) 2.961 3.349 ( -1.884 -0.000 4.955) 5.302 3.471 ( 0.378 0.000 0.152) 0.407 3.494 ( 0.478 0.000 0.366) 0.602 3.535 ( -0.927 -0.000 0.214) 0.951 3.554 ( 0.086 0.000 -0.214) 0.231 3.596 ( 1.077 0.000 -0.512) 1.193 3.614 ( -0.877 -0.000 0.827) 1.206 3.632 ( -0.512 -0.000 2.064) 2.127 3.641 ( 0.318 0.000 -2.516) 2.536 3.680 ( 1.158 0.000 -0.239) 1.182 3.703 ( -0.093 -0.000 -1.463) 1.466 3.788 ( 2.197 0.000 2.335) 3.206 3.853 ( -2.759 -0.000 -1.813) 3.301 4.000 ( 0.618 0.000 0.893) 1.086 4.011 ( -1.886 -0.000 -1.602) 2.474 4.020 ( -1.116 -0.000 -1.545) 1.906 4.054 ( -0.250 -0.000 5.318) 5.324 4.220 ( 0.546 0.000 -2.588) 2.645 4.253 ( -2.898 -0.000 -0.205) 2.905 4.648 ( -0.525 -0.000 0.193) 0.560 4.655 ( 0.661 0.000 -0.330) 0.739 4.730 ( 1.638 0.000 0.680) 1.773 4.760 ( 0.792 0.000 -0.692) 1.052 4.797 ( -3.105 -0.000 -0.944) 3.245 4.831 ( 0.966 0.000 1.691) 1.947 4.942 ( -1.516 -0.000 1.455) 2.101 4.943 ( -1.410 -0.000 -1.602) 2.135 4.988 ( -0.209 -0.000 0.341) 0.400 4.996 ( 1.175 0.000 -0.812) 1.428 5.066 ( 2.243 0.000 -0.812) 2.385 5.101 ( 0.901 0.000 0.355) 0.968 ======================= Grid point 7 (5/33) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 7.460 -6.480 3.880) 10.616 0.568 ( 6.761 -2.721 6.537) 9.790 0.598 ( -5.442 3.610 -10.339) 12.229 0.626 ( -8.666 3.643 -0.367) 9.407 0.714 ( 0.130 -2.921 1.424) 3.252 0.796 ( 5.839 -1.451 -6.136) 8.593 0.859 ( 0.125 0.848 0.718) 1.118 0.863 ( 0.134 1.190 -2.168) 2.476 0.886 ( 0.745 -1.107 2.206) 2.578 0.900 ( 1.452 -1.133 0.011) 1.841 0.923 ( 0.191 -2.781 4.739) 5.498 0.963 ( -0.716 -0.450 1.135) 1.415 0.992 ( 2.121 -1.175 -2.502) 3.484 1.001 ( -0.279 -0.743 0.163) 0.810 1.013 ( 0.391 -0.103 2.326) 2.361 1.044 ( -0.122 0.991 0.857) 1.316 1.049 ( -0.893 0.663 -1.557) 1.913 1.085 ( -0.356 1.324 -0.847) 1.611 1.109 ( 0.453 1.254 -1.155) 1.764 1.135 ( 0.689 1.065 1.880) 2.268 1.145 ( 1.093 1.163 1.489) 2.183 1.164 ( 1.708 -0.079 0.952) 1.957 1.174 ( 1.949 1.828 1.413) 3.022 1.191 ( 2.144 1.036 -1.559) 2.846 1.217 ( 0.712 0.147 3.544) 3.618 1.250 ( -0.922 -0.071 -2.262) 2.444 1.273 ( 0.296 -0.001 0.720) 0.778 1.334 ( -0.228 1.113 0.427) 1.214 1.368 ( 0.233 -1.597 -0.272) 1.637 1.387 ( -2.318 -1.151 1.167) 2.839 1.406 ( -2.299 1.146 -0.878) 2.715 1.434 ( -1.426 -0.858 -1.952) 2.565 1.446 ( -5.621 0.556 -3.175) 6.480 1.483 ( -0.153 1.237 -1.184) 1.719 1.509 ( 0.819 -0.675 1.747) 2.044 1.526 ( 0.312 0.273 -0.633) 0.757 1.538 ( 1.239 0.927 -0.029) 1.547 1.567 ( 1.289 0.685 -0.261) 1.483 1.587 ( 1.410 0.750 0.801) 1.787 1.614 ( 0.653 -0.612 0.877) 1.254 1.660 ( 2.930 -0.518 3.794) 4.821 1.676 ( -2.105 -0.057 -0.569) 2.181 1.691 ( -1.280 -0.943 0.269) 1.612 1.732 ( 2.564 0.573 -1.932) 3.262 1.755 ( -0.082 0.598 -1.507) 1.623 1.773 ( -1.078 1.889 1.566) 2.681 1.783 ( 0.056 -0.326 -1.190) 1.235 1.813 ( 1.300 -0.026 -2.680) 2.978 1.824 ( 0.009 -1.765 -0.319) 1.794 1.843 ( 0.844 -0.173 2.178) 2.342 1.865 ( 0.472 -0.497 0.181) 0.709 1.888 ( 1.281 0.425 1.189) 1.798 1.895 ( -1.044 -0.520 -1.173) 1.654 1.917 ( 0.524 -1.492 -2.257) 2.756 1.945 ( 0.395 -0.476 -0.132) 0.632 1.984 ( 0.510 -1.233 1.146) 1.759 2.057 ( -0.342 0.990 -2.635) 2.835 2.066 ( -2.829 -0.137 -0.333) 2.852 2.083 ( 0.220 -0.360 2.441) 2.478 2.165 ( -0.486 1.423 1.930) 2.446 2.293 ( 0.928 0.868 2.310) 2.636 2.392 ( -0.568 -0.367 0.397) 0.784 2.758 ( -0.330 -0.002 -1.282) 1.324 2.777 ( -0.575 -0.267 0.750) 0.982 2.807 ( 0.246 -0.037 -0.020) 0.250 2.809 ( -0.146 0.083 -0.875) 0.891 2.889 ( -1.633 -0.254 0.194) 1.664 2.906 ( -0.122 -0.437 0.577) 0.734 2.920 ( 1.177 0.484 -0.649) 1.429 2.938 ( 0.717 -0.494 -0.172) 0.887 3.061 ( -0.730 -0.180 -0.161) 0.769 3.068 ( -1.853 -0.789 0.189) 2.023 3.072 ( -0.648 0.282 -1.466) 1.628 3.123 ( 1.219 -0.042 -1.781) 2.159 3.214 ( 0.673 -0.189 0.645) 0.951 3.219 ( -0.132 0.255 -1.141) 1.177 3.302 ( -1.290 -0.106 -3.501) 3.733 3.357 ( -0.646 0.029 2.429) 2.514 3.488 ( 0.975 -0.497 0.614) 1.255 3.503 ( 0.416 0.115 0.210) 0.480 3.529 ( -0.243 0.061 0.288) 0.381 3.550 ( 0.608 0.663 -0.148) 0.912 3.593 ( -0.611 0.804 -0.106) 1.016 3.613 ( 0.239 -0.350 -0.362) 0.557 3.629 ( 0.095 0.377 -0.743) 0.839 3.639 ( -0.127 -0.054 1.351) 1.358 3.691 ( 0.023 -0.151 -0.311) 0.346 3.698 ( -0.041 -0.630 0.135) 0.646 3.799 ( -3.143 0.023 -1.616) 3.534 3.837 ( 1.926 -0.432 2.352) 3.071 3.975 ( -2.602 -0.698 -0.966) 2.862 4.001 ( -0.424 -0.698 -2.167) 2.316 4.016 ( 0.365 -0.482 0.617) 0.863 4.081 ( -0.642 0.105 3.829) 3.884 4.192 ( -2.738 1.639 -0.634) 3.253 4.205 ( 0.407 0.813 -1.215) 1.517 4.645 ( -0.090 0.130 0.262) 0.306 4.660 ( 0.630 -0.031 -0.512) 0.813 4.741 ( -1.729 0.500 -0.178) 1.809 4.757 ( -0.063 -0.951 -0.494) 1.073 4.760 ( -0.735 -0.107 -0.079) 0.747 4.865 ( 2.567 1.059 0.097) 2.778 4.900 ( -2.158 -0.169 -0.947) 2.363 4.929 ( -0.997 0.222 1.432) 1.759 4.996 ( 1.386 0.611 -0.175) 1.524 5.006 ( 0.854 0.375 0.106) 0.939 5.092 ( 1.225 -0.425 -0.955) 1.610 5.122 ( 1.581 0.118 0.756) 1.756 ======================= Grid point 8 (6/33) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( -5.432 6.729 -8.635) 12.221 0.409 ( -11.109 5.357 -1.064) 12.379 0.667 ( 6.057 -4.593 2.420) 7.977 0.717 ( 4.171 -3.823 2.126) 6.044 0.796 ( -2.004 -0.188 0.617) 2.105 0.804 ( 1.980 -1.705 3.114) 4.065 0.841 ( 0.852 10.523 2.014) 10.748 0.858 ( 3.968 0.903 -1.374) 4.295 0.885 ( 0.906 -0.772 -1.679) 2.058 0.932 ( -2.920 0.466 0.696) 3.038 0.952 ( -2.958 -0.756 -1.758) 3.523 0.974 ( 1.531 0.616 -2.035) 2.621 0.975 ( 0.581 -1.521 -1.194) 2.019 0.992 ( -4.055 1.681 1.872) 4.772 0.997 ( 0.555 -1.187 2.451) 2.779 1.031 ( -0.420 -1.827 2.085) 2.804 1.055 ( 1.127 -1.666 -0.624) 2.106 1.069 ( -1.128 0.016 -3.407) 3.589 1.078 ( -0.030 1.110 -1.779) 2.097 1.105 ( -2.581 1.293 0.913) 3.027 1.123 ( -0.798 4.705 -0.324) 4.783 1.140 ( 0.109 2.254 0.718) 2.368 1.164 ( 0.381 0.480 -0.214) 0.649 1.214 ( -1.663 -1.015 -1.595) 2.518 1.249 ( 3.792 2.304 3.725) 5.794 1.272 ( 2.858 0.180 0.783) 2.969 1.296 ( 0.945 -0.180 1.863) 2.097 1.330 ( -3.092 -1.343 -1.382) 3.643 1.365 ( 0.947 -0.777 0.678) 1.400 1.376 ( -1.574 -1.298 -2.296) 3.072 1.396 ( -0.308 -1.005 0.970) 1.430 1.427 ( 1.180 -0.396 0.916) 1.546 1.443 ( 1.288 -1.861 -0.646) 2.354 1.459 ( 0.689 0.257 0.872) 1.141 1.509 ( -0.314 2.463 -1.472) 2.886 1.527 ( -0.523 -0.934 -0.516) 1.188 1.563 ( 0.401 -1.195 0.097) 1.265 1.582 ( 3.153 -0.496 1.141) 3.389 1.601 ( -0.837 -1.314 -1.120) 1.918 1.616 ( -1.154 1.085 0.738) 1.748 1.655 ( 0.707 0.393 0.418) 0.910 1.690 ( -1.093 -0.309 0.521) 1.249 1.709 ( 1.532 1.314 1.332) 2.418 1.728 ( 1.538 0.478 -0.573) 1.710 1.756 ( -0.044 -0.579 0.567) 0.811 1.762 ( 0.830 -0.346 -1.114) 1.432 1.780 ( 0.250 0.471 0.561) 0.774 1.820 ( 0.741 1.019 -1.039) 1.633 1.832 ( -0.328 -0.172 0.542) 0.657 1.852 ( 0.000 -1.159 0.595) 1.302 1.876 ( 0.608 -0.694 -0.175) 0.939 1.910 ( -0.071 -0.577 0.609) 0.842 1.922 ( 0.157 -1.305 0.803) 1.540 1.940 ( 0.957 -0.494 1.300) 1.689 1.955 ( 1.312 -1.158 -3.576) 3.981 2.016 ( 0.181 0.336 -1.288) 1.343 2.027 ( -1.665 -0.994 -0.861) 2.122 2.043 ( 3.256 -1.148 0.314) 3.467 2.088 ( -1.222 -0.133 0.908) 1.528 2.142 ( -1.779 1.922 2.562) 3.663 2.299 ( 1.327 1.880 1.241) 2.614 2.382 ( -0.981 0.187 -0.235) 1.026 2.741 ( -0.654 -0.396 -1.959) 2.103 2.772 ( -0.671 -0.093 -0.374) 0.774 2.796 ( -0.229 0.149 -0.094) 0.289 2.805 ( -0.199 0.322 -0.199) 0.427 2.876 ( -1.583 -0.739 0.705) 1.884 2.925 ( 0.187 -0.044 0.821) 0.843 2.940 ( 1.971 -0.856 0.466) 2.199 2.957 ( 0.697 -0.391 0.275) 0.845 3.031 ( -4.060 -1.497 -1.792) 4.684 3.045 ( -1.303 0.245 -0.984) 1.651 3.062 ( -0.043 -0.279 -0.814) 0.861 3.130 ( 0.654 0.041 -0.151) 0.672 3.202 ( -0.431 0.622 -0.965) 1.226 3.229 ( 0.550 -0.109 0.570) 0.800 3.268 ( -0.984 -0.543 -3.174) 3.367 3.364 ( -0.066 0.091 1.098) 1.104 3.499 ( 0.197 0.859 -0.047) 0.883 3.514 ( 0.743 0.262 0.481) 0.923 3.523 ( 0.652 0.518 0.119) 0.841 3.553 ( 0.373 0.302 -0.020) 0.480 3.574 ( -1.121 -0.207 -0.298) 1.179 3.616 ( 0.822 0.179 -0.800) 1.161 3.621 ( -0.070 0.412 -0.263) 0.493 3.654 ( 0.076 -0.276 2.187) 2.206 3.684 ( -0.833 0.132 -0.029) 0.844 3.712 ( -0.037 -0.804 0.803) 1.137 3.747 ( -2.336 0.019 -1.750) 2.918 3.882 ( 1.189 -0.834 1.844) 2.348 3.935 ( -3.477 -0.551 -1.575) 3.857 3.994 ( -0.217 -0.784 -1.387) 1.608 4.035 ( 0.551 -0.736 0.675) 1.141 4.072 ( -1.593 1.951 0.779) 2.636 4.126 ( -1.319 2.234 -0.483) 2.639 4.219 ( 0.717 -1.664 0.040) 1.813 4.645 ( 0.056 0.185 0.319) 0.373 4.668 ( 0.866 -0.140 -0.587) 1.056 4.714 ( -1.422 0.306 0.493) 1.536 4.731 ( -1.486 -0.156 -0.932) 1.761 4.785 ( 0.943 -0.795 -0.065) 1.235 4.843 ( -0.993 0.823 -1.076) 1.680 4.899 ( 0.334 0.690 -0.341) 0.838 4.942 ( 0.204 -1.545 1.487) 2.154 5.004 ( 0.861 0.827 -0.061) 1.196 5.009 ( 0.567 0.463 0.387) 0.828 5.098 ( 0.364 0.283 -0.505) 0.684 5.148 ( 1.895 0.508 0.959) 2.184 ======================= Grid point 9 (7/33) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.191 ( 0.000 7.744 0.000) 7.744 0.207 ( 0.000 8.131 0.000) 8.131 0.604 ( 0.000 21.550 0.000) 21.550 0.729 ( 0.000 0.210 0.000) 0.210 0.796 ( -0.000 -2.865 -0.000) 2.865 0.840 ( 0.000 2.339 0.000) 2.339 0.851 ( -0.000 -2.444 -0.000) 2.444 0.881 ( 0.000 1.272 0.000) 1.272 0.882 ( 0.000 2.555 0.000) 2.555 0.882 ( -0.000 -2.680 -0.000) 2.680 0.937 ( -0.000 -2.490 -0.000) 2.490 0.947 ( -0.000 -0.355 -0.000) 0.355 0.978 ( 0.000 0.418 0.000) 0.418 0.991 ( 0.000 3.249 0.000) 3.249 1.004 ( -0.000 -0.111 -0.000) 0.111 1.032 ( 0.000 3.341 0.000) 3.341 1.033 ( 0.000 1.444 0.000) 1.444 1.064 ( -0.000 -3.080 -0.000) 3.080 1.069 ( -0.000 -0.487 -0.000) 0.487 1.105 ( -0.000 -1.461 -0.000) 1.461 1.108 ( 0.000 2.037 0.000) 2.037 1.147 ( -0.000 -5.847 -0.000) 5.847 1.151 ( 0.000 1.755 0.000) 1.755 1.208 ( -0.000 -1.741 -0.000) 1.741 1.276 ( 0.000 2.882 0.000) 2.882 1.304 ( -0.000 -0.124 -0.000) 0.124 1.311 ( -0.000 -0.460 -0.000) 0.460 1.320 ( -0.000 -2.288 -0.000) 2.288 1.337 ( -0.000 -1.145 -0.000) 1.145 1.390 ( -0.000 -0.233 -0.000) 0.233 1.423 ( 0.000 0.779 0.000) 0.779 1.431 ( -0.000 -1.012 -0.000) 1.012 1.450 ( -0.000 -1.382 -0.000) 1.382 1.477 ( 0.000 0.468 0.000) 0.468 1.510 ( 0.000 1.705 0.000) 1.705 1.513 ( -0.000 -0.178 -0.000) 0.178 1.579 ( -0.000 -0.488 -0.000) 0.488 1.599 ( -0.000 -2.087 -0.000) 2.087 1.608 ( 0.000 0.249 0.000) 0.249 1.623 ( -0.000 -1.499 -0.000) 1.499 1.642 ( -0.000 -0.121 -0.000) 0.121 1.696 ( -0.000 -0.567 -0.000) 0.567 1.716 ( 0.000 0.808 0.000) 0.808 1.737 ( -0.000 -0.383 -0.000) 0.383 1.760 ( -0.000 -0.013 -0.000) 0.013 1.769 ( -0.000 -0.052 -0.000) 0.052 1.793 ( 0.000 0.279 0.000) 0.279 1.821 ( 0.000 0.745 0.000) 0.745 1.833 ( 0.000 0.213 0.000) 0.213 1.873 ( -0.000 -1.208 -0.000) 1.208 1.897 ( -0.000 -2.190 -0.000) 2.190 1.903 ( -0.000 -1.118 -0.000) 1.118 1.918 ( -0.000 -0.461 -0.000) 0.461 1.968 ( -0.000 -1.549 -0.000) 1.549 1.988 ( -0.000 -0.398 -0.000) 0.398 1.990 ( -0.000 -0.696 -0.000) 0.696 2.041 ( 0.000 0.129 0.000) 0.129 2.077 ( 0.000 0.608 0.000) 0.608 2.106 ( 0.000 1.989 0.000) 1.989 2.115 ( -0.000 -1.491 -0.000) 1.491 2.314 ( -0.000 -0.110 -0.000) 0.110 2.366 ( 0.000 0.525 0.000) 0.525 2.727 ( -0.000 -0.179 -0.000) 0.179 2.766 ( -0.000 -0.077 -0.000) 0.077 2.794 ( 0.000 0.635 0.000) 0.635 2.795 ( 0.000 0.193 0.000) 0.193 2.872 ( -0.000 -0.464 -0.000) 0.464 2.926 ( 0.000 0.154 0.000) 0.154 2.951 ( 0.000 0.370 0.000) 0.370 2.978 ( -0.000 -1.302 -0.000) 1.302 2.995 ( -0.000 -0.242 -0.000) 0.242 3.027 ( -0.000 -0.117 -0.000) 0.117 3.058 ( 0.000 0.178 0.000) 0.178 3.136 ( -0.000 -0.004 -0.000) 0.004 3.183 ( 0.000 0.780 0.000) 0.780 3.242 ( 0.000 0.153 0.000) 0.153 3.243 ( -0.000 -0.168 -0.000) 0.168 3.366 ( 0.000 0.049 0.000) 0.049 3.487 ( 0.000 1.040 0.000) 1.040 3.503 ( 0.000 1.241 0.000) 1.241 3.546 ( 0.000 0.069 0.000) 0.069 3.550 ( -0.000 -0.715 -0.000) 0.715 3.559 ( 0.000 0.426 0.000) 0.426 3.614 ( 0.000 0.186 0.000) 0.186 3.623 ( -0.000 -0.339 -0.000) 0.339 3.663 ( 0.000 0.707 0.000) 0.707 3.674 ( -0.000 -0.010 -0.000) 0.010 3.722 ( -0.000 -0.169 -0.000) 0.169 3.723 ( -0.000 -0.280 -0.000) 0.280 3.884 ( 0.000 1.092 0.000) 1.092 3.913 ( -0.000 -0.992 -0.000) 0.992 3.995 ( -0.000 -0.360 -0.000) 0.360 4.016 ( 0.000 2.973 0.000) 2.973 4.057 ( -0.000 -0.905 -0.000) 0.905 4.091 ( 0.000 2.250 0.000) 2.250 4.255 ( -0.000 -2.558 -0.000) 2.558 4.644 ( 0.000 0.205 0.000) 0.205 4.678 ( -0.000 -0.473 -0.000) 0.473 4.693 ( 0.000 1.362 0.000) 1.362 4.721 ( -0.000 -0.410 -0.000) 0.410 4.797 ( -0.000 -0.135 -0.000) 0.135 4.829 ( -0.000 -0.575 -0.000) 0.575 4.886 ( 0.000 0.886 0.000) 0.886 4.971 ( -0.000 -1.361 -0.000) 1.361 4.995 ( 0.000 1.101 0.000) 1.101 5.019 ( -0.000 -0.604 -0.000) 0.604 5.093 ( 0.000 0.387 0.000) 0.387 5.166 ( 0.000 0.206 0.000) 0.206 ======================= Grid point 12 (8/33) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -4.251 -0.000 -7.260) 8.413 0.487 ( -5.774 -0.000 -0.874) 5.840 0.595 ( 6.182 0.000 3.148) 6.937 0.651 ( 3.329 0.000 1.267) 3.562 0.751 ( 4.311 0.000 4.959) 6.571 0.790 ( -3.539 -0.000 -2.447) 4.303 0.846 ( -2.843 -0.000 -0.220) 2.851 0.848 ( 6.966 0.000 -5.126) 8.649 0.902 ( -2.756 -0.000 1.858) 3.324 0.915 ( 1.047 0.000 2.035) 2.289 0.948 ( 2.416 0.000 1.909) 3.079 0.958 ( -0.122 -0.000 0.218) 0.250 0.971 ( 0.418 0.000 -3.742) 3.765 0.996 ( -0.409 -0.000 1.007) 1.087 1.016 ( -1.445 -0.000 1.672) 2.210 1.030 ( -0.261 -0.000 -2.535) 2.549 1.055 ( -4.175 -0.000 1.739) 4.522 1.109 ( 3.384 0.000 0.933) 3.511 1.110 ( -0.356 -0.000 -0.714) 0.797 1.145 ( -1.281 -0.000 0.703) 1.461 1.154 ( -2.748 -0.000 -0.823) 2.869 1.160 ( -0.690 -0.000 1.352) 1.518 1.207 ( -0.340 -0.000 0.189) 0.389 1.245 ( 1.372 0.000 -0.724) 1.551 1.251 ( 1.907 0.000 1.451) 2.396 1.279 ( -0.507 -0.000 0.090) 0.515 1.334 ( 2.180 0.000 1.942) 2.919 1.337 ( 2.219 0.000 1.206) 2.526 1.342 ( 0.011 0.000 -1.478) 1.478 1.356 ( 0.864 0.000 0.888) 1.239 1.368 ( -2.439 -0.000 -0.643) 2.522 1.387 ( 1.909 0.000 1.568) 2.470 1.422 ( 0.536 0.000 0.358) 0.645 1.480 ( -0.564 -0.000 -1.940) 2.020 1.498 ( -1.327 -0.000 -0.589) 1.452 1.542 ( -0.151 -0.000 -2.160) 2.165 1.547 ( 1.957 0.000 0.208) 1.968 1.589 ( 0.310 0.000 -0.035) 0.312 1.592 ( 0.470 0.000 -3.110) 3.145 1.647 ( 2.189 0.000 2.739) 3.506 1.655 ( -1.497 -0.000 -0.392) 1.547 1.672 ( -0.960 -0.000 2.263) 2.458 1.730 ( 2.726 0.000 2.985) 4.042 1.738 ( -0.128 -0.000 -1.235) 1.242 1.757 ( 1.605 0.000 -1.942) 2.520 1.771 ( -2.523 -0.000 0.909) 2.682 1.787 ( 1.046 0.000 0.051) 1.048 1.803 ( 0.210 0.000 1.335) 1.351 1.836 ( 1.239 0.000 -1.222) 1.740 1.843 ( 0.026 0.000 -2.602) 2.602 1.870 ( -0.209 -0.000 -0.837) 0.862 1.874 ( 1.247 0.000 1.563) 2.000 1.887 ( -1.028 -0.000 -0.283) 1.066 1.943 ( -0.112 -0.000 -0.505) 0.518 1.944 ( 3.306 0.000 1.793) 3.761 2.001 ( -3.691 -0.000 -1.404) 3.949 2.003 ( 1.474 0.000 1.271) 1.946 2.034 ( -1.236 -0.000 -2.843) 3.100 2.088 ( -0.347 -0.000 -0.552) 0.651 2.171 ( -1.979 -0.000 2.729) 3.371 2.330 ( 0.898 0.000 2.159) 2.338 2.383 ( -0.611 -0.000 0.442) 0.754 2.736 ( -0.707 -0.000 -2.437) 2.538 2.769 ( -0.695 -0.000 0.351) 0.778 2.797 ( -0.540 -0.000 -0.519) 0.749 2.810 ( 0.146 0.000 -0.047) 0.154 2.865 ( -1.502 -0.000 0.416) 1.558 2.911 ( 0.233 0.000 1.769) 1.784 2.936 ( 1.298 0.000 -2.271) 2.616 2.952 ( 1.278 0.000 1.066) 1.664 3.013 ( -2.754 -0.000 -1.822) 3.302 3.051 ( -1.377 -0.000 -1.162) 1.802 3.057 ( 0.145 0.000 -0.758) 0.772 3.128 ( 0.547 0.000 -0.421) 0.690 3.211 ( -0.187 -0.000 -0.953) 0.971 3.227 ( 0.685 0.000 0.662) 0.952 3.263 ( -1.072 -0.000 -1.967) 2.241 3.366 ( -0.084 -0.000 1.182) 1.185 3.509 ( 1.507 0.000 0.934) 1.773 3.513 ( 0.397 0.000 0.117) 0.414 3.537 ( 0.746 0.000 0.357) 0.827 3.558 ( 0.265 0.000 -0.096) 0.282 3.576 ( -1.899 -0.000 -0.567) 1.982 3.618 ( 0.889 0.000 -0.456) 0.999 3.632 ( 0.591 0.000 -0.853) 1.038 3.649 ( -0.065 -0.000 1.958) 1.959 3.680 ( -0.847 -0.000 0.007) 0.847 3.697 ( -0.066 -0.000 0.461) 0.465 3.747 ( -2.435 -0.000 -1.509) 2.864 3.868 ( 0.876 0.000 1.896) 2.089 3.932 ( -2.061 -0.000 -0.530) 2.128 3.981 ( -0.188 -0.000 -1.097) 1.113 4.018 ( 0.115 0.000 0.144) 0.184 4.097 ( -0.400 -0.000 2.351) 2.385 4.163 ( -2.032 -0.000 -0.651) 2.134 4.200 ( -0.042 -0.000 -1.033) 1.034 4.648 ( 0.030 0.000 0.329) 0.330 4.662 ( 0.519 0.000 -0.596) 0.790 4.707 ( -1.483 -0.000 -0.910) 1.740 4.739 ( -0.950 -0.000 0.235) 0.979 4.775 ( 0.800 0.000 0.235) 0.834 4.859 ( -1.656 -0.000 -1.026) 1.948 4.906 ( 2.008 0.000 -0.808) 2.165 4.924 ( -1.271 -0.000 1.846) 2.241 5.015 ( 0.661 0.000 -0.479) 0.816 5.019 ( 0.735 0.000 0.261) 0.780 5.103 ( 0.977 0.000 -0.398) 1.055 5.154 ( 1.766 0.000 0.704) 1.901 ======================= Grid point 13 (9/33) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 0.000 5.016 0.000) 5.016 0.396 ( 0.000 5.046 0.000) 5.046 0.692 ( -0.000 -1.924 -0.000) 1.924 0.732 ( -0.000 -1.709 -0.000) 1.709 0.739 ( -0.000 -3.754 -0.000) 3.754 0.815 ( -0.000 -0.657 -0.000) 0.657 0.851 ( -0.000 -2.968 -0.000) 2.968 0.874 ( -0.000 -1.813 -0.000) 1.813 0.896 ( -0.000 -1.246 -0.000) 1.246 0.937 ( 0.000 0.046 0.000) 0.046 0.941 ( 0.000 1.670 0.000) 1.670 0.960 ( -0.000 -0.016 -0.000) 0.016 0.981 ( 0.000 0.864 0.000) 0.864 1.000 ( -0.000 -0.184 -0.000) 0.184 1.003 ( -0.000 -2.327 -0.000) 2.327 1.037 ( 0.000 0.563 0.000) 0.563 1.039 ( -0.000 -1.535 -0.000) 1.535 1.082 ( 0.000 9.110 0.000) 9.110 1.090 ( 0.000 1.222 0.000) 1.222 1.111 ( 0.000 3.136 0.000) 3.136 1.127 ( -0.000 -0.356 -0.000) 0.356 1.164 ( -0.000 -2.151 -0.000) 2.151 1.184 ( 0.000 4.312 0.000) 4.312 1.218 ( 0.000 1.427 0.000) 1.427 1.258 ( 0.000 0.575 0.000) 0.575 1.288 ( -0.000 -0.259 -0.000) 0.259 1.311 ( -0.000 -1.401 -0.000) 1.401 1.320 ( 0.000 0.123 0.000) 0.123 1.345 ( 0.000 0.560 0.000) 0.560 1.394 ( 0.000 0.298 0.000) 0.298 1.407 ( -0.000 -0.224 -0.000) 0.224 1.419 ( 0.000 0.834 0.000) 0.834 1.450 ( 0.000 0.552 0.000) 0.552 1.478 ( -0.000 -2.103 -0.000) 2.103 1.498 ( -0.000 -2.149 -0.000) 2.149 1.511 ( 0.000 1.083 0.000) 1.083 1.541 ( -0.000 -0.985 -0.000) 0.985 1.573 ( 0.000 0.762 0.000) 0.762 1.624 ( -0.000 -0.021 -0.000) 0.021 1.625 ( 0.000 1.683 0.000) 1.683 1.673 ( 0.000 0.673 0.000) 0.673 1.681 ( -0.000 -0.633 -0.000) 0.633 1.726 ( 0.000 0.530 0.000) 0.530 1.750 ( -0.000 -0.399 -0.000) 0.399 1.757 ( 0.000 0.262 0.000) 0.262 1.760 ( 0.000 0.643 0.000) 0.643 1.803 ( 0.000 0.116 0.000) 0.116 1.828 ( -0.000 -0.158 -0.000) 0.158 1.831 ( -0.000 -1.990 -0.000) 1.990 1.832 ( -0.000 -0.229 -0.000) 0.229 1.869 ( 0.000 0.088 0.000) 0.088 1.875 ( -0.000 -0.218 -0.000) 0.218 1.913 ( -0.000 -2.498 -0.000) 2.498 1.921 ( 0.000 0.384 0.000) 0.384 1.983 ( 0.000 0.671 0.000) 0.671 1.987 ( 0.000 0.272 0.000) 0.272 2.021 ( -0.000 -1.469 -0.000) 1.469 2.028 ( -0.000 -3.418 -0.000) 3.418 2.081 ( -0.000 -0.098 -0.000) 0.098 2.157 ( 0.000 1.237 0.000) 1.237 2.338 ( 0.000 1.162 0.000) 1.162 2.378 ( 0.000 0.297 0.000) 0.297 2.721 ( -0.000 -0.231 -0.000) 0.231 2.765 ( -0.000 -0.034 -0.000) 0.034 2.793 ( -0.000 -0.195 -0.000) 0.195 2.809 ( 0.000 0.351 0.000) 0.351 2.858 ( -0.000 -0.431 -0.000) 0.431 2.930 ( 0.000 0.090 0.000) 0.090 2.935 ( -0.000 -1.425 -0.000) 1.425 2.961 ( 0.000 0.298 0.000) 0.298 2.990 ( -0.000 -0.084 -0.000) 0.084 3.030 ( 0.000 0.258 0.000) 0.258 3.057 ( -0.000 -0.178 -0.000) 0.178 3.132 ( -0.000 -0.213 -0.000) 0.213 3.202 ( 0.000 0.485 0.000) 0.485 3.240 ( -0.000 -0.079 -0.000) 0.079 3.244 ( 0.000 0.041 0.000) 0.041 3.369 ( 0.000 0.099 0.000) 0.099 3.511 ( 0.000 0.652 0.000) 0.652 3.532 ( 0.000 0.046 0.000) 0.046 3.540 ( 0.000 0.641 0.000) 0.641 3.549 ( 0.000 0.214 0.000) 0.214 3.562 ( -0.000 -0.217 -0.000) 0.217 3.622 ( 0.000 0.183 0.000) 0.183 3.629 ( 0.000 0.658 0.000) 0.658 3.660 ( -0.000 -0.305 -0.000) 0.305 3.675 ( -0.000 -0.291 -0.000) 0.291 3.703 ( -0.000 -0.735 -0.000) 0.735 3.721 ( 0.000 0.073 0.000) 0.073 3.887 ( -0.000 -0.672 -0.000) 0.672 3.909 ( 0.000 0.584 0.000) 0.584 3.979 ( -0.000 -0.504 -0.000) 0.504 4.027 ( -0.000 -1.069 -0.000) 1.069 4.092 ( 0.000 1.702 0.000) 1.702 4.137 ( 0.000 1.243 0.000) 1.243 4.203 ( -0.000 -1.058 -0.000) 1.058 4.649 ( 0.000 0.106 0.000) 0.106 4.666 ( -0.000 -0.292 -0.000) 0.292 4.699 ( -0.000 -0.818 -0.000) 0.818 4.727 ( 0.000 0.904 0.000) 0.904 4.784 ( -0.000 -0.401 -0.000) 0.401 4.839 ( 0.000 0.634 0.000) 0.634 4.912 ( 0.000 0.761 0.000) 0.761 4.930 ( -0.000 -1.123 -0.000) 1.123 5.017 ( 0.000 0.142 0.000) 0.142 5.022 ( 0.000 0.610 0.000) 0.610 5.105 ( 0.000 0.473 0.000) 0.473 5.170 ( 0.000 0.060 0.000) 0.060 ======================= Grid point 25 (10/33) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.199 ( -0.694 -0.000 9.458) 9.483 0.241 ( -9.667 -0.000 10.737) 14.447 0.488 ( 2.188 0.000 19.716) 19.837 0.645 ( 0.488 0.000 -7.200) 7.216 0.715 ( 4.717 0.000 -9.317) 10.443 0.739 ( -2.298 -0.000 0.067) 2.299 0.787 ( 6.412 0.000 -3.111) 7.127 0.817 ( 0.085 0.000 -1.944) 1.946 0.895 ( -0.976 -0.000 -4.449) 4.555 0.896 ( -2.328 -0.000 0.325) 2.350 0.913 ( 2.411 0.000 -0.016) 2.411 0.921 ( -2.811 -0.000 2.457) 3.733 0.944 ( -0.656 -0.000 -2.202) 2.298 0.980 ( -2.390 -0.000 -0.638) 2.474 1.010 ( 3.203 0.000 1.376) 3.486 1.023 ( 0.067 0.000 -0.140) 0.155 1.057 ( 0.065 0.000 2.422) 2.423 1.074 ( 0.386 0.000 -1.244) 1.303 1.106 ( 0.756 0.000 0.669) 1.009 1.153 ( -0.924 -0.000 0.957) 1.330 1.153 ( -0.795 -0.000 3.423) 3.514 1.173 ( -1.633 -0.000 2.228) 2.762 1.198 ( -2.397 -0.000 -0.944) 2.576 1.209 ( -1.219 -0.000 5.922) 6.047 1.304 ( 4.575 0.000 -0.402) 4.593 1.320 ( -1.337 -0.000 -1.601) 2.086 1.320 ( -3.803 -0.000 -0.158) 3.806 1.328 ( 0.888 0.000 -4.203) 4.296 1.370 ( 0.070 0.000 3.452) 3.453 1.388 ( -1.003 -0.000 -1.795) 2.057 1.395 ( -3.732 -0.000 -2.297) 4.382 1.413 ( 1.637 0.000 1.488) 2.212 1.472 ( -0.830 -0.000 2.659) 2.786 1.481 ( 3.386 0.000 0.932) 3.512 1.506 ( -0.241 -0.000 1.342) 1.364 1.527 ( -0.569 -0.000 -3.111) 3.163 1.543 ( 1.260 0.000 1.155) 1.709 1.579 ( -2.136 -0.000 -3.082) 3.750 1.630 ( 3.547 0.000 0.003) 3.547 1.631 ( 0.170 0.000 -0.667) 0.688 1.642 ( 1.775 0.000 -0.606) 1.875 1.674 ( -1.785 -0.000 -2.626) 3.175 1.691 ( -0.347 -0.000 -1.305) 1.350 1.698 ( 3.384 0.000 -3.147) 4.621 1.714 ( 0.511 0.000 -0.183) 0.543 1.751 ( 0.132 0.000 -0.205) 0.244 1.784 ( 1.066 0.000 -1.507) 1.846 1.787 ( -2.341 -0.000 -1.906) 3.019 1.820 ( -0.403 -0.000 0.798) 0.894 1.878 ( 1.004 0.000 -2.497) 2.691 1.896 ( -1.218 -0.000 -0.052) 1.219 1.897 ( 1.409 0.000 -1.226) 1.868 1.901 ( -2.031 -0.000 -0.559) 2.106 1.918 ( -1.196 -0.000 -2.480) 2.753 1.977 ( -1.939 -0.000 2.131) 2.881 1.989 ( 5.326 0.000 1.165) 5.452 2.052 ( 2.485 0.000 0.588) 2.554 2.060 ( 1.819 0.000 1.474) 2.342 2.061 ( -1.375 -0.000 1.927) 2.367 2.114 ( -2.574 -0.000 1.388) 2.924 2.291 ( -0.820 -0.000 5.605) 5.665 2.384 ( -0.696 -0.000 0.613) 0.928 2.753 ( 1.906 0.000 -0.781) 2.060 2.754 ( -0.411 -0.000 -0.515) 0.659 2.791 ( 1.387 0.000 0.329) 1.426 2.794 ( 0.152 0.000 0.551) 0.571 2.890 ( 1.139 0.000 -1.918) 2.231 2.902 ( -2.718 -0.000 -0.973) 2.887 2.965 ( -3.495 -0.000 1.942) 3.998 3.011 ( -0.958 -0.000 0.816) 1.258 3.028 ( 0.072 0.000 -0.093) 0.118 3.049 ( 1.777 0.000 -0.642) 1.890 3.066 ( 0.996 0.000 0.980) 1.397 3.118 ( -0.277 -0.000 -0.973) 1.012 3.189 ( 0.656 0.000 1.101) 1.282 3.230 ( -0.424 -0.000 -0.749) 0.861 3.357 ( -1.013 -0.000 -0.292) 1.054 3.405 ( 2.345 0.000 -1.279) 2.672 3.482 ( -0.600 -0.000 0.737) 0.950 3.488 ( 0.141 0.000 0.190) 0.237 3.552 ( -0.171 -0.000 0.141) 0.221 3.557 ( 0.472 0.000 -0.305) 0.562 3.566 ( 0.646 0.000 0.030) 0.647 3.595 ( 1.420 0.000 -1.996) 2.449 3.627 ( 0.250 0.000 0.766) 0.805 3.667 ( -2.151 -0.000 -0.427) 2.193 3.669 ( -1.399 -0.000 1.708) 2.208 3.752 ( 1.387 0.000 1.788) 2.263 3.757 ( -3.581 -0.000 -1.601) 3.923 3.854 ( 1.329 0.000 -3.155) 3.424 3.955 ( 2.667 0.000 1.131) 2.897 4.019 ( -0.899 -0.000 -1.695) 1.919 4.038 ( 2.933 0.000 2.384) 3.780 4.074 ( -1.660 -0.000 0.545) 1.748 4.239 ( -3.111 -0.000 0.802) 3.213 4.285 ( 0.420 0.000 -0.871) 0.967 4.644 ( -0.059 -0.000 0.166) 0.176 4.664 ( 0.165 0.000 -0.550) 0.574 4.713 ( -0.147 -0.000 2.327) 2.331 4.748 ( -1.963 -0.000 0.933) 2.173 4.824 ( 0.898 0.000 -1.902) 2.103 4.824 ( 0.193 0.000 -1.937) 1.947 4.957 ( 3.135 0.000 -0.358) 3.155 4.972 ( -0.797 -0.000 -1.013) 1.289 4.984 ( -0.485 -0.000 0.343) 0.594 4.990 ( -1.095 -0.000 0.191) 1.112 5.046 ( -0.421 -0.000 0.718) 0.833 5.081 ( 0.801 0.000 -0.575) 0.986 ======================= Grid point 26 (11/33) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 8.088 -3.114 7.456) 11.433 0.362 ( 2.235 -10.389 6.563) 12.490 0.618 ( 1.640 -4.113 -6.754) 8.076 0.693 ( -1.496 -0.206 0.654) 1.646 0.703 ( 2.477 0.432 4.634) 5.272 0.735 ( -2.904 0.687 0.827) 3.097 0.770 ( 5.718 0.022 -5.435) 7.889 0.829 ( 5.311 1.648 -0.513) 5.584 0.858 ( -0.769 1.273 -0.516) 1.575 0.890 ( 0.085 -2.447 -2.219) 3.304 0.923 ( -2.065 -1.451 2.917) 3.857 0.944 ( 1.572 0.115 -1.139) 1.944 0.953 ( 1.191 -2.747 -0.236) 3.003 0.991 ( 1.450 -3.516 0.343) 3.819 1.028 ( -0.228 -0.850 -1.071) 1.386 1.034 ( -0.189 -0.203 -1.766) 1.788 1.071 ( -0.815 0.055 2.554) 2.681 1.081 ( -1.941 1.270 -1.880) 2.986 1.098 ( 2.524 0.040 1.310) 2.844 1.134 ( -0.573 2.019 1.298) 2.467 1.145 ( -1.999 1.307 2.637) 3.558 1.164 ( -1.756 0.012 2.315) 2.906 1.173 ( -0.306 -0.085 3.006) 3.023 1.241 ( -1.717 -0.240 3.416) 3.831 1.263 ( -3.714 0.462 1.504) 4.033 1.284 ( 0.171 1.904 -2.846) 3.428 1.303 ( -1.432 -0.073 -2.155) 2.589 1.312 ( 0.488 0.271 -0.736) 0.924 1.355 ( 0.823 0.432 -1.216) 1.531 1.373 ( 2.087 0.172 -2.075) 2.948 1.423 ( 0.678 -1.657 0.132) 1.795 1.442 ( -0.509 -0.324 0.507) 0.788 1.469 ( -1.305 2.450 -0.462) 2.814 1.488 ( 1.410 0.621 1.617) 2.233 1.507 ( -1.092 0.539 0.824) 1.471 1.530 ( -0.316 -1.459 -1.836) 2.366 1.547 ( 0.992 -1.215 0.301) 1.597 1.558 ( -0.651 1.356 0.173) 1.514 1.610 ( -1.705 -0.591 -1.759) 2.520 1.627 ( -1.231 -0.095 0.091) 1.238 1.653 ( 1.554 0.470 -0.151) 1.630 1.656 ( 0.430 1.608 -1.345) 2.140 1.692 ( 1.361 -0.705 -1.505) 2.148 1.706 ( 0.864 1.312 -1.071) 1.902 1.730 ( -0.232 0.088 -2.199) 2.213 1.745 ( -0.351 -1.269 -2.810) 3.103 1.759 ( 0.460 -1.301 -1.116) 1.775 1.792 ( 1.601 0.563 -0.971) 1.955 1.811 ( 0.315 1.429 0.243) 1.483 1.841 ( -2.298 -0.259 -1.645) 2.838 1.868 ( -0.263 0.967 -1.640) 1.922 1.882 ( -1.918 -0.729 0.866) 2.227 1.898 ( 0.133 -0.106 0.272) 0.321 1.928 ( -0.647 -2.107 -0.189) 2.212 1.957 ( -1.343 -0.856 0.336) 1.628 2.041 ( -0.308 0.450 -0.486) 0.730 2.049 ( -1.472 -0.481 0.281) 1.573 2.083 ( 0.907 -0.535 1.537) 1.864 2.090 ( 2.323 2.026 0.748) 3.172 2.123 ( 2.248 -0.303 1.894) 2.955 2.313 ( -0.512 0.808 3.879) 3.995 2.390 ( 0.561 0.171 0.170) 0.610 2.748 ( 0.033 -0.071 -0.909) 0.913 2.769 ( 1.221 0.061 -0.697) 1.407 2.800 ( 0.237 -0.118 -0.096) 0.282 2.812 ( 0.659 -0.350 0.399) 0.846 2.876 ( -0.307 0.005 -0.782) 0.840 2.890 ( 0.473 -0.098 -1.119) 1.219 2.936 ( -2.112 -0.098 1.054) 2.362 2.990 ( -2.232 0.286 0.998) 2.462 3.037 ( 0.494 -0.433 -0.216) 0.691 3.070 ( 0.773 0.284 -0.454) 0.940 3.086 ( 1.168 -0.167 1.081) 1.600 3.116 ( 0.174 -0.869 -0.417) 0.980 3.207 ( 0.420 -0.398 0.900) 1.070 3.218 ( -0.489 -0.070 -0.913) 1.038 3.329 ( -2.150 0.382 -0.791) 2.322 3.396 ( -0.169 1.210 -0.247) 1.246 3.483 ( -0.447 -0.889 0.530) 1.127 3.496 ( 0.061 -0.474 0.301) 0.564 3.539 ( -0.061 0.959 0.102) 0.967 3.552 ( -0.564 0.453 0.072) 0.726 3.575 ( 0.734 0.043 -0.623) 0.963 3.600 ( 1.045 0.026 -1.747) 2.036 3.631 ( -0.456 0.551 0.155) 0.732 3.641 ( -0.243 -0.203 0.485) 0.579 3.684 ( 0.175 -1.116 1.841) 2.160 3.726 ( -1.463 -0.541 0.444) 1.621 3.789 ( 2.287 0.159 1.954) 3.012 3.843 ( -0.192 0.113 -2.590) 2.599 3.990 ( -0.676 0.179 -1.643) 1.785 3.997 ( 1.681 -0.527 0.116) 1.766 4.047 ( -2.191 -0.219 -0.250) 2.216 4.100 ( 4.020 0.536 1.106) 4.204 4.171 ( -2.204 4.065 3.814) 5.994 4.261 ( -1.098 2.010 -0.932) 2.473 4.645 ( 0.224 0.130 0.282) 0.383 4.665 ( -0.130 -0.432 -0.191) 0.490 4.728 ( 0.524 0.458 1.846) 1.973 4.748 ( -0.176 -0.627 1.157) 1.328 4.807 ( 0.256 0.905 -1.932) 2.149 4.822 ( -0.843 -1.351 -1.459) 2.160 4.928 ( 0.270 1.675 0.412) 1.746 4.948 ( -0.269 2.428 -0.512) 2.496 4.983 ( -0.257 -0.055 0.335) 0.426 5.003 ( -0.050 -0.315 0.496) 0.589 5.069 ( -0.375 -2.747 -1.095) 2.981 5.090 ( 0.557 -0.593 -0.356) 0.888 ======================= Grid point 27 (12/33) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -4.433 2.742 -3.346) 6.194 0.559 ( 1.274 -4.767 1.386) 5.126 0.588 ( 8.107 -4.950 5.501) 10.976 0.666 ( -0.883 0.321 -2.334) 2.516 0.680 ( -0.378 -1.530 -2.622) 3.059 0.742 ( 1.589 1.227 -3.375) 3.927 0.831 ( -0.115 -3.170 2.122) 3.816 0.865 ( 2.306 0.346 -0.868) 2.488 0.877 ( -1.622 0.170 -0.183) 1.641 0.926 ( -0.488 -1.691 0.778) 1.924 0.960 ( 5.160 -1.087 2.552) 5.858 0.966 ( 2.008 -0.036 -0.903) 2.202 0.995 ( -2.171 0.597 -0.675) 2.350 1.006 ( -0.964 0.619 -1.586) 1.957 1.029 ( 0.636 0.095 -0.384) 0.749 1.034 ( 3.249 1.447 -1.497) 3.859 1.052 ( 1.579 -1.191 3.534) 4.049 1.078 ( -3.430 1.576 0.563) 3.817 1.094 ( -1.103 -0.036 1.180) 1.615 1.108 ( -1.337 0.578 -1.588) 2.155 1.136 ( -1.535 -0.524 2.913) 3.334 1.168 ( 1.236 0.322 0.902) 1.564 1.186 ( 0.668 1.022 1.842) 2.210 1.199 ( -2.670 0.724 2.748) 3.900 1.255 ( -0.774 -0.784 -0.388) 1.168 1.263 ( -1.297 0.777 1.652) 2.240 1.293 ( 0.313 -1.093 0.456) 1.225 1.334 ( 0.821 0.602 3.774) 3.909 1.358 ( 0.863 0.277 -0.886) 1.267 1.387 ( 1.872 0.308 -1.430) 2.376 1.408 ( -0.674 -0.195 -1.962) 2.084 1.429 ( -0.526 -1.951 -2.283) 3.049 1.448 ( 0.906 1.192 0.461) 1.567 1.467 ( -2.626 0.356 -0.440) 2.686 1.495 ( -1.230 1.206 -1.588) 2.343 1.531 ( 1.397 -0.684 0.660) 1.690 1.535 ( -2.554 0.642 -0.294) 2.650 1.554 ( -1.633 -0.703 0.728) 1.921 1.596 ( 0.651 -1.444 -0.294) 1.611 1.613 ( -0.825 1.126 0.007) 1.396 1.627 ( 1.937 1.327 -1.118) 2.600 1.685 ( 1.387 1.421 0.701) 2.106 1.701 ( 0.578 -0.714 -0.944) 1.317 1.704 ( 2.721 -0.267 -1.112) 2.952 1.723 ( 0.294 -0.656 -1.165) 1.369 1.759 ( 1.535 -0.475 -1.210) 2.012 1.767 ( -0.668 -1.494 -2.245) 2.779 1.787 ( -0.734 0.182 -1.653) 1.817 1.795 ( -0.460 0.400 -0.289) 0.675 1.830 ( 1.874 -0.155 -0.808) 2.046 1.856 ( 0.616 0.181 -1.051) 1.231 1.877 ( -0.822 0.142 0.564) 1.007 1.911 ( 0.254 -0.198 0.713) 0.782 1.934 ( 0.329 -1.005 -0.043) 1.058 1.965 ( -0.457 -0.788 0.228) 0.939 2.004 ( -2.485 0.014 -0.459) 2.527 2.029 ( -1.277 -0.272 0.167) 1.316 2.087 ( 0.180 1.929 0.123) 1.941 2.111 ( 0.658 -0.520 -0.881) 1.216 2.162 ( 1.332 0.843 2.366) 2.843 2.304 ( -0.858 1.995 2.073) 3.002 2.393 ( 0.588 0.221 -0.347) 0.717 2.740 ( -0.334 -0.273 -1.520) 1.580 2.779 ( 0.943 0.214 -0.011) 0.967 2.797 ( -0.260 0.022 -1.012) 1.045 2.819 ( -0.739 -0.363 0.004) 0.823 2.869 ( 0.953 0.312 -2.023) 2.258 2.900 ( 0.937 -0.410 0.814) 1.307 2.932 ( -0.343 -0.530 1.847) 1.952 2.963 ( -1.748 0.154 0.629) 1.865 3.046 ( 0.168 -0.665 -0.636) 0.936 3.061 ( -0.597 0.304 -0.473) 0.820 3.109 ( 0.548 -0.057 0.817) 0.985 3.131 ( -0.450 -1.752 -0.793) 1.975 3.206 ( -0.457 -0.016 -0.872) 0.984 3.222 ( 0.315 -0.339 0.716) 0.852 3.290 ( -2.052 0.156 0.030) 2.058 3.381 ( -0.184 0.585 0.160) 0.634 3.497 ( -0.143 0.276 0.107) 0.329 3.500 ( 0.161 -1.213 0.400) 1.287 3.531 ( -0.323 1.245 0.387) 1.343 3.539 ( -0.029 0.121 0.025) 0.127 3.578 ( 0.622 0.106 -0.508) 0.810 3.597 ( 0.233 0.084 -1.296) 1.319 3.620 ( -0.288 0.157 -0.052) 0.332 3.660 ( 0.952 -0.439 0.927) 1.399 3.716 ( -1.036 -0.158 1.169) 1.570 3.720 ( 0.241 -1.139 2.060) 2.366 3.810 ( -1.628 0.584 -1.593) 2.351 3.839 ( 2.668 -0.003 2.106) 3.399 3.973 ( -0.048 -0.420 -2.146) 2.187 4.002 ( -1.641 0.068 -1.532) 2.246 4.031 ( -0.142 -0.492 0.785) 0.937 4.122 ( 1.039 3.406 1.518) 3.871 4.168 ( 1.488 -1.479 1.721) 2.714 4.200 ( -2.407 1.776 -0.941) 3.136 4.651 ( 0.090 -0.116 0.889) 0.901 4.667 ( -0.452 -0.276 0.542) 0.758 4.740 ( 0.952 0.631 0.464) 1.233 4.754 ( -0.747 -0.280 -0.213) 0.826 4.786 ( -0.870 -0.168 -1.409) 1.665 4.813 ( -0.398 -0.314 -1.088) 1.200 4.902 ( -0.006 0.713 -1.642) 1.790 4.946 ( 1.279 0.801 2.006) 2.511 4.983 ( -0.176 -0.055 0.298) 0.351 5.008 ( -0.288 -0.056 0.898) 0.944 5.081 ( -0.298 -1.165 -0.967) 1.543 5.109 ( 0.936 -0.457 0.054) 1.043 ======================= Grid point 28 (13/33) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( -6.409 3.933 3.177) 8.163 0.511 ( -5.640 9.875 1.798) 11.513 0.666 ( 1.806 -1.912 -3.954) 4.748 0.715 ( 2.461 -1.972 -1.366) 3.437 0.745 ( -1.679 1.096 2.647) 3.320 0.785 ( -4.394 1.174 3.212) 5.568 0.799 ( 3.851 -3.047 -1.918) 5.272 0.855 ( -0.029 2.230 -2.006) 3.000 0.875 ( 0.407 -1.805 0.584) 1.940 0.921 ( -4.454 0.565 -4.582) 6.415 0.923 ( 1.110 0.468 1.815) 2.178 0.947 ( -2.841 2.216 -1.235) 3.809 0.989 ( -0.063 -0.322 -1.594) 1.628 1.010 ( -1.229 0.332 1.029) 1.637 1.029 ( 0.814 3.185 1.549) 3.634 1.037 ( -0.266 -0.636 0.045) 0.690 1.044 ( 2.091 1.263 0.029) 2.443 1.059 ( 1.741 1.513 -1.290) 2.643 1.103 ( 0.362 -3.132 1.827) 3.644 1.116 ( -0.652 -1.595 1.709) 2.427 1.136 ( -0.699 0.902 0.849) 1.423 1.167 ( -3.334 0.055 1.300) 3.579 1.182 ( -1.789 1.140 3.438) 4.040 1.206 ( 1.008 -1.576 -0.203) 1.881 1.245 ( 0.285 -0.060 -1.062) 1.102 1.271 ( 0.239 0.406 4.185) 4.211 1.308 ( 0.544 -0.028 1.414) 1.515 1.347 ( -0.825 1.514 -2.604) 3.123 1.361 ( 1.801 0.299 1.316) 2.251 1.394 ( 0.247 -3.198 -0.743) 3.292 1.427 ( 0.150 -2.183 -0.837) 2.343 1.442 ( -0.851 -1.261 0.192) 1.533 1.447 ( 1.108 -0.415 0.468) 1.272 1.454 ( 0.791 0.750 0.672) 1.280 1.469 ( 0.073 1.215 -0.009) 1.217 1.534 ( 0.699 -0.531 -1.039) 1.361 1.547 ( 1.376 0.341 -0.806) 1.631 1.568 ( 1.227 -1.554 -1.579) 2.532 1.612 ( -0.150 0.622 -0.095) 0.647 1.615 ( 2.244 0.435 0.049) 2.287 1.623 ( 1.952 -0.073 -0.236) 1.968 1.673 ( 0.025 -0.287 -1.555) 1.581 1.685 ( -1.015 0.622 -0.691) 1.376 1.718 ( 0.105 -0.296 -1.806) 1.833 1.746 ( -0.600 0.598 -3.082) 3.196 1.762 ( -0.823 0.682 -0.180) 1.084 1.773 ( 2.603 -1.334 -0.055) 2.926 1.790 ( 1.771 -2.112 -3.602) 4.536 1.799 ( 0.996 -1.057 2.123) 2.573 1.847 ( 0.239 0.857 0.669) 1.113 1.862 ( 1.906 0.269 0.620) 2.022 1.877 ( 1.120 -0.677 -0.397) 1.368 1.912 ( 0.273 0.839 -0.206) 0.906 1.958 ( 0.293 -0.859 -0.428) 1.003 1.960 ( 0.298 1.319 0.423) 1.417 1.985 ( -0.746 -0.964 -0.620) 1.368 2.026 ( -0.347 0.150 1.447) 1.496 2.061 ( -0.901 0.916 -0.351) 1.332 2.085 ( -1.310 0.681 -3.735) 4.016 2.171 ( -0.362 0.918 1.915) 2.154 2.282 ( -1.119 1.619 2.974) 3.566 2.399 ( 0.266 -0.194 0.315) 0.456 2.728 ( -0.358 -0.272 -1.072) 1.162 2.782 ( -0.695 -0.045 -0.789) 1.052 2.788 ( 0.407 0.274 0.315) 0.583 2.803 ( -1.242 0.132 -0.668) 1.416 2.872 ( 2.015 0.312 -2.186) 2.989 2.926 ( -0.756 -0.692 1.716) 1.999 2.952 ( 1.885 -0.165 1.386) 2.346 2.968 ( 1.208 -0.564 1.078) 1.714 3.040 ( -1.238 -0.242 -1.919) 2.297 3.050 ( -0.053 -0.225 -0.186) 0.297 3.115 ( -0.197 -0.638 -1.486) 1.629 3.128 ( -1.941 -1.313 -0.564) 2.410 3.191 ( -0.614 0.278 -0.724) 0.989 3.235 ( 0.462 0.013 0.478) 0.665 3.277 ( -1.403 -0.590 2.987) 3.353 3.375 ( -0.364 0.085 0.067) 0.379 3.490 ( 0.028 0.687 0.281) 0.742 3.504 ( -0.292 1.244 0.208) 1.295 3.529 ( 0.168 -1.264 0.350) 1.322 3.540 ( 0.542 0.287 0.176) 0.638 3.584 ( -0.361 -0.455 -0.652) 0.873 3.588 ( 0.127 0.052 -1.021) 1.030 3.614 ( -0.047 0.272 0.135) 0.307 3.688 ( 1.242 -0.491 0.651) 1.486 3.706 ( -1.395 0.244 1.707) 2.218 3.756 ( -0.115 -0.548 1.718) 1.807 3.763 ( -2.089 0.334 0.254) 2.131 3.885 ( 1.981 -0.013 1.046) 2.240 3.944 ( -1.678 0.282 -3.546) 3.933 3.979 ( -0.249 -0.665 -0.700) 0.998 4.044 ( 0.629 0.230 0.716) 0.980 4.099 ( -0.809 1.805 1.654) 2.578 4.155 ( -3.717 -2.210 0.606) 4.366 4.223 ( 2.263 -1.674 -0.178) 2.821 4.658 ( -0.890 -0.126 0.946) 1.305 4.665 ( -0.364 0.026 0.998) 1.063 4.726 ( -1.174 0.544 -0.551) 1.406 4.757 ( 1.712 0.698 -0.343) 1.880 4.771 ( -1.524 -1.643 -0.184) 2.249 4.815 ( 1.447 0.374 -0.824) 1.707 4.887 ( -0.711 -0.355 -1.512) 1.708 4.971 ( 0.508 -0.415 0.695) 0.956 4.990 ( 0.567 -0.440 0.622) 0.950 5.009 ( 0.115 0.422 0.970) 1.064 5.082 ( 0.083 -0.174 -0.767) 0.791 5.117 ( 0.625 1.047 -0.269) 1.249 ======================= Grid point 29 (14/33) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( -2.537 3.880 11.604) 12.495 0.308 ( -4.839 10.497 5.948) 12.999 0.508 ( -15.796 6.078 10.665) 20.005 0.704 ( 2.861 -1.882 -4.612) 5.744 0.727 ( -0.993 1.656 -5.813) 6.126 0.766 ( 0.096 0.412 -1.469) 1.529 0.777 ( -1.911 1.194 -9.226) 9.498 0.847 ( 0.071 2.765 -1.916) 3.364 0.870 ( 1.786 -2.228 0.759) 2.955 0.904 ( 1.923 0.590 0.079) 2.013 0.939 ( 1.750 1.323 0.610) 2.277 0.949 ( -1.653 2.261 1.672) 3.262 0.961 ( -0.015 -0.925 -0.854) 1.259 0.984 ( 2.143 0.775 0.324) 2.302 0.996 ( -2.796 0.551 -0.927) 2.997 1.036 ( -1.442 -0.457 0.880) 1.750 1.060 ( 0.459 -0.589 0.675) 1.007 1.069 ( 0.208 1.213 -0.862) 1.502 1.102 ( -0.392 1.897 0.744) 2.075 1.127 ( -0.691 -1.899 1.736) 2.664 1.134 ( -0.474 -1.157 1.600) 2.031 1.168 ( -1.961 0.318 3.592) 4.105 1.197 ( 0.019 -2.457 2.173) 3.280 1.230 ( -1.017 -1.452 -1.251) 2.169 1.245 ( 2.694 0.434 -0.776) 2.837 1.297 ( 0.080 -0.955 2.043) 2.257 1.326 ( 0.207 -1.259 -1.018) 1.633 1.350 ( 1.883 -0.447 2.992) 3.563 1.378 ( -0.867 -0.889 -0.397) 1.304 1.396 ( -3.181 1.166 -0.753) 3.471 1.425 ( -0.763 -1.070 -0.858) 1.569 1.443 ( 1.374 1.688 1.092) 2.435 1.453 ( -0.013 -0.299 -1.139) 1.178 1.481 ( -0.784 -0.240 0.598) 1.015 1.485 ( 2.226 0.680 1.558) 2.801 1.519 ( -0.952 0.962 0.550) 1.461 1.557 ( 2.130 0.151 -2.815) 3.533 1.566 ( 1.593 -0.092 -0.735) 1.757 1.613 ( 1.012 -0.357 -2.071) 2.333 1.644 ( 1.376 -1.414 -1.151) 2.284 1.653 ( -0.051 1.830 -0.659) 1.945 1.661 ( -1.490 0.516 -1.341) 2.069 1.676 ( 2.008 -0.811 -0.816) 2.314 1.701 ( 1.087 0.846 -1.724) 2.207 1.730 ( 0.625 -0.237 -0.424) 0.792 1.742 ( 0.665 -0.016 -1.615) 1.746 1.788 ( -0.920 -0.374 -1.728) 1.993 1.813 ( -0.519 -1.612 -2.396) 2.934 1.841 ( 4.204 -0.983 -1.585) 4.599 1.848 ( -0.849 0.547 -1.577) 1.873 1.901 ( 0.949 -1.037 -0.601) 1.529 1.905 ( 2.720 3.026 -0.365) 4.085 1.914 ( 2.060 -0.265 2.521) 3.266 1.941 ( -1.327 0.527 0.501) 1.513 1.956 ( 0.131 0.139 -0.919) 0.938 1.979 ( 0.363 2.419 -4.402) 5.036 2.006 ( 0.415 -0.725 1.690) 1.885 2.034 ( 1.066 1.519 0.863) 2.046 2.079 ( -2.679 -2.810 1.341) 4.107 2.149 ( -2.031 1.749 1.692) 3.170 2.273 ( -1.483 0.554 4.519) 4.788 2.401 ( -0.448 -0.032 -0.826) 0.941 2.729 ( 0.745 -0.163 0.324) 0.829 2.770 ( -0.903 0.031 -0.191) 0.924 2.782 ( 0.059 0.311 -0.735) 0.800 2.790 ( 0.004 0.232 0.649) 0.689 2.883 ( 1.916 0.101 -2.046) 2.805 2.930 ( -0.540 -0.385 0.095) 0.670 2.998 ( 1.415 -0.358 0.473) 1.535 3.005 ( -1.732 -0.003 -0.480) 1.797 3.010 ( 2.276 -0.720 0.606) 2.462 3.046 ( -0.649 0.118 -0.148) 0.676 3.078 ( -4.014 -1.173 -1.850) 4.573 3.125 ( 0.371 0.239 -0.385) 0.585 3.179 ( -0.003 0.390 0.503) 0.636 3.237 ( -0.114 -0.052 -0.280) 0.307 3.324 ( 2.506 -2.168 4.389) 5.500 3.368 ( -0.554 -0.077 -0.145) 0.578 3.485 ( -0.141 0.578 0.868) 1.052 3.490 ( -0.107 0.477 0.177) 0.520 3.548 ( 0.250 -0.081 0.097) 0.280 3.549 ( 0.481 -0.469 0.408) 0.786 3.564 ( -1.234 -0.267 -0.202) 1.278 3.591 ( 0.797 -0.071 -1.369) 1.585 3.617 ( 0.353 -0.054 0.438) 0.565 3.685 ( -1.461 0.539 0.971) 1.835 3.706 ( -1.671 0.113 -1.499) 2.248 3.726 ( -0.266 -0.035 2.865) 2.877 3.791 ( 1.149 -0.281 0.004) 1.183 3.876 ( -1.967 0.522 -1.936) 2.809 3.924 ( 0.147 -0.583 0.443) 0.747 3.990 ( 0.430 -1.334 0.586) 1.519 4.040 ( -0.211 0.787 -0.448) 0.930 4.086 ( -0.687 0.409 1.440) 1.647 4.183 ( -3.857 -8.567 3.643) 10.077 4.267 ( 1.629 -1.372 -0.950) 2.332 4.647 ( -0.837 -0.052 0.224) 0.868 4.667 ( -0.014 0.334 0.271) 0.430 4.707 ( -0.794 0.104 0.996) 1.278 4.765 ( -0.087 -0.088 -0.081) 0.148 4.797 ( 1.515 -1.691 1.673) 2.820 4.824 ( 0.942 -0.231 -1.207) 1.548 4.874 ( -0.895 -1.597 -0.410) 1.876 4.980 ( 0.941 0.610 -0.110) 1.127 4.992 ( -1.122 -0.368 0.377) 1.240 5.027 ( 0.216 -0.739 0.011) 0.770 5.078 ( 0.778 0.852 -0.770) 1.387 5.087 ( 0.409 3.956 -1.585) 4.281 ======================= Grid point 31 (15/33) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 5.726 0.000 8.579) 10.314 0.515 ( 11.153 0.000 6.352) 12.835 0.570 ( 4.159 0.000 -8.826) 9.757 0.590 ( -7.394 -0.000 -6.227) 9.667 0.706 ( 0.918 0.000 2.475) 2.640 0.761 ( -1.510 -0.000 -5.586) 5.787 0.801 ( -4.482 -0.000 -3.478) 5.673 0.829 ( 2.382 0.000 1.645) 2.894 0.885 ( 1.965 0.000 0.830) 2.133 0.908 ( -0.851 -0.000 0.765) 1.144 0.939 ( 3.836 0.000 2.633) 4.653 0.960 ( 2.229 0.000 -1.336) 2.598 0.991 ( 0.114 0.000 5.749) 5.750 1.013 ( -1.272 -0.000 1.233) 1.771 1.016 ( 1.901 0.000 3.444) 3.934 1.034 ( -0.476 -0.000 -2.579) 2.622 1.047 ( 7.645 0.000 -2.504) 8.044 1.072 ( -0.445 -0.000 2.143) 2.188 1.126 ( -1.128 -0.000 -3.356) 3.540 1.145 ( 1.147 0.000 3.810) 3.979 1.150 ( -0.337 -0.000 2.741) 2.762 1.178 ( 0.253 0.000 2.353) 2.367 1.197 ( -0.411 -0.000 2.549) 2.582 1.231 ( -0.773 -0.000 2.684) 2.794 1.232 ( 0.355 0.000 -2.617) 2.641 1.259 ( -1.998 -0.000 -0.082) 2.000 1.275 ( -0.666 -0.000 -0.754) 1.006 1.347 ( 1.937 0.000 1.642) 2.540 1.367 ( 0.922 0.000 -1.191) 1.506 1.371 ( -0.399 -0.000 -0.158) 0.430 1.415 ( -2.114 -0.000 -2.304) 3.126 1.415 ( -1.889 -0.000 -1.003) 2.139 1.477 ( -0.566 -0.000 -0.762) 0.949 1.478 ( -2.450 -0.000 -0.868) 2.599 1.491 ( -0.490 -0.000 -1.935) 1.996 1.531 ( -0.504 -0.000 0.177) 0.534 1.536 ( 1.673 0.000 -0.947) 1.923 1.571 ( -5.228 -0.000 -0.227) 5.233 1.572 ( 2.583 0.000 -0.956) 2.754 1.619 ( 0.646 0.000 0.905) 1.112 1.656 ( -0.967 -0.000 -1.257) 1.585 1.694 ( 1.034 0.000 2.386) 2.600 1.696 ( 0.467 0.000 -1.457) 1.530 1.702 ( 2.264 0.000 0.154) 2.269 1.721 ( -0.164 -0.000 -1.243) 1.254 1.722 ( 0.906 0.000 -0.588) 1.080 1.745 ( 2.053 0.000 -3.688) 4.221 1.817 ( -2.752 -0.000 1.514) 3.141 1.827 ( 2.103 0.000 -1.361) 2.505 1.830 ( 1.267 0.000 -0.200) 1.283 1.843 ( -0.157 -0.000 -1.080) 1.091 1.870 ( -0.542 -0.000 -0.621) 0.824 1.899 ( 0.304 0.000 0.644) 0.712 1.907 ( -0.076 -0.000 0.418) 0.425 1.947 ( -0.320 -0.000 0.882) 0.938 2.013 ( -2.143 -0.000 0.646) 2.238 2.026 ( -0.808 -0.000 -2.092) 2.242 2.097 ( 0.397 0.000 -0.010) 0.397 2.115 ( -2.247 -0.000 1.184) 2.540 2.178 ( 3.344 0.000 1.195) 3.551 2.338 ( -0.290 -0.000 2.687) 2.703 2.395 ( 0.007 0.000 -0.470) 0.470 2.735 ( -0.416 -0.000 -1.584) 1.638 2.782 ( 0.953 0.000 -0.186) 0.971 2.797 ( -0.058 -0.000 -0.992) 0.994 2.810 ( -0.712 -0.000 0.346) 0.791 2.874 ( 1.202 0.000 -2.087) 2.408 2.895 ( 0.734 0.000 0.809) 1.092 2.924 ( -0.619 -0.000 1.560) 1.678 2.964 ( -2.297 -0.000 0.782) 2.426 3.035 ( 0.332 0.000 -0.804) 0.870 3.070 ( -0.990 -0.000 -0.969) 1.385 3.101 ( 0.756 0.000 0.711) 1.038 3.102 ( -1.046 -0.000 -0.418) 1.127 3.205 ( -0.216 -0.000 -1.068) 1.090 3.218 ( 0.673 0.000 1.185) 1.363 3.293 ( -2.415 -0.000 -0.242) 2.427 3.391 ( -0.833 -0.000 -0.233) 0.865 3.480 ( 0.504 0.000 0.491) 0.703 3.497 ( 0.328 0.000 -0.026) 0.329 3.542 ( -0.693 -0.000 0.430) 0.815 3.551 ( 0.031 0.000 0.304) 0.305 3.584 ( 0.901 0.000 -0.705) 1.144 3.600 ( 0.607 0.000 -1.326) 1.459 3.622 ( -0.951 -0.000 -0.064) 0.953 3.655 ( 0.993 0.000 0.705) 1.218 3.696 ( 0.760 0.000 1.654) 1.821 3.711 ( -0.998 -0.000 0.907) 1.348 3.816 ( -1.748 -0.000 -1.610) 2.377 3.839 ( 2.452 0.000 2.187) 3.285 3.967 ( -0.392 -0.000 -1.709) 1.753 4.001 ( -2.888 -0.000 -0.846) 3.010 4.014 ( 0.633 0.000 0.499) 0.807 4.150 ( 1.380 0.000 2.435) 2.799 4.175 ( -1.666 -0.000 -0.714) 1.812 4.245 ( -2.610 -0.000 -0.347) 2.633 4.651 ( 0.206 0.000 0.321) 0.382 4.661 ( -0.221 -0.000 0.618) 0.656 4.739 ( -0.598 -0.000 -0.283) 0.661 4.752 ( -0.010 -0.000 -0.129) 0.130 4.779 ( -1.667 -0.000 0.130) 1.672 4.821 ( 2.589 0.000 -2.044) 3.298 4.912 ( -1.939 -0.000 -1.210) 2.286 4.963 ( -0.410 -0.000 0.445) 0.605 5.005 ( -0.216 -0.000 1.239) 1.257 5.010 ( 0.174 0.000 1.454) 1.465 5.048 ( 1.903 0.000 -0.662) 2.015 5.099 ( 1.767 0.000 -0.492) 1.834 ======================= Grid point 32 (16/33) ======================= q-point: (-0.60 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -4.725 4.337 -0.335) 6.422 0.567 ( 4.420 -3.432 5.050) 7.538 0.621 ( 5.858 -4.165 -5.393) 8.986 0.650 ( -7.934 2.653 2.011) 8.604 0.694 ( 5.816 -1.754 3.305) 6.916 0.729 ( 1.778 -0.912 -6.038) 6.360 0.783 ( 2.495 -3.469 1.920) 4.685 0.862 ( -0.418 0.073 -1.696) 1.748 0.898 ( -0.691 -1.987 0.982) 2.322 0.925 ( 2.295 -0.795 0.516) 2.483 0.941 ( -2.581 0.405 -3.237) 4.159 0.965 ( -1.238 0.850 -1.491) 2.116 0.980 ( 0.110 -0.426 0.441) 0.623 0.988 ( 0.594 -0.276 -0.388) 0.761 1.018 ( -0.676 0.382 0.315) 0.838 1.065 ( -1.739 1.422 -1.408) 2.651 1.069 ( 0.112 -1.458 1.773) 2.298 1.104 ( 0.290 1.526 0.789) 1.742 1.143 ( -0.684 3.833 2.791) 4.790 1.167 ( 2.312 3.378 1.183) 4.261 1.179 ( -0.233 1.102 0.394) 1.193 1.186 ( 2.530 1.259 2.569) 3.820 1.188 ( 1.061 2.155 -1.008) 2.605 1.206 ( -2.104 -0.102 4.606) 5.065 1.253 ( -0.137 -0.842 0.306) 0.906 1.281 ( 1.895 0.085 1.567) 2.460 1.293 ( 2.903 -0.943 1.051) 3.228 1.344 ( -2.767 -0.224 -0.820) 2.894 1.359 ( -1.909 0.059 -0.327) 1.938 1.378 ( 0.094 0.191 1.254) 1.272 1.390 ( 1.227 -0.527 -0.171) 1.347 1.405 ( 0.084 -0.983 1.213) 1.564 1.416 ( -0.944 -0.847 -1.344) 1.848 1.452 ( -1.304 -0.524 -1.233) 1.869 1.494 ( 1.764 -0.023 -1.030) 2.043 1.518 ( -0.827 0.089 -1.294) 1.538 1.522 ( -0.720 -0.328 -2.167) 2.307 1.545 ( 0.944 -0.252 1.128) 1.493 1.578 ( -1.584 -0.416 -2.342) 2.858 1.630 ( 3.866 -0.467 -0.821) 3.979 1.661 ( 1.037 0.973 -0.610) 1.547 1.690 ( -1.417 1.181 -1.311) 2.263 1.708 ( 1.003 -0.166 -0.841) 1.319 1.725 ( -0.579 0.578 1.684) 1.872 1.728 ( 2.284 -0.965 -2.836) 3.767 1.738 ( -0.437 -1.061 -1.576) 1.949 1.762 ( 3.100 -0.162 -0.252) 3.114 1.789 ( 0.104 0.982 0.328) 1.041 1.804 ( -0.168 2.034 1.830) 2.741 1.851 ( 0.819 -0.684 -1.538) 1.872 1.860 ( 1.278 -0.509 -0.284) 1.404 1.894 ( 0.950 0.476 0.663) 1.253 1.901 ( 0.114 -2.339 0.272) 2.357 1.922 ( 1.287 -0.301 0.411) 1.384 1.957 ( 0.026 -0.665 1.399) 1.549 1.993 ( 0.136 0.961 -2.491) 2.673 2.010 ( -0.538 -0.519 0.916) 1.182 2.064 ( -4.752 0.094 0.135) 4.755 2.094 ( -0.721 -0.721 -1.501) 1.814 2.203 ( 0.306 1.202 0.709) 1.429 2.335 ( -0.382 1.779 1.094) 2.123 2.389 ( -0.362 -0.498 -0.584) 0.849 2.722 ( -0.284 -0.157 -0.638) 0.715 2.783 ( -0.711 0.144 -0.607) 0.945 2.789 ( -0.160 -0.241 -0.452) 0.537 2.802 ( -0.130 0.018 -0.522) 0.538 2.879 ( 1.735 0.183 -2.075) 2.711 2.913 ( -0.809 -0.133 2.457) 2.590 2.944 ( 1.063 -0.701 2.208) 2.549 2.952 ( 0.290 -0.250 0.653) 0.757 3.035 ( -0.711 -0.186 -1.608) 1.768 3.038 ( -0.859 -0.463 -1.021) 1.412 3.077 ( -3.000 -0.681 0.141) 3.079 3.118 ( 0.554 -0.339 0.343) 0.734 3.197 ( 0.036 0.175 -0.662) 0.685 3.237 ( 0.691 0.042 0.849) 1.095 3.267 ( -1.815 -0.137 1.370) 2.278 3.378 ( -0.597 0.121 -0.138) 0.624 3.499 ( 1.093 -0.433 -0.060) 1.177 3.503 ( 0.697 0.006 0.024) 0.697 3.535 ( -0.368 0.542 0.359) 0.747 3.550 ( 0.097 0.399 0.120) 0.428 3.583 ( -0.316 0.529 -0.698) 0.931 3.594 ( 0.154 0.055 -0.953) 0.967 3.617 ( 0.294 -0.033 0.104) 0.314 3.677 ( 1.272 -0.222 0.793) 1.515 3.704 ( -1.331 -0.196 1.383) 1.930 3.722 ( 0.147 -1.125 1.746) 2.082 3.773 ( -3.095 0.151 -0.702) 3.177 3.878 ( 1.176 -0.224 1.074) 1.609 3.955 ( -2.057 0.352 -1.603) 2.631 3.961 ( -0.142 -0.437 -0.601) 0.756 4.026 ( 0.037 -0.957 0.340) 1.016 4.135 ( -2.375 0.706 0.457) 2.519 4.187 ( -0.050 0.472 0.075) 0.481 4.189 ( -1.244 0.986 0.521) 1.671 4.657 ( -0.373 0.026 0.844) 0.923 4.661 ( -0.439 -0.288 0.572) 0.776 4.726 ( -0.679 -1.127 -0.651) 1.467 4.740 ( -0.802 0.373 -0.842) 1.221 4.774 ( 0.045 0.233 1.005) 1.033 4.838 ( 2.200 1.216 -1.832) 3.110 4.878 ( -1.380 -0.518 -1.170) 1.882 4.962 ( -0.332 0.067 1.306) 1.349 4.997 ( 0.218 0.756 0.170) 0.805 5.026 ( 0.244 0.178 1.289) 1.324 5.074 ( 1.713 -0.086 -0.631) 1.827 5.128 ( 2.167 -0.027 -0.137) 2.171 ======================= Grid point 33 (17/33) ======================= q-point: (-0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.018 4.812 9.623) 10.759 0.470 ( -11.282 3.827 5.158) 12.982 0.659 ( 4.436 -0.559 -5.588) 7.156 0.745 ( 0.169 -0.797 -0.475) 0.943 0.753 ( 6.688 -4.605 -2.889) 8.619 0.788 ( 2.636 -0.177 -0.455) 2.680 0.809 ( -2.244 0.922 -5.155) 5.698 0.856 ( 0.116 2.383 0.156) 2.391 0.871 ( -0.924 6.191 -0.498) 6.280 0.906 ( -4.652 -2.272 -0.299) 5.186 0.922 ( 1.483 -0.909 0.208) 1.752 0.939 ( -1.003 -0.817 -0.248) 1.317 0.970 ( 0.939 2.769 0.385) 2.949 1.002 ( 1.051 0.245 -1.020) 1.485 1.029 ( 0.869 -3.662 0.286) 3.774 1.053 ( -0.506 -0.082 0.492) 0.710 1.062 ( -0.628 2.728 2.403) 3.689 1.091 ( -2.196 -1.048 0.965) 2.617 1.105 ( 0.660 -0.263 1.975) 2.099 1.119 ( -0.610 4.380 0.352) 4.436 1.149 ( -3.196 -0.234 0.882) 3.323 1.166 ( -3.416 0.905 2.875) 4.556 1.177 ( 0.930 1.410 0.481) 1.757 1.191 ( -0.065 3.308 0.993) 3.455 1.262 ( 1.260 0.480 -2.326) 2.689 1.301 ( -0.145 -0.620 -0.353) 0.728 1.314 ( -0.583 -1.732 0.396) 1.870 1.328 ( -0.667 1.086 -0.738) 1.473 1.352 ( -0.091 0.612 3.225) 3.284 1.391 ( -0.250 -1.712 0.715) 1.872 1.409 ( 1.626 -0.427 1.651) 2.356 1.427 ( -0.559 -0.643 -0.423) 0.951 1.433 ( 0.196 -0.661 -1.195) 1.380 1.486 ( 1.881 -0.414 0.181) 1.934 1.497 ( 1.721 0.017 1.361) 2.194 1.518 ( 0.401 -2.136 -0.226) 2.185 1.540 ( 0.032 -1.480 -3.426) 3.733 1.568 ( 0.261 -0.626 -0.496) 0.840 1.579 ( 1.846 -0.708 -0.271) 1.995 1.638 ( -0.821 0.759 0.929) 1.454 1.644 ( -1.274 1.486 -1.759) 2.632 1.674 ( 2.750 0.408 -1.355) 3.093 1.710 ( -0.496 0.429 -0.068) 0.659 1.715 ( 1.292 -0.459 -0.557) 1.480 1.735 ( 1.239 -1.008 -3.865) 4.182 1.742 ( 0.230 0.728 -0.883) 1.167 1.760 ( 0.336 0.713 -3.322) 3.414 1.799 ( 1.596 -0.215 -0.887) 1.838 1.834 ( 2.590 0.206 1.976) 3.264 1.850 ( -0.509 0.411 -0.697) 0.956 1.880 ( 1.170 -1.205 0.429) 1.734 1.906 ( 0.615 0.052 1.622) 1.736 1.934 ( -0.735 -1.594 -0.261) 1.775 1.955 ( 2.279 0.815 -0.722) 2.525 1.964 ( -1.143 0.007 -1.585) 1.955 1.978 ( 0.368 -0.454 2.355) 2.426 2.012 ( -0.215 -0.663 -0.408) 0.808 2.020 ( -0.579 -1.051 -1.485) 1.909 2.079 ( 0.183 0.309 -2.040) 2.072 2.177 ( -2.040 1.058 0.720) 2.408 2.307 ( -1.023 1.763 1.057) 2.296 2.391 ( -0.467 -0.823 -0.448) 1.047 2.726 ( 0.693 -0.021 0.487) 0.848 2.771 ( -0.446 0.001 0.226) 0.500 2.785 ( -0.040 -0.187 -0.866) 0.887 2.799 ( 0.267 0.373 -0.085) 0.467 2.887 ( 1.537 0.101 -1.881) 2.432 2.911 ( -1.683 -0.780 1.112) 2.163 2.978 ( 0.758 -0.606 1.303) 1.625 2.994 ( 1.337 -0.945 1.676) 2.343 3.006 ( -0.889 0.148 0.877) 1.257 3.040 ( -3.170 -0.361 0.466) 3.225 3.049 ( 0.435 -0.689 0.247) 0.852 3.127 ( 0.251 -0.168 -0.365) 0.473 3.194 ( 0.410 0.574 0.345) 0.785 3.238 ( -0.229 0.116 -0.469) 0.535 3.276 ( -0.279 -1.075 3.362) 3.541 3.367 ( -0.625 0.045 -0.438) 0.764 3.502 ( 0.343 0.637 0.054) 0.725 3.520 ( -0.046 1.422 0.329) 1.460 3.527 ( 1.017 -0.766 -0.164) 1.284 3.546 ( -0.110 -0.008 -0.505) 0.517 3.564 ( -0.857 -0.010 -0.132) 0.867 3.592 ( 0.704 0.235 -1.151) 1.369 3.623 ( 0.498 0.453 0.433) 0.801 3.691 ( -0.897 -0.089 -0.319) 0.956 3.710 ( 0.818 -0.277 1.225) 1.499 3.723 ( -3.228 0.198 1.411) 3.529 3.752 ( -1.063 -2.054 2.280) 3.248 3.888 ( -0.961 -0.444 -1.589) 1.909 3.910 ( -1.099 0.525 -0.297) 1.254 3.967 ( 0.764 -0.108 -0.439) 0.887 4.044 ( -0.050 -1.331 0.095) 1.335 4.092 ( -2.200 1.178 0.502) 2.546 4.139 ( -1.182 1.796 1.840) 2.830 4.219 ( 0.706 -1.563 -0.162) 1.723 4.646 ( -0.820 -0.093 -0.015) 0.826 4.674 ( 0.561 -0.069 1.028) 1.173 4.714 ( -1.146 0.473 -0.567) 1.364 4.744 ( -0.391 -1.591 1.752) 2.398 4.781 ( 0.686 0.113 0.118) 0.705 4.829 ( 0.325 1.010 -0.220) 1.084 4.870 ( 0.771 0.113 -2.020) 2.165 4.968 ( -0.899 -0.852 0.760) 1.453 4.996 ( 0.884 0.510 -0.634) 1.202 5.026 ( -0.320 0.685 0.754) 1.068 5.088 ( 1.092 0.370 -0.281) 1.187 5.144 ( 1.342 0.912 -1.057) 1.937 ======================= Grid point 34 (18/33) ======================= q-point: (-0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( -5.368 5.351 7.927) 10.968 0.432 ( 1.572 6.110 10.913) 12.606 0.651 ( 0.431 12.304 5.063) 13.312 0.699 ( 2.587 0.628 -6.578) 7.096 0.724 ( 3.069 1.795 -4.242) 5.535 0.746 ( 0.453 1.097 -2.063) 2.380 0.764 ( -0.183 1.557 -2.855) 3.257 0.817 ( -5.806 -1.646 -3.285) 6.872 0.864 ( 3.875 -1.451 -2.789) 4.990 0.905 ( -3.020 -1.316 -0.151) 3.298 0.940 ( 0.063 1.714 -1.051) 2.012 0.962 ( 1.384 0.352 2.425) 2.815 0.986 ( 1.866 0.249 0.799) 2.046 1.004 ( 0.339 0.984 -1.785) 2.066 1.006 ( 0.656 -0.757 0.427) 1.089 1.050 ( 0.340 2.711 0.696) 2.820 1.060 ( -1.891 0.337 0.250) 1.937 1.084 ( 1.282 0.166 0.359) 1.342 1.098 ( -1.506 -0.826 1.354) 2.187 1.111 ( -1.571 0.568 2.099) 2.683 1.143 ( -1.258 -2.230 -0.685) 2.650 1.159 ( 0.150 1.298 2.787) 3.078 1.176 ( 0.384 -0.556 1.597) 1.734 1.196 ( -0.194 -1.849 3.574) 4.029 1.264 ( 0.110 -1.435 -1.108) 1.816 1.290 ( 0.193 -0.340 -0.801) 0.891 1.310 ( 1.144 -0.431 -0.881) 1.507 1.323 ( -3.488 -0.385 0.806) 3.600 1.360 ( -1.332 -0.309 -1.663) 2.153 1.398 ( 0.952 -0.103 2.391) 2.576 1.417 ( -1.478 0.245 -0.692) 1.650 1.438 ( -0.144 -0.935 0.561) 1.100 1.465 ( 0.659 -1.299 0.392) 1.509 1.481 ( 0.049 2.129 1.401) 2.549 1.502 ( -2.544 -0.508 0.426) 2.629 1.522 ( 0.945 0.397 -0.952) 1.399 1.545 ( 2.167 0.282 -0.607) 2.268 1.585 ( -1.364 -1.471 -0.331) 2.033 1.605 ( 0.743 -0.596 -0.916) 1.321 1.629 ( 0.443 -0.113 -1.562) 1.628 1.632 ( 0.927 -1.590 -0.120) 1.845 1.673 ( -0.437 0.089 -1.012) 1.106 1.693 ( -0.034 0.578 -2.684) 2.746 1.710 ( 0.848 1.970 -2.452) 3.258 1.732 ( 1.364 -0.539 -1.534) 2.122 1.745 ( 1.509 0.089 -0.910) 1.764 1.764 ( 0.773 -1.485 -0.095) 1.677 1.791 ( 0.202 1.507 -3.144) 3.493 1.829 ( -0.865 -0.286 -3.200) 3.327 1.865 ( -0.416 -0.870 1.191) 1.533 1.898 ( -0.367 -0.445 -2.490) 2.556 1.900 ( -1.301 0.705 -0.651) 1.617 1.912 ( -1.593 0.851 -1.432) 2.305 1.955 ( -0.972 -0.220 1.353) 1.681 1.971 ( 3.035 0.088 -1.309) 3.306 2.008 ( 2.281 0.016 -1.313) 2.632 2.024 ( 0.468 -1.188 0.482) 1.365 2.050 ( 2.069 0.034 3.094) 3.722 2.076 ( 1.457 0.701 0.349) 1.654 2.130 ( -3.919 0.658 0.841) 4.062 2.291 ( -0.517 0.249 2.472) 2.538 2.386 ( -0.585 -0.271 -0.293) 0.708 2.743 ( 1.001 -0.232 -0.087) 1.031 2.766 ( 0.146 0.184 -0.899) 0.929 2.795 ( 1.313 0.148 0.670) 1.482 2.799 ( 0.321 0.297 0.166) 0.468 2.891 ( 0.898 0.026 -1.657) 1.885 2.896 ( -2.130 -0.464 -0.117) 2.183 2.967 ( -3.363 0.089 1.735) 3.785 3.000 ( -1.161 -0.447 1.617) 2.040 3.028 ( 0.830 0.049 0.160) 0.847 3.047 ( 2.608 -0.033 0.123) 2.611 3.068 ( 0.112 -0.255 1.618) 1.642 3.125 ( 0.188 0.294 -0.742) 0.820 3.199 ( 0.739 0.674 1.034) 1.438 3.230 ( -0.422 -0.013 -0.507) 0.660 3.338 ( 0.919 -2.756 2.481) 3.821 3.356 ( -0.144 -0.734 -0.185) 0.771 3.497 ( -0.153 0.817 0.636) 1.047 3.505 ( 0.087 1.310 0.324) 1.353 3.532 ( -0.861 -0.894 -0.390) 1.301 3.549 ( 0.222 -0.375 -0.420) 0.605 3.566 ( 0.812 -0.047 0.132) 0.824 3.594 ( 1.121 -0.148 -1.659) 2.008 3.625 ( 0.140 0.302 0.741) 0.812 3.664 ( -2.161 -0.157 -0.780) 2.303 3.691 ( -0.893 1.015 1.799) 2.251 3.748 ( 0.709 -0.401 1.998) 2.158 3.757 ( -2.331 -0.563 0.673) 2.490 3.860 ( 0.126 0.030 -2.900) 2.903 3.941 ( 3.095 -2.138 3.150) 4.907 3.980 ( 0.799 -0.342 0.453) 0.981 4.046 ( -0.397 0.446 -0.265) 0.654 4.071 ( -1.286 -1.076 0.630) 1.791 4.131 ( -1.058 0.166 4.220) 4.353 4.245 ( 0.013 -2.223 -0.938) 2.413 4.641 ( -0.116 -0.041 0.139) 0.186 4.677 ( 0.341 0.865 -0.967) 1.341 4.705 ( -0.483 -0.553 2.043) 2.171 4.758 ( -1.482 0.174 2.230) 2.683 4.797 ( 0.596 -1.531 -1.095) 1.974 4.834 ( 1.437 0.551 0.646) 1.669 4.872 ( 1.647 -0.195 -0.397) 1.705 4.963 ( -1.823 -1.518 -1.499) 2.806 4.995 ( 0.075 0.758 0.306) 0.820 5.012 ( -0.580 0.542 -0.338) 0.863 5.091 ( 0.554 0.734 -0.114) 0.926 5.123 ( -0.091 1.948 -2.284) 3.003 ======================= Grid point 37 (19/33) ======================= q-point: ( 0.40 0.40 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 0.306 0.000 7.296) 7.303 0.535 ( -7.820 -0.000 4.294) 8.921 0.657 ( 6.365 0.000 -2.212) 6.738 0.659 ( 4.237 0.000 -4.049) 5.861 0.741 ( 3.665 0.000 3.476) 5.052 0.756 ( 3.625 0.000 -1.407) 3.889 0.798 ( 0.465 0.000 -2.051) 2.103 0.816 ( -5.883 -0.000 -0.204) 5.887 0.838 ( -0.877 -0.000 -3.095) 3.217 0.886 ( -0.069 -0.000 -1.846) 1.847 0.945 ( -0.314 -0.000 -1.954) 1.979 0.974 ( 2.237 0.000 1.044) 2.469 1.006 ( 0.680 0.000 0.753) 1.015 1.019 ( 1.624 0.000 1.884) 2.487 1.023 ( 0.405 0.000 0.299) 0.503 1.037 ( -1.607 -0.000 0.734) 1.767 1.052 ( -2.842 -0.000 0.149) 2.846 1.097 ( -0.384 -0.000 -1.085) 1.151 1.143 ( -2.532 -0.000 -0.011) 2.532 1.159 ( -2.275 -0.000 -0.158) 2.280 1.185 ( -3.232 -0.000 -0.631) 3.293 1.204 ( -0.024 -0.000 -1.168) 1.168 1.204 ( -2.277 -0.000 2.989) 3.757 1.263 ( 0.601 0.000 1.347) 1.475 1.266 ( 2.146 0.000 6.288) 6.645 1.283 ( -2.325 -0.000 -0.657) 2.416 1.310 ( 1.333 0.000 -2.365) 2.715 1.342 ( -1.595 -0.000 2.523) 2.985 1.361 ( -0.580 -0.000 2.233) 2.307 1.378 ( 2.135 0.000 -0.246) 2.149 1.401 ( 0.107 0.000 -0.534) 0.545 1.428 ( 1.678 0.000 -1.478) 2.236 1.438 ( 4.407 0.000 2.087) 4.876 1.439 ( 0.808 0.000 -1.608) 1.800 1.464 ( -3.345 -0.000 -1.985) 3.890 1.509 ( 1.664 0.000 1.077) 1.982 1.522 ( 3.361 0.000 -2.815) 4.384 1.558 ( 0.531 0.000 2.128) 2.193 1.571 ( 2.049 0.000 -1.544) 2.565 1.652 ( 0.307 0.000 -2.783) 2.800 1.661 ( -1.391 -0.000 0.581) 1.508 1.702 ( 1.021 0.000 -1.403) 1.735 1.703 ( 2.640 0.000 -2.481) 3.623 1.707 ( -1.743 -0.000 0.587) 1.839 1.717 ( 0.911 0.000 -3.465) 3.583 1.752 ( 2.966 0.000 -1.960) 3.555 1.770 ( -1.874 -0.000 -1.665) 2.507 1.806 ( 0.103 0.000 1.026) 1.031 1.844 ( 1.528 0.000 -1.280) 1.993 1.856 ( 0.924 0.000 3.799) 3.909 1.869 ( 0.493 0.000 2.925) 2.966 1.874 ( 0.009 0.000 -0.981) 0.981 1.910 ( 0.552 0.000 0.525) 0.762 1.947 ( 2.309 0.000 -1.872) 2.973 1.972 ( -5.642 -0.000 1.467) 5.829 1.990 ( -0.276 -0.000 -0.564) 0.628 1.997 ( 2.083 0.000 1.464) 2.546 2.001 ( -0.891 -0.000 -1.075) 1.396 2.070 ( 0.147 0.000 -1.417) 1.424 2.198 ( -2.510 -0.000 -0.240) 2.521 2.344 ( -0.994 -0.000 0.002) 0.994 2.367 ( -0.256 -0.000 -1.992) 2.008 2.727 ( 0.730 0.000 1.038) 1.269 2.769 ( -0.980 -0.000 -0.139) 0.990 2.780 ( 0.469 0.000 -0.525) 0.704 2.805 ( 0.375 0.000 -0.422) 0.565 2.887 ( 1.089 0.000 -1.722) 2.037 2.901 ( -2.477 -0.000 1.907) 3.126 2.966 ( 0.818 0.000 2.739) 2.859 2.978 ( 0.809 0.000 1.369) 1.590 3.010 ( -0.327 -0.000 1.784) 1.814 3.038 ( 0.975 0.000 -0.743) 1.225 3.039 ( -2.054 -0.000 0.435) 2.100 3.122 ( 0.422 0.000 -0.479) 0.638 3.202 ( 0.675 0.000 0.200) 0.704 3.240 ( -0.336 -0.000 -0.552) 0.647 3.263 ( -0.463 -0.000 2.504) 2.547 3.368 ( -0.636 -0.000 -0.537) 0.832 3.513 ( 1.236 0.000 -0.876) 1.515 3.513 ( 0.770 0.000 -0.254) 0.811 3.544 ( 0.426 0.000 0.512) 0.666 3.548 ( -0.028 -0.000 -0.886) 0.887 3.562 ( -1.782 -0.000 -0.399) 1.826 3.596 ( 0.640 0.000 -0.723) 0.965 3.632 ( 1.045 0.000 0.502) 1.159 3.688 ( -1.113 -0.000 0.171) 1.126 3.704 ( 1.071 0.000 1.812) 2.105 3.720 ( -0.863 -0.000 1.618) 1.834 3.727 ( -3.229 -0.000 0.487) 3.265 3.878 ( -0.831 -0.000 -1.228) 1.483 3.923 ( -1.437 -0.000 -0.136) 1.444 3.966 ( 0.936 0.000 -0.060) 0.938 4.018 ( -0.029 -0.000 -0.264) 0.266 4.102 ( -1.954 -0.000 -1.705) 2.594 4.178 ( -1.781 -0.000 1.914) 2.615 4.201 ( 0.572 0.000 0.837) 1.014 4.644 ( -0.785 -0.000 -0.216) 0.814 4.670 ( 0.489 0.000 1.204) 1.300 4.718 ( -0.103 -0.000 1.147) 1.152 4.725 ( -0.674 -0.000 -1.313) 1.476 4.781 ( 0.013 0.000 0.573) 0.573 4.851 ( -0.705 -0.000 0.299) 0.766 4.867 ( 2.059 0.000 -2.433) 3.187 4.961 ( -1.443 -0.000 1.168) 1.857 5.006 ( 0.902 0.000 -0.499) 1.031 5.035 ( -0.116 -0.000 1.099) 1.106 5.097 ( 1.415 0.000 -0.163) 1.425 5.154 ( 1.442 0.000 -0.563) 1.548 ======================= Grid point 38 (20/33) ======================= q-point: (-0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( -1.723 4.122 4.855) 6.598 0.550 ( 3.256 3.415 11.149) 12.107 0.689 ( -1.525 -0.930 -2.470) 3.048 0.699 ( 2.532 -0.071 -4.871) 5.490 0.708 ( -6.062 -1.992 -0.736) 6.424 0.757 ( -2.267 -2.132 -1.139) 3.314 0.811 ( 4.430 -1.370 -4.608) 6.537 0.833 ( 2.022 -1.179 -0.111) 2.343 0.865 ( 1.257 -4.002 0.007) 4.194 0.892 ( 3.363 1.794 -2.186) 4.394 0.933 ( 0.633 1.408 -0.398) 1.594 0.963 ( -0.774 0.466 -2.249) 2.424 0.980 ( -1.840 1.209 -1.479) 2.653 1.007 ( -3.192 0.965 2.419) 4.120 1.013 ( -1.122 -0.233 -0.081) 1.149 1.044 ( 2.210 -0.550 0.652) 2.369 1.071 ( -0.642 -0.790 1.695) 1.977 1.097 ( -1.772 0.015 0.453) 1.829 1.114 ( -0.119 2.298 0.143) 2.305 1.132 ( 1.514 0.465 1.520) 2.195 1.140 ( 0.454 0.186 0.454) 0.668 1.184 ( -0.449 2.208 0.721) 2.366 1.206 ( -1.596 -0.058 2.651) 3.095 1.230 ( -1.530 2.536 0.084) 2.963 1.250 ( -0.498 0.373 -2.045) 2.138 1.288 ( 0.575 0.408 -0.731) 1.015 1.331 ( -1.462 3.088 -0.466) 3.448 1.344 ( -0.869 1.418 4.961) 5.232 1.357 ( -0.834 -1.938 0.251) 2.125 1.375 ( -2.347 0.104 -2.150) 3.184 1.387 ( 1.318 -0.057 4.872) 5.047 1.432 ( -0.424 -0.232 0.212) 0.527 1.443 ( -2.707 -2.800 0.617) 3.944 1.455 ( 2.478 -0.246 -0.023) 2.491 1.497 ( 1.339 -1.397 -0.633) 2.036 1.535 ( 0.618 0.974 -0.989) 1.519 1.562 ( 2.781 0.708 0.677) 2.948 1.578 ( 0.916 0.682 0.395) 1.208 1.582 ( 1.370 -0.797 -1.773) 2.378 1.624 ( -0.892 1.076 -1.558) 2.093 1.654 ( 0.577 0.724 -1.648) 1.890 1.660 ( -2.452 -0.535 -1.663) 3.011 1.691 ( -0.012 -0.704 -2.744) 2.833 1.717 ( 0.250 -0.555 -2.928) 2.991 1.736 ( 1.668 0.591 -0.137) 1.775 1.745 ( 1.700 -0.647 -1.124) 2.138 1.772 ( 0.172 1.048 -0.526) 1.185 1.788 ( -0.949 -0.588 -0.746) 1.343 1.840 ( -0.342 0.253 -3.588) 3.613 1.866 ( 0.071 0.551 0.804) 0.977 1.887 ( 0.168 0.420 1.355) 1.429 1.907 ( -2.507 -0.127 0.165) 2.516 1.921 ( 0.474 -1.010 3.517) 3.689 1.940 ( 0.925 -0.232 0.622) 1.139 1.951 ( 0.037 -1.000 -0.786) 1.273 1.983 ( 1.518 -1.127 -1.613) 2.486 1.991 ( 0.299 -0.799 -2.594) 2.731 2.058 ( 2.511 0.435 3.825) 4.596 2.082 ( 2.108 -0.201 -0.408) 2.156 2.142 ( -4.248 0.253 -0.352) 4.270 2.312 ( -1.316 1.112 -0.445) 1.779 2.365 ( 0.223 -1.081 -1.712) 2.037 2.742 ( 0.921 0.167 0.136) 0.945 2.762 ( -0.176 -0.338 -0.566) 0.683 2.796 ( 1.269 -0.024 0.814) 1.508 2.806 ( 0.298 0.176 -0.259) 0.433 2.883 ( -1.627 -0.297 1.020) 1.943 2.890 ( 0.437 -0.205 -1.037) 1.144 2.969 ( -2.500 0.079 1.114) 2.738 2.991 ( -0.949 -0.317 2.584) 2.771 3.032 ( 1.232 0.197 1.364) 1.849 3.047 ( 1.921 0.099 0.648) 2.030 3.054 ( 0.559 -0.547 1.401) 1.604 3.127 ( 0.812 -0.087 -0.443) 0.930 3.215 ( 0.850 0.393 0.845) 1.261 3.230 ( -0.581 0.027 -0.316) 0.662 3.288 ( 1.038 -0.837 2.780) 3.084 3.351 ( -1.027 0.002 -1.267) 1.631 3.511 ( -0.027 0.198 -0.691) 0.719 3.513 ( -0.917 -0.318 -1.017) 1.406 3.536 ( -0.268 0.448 -0.083) 0.529 3.549 ( 0.602 -0.077 -0.608) 0.859 3.561 ( 0.942 0.197 0.489) 1.080 3.595 ( 0.471 0.216 -1.405) 1.498 3.641 ( 0.214 0.708 0.727) 1.037 3.664 ( -1.927 0.044 -0.262) 1.946 3.704 ( -1.094 -0.003 1.857) 2.155 3.723 ( -1.453 -1.040 1.702) 2.468 3.741 ( 1.903 -0.313 1.907) 2.713 3.850 ( -1.055 -0.494 -2.677) 2.919 3.920 ( 0.945 0.111 1.041) 1.410 3.984 ( 1.388 -0.011 0.532) 1.487 4.023 ( -0.186 -1.057 -0.464) 1.170 4.065 ( -1.474 -0.271 -2.494) 2.910 4.168 ( -0.411 1.446 2.472) 2.893 4.214 ( 0.284 -0.247 0.564) 0.678 4.639 ( 0.128 -0.072 -0.009) 0.147 4.688 ( 0.165 -0.462 1.616) 1.689 4.703 ( -0.098 0.793 -1.539) 1.734 4.734 ( -0.073 -1.095 1.420) 1.795 4.782 ( -0.465 -0.134 0.277) 0.558 4.854 ( 1.084 0.729 1.328) 1.863 4.876 ( 1.708 -0.095 -2.129) 2.731 4.938 ( -2.215 -0.095 -0.639) 2.307 5.016 ( 0.871 0.593 0.370) 1.116 5.031 ( -0.883 0.550 0.446) 1.131 5.108 ( 0.605 0.485 0.362) 0.855 5.152 ( -0.482 0.488 -1.324) 1.491 ======================= Grid point 39 (21/33) ======================= q-point: (-0.20 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 6.652 5.509 5.073) 10.017 0.577 ( -4.588 0.358 -0.418) 4.621 0.636 ( -1.077 1.993 3.444) 4.123 0.657 ( -5.190 -5.354 -0.854) 7.506 0.713 ( 0.937 0.126 -3.732) 3.850 0.769 ( 0.870 2.173 -4.000) 4.635 0.805 ( 4.855 0.449 -2.236) 5.364 0.848 ( -0.292 4.791 3.396) 5.880 0.874 ( 3.178 1.350 -2.427) 4.221 0.917 ( 4.481 0.974 -0.742) 4.645 0.943 ( -0.281 -1.072 0.052) 1.109 0.951 ( -1.316 -1.209 -1.353) 2.242 0.982 ( 1.582 -0.294 -1.588) 2.261 0.990 ( -0.756 -3.023 2.085) 3.749 1.013 ( -0.457 -1.003 1.408) 1.788 1.048 ( -2.083 0.113 -1.488) 2.562 1.053 ( -0.474 1.647 1.808) 2.492 1.090 ( 1.181 0.083 -0.660) 1.356 1.105 ( -0.502 0.731 0.797) 1.192 1.144 ( -0.897 3.162 1.926) 3.810 1.157 ( 1.213 1.476 1.195) 2.253 1.172 ( -1.836 0.240 0.945) 2.079 1.188 ( -2.627 1.821 1.292) 3.447 1.203 ( -0.651 -2.125 2.221) 3.142 1.230 ( -0.284 -1.007 0.864) 1.357 1.276 ( -1.112 1.163 0.501) 1.685 1.302 ( -0.920 -0.133 2.479) 2.647 1.326 ( 0.495 -0.499 -1.339) 1.512 1.347 ( 0.652 1.073 -2.045) 2.400 1.354 ( -0.944 -0.381 0.443) 1.110 1.413 ( 0.088 -1.258 -0.363) 1.312 1.440 ( -1.884 -1.390 0.179) 2.348 1.467 ( 0.090 0.059 -0.597) 0.607 1.468 ( 0.394 1.135 2.616) 2.879 1.512 ( 0.429 -0.296 1.294) 1.396 1.520 ( -1.542 -0.860 -0.600) 1.865 1.557 ( -0.853 0.460 0.160) 0.983 1.580 ( -0.669 -0.230 -0.243) 0.748 1.586 ( -0.833 -0.080 -1.110) 1.390 1.601 ( 0.968 0.775 -0.603) 1.379 1.635 ( 0.289 -1.205 -1.512) 1.955 1.663 ( 0.887 -0.512 -0.651) 1.214 1.686 ( -0.046 0.704 -1.721) 1.860 1.708 ( 1.582 -0.488 -2.794) 3.247 1.731 ( -0.350 0.716 -1.087) 1.348 1.749 ( 1.039 0.315 -1.333) 1.719 1.773 ( 1.463 -0.107 0.764) 1.654 1.802 ( 1.098 -0.236 -1.522) 1.891 1.805 ( 0.123 0.874 -2.457) 2.611 1.856 ( -0.147 0.062 -2.299) 2.305 1.863 ( -0.597 1.930 -1.006) 2.256 1.891 ( -1.643 -0.282 0.632) 1.783 1.917 ( -1.210 0.843 -0.369) 1.520 1.934 ( -0.806 -0.362 0.484) 1.007 1.975 ( 0.172 -0.865 -0.977) 1.316 2.020 ( 2.244 -2.909 0.750) 3.749 2.027 ( 0.731 -0.466 0.913) 1.259 2.070 ( -3.775 0.883 0.242) 3.885 2.106 ( 1.934 0.658 -0.752) 2.177 2.116 ( 1.276 -0.423 3.233) 3.502 2.291 ( -1.163 -0.476 0.948) 1.574 2.376 ( 1.117 -0.764 -1.043) 1.708 2.750 ( 0.332 0.105 -0.488) 0.600 2.765 ( 0.850 -0.267 -0.713) 1.141 2.804 ( 0.055 0.140 -0.358) 0.388 2.818 ( 1.002 -0.043 0.226) 1.028 2.874 ( -0.623 -0.163 -0.239) 0.687 2.892 ( 0.550 0.030 -0.475) 0.728 2.942 ( -1.859 0.336 1.398) 2.350 2.982 ( -2.259 -0.211 1.293) 2.611 3.051 ( 0.876 0.487 0.112) 1.008 3.062 ( -0.026 -0.251 -0.100) 0.272 3.085 ( 1.250 -0.322 1.572) 2.034 3.139 ( 1.344 0.631 -0.057) 1.486 3.217 ( -0.645 0.060 -0.376) 0.749 3.224 ( 0.318 0.559 0.602) 0.881 3.318 ( -1.547 -0.243 -0.894) 1.803 3.353 ( 1.417 -1.580 1.459) 2.575 3.499 ( -0.778 -0.354 -0.178) 0.874 3.508 ( -0.299 -0.436 0.080) 0.535 3.524 ( -0.283 0.732 0.229) 0.818 3.546 ( -0.206 0.253 -0.662) 0.738 3.573 ( 0.807 0.261 -0.175) 0.866 3.595 ( 1.032 -0.254 -1.409) 1.765 3.628 ( -1.012 0.378 0.133) 1.089 3.650 ( 0.214 0.411 0.688) 0.829 3.710 ( 0.058 0.435 2.097) 2.142 3.725 ( -1.509 -0.659 1.458) 2.199 3.787 ( 2.473 -0.023 1.921) 3.131 3.830 ( -0.670 -0.810 -2.527) 2.737 3.969 ( 2.204 -1.367 1.158) 2.840 4.008 ( 1.559 0.069 -0.523) 1.646 4.032 ( 0.366 -1.501 -0.228) 1.562 4.042 ( -0.637 -1.167 -0.405) 1.390 4.164 ( 0.266 1.601 2.423) 2.916 4.216 ( -0.613 -0.179 -0.415) 0.762 4.645 ( 0.274 0.085 0.575) 0.643 4.679 ( -0.630 0.532 -0.329) 0.888 4.712 ( 1.009 -0.452 0.787) 1.357 4.762 ( 0.515 -0.594 1.503) 1.696 4.773 ( -0.787 -0.668 -0.945) 1.400 4.869 ( 0.438 1.781 -0.147) 1.840 4.897 ( -1.425 -1.070 -1.554) 2.364 4.897 ( 1.606 -0.601 0.118) 1.719 5.002 ( -1.077 1.046 0.016) 1.502 5.018 ( -0.345 0.818 0.774) 1.178 5.108 ( 0.188 0.692 0.337) 0.792 5.117 ( -1.291 0.986 -1.375) 2.128 ======================= Grid point 43 (22/33) ======================= q-point: (-0.40 -0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -5.829 -0.000 2.031) 6.173 0.557 ( -8.424 -0.000 -5.913) 10.292 0.585 ( 0.514 0.000 2.666) 2.715 0.707 ( 3.855 0.000 8.126) 8.994 0.712 ( -1.388 -0.000 0.248) 1.410 0.781 ( 6.457 0.000 -0.791) 6.505 0.810 ( 0.331 0.000 -4.937) 4.948 0.830 ( 0.766 0.000 -3.336) 3.422 0.869 ( 1.851 0.000 2.873) 3.418 0.903 ( -0.583 -0.000 -1.504) 1.613 0.926 ( -1.296 -0.000 0.336) 1.338 0.958 ( 0.881 0.000 -0.248) 0.915 1.004 ( 1.413 0.000 -0.507) 1.502 1.006 ( 2.028 0.000 0.236) 2.042 1.015 ( 0.513 0.000 0.881) 1.020 1.045 ( -1.049 -0.000 -1.929) 2.196 1.063 ( -1.353 -0.000 2.905) 3.205 1.104 ( 2.280 0.000 0.437) 2.322 1.114 ( -0.129 -0.000 -1.846) 1.851 1.145 ( -1.247 -0.000 1.138) 1.688 1.167 ( -0.149 -0.000 1.851) 1.857 1.188 ( -2.694 -0.000 -3.086) 4.096 1.198 ( -3.112 -0.000 3.351) 4.573 1.201 ( 1.196 0.000 -1.163) 1.668 1.231 ( -2.844 -0.000 0.858) 2.971 1.310 ( -0.612 -0.000 0.914) 1.100 1.313 ( -0.227 -0.000 1.218) 1.239 1.322 ( -1.861 -0.000 -1.737) 2.546 1.339 ( -3.214 -0.000 2.628) 4.152 1.365 ( -1.025 -0.000 0.348) 1.082 1.394 ( 1.256 0.000 1.598) 2.033 1.433 ( -0.645 -0.000 0.727) 0.972 1.467 ( 1.396 0.000 -3.523) 3.789 1.481 ( -0.650 -0.000 -0.626) 0.902 1.500 ( 2.714 0.000 7.133) 7.632 1.518 ( -0.404 -0.000 -2.020) 2.060 1.560 ( -0.077 -0.000 0.130) 0.151 1.578 ( -1.628 -0.000 -1.242) 2.048 1.594 ( -2.659 -0.000 -1.515) 3.060 1.603 ( 0.094 0.000 -1.603) 1.606 1.623 ( -1.372 -0.000 -2.202) 2.594 1.679 ( 3.113 0.000 2.113) 3.762 1.681 ( 2.803 0.000 -4.555) 5.348 1.705 ( -0.371 -0.000 1.982) 2.016 1.737 ( 3.061 0.000 -4.019) 5.052 1.757 ( -0.266 -0.000 -1.850) 1.869 1.782 ( -0.592 -0.000 -0.334) 0.680 1.793 ( 2.393 0.000 2.682) 3.595 1.810 ( -0.593 -0.000 -2.506) 2.576 1.860 ( -0.190 -0.000 -2.611) 2.618 1.874 ( -2.036 -0.000 0.823) 2.196 1.906 ( -3.059 -0.000 -0.427) 3.089 1.930 ( 0.240 0.000 1.282) 1.304 1.942 ( 0.480 0.000 -1.805) 1.868 1.947 ( 1.435 0.000 1.343) 1.965 1.955 ( -0.062 -0.000 1.059) 1.061 2.030 ( 2.664 0.000 0.927) 2.821 2.076 ( -4.405 -0.000 -0.682) 4.457 2.109 ( 2.615 0.000 -2.511) 3.625 2.115 ( 1.116 0.000 3.935) 4.090 2.289 ( -1.706 -0.000 -1.008) 1.981 2.363 ( 1.678 0.000 -0.882) 1.896 2.754 ( 0.112 0.000 -0.971) 0.977 2.758 ( 1.045 0.000 0.020) 1.045 2.806 ( -0.063 -0.000 -0.490) 0.494 2.815 ( 0.950 0.000 -0.039) 0.951 2.871 ( -0.725 -0.000 0.202) 0.752 2.892 ( 0.692 0.000 0.154) 0.709 2.948 ( -1.417 -0.000 1.439) 2.020 2.979 ( -2.556 -0.000 1.489) 2.958 3.054 ( 0.099 0.000 0.925) 0.931 3.060 ( 0.901 0.000 -0.295) 0.948 3.079 ( 1.111 0.000 1.340) 1.741 3.146 ( 1.858 0.000 0.266) 1.877 3.217 ( -1.027 -0.000 -0.398) 1.101 3.233 ( 0.488 0.000 0.737) 0.884 3.321 ( -1.446 -0.000 -2.081) 2.534 3.327 ( 2.178 0.000 2.760) 3.516 3.490 ( -0.912 -0.000 -0.460) 1.022 3.501 ( -0.516 -0.000 -1.000) 1.125 3.526 ( -0.552 -0.000 -0.459) 0.718 3.555 ( 0.387 0.000 -0.196) 0.434 3.587 ( 1.150 0.000 0.455) 1.237 3.592 ( 0.636 0.000 -1.471) 1.603 3.638 ( -1.501 -0.000 -0.090) 1.504 3.656 ( 0.281 0.000 0.844) 0.889 3.711 ( -1.058 -0.000 1.691) 1.995 3.711 ( 0.063 0.000 2.354) 2.355 3.786 ( 2.730 0.000 2.100) 3.444 3.815 ( -0.830 -0.000 -2.610) 2.739 3.949 ( 2.154 0.000 1.358) 2.546 4.007 ( -0.317 -0.000 -1.293) 1.332 4.012 ( 1.554 0.000 1.753) 2.343 4.024 ( -0.833 -0.000 -3.725) 3.817 4.192 ( 0.569 0.000 1.505) 1.609 4.225 ( 0.563 0.000 0.781) 0.963 4.646 ( 0.464 0.000 0.640) 0.791 4.684 ( -1.009 -0.000 0.762) 1.265 4.714 ( 1.880 0.000 -1.501) 2.405 4.738 ( 0.784 0.000 0.654) 1.021 4.771 ( -1.307 -0.000 0.578) 1.429 4.874 ( -0.205 -0.000 -2.508) 2.516 4.895 ( 2.127 0.000 2.235) 3.085 4.904 ( -1.004 -0.000 -1.205) 1.569 5.019 ( -1.512 -0.000 -0.051) 1.513 5.034 ( 0.138 0.000 1.194) 1.202 5.117 ( -0.508 -0.000 0.862) 1.000 5.129 ( -1.615 -0.000 -1.335) 2.096 ======================= Grid point 44 (23/33) ======================= q-point: (-0.20 -0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( -9.885 -2.343 -1.838) 10.324 0.449 ( -8.091 -8.224 -0.389) 11.543 0.666 ( 6.903 3.336 3.028) 8.244 0.705 ( 1.234 0.321 -2.103) 2.460 0.759 ( 1.820 3.065 3.211) 4.798 0.774 ( 1.602 1.020 -5.348) 5.675 0.827 ( -3.035 -1.807 1.881) 4.002 0.845 ( 1.610 -0.379 -0.572) 1.750 0.888 ( -0.186 -1.098 -0.271) 1.146 0.918 ( -3.504 -2.425 2.050) 4.729 0.948 ( 2.185 -1.655 1.828) 3.295 0.961 ( -0.753 -1.504 -1.399) 2.188 0.993 ( 1.976 1.733 -1.127) 2.860 1.002 ( -2.333 0.885 1.413) 2.868 1.017 ( 0.099 1.596 -0.866) 1.819 1.026 ( -0.197 1.115 -0.286) 1.168 1.054 ( -1.188 1.118 -0.974) 1.900 1.097 ( -2.809 2.203 -0.575) 3.616 1.104 ( -1.230 -0.259 0.543) 1.369 1.127 ( -1.600 -1.446 0.760) 2.287 1.142 ( 0.095 -0.031 0.103) 0.144 1.152 ( -1.971 -0.870 2.634) 3.402 1.175 ( -1.095 -0.338 2.229) 2.507 1.218 ( 0.413 1.206 1.416) 1.906 1.240 ( -0.116 -1.331 1.632) 2.109 1.284 ( -1.827 1.604 2.127) 3.231 1.309 ( -0.607 0.893 2.127) 2.385 1.329 ( 2.038 -1.657 -2.785) 3.828 1.329 ( 0.021 1.120 1.281) 1.702 1.390 ( 1.722 -2.485 0.481) 3.062 1.408 ( 1.794 1.269 -0.175) 2.204 1.427 ( 1.075 -0.046 -0.074) 1.078 1.447 ( -0.102 0.349 -2.912) 2.934 1.484 ( -0.482 0.732 -1.885) 2.079 1.493 ( 0.390 0.222 -1.818) 1.872 1.524 ( -1.194 0.709 -0.042) 1.390 1.550 ( -0.330 -0.453 -1.025) 1.168 1.570 ( -0.955 -0.722 0.793) 1.436 1.579 ( 0.153 -2.387 0.223) 2.402 1.600 ( 1.498 1.082 0.777) 2.005 1.614 ( -0.336 0.794 0.854) 1.214 1.678 ( 1.930 1.931 -1.713) 3.223 1.698 ( 1.743 0.137 -1.731) 2.460 1.740 ( 0.368 0.077 -2.790) 2.815 1.753 ( 1.756 0.108 3.654) 4.055 1.762 ( 1.756 1.405 -1.069) 2.490 1.767 ( -0.001 -0.808 -1.324) 1.551 1.786 ( -0.961 -0.186 -1.560) 1.842 1.819 ( 0.052 1.426 -0.576) 1.539 1.844 ( 2.007 0.033 -3.234) 3.806 1.853 ( -2.677 -0.013 1.215) 2.939 1.874 ( -0.492 -0.477 0.583) 0.900 1.913 ( -0.032 0.598 -0.391) 0.715 1.933 ( -0.068 -0.170 0.477) 0.510 1.969 ( 0.030 -0.096 0.522) 0.531 2.007 ( 0.694 -1.490 0.643) 1.765 2.023 ( -2.841 0.065 0.597) 2.904 2.046 ( 0.577 -0.368 -0.619) 0.923 2.111 ( 0.704 -0.510 -3.929) 4.024 2.146 ( -0.248 -0.244 3.525) 3.542 2.270 ( -1.204 -0.422 1.037) 1.644 2.386 ( 1.306 -0.213 0.132) 1.330 2.745 ( -0.155 0.101 -1.432) 1.444 2.774 ( 0.769 -0.175 0.389) 0.880 2.797 ( -0.436 0.030 -0.984) 1.077 2.820 ( -0.465 -0.200 -0.396) 0.642 2.862 ( 0.503 -0.148 -1.727) 1.805 2.912 ( 1.588 0.265 1.290) 2.063 2.946 ( -0.822 0.508 1.518) 1.799 2.957 ( -0.994 -0.275 0.965) 1.412 3.055 ( -0.196 0.011 -0.147) 0.245 3.062 ( -0.165 0.215 -0.651) 0.705 3.101 ( 0.612 -0.361 0.920) 1.162 3.166 ( 1.214 0.772 -0.959) 1.729 3.201 ( -0.760 -0.321 -0.508) 0.969 3.235 ( -0.091 0.427 -0.233) 0.495 3.289 ( -1.509 0.077 -0.036) 1.511 3.367 ( 0.825 -0.363 1.066) 1.396 3.483 ( -0.490 -0.445 0.218) 0.696 3.494 ( -0.247 -0.696 -0.337) 0.812 3.524 ( 0.290 -0.341 0.018) 0.448 3.549 ( -0.085 0.986 -0.168) 1.003 3.590 ( 0.410 0.657 -0.360) 0.854 3.597 ( 0.589 -0.013 -0.944) 1.113 3.618 ( -1.021 0.108 -0.072) 1.030 3.670 ( 0.974 0.238 1.165) 1.537 3.709 ( -1.291 -0.319 1.687) 2.148 3.734 ( 0.563 -0.133 2.468) 2.535 3.789 ( -1.474 -0.680 -1.808) 2.430 3.839 ( 2.810 0.054 1.970) 3.432 3.984 ( -0.116 0.181 -3.330) 3.337 3.990 ( -0.049 -0.301 -1.305) 1.340 4.009 ( 1.177 -1.640 0.460) 2.071 4.054 ( 1.253 -1.150 2.506) 3.029 4.207 ( 1.712 1.245 0.450) 2.164 4.225 ( -0.008 2.087 0.237) 2.100 4.657 ( 0.016 0.170 1.407) 1.417 4.673 ( -0.994 0.147 0.452) 1.102 4.731 ( 2.023 0.176 -0.951) 2.242 4.743 ( -1.192 -0.571 -1.073) 1.702 4.778 ( 1.631 -0.625 0.645) 1.862 4.831 ( -2.956 0.157 -1.793) 3.461 4.898 ( 1.290 0.513 -1.580) 2.104 4.942 ( 2.418 0.234 2.287) 3.337 4.993 ( -1.254 0.377 -0.193) 1.324 5.027 ( -1.426 1.168 1.297) 2.254 5.098 ( -0.959 0.267 -1.279) 1.621 5.111 ( -1.038 -0.378 0.672) 1.293 ======================= Grid point 49 (24/33) ======================= q-point: (-0.20 -0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( -9.437 -0.000 3.944) 10.228 0.268 ( -7.980 -0.000 6.047) 10.013 0.676 ( -14.166 -0.000 5.245) 15.106 0.712 ( -0.151 -0.000 -1.748) 1.754 0.760 ( 0.761 0.000 -2.580) 2.690 0.810 ( -4.617 -0.000 -3.827) 5.997 0.811 ( 5.294 0.000 0.343) 5.305 0.833 ( 1.202 0.000 -2.958) 3.193 0.888 ( 1.969 0.000 -0.435) 2.017 0.895 ( 0.171 0.000 -3.292) 3.296 0.898 ( 0.684 0.000 0.711) 0.987 0.925 ( -2.996 -0.000 -2.123) 3.673 0.944 ( -4.022 -0.000 4.354) 5.927 1.003 ( -0.640 -0.000 -2.964) 3.033 1.003 ( 0.376 0.000 0.569) 0.682 1.057 ( -0.888 -0.000 1.361) 1.625 1.068 ( -1.244 -0.000 1.285) 1.789 1.072 ( 0.830 0.000 -1.704) 1.895 1.102 ( -1.254 -0.000 -0.177) 1.267 1.132 ( -0.110 -0.000 2.779) 2.781 1.141 ( -0.030 -0.000 2.314) 2.314 1.152 ( -0.499 -0.000 3.079) 3.120 1.192 ( -0.070 -0.000 2.395) 2.396 1.221 ( -1.160 -0.000 1.494) 1.892 1.235 ( 0.587 0.000 0.695) 0.909 1.296 ( -0.393 -0.000 2.173) 2.208 1.327 ( 2.373 0.000 -1.736) 2.940 1.329 ( 0.001 0.000 0.445) 0.445 1.371 ( 2.417 0.000 2.085) 3.192 1.403 ( 0.480 0.000 -0.477) 0.677 1.411 ( 1.270 0.000 -0.178) 1.282 1.416 ( -0.756 -0.000 -0.392) 0.852 1.462 ( 1.312 0.000 -0.747) 1.509 1.485 ( 1.189 0.000 -2.167) 2.472 1.499 ( -1.840 -0.000 -0.258) 1.858 1.507 ( 1.782 0.000 -0.862) 1.979 1.525 ( -2.670 -0.000 0.444) 2.707 1.557 ( 4.159 0.000 -3.079) 5.175 1.595 ( 1.812 0.000 -0.012) 1.812 1.619 ( 0.508 0.000 1.994) 2.058 1.653 ( 2.742 0.000 -0.813) 2.860 1.692 ( -2.075 -0.000 -3.098) 3.729 1.700 ( -2.128 -0.000 -0.849) 2.291 1.720 ( 2.501 0.000 -0.213) 2.510 1.725 ( -1.323 -0.000 -2.959) 3.242 1.747 ( -2.204 -0.000 -0.698) 2.312 1.793 ( 5.762 0.000 -7.064) 9.116 1.816 ( -2.600 -0.000 1.360) 2.934 1.830 ( 1.844 0.000 3.620) 4.062 1.856 ( 1.462 0.000 2.234) 2.669 1.863 ( 1.268 0.000 -1.161) 1.719 1.874 ( 0.308 0.000 2.126) 2.148 1.915 ( -0.716 -0.000 1.150) 1.355 1.931 ( -0.237 -0.000 0.970) 0.999 1.967 ( -0.142 -0.000 -3.821) 3.824 1.981 ( 0.649 0.000 -1.092) 1.270 2.008 ( -0.872 -0.000 -3.797) 3.896 2.027 ( -1.116 -0.000 0.727) 1.332 2.106 ( 0.950 0.000 1.564) 1.830 2.146 ( -2.575 -0.000 2.585) 3.649 2.264 ( -1.496 -0.000 3.091) 3.434 2.401 ( 0.649 0.000 0.308) 0.719 2.732 ( -0.374 -0.000 -1.060) 1.124 2.783 ( 0.203 0.000 0.668) 0.698 2.784 ( -0.194 -0.000 -1.142) 1.158 2.797 ( -1.900 -0.000 -0.349) 1.931 2.868 ( 2.149 0.000 -2.269) 3.125 2.935 ( -1.030 -0.000 1.053) 1.473 2.957 ( 2.675 0.000 2.384) 3.583 2.975 ( 1.416 0.000 0.723) 1.590 3.045 ( -1.234 -0.000 -1.900) 2.266 3.050 ( -0.116 -0.000 -0.514) 0.527 3.112 ( 0.841 0.000 0.317) 0.899 3.160 ( -0.586 -0.000 -5.541) 5.572 3.183 ( -0.802 -0.000 -0.259) 0.843 3.236 ( 0.160 0.000 0.274) 0.317 3.288 ( -0.489 -0.000 4.004) 4.034 3.374 ( -0.203 -0.000 0.268) 0.336 3.478 ( -0.295 -0.000 0.731) 0.788 3.486 ( 0.076 0.000 -0.167) 0.183 3.534 ( 1.037 0.000 0.288) 1.076 3.555 ( -0.085 -0.000 -0.026) 0.089 3.589 ( -1.061 -0.000 -1.062) 1.501 3.595 ( 0.094 0.000 -0.865) 0.870 3.609 ( 0.088 0.000 0.412) 0.421 3.694 ( 0.245 0.000 0.487) 0.545 3.700 ( -0.693 -0.000 2.132) 2.242 3.749 ( -2.452 -0.000 -0.591) 2.522 3.760 ( 1.182 0.000 2.058) 2.373 3.884 ( 1.780 0.000 0.339) 1.812 3.944 ( -1.276 -0.000 -2.738) 3.021 3.987 ( 0.482 0.000 -0.696) 0.846 4.026 ( 1.488 0.000 0.349) 1.529 4.072 ( 0.045 0.000 2.475) 2.475 4.248 ( 2.768 0.000 -0.766) 2.872 4.260 ( 1.312 0.000 0.244) 1.335 4.661 ( -1.210 -0.000 0.326) 1.253 4.665 ( -0.546 -0.000 1.584) 1.675 4.716 ( -1.108 -0.000 -0.488) 1.210 4.756 ( 2.465 0.000 -2.194) 3.300 4.798 ( -1.008 -0.000 0.815) 1.296 4.799 ( 2.185 0.000 -0.686) 2.290 4.905 ( 0.732 0.000 -1.651) 1.806 4.968 ( -0.641 -0.000 0.428) 0.770 5.001 ( 2.006 0.000 1.390) 2.440 5.021 ( -2.148 -0.000 0.923) 2.338 5.078 ( -2.882 -0.000 0.309) 2.898 5.083 ( -0.136 -0.000 -1.237) 1.244 ======================= Grid point 50 (25/33) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( -0.968 -0.000 -4.428) 4.533 0.385 ( 0.968 0.000 4.428) 4.533 0.527 ( 6.379 0.000 -4.924) 8.059 0.527 ( -6.379 -0.000 4.924) 8.059 0.765 ( -5.502 -0.000 -6.014) 8.151 0.765 ( 5.502 0.000 6.014) 8.151 0.778 ( 1.027 0.000 -1.697) 1.984 0.778 ( -1.027 -0.000 1.697) 1.984 0.839 ( 0.014 0.000 -6.992) 6.992 0.839 ( -0.014 -0.000 6.992) 6.992 0.905 ( 1.333 0.000 -1.425) 1.951 0.905 ( -1.333 -0.000 1.425) 1.951 0.989 ( 1.441 0.000 -1.817) 2.319 0.989 ( -1.441 -0.000 1.817) 2.319 1.038 ( -0.041 -0.000 -0.498) 0.499 1.038 ( 0.041 0.000 0.498) 0.499 1.085 ( -2.682 -0.000 -2.230) 3.488 1.085 ( 2.682 0.000 2.230) 3.488 1.105 ( 0.559 0.000 -8.257) 8.276 1.105 ( -0.559 -0.000 8.257) 8.276 1.193 ( 0.046 0.000 -1.111) 1.112 1.193 ( -0.046 -0.000 1.111) 1.112 1.230 ( 0.417 0.000 -2.776) 2.807 1.230 ( -0.417 -0.000 2.776) 2.807 1.273 ( 3.394 0.000 -1.597) 3.751 1.273 ( -3.394 -0.000 1.597) 3.751 1.318 ( -2.016 -0.000 0.300) 2.039 1.318 ( 2.016 0.000 -0.300) 2.039 1.359 ( -3.672 -0.000 -0.892) 3.779 1.359 ( 3.672 0.000 0.892) 3.779 1.429 ( 0.688 0.000 -0.960) 1.182 1.429 ( -0.688 -0.000 0.960) 1.182 1.488 ( -2.708 -0.000 -0.144) 2.712 1.488 ( 2.708 0.000 0.144) 2.712 1.502 ( -2.432 -0.000 -0.977) 2.621 1.502 ( 2.432 0.000 0.977) 2.621 1.593 ( 2.341 0.000 -3.390) 4.120 1.593 ( -2.341 -0.000 3.390) 4.120 1.594 ( 0.131 0.000 -3.186) 3.188 1.594 ( -0.131 -0.000 3.186) 3.188 1.632 ( 0.618 0.000 -0.975) 1.154 1.632 ( -0.618 -0.000 0.975) 1.154 1.666 ( -1.402 -0.000 0.258) 1.426 1.666 ( 1.402 0.000 -0.258) 1.426 1.735 ( -0.905 -0.000 -1.268) 1.558 1.735 ( 0.905 0.000 1.268) 1.558 1.755 ( -0.900 -0.000 0.042) 0.901 1.755 ( 0.900 0.000 -0.042) 0.901 1.839 ( -0.197 -0.000 -0.667) 0.695 1.839 ( 0.197 0.000 0.667) 0.695 1.881 ( -0.673 -0.000 -0.265) 0.723 1.881 ( 0.673 0.000 0.265) 0.723 1.903 ( -0.804 -0.000 0.147) 0.817 1.903 ( 0.804 0.000 -0.147) 0.817 2.009 ( -4.856 -0.000 0.042) 4.856 2.009 ( 4.856 0.000 -0.042) 4.856 2.059 ( -1.845 -0.000 -0.104) 1.848 2.059 ( 1.845 0.000 0.104) 1.848 2.116 ( -2.010 -0.000 -1.392) 2.444 2.116 ( 2.010 0.000 1.392) 2.444 2.375 ( 0.647 0.000 -1.899) 2.006 2.375 ( -0.647 -0.000 1.899) 2.006 2.745 ( -1.051 -0.000 -0.154) 1.063 2.745 ( 1.051 0.000 0.154) 1.063 2.799 ( -0.619 -0.000 -0.189) 0.648 2.799 ( 0.619 0.000 0.189) 0.648 2.875 ( -1.033 -0.000 -0.753) 1.278 2.875 ( 1.033 0.000 0.753) 1.278 3.013 ( 4.218 0.000 -1.593) 4.509 3.013 ( -4.218 -0.000 1.593) 4.509 3.026 ( -1.206 -0.000 -0.315) 1.246 3.026 ( 1.206 0.000 0.315) 1.246 3.093 ( -0.318 -0.000 -1.352) 1.389 3.093 ( 0.318 0.000 1.352) 1.389 3.211 ( -0.593 -0.000 -0.966) 1.133 3.211 ( 0.593 0.000 0.966) 1.133 3.371 ( 1.883 0.000 -1.480) 2.395 3.371 ( -1.883 -0.000 1.480) 2.395 3.490 ( -0.637 -0.000 0.035) 0.638 3.490 ( 0.637 0.000 -0.035) 0.638 3.561 ( 0.343 0.000 -0.498) 0.605 3.561 ( -0.343 -0.000 0.498) 0.605 3.562 ( 0.776 0.000 -0.884) 1.176 3.562 ( -0.776 -0.000 0.884) 1.176 3.648 ( -0.951 -0.000 -1.058) 1.423 3.648 ( 0.951 0.000 1.058) 1.423 3.713 ( 0.242 0.000 -2.213) 2.226 3.713 ( -0.242 -0.000 2.213) 2.226 3.797 ( -0.346 -0.000 -2.264) 2.291 3.797 ( 0.346 0.000 2.264) 2.291 3.983 ( -1.597 -0.000 -1.510) 2.198 3.983 ( 1.597 0.000 1.510) 2.198 4.074 ( -2.707 -0.000 -0.762) 2.812 4.074 ( 2.707 0.000 0.762) 2.812 4.262 ( 1.271 0.000 -1.162) 1.722 4.262 ( -1.271 -0.000 1.162) 1.722 4.651 ( 0.240 0.000 -0.535) 0.586 4.651 ( -0.240 -0.000 0.535) 0.586 4.769 ( 0.375 0.000 -1.954) 1.990 4.769 ( -0.375 -0.000 1.954) 1.990 4.781 ( 1.416 0.000 -1.097) 1.791 4.781 ( -1.416 -0.000 1.097) 1.791 4.956 ( -2.031 -0.000 -0.364) 2.064 4.956 ( 2.031 0.000 0.364) 2.064 4.990 ( 0.040 0.000 -0.163) 0.168 4.990 ( -0.040 -0.000 0.163) 0.168 5.064 ( 1.051 0.000 -0.913) 1.392 5.064 ( -1.051 -0.000 0.913) 1.392 ======================= Grid point 52 (26/33) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 3.429 -7.098 -5.465) 9.592 0.485 ( 4.187 -4.130 -0.045) 5.881 0.555 ( 1.591 -1.250 7.619) 7.883 0.618 ( 2.724 -1.960 -2.411) 4.132 0.623 ( -4.114 1.727 0.477) 4.487 0.750 ( 2.170 0.638 -2.127) 3.105 0.802 ( 0.170 -3.160 -0.917) 3.295 0.820 ( 3.171 -0.360 -4.153) 5.238 0.859 ( 2.208 0.330 0.047) 2.233 0.882 ( -0.593 0.162 2.512) 2.586 0.916 ( 1.868 -1.935 2.897) 3.953 0.944 ( 2.534 -0.978 1.037) 2.908 0.975 ( -1.178 0.499 -1.422) 1.913 1.003 ( -1.154 -0.868 -0.669) 1.591 1.020 ( -1.866 -0.018 -0.576) 1.953 1.042 ( 1.110 1.225 -0.517) 1.732 1.057 ( 1.091 -0.949 -2.710) 3.071 1.080 ( 0.915 -2.326 -4.233) 4.916 1.107 ( -0.947 -1.625 0.290) 1.903 1.144 ( 0.193 2.554 4.878) 5.509 1.167 ( -0.571 2.197 -0.723) 2.382 1.190 ( -1.561 1.118 1.675) 2.548 1.213 ( 0.081 0.662 -0.278) 0.722 1.236 ( -0.860 0.322 0.663) 1.132 1.249 ( 0.160 -0.427 0.760) 0.886 1.275 ( 0.648 0.431 -0.981) 1.252 1.310 ( 0.231 1.591 0.945) 1.865 1.350 ( 2.171 -1.034 1.301) 2.734 1.356 ( 0.456 0.113 3.081) 3.116 1.400 ( -1.304 -0.672 0.678) 1.616 1.413 ( -1.366 -0.168 -1.242) 1.854 1.440 ( -1.533 1.006 -0.795) 1.999 1.458 ( 0.204 -0.009 3.917) 3.923 1.479 ( 2.031 -0.025 -1.837) 2.739 1.506 ( -2.578 -0.603 -0.428) 2.682 1.534 ( 1.508 -0.931 -0.854) 1.967 1.552 ( -4.253 0.091 0.235) 4.260 1.554 ( -1.822 0.526 -1.114) 2.199 1.579 ( -0.127 -0.219 -1.187) 1.213 1.607 ( 0.505 -1.103 0.733) 1.417 1.638 ( 2.032 0.359 -0.534) 2.132 1.667 ( 1.048 -0.391 -0.377) 1.180 1.679 ( 1.157 1.118 0.790) 1.792 1.687 ( 1.011 0.906 0.740) 1.546 1.706 ( -1.095 -0.213 -0.947) 1.463 1.719 ( -2.172 1.237 -0.103) 2.501 1.751 ( 0.233 -0.244 1.952) 1.981 1.788 ( -1.468 2.400 -1.835) 3.359 1.794 ( 1.709 -0.629 1.678) 2.476 1.835 ( 0.277 -0.133 2.196) 2.218 1.866 ( -0.855 0.129 0.155) 0.879 1.891 ( -1.732 -1.288 0.779) 2.295 1.906 ( 0.476 -0.349 0.670) 0.893 1.922 ( -0.142 -1.008 -0.648) 1.207 1.964 ( -1.238 -0.831 -0.133) 1.497 2.017 ( -1.924 0.801 -2.027) 2.907 2.048 ( -1.084 -0.889 -0.559) 1.509 2.064 ( 0.272 0.289 -2.216) 2.251 2.105 ( 2.751 2.555 -0.534) 3.792 2.158 ( 2.003 -1.072 0.867) 2.431 2.353 ( 0.033 1.429 -1.773) 2.277 2.381 ( 0.235 -0.117 0.701) 0.748 2.731 ( -0.797 -0.034 -0.283) 0.847 2.763 ( 1.282 -0.116 0.184) 1.301 2.787 ( -0.638 -0.065 -0.866) 1.078 2.807 ( 0.657 -0.016 -0.660) 0.932 2.859 ( -1.311 -0.214 -0.072) 1.330 2.901 ( 1.334 -0.071 1.693) 2.156 2.979 ( -2.692 -0.271 1.997) 3.363 2.999 ( -2.037 0.188 -0.156) 2.051 3.035 ( 0.098 0.036 -0.168) 0.198 3.062 ( 2.902 0.222 -0.211) 2.919 3.078 ( -0.751 -0.857 -2.390) 2.648 3.110 ( 0.554 -0.398 0.944) 1.164 3.197 ( -0.588 -0.275 -0.949) 1.150 3.225 ( 0.417 -0.101 0.790) 0.899 3.341 ( -2.502 0.616 1.148) 2.820 3.375 ( 0.719 0.389 -0.945) 1.249 3.491 ( -0.168 -0.760 0.147) 0.792 3.499 ( -0.074 -0.472 -0.215) 0.524 3.549 ( -0.036 0.781 0.475) 0.915 3.553 ( 0.120 0.918 -0.199) 0.947 3.567 ( 0.069 -0.183 0.374) 0.422 3.573 ( 0.722 -0.093 -0.838) 1.110 3.627 ( -0.773 0.220 -0.421) 0.908 3.664 ( 0.416 0.111 1.529) 1.588 3.716 ( 0.734 -0.760 -0.956) 1.425 3.737 ( -0.249 -1.129 2.803) 3.032 3.786 ( 0.843 0.021 -2.498) 2.637 3.835 ( 2.419 -0.269 2.115) 3.224 3.952 ( -1.128 0.158 -1.616) 1.977 4.007 ( 0.186 0.789 0.036) 0.811 4.034 ( -1.447 -0.901 -0.453) 1.763 4.107 ( 2.259 0.421 -0.414) 2.335 4.233 ( -1.579 2.097 0.952) 2.792 4.235 ( -0.819 2.904 -0.370) 3.039 4.655 ( 0.747 -0.077 -0.314) 0.814 4.658 ( 0.552 -0.314 0.615) 0.884 4.753 ( 0.125 0.406 -2.548) 2.583 4.766 ( -1.572 -0.380 0.511) 1.696 4.777 ( -0.887 -0.073 1.467) 1.716 4.802 ( 0.138 -0.828 0.631) 1.050 4.900 ( -0.966 2.616 -1.744) 3.289 4.968 ( 0.155 0.223 0.952) 0.990 4.993 ( 0.906 0.839 0.354) 1.284 5.016 ( 1.063 -0.146 0.619) 1.239 5.063 ( -0.888 -1.277 0.447) 1.619 5.079 ( 0.571 -1.694 -0.466) 1.847 ======================= Grid point 53 (27/33) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -0.920 -0.533 -3.793) 3.939 0.514 ( -1.818 0.938 0.704) 2.164 0.563 ( 4.510 -7.701 -2.888) 9.380 0.697 ( -0.972 0.545 2.941) 3.145 0.713 ( 0.512 1.311 2.151) 2.570 0.728 ( 4.045 -2.016 4.771) 6.572 0.847 ( -0.940 -2.916 -0.095) 3.066 0.860 ( 1.699 0.912 0.186) 1.937 0.881 ( 0.158 0.876 -2.283) 2.450 0.916 ( 6.476 -1.766 -1.973) 6.996 0.924 ( -1.229 0.683 -1.072) 1.768 0.949 ( -0.388 0.022 -0.019) 0.389 0.972 ( 0.054 -0.841 -0.968) 1.283 1.004 ( 0.351 0.339 0.959) 1.076 1.027 ( -0.158 -3.133 0.189) 3.143 1.038 ( -0.572 -0.825 0.333) 1.058 1.063 ( -2.182 0.789 -1.102) 2.568 1.088 ( 1.790 -1.017 -2.807) 3.481 1.115 ( -1.066 0.712 0.115) 1.287 1.123 ( 0.443 1.949 1.695) 2.621 1.141 ( -0.621 1.642 0.210) 1.768 1.172 ( 1.678 -1.393 0.839) 2.336 1.215 ( 1.329 0.593 0.021) 1.455 1.231 ( 0.527 0.362 -0.090) 0.646 1.248 ( -0.542 1.524 -1.155) 1.987 1.284 ( 0.076 0.722 1.159) 1.368 1.308 ( 1.428 -1.166 0.380) 1.883 1.350 ( -0.600 1.251 -1.330) 1.922 1.365 ( -1.846 0.559 0.691) 2.049 1.393 ( -1.272 1.038 -0.032) 1.642 1.411 ( 0.610 -1.550 2.133) 2.706 1.430 ( -0.299 -0.156 2.338) 2.362 1.451 ( -2.338 -0.355 -1.726) 2.928 1.472 ( -0.703 1.302 0.394) 1.531 1.488 ( -1.181 0.049 -1.080) 1.601 1.507 ( 1.327 1.539 1.983) 2.839 1.518 ( -1.044 -2.222 -1.006) 2.653 1.550 ( -1.220 -0.047 -1.401) 1.859 1.582 ( -3.213 1.975 1.106) 3.930 1.613 ( 1.969 -1.858 -0.241) 2.718 1.638 ( -0.818 -0.342 1.757) 1.968 1.661 ( 0.277 0.806 -0.517) 0.997 1.670 ( -0.840 -0.602 -2.105) 2.345 1.692 ( 1.988 -0.103 -0.295) 2.013 1.702 ( -0.301 -0.107 -0.390) 0.504 1.727 ( 0.025 1.146 -0.598) 1.293 1.751 ( 2.676 0.055 2.575) 3.714 1.787 ( 0.476 -0.471 -0.233) 0.710 1.826 ( 1.373 -0.181 0.980) 1.697 1.859 ( -0.773 0.281 -0.463) 0.944 1.862 ( -0.285 0.114 1.884) 1.909 1.871 ( -2.149 -0.063 0.739) 2.273 1.922 ( 0.021 -0.166 1.943) 1.950 1.936 ( -0.003 -1.466 0.280) 1.493 1.963 ( -0.041 0.248 -0.983) 1.015 1.976 ( -0.248 -0.806 -0.814) 1.172 2.035 ( -1.345 0.227 -3.381) 3.646 2.044 ( 0.088 -0.054 -0.437) 0.449 2.089 ( 1.045 2.152 -0.422) 2.429 2.189 ( 0.486 -0.181 0.198) 0.556 2.337 ( 0.450 0.445 -0.314) 0.706 2.389 ( 0.152 -0.073 0.314) 0.356 2.722 ( -0.295 -0.006 -0.101) 0.312 2.773 ( -0.391 0.011 -0.644) 0.754 2.785 ( 1.034 -0.175 0.544) 1.181 2.807 ( 0.148 0.147 -0.901) 0.925 2.844 ( -0.997 -0.153 0.083) 1.012 2.935 ( 1.859 -0.022 1.360) 2.303 2.966 ( -1.555 0.100 0.700) 1.708 2.973 ( -1.153 0.028 0.698) 1.348 3.022 ( -0.736 0.004 -1.734) 1.884 3.056 ( -0.853 -0.418 -0.122) 0.958 3.088 ( 0.802 0.023 -0.531) 0.962 3.129 ( 0.542 -0.298 0.304) 0.689 3.190 ( -0.209 -0.172 -0.450) 0.525 3.234 ( 0.245 0.007 0.302) 0.389 3.319 ( -0.648 0.260 0.531) 0.877 3.375 ( 0.316 0.160 -0.263) 0.441 3.494 ( -0.236 -0.104 -0.150) 0.298 3.509 ( 0.149 -1.335 0.000) 1.343 3.534 ( -0.317 1.316 -0.018) 1.354 3.546 ( 0.018 0.360 0.048) 0.364 3.572 ( 0.160 0.003 0.180) 0.241 3.578 ( 0.430 0.009 -0.275) 0.510 3.619 ( -0.132 -0.052 -0.118) 0.185 3.678 ( 0.195 -0.078 0.898) 0.923 3.728 ( 0.235 -0.385 -0.198) 0.493 3.765 ( 0.506 -0.670 0.880) 1.217 3.782 ( -0.202 -0.138 -0.419) 0.485 3.879 ( 1.139 -0.295 1.286) 1.743 3.924 ( -0.319 0.767 -1.670) 1.865 3.977 ( -0.694 0.590 -0.567) 1.073 4.047 ( -0.105 -0.636 0.426) 0.772 4.126 ( 1.807 0.189 -0.725) 1.956 4.176 ( -0.381 2.028 -1.226) 2.400 4.206 ( -1.388 0.622 1.363) 2.042 4.669 ( 1.051 -0.092 -0.128) 1.063 4.680 ( 0.697 -0.420 0.843) 1.171 4.730 ( -0.385 0.413 -1.569) 1.667 4.745 ( -1.821 -0.255 0.075) 1.841 4.776 ( -0.190 0.162 0.459) 0.522 4.804 ( -0.687 -0.248 0.081) 0.735 4.870 ( 0.831 0.843 -0.663) 1.357 4.973 ( -0.131 -0.234 0.451) 0.525 4.994 ( 0.598 1.032 0.390) 1.255 5.021 ( -0.328 -0.181 0.056) 0.379 5.071 ( -0.197 -0.526 0.110) 0.572 5.110 ( 0.536 -0.960 0.180) 1.114 ======================= Grid point 57 (28/33) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 7.023 0.000 -7.786) 10.486 0.493 ( 2.635 0.000 -7.611) 8.054 0.580 ( -2.939 -0.000 4.941) 5.749 0.646 ( 2.548 0.000 3.679) 4.475 0.679 ( 5.635 0.000 7.853) 9.665 0.771 ( -2.761 -0.000 -1.134) 2.985 0.778 ( 0.832 0.000 3.977) 4.064 0.855 ( -0.752 -0.000 0.998) 1.250 0.886 ( 0.787 0.000 -0.542) 0.956 0.903 ( 9.655 0.000 -6.411) 11.590 0.910 ( 1.597 0.000 -0.911) 1.838 0.949 ( -4.489 -0.000 -3.006) 5.403 0.975 ( 1.560 0.000 -1.616) 2.246 0.999 ( 1.368 0.000 2.354) 2.723 1.013 ( 1.697 0.000 0.657) 1.820 1.030 ( 0.092 0.000 -3.285) 3.287 1.047 ( 1.955 0.000 0.815) 2.118 1.077 ( -0.432 -0.000 -1.002) 1.092 1.077 ( 0.823 0.000 0.799) 1.147 1.177 ( 0.372 0.000 -0.973) 1.042 1.193 ( 1.695 0.000 -1.092) 2.017 1.202 ( -1.055 -0.000 0.710) 1.272 1.221 ( -1.506 -0.000 -1.021) 1.820 1.251 ( 0.755 0.000 5.171) 5.226 1.259 ( 0.486 0.000 0.019) 0.486 1.288 ( 3.657 0.000 -3.808) 5.279 1.344 ( -1.367 -0.000 2.576) 2.916 1.360 ( -0.240 -0.000 2.351) 2.363 1.365 ( -1.583 -0.000 -0.054) 1.584 1.372 ( -0.266 -0.000 -0.343) 0.435 1.387 ( -0.146 -0.000 3.105) 3.109 1.414 ( -1.307 -0.000 -1.271) 1.823 1.449 ( -3.334 -0.000 -1.417) 3.623 1.472 ( -2.792 -0.000 1.480) 3.160 1.483 ( -1.618 -0.000 0.248) 1.637 1.515 ( -2.809 -0.000 0.119) 2.811 1.529 ( -1.166 -0.000 -2.812) 3.044 1.552 ( 2.095 0.000 -1.030) 2.334 1.561 ( 3.512 0.000 1.474) 3.808 1.632 ( -2.103 -0.000 3.251) 3.872 1.636 ( -3.271 -0.000 1.127) 3.460 1.656 ( 0.042 0.000 -2.040) 2.040 1.682 ( 0.070 0.000 -1.427) 1.429 1.684 ( 0.162 0.000 -1.959) 1.966 1.696 ( 0.639 0.000 0.538) 0.835 1.745 ( 3.152 0.000 1.362) 3.433 1.757 ( -0.515 -0.000 -1.041) 1.161 1.807 ( 1.818 0.000 0.051) 1.818 1.824 ( -0.196 -0.000 1.430) 1.444 1.841 ( 1.635 0.000 2.833) 3.270 1.861 ( -0.914 -0.000 1.321) 1.606 1.882 ( -0.191 -0.000 1.501) 1.513 1.912 ( -0.422 -0.000 0.502) 0.656 1.913 ( 0.369 0.000 0.368) 0.521 1.949 ( 1.246 0.000 -0.662) 1.411 1.991 ( -2.390 -0.000 -0.927) 2.563 2.010 ( -0.680 -0.000 -2.335) 2.432 2.052 ( 0.131 0.000 -2.674) 2.677 2.132 ( -2.618 -0.000 0.065) 2.619 2.184 ( 3.214 0.000 -0.835) 3.321 2.350 ( 0.341 0.000 -3.656) 3.672 2.379 ( -0.617 -0.000 1.661) 1.772 2.724 ( -0.185 -0.000 0.281) 0.336 2.774 ( -0.375 -0.000 -0.647) 0.748 2.781 ( 1.197 0.000 0.237) 1.220 2.807 ( -0.244 -0.000 -0.611) 0.658 2.842 ( -0.395 -0.000 -0.316) 0.506 2.937 ( 1.787 0.000 1.606) 2.403 2.965 ( -0.829 -0.000 1.528) 1.738 2.977 ( -1.804 -0.000 1.264) 2.203 3.027 ( -1.754 -0.000 -2.568) 3.110 3.036 ( -0.349 -0.000 0.702) 0.784 3.097 ( 0.886 0.000 0.804) 1.197 3.113 ( 0.007 0.000 0.205) 0.206 3.187 ( 0.186 0.000 -0.560) 0.590 3.236 ( 0.362 0.000 0.358) 0.509 3.322 ( -1.727 -0.000 1.125) 2.061 3.378 ( 0.142 0.000 -0.427) 0.450 3.486 ( 0.022 0.000 0.028) 0.036 3.493 ( 0.021 0.000 -0.443) 0.443 3.551 ( -0.364 -0.000 -0.962) 1.029 3.552 ( -0.449 -0.000 0.346) 0.566 3.577 ( 0.670 0.000 0.607) 0.904 3.582 ( 0.765 0.000 -0.327) 0.832 3.618 ( -0.337 -0.000 -0.307) 0.456 3.678 ( 0.094 0.000 1.361) 1.364 3.719 ( 0.694 0.000 -0.169) 0.714 3.744 ( -0.312 -0.000 2.498) 2.517 3.778 ( 0.138 0.000 -1.981) 1.986 3.875 ( 1.272 0.000 0.881) 1.547 3.938 ( 0.107 0.000 -0.966) 0.972 3.985 ( -2.261 -0.000 -0.450) 2.305 4.025 ( -0.131 -0.000 0.439) 0.458 4.122 ( 0.950 0.000 -2.187) 2.385 4.219 ( -2.562 -0.000 1.964) 3.229 4.246 ( -1.690 -0.000 0.595) 1.792 4.667 ( 1.067 0.000 -0.102) 1.072 4.672 ( 0.770 0.000 1.193) 1.420 4.730 ( -2.553 -0.000 0.112) 2.556 4.736 ( -0.573 -0.000 -1.928) 2.011 4.786 ( 1.001 0.000 -0.163) 1.015 4.800 ( -0.697 -0.000 1.021) 1.236 4.892 ( -1.649 -0.000 -0.487) 1.720 4.969 ( 0.526 0.000 0.195) 0.561 5.022 ( -1.385 -0.000 -0.055) 1.387 5.032 ( 2.340 0.000 -0.109) 2.343 5.051 ( -0.120 -0.000 1.434) 1.439 5.085 ( 2.848 0.000 -0.536) 2.898 ======================= Grid point 58 (29/33) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 5.507 -0.346 -7.984) 9.705 0.508 ( 7.972 -6.511 -5.031) 11.457 0.570 ( -0.612 2.609 8.109) 8.540 0.681 ( -5.174 1.188 2.741) 5.974 0.738 ( -2.503 0.570 -0.851) 2.705 0.769 ( 2.793 0.368 4.023) 4.912 0.824 ( -0.237 -1.943 0.325) 1.984 0.849 ( -1.630 -0.867 1.975) 2.704 0.877 ( -1.252 -0.392 -0.959) 1.626 0.909 ( 0.139 -3.913 0.307) 3.927 0.937 ( 1.300 0.232 1.004) 1.659 0.955 ( 2.379 -0.645 1.462) 2.865 0.976 ( -0.244 0.889 -1.546) 1.799 0.999 ( -0.895 1.893 -0.384) 2.129 1.017 ( -0.913 1.686 0.117) 1.921 1.048 ( 0.627 0.215 -1.442) 1.587 1.070 ( 0.372 -0.010 -2.101) 2.133 1.097 ( 0.296 -2.291 1.042) 2.534 1.126 ( 9.003 2.267 -1.859) 9.469 1.158 ( -0.824 0.693 -1.047) 1.502 1.160 ( -0.178 2.087 -1.191) 2.410 1.193 ( -1.164 -0.129 1.383) 1.812 1.208 ( -1.343 -1.136 -2.413) 2.987 1.241 ( 0.382 1.312 -2.322) 2.694 1.260 ( -0.313 1.289 0.973) 1.646 1.305 ( -1.552 2.993 0.960) 3.506 1.313 ( 1.520 0.198 -2.027) 2.541 1.362 ( 2.476 0.872 -0.383) 2.653 1.369 ( 0.262 1.150 0.445) 1.260 1.386 ( -1.536 -1.629 -0.010) 2.239 1.389 ( -0.411 -0.211 -0.556) 0.722 1.408 ( 0.095 -1.037 2.464) 2.675 1.435 ( -0.188 -1.812 0.558) 1.906 1.438 ( -2.031 -1.892 0.094) 2.777 1.474 ( -0.598 -0.448 0.178) 0.768 1.505 ( 1.383 1.042 1.254) 2.138 1.529 ( 0.788 -0.913 -0.182) 1.219 1.546 ( -4.256 0.624 3.326) 5.437 1.571 ( 1.290 -0.001 0.153) 1.299 1.608 ( 1.352 -0.916 -0.923) 1.876 1.644 ( 0.720 0.314 -2.228) 2.362 1.657 ( -0.323 0.839 -1.051) 1.383 1.678 ( 0.889 0.118 1.849) 2.055 1.693 ( 0.510 0.111 0.680) 0.857 1.712 ( 0.087 -0.395 0.539) 0.674 1.722 ( -1.250 -0.199 -1.812) 2.210 1.787 ( -1.229 1.792 -0.566) 2.246 1.793 ( 0.795 0.190 0.608) 1.019 1.829 ( -1.330 -0.346 0.444) 1.444 1.854 ( 0.715 0.462 0.978) 1.297 1.877 ( 0.808 1.408 -0.928) 1.870 1.895 ( 1.755 0.892 0.013) 1.968 1.921 ( 0.541 -0.024 -1.678) 1.763 1.943 ( 0.529 -2.294 5.627) 6.100 1.954 ( -0.581 0.096 -0.954) 1.121 1.968 ( -0.036 -0.503 -2.830) 2.875 1.996 ( 1.511 -0.987 0.725) 1.945 2.048 ( 0.409 0.074 -0.224) 0.472 2.078 ( -4.133 0.172 0.199) 4.142 2.197 ( 0.357 0.486 -1.166) 1.313 2.329 ( -0.025 -0.243 -2.847) 2.858 2.380 ( -1.274 -0.452 0.742) 1.542 2.726 ( 0.343 0.221 0.359) 0.543 2.773 ( 0.460 0.009 0.621) 0.772 2.787 ( -1.058 0.013 -0.702) 1.270 2.799 ( -0.224 -0.321 0.942) 1.020 2.848 ( 1.517 0.118 -0.539) 1.614 2.942 ( -2.417 0.296 -0.698) 2.533 2.964 ( 1.659 0.213 -0.141) 1.678 2.974 ( 0.917 -0.080 -0.171) 0.936 3.026 ( 0.965 0.267 2.113) 2.338 3.045 ( 0.164 -0.882 1.091) 1.413 3.095 ( -1.093 0.480 1.821) 2.178 3.119 ( -0.628 -0.804 -0.040) 1.021 3.193 ( 0.787 0.043 0.145) 0.801 3.237 ( -0.115 0.103 -0.209) 0.260 3.311 ( -0.942 -0.256 0.543) 1.117 3.373 ( -0.556 0.031 -0.076) 0.562 3.490 ( 0.356 -0.303 -0.477) 0.668 3.499 ( 0.696 -0.753 -0.421) 1.108 3.538 ( -0.444 -0.182 -1.099) 1.199 3.544 ( -0.245 0.830 0.332) 0.927 3.580 ( -0.631 0.155 0.368) 0.747 3.585 ( 0.350 0.547 0.185) 0.675 3.619 ( 0.714 0.060 -0.048) 0.718 3.682 ( -0.192 0.141 -0.107) 0.262 3.727 ( 0.132 -0.260 0.407) 0.501 3.761 ( -0.347 -1.247 0.969) 1.617 3.767 ( -0.722 -0.162 0.094) 0.746 3.875 ( -1.147 -0.203 -1.118) 1.615 3.929 ( -0.218 0.786 0.137) 0.827 3.967 ( -0.365 -0.050 0.863) 0.938 4.027 ( -0.758 -1.472 -0.451) 1.716 4.107 ( -1.639 -0.866 -2.234) 2.903 4.206 ( -0.309 0.346 0.592) 0.752 4.210 ( -0.853 2.614 1.354) 3.065 4.670 ( -1.149 0.005 0.563) 1.279 4.686 ( -0.183 0.002 0.231) 0.295 4.718 ( -0.031 -0.529 -0.026) 0.530 4.721 ( 0.114 -0.628 -0.127) 0.651 4.795 ( 1.031 0.513 -0.504) 1.257 4.805 ( 1.022 -0.265 0.268) 1.090 4.869 ( -1.373 0.480 0.581) 1.566 4.982 ( 0.985 0.342 -0.122) 1.050 4.987 ( -1.798 0.342 -0.590) 1.923 5.045 ( 0.910 1.153 -0.055) 1.469 5.071 ( 1.172 -0.188 0.805) 1.434 5.121 ( 1.759 -0.071 -0.371) 1.799 ======================= Grid point 59 (30/33) ======================= q-point: (-0.40 0.20 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 2.929 -0.284 -0.942) 3.090 0.584 ( -1.395 2.614 4.013) 4.988 0.605 ( -1.644 2.839 -0.994) 3.429 0.640 ( -0.267 2.472 2.778) 3.728 0.682 ( 6.383 -4.487 -2.633) 8.235 0.748 ( -0.721 4.873 -3.173) 5.859 0.817 ( -3.818 -0.958 -0.289) 3.947 0.838 ( -4.959 0.153 -0.928) 5.048 0.894 ( -3.616 3.752 1.567) 5.441 0.911 ( 2.677 -2.452 2.573) 4.450 0.926 ( -0.504 2.070 0.518) 2.193 0.947 ( -1.905 -0.414 -1.887) 2.713 0.978 ( -1.275 -0.236 -0.106) 1.301 0.991 ( 1.503 -0.907 0.827) 1.941 1.004 ( 0.438 -1.086 -0.887) 1.469 1.052 ( 0.594 -2.070 -1.019) 2.382 1.081 ( 1.105 -0.988 -0.289) 1.510 1.104 ( -0.460 1.751 -1.258) 2.204 1.119 ( 0.541 1.910 -0.010) 1.985 1.129 ( -1.331 2.180 2.106) 3.311 1.161 ( 1.944 0.003 -0.790) 2.098 1.186 ( -2.254 0.698 1.040) 2.578 1.214 ( 0.160 -0.031 0.037) 0.167 1.226 ( 2.349 0.323 0.775) 2.494 1.251 ( 0.118 1.836 1.724) 2.521 1.265 ( 0.491 -0.736 -2.080) 2.261 1.294 ( -2.259 0.510 0.345) 2.341 1.334 ( -0.961 0.836 -0.144) 1.282 1.374 ( -1.100 0.504 -1.258) 1.746 1.396 ( 0.478 -0.609 -2.759) 2.865 1.419 ( 3.229 0.466 -1.338) 3.527 1.436 ( 1.527 -0.197 0.847) 1.757 1.447 ( 1.232 -1.224 -0.167) 1.744 1.468 ( 1.888 -1.333 -0.357) 2.338 1.506 ( 0.903 -0.232 3.533) 3.654 1.528 ( 3.118 -0.427 0.114) 3.149 1.539 ( -1.278 -0.806 3.001) 3.360 1.558 ( -0.774 -0.495 1.134) 1.459 1.587 ( -0.142 -0.152 0.437) 0.484 1.615 ( -1.166 0.312 -0.886) 1.497 1.630 ( -0.292 -1.626 -0.907) 1.885 1.650 ( 1.853 -0.854 -2.910) 3.554 1.652 ( -1.239 1.439 -2.050) 2.794 1.689 ( -1.278 0.502 -0.883) 1.632 1.724 ( 1.284 0.470 2.056) 2.469 1.730 ( 0.438 0.270 1.155) 1.264 1.744 ( 0.477 0.737 2.491) 2.642 1.772 ( -2.069 1.227 -1.381) 2.774 1.814 ( -0.672 1.140 -1.566) 2.050 1.835 ( -0.817 0.175 -5.224) 5.291 1.870 ( 0.518 0.380 1.146) 1.314 1.902 ( 1.191 -0.001 -1.315) 1.775 1.921 ( 0.703 -0.164 -0.160) 0.739 1.951 ( 1.301 0.895 -0.944) 1.840 1.958 ( -0.448 -0.396 0.717) 0.934 2.019 ( -3.724 -2.360 0.546) 4.443 2.026 ( 0.865 -0.891 4.939) 5.093 2.057 ( 2.677 0.071 1.854) 3.257 2.060 ( 0.838 -0.332 -0.221) 0.928 2.175 ( -1.772 0.349 -1.402) 2.287 2.321 ( 0.184 -0.837 -0.705) 1.110 2.366 ( -1.705 -0.901 -0.738) 2.065 2.733 ( 0.610 0.131 0.574) 0.848 2.765 ( -1.223 0.022 -0.532) 1.334 2.789 ( 0.819 0.060 0.820) 1.161 2.805 ( -0.327 -0.183 0.689) 0.785 2.866 ( 1.407 0.194 -0.011) 1.420 2.904 ( -1.434 0.191 -1.037) 1.779 2.985 ( 2.430 0.170 -1.474) 2.848 2.996 ( 2.452 0.011 -0.127) 2.455 3.037 ( -0.674 0.189 1.148) 1.345 3.057 ( -1.563 -0.278 0.622) 1.705 3.097 ( -0.452 0.346 3.214) 3.264 3.113 ( -0.536 -0.258 -0.944) 1.116 3.206 ( 0.961 0.291 0.600) 1.170 3.231 ( -0.188 0.265 -0.230) 0.398 3.317 ( 0.846 -0.954 0.020) 1.276 3.362 ( -1.273 -0.420 0.087) 1.344 3.498 ( 0.614 -0.409 -0.189) 0.762 3.516 ( 0.067 -0.906 -0.569) 1.072 3.530 ( 0.123 1.071 0.396) 1.148 3.535 ( 0.122 -0.418 -0.432) 0.613 3.573 ( -0.891 -0.202 0.646) 1.119 3.574 ( -0.300 0.785 -0.286) 0.887 3.629 ( 1.068 0.402 0.061) 1.143 3.667 ( -0.765 0.329 -1.014) 1.312 3.733 ( -0.123 0.148 0.706) 0.732 3.758 ( -0.251 0.017 -1.226) 1.251 3.777 ( -0.674 -0.790 1.924) 2.187 3.838 ( -2.229 -0.169 -2.537) 3.381 3.943 ( 0.962 -0.556 3.066) 3.261 3.978 ( 0.180 -0.531 1.071) 1.209 4.037 ( -0.194 -1.589 -0.779) 1.780 4.074 ( -2.682 -1.355 -1.720) 3.462 4.191 ( 0.073 1.033 2.034) 2.282 4.206 ( 0.659 -0.020 -1.176) 1.348 4.657 ( -1.004 0.078 0.972) 1.400 4.669 ( -0.505 0.437 -1.254) 1.421 4.733 ( -0.305 -0.970 1.824) 2.088 4.743 ( 0.807 -1.380 -1.215) 2.008 4.800 ( 1.542 0.785 -0.676) 1.858 4.841 ( -0.042 -1.558 1.554) 2.200 4.843 ( 0.652 1.870 1.131) 2.281 4.946 ( -1.928 -0.422 -2.320) 3.046 4.998 ( 1.195 0.689 0.494) 1.465 5.033 ( -0.403 1.078 -0.295) 1.188 5.091 ( 1.306 0.771 0.634) 1.643 5.122 ( 0.166 1.204 -0.785) 1.447 ======================= Grid point 60 (31/33) ======================= q-point: (-0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 2.591 4.270 -6.813) 8.448 0.488 ( -2.591 4.270 6.813) 8.448 0.618 ( -1.158 6.788 -3.969) 7.948 0.618 ( 1.158 6.788 3.969) 7.948 0.716 ( -7.697 -2.100 -3.593) 8.750 0.716 ( 7.697 -2.100 3.593) 8.750 0.782 ( -2.689 0.026 -1.613) 3.135 0.782 ( 2.689 0.026 1.613) 3.135 0.881 ( -2.763 -0.271 -3.476) 4.448 0.881 ( 2.763 -0.271 3.476) 4.448 0.917 ( -1.521 2.435 -1.791) 3.384 0.917 ( 1.521 2.435 1.791) 3.384 1.012 ( 0.980 -1.338 -0.648) 1.780 1.012 ( -0.980 -1.338 0.648) 1.780 1.037 ( -2.617 1.315 -1.617) 3.345 1.037 ( 2.617 1.315 1.617) 3.345 1.076 ( -2.523 0.282 -0.825) 2.669 1.076 ( 2.523 0.282 0.825) 2.669 1.115 ( 0.215 -0.070 -1.467) 1.484 1.115 ( -0.215 -0.070 1.467) 1.484 1.169 ( 0.024 -0.417 -3.337) 3.363 1.169 ( -0.024 -0.417 3.337) 3.363 1.243 ( 1.264 0.028 -1.830) 2.224 1.243 ( -1.264 0.028 1.830) 2.224 1.264 ( -1.522 0.812 -1.643) 2.383 1.264 ( 1.522 0.812 1.643) 2.383 1.291 ( -0.436 -1.703 -3.036) 3.508 1.291 ( 0.436 -1.703 3.036) 3.508 1.366 ( 0.290 0.201 -2.721) 2.744 1.366 ( -0.290 0.201 2.721) 2.744 1.444 ( 1.023 0.810 -0.773) 1.516 1.444 ( -1.023 0.810 0.773) 1.516 1.478 ( 0.625 0.211 -2.113) 2.214 1.478 ( -0.625 0.211 2.113) 2.214 1.525 ( 1.431 0.441 -1.104) 1.861 1.525 ( -1.431 0.441 1.104) 1.861 1.570 ( -0.227 -1.049 -2.576) 2.791 1.570 ( 0.227 -1.049 2.576) 2.791 1.597 ( 2.037 -0.914 -1.118) 2.497 1.597 ( -2.037 -0.914 1.118) 2.497 1.631 ( -1.516 -0.112 -0.004) 1.520 1.631 ( 1.516 -0.112 0.004) 1.520 1.665 ( -2.155 0.386 -0.359) 2.218 1.665 ( 2.155 0.386 0.359) 2.218 1.730 ( -0.234 0.159 -1.050) 1.088 1.730 ( 0.234 0.159 1.050) 1.088 1.769 ( -1.971 0.798 -2.468) 3.258 1.769 ( 1.971 0.798 2.468) 3.258 1.790 ( -1.326 -1.408 -2.995) 3.565 1.790 ( 1.326 -1.408 2.995) 3.565 1.887 ( -1.220 0.056 -0.392) 1.283 1.887 ( 1.220 0.056 0.392) 1.283 1.934 ( 0.840 1.039 -0.978) 1.656 1.934 ( -0.840 1.039 0.978) 1.656 1.993 ( -2.762 -1.107 0.524) 3.021 1.993 ( 2.762 -1.107 -0.524) 3.021 2.065 ( 0.406 -0.255 -1.401) 1.481 2.065 ( -0.406 -0.255 1.401) 1.481 2.116 ( -3.506 0.391 -2.100) 4.106 2.116 ( 3.506 0.391 2.100) 4.106 2.353 ( -0.072 -1.373 -2.533) 2.883 2.353 ( 0.072 -1.373 2.533) 2.883 2.747 ( -0.760 0.076 -0.606) 0.975 2.747 ( 0.760 0.076 0.606) 0.975 2.801 ( -0.556 0.091 -0.114) 0.575 2.801 ( 0.556 0.091 0.114) 0.575 2.880 ( -0.982 0.252 -0.595) 1.176 2.880 ( 0.982 0.252 0.595) 1.176 3.014 ( 2.411 -0.061 -1.711) 2.957 3.014 ( -2.411 -0.061 1.711) 2.957 3.029 ( -0.101 0.348 -0.558) 0.665 3.029 ( 0.101 0.348 0.558) 0.665 3.102 ( 0.238 0.384 -1.339) 1.414 3.102 ( -0.238 0.384 1.339) 1.414 3.217 ( -0.630 0.415 -0.650) 0.996 3.217 ( 0.630 0.415 0.650) 0.996 3.353 ( 0.195 -1.126 -0.215) 1.163 3.353 ( -0.195 -1.126 0.215) 1.163 3.507 ( -0.323 0.809 -0.292) 0.919 3.507 ( 0.323 0.809 0.292) 0.919 3.535 ( 0.278 -0.784 -0.662) 1.064 3.535 ( -0.278 -0.784 0.662) 1.064 3.570 ( 0.505 -0.122 -0.451) 0.688 3.570 ( -0.505 -0.122 0.451) 0.688 3.643 ( -0.965 0.103 -0.910) 1.330 3.643 ( 0.965 0.103 0.910) 1.330 3.735 ( -0.181 0.929 -1.962) 2.179 3.735 ( 0.181 0.929 1.962) 2.179 3.799 ( -0.585 -0.078 -2.572) 2.638 3.799 ( 0.585 -0.078 2.572) 2.638 3.982 ( -1.535 -0.270 -0.845) 1.773 3.982 ( 1.535 -0.270 0.845) 1.773 4.060 ( -1.396 -1.457 -1.207) 2.352 4.060 ( 1.396 -1.457 1.207) 2.352 4.210 ( 0.490 -1.688 -2.530) 3.081 4.210 ( -0.490 -1.688 2.530) 3.081 4.654 ( 0.226 0.231 -0.991) 1.043 4.654 ( -0.226 0.231 0.991) 1.043 4.755 ( 0.501 -1.066 -2.334) 2.615 4.755 ( -0.501 -1.066 2.334) 2.615 4.806 ( 1.165 1.345 -2.134) 2.779 4.806 ( -1.165 1.345 2.134) 2.779 4.911 ( -2.526 -1.726 -2.718) 4.093 4.911 ( 2.526 -1.726 2.718) 4.093 5.005 ( -0.899 0.868 -0.362) 1.301 5.005 ( 0.899 0.868 0.362) 1.301 5.094 ( -0.575 1.517 -0.548) 1.713 5.094 ( 0.575 1.517 0.548) 1.713 ======================= Grid point 64 (32/33) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 5.649 0.000 -3.267) 6.525 0.573 ( 10.113 0.000 -4.076) 10.903 0.635 ( -0.546 -0.000 5.960) 5.985 0.670 ( -2.727 -0.000 -4.904) 5.611 0.679 ( 0.383 0.000 6.731) 6.742 0.777 ( -2.891 -0.000 -1.703) 3.355 0.826 ( -5.743 -0.000 0.402) 5.757 0.828 ( -2.539 -0.000 -0.960) 2.715 0.860 ( 2.380 0.000 4.006) 4.660 0.895 ( 0.629 0.000 4.087) 4.135 0.944 ( -2.633 -0.000 -2.870) 3.895 0.951 ( -0.378 -0.000 2.660) 2.687 0.967 ( 0.938 0.000 -4.122) 4.228 0.997 ( -1.572 -0.000 -1.436) 2.129 1.018 ( -0.220 -0.000 -0.588) 0.628 1.053 ( -0.285 -0.000 0.260) 0.386 1.068 ( 0.896 0.000 0.353) 0.963 1.113 ( 1.212 0.000 2.255) 2.560 1.138 ( -0.497 -0.000 -0.904) 1.032 1.148 ( -0.046 -0.000 -2.650) 2.650 1.159 ( -0.265 -0.000 -0.556) 0.616 1.166 ( -2.628 -0.000 1.320) 2.941 1.218 ( -1.449 -0.000 -2.581) 2.960 1.259 ( 3.294 0.000 -2.206) 3.964 1.264 ( 0.307 0.000 2.327) 2.347 1.293 ( -0.269 -0.000 -2.856) 2.869 1.343 ( 1.495 0.000 -2.593) 2.993 1.354 ( -0.666 -0.000 0.460) 0.810 1.392 ( -0.559 -0.000 0.822) 0.994 1.399 ( 0.948 0.000 0.959) 1.349 1.401 ( -0.907 -0.000 1.614) 1.852 1.411 ( 3.445 0.000 -4.184) 5.420 1.427 ( 2.316 0.000 1.480) 2.748 1.442 ( 1.721 0.000 1.917) 2.577 1.476 ( 3.316 0.000 -1.398) 3.599 1.530 ( -0.224 -0.000 2.494) 2.504 1.553 ( 2.072 0.000 1.545) 2.585 1.554 ( -1.407 -0.000 6.184) 6.341 1.579 ( 0.706 0.000 0.256) 0.751 1.608 ( 0.524 0.000 -1.032) 1.158 1.628 ( -2.362 -0.000 -0.590) 2.435 1.642 ( 0.467 0.000 -2.167) 2.217 1.659 ( -1.242 -0.000 -4.257) 4.434 1.715 ( -2.303 -0.000 0.128) 2.307 1.721 ( 0.044 0.000 3.307) 3.307 1.728 ( 2.810 0.000 0.208) 2.817 1.761 ( -1.064 -0.000 2.598) 2.807 1.798 ( -1.643 -0.000 -3.178) 3.577 1.806 ( 0.088 0.000 -0.512) 0.519 1.868 ( -0.639 -0.000 -0.931) 1.129 1.878 ( 0.432 0.000 -5.037) 5.056 1.905 ( 1.533 0.000 -0.764) 1.713 1.930 ( -0.261 -0.000 0.113) 0.284 1.939 ( -0.703 -0.000 -0.368) 0.794 1.948 ( 0.131 0.000 2.203) 2.207 1.971 ( 0.629 0.000 0.811) 1.026 2.015 ( -3.082 -0.000 4.360) 5.339 2.052 ( 0.296 0.000 -0.928) 0.974 2.063 ( 3.882 0.000 2.313) 4.519 2.180 ( -1.854 -0.000 -1.714) 2.525 2.310 ( 0.765 0.000 -2.672) 2.779 2.353 ( -2.607 -0.000 0.363) 2.632 2.735 ( 0.430 0.000 0.397) 0.585 2.765 ( -1.308 -0.000 -0.436) 1.379 2.791 ( 0.868 0.000 0.873) 1.231 2.801 ( 0.041 0.000 0.430) 0.432 2.868 ( 1.348 0.000 -0.071) 1.350 2.908 ( -1.718 -0.000 -0.824) 1.905 2.990 ( 2.247 0.000 -1.246) 2.570 2.995 ( 2.510 0.000 0.010) 2.510 3.043 ( -0.460 -0.000 1.385) 1.459 3.047 ( -1.525 -0.000 1.056) 1.855 3.100 ( -1.136 -0.000 3.950) 4.110 3.106 ( 0.086 0.000 -0.994) 0.998 3.210 ( 1.255 0.000 0.323) 1.296 3.235 ( -0.152 -0.000 0.087) 0.175 3.304 ( 0.083 0.000 0.651) 0.656 3.357 ( -1.532 -0.000 -0.523) 1.619 3.490 ( 0.474 0.000 -0.456) 0.658 3.499 ( 0.458 0.000 -1.001) 1.101 3.526 ( 0.355 0.000 -0.633) 0.725 3.551 ( -0.430 -0.000 0.191) 0.471 3.568 ( -0.692 -0.000 0.796) 1.054 3.592 ( -0.351 -0.000 -0.016) 0.352 3.637 ( 1.426 0.000 0.012) 1.426 3.673 ( -0.638 -0.000 -0.901) 1.105 3.730 ( 0.021 0.000 0.472) 0.472 3.748 ( -0.720 -0.000 -0.167) 0.739 3.764 ( -0.300 -0.000 2.085) 2.107 3.834 ( -2.396 -0.000 -2.285) 3.311 3.940 ( 0.132 0.000 2.441) 2.445 3.983 ( 1.011 0.000 1.361) 1.696 3.993 ( -0.763 -0.000 -2.145) 2.276 4.054 ( -2.373 -0.000 -2.178) 3.221 4.212 ( 0.446 0.000 -0.134) 0.465 4.220 ( -1.070 -0.000 1.334) 1.710 4.659 ( -1.190 -0.000 1.613) 2.004 4.676 ( -0.388 -0.000 -1.592) 1.639 4.718 ( -0.422 -0.000 1.471) 1.531 4.721 ( 0.777 0.000 -0.856) 1.156 4.812 ( 2.036 0.000 -2.463) 3.195 4.816 ( -0.204 -0.000 2.538) 2.546 4.871 ( 0.274 0.000 1.486) 1.511 4.947 ( -2.178 -0.000 -2.210) 3.103 5.010 ( 1.583 0.000 0.725) 1.741 5.052 ( -0.683 -0.000 -0.049) 0.685 5.103 ( 1.797 0.000 0.884) 2.003 5.137 ( 0.751 0.000 -0.915) 1.184 ======================= Grid point 65 (33/33) ======================= q-point: (-0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -0.782 1.395 -5.178) 5.419 0.567 ( 0.782 1.395 5.178) 5.419 0.688 ( -6.038 0.870 -3.844) 7.210 0.688 ( 6.038 0.870 3.844) 7.210 0.726 ( 2.915 -0.450 -3.487) 4.567 0.726 ( -2.915 -0.450 3.487) 4.567 0.761 ( -0.856 -0.117 -3.612) 3.714 0.761 ( 0.856 -0.117 3.612) 3.714 0.911 ( -1.160 -1.283 -0.524) 1.808 0.911 ( 1.160 -1.283 0.524) 1.808 0.933 ( -0.527 0.925 -2.868) 3.059 0.933 ( 0.527 0.925 2.868) 3.059 0.962 ( 1.308 0.092 -2.673) 2.977 0.962 ( -1.308 0.092 2.673) 2.977 1.040 ( 0.132 -0.138 -0.874) 0.894 1.040 ( -0.132 -0.138 0.874) 0.894 1.083 ( -1.460 0.314 -1.719) 2.277 1.083 ( 1.460 0.314 1.719) 2.277 1.150 ( 1.501 0.274 -1.031) 1.841 1.150 ( -1.501 0.274 1.031) 1.841 1.161 ( 0.878 -0.714 -1.538) 1.910 1.161 ( -0.878 -0.714 1.538) 1.910 1.223 ( -3.135 -0.181 0.083) 3.141 1.223 ( 3.135 -0.181 -0.083) 3.141 1.271 ( 0.130 1.243 -1.950) 2.316 1.271 ( -0.130 1.243 1.950) 2.316 1.333 ( -0.582 2.514 -0.595) 2.648 1.333 ( 0.582 2.514 0.595) 2.648 1.382 ( 0.556 0.858 -3.107) 3.271 1.382 ( -0.556 0.858 3.107) 3.271 1.440 ( 0.399 -1.959 -1.419) 2.451 1.440 ( -0.399 -1.959 1.419) 2.451 1.461 ( 1.282 -0.550 -2.689) 3.029 1.461 ( -1.282 -0.550 2.689) 3.029 1.527 ( 1.448 -0.506 -2.286) 2.753 1.527 ( -1.448 -0.506 2.286) 2.753 1.561 ( 0.155 0.477 -1.176) 1.278 1.561 ( -0.155 0.477 1.176) 1.278 1.594 ( -0.814 1.241 -2.415) 2.834 1.594 ( 0.814 1.241 2.415) 2.834 1.627 ( -0.632 -0.118 -3.387) 3.448 1.627 ( 0.632 -0.118 3.387) 3.448 1.655 ( -2.012 -0.736 -1.813) 2.806 1.655 ( 2.012 -0.736 1.813) 2.806 1.750 ( -0.562 0.350 -2.991) 3.063 1.750 ( 0.562 0.350 2.991) 3.063 1.772 ( -1.955 0.314 -1.200) 2.315 1.772 ( 1.955 0.314 1.200) 2.315 1.807 ( -1.303 0.912 -3.442) 3.791 1.807 ( 1.303 0.912 3.442) 3.791 1.893 ( -1.122 0.654 -1.199) 1.768 1.893 ( 1.122 0.654 1.199) 1.768 1.938 ( -2.154 -1.239 0.051) 2.486 1.938 ( 2.154 -1.239 -0.051) 2.486 1.962 ( -0.557 -0.348 -0.605) 0.893 1.962 ( 0.557 -0.348 0.605) 0.893 2.045 ( -0.056 -0.765 -3.134) 3.227 2.045 ( 0.056 -0.765 3.134) 3.227 2.129 ( -3.442 0.243 -1.964) 3.971 2.129 ( 3.442 0.243 1.964) 3.971 2.323 ( 0.127 -0.623 -1.322) 1.467 2.323 ( -0.127 -0.623 1.322) 1.467 2.747 ( -0.767 -0.032 -0.593) 0.970 2.747 ( 0.767 -0.032 0.593) 0.970 2.802 ( -0.369 -0.017 -0.021) 0.370 2.802 ( 0.369 -0.017 0.021) 0.370 2.885 ( -1.046 0.073 -0.432) 1.134 2.885 ( 1.046 0.073 0.432) 1.134 3.014 ( 2.442 0.097 -2.181) 3.276 3.014 ( -2.442 0.097 2.181) 3.276 3.035 ( 1.548 -0.008 -1.107) 1.904 3.035 ( -1.548 -0.008 1.107) 1.904 3.105 ( 0.927 -0.065 -1.680) 1.920 3.105 ( -0.927 -0.065 1.680) 1.920 3.227 ( -0.881 0.215 -0.185) 0.925 3.227 ( 0.881 0.215 0.185) 0.925 3.329 ( -1.818 -0.529 -0.926) 2.107 3.329 ( 1.818 -0.529 0.926) 2.107 3.498 ( -0.322 -0.579 -0.265) 0.714 3.498 ( 0.322 -0.579 0.265) 0.714 3.538 ( -0.491 -0.078 -0.115) 0.511 3.538 ( 0.491 -0.078 0.115) 0.511 3.574 ( -0.718 0.638 -0.635) 1.152 3.574 ( 0.718 0.638 0.635) 1.152 3.654 ( -1.050 0.416 -0.492) 1.232 3.654 ( 1.050 0.416 0.492) 1.232 3.739 ( -0.448 -0.383 -0.891) 1.068 3.739 ( 0.448 -0.383 0.891) 1.068 3.791 ( -1.329 -0.346 -2.571) 2.914 3.791 ( 1.329 -0.346 2.571) 2.914 3.969 ( -0.470 -0.402 -2.921) 2.985 3.969 ( 0.470 -0.402 2.921) 2.985 4.019 ( -1.536 -1.022 -1.160) 2.179 4.019 ( 1.536 -1.022 1.160) 2.179 4.211 ( 0.555 0.697 -1.095) 1.411 4.211 ( -0.555 0.697 1.095) 1.411 4.660 ( 0.211 0.172 -1.788) 1.808 4.660 ( -0.211 0.172 1.788) 1.808 4.727 ( 0.545 -0.792 -1.557) 1.830 4.727 ( -0.545 -0.792 1.557) 1.830 4.821 ( 1.607 -0.056 -2.591) 3.049 4.821 ( -1.607 -0.056 2.591) 3.049 4.899 ( -2.179 0.380 -2.354) 3.231 4.899 ( 2.179 0.380 2.354) 3.231 5.030 ( -1.243 0.731 -0.534) 1.538 5.030 ( 1.243 0.731 0.534) 1.538 5.124 ( -0.836 0.672 -1.085) 1.526 5.124 ( 0.836 0.672 1.085) 1.526 =================== 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 3/10800 10.0 6.312 4.925 6.074 0.000 0.255 0.000 3/10800 20.0 1.968 1.461 1.893 0.000 0.035 0.000 3/10800 30.0 1.153 0.833 1.123 0.000 0.015 0.000 3/10800 40.0 0.824 0.586 0.808 0.000 0.009 0.000 3/10800 50.0 0.645 0.455 0.635 0.000 0.007 0.000 3/10800 60.0 0.532 0.372 0.525 0.000 0.006 0.000 3/10800 70.0 0.453 0.316 0.448 0.000 0.005 0.000 3/10800 80.0 0.395 0.275 0.391 0.000 0.005 0.000 3/10800 90.0 0.351 0.244 0.348 0.000 0.004 0.000 3/10800 100.0 0.315 0.219 0.313 0.000 0.004 0.000 3/10800 110.0 0.287 0.199 0.284 0.000 0.004 0.000 3/10800 120.0 0.263 0.182 0.261 0.000 0.003 0.000 3/10800 130.0 0.243 0.168 0.241 0.000 0.003 0.000 3/10800 140.0 0.225 0.156 0.224 0.000 0.003 0.000 3/10800 150.0 0.210 0.145 0.209 0.000 0.003 0.000 3/10800 160.0 0.197 0.136 0.196 0.000 0.003 0.000 3/10800 170.0 0.186 0.128 0.184 0.000 0.002 0.000 3/10800 180.0 0.175 0.121 0.174 0.000 0.002 0.000 3/10800 190.0 0.166 0.115 0.165 0.000 0.002 0.000 3/10800 200.0 0.158 0.109 0.157 0.000 0.002 0.000 3/10800 210.0 0.150 0.104 0.149 0.000 0.002 0.000 3/10800 220.0 0.144 0.099 0.143 0.000 0.002 0.000 3/10800 230.0 0.137 0.095 0.136 0.000 0.002 0.000 3/10800 240.0 0.132 0.091 0.131 0.000 0.002 0.000 3/10800 250.0 0.126 0.087 0.126 0.000 0.002 0.000 3/10800 260.0 0.121 0.084 0.121 0.000 0.002 0.000 3/10800 270.0 0.117 0.081 0.116 0.000 0.002 0.000 3/10800 280.0 0.113 0.078 0.112 0.000 0.002 0.000 3/10800 290.0 0.109 0.075 0.108 0.000 0.001 0.000 3/10800 300.0 0.105 0.073 0.105 0.000 0.001 0.000 3/10800 310.0 0.102 0.070 0.101 0.000 0.001 0.000 3/10800 320.0 0.099 0.068 0.098 0.000 0.001 0.000 3/10800 330.0 0.096 0.066 0.095 0.000 0.001 0.000 3/10800 340.0 0.093 0.064 0.092 0.000 0.001 0.000 3/10800 350.0 0.090 0.062 0.090 0.000 0.001 0.000 3/10800 360.0 0.088 0.060 0.087 0.000 0.001 0.000 3/10800 370.0 0.085 0.059 0.085 0.000 0.001 0.000 3/10800 380.0 0.083 0.057 0.083 0.000 0.001 0.000 3/10800 390.0 0.081 0.056 0.081 0.000 0.001 0.000 3/10800 400.0 0.079 0.054 0.079 0.000 0.001 0.000 3/10800 410.0 0.077 0.053 0.077 0.000 0.001 0.000 3/10800 420.0 0.075 0.052 0.075 0.000 0.001 0.000 3/10800 430.0 0.074 0.051 0.073 0.000 0.001 0.000 3/10800 440.0 0.072 0.049 0.072 0.000 0.001 0.000 3/10800 450.0 0.070 0.048 0.070 0.000 0.001 0.000 3/10800 460.0 0.069 0.047 0.068 0.000 0.001 0.000 3/10800 470.0 0.067 0.046 0.067 0.000 0.001 0.000 3/10800 480.0 0.066 0.045 0.066 0.000 0.001 0.000 3/10800 490.0 0.065 0.044 0.064 0.000 0.001 0.000 3/10800 500.0 0.063 0.044 0.063 0.000 0.001 0.000 3/10800 510.0 0.062 0.043 0.062 0.000 0.001 0.000 3/10800 520.0 0.061 0.042 0.061 0.000 0.001 0.000 3/10800 530.0 0.060 0.041 0.059 0.000 0.001 0.000 3/10800 540.0 0.059 0.040 0.058 0.000 0.001 0.000 3/10800 550.0 0.058 0.040 0.057 0.000 0.001 0.000 3/10800 560.0 0.057 0.039 0.056 0.000 0.001 0.000 3/10800 570.0 0.056 0.038 0.055 0.000 0.001 0.000 3/10800 580.0 0.055 0.038 0.054 0.000 0.001 0.000 3/10800 590.0 0.054 0.037 0.053 0.000 0.001 0.000 3/10800 600.0 0.053 0.036 0.052 0.000 0.001 0.000 3/10800 610.0 0.052 0.036 0.052 0.000 0.001 0.000 3/10800 620.0 0.051 0.035 0.051 0.000 0.001 0.000 3/10800 630.0 0.050 0.035 0.050 0.000 0.001 0.000 3/10800 640.0 0.049 0.034 0.049 0.000 0.001 0.000 3/10800 650.0 0.049 0.033 0.048 0.000 0.001 0.000 3/10800 660.0 0.048 0.033 0.048 0.000 0.001 0.000 3/10800 670.0 0.047 0.032 0.047 0.000 0.001 0.000 3/10800 680.0 0.047 0.032 0.046 0.000 0.001 0.000 3/10800 690.0 0.046 0.032 0.046 0.000 0.001 0.000 3/10800 700.0 0.045 0.031 0.045 0.000 0.001 0.000 3/10800 710.0 0.045 0.031 0.044 0.000 0.001 0.000 3/10800 720.0 0.044 0.030 0.044 0.000 0.001 0.000 3/10800 730.0 0.043 0.030 0.043 0.000 0.001 0.000 3/10800 740.0 0.043 0.029 0.043 0.000 0.001 0.000 3/10800 750.0 0.042 0.029 0.042 0.000 0.001 0.000 3/10800 760.0 0.042 0.029 0.041 0.000 0.001 0.000 3/10800 770.0 0.041 0.028 0.041 0.000 0.001 0.000 3/10800 780.0 0.041 0.028 0.040 0.000 0.001 0.000 3/10800 790.0 0.040 0.028 0.040 0.000 0.001 0.000 3/10800 800.0 0.040 0.027 0.039 0.000 0.001 0.000 3/10800 810.0 0.039 0.027 0.039 0.000 0.001 0.000 3/10800 820.0 0.039 0.027 0.038 0.000 0.001 0.000 3/10800 830.0 0.038 0.026 0.038 0.000 0.001 0.000 3/10800 840.0 0.038 0.026 0.038 0.000 0.001 0.000 3/10800 850.0 0.037 0.026 0.037 0.000 0.001 0.000 3/10800 860.0 0.037 0.025 0.037 0.000 0.001 0.000 3/10800 870.0 0.036 0.025 0.036 0.000 0.001 0.000 3/10800 880.0 0.036 0.025 0.036 0.000 0.000 0.000 3/10800 890.0 0.036 0.024 0.035 0.000 0.000 0.000 3/10800 900.0 0.035 0.024 0.035 0.000 0.000 0.000 3/10800 910.0 0.035 0.024 0.035 0.000 0.000 0.000 3/10800 920.0 0.034 0.024 0.034 0.000 0.000 0.000 3/10800 930.0 0.034 0.023 0.034 0.000 0.000 0.000 3/10800 940.0 0.034 0.023 0.034 0.000 0.000 0.000 3/10800 950.0 0.033 0.023 0.033 0.000 0.000 0.000 3/10800 960.0 0.033 0.023 0.033 0.000 0.000 0.000 3/10800 970.0 0.033 0.022 0.032 0.000 0.000 0.000 3/10800 980.0 0.032 0.022 0.032 0.000 0.000 0.000 3/10800 990.0 0.032 0.022 0.032 0.000 0.000 0.000 3/10800 1000.0 0.032 0.022 0.032 0.000 0.000 0.000 3/10800 Thermal conductivity related properties were written into "kappa-m554.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:35:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|