----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 11:23:49]------------------------- 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 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.012936591406625 0.000000000000000 0.000000000000000 b -4.506468295703312 7.805432050856464 0.000000000000000 c 0.000000000000000 0.000000000000000 3.155486740000000 Atomic positions (fractional): *1 Mg 0.34289186711590 0.96742538084110 0.25000000000000 24.305 2 Mg 0.96742538084110 0.62453351372520 0.75000000000000 24.305 3 Mg 0.03257461915890 0.37546648627480 0.25000000000000 24.305 4 Mg 0.65710813288410 0.03257461915890 0.75000000000000 24.305 5 Mg 0.37546648627480 0.34289186711590 0.75000000000000 24.305 6 Mg 0.62453351372520 0.65710813288410 0.25000000000000 24.305 *7 B 0.33333333333333 0.66666666666667 0.75000000000000 10.811 8 B 0.66666666666667 0.33333333333333 0.25000000000000 10.811 *9 H 0.83196777261618 0.00434624359397 0.25000000000000 1.008 10 H 0.99565375640603 0.82762152902221 0.25000000000000 1.008 11 H 0.00434624359397 0.17237847097779 0.75000000000000 1.008 12 H 0.82762152902221 0.83196777261618 0.75000000000000 1.008 13 H 0.17237847097779 0.16803222738382 0.25000000000000 1.008 14 H 0.16803222738382 0.99565375640603 0.75000000000000 1.008 *15 O 0.15660248592362 0.55500973421774 0.75000000000000 15.999 16 O 0.55500973421774 0.39840724829412 0.25000000000000 15.999 *17 O 0.79539729603527 0.71088282722084 0.75000000000000 15.999 18 O 0.71088282722084 0.91548553118557 0.25000000000000 15.999 19 O 0.44499026578226 0.60159275170588 0.75000000000000 15.999 20 O 0.39840724829412 0.84339751407638 0.75000000000000 15.999 21 O 0.91548553118557 0.20460270396472 0.75000000000000 15.999 22 O 0.60159275170588 0.15660248592362 0.25000000000000 15.999 23 O 0.28911717277916 0.08451446881443 0.75000000000000 15.999 24 O 0.20460270396472 0.28911717277916 0.25000000000000 15.999 25 O 0.84339751407638 0.44499026578226 0.25000000000000 15.999 26 O 0.08451446881443 0.79539729603527 0.25000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.012936591406625 0.000000000000000 0.000000000000000 b -4.506468295703312 7.805432050856464 0.000000000000000 c 0.000000000000000 0.000000000000000 3.155486740000000 Atomic positions (fractional): *1 Mg 0.34289186711590 0.96742538084110 0.25000000000000 24.305 > 1 2 Mg 0.96742538084110 0.62453351372520 0.75000000000000 24.305 > 2 3 Mg 0.03257461915890 0.37546648627480 0.25000000000000 24.305 > 3 4 Mg 0.65710813288410 0.03257461915890 0.75000000000000 24.305 > 4 5 Mg 0.37546648627480 0.34289186711590 0.75000000000000 24.305 > 5 6 Mg 0.62453351372520 0.65710813288410 0.25000000000000 24.305 > 6 *7 B 0.33333333333333 0.66666666666667 0.75000000000000 10.811 > 7 8 B 0.66666666666667 0.33333333333333 0.25000000000000 10.811 > 8 *9 H 0.83196777261618 0.00434624359397 0.25000000000000 1.008 > 9 10 H 0.99565375640603 0.82762152902221 0.25000000000000 1.008 > 10 11 H 0.00434624359397 0.17237847097779 0.75000000000000 1.008 > 11 12 H 0.82762152902221 0.83196777261618 0.75000000000000 1.008 > 12 13 H 0.17237847097779 0.16803222738382 0.25000000000000 1.008 > 13 14 H 0.16803222738382 0.99565375640603 0.75000000000000 1.008 > 14 *15 O 0.15660248592362 0.55500973421774 0.75000000000000 15.999 > 15 16 O 0.55500973421774 0.39840724829412 0.25000000000000 15.999 > 16 *17 O 0.79539729603527 0.71088282722084 0.75000000000000 15.999 > 17 18 O 0.71088282722084 0.91548553118557 0.25000000000000 15.999 > 18 19 O 0.44499026578226 0.60159275170588 0.75000000000000 15.999 > 19 20 O 0.39840724829412 0.84339751407638 0.75000000000000 15.999 > 20 21 O 0.91548553118557 0.20460270396472 0.75000000000000 15.999 > 21 22 O 0.60159275170588 0.15660248592362 0.25000000000000 15.999 > 22 23 O 0.28911717277916 0.08451446881443 0.75000000000000 15.999 > 23 24 O 0.20460270396472 0.28911717277916 0.25000000000000 15.999 > 24 25 O 0.84339751407638 0.44499026578226 0.25000000000000 15.999 > 25 26 O 0.08451446881443 0.79539729603527 0.25000000000000 15.999 > 26 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.012936591406625 0.000000000000000 0.000000000000000 b -4.506468295703312 7.805432050856464 0.000000000000000 c 0.000000000000000 0.000000000000000 9.466460220000000 Atomic positions (fractional): *1 Mg 0.34289186711590 0.96742538084110 0.08333333333333 24.305 > 1 2 Mg 0.34289186711590 0.96742538084110 0.41666666666667 24.305 > 1 3 Mg 0.34289186711590 0.96742538084110 0.75000000000000 24.305 > 1 4 Mg 0.96742538084110 0.62453351372520 0.25000000000000 24.305 > 2 5 Mg 0.96742538084110 0.62453351372520 0.58333333333333 24.305 > 2 6 Mg 0.96742538084110 0.62453351372520 0.91666666666667 24.305 > 2 7 Mg 0.03257461915890 0.37546648627480 0.08333333333333 24.305 > 3 8 Mg 0.03257461915890 0.37546648627480 0.41666666666667 24.305 > 3 9 Mg 0.03257461915890 0.37546648627480 0.75000000000000 24.305 > 3 10 Mg 0.65710813288410 0.03257461915890 0.25000000000000 24.305 > 4 11 Mg 0.65710813288410 0.03257461915890 0.58333333333333 24.305 > 4 12 Mg 0.65710813288410 0.03257461915890 0.91666666666667 24.305 > 4 13 Mg 0.37546648627480 0.34289186711590 0.25000000000000 24.305 > 5 14 Mg 0.37546648627480 0.34289186711590 0.58333333333333 24.305 > 5 15 Mg 0.37546648627480 0.34289186711590 0.91666666666667 24.305 > 5 16 Mg 0.62453351372520 0.65710813288410 0.08333333333333 24.305 > 6 17 Mg 0.62453351372520 0.65710813288410 0.41666666666667 24.305 > 6 18 Mg 0.62453351372520 0.65710813288410 0.75000000000000 24.305 > 6 *19 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 > 7 20 B 0.33333333333333 0.66666666666667 0.58333333333333 10.811 > 7 21 B 0.33333333333333 0.66666666666667 0.91666666666667 10.811 > 7 22 B 0.66666666666667 0.33333333333333 0.08333333333333 10.811 > 8 23 B 0.66666666666667 0.33333333333333 0.41666666666667 10.811 > 8 24 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 > 8 *25 H 0.83196777261618 0.00434624359397 0.08333333333333 1.008 > 9 26 H 0.83196777261618 0.00434624359397 0.41666666666667 1.008 > 9 27 H 0.83196777261618 0.00434624359397 0.75000000000000 1.008 > 9 28 H 0.99565375640603 0.82762152902221 0.08333333333333 1.008 > 10 29 H 0.99565375640603 0.82762152902221 0.41666666666667 1.008 > 10 30 H 0.99565375640603 0.82762152902221 0.75000000000000 1.008 > 10 31 H 0.00434624359397 0.17237847097779 0.25000000000000 1.008 > 11 32 H 0.00434624359397 0.17237847097779 0.58333333333333 1.008 > 11 33 H 0.00434624359397 0.17237847097779 0.91666666666667 1.008 > 11 34 H 0.82762152902221 0.83196777261618 0.25000000000000 1.008 > 12 35 H 0.82762152902221 0.83196777261618 0.58333333333333 1.008 > 12 36 H 0.82762152902221 0.83196777261618 0.91666666666667 1.008 > 12 37 H 0.17237847097779 0.16803222738382 0.08333333333333 1.008 > 13 38 H 0.17237847097779 0.16803222738382 0.41666666666667 1.008 > 13 39 H 0.17237847097779 0.16803222738382 0.75000000000000 1.008 > 13 40 H 0.16803222738382 0.99565375640603 0.25000000000000 1.008 > 14 41 H 0.16803222738382 0.99565375640603 0.58333333333333 1.008 > 14 42 H 0.16803222738382 0.99565375640603 0.91666666666667 1.008 > 14 *43 O 0.15660248592362 0.55500973421774 0.25000000000000 15.999 > 15 44 O 0.15660248592362 0.55500973421774 0.58333333333333 15.999 > 15 45 O 0.15660248592362 0.55500973421774 0.91666666666667 15.999 > 15 46 O 0.55500973421774 0.39840724829412 0.08333333333333 15.999 > 16 47 O 0.55500973421774 0.39840724829412 0.41666666666667 15.999 > 16 48 O 0.55500973421774 0.39840724829412 0.75000000000000 15.999 > 16 *49 O 0.79539729603527 0.71088282722084 0.25000000000000 15.999 > 17 50 O 0.79539729603527 0.71088282722084 0.58333333333333 15.999 > 17 51 O 0.79539729603527 0.71088282722084 0.91666666666667 15.999 > 17 52 O 0.71088282722084 0.91548553118557 0.08333333333333 15.999 > 18 53 O 0.71088282722084 0.91548553118557 0.41666666666667 15.999 > 18 54 O 0.71088282722084 0.91548553118557 0.75000000000000 15.999 > 18 55 O 0.44499026578226 0.60159275170588 0.25000000000000 15.999 > 19 56 O 0.44499026578226 0.60159275170588 0.58333333333333 15.999 > 19 57 O 0.44499026578226 0.60159275170588 0.91666666666667 15.999 > 19 58 O 0.39840724829412 0.84339751407638 0.25000000000000 15.999 > 20 59 O 0.39840724829412 0.84339751407638 0.58333333333333 15.999 > 20 60 O 0.39840724829412 0.84339751407638 0.91666666666667 15.999 > 20 61 O 0.91548553118557 0.20460270396472 0.25000000000000 15.999 > 21 62 O 0.91548553118557 0.20460270396472 0.58333333333333 15.999 > 21 63 O 0.91548553118557 0.20460270396472 0.91666666666667 15.999 > 21 64 O 0.60159275170588 0.15660248592362 0.08333333333333 15.999 > 22 65 O 0.60159275170588 0.15660248592362 0.41666666666667 15.999 > 22 66 O 0.60159275170588 0.15660248592362 0.75000000000000 15.999 > 22 67 O 0.28911717277916 0.08451446881443 0.25000000000000 15.999 > 23 68 O 0.28911717277916 0.08451446881443 0.58333333333333 15.999 > 23 69 O 0.28911717277916 0.08451446881443 0.91666666666667 15.999 > 23 70 O 0.20460270396472 0.28911717277916 0.08333333333333 15.999 > 24 71 O 0.20460270396472 0.28911717277916 0.41666666666667 15.999 > 24 72 O 0.20460270396472 0.28911717277916 0.75000000000000 15.999 > 24 73 O 0.84339751407638 0.44499026578226 0.08333333333333 15.999 > 25 74 O 0.84339751407638 0.44499026578226 0.41666666666667 15.999 > 25 75 O 0.84339751407638 0.44499026578226 0.75000000000000 15.999 > 25 76 O 0.08451446881443 0.79539729603527 0.08333333333333 15.999 > 26 77 O 0.08451446881443 0.79539729603527 0.41666666666667 15.999 > 26 78 O 0.08451446881443 0.79539729603527 0.75000000000000 15.999 > 26 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8380285 -0.0000003 0.0000000 0.0000003 2.8380285 0.0000000 0.0000000 0.0000000 2.7453918 -------------------------- Born effective charges -------------------------- 1 Mg 2.0309543 -0.0022069 0.0000000 -0.0290599 2.0857485 0.0000000 0.0000000 0.0000000 2.0641746 2 Mg 2.0585111 0.0449698 0.0000000 0.0181168 2.0581918 0.0000000 0.0000000 0.0000000 2.0641746 3 Mg 2.0585111 0.0449698 0.0000000 0.0181168 2.0581918 0.0000000 0.0000000 0.0000000 2.0641746 4 Mg 2.0309543 -0.0022069 0.0000000 -0.0290599 2.0857485 0.0000000 0.0000000 0.0000000 2.0641746 5 Mg 2.0855889 -0.0024834 0.0000000 -0.0293364 2.0311140 0.0000000 0.0000000 0.0000000 2.0641746 6 Mg 2.0855889 -0.0024834 0.0000000 -0.0293364 2.0311140 0.0000000 0.0000000 0.0000000 2.0641746 7 B 2.6519029 0.0128501 0.0000000 -0.0128501 2.6519029 0.0000000 0.0000000 0.0000000 0.6765172 8 B 2.6519029 0.0128501 0.0000000 -0.0128501 2.6519029 0.0000000 0.0000000 0.0000000 0.6765172 9 H 0.1730700 -0.0976739 0.0000000 -0.0768088 0.5339404 0.0000000 0.0000000 0.0000000 0.5163475 10 H 0.3681696 0.1894496 0.0000000 0.2103147 0.3388408 0.0000000 0.0000000 0.0000000 0.5163475 11 H 0.3681696 0.1894496 0.0000000 0.2103147 0.3388408 0.0000000 0.0000000 0.0000000 0.5163475 12 H 0.5192760 -0.1230733 0.0000000 -0.1022082 0.1877344 0.0000000 0.0000000 0.0000000 0.5163475 13 H 0.5192760 -0.1230733 0.0000000 -0.1022082 0.1877344 0.0000000 0.0000000 0.0000000 0.5163475 14 H 0.1730700 -0.0976739 0.0000000 -0.0768088 0.5339404 0.0000000 0.0000000 0.0000000 0.5163475 15 O -2.0476120 -0.5446630 0.0000000 -0.5360749 -1.8495532 0.0000000 0.0000000 0.0000000 -1.2662244 16 O -2.3670412 0.3516524 0.0000000 0.3602405 -1.5301241 0.0000000 0.0000000 0.0000000 -1.2662244 17 O -1.5647341 0.0055083 0.0000000 0.0114749 -1.1297492 0.0000000 0.0000000 0.0000000 -1.5398034 18 O -1.2311415 0.1811249 0.0000000 0.1870915 -1.4633418 0.0000000 0.0000000 0.0000000 -1.5398034 19 O -2.3670412 0.3516524 0.0000000 0.3602405 -1.5301241 0.0000000 0.0000000 0.0000000 -1.2662244 20 O -1.4310947 0.1801285 0.0000000 0.1887166 -2.4660706 0.0000000 0.0000000 0.0000000 -1.2662244 21 O -1.2458494 -0.1955831 0.0000000 -0.1896165 -1.4486339 0.0000000 0.0000000 0.0000000 -1.5398034 22 O -1.4310947 0.1801285 0.0000000 0.1887166 -2.4660706 0.0000000 0.0000000 0.0000000 -1.2662244 23 O -1.2311415 0.1811249 0.0000000 0.1870915 -1.4633418 0.0000000 0.0000000 0.0000000 -1.5398034 24 O -1.5647341 0.0055083 0.0000000 0.0114749 -1.1297492 0.0000000 0.0000000 0.0000000 -1.5398034 25 O -2.0476120 -0.5446630 0.0000000 -0.5360749 -1.8495532 0.0000000 0.0000000 0.0000000 -1.2662244 26 O -1.2458494 -0.1955831 0.0000000 -0.1896165 -1.4486339 0.0000000 0.0000000 0.0000000 -1.5398034 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 234/234 Permutation basis: 9321/9321 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 816 Number of blocks in projector: 366 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 468 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (816, 794), data: False |-- (124, 119), data: True |-- (224, 224), data: True |-- (468, 451), data: True ----- Solver_atoms: 1 -- 78 / 78 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 320 - Time: 0.530 Solver_block: 200 / 320 - Time: 0.537 Solver_block: 300 / 320 - Time: 0.536 Solver_block: 320 / 320 - Time: 0.140 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.759 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 234/234 Permutation basis: 9321/9321 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 816 Number of blocks in projector: 366 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 468 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (816, 794), data: False |-- (124, 119), data: True |-- (224, 224), data: True |-- (468, 451), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 11:24:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:24:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.012936591406625 0.000000000000000 0.000000000000000 b -4.506468295703312 7.805432050856464 0.000000000000000 c 0.000000000000000 0.000000000000000 3.155486740000000 Atomic positions (fractional): 1 Mg 0.34289186711590 0.96742538084110 0.25000000000000 24.305 2 Mg 0.96742538084110 0.62453351372520 0.75000000000000 24.305 3 Mg 0.03257461915890 0.37546648627480 0.25000000000000 24.305 4 Mg 0.65710813288410 0.03257461915890 0.75000000000000 24.305 5 Mg 0.37546648627480 0.34289186711590 0.75000000000000 24.305 6 Mg 0.62453351372520 0.65710813288410 0.25000000000000 24.305 7 B 0.33333333333333 0.66666666666667 0.75000000000000 10.811 8 B 0.66666666666667 0.33333333333333 0.25000000000000 10.811 9 H 0.83196777261618 0.00434624359397 0.25000000000000 1.008 10 H 0.99565375640603 0.82762152902221 0.25000000000000 1.008 11 H 0.00434624359397 0.17237847097779 0.75000000000000 1.008 12 H 0.82762152902221 0.83196777261618 0.75000000000000 1.008 13 H 0.17237847097779 0.16803222738382 0.25000000000000 1.008 14 H 0.16803222738382 0.99565375640603 0.75000000000000 1.008 15 O 0.15660248592362 0.55500973421774 0.75000000000000 15.999 16 O 0.55500973421774 0.39840724829412 0.25000000000000 15.999 17 O 0.79539729603527 0.71088282722084 0.75000000000000 15.999 18 O 0.71088282722084 0.91548553118557 0.25000000000000 15.999 19 O 0.44499026578226 0.60159275170588 0.75000000000000 15.999 20 O 0.39840724829412 0.84339751407638 0.75000000000000 15.999 21 O 0.91548553118557 0.20460270396472 0.75000000000000 15.999 22 O 0.60159275170588 0.15660248592362 0.25000000000000 15.999 23 O 0.28911717277916 0.08451446881443 0.75000000000000 15.999 24 O 0.20460270396472 0.28911717277916 0.25000000000000 15.999 25 O 0.84339751407638 0.44499026578226 0.25000000000000 15.999 26 O 0.08451446881443 0.79539729603527 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.012936591406625 0.000000000000000 0.000000000000000 b -4.506468295703312 7.805432050856464 0.000000000000000 c 0.000000000000000 0.000000000000000 9.466460220000000 Atomic positions (fractional): 1 Mg 0.34289186711590 0.96742538084110 0.08333333333333 24.305 > 1 2 Mg 0.34289186711590 0.96742538084110 0.41666666666667 24.305 > 1 3 Mg 0.34289186711590 0.96742538084110 0.75000000000000 24.305 > 1 4 Mg 0.96742538084110 0.62453351372520 0.25000000000000 24.305 > 4 5 Mg 0.96742538084110 0.62453351372520 0.58333333333333 24.305 > 4 6 Mg 0.96742538084110 0.62453351372520 0.91666666666667 24.305 > 4 7 Mg 0.03257461915890 0.37546648627480 0.08333333333333 24.305 > 7 8 Mg 0.03257461915890 0.37546648627480 0.41666666666667 24.305 > 7 9 Mg 0.03257461915890 0.37546648627480 0.75000000000000 24.305 > 7 10 Mg 0.65710813288410 0.03257461915890 0.25000000000000 24.305 > 10 11 Mg 0.65710813288410 0.03257461915890 0.58333333333333 24.305 > 10 12 Mg 0.65710813288410 0.03257461915890 0.91666666666667 24.305 > 10 13 Mg 0.37546648627480 0.34289186711590 0.25000000000000 24.305 > 13 14 Mg 0.37546648627480 0.34289186711590 0.58333333333333 24.305 > 13 15 Mg 0.37546648627480 0.34289186711590 0.91666666666667 24.305 > 13 16 Mg 0.62453351372520 0.65710813288410 0.08333333333333 24.305 > 16 17 Mg 0.62453351372520 0.65710813288410 0.41666666666667 24.305 > 16 18 Mg 0.62453351372520 0.65710813288410 0.75000000000000 24.305 > 16 19 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 > 19 20 B 0.33333333333333 0.66666666666667 0.58333333333333 10.811 > 19 21 B 0.33333333333333 0.66666666666667 0.91666666666667 10.811 > 19 22 B 0.66666666666667 0.33333333333333 0.08333333333333 10.811 > 22 23 B 0.66666666666667 0.33333333333333 0.41666666666667 10.811 > 22 24 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 > 22 25 H 0.83196777261618 0.00434624359397 0.08333333333333 1.008 > 25 26 H 0.83196777261618 0.00434624359397 0.41666666666667 1.008 > 25 27 H 0.83196777261618 0.00434624359397 0.75000000000000 1.008 > 25 28 H 0.99565375640603 0.82762152902221 0.08333333333333 1.008 > 28 29 H 0.99565375640603 0.82762152902221 0.41666666666667 1.008 > 28 30 H 0.99565375640603 0.82762152902221 0.75000000000000 1.008 > 28 31 H 0.00434624359397 0.17237847097779 0.25000000000000 1.008 > 31 32 H 0.00434624359397 0.17237847097779 0.58333333333333 1.008 > 31 33 H 0.00434624359397 0.17237847097779 0.91666666666667 1.008 > 31 34 H 0.82762152902221 0.83196777261618 0.25000000000000 1.008 > 34 35 H 0.82762152902221 0.83196777261618 0.58333333333333 1.008 > 34 36 H 0.82762152902221 0.83196777261618 0.91666666666667 1.008 > 34 37 H 0.17237847097779 0.16803222738382 0.08333333333333 1.008 > 37 38 H 0.17237847097779 0.16803222738382 0.41666666666667 1.008 > 37 39 H 0.17237847097779 0.16803222738382 0.75000000000000 1.008 > 37 40 H 0.16803222738382 0.99565375640603 0.25000000000000 1.008 > 40 41 H 0.16803222738382 0.99565375640603 0.58333333333333 1.008 > 40 42 H 0.16803222738382 0.99565375640603 0.91666666666667 1.008 > 40 43 O 0.15660248592362 0.55500973421774 0.25000000000000 15.999 > 43 44 O 0.15660248592362 0.55500973421774 0.58333333333333 15.999 > 43 45 O 0.15660248592362 0.55500973421774 0.91666666666667 15.999 > 43 46 O 0.55500973421774 0.39840724829412 0.08333333333333 15.999 > 46 47 O 0.55500973421774 0.39840724829412 0.41666666666667 15.999 > 46 48 O 0.55500973421774 0.39840724829412 0.75000000000000 15.999 > 46 49 O 0.79539729603527 0.71088282722084 0.25000000000000 15.999 > 49 50 O 0.79539729603527 0.71088282722084 0.58333333333333 15.999 > 49 51 O 0.79539729603527 0.71088282722084 0.91666666666667 15.999 > 49 52 O 0.71088282722084 0.91548553118557 0.08333333333333 15.999 > 52 53 O 0.71088282722084 0.91548553118557 0.41666666666667 15.999 > 52 54 O 0.71088282722084 0.91548553118557 0.75000000000000 15.999 > 52 55 O 0.44499026578226 0.60159275170588 0.25000000000000 15.999 > 55 56 O 0.44499026578226 0.60159275170588 0.58333333333333 15.999 > 55 57 O 0.44499026578226 0.60159275170588 0.91666666666667 15.999 > 55 58 O 0.39840724829412 0.84339751407638 0.25000000000000 15.999 > 58 59 O 0.39840724829412 0.84339751407638 0.58333333333333 15.999 > 58 60 O 0.39840724829412 0.84339751407638 0.91666666666667 15.999 > 58 61 O 0.91548553118557 0.20460270396472 0.25000000000000 15.999 > 61 62 O 0.91548553118557 0.20460270396472 0.58333333333333 15.999 > 61 63 O 0.91548553118557 0.20460270396472 0.91666666666667 15.999 > 61 64 O 0.60159275170588 0.15660248592362 0.08333333333333 15.999 > 64 65 O 0.60159275170588 0.15660248592362 0.41666666666667 15.999 > 64 66 O 0.60159275170588 0.15660248592362 0.75000000000000 15.999 > 64 67 O 0.28911717277916 0.08451446881443 0.25000000000000 15.999 > 67 68 O 0.28911717277916 0.08451446881443 0.58333333333333 15.999 > 67 69 O 0.28911717277916 0.08451446881443 0.91666666666667 15.999 > 67 70 O 0.20460270396472 0.28911717277916 0.08333333333333 15.999 > 70 71 O 0.20460270396472 0.28911717277916 0.41666666666667 15.999 > 70 72 O 0.20460270396472 0.28911717277916 0.75000000000000 15.999 > 70 73 O 0.84339751407638 0.44499026578226 0.08333333333333 15.999 > 73 74 O 0.84339751407638 0.44499026578226 0.41666666666667 15.999 > 73 75 O 0.84339751407638 0.44499026578226 0.75000000000000 15.999 > 73 76 O 0.08451446881443 0.79539729603527 0.08333333333333 15.999 > 76 77 O 0.08451446881443 0.79539729603527 0.41666666666667 15.999 > 76 78 O 0.08451446881443 0.79539729603527 0.75000000000000 15.999 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8380285 -0.0000003 0.0000000 0.0000003 2.8380285 0.0000000 0.0000000 0.0000000 2.7453918 -------------------------- Born effective charges -------------------------- 1 Mg 2.0309543 -0.0022069 0.0000000 -0.0290599 2.0857485 0.0000000 0.0000000 0.0000000 2.0641746 2 Mg 2.0585111 0.0449698 0.0000000 0.0181168 2.0581918 0.0000000 0.0000000 0.0000000 2.0641746 3 Mg 2.0585111 0.0449698 0.0000000 0.0181168 2.0581918 0.0000000 0.0000000 0.0000000 2.0641746 4 Mg 2.0309543 -0.0022069 0.0000000 -0.0290599 2.0857485 0.0000000 0.0000000 0.0000000 2.0641746 5 Mg 2.0855889 -0.0024834 0.0000000 -0.0293364 2.0311140 0.0000000 0.0000000 0.0000000 2.0641746 6 Mg 2.0855889 -0.0024834 0.0000000 -0.0293364 2.0311140 0.0000000 0.0000000 0.0000000 2.0641746 7 B 2.6519029 0.0128501 0.0000000 -0.0128501 2.6519029 0.0000000 0.0000000 0.0000000 0.6765172 8 B 2.6519029 0.0128501 0.0000000 -0.0128501 2.6519029 0.0000000 0.0000000 0.0000000 0.6765172 9 H 0.1730700 -0.0976739 0.0000000 -0.0768088 0.5339404 0.0000000 0.0000000 0.0000000 0.5163475 10 H 0.3681696 0.1894496 0.0000000 0.2103147 0.3388408 0.0000000 0.0000000 0.0000000 0.5163475 11 H 0.3681696 0.1894496 0.0000000 0.2103147 0.3388408 0.0000000 0.0000000 0.0000000 0.5163475 12 H 0.5192760 -0.1230733 0.0000000 -0.1022082 0.1877344 0.0000000 0.0000000 0.0000000 0.5163475 13 H 0.5192760 -0.1230733 0.0000000 -0.1022082 0.1877344 0.0000000 0.0000000 0.0000000 0.5163475 14 H 0.1730700 -0.0976739 0.0000000 -0.0768088 0.5339404 0.0000000 0.0000000 0.0000000 0.5163475 15 O -2.0476120 -0.5446630 0.0000000 -0.5360749 -1.8495532 0.0000000 0.0000000 0.0000000 -1.2662244 16 O -2.3670412 0.3516524 0.0000000 0.3602405 -1.5301241 0.0000000 0.0000000 0.0000000 -1.2662244 17 O -1.5647341 0.0055083 0.0000000 0.0114749 -1.1297492 0.0000000 0.0000000 0.0000000 -1.5398034 18 O -1.2311415 0.1811249 0.0000000 0.1870915 -1.4633418 0.0000000 0.0000000 0.0000000 -1.5398034 19 O -2.3670412 0.3516524 0.0000000 0.3602405 -1.5301241 0.0000000 0.0000000 0.0000000 -1.2662244 20 O -1.4310947 0.1801285 0.0000000 0.1887166 -2.4660706 0.0000000 0.0000000 0.0000000 -1.2662244 21 O -1.2458494 -0.1955831 0.0000000 -0.1896165 -1.4486339 0.0000000 0.0000000 0.0000000 -1.5398034 22 O -1.4310947 0.1801285 0.0000000 0.1887166 -2.4660706 0.0000000 0.0000000 0.0000000 -1.2662244 23 O -1.2311415 0.1811249 0.0000000 0.1870915 -1.4633418 0.0000000 0.0000000 0.0000000 -1.5398034 24 O -1.5647341 0.0055083 0.0000000 0.0114749 -1.1297492 0.0000000 0.0000000 0.0000000 -1.5398034 25 O -2.0476120 -0.5446630 0.0000000 -0.5360749 -1.8495532 0.0000000 0.0000000 0.0000000 -1.2662244 26 O -1.2458494 -0.1955831 0.0000000 -0.1896165 -1.4486339 0.0000000 0.0000000 0.0000000 -1.5398034 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:24:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:24:11]------------------------- 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 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.012936591406625 0.000000000000000 0.000000000000000 b -4.506468295703312 7.805432050856464 0.000000000000000 c 0.000000000000000 0.000000000000000 3.155486740000000 Atomic positions (fractional): 1 Mg 0.34289186711590 0.96742538084110 0.25000000000000 24.305 2 Mg 0.96742538084110 0.62453351372520 0.75000000000000 24.305 3 Mg 0.03257461915890 0.37546648627480 0.25000000000000 24.305 4 Mg 0.65710813288410 0.03257461915890 0.75000000000000 24.305 5 Mg 0.37546648627480 0.34289186711590 0.75000000000000 24.305 6 Mg 0.62453351372520 0.65710813288410 0.25000000000000 24.305 7 B 0.33333333333333 0.66666666666667 0.75000000000000 10.811 8 B 0.66666666666667 0.33333333333333 0.25000000000000 10.811 9 H 0.83196777261618 0.00434624359397 0.25000000000000 1.008 10 H 0.99565375640603 0.82762152902221 0.25000000000000 1.008 11 H 0.00434624359397 0.17237847097779 0.75000000000000 1.008 12 H 0.82762152902221 0.83196777261618 0.75000000000000 1.008 13 H 0.17237847097779 0.16803222738382 0.25000000000000 1.008 14 H 0.16803222738382 0.99565375640603 0.75000000000000 1.008 15 O 0.15660248592362 0.55500973421774 0.75000000000000 15.999 16 O 0.55500973421774 0.39840724829412 0.25000000000000 15.999 17 O 0.79539729603527 0.71088282722084 0.75000000000000 15.999 18 O 0.71088282722084 0.91548553118557 0.25000000000000 15.999 19 O 0.44499026578226 0.60159275170588 0.75000000000000 15.999 20 O 0.39840724829412 0.84339751407638 0.75000000000000 15.999 21 O 0.91548553118557 0.20460270396472 0.75000000000000 15.999 22 O 0.60159275170588 0.15660248592362 0.25000000000000 15.999 23 O 0.28911717277916 0.08451446881443 0.75000000000000 15.999 24 O 0.20460270396472 0.28911717277916 0.25000000000000 15.999 25 O 0.84339751407638 0.44499026578226 0.25000000000000 15.999 26 O 0.08451446881443 0.79539729603527 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.012936591406625 0.000000000000000 0.000000000000000 b -4.506468295703312 7.805432050856464 0.000000000000000 c 0.000000000000000 0.000000000000000 9.466460220000000 Atomic positions (fractional): 1 Mg 0.34289186711590 0.96742538084110 0.08333333333333 24.305 > 1 2 Mg 0.34289186711590 0.96742538084110 0.41666666666667 24.305 > 1 3 Mg 0.34289186711590 0.96742538084110 0.75000000000000 24.305 > 1 4 Mg 0.96742538084110 0.62453351372520 0.25000000000000 24.305 > 4 5 Mg 0.96742538084110 0.62453351372520 0.58333333333333 24.305 > 4 6 Mg 0.96742538084110 0.62453351372520 0.91666666666667 24.305 > 4 7 Mg 0.03257461915890 0.37546648627480 0.08333333333333 24.305 > 7 8 Mg 0.03257461915890 0.37546648627480 0.41666666666667 24.305 > 7 9 Mg 0.03257461915890 0.37546648627480 0.75000000000000 24.305 > 7 10 Mg 0.65710813288410 0.03257461915890 0.25000000000000 24.305 > 10 11 Mg 0.65710813288410 0.03257461915890 0.58333333333333 24.305 > 10 12 Mg 0.65710813288410 0.03257461915890 0.91666666666667 24.305 > 10 13 Mg 0.37546648627480 0.34289186711590 0.25000000000000 24.305 > 13 14 Mg 0.37546648627480 0.34289186711590 0.58333333333333 24.305 > 13 15 Mg 0.37546648627480 0.34289186711590 0.91666666666667 24.305 > 13 16 Mg 0.62453351372520 0.65710813288410 0.08333333333333 24.305 > 16 17 Mg 0.62453351372520 0.65710813288410 0.41666666666667 24.305 > 16 18 Mg 0.62453351372520 0.65710813288410 0.75000000000000 24.305 > 16 19 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 > 19 20 B 0.33333333333333 0.66666666666667 0.58333333333333 10.811 > 19 21 B 0.33333333333333 0.66666666666667 0.91666666666667 10.811 > 19 22 B 0.66666666666667 0.33333333333333 0.08333333333333 10.811 > 22 23 B 0.66666666666667 0.33333333333333 0.41666666666667 10.811 > 22 24 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 > 22 25 H 0.83196777261618 0.00434624359397 0.08333333333333 1.008 > 25 26 H 0.83196777261618 0.00434624359397 0.41666666666667 1.008 > 25 27 H 0.83196777261618 0.00434624359397 0.75000000000000 1.008 > 25 28 H 0.99565375640603 0.82762152902221 0.08333333333333 1.008 > 28 29 H 0.99565375640603 0.82762152902221 0.41666666666667 1.008 > 28 30 H 0.99565375640603 0.82762152902221 0.75000000000000 1.008 > 28 31 H 0.00434624359397 0.17237847097779 0.25000000000000 1.008 > 31 32 H 0.00434624359397 0.17237847097779 0.58333333333333 1.008 > 31 33 H 0.00434624359397 0.17237847097779 0.91666666666667 1.008 > 31 34 H 0.82762152902221 0.83196777261618 0.25000000000000 1.008 > 34 35 H 0.82762152902221 0.83196777261618 0.58333333333333 1.008 > 34 36 H 0.82762152902221 0.83196777261618 0.91666666666667 1.008 > 34 37 H 0.17237847097779 0.16803222738382 0.08333333333333 1.008 > 37 38 H 0.17237847097779 0.16803222738382 0.41666666666667 1.008 > 37 39 H 0.17237847097779 0.16803222738382 0.75000000000000 1.008 > 37 40 H 0.16803222738382 0.99565375640603 0.25000000000000 1.008 > 40 41 H 0.16803222738382 0.99565375640603 0.58333333333333 1.008 > 40 42 H 0.16803222738382 0.99565375640603 0.91666666666667 1.008 > 40 43 O 0.15660248592362 0.55500973421774 0.25000000000000 15.999 > 43 44 O 0.15660248592362 0.55500973421774 0.58333333333333 15.999 > 43 45 O 0.15660248592362 0.55500973421774 0.91666666666667 15.999 > 43 46 O 0.55500973421774 0.39840724829412 0.08333333333333 15.999 > 46 47 O 0.55500973421774 0.39840724829412 0.41666666666667 15.999 > 46 48 O 0.55500973421774 0.39840724829412 0.75000000000000 15.999 > 46 49 O 0.79539729603527 0.71088282722084 0.25000000000000 15.999 > 49 50 O 0.79539729603527 0.71088282722084 0.58333333333333 15.999 > 49 51 O 0.79539729603527 0.71088282722084 0.91666666666667 15.999 > 49 52 O 0.71088282722084 0.91548553118557 0.08333333333333 15.999 > 52 53 O 0.71088282722084 0.91548553118557 0.41666666666667 15.999 > 52 54 O 0.71088282722084 0.91548553118557 0.75000000000000 15.999 > 52 55 O 0.44499026578226 0.60159275170588 0.25000000000000 15.999 > 55 56 O 0.44499026578226 0.60159275170588 0.58333333333333 15.999 > 55 57 O 0.44499026578226 0.60159275170588 0.91666666666667 15.999 > 55 58 O 0.39840724829412 0.84339751407638 0.25000000000000 15.999 > 58 59 O 0.39840724829412 0.84339751407638 0.58333333333333 15.999 > 58 60 O 0.39840724829412 0.84339751407638 0.91666666666667 15.999 > 58 61 O 0.91548553118557 0.20460270396472 0.25000000000000 15.999 > 61 62 O 0.91548553118557 0.20460270396472 0.58333333333333 15.999 > 61 63 O 0.91548553118557 0.20460270396472 0.91666666666667 15.999 > 61 64 O 0.60159275170588 0.15660248592362 0.08333333333333 15.999 > 64 65 O 0.60159275170588 0.15660248592362 0.41666666666667 15.999 > 64 66 O 0.60159275170588 0.15660248592362 0.75000000000000 15.999 > 64 67 O 0.28911717277916 0.08451446881443 0.25000000000000 15.999 > 67 68 O 0.28911717277916 0.08451446881443 0.58333333333333 15.999 > 67 69 O 0.28911717277916 0.08451446881443 0.91666666666667 15.999 > 67 70 O 0.20460270396472 0.28911717277916 0.08333333333333 15.999 > 70 71 O 0.20460270396472 0.28911717277916 0.41666666666667 15.999 > 70 72 O 0.20460270396472 0.28911717277916 0.75000000000000 15.999 > 70 73 O 0.84339751407638 0.44499026578226 0.08333333333333 15.999 > 73 74 O 0.84339751407638 0.44499026578226 0.41666666666667 15.999 > 73 75 O 0.84339751407638 0.44499026578226 0.75000000000000 15.999 > 73 76 O 0.08451446881443 0.79539729603527 0.08333333333333 15.999 > 76 77 O 0.08451446881443 0.79539729603527 0.41666666666667 15.999 > 76 78 O 0.08451446881443 0.79539729603527 0.75000000000000 15.999 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8380285 -0.0000003 0.0000000 0.0000003 2.8380285 0.0000000 0.0000000 0.0000000 2.7453918 -------------------------- Born effective charges -------------------------- 1 Mg 2.0309543 -0.0022069 0.0000000 -0.0290599 2.0857485 0.0000000 0.0000000 0.0000000 2.0641746 2 Mg 2.0585111 0.0449698 0.0000000 0.0181168 2.0581918 0.0000000 0.0000000 0.0000000 2.0641746 3 Mg 2.0585111 0.0449698 0.0000000 0.0181168 2.0581918 0.0000000 0.0000000 0.0000000 2.0641746 4 Mg 2.0309543 -0.0022069 0.0000000 -0.0290599 2.0857485 0.0000000 0.0000000 0.0000000 2.0641746 5 Mg 2.0855889 -0.0024834 0.0000000 -0.0293364 2.0311140 0.0000000 0.0000000 0.0000000 2.0641746 6 Mg 2.0855889 -0.0024834 0.0000000 -0.0293364 2.0311140 0.0000000 0.0000000 0.0000000 2.0641746 7 B 2.6519029 0.0128501 0.0000000 -0.0128501 2.6519029 0.0000000 0.0000000 0.0000000 0.6765172 8 B 2.6519029 0.0128501 0.0000000 -0.0128501 2.6519029 0.0000000 0.0000000 0.0000000 0.6765172 9 H 0.1730700 -0.0976739 0.0000000 -0.0768088 0.5339404 0.0000000 0.0000000 0.0000000 0.5163475 10 H 0.3681696 0.1894496 0.0000000 0.2103147 0.3388408 0.0000000 0.0000000 0.0000000 0.5163475 11 H 0.3681696 0.1894496 0.0000000 0.2103147 0.3388408 0.0000000 0.0000000 0.0000000 0.5163475 12 H 0.5192760 -0.1230733 0.0000000 -0.1022082 0.1877344 0.0000000 0.0000000 0.0000000 0.5163475 13 H 0.5192760 -0.1230733 0.0000000 -0.1022082 0.1877344 0.0000000 0.0000000 0.0000000 0.5163475 14 H 0.1730700 -0.0976739 0.0000000 -0.0768088 0.5339404 0.0000000 0.0000000 0.0000000 0.5163475 15 O -2.0476120 -0.5446630 0.0000000 -0.5360749 -1.8495532 0.0000000 0.0000000 0.0000000 -1.2662244 16 O -2.3670412 0.3516524 0.0000000 0.3602405 -1.5301241 0.0000000 0.0000000 0.0000000 -1.2662244 17 O -1.5647341 0.0055083 0.0000000 0.0114749 -1.1297492 0.0000000 0.0000000 0.0000000 -1.5398034 18 O -1.2311415 0.1811249 0.0000000 0.1870915 -1.4633418 0.0000000 0.0000000 0.0000000 -1.5398034 19 O -2.3670412 0.3516524 0.0000000 0.3602405 -1.5301241 0.0000000 0.0000000 0.0000000 -1.2662244 20 O -1.4310947 0.1801285 0.0000000 0.1887166 -2.4660706 0.0000000 0.0000000 0.0000000 -1.2662244 21 O -1.2458494 -0.1955831 0.0000000 -0.1896165 -1.4486339 0.0000000 0.0000000 0.0000000 -1.5398034 22 O -1.4310947 0.1801285 0.0000000 0.1887166 -2.4660706 0.0000000 0.0000000 0.0000000 -1.2662244 23 O -1.2311415 0.1811249 0.0000000 0.1870915 -1.4633418 0.0000000 0.0000000 0.0000000 -1.5398034 24 O -1.5647341 0.0055083 0.0000000 0.0114749 -1.1297492 0.0000000 0.0000000 0.0000000 -1.5398034 25 O -2.0476120 -0.5446630 0.0000000 -0.5360749 -1.8495532 0.0000000 0.0000000 0.0000000 -1.2662244 26 O -1.2458494 -0.1955831 0.0000000 -0.1896165 -1.4486339 0.0000000 0.0000000 0.0000000 -1.5398034 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 16 ] 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: 0.69, Number of G-points: 317, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 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 3.935 ( 0.000 0.000 0.000) 0.000 3.935 ( 0.000 0.000 0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 5.226 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 6.387 ( 0.000 0.000 0.000) 0.000 7.241 ( 0.000 0.000 0.000) 0.000 7.404 ( 0.000 0.000 0.000) 0.000 7.404 ( 0.000 0.000 0.000) 0.000 7.636 ( 0.000 0.000 0.000) 0.000 7.675 ( 0.000 0.000 0.000) 0.000 7.675 ( 0.000 0.000 0.000) 0.000 7.892 ( 0.000 0.000 0.000) 0.000 7.892 ( 0.000 0.000 0.000) 0.000 7.924 ( 0.000 0.000 0.000) 0.000 8.236 ( 0.000 0.000 0.000) 0.000 8.677 ( 0.000 0.000 0.000) 0.000 8.677 ( 0.000 0.000 0.000) 0.000 9.989 ( 0.000 0.000 0.000) 0.000 9.989 ( 0.000 0.000 0.000) 0.000 10.024 ( 0.000 0.000 0.000) 0.000 10.223 ( 0.000 0.000 0.000) 0.000 10.223 ( 0.000 0.000 0.000) 0.000 10.352 ( 0.000 0.000 0.000) 0.000 10.352 ( 0.000 0.000 0.000) 0.000 10.473 ( 0.000 0.000 0.000) 0.000 10.473 ( 0.000 0.000 0.000) 0.000 11.303 ( 0.000 0.000 0.000) 0.000 11.303 ( 0.000 0.000 0.000) 0.000 11.331 ( 0.000 0.000 0.000) 0.000 11.588 ( 0.000 0.000 0.000) 0.000 11.588 ( 0.000 0.000 0.000) 0.000 11.880 ( 0.000 0.000 0.000) 0.000 11.977 ( 0.000 0.000 0.000) 0.000 12.337 ( 0.000 0.000 0.000) 0.000 13.110 ( 0.000 0.000 0.000) 0.000 13.126 ( 0.000 0.000 0.000) 0.000 13.126 ( 0.000 0.000 0.000) 0.000 15.253 ( 0.000 0.000 0.000) 0.000 15.253 ( 0.000 0.000 0.000) 0.000 15.526 ( 0.000 0.000 0.000) 0.000 15.616 ( 0.000 0.000 0.000) 0.000 15.616 ( 0.000 0.000 0.000) 0.000 15.646 ( 0.000 0.000 0.000) 0.000 18.203 ( 0.000 0.000 0.000) 0.000 18.203 ( 0.000 0.000 0.000) 0.000 18.227 ( 0.000 0.000 0.000) 0.000 18.227 ( 0.000 0.000 0.000) 0.000 21.154 ( 0.000 0.000 0.000) 0.000 21.154 ( 0.000 0.000 0.000) 0.000 21.159 ( 0.000 0.000 0.000) 0.000 21.193 ( 0.000 0.000 0.000) 0.000 22.627 ( 0.000 0.000 0.000) 0.000 22.859 ( 0.000 0.000 0.000) 0.000 22.859 ( 0.000 0.000 0.000) 0.000 22.899 ( 0.000 0.000 0.000) 0.000 23.759 ( 0.000 0.000 0.000) 0.000 23.759 ( 0.000 0.000 0.000) 0.000 24.119 ( 0.000 0.000 0.000) 0.000 27.472 ( 0.000 0.000 0.000) 0.000 27.538 ( 0.000 0.000 0.000) 0.000 36.176 ( 0.000 0.000 0.000) 0.000 36.176 ( 0.000 0.000 0.000) 0.000 38.914 ( 0.000 0.000 0.000) 0.000 38.914 ( 0.000 0.000 0.000) 0.000 109.027 ( 0.000 0.000 0.000) 0.000 109.662 ( 0.000 0.000 0.000) 0.000 109.662 ( 0.000 0.000 0.000) 0.000 109.761 ( 0.000 0.000 0.000) 0.000 109.839 ( 0.000 0.000 0.000) 0.000 109.839 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 28.045 16.192 0.000) 32.383 1.008 ( 37.705 21.524 0.000) 43.416 1.855 ( 73.292 42.528 0.000) 84.737 3.610 ( -21.623 -12.397 0.000) 24.925 3.726 ( -12.484 -7.324 0.000) 14.473 4.059 ( -15.929 -9.157 0.000) 18.373 4.762 ( 1.746 1.272 0.000) 2.160 4.978 ( 16.982 9.506 0.000) 19.462 5.182 ( 10.348 -3.748 0.000) 11.006 5.223 ( 1.700 11.187 0.000) 11.316 5.426 ( 22.648 12.408 0.000) 25.824 5.628 ( 19.127 11.119 0.000) 22.123 6.364 ( -2.210 -1.279 0.000) 2.553 7.218 ( -1.548 -0.940 0.000) 1.811 7.243 ( -14.743 -6.785 0.000) 16.229 7.419 ( -3.147 -3.279 0.000) 4.545 7.529 ( -10.439 -5.946 0.000) 12.014 7.656 ( 0.942 -1.019 0.000) 1.387 7.657 ( -1.384 -0.876 0.000) 1.638 7.837 ( -4.251 -2.335 0.000) 4.850 7.841 ( -5.840 -1.370 0.000) 5.998 7.886 ( -0.439 -0.335 0.000) 0.552 8.324 ( 5.653 3.260 0.000) 6.526 8.499 ( -11.437 -9.173 0.000) 14.660 8.618 ( -4.211 -0.596 0.000) 4.253 9.746 ( -26.633 -15.222 0.000) 30.676 9.959 ( -2.214 -1.286 0.000) 2.560 9.984 ( -15.634 1.253 0.000) 15.684 9.994 ( 0.332 0.200 0.000) 0.388 10.092 ( 1.041 -16.673 0.000) 16.706 10.256 ( -7.581 3.431 0.000) 8.322 10.359 ( 1.557 1.670 0.000) 2.283 10.566 ( 4.730 0.616 0.000) 4.770 10.785 ( 13.041 4.446 0.000) 13.778 11.314 ( 0.731 0.414 0.000) 0.840 11.333 ( 2.237 1.300 0.000) 2.587 11.461 ( 1.817 9.963 0.000) 10.127 11.710 ( 4.430 0.476 0.000) 4.456 11.865 ( -1.130 -0.652 0.000) 1.305 12.010 ( 8.264 2.252 0.000) 8.565 12.366 ( 3.203 2.312 0.000) 3.951 12.660 ( 8.776 2.953 0.000) 9.260 13.130 ( 1.475 0.852 0.000) 1.704 13.151 ( 1.673 1.721 0.000) 2.400 15.034 ( -12.867 -6.628 0.000) 14.474 15.352 ( 6.860 3.464 0.000) 7.685 15.564 ( -5.114 -3.469 0.000) 6.180 15.608 ( -0.644 -0.372 0.000) 0.743 15.613 ( -0.261 -0.151 0.000) 0.301 15.671 ( 6.602 4.039 0.000) 7.740 16.029 ( -6.136 -3.519 0.000) 7.074 18.146 ( -4.478 -1.478 0.000) 4.715 18.188 ( 1.198 -2.810 0.000) 3.055 18.237 ( -0.291 2.459 0.000) 2.476 18.604 ( 11.503 6.516 0.000) 13.221 21.076 ( -2.865 -1.654 0.000) 3.308 21.154 ( 0.018 0.010 0.000) 0.021 21.191 ( -0.114 -0.065 0.000) 0.132 21.242 ( 3.233 1.866 0.000) 3.733 22.617 ( -0.809 -0.481 0.000) 0.941 22.824 ( -0.834 -1.412 0.000) 1.640 22.855 ( -0.808 0.620 0.000) 1.019 22.979 ( 4.998 2.714 0.000) 5.687 23.782 ( 1.580 0.951 0.000) 1.844 24.116 ( -0.182 -0.105 0.000) 0.211 25.029 ( -4.909 -2.843 0.000) 5.673 27.478 ( 0.457 0.267 0.000) 0.529 27.534 ( -0.275 -0.160 0.000) 0.318 36.193 ( 1.205 0.674 0.000) 1.381 38.303 ( -12.348 -6.914 0.000) 14.152 38.942 ( 2.375 0.632 0.000) 2.457 39.065 ( 7.921 5.118 0.000) 9.430 109.027 ( 0.004 0.002 0.000) 0.005 109.665 ( 0.188 0.110 0.000) 0.218 109.757 ( -0.261 -0.167 0.000) 0.310 109.794 ( -0.266 -0.127 0.000) 0.295 109.836 ( -0.176 -0.130 0.000) 0.219 109.847 ( 0.520 0.316 0.000) 0.609 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 24.967 14.413 0.000) 28.829 1.752 ( 21.076 11.284 0.000) 23.907 3.030 ( -23.443 -13.463 0.000) 27.034 3.451 ( -8.451 -5.010 0.000) 9.825 3.539 ( 57.842 38.437 0.000) 69.449 3.799 ( -2.394 -4.502 0.000) 5.099 4.790 ( 0.416 0.619 0.000) 0.746 5.152 ( 0.644 -6.025 0.000) 6.059 5.412 ( 17.072 9.108 0.000) 19.350 5.630 ( 18.025 11.741 0.000) 21.512 5.927 ( 13.123 11.815 0.000) 17.658 6.163 ( 21.156 13.920 0.000) 25.325 6.258 ( -5.396 -4.165 0.000) 6.816 6.844 ( -17.226 -6.202 0.000) 18.308 7.137 ( -18.893 -9.429 0.000) 21.115 7.150 ( -8.055 -7.598 0.000) 11.073 7.244 ( -7.939 -1.449 0.000) 8.071 7.499 ( -2.311 -12.814 0.000) 13.021 7.599 ( -2.960 -2.731 0.000) 4.028 7.721 ( -16.076 -3.556 0.000) 16.465 7.731 ( -3.502 -1.118 0.000) 3.676 7.871 ( -0.476 -0.552 0.000) 0.729 8.301 ( 5.516 -5.019 0.000) 7.458 8.455 ( 4.255 2.438 0.000) 4.904 8.531 ( -9.169 4.264 0.000) 10.112 9.135 ( -15.753 -9.073 0.000) 18.179 9.630 ( -18.234 -3.298 0.000) 18.530 9.899 ( -2.180 -1.279 0.000) 2.527 9.960 ( 4.320 -18.597 0.000) 19.092 10.002 ( 0.306 0.201 0.000) 0.366 10.194 ( -5.638 6.695 0.000) 8.753 10.466 ( 2.370 8.642 0.000) 8.961 10.619 ( 3.304 -4.825 0.000) 5.848 11.029 ( 9.916 1.657 0.000) 10.054 11.332 ( 0.652 0.354 0.000) 0.742 11.398 ( 2.554 1.496 0.000) 2.960 11.419 ( -8.433 -3.002 0.000) 8.952 11.830 ( -2.187 22.804 0.000) 22.908 11.830 ( -1.467 -0.848 0.000) 1.694 12.165 ( 8.738 -14.262 0.000) 16.726 12.596 ( 13.500 9.448 0.000) 16.478 12.858 ( 8.774 -0.925 0.000) 8.823 13.170 ( 1.478 0.853 0.000) 1.706 13.218 ( 1.513 4.261 0.000) 4.522 14.741 ( -10.346 -5.026 0.000) 11.502 15.425 ( -3.505 1.746 0.000) 3.916 15.519 ( 4.301 -3.409 0.000) 5.488 15.590 ( -0.658 -0.380 0.000) 0.760 15.606 ( -0.262 -0.151 0.000) 0.303 15.754 ( -2.117 1.146 0.000) 2.407 15.886 ( -1.792 -2.103 0.000) 2.763 18.037 ( -4.423 -1.575 0.000) 4.695 18.171 ( 0.123 -2.374 0.000) 2.377 18.288 ( 1.722 2.851 0.000) 3.331 18.889 ( 9.875 5.653 0.000) 11.379 21.020 ( -1.579 -0.911 0.000) 1.823 21.155 ( 0.019 0.009 0.000) 0.021 21.188 ( -0.119 -0.067 0.000) 0.136 21.308 ( 1.951 1.126 0.000) 2.253 22.592 ( -0.975 -0.656 0.000) 1.175 22.810 ( 0.494 -0.704 0.000) 0.860 22.843 ( -1.058 0.499 0.000) 1.170 23.117 ( 5.608 3.108 0.000) 6.412 23.823 ( 1.387 0.951 0.000) 1.681 24.111 ( -0.184 -0.106 0.000) 0.212 24.879 ( -6.183 -3.611 0.000) 7.160 27.492 ( 0.588 0.357 0.000) 0.688 27.525 ( -0.426 -0.255 0.000) 0.496 36.225 ( 1.225 0.633 0.000) 1.379 38.025 ( -9.127 -4.917 0.000) 10.367 38.999 ( 2.450 0.663 0.000) 2.538 39.230 ( 4.538 3.089 0.000) 5.490 109.027 ( 0.004 0.002 0.000) 0.005 109.670 ( 0.201 0.123 0.000) 0.236 109.750 ( -0.256 -0.194 0.000) 0.321 109.789 ( -0.139 -0.015 0.000) 0.140 109.831 ( -0.190 -0.146 0.000) 0.240 109.859 ( 0.389 0.235 0.000) 0.455 ======================= Grid point 3 (4/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 -0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 -0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 -0.000 0.000) 0.000 5.680 ( -0.000 -0.000 0.000) 0.000 5.777 ( -0.000 0.000 0.000) 0.000 6.112 ( 0.000 0.000 0.000) 0.000 6.267 ( -0.000 -0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.641 ( -0.000 -0.000 0.000) 0.000 6.796 ( 0.000 0.000 0.000) 0.000 6.982 ( 0.000 -0.000 0.000) 0.000 7.223 ( 0.000 0.000 0.000) 0.000 7.364 ( 0.000 -0.000 0.000) 0.000 7.417 ( -0.000 0.000 0.000) 0.000 7.537 ( 0.000 0.000 0.000) 0.000 7.698 ( 0.000 0.000 0.000) 0.000 7.863 ( 0.000 0.000 0.000) 0.000 8.394 ( 0.000 -0.000 0.000) 0.000 8.404 ( -0.000 0.000 0.000) 0.000 8.510 ( 0.000 0.000 0.000) 0.000 9.043 ( 0.000 0.000 0.000) 0.000 9.372 ( 0.000 0.000 0.000) 0.000 9.869 ( 0.000 -0.000 0.000) 0.000 9.892 ( 0.000 -0.000 0.000) 0.000 10.007 ( 0.000 0.000 0.000) 0.000 10.178 ( 0.000 0.000 0.000) 0.000 10.578 ( 0.000 -0.000 0.000) 0.000 10.589 ( 0.000 0.000 0.000) 0.000 11.181 ( 0.000 0.000 0.000) 0.000 11.256 ( -0.000 0.000 0.000) 0.000 11.341 ( 0.000 0.000 0.000) 0.000 11.435 ( 0.000 0.000 0.000) 0.000 11.809 ( 0.000 0.000 0.000) 0.000 11.987 ( 0.000 -0.000 0.000) 0.000 12.112 ( 0.000 0.000 0.000) 0.000 12.856 ( 0.000 0.000 0.000) 0.000 12.892 ( 0.000 0.000 0.000) 0.000 13.190 ( 0.000 0.000 0.000) 0.000 13.263 ( 0.000 0.000 0.000) 0.000 14.606 ( 0.000 0.000 0.000) 0.000 15.432 ( 0.000 0.000 0.000) 0.000 15.474 ( 0.000 0.000 0.000) 0.000 15.581 ( 0.000 0.000 0.000) 0.000 15.602 ( 0.000 0.000 0.000) 0.000 15.737 ( 0.000 0.000 0.000) 0.000 15.881 ( 0.000 0.000 0.000) 0.000 17.983 ( 0.000 0.000 0.000) 0.000 18.157 ( 0.000 0.000 0.000) 0.000 18.324 ( 0.000 0.000 0.000) 0.000 19.021 ( 0.000 0.000 0.000) 0.000 21.001 ( 0.000 0.000 0.000) 0.000 21.155 ( 0.000 0.000 0.000) 0.000 21.187 ( 0.000 -0.000 0.000) 0.000 21.333 ( 0.000 0.000 0.000) 0.000 22.577 ( 0.000 0.000 0.000) 0.000 22.817 ( -0.000 0.000 0.000) 0.000 22.831 ( 0.000 -0.000 0.000) 0.000 23.198 ( 0.000 0.000 0.000) 0.000 23.842 ( 0.000 0.000 0.000) 0.000 24.109 ( 0.000 0.000 0.000) 0.000 24.788 ( 0.000 0.000 0.000) 0.000 27.502 ( 0.000 0.000 0.000) 0.000 27.517 ( 0.000 0.000 0.000) 0.000 36.241 ( 0.000 0.000 0.000) 0.000 37.908 ( 0.000 0.000 0.000) 0.000 39.028 ( 0.000 -0.000 0.000) 0.000 39.289 ( 0.000 0.000 0.000) 0.000 109.027 ( 0.000 0.000 0.000) 0.000 109.673 ( 0.000 0.000 0.000) 0.000 109.746 ( 0.000 0.000 0.000) 0.000 109.788 ( 0.000 0.000 0.000) 0.000 109.828 ( 0.000 0.000 0.000) 0.000 109.864 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/72) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 15.747 27.276 0.000) 31.495 1.833 ( 24.179 43.707 0.000) 49.950 2.863 ( 23.309 37.356 0.000) 44.032 3.228 ( -13.277 -23.231 0.000) 26.758 3.444 ( -8.017 -13.555 0.000) 15.749 3.991 ( 7.681 13.256 0.000) 15.321 4.865 ( 3.384 4.879 0.000) 5.938 5.085 ( -7.550 -5.288 0.000) 9.218 5.235 ( 7.982 15.240 0.000) 17.204 5.543 ( 11.751 17.942 0.000) 21.447 5.799 ( 11.886 17.071 0.000) 20.801 6.021 ( 13.413 22.189 0.000) 25.928 6.294 ( -3.265 -5.354 0.000) 6.271 6.922 ( -6.901 -18.298 0.000) 19.556 7.184 ( -2.122 -1.701 0.000) 2.719 7.293 ( -8.883 -19.457 0.000) 21.389 7.339 ( -5.053 -11.159 0.000) 12.250 7.548 ( -11.317 0.585 0.000) 11.332 7.616 ( -2.250 -2.342 0.000) 3.247 7.748 ( -2.602 -6.017 0.000) 6.556 7.856 ( -1.317 -1.709 0.000) 2.158 7.863 ( 9.098 0.852 0.000) 9.138 8.305 ( -17.797 -9.653 0.000) 20.246 8.432 ( 3.290 5.725 0.000) 6.603 8.496 ( 6.435 -5.702 0.000) 8.598 9.380 ( -12.451 -23.963 0.000) 27.005 9.522 ( -8.293 -20.427 0.000) 22.047 9.923 ( -1.052 -1.778 0.000) 2.065 9.927 ( -16.175 -10.036 0.000) 19.035 9.991 ( -0.220 -0.429 0.000) 0.482 10.346 ( -0.773 3.769 0.000) 3.848 10.389 ( 13.395 5.026 0.000) 14.307 10.693 ( 0.522 8.219 0.000) 8.236 11.000 ( -0.151 11.616 0.000) 11.617 11.336 ( 0.790 1.418 0.000) 1.623 11.373 ( 2.655 -8.131 0.000) 8.554 11.374 ( 1.336 2.265 0.000) 2.630 11.783 ( 8.237 -13.852 0.000) 16.116 11.840 ( -0.916 -1.585 0.000) 1.830 12.191 ( -1.722 25.209 0.000) 25.268 12.462 ( 6.248 5.441 0.000) 8.285 12.816 ( 0.823 8.726 0.000) 8.764 13.160 ( 0.984 1.704 0.000) 1.968 13.256 ( 6.818 8.231 0.000) 10.688 14.789 ( -7.493 -14.823 0.000) 16.610 15.418 ( 0.599 -3.042 0.000) 3.100 15.508 ( -1.335 4.507 0.000) 4.701 15.596 ( -0.371 -0.642 0.000) 0.742 15.606 ( -0.239 -0.414 0.000) 0.478 15.792 ( 4.000 4.019 0.000) 5.670 15.868 ( -6.293 -9.132 0.000) 11.090 18.077 ( -1.690 -4.941 0.000) 5.222 18.195 ( -2.813 3.421 0.000) 4.429 18.255 ( 3.405 -1.048 0.000) 3.562 18.820 ( 6.949 12.169 0.000) 14.014 21.038 ( -0.901 -1.561 0.000) 1.803 21.128 ( -0.945 -1.635 0.000) 1.888 21.218 ( 0.886 1.533 0.000) 1.771 21.287 ( 1.142 1.978 0.000) 2.284 22.601 ( -0.582 -0.880 0.000) 1.055 22.801 ( -0.477 0.001 0.000) 0.477 22.888 ( 1.220 0.898 0.000) 1.515 23.040 ( 1.768 3.470 0.000) 3.894 23.845 ( 2.922 4.838 0.000) 5.652 24.113 ( -0.122 -0.212 0.000) 0.245 24.890 ( -5.545 -9.539 0.000) 11.033 27.489 ( 0.367 0.614 0.000) 0.715 27.528 ( -0.232 -0.393 0.000) 0.456 36.229 ( 1.263 2.305 0.000) 2.629 38.163 ( -3.407 -6.730 0.000) 7.543 38.776 ( -4.512 -6.800 0.000) 8.161 39.322 ( 6.218 10.475 0.000) 12.182 109.027 ( 0.003 0.005 0.000) 0.006 109.672 ( 0.328 0.556 0.000) 0.645 109.754 ( -0.173 -0.187 0.000) 0.255 109.778 ( -0.505 -1.003 0.000) 1.123 109.844 ( 0.097 0.262 0.000) 0.279 109.851 ( 0.260 0.381 0.000) 0.461 ======================= Grid point 9 (6/72) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 12.837 22.041 0.000) 25.506 2.446 ( -12.847 45.988 0.000) 47.749 2.704 ( -14.695 -17.741 0.000) 23.037 3.244 ( 0.630 -10.702 0.000) 10.721 3.416 ( 28.019 -12.313 0.000) 30.605 4.616 ( 8.095 24.870 0.000) 26.154 4.841 ( 4.014 -6.335 0.000) 7.500 4.930 ( -4.223 9.457 0.000) 10.357 5.574 ( 12.354 7.696 0.000) 14.555 5.896 ( 5.880 10.211 0.000) 11.783 6.086 ( -4.990 -12.011 0.000) 13.006 6.129 ( 10.472 1.694 0.000) 10.608 6.542 ( 14.470 18.648 0.000) 23.604 6.568 ( -16.556 -15.731 0.000) 22.838 6.986 ( 3.196 -1.292 0.000) 3.447 6.999 ( -14.486 -3.606 0.000) 14.928 7.219 ( -0.143 -3.622 0.000) 3.625 7.367 ( -18.433 1.232 0.000) 18.474 7.538 ( -1.698 -1.793 0.000) 2.470 7.661 ( 0.338 -5.700 0.000) 5.710 7.708 ( -7.420 -0.015 0.000) 7.420 7.824 ( 0.636 -2.561 0.000) 2.639 8.166 ( 3.703 -5.140 0.000) 6.335 8.527 ( 0.949 3.457 0.000) 3.585 8.588 ( -1.481 3.537 0.000) 3.834 8.991 ( -0.699 -6.248 0.000) 6.287 9.201 ( -0.980 -29.011 0.000) 29.027 9.629 ( 0.243 -11.568 0.000) 11.571 9.892 ( -1.452 0.804 0.000) 1.660 9.982 ( 0.851 -2.016 0.000) 2.189 10.382 ( -1.811 6.430 0.000) 6.680 10.621 ( -0.618 8.720 0.000) 8.742 10.750 ( -3.790 12.488 0.000) 13.050 11.063 ( 4.354 -1.381 0.000) 4.568 11.317 ( -2.810 -2.916 0.000) 4.049 11.360 ( -0.428 2.011 0.000) 2.056 11.418 ( 1.531 0.188 0.000) 1.542 11.727 ( 5.185 -19.794 0.000) 20.462 11.808 ( -0.577 -1.045 0.000) 1.194 12.393 ( -5.223 22.030 0.000) 22.641 12.701 ( 12.837 1.763 0.000) 12.957 12.858 ( -0.996 -1.043 0.000) 1.442 13.190 ( 0.494 0.850 0.000) 0.983 13.498 ( -1.619 21.065 0.000) 21.127 14.502 ( -1.813 -17.638 0.000) 17.731 15.375 ( 1.006 -4.713 0.000) 4.819 15.530 ( -2.787 3.741 0.000) 4.665 15.585 ( -0.330 -0.055 0.000) 0.334 15.599 ( 0.019 -0.476 0.000) 0.476 15.704 ( -0.410 -6.559 0.000) 6.571 15.875 ( 1.444 2.039 0.000) 2.498 17.996 ( -1.926 -2.040 0.000) 2.805 18.193 ( -1.333 3.298 0.000) 3.557 18.293 ( 1.870 -1.845 0.000) 2.627 19.035 ( 3.040 6.876 0.000) 7.518 21.015 ( -0.920 0.544 0.000) 1.069 21.101 ( 0.947 -3.040 0.000) 3.185 21.241 ( -1.060 2.950 0.000) 3.135 21.318 ( 1.124 -0.296 0.000) 1.162 22.584 ( -0.477 -0.102 0.000) 0.487 22.809 ( 0.427 0.704 0.000) 0.823 22.895 ( -2.730 3.841 0.000) 4.712 23.110 ( 4.748 -3.465 0.000) 5.878 23.965 ( -1.660 12.360 0.000) 12.471 24.109 ( -0.062 -0.107 0.000) 0.123 24.681 ( -0.283 -14.566 0.000) 14.569 27.502 ( 0.326 0.479 0.000) 0.580 27.518 ( -0.294 -0.327 0.000) 0.440 36.269 ( -0.243 2.803 0.000) 2.814 38.044 ( -8.150 6.601 0.000) 10.488 38.689 ( 9.623 -19.384 0.000) 21.641 39.473 ( -1.755 10.094 0.000) 10.245 109.027 ( 0.001 0.002 0.000) 0.003 109.684 ( -0.209 1.222 0.000) 1.239 109.747 ( -0.237 -0.205 0.000) 0.313 109.764 ( 0.612 -1.762 0.000) 1.865 109.844 ( -0.504 0.813 0.000) 0.957 109.861 ( 0.337 -0.059 0.000) 0.342 ======================= Grid point 10 (7/72) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( -25.508 -0.099 0.000) 25.508 2.466 ( -32.985 35.227 0.000) 48.259 2.703 ( 22.665 3.862 0.000) 22.992 3.244 ( 9.039 -5.914 0.000) 10.802 3.377 ( -4.687 -30.906 0.000) 31.260 4.538 ( -20.139 4.925 0.000) 20.732 4.927 ( -6.357 8.385 0.000) 10.523 5.010 ( 1.259 -9.968 0.000) 10.047 5.585 ( -12.488 -7.098 0.000) 14.364 5.915 ( 0.572 6.307 0.000) 6.333 5.984 ( -20.241 -7.796 0.000) 21.691 6.076 ( 12.421 -1.351 0.000) 12.494 6.536 ( -22.635 -2.777 0.000) 22.805 6.617 ( 21.729 3.151 0.000) 21.957 6.961 ( -7.387 -2.456 0.000) 7.784 7.038 ( 12.302 12.117 0.000) 17.268 7.179 ( 0.576 -3.520 0.000) 3.567 7.327 ( 15.982 14.512 0.000) 21.588 7.562 ( 3.078 1.189 0.000) 3.300 7.642 ( 4.153 -3.743 0.000) 5.591 7.827 ( 2.136 -1.887 0.000) 2.850 7.934 ( -4.606 23.852 0.000) 24.293 8.049 ( 14.525 -23.878 0.000) 27.949 8.521 ( -8.938 5.119 0.000) 10.300 8.527 ( -3.455 0.902 0.000) 3.571 8.970 ( 9.074 -5.326 0.000) 10.521 9.217 ( 19.765 -9.439 0.000) 21.903 9.688 ( 16.515 -9.440 0.000) 19.022 9.892 ( 0.043 1.663 0.000) 1.663 9.982 ( 1.304 -1.748 0.000) 2.180 10.395 ( -3.855 5.079 0.000) 6.376 10.542 ( -12.806 7.147 0.000) 14.665 10.804 ( -5.344 7.632 0.000) 9.317 11.162 ( 4.687 -6.375 0.000) 7.912 11.240 ( -0.938 2.824 0.000) 2.976 11.360 ( -1.512 1.381 0.000) 2.047 11.418 ( -0.943 -1.237 0.000) 1.555 11.622 ( 4.286 -9.515 0.000) 10.436 11.808 ( 1.194 -0.024 0.000) 1.194 12.456 ( -8.583 13.007 0.000) 15.584 12.693 ( -8.788 -10.341 0.000) 13.571 12.892 ( 4.224 -2.137 0.000) 4.733 13.190 ( -0.983 -0.003 0.000) 0.983 13.486 ( -19.149 13.031 0.000) 23.162 14.493 ( 15.633 -7.154 0.000) 17.192 15.352 ( 1.849 -1.770 0.000) 2.559 15.585 ( 0.213 0.258 0.000) 0.334 15.593 ( 1.162 4.275 0.000) 4.430 15.599 ( 0.402 -0.254 0.000) 0.476 15.659 ( 4.076 -4.110 0.000) 5.788 15.884 ( -1.466 -0.634 0.000) 1.597 17.990 ( 2.151 0.846 0.000) 2.311 18.218 ( -0.338 4.006 0.000) 4.020 18.272 ( -0.863 -3.849 0.000) 3.944 19.035 ( -7.457 0.801 0.000) 7.500 21.015 ( -0.011 1.069 0.000) 1.069 21.101 ( 2.160 -2.341 0.000) 3.185 21.241 ( -2.025 2.393 0.000) 3.135 21.318 ( -0.306 -1.121 0.000) 1.162 22.584 ( 0.394 0.333 0.000) 0.516 22.812 ( -0.533 -0.202 0.000) 0.570 22.891 ( -2.336 4.444 0.000) 5.021 23.112 ( 0.715 -5.823 0.000) 5.867 23.964 ( -9.970 7.650 0.000) 12.567 24.109 ( 0.123 -0.000 0.000) 0.123 24.681 ( 12.776 -7.037 0.000) 14.586 27.502 ( -0.584 -0.033 0.000) 0.585 27.519 ( 0.431 0.083 0.000) 0.439 36.270 ( -2.253 1.593 0.000) 2.759 38.040 ( -1.884 10.317 0.000) 10.487 38.694 ( 12.260 -18.017 0.000) 21.793 39.472 ( -7.955 6.618 0.000) 10.348 109.027 ( -0.003 0.000 0.000) 0.003 109.684 ( -0.956 0.790 0.000) 1.241 109.748 ( 0.304 0.187 0.000) 0.357 109.763 ( 1.205 -1.488 0.000) 1.915 109.844 ( -0.435 0.842 0.000) 0.948 109.860 ( -0.126 -0.326 0.000) 0.350 ======================= Grid point 15 (8/72) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( -10.333 -20.667 0.000) 23.106 2.260 ( 10.333 20.667 0.000) 23.106 3.118 ( -0.000 -0.000 0.000) 0.000 3.235 ( -4.374 -8.748 0.000) 9.780 3.235 ( 4.374 8.748 0.000) 9.780 4.230 ( -0.000 -0.000 0.000) 0.000 5.055 ( -0.000 0.000 0.000) 0.000 5.333 ( 0.000 -0.000 0.000) 0.000 5.796 ( -5.859 -11.718 0.000) 13.101 5.796 ( 5.859 11.718 0.000) 13.101 6.010 ( -3.622 -7.244 0.000) 8.099 6.010 ( 3.622 7.244 0.000) 8.099 6.344 ( -0.000 -0.000 0.000) 0.000 6.789 ( 0.000 -0.000 0.000) 0.000 7.059 ( -3.786 -7.571 0.000) 8.465 7.059 ( 3.786 7.571 0.000) 8.465 7.241 ( -0.000 0.000 0.000) 0.000 7.409 ( -8.516 -17.032 0.000) 19.042 7.409 ( 8.516 17.032 0.000) 19.042 7.550 ( -1.166 -2.332 0.000) 2.607 7.550 ( 1.166 2.332 0.000) 2.607 7.795 ( -0.000 0.000 0.000) 0.000 8.439 ( -10.656 -21.311 0.000) 23.827 8.439 ( 10.656 21.311 0.000) 23.827 8.568 ( -0.000 -0.000 0.000) 0.000 8.867 ( -4.268 -8.536 0.000) 9.544 8.867 ( 4.268 8.536 0.000) 9.544 9.470 ( -0.000 -0.000 0.000) 0.000 9.930 ( -1.106 -2.213 0.000) 2.474 9.930 ( 1.106 2.213 0.000) 2.474 10.442 ( 0.000 -0.000 0.000) 0.000 10.882 ( -6.219 -12.438 0.000) 13.906 10.882 ( 6.219 12.438 0.000) 13.906 10.906 ( -0.000 -0.000 0.000) 0.000 11.402 ( -0.719 -1.438 0.000) 1.608 11.402 ( 0.719 1.438 0.000) 1.608 11.409 ( -4.590 -9.181 0.000) 10.264 11.409 ( 4.590 9.181 0.000) 10.264 11.795 ( -0.000 -0.000 0.000) 0.000 12.698 ( -0.000 0.000 0.000) 0.000 12.745 ( -3.561 -7.122 0.000) 7.963 12.745 ( 3.561 7.122 0.000) 7.963 13.200 ( -0.000 -0.000 0.000) 0.000 14.025 ( -11.396 -22.792 0.000) 25.482 14.025 ( 11.396 22.792 0.000) 25.482 15.322 ( 0.000 -0.000 0.000) 0.000 15.588 ( -0.174 -0.349 0.000) 0.390 15.588 ( 0.174 0.349 0.000) 0.390 15.595 ( -0.944 -1.888 0.000) 2.111 15.595 ( 0.944 1.888 0.000) 2.111 15.900 ( -0.000 -0.000 0.000) 0.000 17.974 ( -0.000 -0.000 0.000) 0.000 18.250 ( -0.649 -1.299 0.000) 1.452 18.250 ( 0.649 1.299 0.000) 1.452 19.120 ( 0.000 -0.000 0.000) 0.000 21.044 ( -0.946 -1.892 0.000) 2.115 21.044 ( 0.946 1.892 0.000) 2.115 21.294 ( -0.848 -1.695 0.000) 1.895 21.294 ( 0.848 1.695 0.000) 1.895 22.583 ( -0.000 -0.000 0.000) 0.000 22.819 ( -0.000 0.000 0.000) 0.000 23.003 ( -2.591 -5.182 0.000) 5.794 23.003 ( 2.591 5.182 0.000) 5.794 24.108 ( -0.000 -0.000 0.000) 0.000 24.310 ( -8.262 -16.525 0.000) 18.475 24.310 ( 8.262 16.525 0.000) 18.475 27.511 ( -0.171 -0.343 0.000) 0.383 27.511 ( 0.171 0.343 0.000) 0.383 36.306 ( -0.000 -0.000 0.000) 0.000 38.295 ( -7.279 -14.559 0.000) 16.277 38.295 ( 7.279 14.559 0.000) 16.277 39.583 ( 0.000 -0.000 0.000) 0.000 109.027 ( -0.000 0.000 0.000) 0.000 109.719 ( -0.846 -1.692 0.000) 1.892 109.719 ( 0.846 1.692 0.000) 1.892 109.749 ( 0.000 -0.000 0.000) 0.000 109.856 ( -0.158 -0.316 0.000) 0.353 109.856 ( 0.158 0.316 0.000) 0.353 ======================= Grid point 43 (9/72) ======================= q-point: ( 0.00 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.000 0.000 30.544) 30.544 0.531 ( 0.000 0.000 30.544) 30.544 1.577 ( 0.000 0.000 78.818) 78.818 4.026 ( 0.000 -0.000 8.684) 8.684 4.026 ( 0.000 0.000 8.684) 8.684 4.456 ( -0.000 -0.000 8.156) 8.156 4.922 ( 0.000 -0.000 19.515) 19.515 4.922 ( -0.000 0.000 19.515) 19.515 5.173 ( 0.000 0.000 -3.639) 3.639 5.177 ( -0.000 0.000 14.820) 14.820 5.177 ( -0.000 0.000 14.820) 14.820 6.208 ( -0.000 -0.000 11.906) 11.906 6.579 ( 0.000 0.000 18.812) 18.812 6.982 ( -0.000 -0.000 -17.343) 17.343 7.411 ( 0.000 0.000 1.793) 1.793 7.411 ( 0.000 -0.000 1.793) 1.793 7.849 ( 0.000 0.000 16.120) 16.120 7.849 ( 0.000 0.000 16.120) 16.120 7.944 ( 0.000 -0.000 4.529) 4.529 7.944 ( 0.000 0.000 4.529) 4.529 7.953 ( 0.000 0.000 23.081) 23.081 8.020 ( -0.000 0.000 9.719) 9.719 8.756 ( -0.000 -0.000 8.330) 8.330 8.756 ( -0.000 0.000 8.330) 8.330 9.822 ( -0.000 0.000 -14.218) 14.218 9.822 ( 0.000 0.000 -14.218) 14.218 10.018 ( 0.000 0.000 -0.676) 0.676 10.212 ( 0.000 -0.000 -1.145) 1.145 10.212 ( -0.000 -0.000 -1.145) 1.145 10.367 ( -0.000 0.000 -9.855) 9.855 10.367 ( 0.000 0.000 -9.855) 9.855 10.390 ( 0.000 0.000 0.649) 0.649 10.390 ( 0.000 -0.000 0.649) 0.649 11.287 ( 0.000 0.000 -4.910) 4.910 11.391 ( 0.000 0.000 7.938) 7.938 11.391 ( 0.000 0.000 7.938) 7.938 11.590 ( -0.000 0.000 0.920) 0.920 11.590 ( 0.000 0.000 0.920) 0.920 11.764 ( 0.000 0.000 -9.539) 9.539 12.029 ( -0.000 0.000 3.574) 3.574 12.300 ( 0.000 0.000 -6.743) 6.743 12.713 ( 0.000 0.000 -32.611) 32.611 13.128 ( 0.000 0.000 0.567) 0.567 13.128 ( -0.000 0.000 0.567) 0.567 15.223 ( 0.000 0.000 -3.033) 3.033 15.223 ( 0.000 0.000 -3.033) 3.033 15.475 ( 0.000 0.000 -10.795) 10.795 15.490 ( 0.000 -0.000 -3.602) 3.602 15.787 ( -0.000 -0.000 16.199) 16.199 15.787 ( 0.000 -0.000 16.199) 16.199 17.563 ( 0.000 0.000 46.735) 46.735 18.175 ( 0.000 0.000 -2.766) 2.766 18.175 ( 0.000 0.000 -2.766) 2.766 18.227 ( -0.000 0.000 0.085) 0.085 18.227 ( 0.000 0.000 0.085) 0.085 20.876 ( 0.000 0.000 -24.214) 24.214 20.876 ( -0.000 0.000 -24.214) 24.214 21.226 ( 0.000 0.000 6.476) 6.476 22.551 ( -0.000 -0.000 -28.373) 28.373 22.604 ( -0.000 0.000 -1.930) 1.930 22.999 ( 0.000 0.000 6.484) 6.484 23.120 ( 0.000 -0.000 22.611) 22.611 23.120 ( 0.000 0.000 22.611) 22.611 23.763 ( -0.000 -0.000 0.505) 0.505 23.763 ( 0.000 0.000 0.505) 0.505 24.449 ( 0.000 0.000 26.736) 26.736 27.441 ( 0.000 0.000 -3.010) 3.010 27.521 ( 0.000 0.000 -1.625) 1.625 36.142 ( -0.000 0.000 -3.400) 3.400 36.142 ( -0.000 -0.000 -3.400) 3.400 38.803 ( -0.000 -0.000 -11.021) 11.021 38.803 ( 0.000 0.000 -11.021) 11.021 109.036 ( -0.000 0.000 0.899) 0.899 109.654 ( 0.000 -0.000 -0.830) 0.830 109.654 ( 0.000 0.000 -0.830) 0.830 109.748 ( -0.000 0.000 -1.264) 1.264 109.827 ( 0.000 -0.000 -1.123) 1.123 109.827 ( 0.000 0.000 -1.123) 1.123 ======================= Grid point 44 (10/72) ======================= q-point: ( 0.17 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 33.679 18.814 14.836) 41.333 1.530 ( 24.827 14.674 44.428) 52.967 2.069 ( 54.579 31.742 33.174) 71.323 3.811 ( -15.248 -9.126 17.846) 25.185 3.882 ( -7.697 -4.449 12.474) 15.317 4.186 ( -16.797 -8.869 14.111) 23.662 4.951 ( 1.985 2.991 11.200) 11.761 5.065 ( 7.679 -2.586 5.295) 9.680 5.184 ( 7.688 6.656 5.208) 11.425 5.375 ( 10.374 10.554 16.426) 22.110 5.542 ( 21.177 9.906 12.947) 26.725 6.173 ( 1.765 1.113 21.041) 21.144 6.553 ( -2.460 -1.440 18.425) 18.644 6.998 ( 0.796 0.866 -14.756) 14.803 7.226 ( -13.633 -7.314 2.824) 15.727 7.429 ( -0.185 -1.331 1.843) 2.281 7.769 ( -8.392 -4.876 12.760) 16.032 7.834 ( -1.919 -1.749 15.858) 16.069 7.875 ( -3.074 -1.806 13.715) 14.171 7.900 ( -3.857 -2.104 5.820) 7.292 7.941 ( -5.113 -2.202 10.557) 11.935 7.996 ( 1.186 1.019 13.530) 13.620 8.588 ( -11.009 -7.734 9.486) 16.462 8.675 ( -5.065 -1.454 7.162) 8.891 9.348 ( -40.164 -24.125 14.434) 49.025 9.606 ( -21.303 -10.776 -10.631) 26.133 9.947 ( -14.151 -6.607 -0.457) 15.624 10.067 ( -0.063 0.293 4.470) 4.480 10.116 ( -4.523 -12.429 11.786) 17.716 10.209 ( -4.855 3.074 5.742) 8.124 10.295 ( -0.076 1.008 1.164) 1.542 10.341 ( -3.998 -0.582 0.889) 4.137 10.483 ( 3.765 1.171 -6.997) 8.031 10.953 ( -8.138 -9.130 26.374) 29.072 11.352 ( 1.941 0.365 0.184) 1.984 11.404 ( 0.767 2.551 6.025) 6.588 11.488 ( 1.634 7.483 5.091) 9.197 11.643 ( -2.345 -2.384 -5.875) 6.760 11.820 ( 9.879 3.647 -4.101) 11.301 12.039 ( 2.267 1.371 3.146) 4.113 12.300 ( -0.463 0.116 -12.581) 12.591 12.624 ( 3.108 0.049 -7.775) 8.373 12.841 ( -0.083 -0.444 -9.602) 9.612 13.158 ( 2.033 1.762 0.630) 2.763 15.005 ( -13.635 -4.819 -2.974) 14.764 15.231 ( -1.538 -8.877 -13.347) 16.103 15.379 ( 2.022 7.697 -8.112) 11.364 15.632 ( 7.238 1.994 -3.538) 8.299 15.802 ( 1.267 1.455 16.759) 16.869 16.011 ( 5.667 3.234 22.030) 22.976 16.710 ( -26.932 -15.546 60.610) 68.122 18.123 ( -4.355 -1.517 -2.346) 5.174 18.171 ( 1.467 -2.049 -1.914) 3.164 18.222 ( -0.933 1.504 -0.994) 2.030 18.615 ( 14.817 8.442 3.169) 17.345 20.865 ( -0.677 -0.638 -22.869) 22.887 20.887 ( 0.815 0.721 -23.574) 23.599 21.242 ( 1.146 0.648 5.321) 5.482 21.601 ( -23.958 -13.823 30.064) 40.852 22.526 ( -1.829 -0.940 -28.200) 28.275 22.656 ( -0.833 -0.496 4.568) 4.670 23.108 ( -0.512 -1.052 22.516) 22.546 23.178 ( 4.192 3.100 21.072) 21.708 23.783 ( 1.455 0.782 0.373) 1.694 24.453 ( 0.186 0.214 27.118) 27.120 24.747 ( 12.516 7.163 -20.799) 25.309 27.445 ( 0.314 0.182 -3.198) 3.218 27.496 ( -0.849 -0.491 -2.933) 3.092 36.159 ( 1.255 0.704 -3.337) 3.634 37.438 ( 39.030 22.593 -56.233) 72.083 38.802 ( 3.192 0.801 -15.273) 15.624 38.827 ( 1.332 1.772 -11.434) 11.647 109.036 ( -0.002 -0.001 0.888) 0.888 109.656 ( 0.172 0.101 -0.851) 0.874 109.725 ( 2.386 1.364 -4.141) 4.970 109.746 ( -0.111 -0.050 -1.308) 1.314 109.825 ( -0.174 -0.108 -1.108) 1.127 109.833 ( 0.437 0.258 -1.219) 1.321 ======================= Grid point 45 (11/72) ======================= q-point: ( 0.33 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 22.886 10.735 12.318) 28.120 1.982 ( 16.772 10.762 49.764) 53.606 3.186 ( -5.294 -2.255 14.419) 15.525 3.723 ( 7.779 19.297 23.018) 31.028 3.777 ( 25.589 7.157 24.713) 36.287 3.848 ( -3.374 -6.990 5.775) 9.675 4.924 ( -4.563 0.018 9.433) 10.479 5.165 ( 10.710 -5.856 3.590) 12.724 5.532 ( 13.176 7.599 9.838) 18.115 5.742 ( 12.956 16.527 10.516) 23.485 5.977 ( 13.619 5.187 8.307) 16.775 6.349 ( 6.416 6.714 8.845) 12.825 6.442 ( -5.375 -4.303 16.713) 18.076 6.893 ( -8.759 0.104 8.372) 12.117 7.032 ( -0.566 -1.938 -6.848) 7.139 7.189 ( -16.927 -12.739 6.985) 22.306 7.480 ( -14.019 -6.220 14.600) 21.175 7.661 ( -7.445 -13.602 7.347) 17.159 7.733 ( -13.320 -1.432 13.644) 19.121 7.782 ( -0.858 -4.390 15.061) 15.711 7.892 ( -2.593 2.774 7.976) 8.834 7.958 ( -3.542 -3.407 12.493) 13.425 8.395 ( 1.621 -4.533 8.888) 10.108 8.554 ( -10.506 1.614 4.732) 11.635 8.716 ( -8.390 -3.873 16.094) 18.558 9.065 ( -13.564 -9.999 -6.110) 17.925 9.618 ( -15.616 -3.710 0.292) 16.053 9.985 ( 3.242 -10.869 5.913) 12.791 10.095 ( 1.408 -2.877 3.207) 4.533 10.142 ( -3.921 1.736 12.592) 13.302 10.254 ( -3.583 2.085 11.283) 12.021 10.431 ( 2.833 8.514 -2.019) 9.197 10.539 ( 3.196 -2.518 -7.382) 8.429 10.974 ( 7.033 -0.448 -1.347) 7.175 11.361 ( -5.312 -7.260 -2.342) 9.296 11.386 ( -3.892 2.581 -0.415) 4.689 11.461 ( 2.467 -0.519 4.968) 5.571 11.709 ( -2.347 18.308 -5.830) 19.357 11.931 ( 1.277 0.219 4.585) 4.765 12.104 ( 4.688 -10.450 -6.182) 13.015 12.468 ( 10.622 10.744 -15.704) 21.791 12.779 ( 9.283 -1.017 -5.813) 11.000 12.883 ( 2.517 0.537 -16.049) 16.254 13.227 ( 1.906 3.292 0.782) 3.883 14.729 ( -10.763 -2.096 -1.993) 11.145 15.065 ( -4.693 -7.396 -22.717) 24.348 15.550 ( 4.900 6.062 -5.269) 9.409 15.719 ( 3.037 -1.985 2.934) 4.666 15.869 ( 2.322 2.828 12.288) 12.821 16.051 ( -0.109 0.075 36.143) 36.143 16.290 ( -10.752 -6.228 42.041) 43.838 18.014 ( -4.459 -1.707 -2.367) 5.329 18.168 ( 0.807 -2.766 -0.283) 2.896 18.251 ( 0.911 3.199 -3.155) 4.585 18.927 ( 9.912 5.556 4.456) 12.205 20.846 ( -0.445 -0.719 -20.801) 20.818 20.917 ( 1.066 1.112 -21.758) 21.813 21.270 ( 0.900 0.266 4.600) 4.695 21.331 ( -4.089 -2.120 12.197) 13.037 22.478 ( -1.842 -0.797 -28.973) 29.043 22.638 ( -0.573 -0.350 4.571) 4.620 23.088 ( -0.265 -0.972 22.290) 22.313 23.315 ( 5.408 3.832 18.862) 19.993 23.818 ( 1.290 0.425 0.006) 1.358 24.455 ( -0.385 0.203 27.158) 27.161 24.799 ( -2.613 -1.725 -6.889) 7.567 27.455 ( 0.413 0.247 -3.602) 3.634 27.482 ( -0.391 -0.231 -3.855) 3.882 36.193 ( 1.272 0.666 -3.211) 3.517 37.780 ( 0.045 0.313 -22.695) 22.697 38.875 ( 2.579 -0.270 -12.241) 12.513 38.952 ( 5.790 4.879 -24.029) 25.193 109.036 ( 0.003 0.002 0.877) 0.877 109.661 ( 0.184 0.112 -0.895) 0.920 109.737 ( -0.187 -0.168 -1.403) 1.425 109.759 ( 0.454 0.329 -2.623) 2.682 109.820 ( -0.183 -0.126 -1.075) 1.098 109.845 ( 0.406 0.242 -1.359) 1.439 ======================= Grid point 46 (12/72) ======================= q-point: (-0.50 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 0.000 0.000 14.202) 14.202 2.282 ( 0.000 0.000 44.869) 44.869 2.923 ( 0.000 0.000 25.021) 25.021 3.629 ( 0.000 -0.000 24.544) 24.544 3.833 ( 0.000 0.000 6.531) 6.531 4.552 ( 0.000 -0.000 11.578) 11.578 4.871 ( 0.000 0.000 7.331) 7.331 5.318 ( 0.000 0.000 13.817) 13.817 5.647 ( -0.000 0.000 1.148) 1.148 5.996 ( -0.000 -0.000 13.983) 13.983 6.149 ( -0.000 -0.000 -5.535) 5.535 6.271 ( 0.000 0.000 14.544) 14.544 6.455 ( 0.000 0.000 4.744) 4.744 6.789 ( 0.000 0.000 -0.262) 0.262 6.955 ( -0.000 0.000 25.877) 25.877 7.061 ( -0.000 -0.000 4.474) 4.474 7.230 ( 0.000 0.000 2.801) 2.801 7.461 ( 0.000 0.000 8.832) 8.832 7.524 ( 0.000 0.000 12.594) 12.594 7.744 ( 0.000 0.000 17.556) 17.556 7.892 ( 0.000 0.000 17.924) 17.924 7.905 ( 0.000 -0.000 4.408) 4.408 8.340 ( 0.000 0.000 -3.330) 3.330 8.506 ( 0.000 0.000 11.785) 11.785 8.641 ( 0.000 -0.000 8.839) 8.839 8.976 ( 0.000 0.000 -5.302) 5.302 9.396 ( 0.000 0.000 1.991) 1.991 9.955 ( 0.000 -0.000 5.812) 5.812 10.088 ( 0.000 0.000 5.119) 5.119 10.116 ( 0.000 0.000 13.162) 13.162 10.233 ( 0.000 0.000 11.293) 11.293 10.513 ( 0.000 -0.000 -5.791) 5.791 10.556 ( 0.000 0.000 -1.639) 1.639 11.119 ( 0.000 0.000 -3.656) 3.656 11.154 ( -0.000 -0.000 -7.971) 7.971 11.387 ( 0.000 0.000 1.509) 1.509 11.485 ( 0.000 0.000 4.513) 4.513 11.808 ( 0.000 -0.000 -7.589) 7.589 11.944 ( 0.000 0.000 3.074) 3.074 12.062 ( 0.000 0.000 -5.716) 5.716 12.664 ( 0.000 0.000 -18.313) 18.313 12.863 ( 0.000 0.000 -2.819) 2.819 12.911 ( 0.000 0.000 -17.472) 17.472 13.269 ( 0.000 0.000 0.805) 0.805 14.610 ( 0.000 -0.000 -0.727) 0.727 14.967 ( 0.000 0.000 -25.144) 25.144 15.631 ( 0.000 0.000 -4.581) 4.581 15.735 ( 0.000 0.000 5.781) 5.781 15.910 ( 0.000 0.000 9.872) 9.872 16.088 ( 0.000 0.000 50.123) 50.123 16.113 ( -0.000 -0.000 27.425) 27.425 17.958 ( 0.000 0.000 -2.507) 2.507 18.158 ( 0.000 0.000 0.163) 0.163 18.283 ( 0.000 0.000 -3.678) 3.678 19.055 ( 0.000 0.000 4.012) 4.012 20.837 ( 0.000 0.000 -19.956) 19.956 20.936 ( 0.000 0.000 -20.563) 20.563 21.272 ( 0.000 0.000 8.158) 8.158 21.299 ( 0.000 0.000 4.518) 4.518 22.455 ( 0.000 0.000 -29.781) 29.781 22.630 ( 0.000 0.000 4.838) 4.838 23.080 ( 0.000 0.000 22.146) 22.146 23.399 ( 0.000 0.000 18.030) 18.030 23.833 ( 0.000 0.000 -0.230) 0.230 24.448 ( 0.000 0.000 26.028) 26.028 24.750 ( 0.000 0.000 -2.514) 2.514 27.462 ( 0.000 0.000 -3.905) 3.905 27.476 ( 0.000 0.000 -3.827) 3.827 36.210 ( 0.000 0.000 -3.149) 3.149 37.755 ( 0.000 0.000 -14.373) 14.373 38.900 ( 0.000 -0.000 -12.637) 12.637 39.036 ( 0.000 0.000 -23.908) 23.908 109.036 ( 0.000 0.000 0.874) 0.874 109.663 ( 0.000 0.000 -0.919) 0.919 109.733 ( 0.000 0.000 -1.290) 1.290 109.764 ( 0.000 0.000 -2.230) 2.230 109.817 ( 0.000 0.000 -1.056) 1.056 109.850 ( 0.000 0.000 -1.373) 1.373 ======================= Grid point 51 (13/72) ======================= q-point: ( 0.17 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 9.534 22.997 44.288) 50.805 1.902 ( 23.033 36.072 14.684) 45.247 2.952 ( 22.244 34.118 12.790) 42.690 3.507 ( -11.200 -18.371 24.917) 32.921 3.770 ( -4.992 -9.360 28.185) 30.115 4.031 ( 7.127 11.401 4.509) 14.181 4.923 ( -2.745 -7.279 2.454) 8.157 5.191 ( -5.026 13.560 13.137) 19.538 5.367 ( 10.525 11.830 6.484) 17.111 5.639 ( 14.887 10.803 13.892) 23.050 5.869 ( 5.635 16.033 8.274) 18.902 6.294 ( 6.808 9.393 14.449) 18.529 6.481 ( -3.389 -5.154 17.535) 18.589 6.925 ( -1.422 -10.621 3.571) 11.295 7.055 ( -2.926 -2.334 -6.577) 7.568 7.335 ( -9.379 -11.523 4.927) 15.653 7.618 ( -5.287 -6.873 10.995) 14.003 7.664 ( -8.067 -14.253 14.627) 21.959 7.768 ( -3.838 -4.951 11.896) 13.445 7.850 ( -2.446 -3.630 12.265) 13.022 7.920 ( 0.572 1.744 7.977) 8.185 8.023 ( 2.601 -1.521 13.565) 13.896 8.407 ( -14.212 -9.830 10.443) 20.191 8.548 ( 6.255 -6.699 6.314) 11.130 8.753 ( -12.206 -17.575 15.359) 26.339 9.406 ( -25.062 -9.446 -4.576) 27.171 9.424 ( 4.673 -30.813 0.597) 31.171 9.921 ( -10.189 -7.331 6.484) 14.128 10.108 ( -1.167 -0.024 8.714) 8.792 10.201 ( -3.496 -4.167 16.063) 16.959 10.312 ( 0.257 3.269 -3.274) 4.634 10.387 ( 12.739 6.207 0.906) 14.200 10.598 ( 1.634 7.100 -8.310) 11.051 10.944 ( -2.547 5.992 -0.331) 6.519 11.349 ( -2.117 -6.521 0.275) 6.862 11.421 ( -0.211 0.951 3.674) 3.801 11.470 ( -0.246 1.955 5.838) 6.161 11.697 ( 14.055 -11.966 -1.980) 18.565 11.916 ( -1.002 2.955 1.759) 3.582 12.088 ( -3.252 17.158 -7.786) 19.121 12.359 ( 6.650 3.676 -14.360) 16.247 12.732 ( -0.285 7.935 -7.098) 10.650 12.859 ( 0.814 1.909 -16.155) 16.287 13.266 ( 6.030 8.263 0.600) 10.247 14.732 ( -6.630 -16.847 -5.795) 19.010 15.221 ( -6.516 0.953 -17.607) 18.798 15.409 ( 6.085 0.511 -5.442) 8.180 15.750 ( -0.034 6.838 -2.938) 7.443 15.839 ( 3.573 1.723 17.920) 18.354 16.043 ( -0.596 -1.069 33.160) 33.183 16.355 ( -8.169 -14.190 45.621) 48.470 18.062 ( -1.376 -4.956 -1.399) 5.330 18.156 ( -2.483 2.634 -3.834) 5.273 18.241 ( 2.329 -0.830 -1.035) 2.680 18.861 ( 7.164 12.701 4.857) 15.370 20.859 ( -0.514 0.241 -20.971) 20.979 20.902 ( 1.018 0.586 -22.307) 22.338 21.264 ( 0.567 1.231 4.323) 4.530 21.366 ( -3.574 -6.421 15.453) 17.112 22.487 ( -1.102 -2.349 -28.050) 28.170 22.645 ( -0.257 -0.418 3.855) 3.886 23.124 ( -0.762 1.182 21.512) 21.557 23.230 ( 2.921 2.816 19.490) 19.908 23.847 ( 2.660 5.045 0.503) 5.725 24.457 ( 0.391 -0.009 27.723) 27.726 24.783 ( -2.734 -4.373 -9.443) 10.759 27.452 ( 0.259 0.438 -3.495) 3.531 27.485 ( -0.260 -0.445 -3.771) 3.806 36.195 ( 1.288 2.339 -3.272) 4.223 37.807 ( 4.918 8.001 -31.450) 32.822 38.648 ( -4.798 -7.540 -12.508) 15.373 39.072 ( 7.331 12.344 -20.344) 24.900 109.036 ( 0.002 0.003 0.879) 0.879 109.663 ( 0.298 0.506 -0.914) 1.086 109.741 ( -0.354 -0.050 -1.327) 1.375 109.745 ( 0.311 -0.029 -2.815) 2.832 109.828 ( 0.109 0.231 -1.374) 1.398 109.839 ( 0.216 0.348 -1.235) 1.301 ======================= Grid point 52 (14/72) ======================= q-point: ( 0.33 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 8.261 17.511 39.144) 43.670 2.536 ( -3.672 41.131 12.948) 43.277 3.009 ( -16.784 -9.504 26.581) 32.842 3.533 ( 20.948 -11.462 19.523) 30.843 3.563 ( 2.858 -11.639 21.715) 24.802 4.656 ( 11.452 33.942 1.001) 35.836 4.704 ( 0.617 -22.470 2.398) 22.606 5.253 ( -2.374 16.467 17.736) 24.317 5.700 ( 11.649 7.190 10.782) 17.426 5.990 ( 7.573 4.613 8.697) 12.421 6.008 ( 3.142 -2.861 -2.255) 4.811 6.315 ( -3.971 -7.308 16.144) 18.160 6.518 ( -1.030 3.611 2.107) 4.305 6.804 ( -5.611 -5.447 8.638) 11.651 6.985 ( 5.333 8.424 13.305) 16.626 7.141 ( -5.431 -3.039 6.239) 8.813 7.318 ( -8.032 -8.426 3.698) 12.214 7.413 ( -13.726 -0.073 12.293) 18.427 7.677 ( -2.600 -4.154 10.849) 11.904 7.732 ( -1.326 -5.035 10.183) 11.437 7.898 ( -3.135 -1.670 14.758) 15.180 7.924 ( -2.363 3.551 10.602) 11.428 8.269 ( 1.574 -7.582 10.355) 12.931 8.536 ( -3.719 1.868 2.507) 4.858 8.671 ( 4.574 -1.762 5.645) 7.476 8.938 ( -5.773 -4.372 -4.122) 8.332 9.194 ( 1.585 -27.959 -0.209) 28.005 9.719 ( 1.408 -9.670 8.547) 12.982 10.101 ( 0.426 -0.689 11.076) 11.106 10.127 ( -1.030 -1.945 16.476) 16.622 10.357 ( -0.963 5.472 -2.664) 6.161 10.631 ( 0.283 10.108 1.985) 10.305 10.664 ( -4.052 10.829 -7.321) 13.686 10.986 ( 5.005 0.034 -6.162) 7.938 11.220 ( -4.240 -5.156 -6.117) 9.054 11.388 ( 1.152 -5.661 -1.040) 5.870 11.485 ( -1.557 4.759 7.029) 8.630 11.743 ( 2.228 -12.124 0.650) 12.344 11.905 ( 0.726 -0.487 8.586) 8.631 12.236 ( -3.844 19.009 -15.279) 24.690 12.601 ( 12.973 1.435 -13.205) 18.567 12.731 ( -1.865 -3.221 -10.530) 11.168 12.905 ( 1.021 1.503 -15.834) 15.938 13.484 ( -1.540 19.365 -0.982) 19.451 14.444 ( -0.496 -20.518 -5.982) 21.378 15.136 ( -7.365 9.014 -17.287) 20.840 15.490 ( 6.108 -6.944 -5.568) 10.795 15.808 ( -0.597 5.586 0.167) 5.621 15.912 ( 0.672 1.714 17.914) 18.008 16.018 ( 2.683 -3.305 41.958) 42.174 16.125 ( -4.391 -7.523 33.546) 34.659 17.981 ( -2.364 -1.475 -1.558) 3.193 18.166 ( 0.295 2.134 -2.651) 3.416 18.258 ( 0.955 -2.099 -2.961) 3.753 19.075 ( 2.748 7.086 4.538) 8.853 20.857 ( -0.786 1.648 -19.436) 19.522 20.924 ( 0.914 -0.599 -20.065) 20.095 21.276 ( -0.300 0.481 6.223) 6.249 21.301 ( -0.392 -0.819 6.459) 6.522 22.449 ( -0.430 -1.608 -28.650) 28.699 22.638 ( -0.345 0.272 3.347) 3.376 23.119 ( -1.920 3.510 20.909) 21.288 23.309 ( 4.600 -3.595 17.732) 18.668 23.964 ( -1.805 12.722 0.555) 12.862 24.458 ( -0.781 -0.005 27.484) 27.495 24.641 ( 1.006 -12.801 -3.197) 13.233 27.462 ( 0.216 0.379 -3.839) 3.864 27.476 ( -0.207 -0.283 -3.903) 3.918 36.237 ( -0.213 2.784 -3.214) 4.258 37.869 ( -4.895 8.362 -16.511) 19.144 38.536 ( 8.399 -19.181 -14.977) 25.744 39.260 ( -1.381 11.418 -19.961) 23.038 109.036 ( 0.001 0.002 0.874) 0.874 109.674 ( -0.194 1.101 -1.028) 1.519 109.733 ( -0.134 -0.398 -1.471) 1.530 109.745 ( 0.566 -1.152 -1.689) 2.121 109.830 ( -0.395 0.730 -1.348) 1.583 109.847 ( 0.308 -0.057 -1.360) 1.396 ======================= Grid point 53 (15/72) ======================= q-point: (-0.50 0.17 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( -18.616 1.036 39.998) 44.130 2.568 ( -34.898 25.896 13.175) 45.410 2.995 ( 17.171 8.424 25.003) 31.479 3.494 ( -2.744 -25.695 17.120) 30.997 3.548 ( 9.059 -5.622 23.220) 25.551 4.599 ( -16.744 1.626 7.076) 18.251 4.784 ( 1.204 -5.593 -1.926) 6.037 5.382 ( -7.937 6.145 21.833) 24.030 5.649 ( -8.846 -5.946 5.804) 12.136 5.904 ( -11.504 -1.991 -2.834) 12.014 6.033 ( -4.372 -4.685 9.900) 11.793 6.272 ( 10.435 1.833 17.342) 20.322 6.514 ( -3.122 2.508 1.479) 4.269 6.891 ( 6.542 -5.662 16.070) 18.251 6.977 ( -12.671 -1.619 6.715) 14.432 7.035 ( 6.751 13.688 -1.020) 15.296 7.286 ( 11.881 4.057 14.594) 19.251 7.493 ( 10.741 7.661 10.992) 17.172 7.687 ( 3.447 -1.445 9.928) 10.608 7.752 ( 6.445 -3.030 10.649) 12.810 7.929 ( 3.650 -0.395 12.381) 12.914 8.009 ( -9.936 17.854 7.653) 21.818 8.159 ( 15.320 -15.161 9.465) 23.540 8.517 ( -5.112 5.316 3.249) 8.059 8.635 ( -0.109 -3.277 6.619) 7.387 8.971 ( 8.167 0.248 0.091) 8.171 9.181 ( 20.529 -13.324 -2.385) 24.590 9.761 ( 11.999 -8.255 7.340) 16.309 10.097 ( 0.640 -0.702 13.105) 13.139 10.132 ( 2.312 -0.313 14.205) 14.395 10.370 ( -3.281 3.556 -2.476) 5.434 10.554 ( -13.577 7.534 2.220) 15.685 10.700 ( -5.342 6.542 -9.176) 12.472 11.063 ( -1.704 -4.504 -6.988) 8.487 11.179 ( 7.959 0.870 -3.964) 8.934 11.391 ( 5.087 -3.657 -2.614) 6.788 11.511 ( -2.126 6.137 9.650) 11.632 11.603 ( -3.972 -5.394 1.700) 6.911 11.918 ( 1.216 -1.217 7.619) 7.811 12.313 ( -6.666 11.722 -14.344) 19.687 12.537 ( -8.938 -9.399 -17.571) 21.839 12.801 ( 6.046 -4.366 -7.969) 10.914 12.904 ( -1.973 -0.064 -15.604) 15.728 13.482 ( -17.050 11.744 -0.543) 20.711 14.420 ( 16.224 -9.082 -6.930) 19.842 15.158 ( -1.882 10.586 -16.085) 19.348 15.480 ( 1.658 -8.953 -6.726) 11.320 15.830 ( -2.511 3.238 -0.400) 4.117 15.897 ( -3.358 0.036 16.905) 17.235 16.010 ( 1.926 -3.626 44.792) 44.980 16.129 ( 8.401 -0.230 32.812) 33.871 17.974 ( 1.867 1.429 -1.573) 2.829 18.204 ( 0.655 2.978 -1.258) 3.298 18.224 ( -0.922 -4.085 -4.319) 6.016 19.076 ( -7.406 1.125 4.651) 8.817 20.862 ( -0.708 1.596 -19.246) 19.325 20.918 ( -0.291 -1.172 -20.159) 20.196 21.285 ( -0.188 0.641 5.670) 5.709 21.293 ( 0.838 -0.215 6.883) 6.938 22.447 ( 1.437 -0.370 -28.607) 28.645 22.638 ( -0.058 0.429 3.409) 3.437 23.128 ( -1.502 3.547 20.895) 21.247 23.301 ( 0.308 -5.909 17.494) 18.468 23.968 ( -9.951 7.885 0.794) 12.721 24.448 ( 0.418 0.426 26.076) 26.083 24.647 ( 10.470 -7.035 -1.883) 12.754 27.462 ( -0.440 0.007 -3.818) 3.843 27.476 ( 0.350 0.034 -3.921) 3.936 36.237 ( -2.256 1.559 -3.220) 4.229 37.866 ( -4.989 8.404 -16.464) 19.146 38.540 ( 12.677 -16.898 -15.004) 25.911 39.259 ( -9.313 6.971 -19.975) 23.116 109.036 ( -0.002 0.000 0.874) 0.874 109.674 ( -0.860 0.717 -1.027) 1.519 109.734 ( 0.462 0.008 -1.472) 1.543 109.744 ( 0.660 -1.151 -1.686) 2.146 109.830 ( -0.422 0.706 -1.352) 1.582 109.847 ( -0.110 -0.299 -1.358) 1.395 ======================= Grid point 58 (16/72) ======================= q-point: ( 0.33 0.33 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.634 ( -7.998 -15.995 32.794) 37.353 2.634 ( 7.998 15.995 32.794) 37.353 3.373 ( -4.216 -8.432 14.300) 17.128 3.373 ( 4.216 8.432 14.300) 17.128 3.413 ( 0.000 -0.000 26.751) 26.751 4.175 ( -0.000 -0.000 -0.810) 0.810 5.029 ( -0.000 0.000 0.854) 0.854 5.703 ( 0.000 0.000 26.653) 26.653 5.786 ( -4.685 -9.370 -1.250) 10.551 5.786 ( 4.685 9.370 -1.250) 10.551 6.131 ( -3.606 -7.211 12.528) 14.898 6.131 ( 3.606 7.211 12.528) 14.898 6.394 ( -0.000 -0.000 7.736) 7.736 7.016 ( 0.000 0.000 15.656) 15.656 7.056 ( -2.857 -5.714 0.886) 6.449 7.056 ( 2.857 5.714 0.886) 6.449 7.266 ( -0.000 0.000 7.560) 7.560 7.532 ( -5.837 -11.674 11.426) 17.346 7.532 ( 5.837 11.674 11.426) 17.346 7.690 ( -2.673 -5.347 12.057) 13.457 7.690 ( 2.673 5.347 12.057) 13.457 7.987 ( -0.000 -0.000 17.343) 17.343 8.456 ( -9.634 -19.267 2.262) 21.660 8.456 ( 9.634 19.267 2.262) 21.660 8.596 ( 0.000 -0.000 2.864) 2.864 8.849 ( -3.016 -6.031 -0.854) 6.797 8.849 ( 3.016 6.031 -0.854) 6.797 9.594 ( -0.000 -0.000 10.508) 10.508 10.098 ( -0.374 -0.749 13.705) 13.730 10.098 ( 0.374 0.749 13.705) 13.730 10.416 ( 0.000 -0.000 -2.604) 2.604 10.798 ( -0.000 -0.000 -9.469) 9.469 10.877 ( -5.189 -10.377 -1.092) 11.653 10.877 ( 5.189 10.377 -1.092) 11.653 11.221 ( -2.914 -5.829 -7.473) 9.915 11.221 ( 2.914 5.829 -7.473) 9.915 11.596 ( -1.558 -3.115 8.926) 9.581 11.596 ( 1.558 3.115 8.926) 9.581 11.889 ( -0.000 -0.000 8.478) 8.478 12.562 ( -3.576 -7.151 -17.202) 18.969 12.562 ( 3.576 7.151 -17.202) 18.969 12.627 ( -0.000 -0.000 -11.031) 11.031 12.924 ( -0.000 -0.000 -14.452) 14.452 13.964 ( -10.455 -20.910 -4.974) 23.901 13.964 ( 10.455 20.910 -4.974) 23.901 15.326 ( -3.670 -7.340 -10.853) 13.606 15.326 ( 3.670 7.340 -10.853) 13.606 15.859 ( -0.000 -0.000 -3.054) 3.054 15.953 ( 0.000 -0.000 51.470) 51.470 15.998 ( -2.163 -4.325 23.590) 24.081 15.998 ( 2.163 4.325 23.590) 24.081 17.965 ( -0.000 -0.000 -0.843) 0.843 18.211 ( -0.569 -1.139 -3.700) 3.913 18.211 ( 0.569 1.139 -3.700) 3.913 19.162 ( 0.000 -0.000 4.661) 4.661 20.897 ( -0.748 -1.496 -18.537) 18.612 20.897 ( 0.748 1.496 -18.537) 18.612 21.288 ( -0.177 -0.354 5.458) 5.473 21.288 ( 0.177 0.354 5.458) 5.473 22.429 ( -0.000 -0.000 -28.508) 28.508 22.642 ( -0.000 -0.000 2.499) 2.499 23.212 ( -2.083 -4.165 18.538) 19.114 23.212 ( 2.083 4.165 18.538) 19.114 24.301 ( -7.713 -15.426 -0.654) 17.259 24.301 ( 7.713 15.426 -0.654) 17.259 24.457 ( -0.000 -0.000 28.336) 28.336 27.470 ( -0.156 -0.312 -3.922) 3.937 27.470 ( 0.156 0.312 -3.922) 3.937 36.273 ( -0.000 -0.000 -3.241) 3.241 38.140 ( -7.442 -14.883 -14.807) 22.274 38.140 ( 7.442 14.883 -14.807) 22.274 39.384 ( 0.000 -0.000 -19.205) 19.205 109.036 ( -0.000 0.000 0.874) 0.874 109.705 ( -0.749 -1.497 -1.371) 2.164 109.705 ( 0.749 1.497 -1.371) 2.164 109.737 ( 0.000 -0.000 -1.199) 1.199 109.842 ( -0.172 -0.344 -1.394) 1.447 109.842 ( 0.172 0.344 -1.394) 1.447 ======================= Grid point 86 (17/72) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 0.000 -0.000 38.685) 38.685 1.223 ( -0.000 0.000 38.685) 38.685 3.104 ( 0.000 0.000 74.859) 74.859 4.251 ( 0.000 0.000 13.426) 13.426 4.251 ( 0.000 0.000 13.426) 13.426 4.685 ( 0.000 0.000 14.537) 14.537 5.140 ( 0.000 0.000 1.089) 1.089 5.410 ( -0.000 -0.000 27.544) 27.544 5.410 ( 0.000 0.000 27.544) 27.544 5.589 ( 0.000 0.000 25.662) 25.662 5.589 ( 0.000 0.000 25.662) 25.662 6.461 ( -0.000 -0.000 12.422) 12.422 6.655 ( -0.000 0.000 -15.191) 15.191 7.098 ( 0.000 0.000 32.390) 32.390 7.499 ( 0.000 0.000 7.142) 7.142 7.499 ( 0.000 0.000 7.142) 7.142 8.035 ( 0.000 -0.000 4.062) 4.062 8.035 ( 0.000 0.000 4.062) 4.062 8.259 ( 0.000 0.000 23.916) 23.916 8.259 ( 0.000 0.000 23.916) 23.916 8.301 ( 0.000 -0.000 18.128) 18.128 8.441 ( -0.000 0.000 25.466) 25.466 9.011 ( -0.000 0.000 16.801) 16.801 9.011 ( 0.000 0.000 16.801) 16.801 9.485 ( 0.000 0.000 -18.898) 18.898 9.485 ( 0.000 0.000 -18.898) 18.898 9.990 ( 0.000 0.000 -2.429) 2.429 10.100 ( -0.000 0.000 -14.265) 14.265 10.100 ( 0.000 0.000 -14.265) 14.265 10.199 ( 0.000 -0.000 -1.958) 1.958 10.199 ( 0.000 0.000 -1.958) 1.958 10.323 ( 0.000 0.000 -6.734) 6.734 10.323 ( 0.000 -0.000 -6.734) 6.734 11.095 ( 0.000 -0.000 -15.700) 15.700 11.561 ( 0.000 -0.000 -9.440) 9.440 11.582 ( 0.000 0.000 10.670) 10.670 11.582 ( 0.000 0.000 10.670) 10.670 11.633 ( 0.000 0.000 2.599) 2.599 11.633 ( 0.000 0.000 2.599) 2.599 11.679 ( 0.000 0.000 -47.079) 47.079 12.105 ( 0.000 0.000 4.052) 4.052 12.411 ( -0.000 0.000 -2.178) 2.178 13.169 ( -0.000 0.000 4.009) 4.009 13.169 ( -0.000 0.000 4.009) 4.009 15.132 ( 0.000 0.000 -6.183) 6.183 15.132 ( 0.000 -0.000 -6.183) 6.183 15.302 ( 0.000 0.000 -7.255) 7.255 15.386 ( 0.000 0.000 -6.720) 6.720 16.195 ( 0.000 0.000 23.211) 23.211 16.195 ( -0.000 0.000 23.211) 23.211 18.094 ( -0.000 0.000 -5.376) 5.376 18.094 ( -0.000 0.000 -5.376) 5.376 18.235 ( -0.000 0.000 0.947) 0.947 18.235 ( 0.000 -0.000 0.947) 0.947 18.542 ( -0.000 0.000 47.985) 47.985 20.329 ( 0.000 -0.000 -28.972) 28.972 20.329 ( -0.000 0.000 -28.972) 28.972 21.378 ( 0.000 0.000 5.835) 5.835 21.967 ( 0.000 0.000 -26.124) 26.124 22.567 ( 0.000 -0.000 -1.514) 1.514 23.198 ( 0.000 0.000 13.943) 13.943 23.627 ( 0.000 0.000 26.753) 26.753 23.627 ( 0.000 0.000 26.753) 26.753 23.793 ( -0.000 0.000 2.952) 2.952 23.793 ( 0.000 0.000 2.952) 2.952 25.015 ( 0.000 0.000 28.664) 28.664 27.364 ( 0.000 0.000 -4.401) 4.401 27.476 ( 0.000 0.000 -2.855) 2.855 36.048 ( 0.000 -0.000 -5.825) 5.825 36.048 ( 0.000 0.000 -5.825) 5.825 38.493 ( -0.000 0.000 -19.727) 19.727 38.493 ( 0.000 -0.000 -19.727) 19.727 109.062 ( 0.000 0.000 1.669) 1.669 109.630 ( -0.000 0.000 -1.460) 1.460 109.630 ( 0.000 0.000 -1.460) 1.460 109.712 ( -0.000 0.000 -2.318) 2.318 109.795 ( 0.000 0.000 -2.063) 2.063 109.795 ( 0.000 0.000 -2.063) 2.063 ======================= Grid point 87 (18/72) ======================= q-point: ( 0.17 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 25.846 14.311 30.812) 42.688 2.067 ( 48.399 28.464 23.917) 61.030 3.238 ( 12.280 7.222 68.495) 69.961 4.141 ( -5.901 -4.169 14.167) 15.903 4.215 ( -3.824 -1.439 20.618) 21.019 4.593 ( -8.418 -4.580 23.810) 25.666 5.126 ( -0.598 -1.714 3.747) 4.164 5.274 ( -3.894 0.010 21.998) 22.340 5.444 ( 10.976 3.129 18.716) 21.921 5.794 ( 7.467 9.170 23.736) 26.518 5.911 ( 18.040 7.382 22.540) 29.799 6.478 ( 1.402 0.776 12.387) 12.490 6.702 ( 2.784 1.759 -12.385) 12.816 7.082 ( -1.226 -0.649 31.567) 31.598 7.351 ( -10.473 -5.038 9.523) 15.025 7.506 ( 0.185 -1.309 5.937) 6.083 7.978 ( -4.904 -5.354 6.611) 9.819 8.004 ( -5.475 0.114 5.702) 7.906 8.136 ( -5.801 -3.732 16.909) 18.262 8.254 ( -1.881 -0.791 22.395) 22.487 8.280 ( -2.585 -1.360 22.241) 22.432 8.380 ( -3.887 -3.235 21.854) 22.431 8.846 ( -12.486 -5.371 13.481) 19.144 8.906 ( -4.594 -3.612 16.337) 17.351 9.261 ( -16.005 -9.162 -7.336) 19.848 9.362 ( -14.217 -8.646 -12.693) 20.928 9.900 ( -13.913 -6.593 -3.337) 15.753 10.052 ( 4.349 -0.455 -4.212) 6.072 10.098 ( 0.729 -2.698 -13.325) 13.615 10.128 ( -1.552 2.247 -11.921) 12.230 10.225 ( 4.271 2.536 -2.457) 5.542 10.339 ( 1.317 -0.268 -1.992) 2.403 10.368 ( 0.748 3.243 -5.401) 6.344 11.225 ( 2.166 3.071 -12.445) 13.000 11.412 ( -4.608 -12.191 8.722) 15.682 11.462 ( -8.166 1.641 -4.339) 9.391 11.562 ( -0.291 -2.761 4.340) 5.152 11.638 ( 2.354 2.136 -6.269) 7.029 11.699 ( 0.220 3.523 -22.447) 22.723 11.786 ( 8.248 4.648 0.075) 9.468 12.123 ( 1.133 1.073 4.824) 5.070 12.504 ( 7.107 3.435 -2.225) 8.201 12.964 ( -10.615 -6.781 12.185) 17.525 13.198 ( 2.109 1.524 3.847) 4.644 14.921 ( -16.454 -1.339 -5.104) 17.279 15.012 ( -8.038 -16.386 -7.633) 19.783 15.238 ( 3.835 6.944 -7.716) 11.067 15.521 ( 7.047 2.877 -7.361) 10.589 16.224 ( 2.007 1.524 23.764) 23.897 16.400 ( 10.089 5.612 19.157) 22.367 17.756 ( -23.508 -13.583 34.921) 44.234 18.050 ( -3.421 -2.193 -4.927) 6.386 18.106 ( 0.847 0.562 -4.347) 4.464 18.222 ( -0.851 -0.230 1.220) 1.505 18.844 ( 13.489 7.678 23.115) 27.843 20.325 ( -0.093 -0.328 -29.135) 29.137 20.350 ( 1.590 1.197 -28.528) 28.598 21.393 ( 1.203 0.691 6.271) 6.422 21.936 ( -2.437 -1.463 -26.499) 26.651 22.084 ( -27.131 -15.573 16.581) 35.405 22.852 ( -4.468 -2.575 16.664) 17.443 23.613 ( -0.552 -1.208 26.460) 26.493 23.663 ( 2.304 2.578 25.708) 25.939 23.812 ( 1.458 0.373 3.210) 3.546 24.403 ( 18.889 11.012 -12.256) 25.065 25.029 ( 1.011 0.562 29.116) 29.139 27.363 ( -0.058 -0.035 -4.715) 4.715 27.435 ( -2.242 -1.293 -3.137) 4.067 36.067 ( 1.357 0.768 -5.760) 5.967 36.637 ( 34.107 19.716 -27.167) 47.854 38.446 ( -2.788 -1.739 -21.077) 21.332 38.507 ( 0.954 0.671 -20.301) 20.335 109.061 ( -0.014 -0.008 1.666) 1.666 109.632 ( 0.133 0.078 -1.490) 1.498 109.659 ( 1.703 0.981 -2.697) 3.338 109.710 ( -0.161 -0.091 -2.290) 2.298 109.793 ( -0.146 -0.087 -2.039) 2.046 109.799 ( 0.304 0.177 -2.137) 2.165 ======================= Grid point 88 (19/72) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 292 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 23.675 11.483 26.438) 37.301 2.954 ( 20.992 12.555 40.839) 47.603 3.636 ( 1.909 5.492 33.570) 34.070 4.008 ( -4.927 -4.236 12.577) 14.156 4.296 ( 19.055 16.460 31.527) 40.348 4.404 ( 0.288 -4.490 33.759) 34.057 5.100 ( -0.065 -2.052 9.140) 9.368 5.354 ( 11.340 1.471 16.207) 19.835 5.757 ( 13.126 4.931 12.627) 18.869 5.959 ( -1.843 7.517 10.100) 12.725 6.267 ( 9.636 5.482 16.769) 20.102 6.503 ( 2.629 0.516 12.689) 12.969 6.735 ( -0.961 -0.755 0.627) 1.374 7.032 ( -4.027 0.535 22.161) 22.530 7.162 ( -7.149 -1.192 12.917) 14.812 7.409 ( -1.910 -7.615 12.384) 14.663 7.690 ( -13.685 -10.256 9.679) 19.651 7.842 ( -10.814 -3.020 10.816) 15.590 7.984 ( -7.738 -4.255 9.838) 13.220 8.125 ( -7.111 -7.142 17.658) 20.331 8.210 ( -1.357 -1.546 21.929) 22.026 8.317 ( -0.029 -0.636 21.392) 21.402 8.517 ( -15.370 -2.845 5.206) 16.475 8.822 ( -4.782 -0.423 17.768) 18.405 8.910 ( -12.083 0.502 3.790) 12.673 8.978 ( -1.630 -13.768 4.369) 14.536 9.606 ( -13.060 -4.023 -1.677) 13.768 10.056 ( 3.108 -9.668 -3.769) 10.832 10.080 ( -0.558 0.630 -4.429) 4.508 10.148 ( -0.550 4.762 -12.629) 13.508 10.291 ( 1.730 -0.644 -0.303) 1.870 10.393 ( 0.478 1.084 -4.358) 4.516 10.522 ( 8.614 10.819 -2.686) 14.087 11.116 ( -6.469 -5.732 2.497) 8.996 11.291 ( -11.666 6.261 -0.858) 13.268 11.323 ( 4.687 -12.537 0.912) 13.415 11.539 ( 1.188 -2.193 -3.159) 4.025 11.658 ( -4.374 2.544 1.408) 5.252 11.823 ( 8.961 1.272 -15.983) 18.368 12.005 ( 5.185 6.924 -4.945) 9.964 12.170 ( 0.237 6.264 -0.362) 6.279 12.689 ( 8.902 -1.320 -3.756) 9.752 12.799 ( -1.490 -2.329 6.648) 7.200 13.264 ( 2.184 2.289 3.224) 4.517 14.640 ( -15.407 8.378 -8.015) 19.282 14.733 ( -1.831 -18.911 -8.882) 20.973 15.395 ( 4.089 5.287 -9.889) 11.936 15.643 ( 4.230 0.273 -7.151) 8.313 16.284 ( 1.703 2.194 24.433) 24.591 16.570 ( 4.370 1.884 21.567) 22.086 17.291 ( -13.252 -7.602 44.562) 47.108 17.945 ( -4.291 -2.293 -4.593) 6.691 18.136 ( 2.057 -1.016 -3.824) 4.459 18.214 ( -0.795 1.967 0.991) 2.342 19.118 ( 8.325 4.355 16.321) 18.832 20.323 ( 0.381 -0.445 -28.945) 28.951 20.405 ( 2.044 1.890 -27.664) 27.804 21.434 ( 2.075 1.123 8.216) 8.548 21.638 ( -9.999 -5.710 16.730) 20.310 21.866 ( -3.090 -1.625 -28.246) 28.461 22.805 ( -0.756 -0.435 13.530) 13.558 23.592 ( -0.270 -0.971 26.640) 26.659 23.755 ( 2.731 4.709 23.184) 23.815 23.840 ( 1.991 -1.564 3.185) 4.069 24.615 ( 1.161 1.159 -7.893) 8.062 25.059 ( 1.306 0.583 29.464) 29.498 27.362 ( 0.002 -0.023 -5.341) 5.341 27.395 ( -0.969 -0.538 -4.484) 4.619 36.103 ( 1.371 0.739 -5.622) 5.834 37.253 ( 13.641 8.037 -27.537) 31.764 38.414 ( 1.006 -0.109 -28.742) 28.760 38.535 ( 0.791 1.034 -21.479) 21.519 109.061 ( -0.005 -0.003 1.653) 1.653 109.636 ( 0.140 0.086 -1.555) 1.563 109.690 ( 0.642 0.334 -3.041) 3.126 109.708 ( 0.075 0.079 -2.455) 2.458 109.789 ( -0.153 -0.096 -1.986) 1.994 109.808 ( 0.315 0.186 -2.303) 2.332 ======================= Grid point 89 (20/72) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 0.000 0.000 27.912) 27.912 3.285 ( 0.000 0.000 51.847) 51.847 3.491 ( 0.000 0.000 29.662) 29.662 3.909 ( -0.000 0.000 10.083) 10.083 4.337 ( 0.000 0.000 35.255) 35.255 4.857 ( 0.000 0.000 17.146) 17.146 5.088 ( 0.000 0.000 14.601) 14.601 5.682 ( 0.000 0.000 23.076) 23.076 5.767 ( -0.000 0.000 11.426) 11.426 5.933 ( -0.000 -0.000 -6.425) 6.425 6.419 ( -0.000 -0.000 15.138) 15.138 6.504 ( 0.000 0.000 8.158) 8.158 6.749 ( -0.000 -0.000 23.573) 23.573 6.873 ( 0.000 0.000 12.909) 12.909 7.123 ( -0.000 -0.000 2.834) 2.834 7.348 ( 0.000 0.000 12.878) 12.878 7.477 ( 0.000 0.000 19.917) 19.917 7.696 ( 0.000 0.000 14.768) 14.768 7.797 ( 0.000 0.000 10.472) 10.472 8.044 ( 0.000 0.000 13.684) 13.684 8.192 ( 0.000 0.000 23.405) 23.405 8.278 ( 0.000 0.000 4.045) 4.045 8.350 ( 0.000 0.000 20.063) 20.063 8.809 ( -0.000 -0.000 8.772) 8.772 8.833 ( 0.000 0.000 15.504) 15.504 8.919 ( 0.000 0.000 6.034) 6.034 9.424 ( 0.000 0.000 0.281) 0.281 10.032 ( 0.000 -0.000 -1.667) 1.667 10.076 ( -0.000 0.000 -3.982) 3.982 10.174 ( 0.000 0.000 -12.144) 12.144 10.302 ( 0.000 0.000 -1.394) 1.394 10.402 ( 0.000 0.000 -3.676) 3.676 10.733 ( 0.000 0.000 6.832) 6.832 10.961 ( 0.000 -0.000 -11.549) 11.549 11.210 ( 0.000 -0.000 17.154) 17.154 11.304 ( 0.000 0.000 -10.446) 10.446 11.556 ( 0.000 -0.000 -14.615) 14.615 11.606 ( -0.000 0.000 7.088) 7.088 11.929 ( 0.000 -0.000 -4.570) 4.570 12.070 ( 0.000 0.000 3.752) 3.752 12.234 ( 0.000 0.000 -17.547) 17.547 12.725 ( 0.000 0.000 -2.834) 2.834 12.828 ( 0.000 0.000 1.267) 1.267 13.302 ( 0.000 0.000 2.660) 2.660 14.569 ( 0.000 -0.000 -14.712) 14.712 14.575 ( -0.000 0.000 -2.619) 2.619 15.464 ( 0.000 0.000 -10.900) 10.900 15.684 ( 0.000 0.000 -6.816) 6.816 16.314 ( 0.000 0.000 24.549) 24.549 16.622 ( 0.000 0.000 23.765) 23.765 17.123 ( 0.000 0.000 45.641) 45.641 17.886 ( 0.000 0.000 -4.711) 4.711 18.148 ( 0.000 0.000 -2.739) 2.739 18.223 ( 0.000 0.000 -0.061) 0.061 19.221 ( 0.000 0.000 13.841) 13.841 20.326 ( 0.000 0.000 -28.540) 28.540 20.440 ( 0.000 0.000 -27.168) 27.168 21.477 ( 0.000 0.000 10.230) 10.230 21.512 ( -0.000 -0.000 14.817) 14.817 21.821 ( 0.000 0.000 -30.457) 30.457 22.796 ( 0.000 0.000 13.150) 13.150 23.584 ( 0.000 0.000 26.837) 26.837 23.819 ( 0.000 -0.000 22.746) 22.746 23.847 ( -0.000 0.000 2.098) 2.098 24.609 ( 0.000 0.000 -4.759) 4.759 25.076 ( 0.000 0.000 29.375) 29.375 27.362 ( 0.000 0.000 -5.697) 5.697 27.384 ( 0.000 0.000 -4.968) 4.968 36.122 ( 0.000 0.000 -5.551) 5.551 37.395 ( 0.000 0.000 -20.575) 20.575 38.437 ( 0.000 0.000 -34.149) 34.149 38.549 ( -0.000 0.000 -22.076) 22.076 109.061 ( 0.000 0.000 1.647) 1.647 109.638 ( 0.000 0.000 -1.590) 1.590 109.695 ( 0.000 0.000 -2.589) 2.589 109.711 ( 0.000 0.000 -2.830) 2.830 109.787 ( 0.000 0.000 -1.956) 1.956 109.812 ( 0.000 0.000 -2.380) 2.380 ======================= Grid point 94 (21/72) ======================= q-point: ( 0.17 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 18.632 36.579 23.338) 47.221 2.731 ( 16.062 25.244 32.611) 44.258 3.539 ( 11.952 15.241 46.774) 50.626 4.063 ( -8.975 -6.672 27.176) 29.387 4.198 ( 8.716 5.377 14.019) 17.361 4.414 ( -3.079 -3.844 33.899) 34.254 5.020 ( -6.240 -6.194 8.401) 12.161 5.511 ( -0.228 12.851 17.936) 22.066 5.519 ( 10.701 12.533 11.228) 19.941 6.009 ( 14.110 0.740 19.724) 24.263 6.109 ( -2.589 11.176 14.414) 18.422 6.511 ( 2.017 3.516 11.710) 12.392 6.743 ( 0.539 0.570 -3.981) 4.058 7.056 ( 0.396 -2.245 26.716) 26.813 7.197 ( -0.288 -5.206 14.171) 15.100 7.468 ( -7.733 -3.147 7.281) 11.077 7.794 ( -7.626 -10.268 9.618) 16.003 7.907 ( -3.704 -11.486 9.631) 15.440 8.014 ( -2.151 -5.761 12.067) 13.544 8.184 ( -4.646 -4.628 17.507) 18.695 8.262 ( 0.323 -0.752 25.053) 25.067 8.314 ( -4.698 -2.128 14.925) 15.791 8.668 ( 2.393 -16.516 12.740) 20.995 8.789 ( -8.298 -0.993 15.262) 17.400 8.844 ( -8.542 -17.578 4.640) 20.086 9.259 ( -10.245 -8.218 -5.653) 14.298 9.459 ( -8.827 -23.354 0.237) 24.967 9.987 ( -7.267 -6.217 -5.830) 11.201 10.151 ( 4.384 0.196 -9.057) 10.064 10.216 ( -1.681 9.163 -1.189) 9.392 10.276 ( 1.154 3.762 -4.914) 6.296 10.426 ( 7.544 6.274 -5.007) 11.015 10.450 ( 5.384 3.076 -2.742) 6.780 11.134 ( -4.345 -10.123 10.674) 15.340 11.236 ( -7.122 -6.769 -14.054) 17.148 11.476 ( -0.980 -2.734 1.374) 3.213 11.529 ( -1.449 4.749 0.411) 4.982 11.726 ( 2.543 4.281 -13.305) 14.207 11.794 ( -1.959 6.112 -6.813) 9.360 11.882 ( 13.586 3.740 -2.105) 14.248 12.146 ( 3.015 0.160 3.379) 4.531 12.622 ( -1.263 6.256 -3.575) 7.315 12.802 ( -3.787 -4.294 8.108) 9.926 13.298 ( 4.804 7.420 2.890) 9.300 14.589 ( -6.468 -18.878 -7.134) 21.192 14.963 ( -7.013 0.428 -9.204) 11.580 15.270 ( 4.792 0.169 -8.501) 9.760 15.637 ( 1.718 6.017 -7.657) 9.889 16.284 ( 3.120 3.398 24.492) 24.923 16.527 ( 1.981 4.544 20.404) 20.997 17.380 ( -10.005 -17.360 44.095) 48.434 18.023 ( -1.217 -4.383 -2.683) 5.281 18.055 ( -1.612 0.857 -5.856) 6.134 18.229 ( 0.693 -0.804 0.204) 1.081 19.070 ( 6.194 11.399 17.852) 22.068 20.333 ( -0.100 1.314 -29.167) 29.197 20.384 ( 1.866 1.686 -27.807) 27.921 21.421 ( 1.101 1.976 7.540) 7.872 21.718 ( -7.858 -13.560 17.898) 23.790 21.884 ( -1.784 -3.434 -27.769) 28.037 22.811 ( -0.650 -1.130 13.838) 13.899 23.610 ( -1.460 0.347 25.545) 25.589 23.675 ( 2.171 -0.264 22.238) 22.346 23.891 ( 2.567 6.231 5.589) 8.755 24.580 ( 1.798 2.362 -9.330) 9.791 25.046 ( 0.409 0.953 29.757) 29.775 27.363 ( -0.005 0.020 -5.163) 5.163 27.402 ( -0.767 -1.353 -4.189) 4.468 36.105 ( 1.331 2.390 -5.715) 6.336 37.151 ( 12.500 21.424 -30.954) 39.666 38.305 ( -5.417 -8.972 -21.393) 23.822 38.619 ( 4.540 7.601 -25.022) 26.542 109.061 ( -0.004 -0.007 1.656) 1.656 109.638 ( 0.227 0.384 -1.583) 1.644 109.682 ( 0.444 0.810 -3.121) 3.254 109.707 ( -0.083 -0.182 -2.253) 2.262 109.793 ( 0.025 0.058 -2.105) 2.106 109.804 ( 0.152 0.254 -2.218) 2.238 ======================= Grid point 95 (22/72) ======================= q-point: ( 0.33 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( -1.133 35.696 23.594) 42.804 3.194 ( 15.937 11.402 40.261) 44.776 3.638 ( -15.396 -1.362 36.667) 39.792 3.923 ( 5.112 -4.949 22.703) 23.792 4.200 ( 3.848 -11.915 34.258) 36.474 4.726 ( 8.662 -1.473 8.678) 12.350 4.907 ( 8.906 2.338 15.265) 17.827 5.583 ( -0.715 14.351 16.656) 21.998 5.929 ( -3.973 -8.066 -1.875) 9.185 5.949 ( 9.381 12.104 15.026) 21.454 6.333 ( 9.725 2.727 19.165) 21.664 6.579 ( -6.901 -1.900 9.142) 11.611 6.738 ( 4.521 8.172 14.853) 17.545 6.971 ( -8.448 -5.805 18.902) 21.503 7.234 ( 0.522 5.880 10.180) 11.767 7.384 ( -5.278 -6.293 8.169) 11.584 7.437 ( -3.044 0.479 16.824) 17.104 7.710 ( -8.650 -6.022 13.278) 16.952 7.865 ( -5.435 -3.762 8.874) 11.066 8.019 ( -3.934 -6.193 14.575) 16.317 8.208 ( 0.043 1.982 18.323) 18.430 8.294 ( 1.167 -4.682 22.683) 23.190 8.453 ( -11.458 -2.330 5.105) 12.759 8.739 ( 6.094 -5.366 19.192) 20.839 8.771 ( 6.919 -1.980 6.148) 9.465 8.917 ( -9.998 -3.097 5.130) 11.656 9.203 ( 2.846 -24.449 1.246) 24.645 9.836 ( 1.196 -7.862 -0.887) 8.002 10.226 ( -1.054 3.438 -3.034) 4.705 10.259 ( -0.256 7.050 -7.085) 9.998 10.299 ( -1.264 2.657 1.129) 3.151 10.508 ( -2.026 6.932 -6.017) 9.400 10.711 ( 7.954 4.548 -1.762) 9.330 10.919 ( -3.343 -9.076 -4.257) 10.568 11.100 ( -2.661 -3.737 -1.425) 4.804 11.384 ( 0.801 -8.656 -1.095) 8.762 11.606 ( -2.074 12.516 1.696) 12.799 11.707 ( -4.628 1.116 -1.165) 4.901 11.882 ( 1.497 7.275 -15.536) 17.221 12.089 ( 2.098 2.511 7.506) 8.188 12.295 ( 5.679 1.198 -10.185) 11.722 12.502 ( 1.200 -11.377 -6.841) 13.329 12.821 ( 1.484 2.455 2.937) 4.105 13.476 ( -1.428 16.095 0.426) 16.163 14.302 ( -0.100 -20.574 -6.976) 21.724 14.880 ( -8.414 12.424 -9.519) 17.770 15.336 ( 6.054 -8.075 -9.596) 13.926 15.709 ( 0.496 3.659 -7.444) 8.310 16.366 ( -0.617 5.013 24.783) 25.293 16.571 ( 2.448 -1.948 23.365) 23.574 17.107 ( -3.609 -8.086 46.567) 47.401 17.932 ( -3.769 0.546 -3.481) 5.159 18.093 ( 3.794 -0.848 -4.341) 5.827 18.208 ( -0.521 -3.403 -1.413) 3.721 19.252 ( 1.772 6.824 14.345) 15.984 20.350 ( -0.568 2.794 -28.541) 28.683 20.431 ( 1.263 0.196 -27.185) 27.215 21.468 ( 1.376 1.882 10.920) 11.167 21.536 ( -3.143 -3.352 14.711) 15.412 21.817 ( -1.147 -2.605 -30.893) 31.024 22.797 ( -0.174 -0.273 13.069) 13.073 23.596 ( -0.769 1.198 25.212) 25.252 23.702 ( 2.683 -4.043 19.281) 19.882 24.014 ( -1.347 12.447 6.081) 13.918 24.546 ( 0.556 -8.057 -4.226) 9.115 25.062 ( 0.722 -0.165 30.266) 30.275 27.364 ( -0.004 0.239 -5.593) 5.598 27.383 ( -0.236 -0.560 -5.052) 5.088 36.147 ( -0.137 2.706 -5.679) 6.292 37.457 ( 1.654 11.350 -23.361) 26.024 38.134 ( 4.288 -17.629 -24.353) 30.368 38.758 ( -1.441 10.381 -29.046) 30.879 109.061 ( -0.001 -0.001 1.647) 1.647 109.646 ( -0.152 0.817 -1.740) 1.929 109.689 ( 0.307 -0.546 -2.751) 2.821 109.705 ( 0.135 -0.261 -2.329) 2.347 109.794 ( -0.238 0.485 -2.173) 2.239 109.809 ( 0.225 -0.076 -2.347) 2.359 ======================= Grid point 96 (23/72) ======================= q-point: (-0.50 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( -28.650 19.913 24.124) 42.418 3.205 ( -21.003 -10.604 39.304) 45.808 3.562 ( 7.710 11.107 33.240) 35.884 3.929 ( 3.794 -2.250 26.122) 26.492 4.151 ( 5.837 -9.962 33.009) 34.970 4.842 ( -15.659 -4.419 9.256) 18.719 4.858 ( 9.511 -10.728 16.876) 22.144 5.785 ( -7.668 7.780 18.541) 21.519 5.807 ( -1.684 -6.274 9.298) 11.342 5.888 ( -8.126 3.036 3.957) 9.535 6.267 ( -7.763 -3.427 11.630) 14.397 6.655 ( 9.629 0.343 13.715) 16.761 6.705 ( -11.428 1.565 18.628) 21.910 7.003 ( -0.343 1.340 13.208) 13.280 7.135 ( 4.333 7.875 11.819) 14.849 7.342 ( 0.398 -0.550 15.626) 15.641 7.597 ( 12.298 3.134 15.601) 20.111 7.684 ( 3.612 3.425 7.370) 8.894 7.866 ( 5.510 1.710 10.512) 11.991 8.056 ( 10.771 -0.482 14.605) 18.153 8.217 ( -1.629 -1.566 9.504) 9.769 8.289 ( 2.351 -0.942 20.864) 21.017 8.370 ( 3.209 10.195 16.730) 19.853 8.686 ( -0.699 -4.983 10.039) 11.230 8.809 ( 2.700 -6.934 15.572) 17.258 8.984 ( 7.861 6.906 2.730) 10.814 9.164 ( 18.473 -16.390 1.230) 24.727 9.862 ( 8.773 -6.223 -1.386) 10.845 10.188 ( -4.528 2.295 -6.928) 8.589 10.304 ( -2.189 3.211 1.830) 4.296 10.332 ( -0.920 3.946 -0.655) 4.104 10.504 ( -5.418 5.108 -8.352) 11.190 10.604 ( -10.619 -2.284 -4.143) 11.625 10.989 ( 10.228 -7.501 -4.502) 13.459 11.089 ( 2.737 4.772 -0.774) 5.556 11.372 ( 6.496 -5.139 -0.847) 8.326 11.629 ( -5.460 3.067 -1.743) 6.501 11.709 ( -1.251 10.006 9.430) 13.807 11.927 ( -4.273 5.332 -8.803) 11.144 12.085 ( -12.548 -9.941 -21.205) 26.569 12.130 ( 0.367 2.065 4.480) 4.947 12.620 ( 11.758 -8.132 -5.350) 15.265 12.823 ( -2.859 -0.208 2.643) 3.899 13.479 ( -13.781 9.758 0.595) 16.897 14.269 ( 15.185 -8.859 -6.956) 18.907 14.913 ( -3.388 12.712 -9.503) 16.229 15.317 ( 2.390 -9.435 -9.649) 13.705 15.720 ( -2.328 0.920 -7.740) 8.135 16.352 ( -4.807 3.147 24.707) 25.366 16.581 ( 0.843 -3.060 23.647) 23.859 17.106 ( 8.765 -0.882 46.638) 47.463 17.929 ( 1.186 3.388 -2.986) 4.670 18.116 ( -0.468 -4.781 -5.808) 7.537 18.185 ( 2.467 0.079 -0.511) 2.521 19.256 ( -6.483 1.749 14.491) 15.972 20.359 ( -1.663 2.032 -28.452) 28.573 20.422 ( -1.308 -1.123 -27.341) 27.396 21.471 ( -2.483 -0.406 10.851) 11.139 21.532 ( 4.630 1.214 14.825) 15.579 21.816 ( 2.734 -0.283 -30.890) 31.012 22.797 ( 0.323 0.014 13.062) 13.066 23.605 ( -0.058 1.480 25.400) 25.443 23.689 ( 1.065 -4.242 18.816) 19.317 24.024 ( -9.381 7.036 6.385) 13.352 24.539 ( 6.401 -4.446 -4.078) 8.796 25.063 ( -0.091 -0.755 30.064) 30.074 27.364 ( -0.192 0.114 -5.570) 5.575 27.383 ( 0.592 -0.068 -5.072) 5.106 36.147 ( -2.237 1.458 -5.687) 6.283 37.455 ( -10.757 4.262 -23.298) 26.013 38.137 ( 13.300 -12.600 -24.421) 30.529 38.757 ( -8.379 6.504 -29.032) 30.909 109.061 ( 0.002 0.000 1.647) 1.647 109.646 ( -0.634 0.539 -1.739) 1.928 109.689 ( 0.352 -0.555 -2.782) 2.858 109.705 ( 0.125 -0.229 -2.297) 2.312 109.794 ( -0.295 0.448 -2.176) 2.241 109.809 ( -0.049 -0.235 -2.346) 2.358 ======================= Grid point 101 (24/72) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.318 ( -3.623 -7.246 31.928) 32.940 3.318 ( 3.623 7.246 31.928) 32.940 3.830 ( -3.721 -7.442 31.622) 32.698 3.830 ( 3.721 7.442 31.622) 32.698 4.007 ( 0.000 -0.000 28.770) 28.770 4.314 ( 0.000 -0.000 15.672) 15.672 5.100 ( -0.000 -0.000 6.237) 6.237 5.785 ( -1.439 -2.878 2.445) 4.042 5.785 ( 1.439 2.878 2.445) 4.042 6.153 ( -0.000 -0.000 18.911) 18.911 6.447 ( -4.165 -8.330 16.823) 19.229 6.447 ( 4.165 8.330 16.823) 19.229 6.776 ( -0.000 -0.000 30.081) 30.081 7.159 ( -2.828 -5.656 11.037) 12.720 7.159 ( 2.828 5.656 11.037) 12.720 7.162 ( 0.000 -0.000 4.916) 4.916 7.636 ( 0.000 0.000 20.370) 20.370 7.782 ( -6.584 -13.168 11.593) 18.739 7.782 ( 6.584 13.168 11.593) 18.739 7.921 ( -3.130 -6.260 8.798) 11.242 7.921 ( 3.130 6.260 8.798) 11.242 8.398 ( -0.000 -0.000 22.235) 22.235 8.578 ( -7.377 -14.754 11.305) 19.997 8.578 ( 7.377 14.754 11.305) 19.997 8.721 ( 0.000 -0.000 11.726) 11.726 8.881 ( -2.365 -4.730 5.431) 7.580 8.881 ( 2.365 4.730 5.431) 7.580 9.740 ( -0.000 -0.000 0.452) 0.452 10.296 ( -1.213 -2.425 2.781) 3.884 10.296 ( 1.213 2.425 2.781) 3.884 10.343 ( -0.000 -0.000 -4.494) 4.494 10.608 ( -0.000 -0.000 -8.033) 8.033 10.775 ( -2.669 -5.339 -9.507) 11.226 10.775 ( 2.669 5.339 -9.507) 11.226 11.174 ( -3.752 -7.505 0.418) 8.401 11.174 ( 3.752 7.505 0.418) 8.401 11.722 ( -0.839 -1.678 1.814) 2.610 11.722 ( 0.839 1.678 1.814) 2.610 12.090 ( -0.000 -0.000 11.015) 11.015 12.204 ( -3.902 -7.804 -12.066) 14.890 12.204 ( 3.902 7.804 -12.066) 14.890 12.294 ( -0.000 -0.000 -15.677) 15.677 12.850 ( -0.000 -0.000 2.647) 2.647 13.873 ( -8.693 -17.386 -3.591) 19.767 13.873 ( 8.693 17.386 -3.591) 19.767 15.129 ( -4.707 -9.414 -9.557) 14.217 15.129 ( 4.707 9.414 -9.557) 14.217 15.747 ( -0.000 -0.000 -7.574) 7.574 16.487 ( -2.604 -5.209 24.671) 25.349 16.487 ( 2.604 5.209 24.671) 25.349 17.010 ( 0.000 -0.000 47.634) 47.634 17.942 ( -0.000 -0.000 -1.453) 1.453 18.122 ( -1.353 -2.706 -4.690) 5.581 18.122 ( 1.353 2.706 -4.690) 5.581 19.336 ( 0.000 -0.000 13.628) 13.628 20.410 ( -0.882 -1.763 -27.606) 27.676 20.410 ( 0.882 1.763 -27.606) 27.676 21.497 ( -0.206 -0.412 13.974) 13.981 21.497 ( 0.206 0.412 13.974) 13.981 21.782 ( -0.000 -0.000 -33.962) 33.962 22.794 ( -0.000 -0.000 12.845) 12.845 23.634 ( -0.995 -1.991 22.222) 22.333 23.634 ( 0.995 1.991 22.222) 22.333 24.301 ( -6.024 -12.047 1.311) 13.533 24.301 ( 6.024 12.047 1.311) 13.533 25.059 ( -0.000 -0.000 30.592) 30.592 27.372 ( -0.206 -0.411 -5.493) 5.512 27.372 ( 0.206 0.411 -5.493) 5.512 36.182 ( -0.000 -0.000 -5.756) 5.756 37.756 ( -7.437 -14.874 -22.664) 28.110 37.756 ( 7.437 14.874 -22.664) 28.110 38.876 ( -0.000 -0.000 -30.528) 30.528 109.061 ( -0.000 -0.000 1.645) 1.645 109.668 ( -0.524 -1.049 -2.209) 2.501 109.668 ( 0.524 1.049 -2.209) 2.501 109.702 ( -0.000 -0.000 -2.211) 2.211 109.804 ( -0.170 -0.340 -2.339) 2.370 109.804 ( 0.170 0.340 -2.339) 2.370 ======================= Grid point 129 (25/72) ======================= q-point: ( 0.00 0.00 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( -0.000 -0.000 42.196) 42.196 2.032 ( 0.000 0.000 42.196) 42.196 4.507 ( -0.000 0.000 64.729) 64.729 4.543 ( 0.000 0.000 15.814) 15.814 4.543 ( 0.000 0.000 15.814) 15.814 5.013 ( 0.000 0.000 18.019) 18.019 5.234 ( 0.000 0.000 9.284) 9.284 5.934 ( 0.000 0.000 23.883) 23.883 5.934 ( 0.000 -0.000 23.883) 23.883 6.133 ( 0.000 0.000 27.583) 27.583 6.133 ( 0.000 -0.000 27.583) 27.583 6.388 ( 0.000 -0.000 -11.543) 11.543 6.685 ( 0.000 0.000 10.692) 10.692 7.667 ( 0.000 0.000 7.582) 7.582 7.667 ( 0.000 0.000 7.582) 7.582 7.812 ( 0.000 0.000 38.354) 38.354 8.102 ( 0.000 0.000 3.033) 3.033 8.102 ( 0.000 0.000 3.033) 3.033 8.685 ( -0.000 0.000 18.065) 18.065 8.716 ( -0.000 0.000 18.112) 18.112 8.716 ( 0.000 0.000 18.112) 18.112 8.940 ( 0.000 0.000 24.392) 24.392 9.158 ( 0.000 0.000 -8.687) 8.687 9.158 ( 0.000 0.000 -8.687) 8.687 9.328 ( 0.000 0.000 8.861) 8.861 9.328 ( 0.000 0.000 8.861) 8.861 9.827 ( 0.000 -0.000 -8.044) 8.044 9.827 ( 0.000 0.000 -8.044) 8.044 9.891 ( -0.000 0.000 -8.414) 8.414 10.181 ( -0.000 0.000 -5.946) 5.946 10.181 ( 0.000 0.000 -5.946) 5.946 10.188 ( -0.000 0.000 1.052) 1.052 10.188 ( 0.000 0.000 1.052) 1.052 10.666 ( 0.000 -0.000 -26.263) 26.263 10.830 ( -0.000 0.000 -33.583) 33.583 11.411 ( 0.000 0.000 -6.272) 6.272 11.648 ( 0.000 0.000 -1.943) 1.943 11.648 ( 0.000 -0.000 -1.943) 1.943 11.794 ( 0.000 -0.000 10.410) 10.410 11.794 ( 0.000 -0.000 10.410) 10.410 12.180 ( 0.000 -0.000 3.214) 3.214 12.395 ( 0.000 -0.000 -0.280) 0.280 13.295 ( 0.000 0.000 8.568) 8.568 13.295 ( -0.000 0.000 8.568) 8.568 14.979 ( 0.000 0.000 -9.103) 9.103 14.979 ( 0.000 0.000 -9.103) 9.103 15.158 ( -0.000 0.000 -7.858) 7.858 15.229 ( 0.000 0.000 -9.004) 9.004 16.644 ( 0.000 0.000 20.853) 20.853 16.644 ( 0.000 -0.000 20.853) 20.853 17.966 ( 0.000 0.000 -7.501) 7.501 17.966 ( -0.000 0.000 -7.501) 7.501 18.269 ( 0.000 0.000 2.517) 2.517 18.269 ( 0.000 -0.000 2.517) 2.517 19.360 ( 0.000 0.000 33.176) 33.176 19.779 ( 0.000 0.000 -25.774) 25.774 19.779 ( -0.000 0.000 -25.774) 25.774 21.151 ( 0.000 -0.000 -26.031) 26.031 21.844 ( -0.000 0.000 11.244) 11.244 22.556 ( 0.000 0.000 0.640) 0.640 23.568 ( -0.000 0.000 23.702) 23.702 23.896 ( -0.000 0.000 7.798) 7.798 23.896 ( -0.000 0.000 7.798) 7.798 24.138 ( 0.000 0.000 24.288) 24.288 24.138 ( 0.000 0.000 24.288) 24.288 25.548 ( 0.000 0.000 24.591) 24.591 27.281 ( 0.000 0.000 -3.672) 3.672 27.412 ( -0.000 0.000 -3.463) 3.463 35.922 ( 0.000 -0.000 -6.655) 6.655 35.922 ( -0.000 0.000 -6.655) 6.655 38.046 ( -0.000 0.000 -24.836) 24.836 38.046 ( 0.000 0.000 -24.836) 24.836 109.101 ( 0.000 0.000 2.218) 2.218 109.598 ( 0.000 0.000 -1.764) 1.764 109.598 ( 0.000 0.000 -1.764) 1.764 109.659 ( 0.000 0.000 -3.022) 3.022 109.748 ( 0.000 0.000 -2.691) 2.691 109.748 ( 0.000 -0.000 -2.691) 2.691 ======================= Grid point 130 (26/72) ======================= q-point: ( 0.17 0.00 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 19.776 10.983 38.187) 44.384 2.623 ( 39.513 23.236 31.742) 55.756 4.441 ( -7.839 -1.881 20.817) 22.324 4.534 ( 3.362 -3.810 44.715) 45.003 4.617 ( 5.253 6.469 29.997) 31.134 5.037 ( 0.074 -0.148 20.417) 20.417 5.259 ( 1.988 0.824 10.469) 10.688 5.777 ( -6.603 -2.143 26.583) 27.475 5.873 ( 2.473 -1.099 22.822) 22.981 6.242 ( 1.889 3.641 20.037) 20.452 6.356 ( 12.044 5.333 19.978) 23.929 6.489 ( 6.378 3.974 -6.917) 10.214 6.715 ( 3.214 1.628 12.003) 12.532 7.566 ( -6.883 -2.789 9.969) 12.431 7.646 ( -1.804 -2.320 6.771) 7.381 7.785 ( -2.039 -1.217 36.764) 36.841 8.076 ( -1.731 -1.593 4.479) 5.060 8.117 ( -0.912 0.378 6.277) 6.354 8.479 ( -11.667 -6.883 14.139) 19.581 8.620 ( -9.264 -5.366 11.651) 15.823 8.715 ( -3.370 -0.650 16.726) 17.075 8.795 ( -6.855 -7.393 17.176) 19.916 9.010 ( -11.592 -0.352 9.347) 14.895 9.109 ( -0.771 -3.942 3.752) 5.497 9.310 ( -5.713 -2.427 10.552) 12.243 9.355 ( -1.091 -3.969 12.528) 13.187 9.764 ( -2.081 -3.078 -16.054) 16.479 9.812 ( -7.792 6.378 -7.857) 12.772 9.838 ( -6.746 -1.600 -14.789) 16.333 9.952 ( 3.731 -10.462 -3.722) 11.715 10.153 ( 3.186 1.582 -3.291) 4.846 10.252 ( 0.862 4.438 -3.534) 5.739 10.308 ( 2.308 2.103 -1.684) 3.547 10.841 ( 7.784 -5.058 -24.818) 26.498 10.921 ( 6.613 12.395 -26.566) 30.052 11.318 ( -6.582 -3.795 -6.597) 10.062 11.603 ( -0.836 -2.661 2.425) 3.696 11.631 ( -0.769 0.993 0.185) 1.270 11.815 ( 0.937 -1.339 7.797) 7.966 11.872 ( 4.045 4.943 7.029) 9.497 12.216 ( 2.470 1.461 4.323) 5.189 12.480 ( 6.360 3.313 -0.691) 7.204 13.209 ( -6.348 -3.830 12.300) 14.362 13.317 ( 1.592 0.970 8.001) 8.215 14.810 ( -13.425 -1.943 -6.397) 14.998 14.885 ( -10.837 -14.783 -6.130) 19.328 15.062 ( 2.269 4.631 -9.955) 11.212 15.346 ( 6.288 3.057 -10.155) 12.329 16.676 ( 2.158 1.556 20.473) 20.646 16.773 ( 8.237 4.493 17.957) 20.260 17.923 ( -3.465 -1.635 -7.187) 8.145 17.969 ( -0.186 -0.748 -6.187) 6.235 18.157 ( -7.342 -4.094 8.198) 11.742 18.271 ( 0.038 0.206 3.558) 3.564 19.429 ( 4.763 2.609 29.018) 29.522 19.768 ( -0.512 -0.360 -26.136) 26.144 19.808 ( 2.154 1.385 -25.503) 25.631 21.147 ( -0.317 -0.183 -26.977) 26.980 21.834 ( -0.744 -0.433 12.323) 12.353 22.309 ( -16.108 -9.287 8.317) 20.369 23.315 ( -7.638 -4.407 29.032) 30.342 23.904 ( 0.564 0.420 7.765) 7.797 24.128 ( -0.462 -0.548 24.019) 24.029 24.162 ( 1.862 1.017 23.561) 23.657 24.270 ( 14.876 8.828 -1.097) 17.333 25.571 ( 1.641 0.946 25.057) 25.128 27.273 ( -0.565 -0.328 -4.056) 4.108 27.372 ( -2.642 -1.524 -3.233) 4.445 35.941 ( 1.410 0.804 -6.657) 6.852 36.234 ( 21.402 12.370 -15.530) 29.193 37.980 ( -4.885 -2.859 -25.389) 26.012 38.048 ( 0.173 0.136 -25.340) 25.341 109.100 ( -0.018 -0.010 2.218) 2.218 109.599 ( 0.089 0.052 -1.793) 1.796 109.611 ( 0.870 0.501 -2.257) 2.470 109.657 ( -0.125 -0.072 -2.992) 2.995 109.746 ( -0.108 -0.063 -2.665) 2.667 109.750 ( 0.200 0.116 -2.751) 2.761 ======================= Grid point 131 (27/72) ======================= q-point: ( 0.33 0.00 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( 22.898 11.339 33.880) 42.435 3.577 ( 31.033 19.480 26.635) 45.298 4.244 ( -10.686 -2.059 19.385) 22.231 4.485 ( -4.630 -5.931 35.177) 35.972 4.902 ( 13.732 12.116 28.902) 34.216 5.006 ( -0.768 -1.823 26.142) 26.217 5.325 ( 5.922 -1.172 14.159) 15.392 5.804 ( 11.533 1.727 26.874) 29.295 6.002 ( 0.784 5.952 11.166) 12.678 6.183 ( -1.536 -4.802 15.329) 16.137 6.538 ( -2.774 8.344 11.094) 14.156 6.672 ( 7.478 3.773 -0.737) 8.408 6.879 ( 13.288 2.587 19.477) 23.720 7.396 ( -11.902 -4.188 10.678) 16.529 7.549 ( -2.850 -4.231 13.070) 14.031 7.719 ( -2.400 -1.481 28.075) 28.217 7.927 ( -13.797 -7.951 15.008) 21.882 8.031 ( -0.415 -2.060 7.855) 8.131 8.190 ( -14.263 -4.874 10.596) 18.425 8.390 ( -5.305 -9.340 9.306) 14.211 8.493 ( -15.027 -1.361 0.952) 15.119 8.636 ( -1.614 -4.961 17.063) 17.842 8.846 ( -2.786 -0.270 23.167) 23.335 9.005 ( -3.576 -0.724 18.047) 18.412 9.191 ( -5.031 -3.774 11.314) 12.944 9.267 ( 0.689 -1.646 17.607) 17.697 9.564 ( -12.017 -3.320 -2.480) 12.711 9.776 ( -0.275 5.814 -18.694) 19.579 9.855 ( -0.982 4.758 -13.327) 14.185 9.945 ( 7.234 -14.810 -9.343) 18.946 10.279 ( 2.058 -0.642 -1.428) 2.586 10.345 ( 2.707 3.974 -4.137) 6.343 10.365 ( 4.433 11.716 -5.740) 13.779 10.870 ( 2.300 -10.771 -18.478) 21.511 11.073 ( -4.425 7.678 -18.071) 20.127 11.178 ( -1.861 -0.868 -16.550) 16.677 11.575 ( 1.066 -3.304 7.521) 8.284 11.721 ( 7.264 2.837 2.876) 8.312 11.787 ( 0.551 -3.359 6.022) 6.918 11.986 ( -1.134 8.718 3.856) 9.600 12.275 ( 1.238 2.088 6.568) 7.002 12.635 ( 6.201 -0.353 -1.880) 6.489 13.033 ( -5.598 -4.131 14.608) 16.180 13.360 ( 1.474 0.995 6.460) 6.700 14.494 ( -14.227 0.643 -5.430) 15.241 14.619 ( -3.603 -11.452 -4.910) 12.971 15.172 ( 2.937 3.767 -12.232) 13.131 15.467 ( 3.934 1.209 -10.489) 11.268 16.731 ( 1.326 1.704 18.950) 19.073 16.967 ( 7.254 3.542 18.966) 20.613 17.825 ( -4.732 -1.224 -1.490) 5.110 17.856 ( -6.419 -6.218 6.911) 11.297 18.062 ( -0.230 -0.091 -1.411) 1.432 18.277 ( -0.176 1.198 4.745) 4.897 19.526 ( 2.578 0.352 17.146) 17.343 19.781 ( 1.805 1.037 -20.910) 21.013 19.875 ( 2.454 2.130 -25.153) 25.362 21.138 ( -0.358 -0.208 -29.049) 29.052 21.815 ( -0.516 -0.390 14.696) 14.711 21.966 ( -9.954 -5.594 15.539) 19.283 23.215 ( -1.847 -1.062 28.053) 28.134 23.922 ( 0.611 0.698 7.361) 7.420 24.111 ( -0.519 -0.683 24.398) 24.413 24.221 ( 2.810 1.169 22.078) 22.287 24.495 ( 3.706 2.614 -3.256) 5.583 25.615 ( 1.601 0.911 25.915) 25.981 27.259 ( -0.489 -0.314 -4.793) 4.829 27.313 ( -1.740 -0.979 -3.677) 4.184 35.979 ( 1.429 0.790 -6.647) 6.845 36.753 ( 17.245 10.036 -22.452) 30.037 37.839 ( -5.528 -3.366 -28.852) 29.569 38.053 ( 0.142 0.210 -26.374) 26.376 109.100 ( -0.012 -0.007 2.214) 2.214 109.602 ( 0.092 0.057 -1.853) 1.856 109.631 ( 0.614 0.342 -2.828) 2.914 109.654 ( -0.067 -0.029 -2.969) 2.970 109.743 ( -0.112 -0.068 -2.609) 2.612 109.756 ( 0.204 0.120 -2.882) 2.891 ======================= Grid point 132 (28/72) ======================= q-point: (-0.50 0.00 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.185 ( 0.000 0.000 34.326) 34.326 4.052 ( -0.000 0.000 26.916) 26.916 4.082 ( 0.000 -0.000 19.963) 19.963 4.309 ( -0.000 0.000 36.859) 36.859 4.988 ( 0.000 0.000 28.796) 28.796 5.157 ( 0.000 -0.000 12.599) 12.599 5.417 ( 0.000 0.000 17.486) 17.486 5.869 ( -0.000 -0.000 1.307) 1.307 6.110 ( 0.000 -0.000 21.275) 21.275 6.223 ( -0.000 0.000 28.316) 28.316 6.592 ( -0.000 -0.000 6.507) 6.507 6.700 ( 0.000 0.000 13.922) 13.922 7.129 ( 0.000 0.000 3.675) 3.675 7.167 ( -0.000 -0.000 14.523) 14.523 7.355 ( 0.000 0.000 23.565) 23.565 7.707 ( 0.000 0.000 23.127) 23.127 7.736 ( 0.000 -0.000 7.584) 7.584 7.995 ( 0.000 0.000 13.611) 13.611 8.017 ( -0.000 0.000 15.193) 15.193 8.257 ( 0.000 0.000 4.389) 4.389 8.323 ( 0.000 0.000 5.908) 5.908 8.642 ( 0.000 0.000 20.173) 20.173 8.828 ( 0.000 0.000 22.093) 22.093 9.044 ( -0.000 -0.000 15.926) 15.926 9.046 ( 0.000 0.000 16.172) 16.172 9.291 ( -0.000 -0.000 16.004) 16.004 9.399 ( 0.000 0.000 -2.705) 2.705 9.813 ( 0.000 -0.000 -16.055) 16.055 9.871 ( 0.000 0.000 -11.327) 11.327 9.927 ( 0.000 0.000 -11.116) 11.116 10.287 ( 0.000 0.000 -0.725) 0.725 10.371 ( 0.000 0.000 -0.152) 0.152 10.620 ( 0.000 0.000 -12.773) 12.773 10.702 ( 0.000 -0.000 -14.282) 14.282 11.059 ( 0.000 -0.000 -12.120) 12.120 11.176 ( 0.000 0.000 -23.872) 23.872 11.570 ( 0.000 0.000 11.707) 11.707 11.737 ( 0.000 0.000 5.571) 5.571 11.897 ( 0.000 -0.000 -0.309) 0.309 11.993 ( -0.000 0.000 4.467) 4.467 12.297 ( 0.000 0.000 9.315) 9.315 12.667 ( 0.000 0.000 -3.087) 3.087 12.972 ( 0.000 0.000 11.593) 11.593 13.380 ( 0.000 0.000 5.360) 5.360 14.369 ( 0.000 -0.000 -6.319) 6.319 14.514 ( 0.000 0.000 -3.241) 3.241 15.222 ( 0.000 0.000 -13.146) 13.146 15.510 ( 0.000 0.000 -10.454) 10.454 16.752 ( 0.000 0.000 17.928) 17.928 17.070 ( 0.000 0.000 21.870) 21.870 17.730 ( 0.000 0.000 15.749) 15.749 17.777 ( 0.000 0.000 -5.485) 5.485 18.065 ( 0.000 0.000 -4.291) 4.291 18.284 ( 0.000 0.000 4.974) 4.974 19.543 ( 0.000 0.000 8.191) 8.191 19.815 ( 0.000 0.000 -14.679) 14.679 19.915 ( 0.000 0.000 -24.950) 24.950 21.133 ( 0.000 0.000 -30.192) 30.192 21.818 ( 0.000 0.000 15.684) 15.684 21.835 ( -0.000 -0.000 16.971) 16.971 23.194 ( 0.000 0.000 27.505) 27.505 23.933 ( 0.000 0.000 6.920) 6.920 24.101 ( 0.000 0.000 24.762) 24.762 24.261 ( 0.000 0.000 21.323) 21.323 24.528 ( 0.000 0.000 -2.456) 2.456 25.636 ( 0.000 0.000 26.285) 26.285 27.252 ( 0.000 0.000 -5.146) 5.146 27.292 ( 0.000 0.000 -4.107) 4.107 35.998 ( 0.000 0.000 -6.635) 6.635 36.982 ( 0.000 0.000 -20.547) 20.547 37.757 ( 0.000 0.000 -33.322) 33.322 38.056 ( 0.000 0.000 -26.906) 26.906 109.100 ( 0.000 0.000 2.211) 2.211 109.603 ( 0.000 0.000 -1.884) 1.884 109.638 ( 0.000 0.000 -2.925) 2.925 109.654 ( 0.000 0.000 -3.017) 3.017 109.742 ( 0.000 0.000 -2.579) 2.579 109.759 ( 0.000 0.000 -2.949) 2.949 ======================= Grid point 137 (29/72) ======================= q-point: ( 0.17 0.17 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( 15.694 30.497 32.589) 47.312 3.294 ( 20.346 32.074 27.467) 46.873 4.365 ( 2.450 -5.745 22.954) 23.789 4.561 ( -9.188 4.468 25.906) 27.848 4.694 ( 9.634 1.105 38.971) 40.160 5.010 ( -1.563 -0.916 24.815) 24.881 5.267 ( -2.991 -0.134 16.548) 16.816 5.829 ( -0.763 7.017 17.621) 18.982 5.899 ( 8.703 7.501 22.219) 25.014 6.304 ( -7.351 -5.043 11.650) 14.669 6.441 ( 10.584 3.132 18.213) 21.297 6.621 ( 4.684 8.271 -4.322) 10.442 6.825 ( 2.371 9.341 17.119) 19.645 7.478 ( 2.225 -3.148 11.876) 12.486 7.599 ( -5.769 -2.281 6.247) 8.804 7.726 ( -2.584 -4.582 35.667) 36.053 7.981 ( -4.313 -7.253 8.519) 11.991 8.107 ( -3.238 -3.932 11.380) 12.468 8.210 ( -5.450 -13.878 7.758) 16.808 8.455 ( -8.262 -9.814 7.929) 15.081 8.615 ( 0.976 -7.629 15.956) 17.713 8.703 ( -9.290 -3.734 6.651) 12.020 8.822 ( -2.320 -9.323 17.692) 20.133 9.051 ( 0.466 -3.954 17.175) 17.631 9.184 ( -6.057 -7.068 17.011) 19.392 9.327 ( -6.326 0.093 12.784) 14.264 9.470 ( -2.867 -18.254 0.061) 18.478 9.735 ( -1.280 -4.816 -14.014) 14.874 9.871 ( 4.216 2.664 -17.328) 18.031 10.059 ( -7.091 13.363 -12.087) 19.364 10.238 ( 5.400 3.411 -0.828) 6.441 10.320 ( 5.024 4.413 -4.384) 7.996 10.384 ( 6.876 -0.972 -3.863) 7.947 10.808 ( -9.940 2.057 -23.183) 25.308 11.063 ( 8.307 -1.580 -19.057) 20.849 11.179 ( -4.973 -6.807 -11.833) 14.530 11.621 ( -1.665 7.610 4.463) 8.978 11.657 ( 3.171 0.981 2.907) 4.412 11.820 ( -3.782 0.965 4.126) 5.680 11.983 ( 10.874 3.503 6.728) 13.259 12.246 ( 0.852 0.711 5.314) 5.429 12.584 ( 0.062 5.084 -0.849) 5.155 13.057 ( -5.273 -7.976 15.078) 17.854 13.389 ( 3.112 5.441 6.361) 8.930 14.481 ( -7.490 -18.732 -4.043) 20.576 14.808 ( -6.315 -1.345 -7.164) 9.644 15.078 ( 3.446 -0.109 -10.766) 11.305 15.454 ( 2.234 5.474 -10.701) 12.226 16.739 ( 3.012 3.385 19.838) 20.349 16.899 ( 2.855 6.359 17.502) 18.839 17.861 ( -1.961 -5.308 -0.431) 5.675 17.943 ( -3.960 -0.154 -3.820) 5.504 18.019 ( -1.835 -6.776 8.231) 10.818 18.262 ( -0.152 -1.933 3.146) 3.696 19.527 ( 2.452 5.898 23.490) 24.343 19.769 ( 0.519 0.854 -26.637) 26.656 19.854 ( 2.006 2.459 -24.533) 24.737 21.141 ( -0.221 -0.381 -28.518) 28.522 21.819 ( -0.497 -0.774 14.078) 14.108 22.040 ( -7.109 -12.488 14.456) 20.383 23.228 ( -1.612 -2.800 28.323) 28.507 23.926 ( 1.185 1.478 8.617) 8.823 24.114 ( -0.951 -0.948 23.141) 23.180 24.205 ( 1.493 3.277 21.627) 21.925 24.454 ( 3.593 5.437 -2.392) 6.941 25.602 ( 0.929 1.628 25.760) 25.828 27.263 ( -0.304 -0.490 -4.590) 4.626 27.325 ( -1.294 -2.270 -3.512) 4.378 35.979 ( 1.326 2.354 -6.732) 7.254 36.627 ( 11.943 20.579 -22.149) 32.507 37.833 ( -5.770 -9.815 -25.462) 27.892 38.091 ( 1.944 3.241 -27.843) 28.099 109.100 ( -0.009 -0.015 2.216) 2.216 109.603 ( 0.148 0.250 -1.878) 1.900 109.625 ( 0.349 0.620 -2.678) 2.771 109.655 ( -0.074 -0.138 -2.953) 2.957 109.745 ( -0.008 -0.007 -2.667) 2.667 109.754 ( 0.095 0.160 -2.826) 2.832 ======================= Grid point 138 (30/72) ======================= q-point: ( 0.33 0.17 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.341 ( 4.208 31.980 30.261) 44.228 3.857 ( 15.310 6.002 28.873) 33.228 4.336 ( -9.637 8.265 19.115) 22.947 4.415 ( -8.165 -0.543 36.017) 36.935 4.813 ( 6.811 -11.103 26.510) 29.537 4.996 ( 9.896 -13.977 17.468) 24.462 5.266 ( 4.216 1.649 19.537) 20.055 5.886 ( 3.532 1.371 8.873) 9.648 6.003 ( -9.218 -4.384 14.371) 17.627 6.315 ( 10.418 16.479 20.147) 28.036 6.657 ( 4.474 0.616 15.150) 15.809 6.758 ( -0.535 6.113 9.920) 11.664 7.014 ( 9.562 9.884 14.051) 19.661 7.354 ( -16.918 1.708 5.608) 17.905 7.508 ( -6.220 -0.197 21.210) 22.104 7.704 ( 4.641 0.281 21.075) 21.582 7.746 ( -3.084 -6.051 18.581) 19.783 7.927 ( -5.122 -6.632 10.643) 13.546 8.027 ( -8.717 -5.903 7.787) 13.095 8.247 ( -2.165 -7.194 10.460) 12.879 8.385 ( -2.912 -12.930 -3.604) 13.735 8.621 ( -0.318 4.443 19.040) 19.554 8.800 ( 0.901 0.241 22.470) 22.490 9.021 ( -0.904 2.751 18.710) 18.933 9.139 ( -1.295 -10.200 11.343) 15.309 9.162 ( 2.905 -5.258 19.701) 20.596 9.272 ( -1.466 -11.354 8.450) 14.229 9.669 ( 2.568 -7.907 -11.891) 14.509 9.977 ( -3.360 8.906 -17.447) 19.874 10.072 ( -0.823 9.685 -11.837) 15.317 10.316 ( -1.064 3.718 -0.262) 3.876 10.432 ( 0.177 3.990 -2.532) 4.729 10.544 ( 6.370 -4.092 -12.520) 14.631 10.679 ( -0.617 1.026 -13.523) 13.576 10.983 ( -2.014 -9.247 -12.853) 15.961 11.130 ( 1.441 -5.534 -21.767) 22.505 11.686 ( -3.229 7.748 7.356) 11.161 11.769 ( 5.386 1.314 2.240) 5.979 11.783 ( -1.096 7.338 3.980) 8.420 12.164 ( -3.427 5.698 4.095) 7.809 12.299 ( 4.916 -0.972 5.233) 7.246 12.496 ( 0.058 -11.613 3.223) 12.052 12.963 ( -0.027 -0.616 10.942) 10.959 13.512 ( -1.582 12.424 3.472) 12.996 14.198 ( -0.587 -17.735 -3.453) 18.078 14.722 ( -7.226 10.261 -6.900) 14.322 15.122 ( 4.749 -6.901 -11.634) 14.336 15.528 ( 0.610 3.200 -10.717) 11.202 16.809 ( -1.414 5.095 18.254) 19.005 17.003 ( 4.703 -0.667 20.374) 20.920 17.738 ( -2.990 -4.478 15.475) 16.385 17.850 ( -5.202 3.757 -2.711) 6.966 18.016 ( 3.805 -2.540 -2.953) 5.445 18.216 ( 0.840 -7.087 2.324) 7.506 19.603 ( -1.173 6.001 13.905) 15.190 19.811 ( 1.447 1.920 -20.918) 21.056 19.905 ( 1.174 -0.001 -24.756) 24.784 21.134 ( -0.139 -0.164 -30.255) 30.255 21.807 ( 0.118 -0.277 16.059) 16.062 21.854 ( -3.116 -4.083 16.466) 17.249 23.193 ( -0.381 -0.773 27.414) 27.427 23.964 ( -0.349 2.955 9.899) 10.337 24.086 ( 0.007 -1.702 22.070) 22.135 24.276 ( 1.061 4.233 18.571) 19.077 24.497 ( 0.822 -2.936 0.292) 3.063 25.629 ( 0.670 0.339 26.424) 26.435 27.256 ( -0.210 0.192 -5.011) 5.019 27.289 ( -0.448 -1.157 -4.196) 4.375 36.021 ( -0.045 2.522 -6.817) 7.269 36.995 ( 6.160 12.290 -22.515) 26.380 37.617 ( -0.854 -14.750 -26.852) 30.648 38.156 ( -1.318 6.189 -31.067) 31.705 109.100 ( -0.003 -0.005 2.211) 2.211 109.608 ( -0.101 0.517 -2.013) 2.081 109.632 ( 0.304 -0.240 -2.782) 2.808 109.653 ( 0.017 -0.113 -2.938) 2.940 109.745 ( -0.141 0.273 -2.696) 2.714 109.756 ( 0.146 -0.084 -2.912) 2.917 ======================= Grid point 139 (31/72) ======================= q-point: (-0.50 0.17 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.383 ( -29.301 13.160 29.911) 43.891 3.832 ( -13.820 -12.247 27.707) 33.296 4.232 ( -2.171 11.663 26.862) 29.365 4.472 ( 5.248 9.730 29.627) 31.623 4.779 ( 3.958 -13.531 28.963) 32.212 5.051 ( 5.297 -12.065 13.432) 18.816 5.280 ( 0.869 -5.406 21.622) 22.304 5.877 ( 3.832 0.023 3.251) 5.025 6.118 ( 12.634 -2.801 16.631) 21.073 6.275 ( -28.103 2.891 27.897) 39.704 6.496 ( -8.843 4.139 12.189) 15.618 6.788 ( -5.029 0.466 4.573) 6.813 7.070 ( -10.554 -4.960 15.914) 19.730 7.364 ( 7.934 11.864 8.998) 16.872 7.506 ( -0.128 11.179 22.788) 25.383 7.650 ( 2.418 -6.917 21.626) 22.833 7.832 ( 2.459 7.473 10.259) 12.929 7.888 ( 14.612 -6.815 14.098) 21.418 8.046 ( 4.189 4.255 6.001) 8.465 8.239 ( 8.743 -2.802 8.136) 12.267 8.369 ( 10.701 -0.862 6.141) 12.368 8.689 ( -1.660 4.216 16.266) 16.885 8.760 ( 0.444 -2.384 17.981) 18.144 8.964 ( -0.994 -3.510 20.334) 20.659 9.127 ( 5.204 0.037 15.867) 16.699 9.187 ( 4.720 -3.273 9.439) 11.049 9.291 ( 10.057 -5.371 16.649) 20.179 9.668 ( 5.187 -5.889 -15.022) 16.948 9.934 ( -7.551 6.348 -15.566) 18.428 10.230 ( 0.486 14.965 -10.840) 18.485 10.295 ( -0.865 -5.699 -5.633) 8.059 10.369 ( -8.624 -5.714 -5.987) 11.953 10.426 ( -6.213 3.482 -5.012) 8.709 10.816 ( 8.365 -6.692 -10.166) 14.768 10.960 ( 3.944 1.748 -14.900) 15.512 11.095 ( 2.940 -4.311 -22.393) 22.993 11.675 ( -3.213 3.808 4.876) 6.971 11.808 ( 0.865 -1.290 3.251) 3.603 11.883 ( -7.178 1.350 0.017) 7.304 11.996 ( -8.552 6.664 8.757) 13.936 12.263 ( -0.574 -2.245 7.807) 8.144 12.590 ( 10.565 -6.639 0.564) 12.491 12.965 ( 0.842 -0.370 11.043) 11.081 13.517 ( -10.104 7.811 3.481) 13.237 14.170 ( 13.564 -7.330 -2.944) 15.696 14.750 ( -2.771 10.830 -7.330) 13.368 15.106 ( 2.351 -7.755 -11.445) 14.023 15.534 ( -2.490 0.826 -10.919) 11.230 16.797 ( -4.363 3.703 18.764) 19.618 17.012 ( -1.332 -4.250 19.722) 20.218 17.738 ( 5.109 0.340 16.506) 17.282 17.860 ( 0.427 6.648 -3.635) 7.589 18.019 ( -0.007 -5.124 -2.811) 5.845 18.200 ( 4.969 -3.860 2.328) 6.709 19.616 ( -3.720 3.793 15.882) 16.747 19.813 ( -2.543 -0.370 -22.999) 23.142 19.895 ( -1.011 -0.854 -24.661) 24.696 21.134 ( 0.213 0.038 -30.260) 30.261 21.810 ( 0.010 -0.432 16.007) 16.013 21.850 ( 5.220 0.866 16.555) 17.380 23.193 ( 0.858 -0.056 27.419) 27.432 23.959 ( -2.593 1.796 9.954) 10.442 24.091 ( 1.689 -0.875 22.591) 22.671 24.282 ( -3.935 1.131 18.044) 18.502 24.491 ( 1.872 -2.116 0.249) 2.837 25.629 ( -0.619 -0.415 26.401) 26.411 27.256 ( -0.043 0.269 -5.015) 5.023 27.289 ( 1.213 -0.184 -4.191) 4.367 36.021 ( -2.137 1.292 -6.825) 7.268 36.994 ( -13.764 0.836 -22.470) 26.363 37.619 ( 13.277 -6.685 -26.912) 30.745 38.155 ( -4.759 4.268 -31.044) 31.696 109.100 ( 0.006 0.000 2.211) 2.211 109.608 ( -0.399 0.346 -2.012) 2.081 109.633 ( 0.065 -0.387 -2.788) 2.815 109.652 ( 0.081 -0.066 -2.932) 2.934 109.746 ( -0.164 0.258 -2.698) 2.715 109.756 ( -0.002 -0.169 -2.911) 2.916 ======================= Grid point 144 (32/72) ======================= q-point: ( 0.33 0.33 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.895 ( -1.379 -2.758 27.959) 28.129 3.895 ( 1.379 2.758 27.959) 28.129 4.486 ( -1.341 -2.682 30.395) 30.543 4.486 ( 1.341 2.682 30.395) 30.543 4.500 ( 0.000 -0.000 23.593) 23.593 4.704 ( -0.000 -0.000 18.800) 18.800 5.286 ( -0.000 -0.000 12.835) 12.835 5.910 ( -2.191 -4.383 10.157) 11.277 5.910 ( 2.191 4.383 10.157) 11.277 6.574 ( -0.000 -0.000 24.611) 24.611 6.737 ( -3.910 -7.820 12.837) 15.532 6.737 ( 3.910 7.820 12.837) 15.532 7.170 ( -0.000 0.000 6.053) 6.053 7.481 ( -5.302 -10.604 17.767) 21.359 7.481 ( 5.302 10.604 17.767) 21.359 7.585 ( -0.000 -0.000 38.739) 38.739 7.892 ( -6.639 -13.278 0.222) 14.847 7.892 ( 6.639 13.278 0.222) 14.847 7.895 ( -0.000 -0.000 6.913) 6.913 8.093 ( -1.561 -3.121 11.160) 11.693 8.093 ( 1.561 3.121 11.160) 11.693 8.811 ( 0.000 0.000 18.099) 18.099 8.839 ( -4.949 -9.898 12.050) 16.361 8.839 ( 4.949 9.898 12.050) 16.361 9.089 ( -0.000 -0.000 23.433) 23.433 9.125 ( -2.313 -4.626 18.914) 19.608 9.125 ( 2.313 4.626 18.914) 19.608 9.582 ( -0.000 -0.000 -14.023) 14.023 10.160 ( -3.548 -7.097 -15.323) 17.255 10.160 ( 3.548 7.097 -15.323) 17.255 10.253 ( -0.000 -0.000 -4.529) 4.529 10.503 ( -0.000 -0.000 -2.058) 2.058 10.590 ( -4.466 -8.931 -7.369) 12.410 10.590 ( 4.466 8.931 -7.369) 12.410 10.978 ( -2.680 -5.359 -20.015) 20.892 10.978 ( 2.680 5.359 -20.015) 20.892 11.748 ( -0.976 -1.952 3.991) 4.549 11.748 ( 0.976 1.952 3.991) 4.549 12.079 ( -0.000 -0.000 -6.976) 6.976 12.212 ( -2.932 -5.864 7.745) 10.147 12.212 ( 2.932 5.864 7.745) 10.147 12.298 ( -0.000 -0.000 9.368) 9.368 12.966 ( -0.000 -0.000 8.725) 8.725 13.833 ( -7.244 -14.489 -0.339) 16.202 13.833 ( 7.244 14.489 -0.339) 16.202 14.939 ( -4.196 -8.392 -9.617) 13.436 14.939 ( 4.196 8.392 -9.617) 13.436 15.563 ( -0.000 -0.000 -10.859) 10.859 16.931 ( -2.557 -5.114 19.196) 20.030 16.931 ( 2.557 5.114 19.196) 20.030 17.685 ( 0.000 0.000 20.167) 20.167 17.913 ( -0.000 -0.000 -1.027) 1.027 18.046 ( -2.922 -5.843 -2.408) 6.963 18.046 ( 2.922 5.843 -2.408) 6.963 19.682 ( 0.000 0.000 18.917) 18.917 19.869 ( -1.286 -2.572 -26.088) 26.246 19.869 ( 1.286 2.572 -26.088) 26.246 21.132 ( -0.000 -0.000 -30.956) 30.956 21.807 ( -0.153 -0.306 16.722) 16.726 21.807 ( 0.153 0.306 16.722) 16.726 23.185 ( -0.000 -0.000 27.110) 27.110 24.034 ( -1.451 -2.902 16.672) 16.984 24.034 ( 1.451 2.902 16.672) 16.984 24.391 ( -2.636 -5.272 8.979) 10.741 24.391 ( 2.636 5.272 8.979) 10.741 25.632 ( -0.000 -0.000 26.691) 26.691 27.267 ( -0.372 -0.745 -4.778) 4.850 27.267 ( 0.372 0.745 -4.778) 4.850 36.054 ( -0.000 -0.000 -6.977) 6.977 37.287 ( -6.769 -13.539 -23.865) 28.261 37.287 ( 6.769 13.539 -23.865) 28.261 38.231 ( -0.000 -0.000 -33.486) 33.486 109.100 ( -0.000 -0.000 2.209) 2.209 109.622 ( -0.307 -0.614 -2.396) 2.493 109.622 ( 0.307 0.614 -2.396) 2.493 109.651 ( -0.000 -0.000 -2.905) 2.905 109.752 ( -0.132 -0.263 -2.856) 2.871 109.752 ( 0.132 0.263 -2.856) 2.871 ======================= Grid point 172 (33/72) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( -0.000 0.000 41.651) 41.651 2.867 ( 0.000 0.000 41.651) 41.651 4.867 ( 0.000 -0.000 16.518) 16.518 4.867 ( 0.000 0.000 16.518) 16.518 5.297 ( 0.000 0.000 13.976) 13.976 5.373 ( 0.000 -0.000 17.497) 17.497 5.795 ( 0.000 -0.000 44.716) 44.716 6.209 ( 0.000 -0.000 -6.091) 6.091 6.330 ( 0.000 0.000 16.038) 16.038 6.330 ( 0.000 -0.000 16.038) 16.038 6.618 ( 0.000 0.000 20.114) 20.114 6.618 ( 0.000 0.000 20.114) 20.114 6.943 ( 0.000 0.000 18.343) 18.343 7.645 ( -0.000 -0.000 -12.063) 12.063 7.645 ( 0.000 -0.000 -12.063) 12.063 8.166 ( 0.000 0.000 3.461) 3.461 8.166 ( -0.000 -0.000 3.461) 3.461 8.556 ( -0.000 0.000 34.678) 34.678 8.810 ( 0.000 0.000 -10.934) 10.934 8.914 ( -0.000 0.000 11.668) 11.668 8.914 ( 0.000 0.000 11.668) 11.668 9.140 ( 0.000 0.000 -21.073) 21.073 9.140 ( 0.000 0.000 -21.073) 21.073 9.284 ( 0.000 -0.000 11.502) 11.502 9.284 ( 0.000 0.000 11.502) 11.502 9.362 ( 0.000 0.000 15.239) 15.239 9.787 ( -0.000 -0.000 5.937) 5.937 9.927 ( 0.000 0.000 9.439) 9.439 9.927 ( -0.000 0.000 9.439) 9.439 10.146 ( 0.000 0.000 -21.551) 21.551 10.166 ( 0.000 0.000 6.579) 6.579 10.166 ( 0.000 0.000 6.579) 6.579 10.294 ( 0.000 -0.000 11.463) 11.463 10.294 ( 0.000 0.000 11.463) 11.463 10.449 ( -0.000 0.000 -7.272) 7.272 11.293 ( 0.000 0.000 -5.834) 5.834 11.547 ( 0.000 0.000 -7.943) 7.943 11.547 ( -0.000 0.000 -7.943) 7.943 11.978 ( 0.000 0.000 7.679) 7.679 11.978 ( -0.000 0.000 7.679) 7.679 12.220 ( -0.000 -0.000 0.441) 0.441 12.387 ( 0.000 0.000 -0.691) 0.691 13.494 ( 0.000 0.000 11.151) 11.151 13.494 ( -0.000 -0.000 11.151) 11.151 14.781 ( 0.000 -0.000 -10.579) 10.579 14.781 ( 0.000 0.000 -10.579) 10.579 14.981 ( -0.000 0.000 -10.030) 10.030 15.037 ( 0.000 0.000 -10.224) 10.224 16.991 ( -0.000 -0.000 13.939) 13.939 16.991 ( 0.000 0.000 13.939) 13.939 17.805 ( 0.000 0.000 -8.452) 8.452 17.805 ( -0.000 0.000 -8.452) 8.452 18.331 ( -0.000 -0.000 3.482) 3.482 18.331 ( -0.000 0.000 3.482) 3.482 19.326 ( 0.000 0.000 -19.850) 19.850 19.326 ( 0.000 0.000 -19.850) 19.850 19.837 ( 0.000 0.000 15.353) 15.353 20.627 ( -0.000 0.000 -24.827) 24.827 22.133 ( 0.000 0.000 15.787) 15.787 22.596 ( 0.000 0.000 3.330) 3.330 24.105 ( 0.000 -0.000 13.190) 13.190 24.105 ( 0.000 0.000 13.190) 13.190 24.125 ( 0.000 0.000 31.748) 31.748 24.575 ( 0.000 0.000 19.589) 19.589 24.575 ( 0.000 -0.000 19.589) 19.589 25.973 ( 0.000 0.000 18.067) 18.067 27.228 ( 0.000 -0.000 -1.592) 1.592 27.343 ( 0.000 0.000 -3.448) 3.448 35.797 ( 0.000 0.000 -5.709) 5.709 35.797 ( 0.000 0.000 -5.709) 5.709 37.534 ( 0.000 0.000 -26.305) 26.305 37.534 ( 0.000 0.000 -26.305) 26.305 109.148 ( 0.000 0.000 2.513) 2.513 109.563 ( 0.000 0.000 -1.715) 1.715 109.563 ( 0.000 0.000 -1.715) 1.715 109.595 ( -0.000 0.000 -3.337) 3.337 109.691 ( 0.000 0.000 -2.946) 2.946 109.691 ( 0.000 -0.000 -2.946) 2.946 ======================= Grid point 173 (34/72) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.073 ( 15.679 8.807 39.161) 43.093 3.291 ( 30.183 17.675 34.918) 49.424 4.802 ( -5.253 -2.597 18.073) 18.999 4.928 ( 4.493 2.088 16.475) 17.203 5.327 ( 2.309 1.620 14.915) 15.179 5.407 ( 1.982 0.908 16.996) 17.135 5.734 ( -4.258 -2.182 35.517) 35.838 6.213 ( -2.141 -3.530 10.741) 11.507 6.308 ( 1.015 0.456 22.841) 22.868 6.351 ( 5.842 6.538 2.810) 9.208 6.632 ( -1.115 -5.123 17.031) 17.819 6.748 ( 4.754 7.587 16.302) 18.599 6.959 ( 5.495 1.643 12.600) 13.844 7.601 ( -3.350 -1.129 -8.609) 9.307 7.678 ( 1.844 0.417 -3.303) 3.805 8.149 ( -1.081 -0.720 2.958) 3.230 8.178 ( -0.046 0.123 4.534) 4.536 8.553 ( -0.917 -0.478 30.582) 30.599 8.670 ( -9.682 -6.890 7.416) 14.007 8.780 ( -11.570 -2.939 7.624) 14.164 8.875 ( -2.661 -5.693 0.727) 6.326 9.013 ( -8.737 -1.470 4.299) 9.847 9.127 ( 0.798 -3.260 -12.951) 13.379 9.256 ( -4.135 0.395 4.436) 6.077 9.345 ( 2.923 1.815 -2.522) 4.266 9.405 ( 1.536 -0.451 -9.953) 10.081 9.622 ( -7.384 -6.808 15.037) 18.083 9.691 ( -12.162 -3.539 9.323) 15.727 9.888 ( -4.861 1.628 13.059) 14.029 10.012 ( -0.314 -10.461 5.211) 11.691 10.175 ( -0.571 6.964 6.965) 9.866 10.243 ( 3.147 -1.426 0.377) 3.476 10.355 ( 1.210 5.072 9.762) 11.068 10.497 ( 9.275 -3.556 -8.557) 13.111 10.568 ( 7.111 9.769 -6.363) 13.656 11.184 ( -8.402 -4.721 -7.031) 11.930 11.555 ( 1.419 -0.335 -6.314) 6.480 11.575 ( 3.093 2.584 -5.522) 6.836 11.951 ( -1.480 -2.124 5.061) 5.685 12.021 ( 2.296 3.203 6.871) 7.921 12.285 ( 4.235 2.142 2.374) 5.307 12.463 ( 5.665 3.112 -1.305) 6.594 13.453 ( -3.454 -2.034 12.328) 12.963 13.504 ( 0.665 0.381 10.588) 10.615 14.668 ( -8.052 -2.389 -7.577) 11.312 14.748 ( -9.538 -9.672 -7.877) 15.703 14.854 ( -0.309 1.976 -10.795) 10.979 15.126 ( 5.189 2.772 -11.810) 13.194 17.002 ( 0.702 0.430 12.562) 12.589 17.091 ( 7.351 4.286 13.645) 16.081 17.767 ( -2.547 -1.796 -8.174) 8.748 17.827 ( 1.380 1.023 -7.586) 7.779 18.277 ( -4.208 -2.642 4.793) 6.903 18.351 ( 1.140 0.971 4.145) 4.407 19.298 ( -1.766 -1.430 -20.498) 20.623 19.355 ( 2.127 1.575 -19.937) 20.112 19.869 ( 2.373 1.378 14.209) 14.471 20.617 ( -0.794 -0.458 -24.808) 24.825 22.132 ( -0.022 -0.016 15.965) 15.965 22.465 ( -8.796 -5.072 7.903) 12.867 23.948 ( -4.455 -2.582 32.833) 33.235 24.110 ( 0.353 0.247 13.025) 13.032 24.347 ( 8.432 4.774 10.146) 14.030 24.569 ( -0.553 -0.064 19.691) 19.699 24.590 ( 1.303 0.556 19.211) 19.263 26.005 ( 2.314 1.337 18.499) 18.691 27.212 ( -1.147 -0.664 -1.987) 2.389 27.309 ( -2.355 -1.359 -3.023) 4.066 35.815 ( 1.335 0.765 -5.813) 6.014 35.983 ( 13.648 7.887 -10.264) 18.810 37.464 ( -5.455 -3.161 -26.217) 26.964 37.528 ( -0.413 -0.228 -26.602) 26.607 109.148 ( -0.017 -0.010 2.515) 2.515 109.564 ( 0.052 0.031 -1.736) 1.737 109.569 ( 0.432 0.248 -1.939) 2.002 109.594 ( -0.087 -0.050 -3.312) 3.313 109.690 ( -0.072 -0.042 -2.924) 2.925 109.693 ( 0.123 0.072 -2.989) 2.993 ======================= Grid point 174 (35/72) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 292 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.545 ( 20.876 10.860 35.227) 42.363 4.101 ( 29.937 18.502 26.697) 44.173 4.620 ( -9.990 -4.683 19.248) 22.186 5.012 ( 0.733 -0.186 18.867) 18.882 5.373 ( -2.089 2.339 15.651) 15.962 5.444 ( 2.828 -0.514 18.805) 19.024 5.683 ( 2.804 -0.388 21.088) 21.277 6.124 ( -5.686 -2.904 9.644) 11.566 6.417 ( 7.960 -0.594 23.815) 25.117 6.487 ( 3.950 -1.067 9.025) 9.909 6.645 ( 7.920 9.056 9.270) 15.188 6.864 ( -0.732 8.275 13.883) 16.178 7.160 ( 11.154 0.431 8.263) 13.888 7.499 ( -7.849 -1.470 -1.605) 8.145 7.700 ( 1.679 -0.618 7.751) 7.955 8.087 ( -9.760 -5.872 9.238) 14.666 8.127 ( -0.199 -0.803 0.582) 1.011 8.365 ( -8.542 -11.123 6.979) 15.665 8.444 ( -12.776 -0.546 17.605) 21.759 8.534 ( -8.231 0.557 24.810) 26.146 8.679 ( -5.544 -10.220 13.959) 18.167 8.906 ( -4.131 1.470 3.452) 5.580 9.093 ( -0.519 -4.277 -13.319) 13.999 9.152 ( -5.369 -0.811 -0.204) 5.433 9.228 ( -3.523 -2.237 -10.445) 11.248 9.471 ( 3.651 0.444 1.955) 4.165 9.553 ( -0.037 -1.220 14.819) 14.870 9.657 ( 4.155 4.691 8.409) 10.487 9.780 ( -8.150 3.184 14.018) 16.525 9.916 ( 2.175 -10.885 4.292) 11.901 10.257 ( 2.082 2.438 -0.869) 3.322 10.274 ( -0.319 6.320 0.713) 6.368 10.420 ( 1.949 0.407 8.053) 8.296 10.555 ( 1.819 -6.002 -9.584) 11.453 10.732 ( 1.502 5.687 -10.173) 11.751 10.956 ( -8.354 -4.387 -9.186) 13.169 11.604 ( 3.294 1.422 -2.678) 4.477 11.732 ( 8.699 3.468 -2.464) 9.683 11.882 ( -1.938 -4.250 2.724) 5.407 12.101 ( -0.347 7.078 5.704) 9.097 12.385 ( 4.248 1.735 4.084) 6.143 12.600 ( 4.623 0.479 -2.143) 5.118 13.322 ( -6.246 -4.037 13.912) 15.775 13.517 ( 0.227 0.147 9.288) 9.292 14.410 ( -12.148 -2.425 -3.574) 12.893 14.525 ( -3.088 -6.837 -4.436) 8.715 14.924 ( 2.171 2.530 -12.439) 12.878 15.235 ( 3.512 1.566 -12.719) 13.287 17.014 ( 0.095 0.151 10.245) 10.247 17.309 ( 8.955 6.118 14.680) 18.252 17.695 ( -1.667 -3.588 -7.015) 8.054 17.863 ( 0.679 1.975 -4.571) 5.026 18.128 ( -6.828 -4.752 5.045) 9.729 18.379 ( 0.289 1.500 4.940) 5.171 19.249 ( -1.187 -1.945 -21.285) 21.407 19.424 ( 2.501 2.179 -20.152) 20.423 19.935 ( 2.433 1.474 11.597) 11.941 20.594 ( -0.883 -0.511 -24.793) 24.814 22.134 ( 0.239 0.074 16.325) 16.327 22.258 ( -6.732 -3.800 14.027) 16.016 23.879 ( -1.550 -0.919 37.174) 37.218 24.121 ( 0.335 0.343 12.656) 12.665 24.490 ( 4.022 0.713 5.046) 6.492 24.558 ( -1.276 1.288 19.441) 19.525 24.629 ( 1.806 0.487 17.886) 17.984 26.067 ( 2.264 1.313 19.467) 19.642 27.181 ( -1.086 -0.652 -2.860) 3.127 27.250 ( -1.987 -1.128 -2.679) 3.521 35.851 ( 1.365 0.768 -6.008) 6.209 36.366 ( 15.179 8.801 -16.741) 24.251 37.286 ( -8.212 -4.795 -26.701) 28.344 37.517 ( -0.441 -0.219 -27.219) 27.223 109.147 ( -0.014 -0.008 2.517) 2.517 109.565 ( 0.053 0.034 -1.779) 1.780 109.580 ( 0.356 0.195 -2.316) 2.352 109.592 ( -0.051 -0.022 -3.257) 3.258 109.688 ( -0.074 -0.044 -2.878) 2.879 109.696 ( 0.123 0.072 -3.077) 3.080 ======================= Grid point 175 (36/72) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.882 ( 0.000 0.000 35.341) 35.341 4.432 ( -0.000 0.000 17.720) 17.720 4.570 ( 0.000 -0.000 25.773) 25.773 4.936 ( 0.000 0.000 23.163) 23.163 5.357 ( -0.000 0.000 7.916) 7.916 5.472 ( 0.000 -0.000 20.942) 20.942 5.770 ( 0.000 0.000 17.995) 17.995 5.986 ( -0.000 0.000 9.875) 9.875 6.483 ( 0.000 -0.000 12.237) 12.237 6.599 ( 0.000 0.000 10.509) 10.509 6.786 ( -0.000 0.000 13.381) 13.381 7.091 ( -0.000 -0.000 15.346) 15.346 7.179 ( 0.000 0.000 2.278) 2.278 7.316 ( -0.000 0.000 4.841) 4.841 7.751 ( -0.000 -0.000 16.866) 16.866 7.836 ( 0.000 0.000 10.275) 10.275 8.123 ( -0.000 0.000 -2.947) 2.947 8.250 ( 0.000 -0.000 -0.241) 0.241 8.284 ( -0.000 0.000 29.955) 29.955 8.434 ( 0.000 -0.000 25.021) 25.021 8.576 ( 0.000 0.000 14.213) 14.213 8.875 ( 0.000 0.000 -2.135) 2.135 9.057 ( -0.000 0.000 -17.829) 17.829 9.121 ( 0.000 -0.000 -1.184) 1.184 9.189 ( 0.000 0.000 2.572) 2.572 9.495 ( 0.000 0.000 12.096) 12.096 9.561 ( -0.000 0.000 23.347) 23.347 9.726 ( 0.000 0.000 1.510) 1.510 9.741 ( 0.000 -0.000 0.790) 0.790 9.868 ( 0.000 0.000 8.005) 8.005 10.284 ( 0.000 0.000 -0.306) 0.306 10.348 ( 0.000 -0.000 -10.499) 10.499 10.431 ( 0.000 0.000 -1.583) 1.583 10.494 ( 0.000 0.000 3.047) 3.047 10.773 ( 0.000 0.000 -12.351) 12.351 10.851 ( 0.000 -0.000 -8.680) 8.680 11.667 ( 0.000 0.000 0.103) 0.103 11.806 ( 0.000 0.000 0.873) 0.873 11.874 ( 0.000 0.000 -2.398) 2.398 12.139 ( 0.000 0.000 6.021) 6.021 12.460 ( 0.000 0.000 5.880) 5.880 12.612 ( -0.000 0.000 -2.677) 2.677 13.226 ( 0.000 0.000 13.184) 13.184 13.518 ( -0.000 0.000 8.567) 8.567 14.287 ( 0.000 -0.000 -2.533) 2.533 14.455 ( 0.000 0.000 -2.555) 2.555 14.960 ( 0.000 0.000 -12.940) 12.940 15.277 ( 0.000 0.000 -12.908) 12.908 17.014 ( 0.000 0.000 9.300) 9.300 17.466 ( 0.000 -0.000 16.800) 16.800 17.646 ( 0.000 0.000 -6.574) 6.574 17.889 ( 0.000 0.000 2.001) 2.001 18.004 ( 0.000 0.000 -1.280) 1.280 18.390 ( 0.000 0.000 5.139) 5.139 19.225 ( 0.000 0.000 -21.386) 21.386 19.464 ( 0.000 0.000 -20.284) 20.284 19.968 ( 0.000 0.000 10.157) 10.157 20.582 ( 0.000 0.000 -24.795) 24.795 22.145 ( 0.000 0.000 16.582) 16.582 22.165 ( 0.000 0.000 15.994) 15.994 23.860 ( 0.000 0.000 38.170) 38.170 24.126 ( 0.000 0.000 12.450) 12.450 24.532 ( 0.000 -0.000 3.061) 3.061 24.550 ( -0.000 0.000 20.258) 20.258 24.650 ( 0.000 0.000 17.613) 17.613 26.098 ( 0.000 0.000 20.001) 20.001 27.167 ( 0.000 0.000 -3.355) 3.355 27.225 ( 0.000 0.000 -2.688) 2.688 35.870 ( 0.000 0.000 -6.097) 6.097 36.598 ( 0.000 0.000 -17.914) 17.914 37.145 ( 0.000 0.000 -28.207) 28.207 37.511 ( 0.000 0.000 -27.539) 27.539 109.147 ( 0.000 0.000 2.516) 2.516 109.566 ( 0.000 0.000 -1.802) 1.802 109.584 ( 0.000 0.000 -2.526) 2.526 109.592 ( 0.000 0.000 -3.178) 3.178 109.687 ( 0.000 0.000 -2.853) 2.853 109.698 ( 0.000 0.000 -3.121) 3.121 ======================= Grid point 180 (37/72) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.455 ( 13.357 25.094 35.093) 45.162 3.854 ( 18.396 29.835 28.924) 45.444 4.754 ( -0.234 -3.261 19.094) 19.371 4.949 ( -0.851 1.292 16.400) 16.473 5.341 ( 1.071 -3.300 17.333) 17.677 5.418 ( -2.356 0.065 19.402) 19.545 5.695 ( -0.525 -0.454 24.380) 24.390 6.128 ( -5.135 -5.863 13.993) 16.017 6.326 ( 3.431 7.031 11.153) 13.623 6.534 ( 2.411 1.993 15.838) 16.144 6.667 ( -2.051 12.786 10.375) 16.593 6.787 ( 12.903 -2.378 15.492) 20.302 7.100 ( 0.915 10.310 9.745) 14.216 7.549 ( 0.616 -3.655 -5.783) 6.869 7.705 ( -0.565 1.823 6.541) 6.814 8.076 ( -2.844 -5.168 0.574) 5.927 8.188 ( -1.233 -1.574 7.578) 7.837 8.411 ( -10.757 -13.356 10.467) 20.091 8.521 ( -2.413 -3.345 24.609) 24.952 8.595 ( -0.400 -15.966 12.950) 20.561 8.776 ( -12.966 -2.555 8.478) 15.701 8.881 ( 4.321 -7.498 5.431) 10.217 9.074 ( -4.633 -0.496 -2.965) 5.523 9.255 ( 0.976 -6.425 -10.213) 12.106 9.289 ( -1.122 -3.908 -7.548) 8.573 9.434 ( -6.839 3.902 -1.019) 7.940 9.511 ( 0.853 -3.501 11.894) 12.428 9.640 ( 4.042 1.729 12.388) 13.145 9.770 ( -0.154 -6.650 12.998) 14.601 9.990 ( -9.208 3.325 8.602) 13.032 10.202 ( 5.830 -1.407 -3.420) 6.904 10.303 ( 3.054 -1.566 -0.681) 3.499 10.366 ( 0.559 4.182 6.593) 7.828 10.567 ( -4.248 6.210 0.972) 7.586 10.696 ( 6.435 0.427 -13.548) 15.005 10.985 ( -6.958 -12.400 -9.331) 17.007 11.634 ( 3.461 6.096 -2.729) 7.522 11.650 ( 2.315 6.539 -3.752) 7.886 11.907 ( -3.512 -1.608 3.175) 5.000 12.114 ( 8.392 3.351 5.754) 10.713 12.337 ( 0.019 2.708 3.518) 4.439 12.564 ( 1.473 5.059 -1.682) 5.531 13.348 ( -4.328 -7.032 13.868) 16.140 13.545 ( 1.781 3.210 9.256) 9.957 14.411 ( -7.260 -15.973 -3.271) 17.848 14.667 ( -4.724 -1.938 -7.032) 8.690 14.856 ( 2.416 0.162 -11.200) 11.459 15.219 ( 2.331 4.762 -12.779) 13.835 17.037 ( 1.361 2.261 10.744) 11.064 17.217 ( 4.233 6.388 13.812) 15.795 17.735 ( -2.012 0.118 -7.583) 7.847 17.847 ( 1.653 0.478 -5.398) 5.666 18.188 ( -4.002 -5.398 6.506) 9.353 18.340 ( -0.297 -2.920 4.173) 5.102 19.286 ( -0.902 0.925 -21.257) 21.296 19.393 ( 2.038 1.730 -20.001) 20.179 19.917 ( 1.628 2.727 12.325) 12.728 20.600 ( -0.565 -0.977 -24.786) 24.811 22.132 ( 0.018 0.094 16.226) 16.227 22.306 ( -4.582 -8.029 12.747) 15.747 23.888 ( -1.355 -2.309 36.338) 36.437 24.133 ( 1.136 1.707 12.683) 12.848 24.433 ( 0.263 1.592 7.944) 8.106 24.583 ( 2.123 1.255 17.609) 17.781 24.615 ( 0.299 2.046 18.122) 18.240 26.050 ( 1.421 2.454 19.229) 19.437 27.190 ( -0.656 -1.106 -2.598) 2.898 27.264 ( -1.420 -2.483 -2.734) 3.957 35.849 ( 1.218 2.144 -6.057) 6.539 36.258 ( 9.261 15.990 -15.460) 24.093 37.323 ( -5.508 -9.474 -25.526) 27.780 37.535 ( 0.439 0.713 -27.866) 27.879 109.147 ( -0.010 -0.017 2.517) 2.517 109.566 ( 0.087 0.144 -1.797) 1.805 109.576 ( 0.199 0.358 -2.187) 2.225 109.592 ( -0.052 -0.098 -3.276) 3.278 109.689 ( -0.012 -0.019 -2.911) 2.912 109.695 ( 0.055 0.094 -3.040) 3.042 ======================= Grid point 181 (38/72) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.968 ( 7.467 27.180 32.290) 42.862 4.400 ( 11.396 6.310 26.270) 29.322 4.677 ( -7.803 10.924 16.504) 21.274 4.975 ( -0.211 -2.275 20.537) 20.664 5.263 ( -1.919 -10.851 18.017) 21.119 5.348 ( 7.288 -12.792 18.057) 23.298 5.635 ( -0.653 -3.942 17.458) 17.910 6.068 ( -1.375 -0.327 11.614) 11.700 6.316 ( 1.386 -6.635 13.056) 14.710 6.621 ( 0.993 14.887 10.297) 18.129 6.961 ( 5.153 4.939 11.536) 13.566 7.022 ( 10.300 11.274 14.718) 21.209 7.216 ( 3.631 8.172 5.104) 10.297 7.413 ( -13.850 -5.988 0.857) 15.113 7.756 ( 2.370 6.342 12.310) 14.049 7.934 ( -5.158 -5.429 2.279) 7.828 8.028 ( -4.898 -6.907 6.453) 10.646 8.213 ( 0.863 -5.367 8.584) 10.161 8.391 ( -2.241 -10.642 24.868) 27.142 8.430 ( -10.686 -1.801 16.589) 19.815 8.553 ( -0.040 -3.724 20.641) 20.974 8.923 ( 2.168 0.578 7.747) 8.065 8.977 ( -3.852 -0.652 -7.348) 8.322 9.174 ( -1.197 -2.939 -7.280) 7.941 9.235 ( -1.068 1.184 -8.292) 8.444 9.409 ( 2.738 -3.426 9.882) 10.812 9.534 ( 0.488 0.304 13.298) 13.310 9.638 ( -0.456 -5.591 13.418) 14.543 9.821 ( 3.218 2.176 6.524) 7.593 9.906 ( -2.682 6.084 3.014) 7.300 10.269 ( 1.329 -8.978 -9.745) 13.317 10.301 ( 0.374 4.019 -2.256) 4.624 10.455 ( 2.958 6.962 -2.650) 8.015 10.540 ( -3.995 2.247 5.856) 7.437 10.736 ( 2.126 -6.573 -12.051) 13.891 10.750 ( -1.516 -11.440 -10.704) 15.740 11.753 ( -0.803 7.616 -0.935) 7.715 11.801 ( 5.287 6.062 -1.086) 8.117 11.830 ( -1.868 -0.457 1.331) 2.339 12.272 ( -5.104 6.169 4.862) 9.367 12.387 ( 9.837 -1.561 2.796) 10.345 12.547 ( -2.316 -5.121 1.203) 5.747 13.213 ( -1.762 -3.904 13.202) 13.880 13.618 ( -1.801 8.816 7.162) 11.500 14.159 ( -0.627 -14.486 -0.687) 14.516 14.598 ( -5.304 7.239 -5.573) 10.563 14.889 ( 3.397 -4.920 -11.454) 12.921 15.290 ( 0.679 2.732 -13.149) 13.447 17.073 ( -2.042 5.213 9.135) 10.714 17.346 ( 6.263 -3.866 12.486) 14.494 17.725 ( -1.813 7.372 -3.652) 8.425 17.906 ( 2.519 2.108 -0.909) 3.408 18.024 ( -6.649 -4.347 3.922) 8.859 18.288 ( 2.791 -9.859 4.262) 11.098 19.291 ( -2.176 5.330 -21.198) 21.966 19.445 ( 1.908 -0.504 -20.470) 20.565 19.966 ( 0.872 1.192 10.266) 10.371 20.582 ( -0.321 -0.494 -24.752) 24.759 22.136 ( 0.396 0.192 16.528) 16.534 22.178 ( -2.351 -3.108 15.885) 16.357 23.856 ( -0.277 -0.920 37.884) 37.896 24.173 ( -1.032 4.362 12.151) 12.951 24.421 ( 2.191 -5.227 10.470) 11.905 24.625 ( -0.990 2.512 13.717) 13.980 24.643 ( 0.997 0.900 17.402) 17.454 26.092 ( 0.854 0.812 20.038) 20.073 27.174 ( -0.453 0.127 -3.196) 3.230 27.220 ( -0.555 -1.581 -2.791) 3.255 35.888 ( 0.032 2.194 -6.323) 6.693 36.583 ( 7.431 11.022 -18.816) 23.038 37.100 ( -4.108 -11.631 -24.893) 27.781 37.550 ( -0.861 2.478 -29.616) 29.732 109.147 ( -0.004 -0.007 2.516) 2.516 109.569 ( -0.059 0.292 -1.887) 1.911 109.581 ( 0.170 -0.078 -2.354) 2.361 109.591 ( 0.013 -0.080 -3.227) 3.228 109.689 ( -0.083 0.149 -2.917) 2.922 109.696 ( 0.090 -0.068 -3.089) 3.091 ======================= Grid point 182 (39/72) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.997 ( -27.266 7.223 31.245) 42.093 4.378 ( -11.666 -7.021 27.612) 30.786 4.650 ( -5.524 12.032 18.572) 22.808 4.977 ( 2.914 -0.119 19.089) 19.310 5.210 ( 7.916 -6.598 14.091) 17.457 5.405 ( 7.238 -8.337 21.511) 24.179 5.671 ( 7.147 -4.596 17.905) 19.819 6.015 ( -0.775 2.805 11.024) 11.402 6.390 ( 9.589 -7.557 9.512) 15.477 6.729 ( -4.927 13.179 10.529) 17.573 6.809 ( -23.180 -9.130 18.183) 30.842 6.936 ( -11.788 3.611 11.473) 16.842 7.283 ( -4.030 -0.390 5.767) 7.046 7.422 ( 6.454 6.462 -1.281) 9.223 7.772 ( -6.374 0.402 11.529) 13.180 7.932 ( 7.889 1.115 4.202) 9.008 8.066 ( 10.792 2.655 4.466) 11.977 8.218 ( 6.305 -4.871 10.120) 12.880 8.309 ( 3.519 2.406 25.008) 25.368 8.408 ( 6.377 1.480 17.060) 18.273 8.631 ( 8.262 0.522 17.298) 19.177 8.871 ( -3.612 -0.492 0.534) 3.684 9.011 ( 2.865 3.020 2.751) 4.990 9.159 ( 2.860 -3.649 -3.083) 5.568 9.239 ( -0.151 1.999 -5.859) 6.193 9.456 ( 2.145 -0.145 4.135) 4.661 9.535 ( -0.322 -5.408 12.049) 13.211 9.602 ( 4.936 0.377 17.391) 18.082 9.783 ( -7.330 0.697 2.502) 7.776 10.000 ( 3.222 2.563 -0.093) 4.118 10.176 ( -0.338 -3.397 -3.581) 4.947 10.308 ( -3.218 1.478 -2.508) 4.339 10.476 ( -4.580 -0.284 6.210) 7.721 10.602 ( 3.768 6.289 -10.777) 13.034 10.681 ( 0.082 -6.992 -5.997) 9.212 10.749 ( 11.366 -4.779 -10.934) 16.480 11.717 ( -5.758 2.843 -0.856) 6.479 11.856 ( -5.204 -0.867 -2.790) 5.968 11.869 ( 1.294 0.574 1.093) 1.789 12.155 ( -7.429 5.733 5.690) 10.974 12.407 ( -1.895 -4.102 5.571) 7.173 12.594 ( 5.946 -2.448 -0.845) 6.485 13.216 ( 4.552 -0.550 13.259) 14.029 13.621 ( -6.781 6.102 6.899) 11.438 14.143 ( 11.647 -6.131 -0.081) 13.162 14.617 ( -2.062 7.950 -6.081) 10.219 14.878 ( 1.743 -5.569 -11.177) 12.609 15.293 ( -2.431 0.667 -13.276) 13.513 17.073 ( -3.575 4.480 9.539) 11.128 17.332 ( -0.609 -6.675 11.185) 13.040 17.790 ( -5.398 6.573 -1.876) 8.710 17.840 ( -0.592 -2.591 -1.870) 3.250 18.052 ( 5.914 3.311 4.244) 7.997 18.270 ( 6.268 -7.536 4.016) 10.593 19.305 ( -2.618 4.573 -21.346) 21.986 19.435 ( -1.043 -2.107 -20.369) 20.505 19.965 ( -1.521 -0.137 10.354) 10.466 20.582 ( 0.590 0.030 -24.751) 24.758 22.139 ( -0.474 -0.369 16.466) 16.477 22.175 ( 3.960 0.611 15.960) 16.455 23.856 ( 0.951 -0.227 37.902) 37.915 24.170 ( -3.348 3.061 12.248) 13.061 24.428 ( 4.001 -4.790 10.005) 11.792 24.611 ( -2.648 2.057 14.894) 15.267 24.652 ( -0.798 -0.062 16.570) 16.590 26.092 ( -1.134 -0.332 20.036) 20.071 27.174 ( 0.131 0.449 -3.205) 3.239 27.220 ( 1.636 -0.306 -2.783) 3.243 35.888 ( -1.901 1.065 -6.328) 6.693 36.583 ( -13.277 -0.908 -18.791) 23.027 37.100 ( 12.151 -2.280 -24.925) 27.823 37.550 ( -1.737 1.995 -29.603) 29.721 109.147 ( 0.009 0.000 2.516) 2.516 109.569 ( -0.226 0.196 -1.889) 1.912 109.582 ( -0.010 -0.190 -2.344) 2.352 109.591 ( 0.057 -0.047 -3.235) 3.236 109.689 ( -0.087 0.147 -2.918) 2.923 109.696 ( 0.014 -0.112 -3.088) 3.090 ======================= Grid point 187 (40/72) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.447 ( -0.357 -0.714 27.458) 27.470 4.447 ( 0.357 0.714 27.458) 27.470 4.959 ( -1.269 -2.539 17.654) 17.881 4.959 ( 1.269 2.539 17.654) 17.881 4.967 ( 0.000 -0.000 18.731) 18.731 5.036 ( 0.000 -0.000 21.000) 21.000 5.586 ( -0.000 -0.000 16.435) 16.435 6.152 ( -3.635 -7.271 12.745) 15.117 6.152 ( 3.635 7.271 12.745) 15.117 6.955 ( -3.062 -6.125 7.176) 9.919 6.955 ( 3.062 6.125 7.176) 9.919 7.036 ( -0.000 0.000 17.732) 17.732 7.268 ( -0.000 0.000 4.682) 4.682 7.630 ( -8.064 -16.129 -2.184) 18.164 7.630 ( 8.064 16.129 -2.184) 18.164 7.999 ( -2.227 -4.454 11.405) 12.444 7.999 ( 2.227 4.454 11.405) 12.444 8.007 ( -0.000 -0.000 9.125) 9.125 8.378 ( -1.491 -2.982 15.887) 16.233 8.378 ( 1.491 2.982 15.887) 16.233 8.402 ( -0.000 0.000 39.915) 39.915 9.005 ( 0.000 0.000 -1.330) 1.330 9.009 ( -2.509 -5.018 3.525) 6.625 9.009 ( 2.509 5.018 3.525) 6.625 9.272 ( -0.000 -0.000 -11.679) 11.679 9.443 ( -2.027 -4.054 7.140) 8.457 9.443 ( 2.027 4.054 7.140) 8.457 9.593 ( -0.000 -0.000 22.811) 22.811 9.916 ( -2.282 -4.565 0.317) 5.113 9.916 ( 2.282 4.565 0.317) 5.113 10.161 ( -0.000 -0.000 -3.256) 3.256 10.466 ( -4.806 -9.612 -7.647) 13.190 10.466 ( 4.806 9.612 -7.647) 13.190 10.589 ( 0.000 0.000 11.453) 11.453 10.596 ( -2.287 -4.574 -13.072) 14.037 10.596 ( 2.287 4.574 -13.072) 14.037 11.808 ( -0.877 -1.753 0.676) 2.073 11.808 ( 0.877 1.753 0.676) 2.073 11.970 ( -0.000 -0.000 -4.814) 4.814 12.351 ( -2.399 -4.798 4.391) 6.932 12.351 ( 2.399 4.798 4.391) 6.932 12.444 ( -0.000 -0.000 5.083) 5.083 13.176 ( -0.000 -0.000 11.795) 11.795 13.862 ( -5.821 -11.642 3.165) 13.395 13.862 ( 5.821 11.642 3.165) 13.395 14.756 ( -3.088 -6.176 -8.658) 11.075 14.756 ( 3.088 6.176 -8.658) 11.075 15.321 ( -0.000 -0.000 -13.406) 13.406 17.215 ( -3.198 -6.395 9.085) 11.562 17.215 ( 3.198 6.395 9.085) 11.562 17.842 ( -0.000 -0.000 -0.464) 0.464 17.955 ( 0.000 -0.000 3.942) 3.942 18.044 ( -4.160 -8.320 2.335) 9.591 18.044 ( 4.160 8.320 2.335) 9.591 19.400 ( -1.615 -3.229 -21.014) 21.321 19.400 ( 1.615 3.229 -21.014) 21.321 19.979 ( 0.000 -0.000 9.755) 9.755 20.577 ( -0.000 -0.000 -24.690) 24.690 22.141 ( -0.126 -0.251 16.589) 16.591 22.141 ( 0.126 0.251 16.589) 16.591 23.846 ( -0.000 -0.000 38.123) 38.123 24.292 ( -2.870 -5.740 11.204) 12.912 24.292 ( 2.870 5.740 11.204) 12.912 24.653 ( -0.253 -0.505 15.488) 15.498 24.653 ( 0.253 0.505 15.488) 15.498 26.100 ( -0.000 -0.000 20.339) 20.339 27.189 ( -0.541 -1.082 -3.105) 3.332 27.189 ( 0.541 1.082 -3.105) 3.332 35.916 ( -0.000 -0.000 -6.586) 6.586 36.834 ( -5.583 -11.166 -21.452) 24.820 36.834 ( 5.583 11.166 -21.452) 24.820 37.583 ( -0.000 -0.000 -31.409) 31.409 109.147 ( -0.000 -0.000 2.516) 2.516 109.576 ( -0.162 -0.324 -2.129) 2.160 109.576 ( 0.162 0.324 -2.129) 2.160 109.590 ( -0.000 -0.000 -3.234) 3.234 109.693 ( -0.087 -0.174 -3.027) 3.033 109.693 ( 0.087 0.174 -3.027) 3.033 ======================= Grid point 215 (41/72) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.663 ( 0.000 0.000 38.282) 38.282 3.663 ( 0.000 0.000 38.282) 38.282 5.180 ( 0.000 0.000 14.576) 14.576 5.180 ( -0.000 0.000 14.576) 14.576 5.514 ( 0.000 0.000 9.316) 9.316 5.653 ( 0.000 0.000 9.116) 9.116 6.187 ( 0.000 0.000 5.324) 5.324 6.406 ( 0.000 0.000 16.967) 16.967 6.579 ( 0.000 -0.000 9.297) 9.297 6.579 ( 0.000 -0.000 9.297) 9.297 6.902 ( -0.000 -0.000 8.526) 8.526 6.902 ( 0.000 0.000 8.526) 8.526 7.292 ( -0.000 0.000 -19.444) 19.444 7.292 ( -0.000 0.000 -19.444) 19.444 7.508 ( 0.000 -0.000 34.143) 34.143 8.198 ( 0.000 0.000 -3.600) 3.600 8.198 ( 0.000 0.000 -3.600) 3.600 8.431 ( -0.000 0.000 -17.959) 17.959 8.709 ( 0.000 0.000 -17.992) 17.992 8.709 ( -0.000 0.000 -17.992) 17.992 8.937 ( 0.000 0.000 -9.763) 9.763 9.174 ( -0.000 0.000 6.075) 6.075 9.174 ( 0.000 0.000 6.075) 6.075 9.449 ( 0.000 0.000 9.003) 9.003 9.491 ( -0.000 0.000 15.933) 15.933 9.491 ( 0.000 0.000 15.933) 15.933 10.055 ( 0.000 -0.000 4.807) 4.807 10.055 ( 0.000 0.000 4.807) 4.807 10.099 ( 0.000 0.000 20.148) 20.148 10.140 ( 0.000 0.000 18.642) 18.642 10.417 ( -0.000 0.000 2.657) 2.657 10.444 ( 0.000 0.000 18.866) 18.866 10.444 ( -0.000 0.000 18.866) 18.866 10.603 ( 0.000 0.000 16.963) 16.963 10.603 ( 0.000 -0.000 16.963) 16.963 11.176 ( 0.000 0.000 -5.914) 5.914 11.358 ( 0.000 0.000 -10.267) 10.267 11.358 ( -0.000 0.000 -10.267) 10.267 12.077 ( -0.000 0.000 1.738) 1.738 12.077 ( 0.000 0.000 1.738) 1.738 12.186 ( 0.000 0.000 -4.075) 4.075 12.358 ( -0.000 0.000 -2.580) 2.580 13.722 ( -0.000 0.000 11.505) 11.505 13.722 ( -0.000 0.000 11.505) 11.505 14.580 ( 0.000 0.000 -9.129) 9.129 14.580 ( 0.000 0.000 -9.129) 9.129 14.768 ( 0.000 0.000 -11.027) 11.027 14.832 ( 0.000 0.000 -10.229) 10.229 17.200 ( 0.000 0.000 7.553) 7.553 17.200 ( 0.000 0.000 7.553) 7.553 17.643 ( 0.000 -0.000 -7.641) 7.641 17.643 ( 0.000 -0.000 -7.641) 7.641 18.396 ( 0.000 0.000 2.918) 2.918 18.396 ( 0.000 -0.000 2.918) 2.918 18.992 ( 0.000 -0.000 -13.993) 13.993 18.992 ( -0.000 0.000 -13.993) 13.993 20.005 ( 0.000 0.000 2.726) 2.726 20.200 ( 0.000 0.000 -17.952) 17.952 22.434 ( 0.000 0.000 14.098) 14.098 22.681 ( 0.000 -0.000 5.073) 5.073 24.402 ( 0.000 -0.000 16.219) 16.219 24.402 ( 0.000 0.000 16.219) 16.219 24.783 ( -0.000 0.000 33.475) 33.475 24.908 ( 0.000 0.000 13.887) 13.887 24.908 ( -0.000 0.000 13.887) 13.887 26.258 ( 0.000 0.000 10.674) 10.674 27.216 ( 0.000 0.000 0.150) 0.150 27.279 ( 0.000 0.000 -2.952) 2.952 35.707 ( 0.000 -0.000 -3.115) 3.115 35.707 ( 0.000 0.000 -3.115) 3.115 37.023 ( 0.000 0.000 -24.831) 24.831 37.023 ( -0.000 -0.000 -24.831) 24.831 109.199 ( 0.000 -0.000 2.598) 2.598 109.529 ( 0.000 -0.000 -3.324) 3.324 109.532 ( 0.000 0.000 -1.348) 1.348 109.532 ( 0.000 -0.000 -1.348) 1.348 109.633 ( 0.000 0.000 -2.834) 2.834 109.633 ( 0.000 0.000 -2.834) 2.834 ======================= Grid point 216 (42/72) ======================= q-point: ( 0.17 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.825 ( 12.499 7.135 36.237) 38.990 3.978 ( 23.090 13.414 33.801) 43.077 5.144 ( -3.359 -2.152 15.791) 16.287 5.232 ( 3.545 2.290 13.964) 14.588 5.536 ( 1.810 1.254 8.091) 8.385 5.689 ( 2.962 1.547 10.375) 10.900 6.218 ( -9.735 -4.127 15.149) 18.474 6.266 ( 5.245 0.752 4.094) 6.696 6.554 ( -1.127 0.923 10.536) 10.636 6.685 ( 4.197 1.432 12.360) 13.132 6.896 ( -2.395 -4.542 7.318) 8.940 6.992 ( 0.878 7.083 7.175) 10.120 7.097 ( 0.800 -3.289 -3.520) 4.883 7.314 ( 1.493 1.387 -16.545) 16.670 7.796 ( 13.433 7.643 21.452) 26.440 8.140 ( -4.805 -2.069 -5.985) 7.949 8.215 ( 0.348 -0.250 -3.859) 3.883 8.423 ( -0.099 -0.974 -20.548) 20.572 8.565 ( -6.405 -3.672 -16.351) 17.940 8.646 ( -4.285 -1.575 -15.717) 16.367 9.036 ( 0.919 -0.136 -10.755) 10.795 9.119 ( -8.803 -2.801 5.048) 10.527 9.163 ( -0.155 -2.772 7.195) 7.712 9.343 ( -2.153 -0.754 19.843) 19.974 9.365 ( -8.396 -1.393 13.934) 16.327 9.488 ( 1.796 -2.392 14.611) 14.914 9.920 ( -11.036 -7.738 16.167) 21.049 10.064 ( -3.873 0.580 14.537) 15.055 10.084 ( 1.760 -0.062 6.969) 7.188 10.155 ( 1.778 0.934 7.182) 7.457 10.285 ( -3.539 -3.799 8.914) 10.315 10.345 ( -7.487 -0.995 14.793) 16.609 10.543 ( 4.481 -0.700 9.934) 10.920 10.646 ( 1.082 3.805 16.750) 17.211 10.710 ( 6.013 2.009 15.886) 17.104 11.044 ( -9.922 -5.501 -6.621) 13.135 11.398 ( 3.537 1.528 -8.504) 9.336 11.431 ( 6.233 3.857 -8.101) 10.926 11.989 ( -3.945 -3.089 -1.587) 5.256 12.110 ( 1.554 2.513 1.526) 3.325 12.300 ( 5.995 2.688 -1.176) 6.674 12.417 ( 4.501 2.647 -3.605) 6.345 13.691 ( -2.670 -1.707 11.529) 11.957 13.724 ( 0.021 0.163 11.347) 11.348 14.525 ( -3.953 -1.366 -6.510) 7.738 14.584 ( -5.147 -4.792 -8.105) 10.731 14.648 ( -2.496 -0.467 -9.665) 9.993 14.889 ( 3.612 2.025 -11.910) 12.609 17.190 ( -0.735 -0.500 6.867) 6.924 17.301 ( 7.515 4.540 7.669) 11.657 17.612 ( -1.962 -1.494 -7.222) 7.631 17.682 ( 2.798 1.841 -6.695) 7.486 18.358 ( -3.093 -2.140 3.454) 5.107 18.421 ( 1.380 1.241 2.740) 3.309 18.953 ( -2.613 -1.833 -14.421) 14.770 19.017 ( 1.823 1.298 -14.356) 14.530 20.022 ( 1.245 0.720 2.271) 2.688 20.193 ( -0.582 -0.336 -17.712) 17.725 22.434 ( 0.068 0.037 14.087) 14.087 22.622 ( -4.188 -2.415 7.683) 9.077 24.404 ( 0.145 0.099 16.096) 16.097 24.449 ( 3.372 1.927 16.900) 17.341 24.769 ( -1.168 -0.680 31.613) 31.642 24.904 ( -0.302 -0.047 14.045) 14.049 24.917 ( 0.793 0.340 13.701) 13.729 26.297 ( 2.860 1.652 10.893) 11.383 27.193 ( -1.674 -0.968 -0.097) 1.936 27.254 ( -1.797 -1.037 -2.510) 3.257 35.722 ( 1.112 0.638 -3.315) 3.555 35.822 ( 8.730 5.044 -5.966) 11.715 36.960 ( -4.970 -2.873 -24.242) 24.913 37.014 ( -0.684 -0.392 -24.909) 24.922 109.198 ( -0.014 -0.008 2.600) 2.600 109.528 ( -0.063 -0.035 -3.297) 3.298 109.532 ( 0.031 0.014 -1.363) 1.363 109.535 ( 0.215 0.127 -1.462) 1.483 109.633 ( -0.044 -0.025 -2.817) 2.818 109.634 ( 0.073 0.043 -2.860) 2.862 ======================= Grid point 217 (43/72) ======================= q-point: ( 0.33 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.218 ( 17.900 10.085 31.879) 37.926 4.629 ( 26.046 15.088 26.283) 39.961 4.991 ( -8.519 -5.898 17.566) 20.395 5.314 ( 1.078 2.349 12.567) 12.830 5.565 ( -3.443 1.884 6.736) 7.796 5.786 ( 5.680 0.479 15.225) 16.257 6.059 ( -0.831 -2.993 16.130) 16.426 6.289 ( -1.963 -3.665 5.833) 7.163 6.591 ( -3.054 7.650 6.450) 10.462 6.727 ( 6.706 -10.412 7.973) 14.729 6.838 ( 3.258 6.582 4.176) 8.448 7.057 ( -1.522 8.166 3.594) 9.051 7.227 ( 7.760 -3.451 1.268) 8.587 7.366 ( 0.410 3.217 -9.189) 9.744 7.989 ( -4.697 -3.178 -5.138) 7.653 8.042 ( 1.886 5.106 13.316) 14.385 8.175 ( -1.912 -2.518 -7.485) 8.125 8.322 ( -2.338 -8.378 -2.770) 9.128 8.535 ( 2.450 -2.513 -15.107) 15.510 8.613 ( -2.317 8.503 -13.153) 15.833 8.836 ( -9.792 -4.530 2.724) 11.127 8.959 ( -5.248 -2.782 5.167) 7.872 9.007 ( -8.919 -3.082 10.213) 13.905 9.302 ( -7.542 -5.960 22.679) 24.632 9.340 ( 4.328 -2.900 15.141) 16.012 9.510 ( 5.363 1.230 6.485) 8.505 9.736 ( -0.489 1.208 6.142) 6.279 9.982 ( -2.429 -5.638 5.130) 8.001 10.068 ( -7.188 -2.217 3.110) 8.140 10.095 ( -4.470 3.930 17.477) 18.462 10.217 ( -4.934 0.984 5.773) 7.658 10.268 ( 2.500 -2.226 9.109) 9.705 10.564 ( 1.152 -3.732 8.351) 9.220 10.675 ( -3.649 0.501 7.713) 8.547 10.791 ( 0.490 0.379 12.720) 12.735 10.832 ( -2.717 -1.503 2.744) 4.144 11.515 ( 5.590 3.729 -5.241) 8.522 11.640 ( 9.754 4.173 -6.096) 12.236 11.879 ( -3.782 -4.374 -3.130) 6.575 12.161 ( -1.088 5.304 -0.270) 5.421 12.422 ( 5.313 0.656 -0.758) 5.407 12.531 ( 3.499 1.315 -5.176) 6.385 13.575 ( -5.820 -3.964 11.716) 13.669 13.720 ( -0.611 0.146 10.962) 10.980 14.346 ( -8.114 -3.147 -2.662) 9.101 14.450 ( -1.681 -2.900 -3.004) 4.500 14.697 ( 1.997 1.790 -10.002) 10.355 14.972 ( 2.772 1.440 -13.615) 13.969 17.166 ( -0.955 -0.696 5.659) 5.781 17.513 ( 2.503 8.134 3.275) 9.119 17.578 ( 6.170 -4.630 -1.923) 7.950 17.768 ( 3.249 3.630 -4.500) 6.632 18.223 ( -7.292 -5.398 4.574) 10.161 18.455 ( 0.216 1.980 2.522) 3.214 18.885 ( -1.686 -2.306 -15.254) 15.519 19.076 ( 2.195 1.837 -15.110) 15.379 20.055 ( 1.185 0.701 1.293) 1.889 20.175 ( -0.689 -0.404 -17.258) 17.276 22.438 ( 0.310 0.143 14.032) 14.036 22.516 ( -3.708 -2.098 11.765) 12.512 24.409 ( 0.137 0.129 15.836) 15.837 24.545 ( 4.133 2.273 20.191) 20.735 24.722 ( -2.644 -1.535 27.058) 27.230 24.898 ( -0.345 0.134 14.360) 14.364 24.940 ( 1.011 0.315 13.204) 13.246 26.376 ( 3.010 1.743 11.578) 12.089 27.146 ( -1.843 -1.078 -0.862) 2.302 27.207 ( -1.683 -0.961 -1.781) 2.632 35.752 ( 1.150 0.652 -3.710) 3.939 36.087 ( 11.498 6.657 -11.420) 17.519 36.793 ( -8.031 -4.653 -22.840) 24.654 36.995 ( -0.719 -0.405 -25.073) 25.087 109.198 ( -0.013 -0.008 2.603) 2.603 109.526 ( -0.063 -0.033 -3.246) 3.247 109.533 ( 0.033 0.012 -1.394) 1.395 109.541 ( 0.206 0.123 -1.671) 1.688 109.632 ( -0.044 -0.026 -2.783) 2.784 109.636 ( 0.073 0.043 -2.913) 2.915 ======================= Grid point 218 (44/72) ======================= q-point: (-0.50 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.559 ( 0.000 0.000 32.301) 32.301 4.771 ( -0.000 -0.000 15.560) 15.560 5.077 ( 0.000 0.000 25.145) 25.145 5.266 ( 0.000 0.000 12.682) 12.682 5.489 ( 0.000 -0.000 6.135) 6.135 5.848 ( 0.000 -0.000 17.016) 17.016 6.105 ( 0.000 0.000 14.810) 14.810 6.198 ( -0.000 -0.000 9.597) 9.597 6.588 ( -0.000 0.000 0.718) 0.718 6.759 ( 0.000 -0.000 6.865) 6.865 7.001 ( -0.000 -0.000 6.320) 6.320 7.091 ( 0.000 -0.000 -7.210) 7.210 7.235 ( 0.000 0.000 3.525) 3.525 7.358 ( 0.000 0.000 -3.139) 3.139 7.929 ( 0.000 0.000 -15.827) 15.827 8.062 ( 0.000 0.000 10.272) 10.272 8.123 ( 0.000 -0.000 -17.139) 17.139 8.270 ( -0.000 0.000 26.537) 26.537 8.592 ( -0.000 0.000 -10.859) 10.859 8.602 ( 0.000 -0.000 -8.769) 8.769 8.707 ( 0.000 -0.000 3.530) 3.530 8.868 ( 0.000 0.000 18.312) 18.312 8.959 ( 0.000 0.000 2.331) 2.331 9.090 ( -0.000 0.000 18.141) 18.141 9.438 ( 0.000 0.000 14.576) 14.576 9.578 ( 0.000 0.000 -2.154) 2.154 9.802 ( -0.000 -0.000 6.239) 6.239 9.865 ( 0.000 0.000 7.708) 7.708 9.995 ( 0.000 -0.000 4.334) 4.334 10.025 ( -0.000 0.000 2.046) 2.046 10.185 ( 0.000 0.000 16.372) 16.372 10.284 ( 0.000 -0.000 4.559) 4.559 10.554 ( 0.000 0.000 10.446) 10.446 10.599 ( 0.000 0.000 -2.573) 2.573 10.806 ( 0.000 0.000 12.817) 12.817 10.824 ( 0.000 -0.000 11.568) 11.568 11.624 ( 0.000 -0.000 -3.238) 3.238 11.765 ( 0.000 0.000 -4.435) 4.435 11.801 ( 0.000 0.000 -5.267) 5.267 12.178 ( 0.000 0.000 -2.378) 2.378 12.501 ( 0.000 0.000 -1.675) 1.675 12.543 ( -0.000 0.000 -4.825) 4.825 13.479 ( 0.000 0.000 12.245) 12.245 13.713 ( -0.000 0.000 10.790) 10.790 14.258 ( 0.000 -0.000 -0.397) 0.397 14.418 ( 0.000 0.000 -1.246) 1.246 14.727 ( 0.000 0.000 -10.098) 10.098 15.007 ( 0.000 0.000 -14.177) 14.177 17.152 ( 0.000 0.000 5.145) 5.145 17.523 ( 0.000 -0.000 -5.609) 5.609 17.686 ( 0.000 0.000 5.203) 5.203 17.879 ( 0.000 0.000 -2.059) 2.059 18.048 ( -0.000 -0.000 5.953) 5.953 18.468 ( 0.000 0.000 2.528) 2.528 18.855 ( 0.000 0.000 -15.661) 15.661 19.111 ( 0.000 0.000 -15.502) 15.502 20.071 ( 0.000 0.000 0.773) 0.773 20.165 ( 0.000 0.000 -17.038) 17.038 22.452 ( 0.000 0.000 13.982) 13.982 22.458 ( 0.000 0.000 13.389) 13.389 24.411 ( 0.000 0.000 15.697) 15.697 24.636 ( 0.000 0.000 38.615) 38.615 24.648 ( -0.000 -0.000 8.431) 8.431 24.896 ( 0.000 0.000 14.537) 14.537 24.952 ( 0.000 0.000 12.863) 12.863 26.418 ( 0.000 0.000 12.094) 12.094 27.119 ( 0.000 0.000 -1.457) 1.457 27.184 ( 0.000 0.000 -1.463) 1.463 35.768 ( 0.000 0.000 -3.904) 3.904 36.280 ( 0.000 0.000 -14.034) 14.034 36.646 ( 0.000 0.000 -22.037) 22.037 36.985 ( 0.000 0.000 -25.160) 25.160 109.198 ( 0.000 0.000 2.604) 2.604 109.525 ( 0.000 0.000 -3.223) 3.223 109.534 ( 0.000 0.000 -1.410) 1.410 109.544 ( 0.000 0.000 -1.767) 1.767 109.631 ( 0.000 0.000 -2.766) 2.766 109.637 ( 0.000 0.000 -2.940) 2.940 ======================= Grid point 223 (45/72) ======================= q-point: ( 0.17 0.17 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.133 ( 11.389 20.223 32.542) 39.971 4.425 ( 14.710 25.077 28.325) 40.590 5.115 ( -2.945 -1.483 16.280) 16.610 5.245 ( 2.326 -0.591 14.049) 14.253 5.543 ( 0.674 -2.534 6.446) 6.959 5.763 ( 1.044 4.800 14.646) 15.448 6.085 ( -3.542 -4.363 15.569) 16.553 6.359 ( -8.148 3.829 4.817) 10.211 6.432 ( 7.259 -7.103 9.920) 14.197 6.810 ( -4.281 -1.220 4.432) 6.281 6.872 ( -0.486 11.343 8.479) 14.170 6.990 ( 12.464 -4.139 3.560) 13.607 7.193 ( -1.986 8.896 0.495) 9.128 7.354 ( 3.429 1.883 -10.619) 11.316 7.951 ( -2.194 -2.603 0.331) 3.420 8.055 ( 3.973 2.498 15.966) 16.642 8.243 ( -0.054 -2.427 -4.029) 4.704 8.376 ( -12.072 0.116 -18.544) 22.127 8.461 ( 3.229 -3.240 -14.806) 15.497 8.637 ( 4.850 0.014 -13.708) 14.541 8.884 ( -6.744 -12.128 2.745) 14.146 8.990 ( -5.521 -6.979 9.594) 13.086 9.109 ( 2.921 -3.546 -3.990) 6.085 9.290 ( -4.985 -3.304 24.419) 25.140 9.389 ( 3.399 3.347 15.919) 16.619 9.499 ( -5.932 2.675 10.116) 12.028 9.744 ( -3.995 -8.072 11.233) 14.398 9.933 ( -1.493 -2.924 10.345) 10.854 10.115 ( -1.676 -6.337 6.200) 9.023 10.148 ( 0.951 -2.631 13.694) 13.977 10.210 ( -0.169 -2.396 1.594) 2.882 10.301 ( -0.935 -1.626 10.362) 10.531 10.538 ( -3.410 2.566 11.566) 12.328 10.688 ( 2.988 -2.309 11.714) 12.308 10.788 ( -4.430 0.466 6.164) 7.605 10.827 ( -1.836 -8.447 3.658) 9.387 11.529 ( 6.237 5.744 -7.231) 11.144 11.548 ( 2.565 10.871 -5.450) 12.428 11.912 ( -3.768 -3.378 -2.914) 5.840 12.184 ( 7.150 1.948 0.753) 7.449 12.366 ( -1.099 3.969 -1.207) 4.291 12.504 ( 2.063 4.164 -4.579) 6.524 13.601 ( -4.031 -6.261 11.766) 13.924 13.746 ( 1.250 1.611 10.689) 10.882 14.350 ( -5.798 -11.444 -2.716) 13.114 14.537 ( -2.335 -0.914 -5.815) 6.333 14.652 ( 1.810 1.030 -9.014) 9.251 14.957 ( 1.940 3.611 -13.451) 14.062 17.193 ( 0.124 0.606 5.557) 5.592 17.420 ( 3.805 3.431 6.160) 8.012 17.603 ( -0.531 3.993 -4.890) 6.335 17.743 ( 3.054 3.115 -4.851) 6.524 18.290 ( -3.989 -4.155 4.153) 7.101 18.409 ( 0.036 -3.576 2.587) 4.414 18.928 ( -1.040 0.417 -14.942) 14.983 19.048 ( 1.595 1.443 -14.858) 15.012 20.045 ( 0.713 1.213 1.381) 1.971 20.181 ( -0.367 -0.629 -17.209) 17.224 22.436 ( 0.080 0.174 14.052) 14.053 22.542 ( -2.418 -4.232 10.836) 11.882 24.419 ( 0.714 1.130 15.658) 15.715 24.507 ( 1.705 3.131 18.764) 19.099 24.735 ( -1.532 -2.628 29.116) 29.275 24.908 ( 0.577 0.215 14.154) 14.168 24.930 ( 0.159 0.973 13.286) 13.322 26.355 ( 1.893 3.273 11.382) 11.994 27.160 ( -1.050 -1.801 -0.572) 2.162 27.217 ( -1.233 -2.150 -2.000) 3.185 35.750 ( 0.993 1.738 -3.715) 4.220 36.007 ( 6.561 11.337 -9.976) 16.465 36.840 ( -4.655 -8.042 -22.869) 24.685 37.004 ( -0.266 -0.475 -25.373) 25.379 109.198 ( -0.009 -0.015 2.602) 2.602 109.527 ( -0.038 -0.070 -3.251) 3.252 109.534 ( 0.041 0.085 -1.424) 1.427 109.539 ( 0.111 0.183 -1.587) 1.601 109.632 ( -0.009 -0.014 -2.804) 2.804 109.636 ( 0.032 0.054 -2.891) 2.891 ======================= Grid point 224 (46/72) ======================= q-point: ( 0.33 0.17 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.586 ( 9.756 22.771 28.829) 38.011 4.879 ( 2.901 4.590 20.985) 21.676 5.001 ( -0.829 9.071 16.350) 18.716 5.314 ( 1.575 -1.952 15.582) 15.783 5.481 ( -3.127 -9.908 8.047) 13.142 5.765 ( 2.982 -5.085 21.640) 22.429 5.961 ( -0.270 -5.945 15.233) 16.354 6.277 ( -2.968 2.812 7.339) 8.402 6.518 ( 6.833 -8.182 8.141) 13.413 6.730 ( -4.332 9.039 1.030) 10.076 7.036 ( 6.085 0.184 -3.314) 6.931 7.197 ( 3.376 2.858 3.175) 5.445 7.221 ( -2.465 12.053 -2.969) 12.656 7.386 ( -2.308 -1.549 -1.831) 3.328 7.834 ( 1.570 -10.562 -7.958) 13.317 8.105 ( -3.066 -0.333 -1.290) 3.343 8.200 ( -6.820 3.056 -4.698) 8.827 8.236 ( 4.148 2.706 17.153) 17.854 8.512 ( 3.055 0.212 -8.219) 8.771 8.657 ( -2.732 -10.321 1.538) 10.787 8.750 ( -2.437 3.503 -9.852) 10.737 8.914 ( 2.639 2.139 10.714) 11.240 9.053 ( -7.993 4.576 6.279) 11.147 9.161 ( -13.658 -3.619 18.253) 23.083 9.293 ( 9.381 -1.891 16.443) 19.025 9.529 ( 3.527 -2.886 4.497) 6.403 9.762 ( 5.050 -1.810 10.302) 11.615 9.912 ( -2.182 1.922 2.177) 3.632 9.942 ( -3.079 -9.546 4.343) 10.930 10.113 ( -3.150 0.479 13.291) 13.667 10.190 ( -2.768 -1.922 -5.490) 6.442 10.273 ( 0.595 1.534 14.480) 14.573 10.511 ( 1.339 -3.619 6.201) 7.304 10.587 ( -2.058 -5.423 -0.860) 5.863 10.684 ( 1.748 -6.540 11.004) 12.920 10.874 ( 0.537 2.934 17.268) 17.524 11.680 ( 2.057 6.882 -5.795) 9.229 11.741 ( 4.726 7.763 -4.081) 9.963 11.805 ( -3.426 -2.275 -4.142) 5.837 12.303 ( -6.762 5.159 -2.477) 8.859 12.391 ( 9.394 -2.426 -2.596) 10.043 12.530 ( -0.526 -1.579 -3.067) 3.489 13.465 ( -2.157 -4.580 12.190) 13.200 13.787 ( -1.705 5.747 9.554) 11.279 14.165 ( -0.136 -10.307 1.252) 10.383 14.507 ( -3.162 4.820 -3.614) 6.803 14.686 ( 2.271 -2.575 -8.767) 9.416 15.015 ( 0.656 2.065 -14.443) 14.604 17.200 ( -1.897 3.790 4.271) 6.017 17.446 ( 2.461 -6.629 -1.168) 7.167 17.715 ( 1.794 9.175 1.799) 9.520 17.870 ( 5.581 5.771 -1.964) 8.265 18.113 ( -9.129 -4.169 5.097) 11.256 18.359 ( 3.080 -10.247 2.545) 10.998 18.931 ( -2.273 5.589 -15.050) 16.215 19.089 ( 1.755 -0.803 -15.462) 15.582 20.064 ( 0.459 0.015 -0.301) 0.549 20.171 ( -0.299 0.100 -15.987) 15.990 22.442 ( 0.445 0.219 13.989) 13.998 22.470 ( -1.509 -1.854 13.294) 13.507 24.443 ( -0.940 3.025 15.053) 15.383 24.576 ( 3.876 0.209 19.115) 19.505 24.664 ( -2.258 -3.383 29.593) 29.871 24.917 ( -0.686 1.274 13.549) 13.627 24.945 ( 0.675 0.171 12.832) 12.851 26.413 ( 1.128 1.342 12.116) 12.243 27.130 ( -0.847 -0.125 -1.305) 1.561 27.178 ( -0.404 -1.643 -1.580) 2.315 35.781 ( 0.075 1.716 -4.157) 4.498 36.256 ( 6.611 8.634 -14.145) 17.842 36.645 ( -4.943 -8.634 -20.730) 22.994 36.996 ( -0.476 0.390 -26.058) 26.066 109.198 ( -0.004 -0.007 2.604) 2.604 109.526 ( -0.021 -0.029 -3.241) 3.242 109.535 ( -0.036 0.155 -1.450) 1.459 109.542 ( 0.119 -0.049 -1.695) 1.699 109.632 ( -0.048 0.082 -2.801) 2.803 109.636 ( 0.054 -0.046 -2.916) 2.917 ======================= Grid point 225 (47/72) ======================= q-point: (-0.50 0.17 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.581 ( -23.214 2.935 26.426) 35.297 4.914 ( -9.633 -2.959 25.946) 27.834 5.015 ( -5.817 9.285 18.521) 21.520 5.256 ( 1.952 -3.733 10.664) 11.466 5.419 ( 8.022 -1.683 8.889) 12.091 5.826 ( 2.286 -3.570 20.378) 20.814 6.007 ( 10.248 -6.372 16.104) 20.124 6.262 ( -0.544 4.873 11.988) 12.952 6.498 ( -0.080 -7.678 1.665) 7.857 6.827 ( 1.157 9.049 -0.822) 9.159 6.930 ( -6.893 -6.982 -0.970) 9.860 7.125 ( -11.006 4.228 4.702) 12.693 7.326 ( -2.447 1.121 -1.897) 3.293 7.368 ( -0.097 2.188 -2.233) 3.128 7.809 ( 7.724 -5.426 -12.391) 15.577 8.113 ( -0.111 4.157 11.795) 12.507 8.152 ( 0.387 0.398 -3.638) 3.680 8.360 ( 3.014 1.856 5.842) 6.831 8.496 ( -1.360 -5.442 -3.600) 6.665 8.621 ( 4.518 -0.136 -4.726) 6.540 8.700 ( -2.737 4.674 -2.752) 6.076 8.908 ( -2.889 1.833 14.057) 14.467 9.031 ( 0.905 5.950 -1.259) 6.149 9.181 ( 7.778 3.816 16.956) 19.041 9.423 ( 2.483 -4.609 16.270) 17.092 9.528 ( 2.195 -2.023 8.492) 9.002 9.688 ( -0.685 -6.599 2.998) 7.280 9.907 ( 4.982 0.601 9.467) 10.714 9.945 ( 1.117 -0.674 8.619) 8.717 10.106 ( -0.956 4.378 6.378) 7.795 10.154 ( 1.481 1.388 -6.267) 6.588 10.299 ( 0.316 -0.086 13.629) 13.633 10.569 ( 10.122 -4.989 1.508) 11.385 10.577 ( 1.861 0.567 4.231) 4.657 10.645 ( 1.637 -4.002 11.770) 12.539 10.879 ( -2.287 0.662 17.203) 17.367 11.649 ( -7.387 1.920 -5.508) 9.412 11.775 ( -6.732 -0.743 -4.950) 8.389 11.837 ( 3.667 1.067 -4.318) 5.765 12.200 ( -5.408 4.999 -1.331) 7.484 12.453 ( -1.036 -4.508 -1.469) 4.853 12.538 ( 2.630 -0.782 -4.750) 5.485 13.469 ( 5.396 -0.585 12.218) 13.369 13.784 ( -4.397 4.513 9.289) 11.225 14.160 ( 8.537 -4.830 1.753) 9.964 14.516 ( -1.876 5.089 -4.038) 6.762 14.679 ( 0.670 -3.352 -8.521) 9.181 15.016 ( -2.014 0.424 -14.508) 14.654 17.203 ( -2.249 3.640 4.199) 5.995 17.429 ( 2.844 -4.764 -0.227) 5.553 17.782 ( -2.816 4.748 -1.045) 5.618 17.807 ( -11.309 -3.906 0.372) 11.970 18.142 ( 8.006 6.105 4.942) 11.216 18.335 ( 6.050 -8.336 2.236) 10.540 18.944 ( -2.785 4.630 -15.027) 15.969 19.082 ( -0.582 -2.064 -15.378) 15.527 20.064 ( -0.256 -0.382 -0.302) 0.551 20.171 ( 0.068 0.305 -15.976) 15.979 22.443 ( -0.463 -0.346 13.939) 13.951 22.469 ( 2.405 0.451 13.350) 13.572 24.442 ( -2.180 2.303 15.077) 15.407 24.578 ( -2.118 -3.319 19.124) 19.526 24.663 ( 4.138 0.331 29.481) 29.772 24.913 ( -1.008 1.170 13.674) 13.761 24.949 ( -0.282 -0.418 12.782) 12.792 26.413 ( -1.730 -0.304 12.119) 12.245 27.130 ( 0.541 0.670 -1.318) 1.574 27.177 ( 1.618 -0.471 -1.569) 2.303 35.781 ( -1.515 0.790 -4.161) 4.498 36.255 ( -10.790 -1.400 -14.134) 17.837 36.646 ( 9.955 -0.045 -20.743) 23.008 36.996 ( -0.106 0.610 -26.053) 26.061 109.198 ( 0.008 0.000 2.604) 2.604 109.526 ( 0.034 0.005 -3.232) 3.233 109.535 ( -0.112 0.108 -1.466) 1.474 109.542 ( -0.020 -0.128 -1.688) 1.693 109.632 ( -0.047 0.083 -2.802) 2.803 109.636 ( 0.013 -0.070 -2.916) 2.917 ======================= Grid point 230 (48/72) ======================= q-point: ( 0.33 0.33 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.943 ( -1.472 -2.944 20.555) 20.817 4.943 ( 1.472 2.944 20.555) 20.817 5.249 ( -1.690 -3.380 14.246) 14.739 5.249 ( 1.690 3.380 14.246) 14.739 5.258 ( 0.000 -0.000 14.890) 14.890 5.560 ( 0.000 0.000 27.847) 27.847 5.912 ( -0.000 -0.000 16.339) 16.339 6.372 ( -2.657 -5.314 8.644) 10.489 6.372 ( 2.657 5.314 8.644) 10.489 6.944 ( -2.488 -4.977 -6.882) 8.850 6.944 ( 2.488 4.977 -6.882) 8.850 7.195 ( 0.000 0.000 0.030) 0.030 7.355 ( -0.000 -0.000 3.965) 3.965 7.553 ( -6.579 -13.159 -5.760) 15.799 7.553 ( 6.579 13.159 -5.760) 15.799 8.207 ( -1.312 -2.625 1.231) 3.182 8.207 ( 1.312 2.625 1.231) 3.182 8.215 ( -0.000 0.000 6.140) 6.140 8.519 ( -0.297 -0.595 2.952) 3.026 8.519 ( 0.297 0.595 2.952) 3.026 8.801 ( 0.000 -0.000 -9.825) 9.825 9.086 ( -0.000 -0.000 -4.104) 4.104 9.112 ( -3.423 -6.847 13.201) 15.260 9.112 ( 3.423 6.847 13.201) 15.260 9.160 ( 0.000 -0.000 26.966) 26.966 9.554 ( -3.497 -6.995 6.809) 10.369 9.554 ( 3.497 6.995 6.809) 10.369 9.911 ( -0.000 -0.000 9.243) 9.243 10.022 ( -3.241 -6.482 0.065) 7.247 10.022 ( 3.241 6.482 0.065) 7.247 10.289 ( -0.000 0.000 17.980) 17.980 10.301 ( -4.696 -9.392 -2.362) 10.763 10.301 ( 4.696 9.392 -2.362) 10.763 10.591 ( -1.028 -2.057 9.877) 10.141 10.591 ( 1.028 2.057 9.877) 10.141 10.906 ( -0.000 -0.000 18.550) 18.550 11.759 ( -1.292 -2.583 -5.466) 6.182 11.759 ( 1.292 2.583 -5.466) 6.182 11.879 ( -0.000 -0.000 -4.305) 4.305 12.358 ( -2.094 -4.188 -3.712) 5.975 12.358 ( 2.094 4.188 -3.712) 5.975 12.493 ( -0.000 -0.000 -0.333) 0.333 13.415 ( -0.000 -0.000 12.098) 12.098 13.952 ( -4.149 -8.298 5.794) 10.938 13.952 ( 4.149 8.298 5.794) 10.938 14.608 ( -1.914 -3.828 -6.045) 7.407 14.608 ( 1.914 3.828 -6.045) 7.407 15.039 ( -0.000 -0.000 -14.907) 14.907 17.310 ( -2.647 -5.293 1.588) 6.127 17.310 ( 2.647 5.293 1.588) 6.127 17.819 ( -0.000 -0.000 -1.146) 1.146 17.987 ( 0.000 -0.000 -0.375) 0.375 18.122 ( -3.409 -6.818 4.814) 9.016 18.122 ( 3.409 6.818 4.814) 9.016 19.041 ( -1.648 -3.296 -15.364) 15.800 19.041 ( 1.648 3.296 -15.364) 15.800 20.062 ( -0.000 -0.000 -1.894) 1.894 20.174 ( -0.000 -0.000 -14.566) 14.566 22.447 ( -0.133 -0.265 13.941) 13.944 22.447 ( 0.133 0.265 13.941) 13.944 24.526 ( -1.917 -3.835 12.702) 13.406 24.526 ( 1.917 3.835 12.702) 13.406 24.626 ( 0.000 0.000 39.155) 39.155 24.940 ( -0.354 -0.707 12.699) 12.723 24.940 ( 0.354 0.707 12.699) 12.723 26.427 ( -0.000 -0.000 12.443) 12.443 27.144 ( -0.588 -1.176 -1.522) 2.011 27.144 ( 0.588 1.176 -1.522) 2.011 35.804 ( -0.000 -0.000 -4.516) 4.516 36.448 ( -4.189 -8.378 -17.278) 19.654 36.448 ( 4.189 8.378 -17.278) 19.654 37.002 ( -0.000 -0.000 -26.961) 26.961 109.198 ( -0.000 -0.000 2.604) 2.604 109.525 ( -0.000 -0.000 -3.245) 3.245 109.539 ( -0.081 -0.163 -1.584) 1.594 109.539 ( 0.081 0.163 -1.584) 1.594 109.635 ( -0.052 -0.105 -2.868) 2.870 109.635 ( 0.052 0.105 -2.868) 2.870 ======================= Grid point 258 (49/72) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.368 ( 0.000 0.000 32.542) 32.542 4.368 ( -0.000 0.000 32.542) 32.542 5.417 ( 0.000 0.000 8.529) 8.529 5.417 ( 0.000 0.000 8.529) 8.529 5.663 ( -0.000 0.000 5.498) 5.498 5.735 ( 0.000 0.000 0.946) 0.946 6.408 ( 0.000 0.000 14.922) 14.922 6.647 ( -0.000 -0.000 10.730) 10.730 6.685 ( 0.000 0.000 0.941) 0.941 6.685 ( 0.000 0.000 0.941) 0.941 6.981 ( 0.000 0.000 0.413) 0.413 6.981 ( 0.000 0.000 0.413) 0.413 7.005 ( 0.000 0.000 -7.113) 7.113 7.005 ( -0.000 0.000 -7.113) 7.113 7.722 ( 0.000 0.000 -13.191) 13.191 7.884 ( 0.000 0.000 -24.658) 24.658 7.884 ( 0.000 0.000 -24.658) 24.658 8.434 ( -0.000 0.000 -30.759) 30.759 8.588 ( -0.000 0.000 2.801) 2.801 8.588 ( -0.000 0.000 2.801) 2.801 8.599 ( 0.000 0.000 33.068) 33.068 9.134 ( -0.000 0.000 -6.173) 6.173 9.134 ( -0.000 0.000 -6.173) 6.173 9.722 ( 0.000 0.000 11.073) 11.073 9.910 ( -0.000 0.000 21.610) 21.610 9.910 ( 0.000 -0.000 21.610) 21.610 10.147 ( 0.000 0.000 4.502) 4.502 10.147 ( -0.000 0.000 4.502) 4.502 10.402 ( 0.000 0.000 7.801) 7.801 10.589 ( 0.000 0.000 22.108) 22.108 10.610 ( 0.000 -0.000 18.273) 18.273 10.794 ( 0.000 -0.000 13.477) 13.477 10.794 ( 0.000 -0.000 13.477) 13.477 10.902 ( 0.000 0.000 12.479) 12.479 10.902 ( 0.000 0.000 12.479) 12.479 11.078 ( 0.000 -0.000 -2.335) 2.335 11.201 ( 0.000 -0.000 -2.811) 2.811 11.201 ( 0.000 -0.000 -2.811) 2.811 12.031 ( 0.000 0.000 -6.500) 6.500 12.031 ( 0.000 0.000 -6.500) 6.500 12.053 ( 0.000 0.000 -9.361) 9.361 12.270 ( 0.000 0.000 -6.601) 6.601 13.941 ( 0.000 0.000 10.418) 10.418 13.941 ( 0.000 0.000 10.418) 10.418 14.434 ( -0.000 -0.000 -5.613) 5.613 14.434 ( 0.000 0.000 -5.613) 5.613 14.564 ( -0.000 0.000 -9.010) 9.010 14.640 ( 0.000 0.000 -8.912) 8.912 17.306 ( -0.000 0.000 3.518) 3.518 17.306 ( 0.000 0.000 3.518) 3.518 17.511 ( 0.000 0.000 -5.477) 5.477 17.511 ( -0.000 0.000 -5.477) 5.477 18.444 ( -0.000 -0.000 1.917) 1.917 18.444 ( -0.000 0.000 1.917) 1.917 18.763 ( 0.000 0.000 -9.344) 9.344 18.763 ( 0.000 0.000 -9.344) 9.344 19.924 ( 0.000 0.000 -9.915) 9.915 19.987 ( 0.000 0.000 -3.577) 3.577 22.677 ( 0.000 0.000 10.212) 10.212 22.785 ( -0.000 0.000 5.004) 5.004 24.722 ( 0.000 -0.000 15.434) 15.434 24.722 ( 0.000 0.000 15.434) 15.434 25.122 ( 0.000 0.000 7.619) 7.619 25.122 ( 0.000 -0.000 7.619) 7.619 25.412 ( 0.000 0.000 29.342) 29.342 26.400 ( -0.000 0.000 3.783) 3.783 27.221 ( 0.000 0.000 0.052) 0.052 27.228 ( 0.000 -0.000 -2.099) 2.099 35.682 ( -0.000 0.000 0.832) 0.832 35.682 ( -0.000 -0.000 0.832) 0.832 36.564 ( -0.000 0.000 -21.306) 21.306 36.564 ( 0.000 -0.000 -21.306) 21.306 109.250 ( 0.000 0.000 2.573) 2.573 109.465 ( 0.000 0.000 -3.109) 3.109 109.511 ( 0.000 0.000 -0.731) 0.731 109.511 ( -0.000 0.000 -0.731) 0.731 109.581 ( -0.000 0.000 -2.400) 2.400 109.581 ( -0.000 0.000 -2.400) 2.400 ======================= Grid point 259 (50/72) ======================= q-point: ( 0.17 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.486 ( 8.979 5.266 29.865) 31.628 4.609 ( 17.919 10.253 29.399) 35.924 5.393 ( -1.900 -2.352 8.222) 8.760 5.468 ( 2.396 2.875 9.552) 10.259 5.667 ( 0.955 0.974 5.575) 5.739 5.802 ( 5.986 2.808 2.045) 6.921 6.436 ( 1.206 -0.647 12.042) 12.119 6.459 ( -7.771 -3.016 9.778) 12.849 6.694 ( 2.389 0.233 2.586) 3.528 6.841 ( 2.344 2.504 4.506) 5.663 6.887 ( -6.704 -3.511 -1.659) 7.747 7.010 ( 2.807 1.435 -0.816) 3.256 7.035 ( 2.956 1.389 -8.787) 9.374 7.091 ( 7.595 4.402 -0.110) 8.779 7.780 ( -0.797 2.367 -19.946) 20.101 7.839 ( -1.938 -4.728 -23.118) 23.676 7.939 ( 6.032 4.172 -22.690) 23.846 8.196 ( -10.438 -6.242 -19.585) 23.054 8.562 ( -2.273 1.031 5.620) 6.149 8.616 ( 3.110 -0.489 31.105) 31.264 8.802 ( 8.228 4.995 -6.291) 11.499 9.091 ( -3.991 -2.129 -5.258) 6.935 9.144 ( -0.129 -0.212 -5.268) 5.274 9.705 ( -1.704 -1.298 13.883) 14.047 9.753 ( -9.111 -4.914 19.557) 22.128 9.836 ( -1.798 -1.100 14.646) 14.797 10.111 ( -8.067 -3.111 5.935) 10.487 10.200 ( 2.194 -1.012 6.469) 6.906 10.289 ( -7.556 -4.312 4.382) 9.741 10.407 ( -9.898 -6.691 21.523) 24.617 10.569 ( -3.881 -0.581 15.202) 15.700 10.693 ( -4.033 0.894 16.645) 17.150 10.766 ( -1.803 -2.779 7.509) 8.207 10.890 ( -4.104 -5.575 4.451) 8.230 11.002 ( 3.288 3.934 13.434) 14.379 11.052 ( 0.957 0.335 12.422) 12.463 11.271 ( 5.616 3.242 -2.863) 7.089 11.300 ( 7.500 4.175 -3.351) 9.215 11.890 ( -4.932 -3.346 -7.983) 9.962 12.067 ( 1.528 2.162 -5.821) 6.394 12.219 ( 6.825 3.045 -7.482) 10.575 12.307 ( 2.783 1.769 -7.799) 8.468 13.906 ( -2.958 -1.913 10.101) 10.697 13.943 ( -0.012 0.208 10.550) 10.552 14.420 ( -0.989 -0.260 -4.110) 4.235 14.447 ( -3.039 -2.394 -5.481) 6.709 14.484 ( -1.129 -0.327 -6.652) 6.756 14.665 ( 1.678 0.960 -10.402) 10.580 17.289 ( -1.284 -0.727 3.421) 3.725 17.407 ( 7.581 4.478 3.417) 9.445 17.489 ( -1.479 -1.054 -5.067) 5.382 17.570 ( 4.278 2.552 -4.550) 6.746 18.415 ( -2.314 -1.718 2.351) 3.719 18.459 ( 0.751 0.929 1.203) 1.695 18.720 ( -2.948 -1.994 -9.307) 9.964 18.779 ( 1.207 0.879 -9.800) 9.914 19.922 ( -0.191 -0.109 -9.629) 9.631 19.999 ( 0.830 0.478 -3.725) 3.846 22.677 ( 0.000 -0.001 10.155) 10.155 22.761 ( -1.683 -0.970 6.186) 6.483 24.722 ( 0.008 0.016 15.373) 15.373 24.752 ( 2.224 1.270 14.346) 14.573 25.121 ( -0.048 -0.026 7.760) 7.761 25.126 ( 0.336 0.194 7.478) 7.488 25.402 ( -0.802 -0.464 30.040) 30.055 26.439 ( 2.947 1.701 3.615) 4.964 27.196 ( -1.889 -1.090 0.069) 2.182 27.211 ( -1.235 -0.714 -1.763) 2.268 35.692 ( 0.768 0.441 0.568) 1.052 35.749 ( 5.189 2.998 -1.252) 6.122 36.516 ( -3.765 -2.175 -20.365) 20.824 36.555 ( -0.662 -0.382 -21.210) 21.224 109.250 ( -0.012 -0.007 2.574) 2.574 109.464 ( -0.038 -0.022 -3.097) 3.097 109.511 ( 0.015 0.008 -0.737) 0.738 109.513 ( 0.105 0.061 -0.783) 0.792 109.581 ( -0.023 -0.013 -2.388) 2.388 109.582 ( 0.044 0.025 -2.415) 2.415 ======================= Grid point 260 (51/72) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 292 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.767 ( 12.226 7.927 22.405) 26.726 5.122 ( 21.377 10.810 22.999) 33.208 5.283 ( -4.725 -6.260 10.614) 13.197 5.520 ( -0.641 3.974 8.997) 9.856 5.726 ( -0.252 5.041 10.458) 11.612 6.003 ( 11.006 1.345 5.273) 12.278 6.295 ( -4.536 -3.975 6.396) 8.791 6.393 ( -3.026 -3.895 7.024) 8.583 6.711 ( -5.768 -1.050 3.598) 6.879 6.806 ( 6.273 1.892 5.270) 8.409 6.901 ( 0.473 4.195 4.416) 6.109 7.074 ( 3.201 -0.018 -0.016) 3.201 7.162 ( 6.283 3.587 -8.213) 10.945 7.275 ( 4.974 3.229 0.255) 5.936 7.652 ( -12.622 2.028 -19.925) 23.674 7.753 ( -0.867 -6.857 -23.283) 24.287 7.965 ( -2.532 -6.664 -20.049) 21.279 8.178 ( 6.733 5.248 -19.603) 21.382 8.577 ( 2.275 3.378 6.598) 7.753 8.718 ( 5.227 1.790 28.054) 28.593 8.903 ( -0.186 -0.276 0.396) 0.517 8.955 ( -5.540 -2.095 -0.894) 5.990 9.094 ( -1.857 -1.591 -4.157) 4.822 9.565 ( -5.089 -0.372 13.785) 14.699 9.696 ( -4.281 -6.476 9.417) 12.205 9.770 ( -10.069 -6.536 11.904) 16.906 9.845 ( -2.851 3.057 2.282) 4.763 10.058 ( -1.857 -8.919 9.749) 13.343 10.151 ( -5.252 -3.021 12.144) 13.571 10.289 ( -4.358 -0.029 10.371) 11.250 10.447 ( -7.313 2.386 9.934) 12.564 10.582 ( -5.811 -6.074 -4.333) 9.457 10.714 ( -0.795 3.174 24.255) 24.475 10.810 ( 1.294 -5.252 12.454) 13.578 11.070 ( -1.887 5.849 13.848) 15.151 11.090 ( 4.432 -3.207 13.294) 14.375 11.438 ( 6.598 5.290 -2.095) 8.712 11.522 ( 10.088 4.077 -4.763) 11.878 11.768 ( -4.367 -4.263 -7.333) 9.541 12.086 ( -2.778 2.741 -6.777) 7.820 12.343 ( 5.231 -0.503 -7.408) 9.083 12.386 ( 2.027 2.359 -9.600) 10.091 13.792 ( -5.143 -3.473 10.310) 12.033 13.939 ( -0.692 0.245 10.812) 10.837 14.314 ( -3.764 -2.253 -0.380) 4.403 14.404 ( -0.277 -0.424 -1.810) 1.879 14.536 ( 2.184 1.488 -6.427) 6.949 14.706 ( 1.395 0.766 -12.938) 13.035 17.252 ( -1.483 -0.813 3.224) 3.641 17.447 ( -1.623 -0.530 -4.201) 4.535 17.633 ( 9.362 3.820 2.325) 10.375 17.696 ( 5.366 4.270 -2.621) 7.341 18.309 ( -5.597 -4.368 4.023) 8.161 18.480 ( -0.402 2.386 0.258) 2.434 18.643 ( -1.839 -3.002 -9.381) 10.019 18.820 ( 1.534 1.311 -10.891) 11.077 19.915 ( -0.323 -0.176 -9.077) 9.084 20.020 ( 0.732 0.416 -4.061) 4.147 22.678 ( 0.149 0.070 9.983) 9.985 22.716 ( -1.677 -0.951 8.312) 8.532 24.723 ( -0.006 0.033 15.242) 15.242 24.813 ( 2.314 1.279 12.081) 12.367 25.120 ( 0.006 0.026 8.028) 8.028 25.135 ( 0.306 0.185 7.289) 7.298 25.378 ( -0.990 -0.584 31.691) 31.712 26.524 ( 3.324 1.920 3.363) 5.104 27.139 ( -2.333 -1.343 -0.009) 2.692 27.178 ( -1.170 -0.679 -1.111) 1.750 35.714 ( 0.803 0.457 0.030) 0.925 35.915 ( 7.529 4.357 -5.961) 10.545 36.389 ( -6.165 -3.566 -17.834) 19.204 36.536 ( -0.697 -0.400 -21.012) 21.027 109.249 ( -0.012 -0.007 2.575) 2.575 109.463 ( -0.037 -0.021 -3.072) 3.072 109.512 ( 0.015 0.008 -0.751) 0.752 109.515 ( 0.103 0.060 -0.884) 0.892 109.580 ( -0.023 -0.014 -2.365) 2.365 109.583 ( 0.044 0.025 -2.444) 2.444 ======================= Grid point 261 (52/72) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.017 ( 0.000 0.000 9.163) 9.163 5.115 ( -0.000 -0.000 21.486) 21.486 5.489 ( 0.000 -0.000 12.980) 12.980 5.514 ( -0.000 0.000 12.954) 12.954 5.704 ( 0.000 -0.000 20.500) 20.500 6.090 ( -0.000 0.000 3.907) 3.907 6.290 ( 0.000 0.000 1.920) 1.920 6.315 ( -0.000 -0.000 5.120) 5.120 6.650 ( -0.000 0.000 7.645) 7.645 6.876 ( 0.000 -0.000 4.353) 4.353 6.978 ( 0.000 -0.000 -1.354) 1.354 7.088 ( 0.000 0.000 4.451) 4.451 7.271 ( 0.000 -0.000 -3.968) 3.968 7.302 ( -0.000 0.000 2.707) 2.707 7.537 ( 0.000 0.000 -22.037) 22.037 7.669 ( 0.000 -0.000 -23.521) 23.521 7.918 ( -0.000 0.000 -18.879) 18.879 8.272 ( 0.000 0.000 -17.095) 17.095 8.680 ( -0.000 -0.000 10.885) 10.885 8.731 ( 0.000 0.000 12.711) 12.711 8.863 ( 0.000 -0.000 -2.604) 2.604 8.879 ( -0.000 0.000 8.779) 8.779 9.244 ( 0.000 0.000 -0.127) 0.127 9.316 ( -0.000 -0.000 14.930) 14.930 9.576 ( 0.000 0.000 2.566) 2.566 9.660 ( 0.000 0.000 5.869) 5.869 9.852 ( 0.000 0.000 3.466) 3.466 10.063 ( 0.000 0.000 11.813) 11.813 10.124 ( -0.000 -0.000 11.558) 11.558 10.140 ( 0.000 0.000 15.956) 15.956 10.404 ( 0.000 -0.000 4.903) 4.903 10.495 ( -0.000 0.000 -4.268) 4.268 10.726 ( 0.000 0.000 28.250) 28.250 10.794 ( 0.000 -0.000 12.056) 12.056 11.083 ( 0.000 0.000 12.544) 12.544 11.115 ( 0.000 -0.000 13.791) 13.791 11.585 ( -0.000 -0.000 0.223) 0.223 11.649 ( 0.000 0.000 -9.691) 9.691 11.667 ( 0.000 0.000 -4.948) 4.948 12.056 ( 0.000 0.000 -8.902) 8.902 12.401 ( 0.000 -0.000 -8.458) 8.458 12.406 ( -0.000 0.000 -9.069) 9.069 13.712 ( 0.000 0.000 11.455) 11.455 13.932 ( -0.000 0.000 10.986) 10.986 14.271 ( 0.000 -0.000 1.654) 1.654 14.400 ( 0.000 0.000 -0.796) 0.796 14.567 ( 0.000 0.000 -6.227) 6.227 14.724 ( 0.000 0.000 -14.194) 14.194 17.231 ( 0.000 0.000 3.130) 3.130 17.428 ( 0.000 0.000 -3.982) 3.982 17.728 ( 0.000 0.000 0.641) 0.641 17.831 ( 0.000 0.000 -2.437) 2.437 18.190 ( -0.000 -0.000 7.120) 7.120 18.492 ( 0.000 -0.000 0.109) 0.109 18.605 ( -0.000 0.000 -9.748) 9.748 18.845 ( 0.000 0.000 -11.502) 11.502 19.910 ( 0.000 0.000 -8.805) 8.805 20.029 ( 0.000 0.000 -4.248) 4.248 22.687 ( -0.000 -0.000 9.525) 9.525 22.688 ( 0.000 0.000 9.617) 9.617 24.723 ( 0.000 0.000 15.173) 15.173 24.845 ( 0.000 0.000 10.774) 10.774 25.121 ( 0.000 0.000 8.154) 8.154 25.139 ( 0.000 0.000 7.307) 7.307 25.363 ( -0.000 -0.000 32.695) 32.695 26.571 ( 0.000 0.000 3.298) 3.298 27.105 ( 0.000 0.000 -0.072) 0.072 27.163 ( 0.000 0.000 -0.843) 0.843 35.725 ( 0.000 0.000 -0.242) 0.242 36.048 ( 0.000 0.000 -9.199) 9.199 36.273 ( 0.000 0.000 -15.634) 15.634 36.527 ( 0.000 0.000 -20.910) 20.910 109.249 ( 0.000 0.000 2.576) 2.576 109.463 ( 0.000 0.000 -3.060) 3.060 109.512 ( 0.000 0.000 -0.759) 0.759 109.517 ( 0.000 0.000 -0.933) 0.933 109.580 ( 0.000 0.000 -2.353) 2.353 109.583 ( 0.000 0.000 -2.458) 2.458 ======================= Grid point 266 (53/72) ======================= q-point: ( 0.17 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.706 ( 8.615 13.813 24.333) 29.277 4.958 ( 10.870 20.386 25.072) 34.093 5.346 ( -4.886 -1.554 6.838) 8.547 5.526 ( 5.785 0.935 13.492) 14.710 5.660 ( 1.625 -1.313 6.609) 6.932 5.962 ( 3.618 11.868 4.668) 13.256 6.335 ( -3.458 -4.584 9.450) 11.057 6.468 ( -3.200 -0.710 7.009) 7.738 6.611 ( -1.369 -6.017 6.473) 8.943 6.796 ( -0.964 -2.871 1.613) 3.431 6.998 ( 8.280 5.435 1.633) 10.038 7.010 ( -1.961 2.236 3.413) 4.527 7.079 ( 0.553 3.365 -9.609) 10.196 7.258 ( 5.297 8.983 -1.473) 10.532 7.653 ( -1.897 -9.202 -20.882) 22.898 7.905 ( 2.088 -7.040 -22.290) 23.468 7.963 ( -10.184 9.248 -19.798) 24.108 8.091 ( 4.134 -1.672 -20.528) 21.007 8.569 ( 3.722 2.349 7.980) 9.113 8.690 ( 1.569 5.499 27.509) 28.097 8.893 ( 0.287 0.987 -1.443) 1.771 9.009 ( -1.508 -4.822 -4.349) 6.666 9.090 ( -3.127 -4.212 -2.146) 5.668 9.582 ( -1.253 -6.053 14.047) 15.346 9.710 ( -7.504 -2.664 9.624) 12.491 9.830 ( 6.427 2.837 10.976) 13.032 9.949 ( -3.912 -14.646 12.536) 19.672 10.090 ( -13.419 -1.692 6.616) 15.056 10.188 ( -1.579 -4.935 7.028) 8.732 10.312 ( -2.291 -4.410 13.985) 14.842 10.414 ( -0.833 -15.324 5.504) 16.303 10.641 ( -3.164 -0.283 13.132) 13.511 10.705 ( 1.039 -6.403 7.937) 10.251 10.849 ( -6.442 2.740 14.431) 16.040 10.965 ( 2.012 -3.144 14.437) 14.912 11.146 ( 2.197 4.476 15.263) 16.056 11.389 ( 4.605 6.185 -6.279) 9.944 11.463 ( 5.012 10.905 -2.107) 12.185 11.799 ( -3.734 -4.199 -7.805) 9.617 12.134 ( 5.977 1.106 -5.578) 8.250 12.271 ( -2.447 2.994 -8.322) 9.177 12.375 ( 2.327 3.356 -8.688) 9.600 13.817 ( -3.777 -5.831 10.201) 12.342 13.958 ( 1.018 0.864 10.432) 10.517 14.313 ( -3.757 -6.422 -0.736) 7.477 14.445 ( -0.083 0.643 -3.573) 3.631 14.506 ( 1.528 1.929 -5.936) 6.426 14.697 ( 0.976 1.749 -12.424) 12.584 17.273 ( -0.404 -0.762 2.795) 2.925 17.435 ( -1.061 -2.546 -2.908) 4.008 17.584 ( 4.849 10.273 1.700) 11.487 17.664 ( 3.821 5.502 -3.025) 7.350 18.360 ( -3.597 -3.267 3.010) 5.716 18.441 ( 0.151 -4.055 0.731) 4.123 18.688 ( -1.178 0.302 -9.410) 9.488 18.799 ( 1.064 0.860 -10.436) 10.525 19.915 ( -0.266 -0.475 -9.114) 9.131 20.016 ( 0.554 0.969 -4.070) 4.220 22.677 ( 0.023 0.057 10.047) 10.047 22.728 ( -1.055 -1.846 7.783) 8.069 24.729 ( 0.364 0.557 15.066) 15.081 24.790 ( 1.054 1.925 12.942) 13.126 25.121 ( 0.094 0.138 7.954) 7.956 25.134 ( 0.248 0.417 7.253) 7.270 25.384 ( -0.644 -1.101 31.251) 31.277 26.501 ( 2.071 3.587 3.435) 5.381 27.158 ( -1.261 -2.192 0.097) 2.530 27.184 ( -0.946 -1.630 -1.354) 2.321 35.711 ( 0.672 1.176 0.064) 1.356 35.863 ( 4.141 7.159 -4.547) 9.438 36.428 ( -3.372 -5.833 -18.500) 19.689 36.541 ( -0.456 -0.795 -21.174) 21.194 109.250 ( -0.008 -0.014 2.575) 2.575 109.464 ( -0.025 -0.043 -3.078) 3.079 109.512 ( 0.023 0.041 -0.758) 0.759 109.514 ( 0.054 0.093 -0.848) 0.855 109.581 ( -0.004 -0.006 -2.378) 2.378 109.582 ( 0.019 0.033 -2.430) 2.431 ======================= Grid point 267 (54/72) ======================= q-point: ( 0.33 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.021 ( 7.032 12.475 13.184) 19.465 5.215 ( -7.062 1.118 12.435) 14.344 5.334 ( 10.076 9.172 17.819) 22.431 5.583 ( -0.313 1.423 12.176) 12.263 5.731 ( 1.620 -5.407 17.674) 18.554 6.123 ( 1.002 9.293 10.211) 13.843 6.205 ( -1.161 -5.331 8.026) 9.705 6.349 ( -2.797 1.275 3.421) 4.599 6.597 ( 3.282 -8.857 0.953) 9.493 6.792 ( 2.086 -0.014 7.696) 7.974 6.971 ( -1.886 -4.382 -0.873) 4.850 7.119 ( 0.792 3.385 -6.049) 6.976 7.204 ( 5.193 5.010 -0.844) 7.265 7.378 ( -1.153 3.674 -0.203) 3.857 7.555 ( -0.573 -7.792 -17.516) 19.179 7.794 ( -5.794 6.416 -19.774) 21.582 7.913 ( -2.646 3.564 -19.227) 19.733 8.189 ( 5.967 -3.379 -16.628) 17.986 8.659 ( 1.907 2.546 2.767) 4.217 8.755 ( -1.021 0.951 17.290) 17.346 8.819 ( -1.573 -5.990 5.231) 8.107 8.945 ( -2.917 -1.847 -4.167) 5.412 9.133 ( 8.758 9.568 6.160) 14.360 9.539 ( -1.737 -1.509 6.559) 6.950 9.578 ( -15.960 -4.290 15.512) 22.666 9.661 ( 2.433 -2.481 7.429) 8.202 9.828 ( -6.333 -6.060 -0.474) 8.778 10.028 ( 5.682 3.125 13.171) 14.681 10.092 ( -1.665 -1.228 12.853) 13.018 10.193 ( -1.552 -8.306 5.110) 9.875 10.324 ( 0.702 -6.463 6.634) 9.288 10.498 ( -3.702 -5.562 2.034) 6.984 10.715 ( 0.901 0.443 24.387) 24.407 10.815 ( -1.048 2.568 15.129) 15.381 10.959 ( 2.731 -6.072 13.589) 15.132 11.208 ( -0.817 4.697 14.830) 15.577 11.542 ( 5.502 3.381 -7.634) 9.999 11.660 ( 1.552 2.990 -6.604) 7.414 11.688 ( -2.055 2.879 -3.773) 5.171 12.176 ( -7.846 3.367 -9.372) 12.678 12.284 ( 7.514 -3.636 -7.924) 11.510 12.421 ( 0.414 0.467 -8.294) 8.318 13.699 ( -1.689 -3.944 11.563) 12.333 13.983 ( -1.349 3.531 9.894) 10.591 14.209 ( 0.408 -6.000 3.150) 6.788 14.452 ( -1.508 3.264 -2.212) 4.221 14.546 ( 1.559 -0.589 -5.507) 5.754 14.727 ( 0.385 0.989 -14.408) 14.447 17.260 ( -1.370 1.552 2.014) 2.888 17.392 ( 0.642 -3.753 -3.053) 4.880 17.741 ( 1.650 5.233 0.719) 5.534 17.835 ( 4.920 7.927 -1.595) 9.465 18.221 ( -5.556 -3.258 5.475) 8.453 18.387 ( 2.141 -8.951 0.497) 9.217 18.690 ( -2.089 5.229 -9.440) 10.992 18.826 ( 1.348 -0.858 -11.272) 11.385 19.905 ( -0.045 -0.601 -8.544) 8.565 20.033 ( 0.171 0.639 -4.508) 4.556 22.680 ( 0.260 0.111 9.850) 9.854 22.695 ( -0.756 -0.897 9.252) 9.326 24.741 ( -0.553 1.653 14.571) 14.675 24.821 ( 1.419 -0.761 11.710) 11.821 25.127 ( -0.042 0.597 7.879) 7.902 25.141 ( 0.054 0.231 7.102) 7.106 25.363 ( -0.365 -0.721 32.825) 32.835 26.567 ( 1.275 1.717 3.389) 4.007 27.117 ( -1.191 -0.452 -0.121) 1.279 27.154 ( -0.126 -1.449 -0.852) 1.686 35.733 ( 0.081 1.123 -0.501) 1.232 36.027 ( 4.738 5.840 -8.831) 11.599 36.286 ( -4.095 -5.730 -15.436) 16.967 36.527 ( -0.239 -0.422 -21.202) 21.207 109.249 ( -0.004 -0.007 2.576) 2.576 109.463 ( -0.012 -0.021 -3.061) 3.061 109.513 ( -0.017 0.078 -0.785) 0.789 109.516 ( 0.058 -0.019 -0.902) 0.904 109.580 ( -0.026 0.046 -2.372) 2.373 109.583 ( 0.032 -0.027 -2.442) 2.443 ======================= Grid point 268 (55/72) ======================= q-point: (-0.50 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.985 ( -13.133 1.367 13.833) 19.123 5.285 ( 4.022 4.620 8.037) 10.105 5.413 ( -18.959 -8.072 20.773) 29.260 5.495 ( 0.001 5.661 16.284) 17.240 5.633 ( 3.182 -2.085 13.869) 14.381 6.176 ( -5.402 2.343 12.756) 14.050 6.254 ( 5.165 -2.230 4.863) 7.436 6.415 ( 3.010 7.643 2.555) 8.602 6.515 ( 3.763 -12.366 5.447) 14.027 6.790 ( -1.061 -2.219 2.452) 3.473 6.943 ( 2.938 1.569 2.434) 4.125 7.141 ( -1.512 -0.923 -2.549) 3.104 7.218 ( -7.632 -2.312 -5.393) 9.627 7.372 ( -2.096 3.369 0.317) 3.980 7.496 ( 2.486 0.211 -17.139) 17.320 7.789 ( -0.647 4.809 -21.444) 21.986 7.984 ( 2.152 5.772 -18.225) 19.237 8.180 ( -1.105 -8.521 -17.650) 19.631 8.648 ( -4.520 -0.359 5.204) 6.902 8.760 ( 1.866 1.486 14.027) 14.229 8.820 ( 4.257 -1.719 9.967) 10.973 8.927 ( 2.064 1.978 -5.800) 6.467 9.155 ( -12.922 -3.483 7.183) 15.188 9.494 ( 10.687 8.084 10.380) 16.950 9.545 ( 0.149 0.847 6.126) 6.186 9.735 ( 6.237 1.248 0.096) 6.361 9.850 ( 7.324 2.310 14.441) 16.356 10.040 ( -3.014 -5.591 5.571) 8.449 10.086 ( 5.259 0.093 10.497) 11.741 10.210 ( 4.033 3.236 13.026) 14.015 10.255 ( 2.258 -6.557 6.967) 9.830 10.503 ( 6.525 0.043 0.379) 6.537 10.714 ( -1.319 -0.149 23.934) 23.971 10.846 ( 1.147 2.282 13.473) 13.713 10.942 ( 2.672 -6.096 15.306) 16.691 11.211 ( -3.398 2.919 14.452) 15.131 11.525 ( -6.213 -1.828 -6.333) 9.058 11.661 ( -1.945 0.064 -7.552) 7.798 11.728 ( -1.172 1.239 -4.489) 4.802 12.107 ( -2.416 6.097 -7.381) 9.874 12.334 ( 1.864 -5.415 -9.727) 11.288 12.417 ( -0.853 0.164 -8.062) 8.109 13.702 ( 4.540 -0.626 11.465) 12.347 13.977 ( -2.746 3.046 9.902) 10.717 14.212 ( 5.066 -3.346 3.369) 6.943 14.454 ( -1.925 2.976 -2.461) 4.315 14.544 ( -0.426 -1.676 -5.357) 5.629 14.727 ( -1.021 0.149 -14.431) 14.468 17.259 ( -0.690 1.982 1.866) 2.808 17.390 ( 2.740 -2.368 -2.620) 4.470 17.757 ( -3.670 0.957 -0.760) 3.868 17.819 ( -10.652 -0.070 -0.068) 10.652 18.242 ( 6.325 3.981 4.865) 8.917 18.361 ( 5.042 -6.752 0.763) 8.461 18.704 ( -2.418 4.084 -9.537) 10.653 18.821 ( -0.227 -1.713 -11.161) 11.294 19.905 ( 0.536 -0.258 -8.541) 8.562 20.033 ( -0.635 0.169 -4.508) 4.556 22.680 ( -0.242 -0.198 9.826) 9.831 22.694 ( 1.170 0.235 9.278) 9.354 24.741 ( -1.179 1.299 14.581) 14.686 24.822 ( -0.010 -1.611 11.680) 11.790 25.127 ( -0.516 0.347 7.849) 7.874 25.140 ( -0.232 0.069 7.191) 7.196 25.363 ( 0.816 -0.049 32.785) 32.795 26.567 ( -2.125 -0.246 3.391) 4.010 27.117 ( 0.984 0.804 -0.135) 1.278 27.154 ( 1.321 -0.614 -0.841) 1.682 35.733 ( -1.008 0.490 -0.503) 1.228 36.027 ( -7.430 -1.179 -8.826) 11.597 36.286 ( 7.011 0.678 -15.440) 16.971 36.527 ( 0.483 -0.003 -21.201) 21.206 109.249 ( 0.008 0.000 2.576) 2.576 109.463 ( 0.024 0.000 -3.061) 3.061 109.513 ( -0.059 0.054 -0.785) 0.789 109.516 ( -0.013 -0.060 -0.901) 0.903 109.580 ( -0.027 0.046 -2.373) 2.373 109.583 ( 0.007 -0.041 -2.442) 2.442 ======================= Grid point 273 (56/72) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.194 ( -2.620 -5.240 6.468) 8.727 5.194 ( 2.620 5.240 6.468) 8.727 5.585 ( -0.000 0.000 17.947) 17.947 5.590 ( -2.801 -5.602 18.051) 19.107 5.590 ( 2.801 5.602 18.051) 19.107 6.070 ( -0.000 0.000 20.728) 20.728 6.255 ( 0.000 0.000 20.255) 20.255 6.430 ( -1.641 -3.283 -4.149) 5.539 6.430 ( 1.641 3.283 -4.149) 5.539 6.847 ( -2.319 -4.638 0.862) 5.256 6.847 ( 2.319 4.638 0.862) 5.256 7.131 ( 0.000 -0.000 -4.659) 4.659 7.380 ( -3.741 -7.481 -10.720) 13.597 7.380 ( 3.741 7.481 -10.720) 13.597 7.409 ( -0.000 0.000 0.617) 0.617 7.957 ( -2.726 -5.451 -17.089) 18.144 7.957 ( 2.726 5.451 -17.089) 18.144 8.088 ( -0.000 -0.000 -15.910) 15.910 8.675 ( 0.000 0.000 -5.203) 5.203 8.757 ( -0.419 -0.839 13.092) 13.125 8.757 ( 0.419 0.839 13.092) 13.125 8.912 ( -0.000 -0.000 -9.271) 9.271 9.404 ( -4.569 -9.138 12.524) 16.162 9.404 ( 4.569 9.138 12.524) 16.162 9.621 ( -2.697 -5.393 0.281) 6.036 9.621 ( 2.697 5.393 0.281) 6.036 9.662 ( -0.000 -0.000 20.467) 20.467 10.037 ( -0.878 -1.756 4.848) 5.230 10.037 ( 0.878 1.756 4.848) 5.230 10.138 ( -0.000 -0.000 12.711) 12.711 10.350 ( -3.166 -6.331 6.557) 9.649 10.350 ( 3.166 6.331 6.557) 9.649 10.731 ( -0.000 -0.000 25.085) 25.085 10.862 ( -1.066 -2.133 14.012) 14.214 10.862 ( 1.066 2.133 14.012) 14.214 11.262 ( -0.000 -0.000 16.434) 16.434 11.605 ( -1.367 -2.735 -9.708) 10.178 11.605 ( 1.367 2.735 -9.708) 10.178 11.808 ( -0.000 -0.000 -2.628) 2.628 12.220 ( -1.720 -3.441 -9.317) 10.080 12.220 ( 1.720 3.441 -9.317) 10.080 12.420 ( -0.000 -0.000 -7.208) 7.208 13.654 ( -0.000 -0.000 12.122) 12.122 14.083 ( -2.530 -5.060 7.121) 9.095 14.083 ( 2.530 5.060 7.121) 9.095 14.514 ( -1.031 -2.062 -3.720) 4.376 14.514 ( 1.031 2.062 -3.720) 4.376 14.739 ( -0.000 -0.000 -15.244) 15.244 17.313 ( -1.480 -2.961 -0.647) 3.373 17.313 ( 1.480 2.961 -0.647) 3.373 17.806 ( -0.000 -0.000 -0.062) 0.062 17.958 ( 0.000 -0.000 -2.223) 2.223 18.215 ( -1.780 -3.561 4.421) 5.949 18.215 ( 1.780 3.561 4.421) 5.949 18.784 ( -1.361 -2.722 -10.797) 11.218 18.784 ( 1.361 2.722 -10.797) 11.218 19.897 ( -0.000 -0.000 -8.171) 8.171 20.040 ( -0.000 -0.000 -4.836) 4.836 22.683 ( -0.094 -0.189 9.725) 9.727 22.683 ( 0.094 0.189 9.725) 9.727 24.786 ( -0.999 -1.998 12.976) 13.167 24.786 ( 0.999 1.998 12.976) 13.167 25.140 ( -0.174 -0.347 7.219) 7.229 25.140 ( 0.174 0.347 7.219) 7.229 25.353 ( 0.000 0.000 33.586) 33.586 26.586 ( -0.000 -0.000 3.502) 3.502 27.125 ( -0.485 -0.970 -0.491) 1.191 27.125 ( 0.485 0.970 -0.491) 1.191 35.748 ( -0.000 -0.000 -0.919) 0.919 36.156 ( -2.767 -5.534 -12.082) 13.574 36.156 ( 2.767 5.534 -12.082) 13.574 36.521 ( -0.000 -0.000 -21.459) 21.459 109.249 ( -0.000 -0.000 2.576) 2.576 109.463 ( -0.000 -0.000 -3.056) 3.056 109.515 ( -0.040 -0.080 -0.854) 0.859 109.515 ( 0.040 0.080 -0.854) 0.859 109.582 ( -0.030 -0.060 -2.410) 2.411 109.582 ( 0.030 0.060 -2.410) 2.411 ======================= Grid point 301 (57/72) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.936 ( 0.000 -0.000 24.431) 24.431 4.936 ( -0.000 0.000 24.431) 24.431 5.486 ( 0.000 0.000 -2.172) 2.172 5.486 ( 0.000 0.000 -2.172) 2.172 5.731 ( -0.000 0.000 1.656) 1.656 5.741 ( 0.000 -0.000 0.134) 0.134 6.695 ( 0.000 0.000 3.432) 3.432 6.695 ( -0.000 0.000 3.432) 3.432 6.718 ( 0.000 -0.000 15.604) 15.604 6.890 ( -0.000 -0.000 13.686) 13.686 6.953 ( 0.000 -0.000 -2.719) 2.719 6.953 ( 0.000 -0.000 -2.719) 2.719 6.979 ( -0.000 0.000 1.755) 1.755 6.979 ( 0.000 0.000 1.755) 1.755 7.387 ( 0.000 -0.000 -23.255) 23.255 7.387 ( -0.000 0.000 -23.255) 23.255 7.417 ( 0.000 0.000 -14.232) 14.232 7.843 ( 0.000 0.000 -27.804) 27.804 8.691 ( 0.000 0.000 6.577) 6.577 8.691 ( 0.000 -0.000 6.577) 6.577 8.991 ( 0.000 0.000 -7.832) 7.832 8.991 ( -0.000 0.000 -7.832) 7.832 9.247 ( 0.000 0.000 28.460) 28.460 9.824 ( 0.000 -0.000 -0.946) 0.946 10.230 ( 0.000 0.000 3.823) 3.823 10.230 ( -0.000 0.000 3.823) 3.823 10.234 ( -0.000 0.000 9.319) 9.319 10.234 ( 0.000 -0.000 9.319) 9.319 10.528 ( 0.000 0.000 6.249) 6.249 10.775 ( 0.000 -0.000 -3.080) 3.080 10.935 ( 0.000 -0.000 5.053) 5.053 10.935 ( 0.000 -0.000 5.053) 5.053 11.002 ( 0.000 0.000 19.649) 19.649 11.074 ( 0.000 0.000 4.312) 4.312 11.074 ( 0.000 -0.000 4.312) 4.312 11.248 ( 0.000 -0.000 17.224) 17.224 11.321 ( 0.000 0.000 11.772) 11.772 11.321 ( 0.000 0.000 11.772) 11.772 11.831 ( 0.000 0.000 -11.668) 11.668 11.834 ( 0.000 0.000 -12.582) 12.582 11.834 ( 0.000 0.000 -12.582) 12.582 12.084 ( 0.000 -0.000 -12.270) 12.270 14.126 ( 0.000 0.000 8.135) 8.135 14.126 ( -0.000 0.000 8.135) 8.135 14.345 ( -0.000 0.000 -3.840) 3.840 14.345 ( -0.000 -0.000 -3.840) 3.840 14.431 ( 0.000 0.000 -4.038) 4.038 14.489 ( 0.000 -0.000 -6.124) 6.124 17.354 ( 0.000 0.000 1.632) 1.632 17.354 ( 0.000 -0.000 1.632) 1.632 17.427 ( -0.000 -0.000 -3.099) 3.099 17.427 ( -0.000 0.000 -3.099) 3.099 18.479 ( -0.000 0.000 1.867) 1.867 18.479 ( 0.000 -0.000 1.867) 1.867 18.615 ( 0.000 0.000 -5.800) 5.800 18.615 ( 0.000 0.000 -5.800) 5.800 19.803 ( 0.000 0.000 -2.503) 2.503 19.895 ( 0.000 0.000 -5.074) 5.074 22.832 ( 0.000 0.000 5.395) 5.395 22.867 ( 0.000 0.000 2.976) 2.976 24.992 ( 0.000 -0.000 11.420) 11.420 24.992 ( 0.000 0.000 11.420) 11.420 25.208 ( 0.000 0.000 1.027) 1.027 25.208 ( 0.000 0.000 1.027) 1.027 25.921 ( 0.000 0.000 21.605) 21.605 26.407 ( 0.000 0.000 -3.299) 3.299 27.198 ( -0.000 0.000 -0.881) 0.881 27.212 ( 0.000 0.000 -0.904) 0.904 35.746 ( 0.000 0.000 5.742) 5.742 35.746 ( 0.000 0.000 5.742) 5.742 36.187 ( -0.000 0.000 -16.525) 16.525 36.187 ( 0.000 0.000 -16.525) 16.525 109.301 ( 0.000 0.000 2.556) 2.556 109.406 ( 0.000 0.000 -2.840) 2.840 109.504 ( -0.000 0.000 0.053) 0.053 109.504 ( 0.000 -0.000 0.053) 0.053 109.540 ( 0.000 0.000 -1.724) 1.724 109.540 ( 0.000 -0.000 -1.724) 1.724 ======================= Grid point 302 (58/72) ======================= q-point: ( 0.17 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.986 ( 3.631 2.289 20.383) 20.830 5.122 ( 13.964 7.802 21.930) 27.144 5.445 ( -2.665 -1.813 -2.806) 4.273 5.580 ( 5.982 3.932 0.465) 7.173 5.767 ( 3.524 2.452 4.362) 6.120 5.821 ( 6.093 2.945 0.818) 6.817 6.586 ( -6.941 -3.873 6.459) 10.242 6.693 ( -3.489 0.997 10.300) 10.921 6.738 ( 4.823 -1.925 4.809) 7.078 6.891 ( 0.305 0.284 -0.001) 0.417 6.937 ( -0.873 -0.920 1.730) 2.145 6.963 ( -0.962 4.319 1.883) 4.809 7.031 ( 4.721 -1.286 5.554) 7.402 7.094 ( 7.829 5.388 2.485) 9.823 7.354 ( -5.205 2.914 -22.271) 23.056 7.381 ( 1.238 -5.064 -20.256) 20.916 7.517 ( 8.023 4.542 -18.037) 20.256 7.765 ( -4.925 -2.745 -22.371) 23.070 8.681 ( -0.430 0.140 6.876) 6.891 8.768 ( 4.778 2.206 2.113) 5.671 8.962 ( -2.495 -1.588 -6.632) 7.261 8.981 ( -0.406 0.063 -5.840) 5.855 9.274 ( 1.292 0.778 25.471) 25.515 9.836 ( 0.619 0.327 -0.997) 1.218 10.038 ( -9.690 -5.196 9.555) 14.567 10.054 ( -8.074 -6.089 8.657) 13.312 10.222 ( -9.863 -1.400 2.749) 10.334 10.282 ( -2.119 -4.513 -0.454) 5.007 10.381 ( -4.460 -2.450 6.434) 8.203 10.660 ( -8.095 -3.885 -3.911) 9.794 10.797 ( -4.764 -9.365 12.346) 16.212 10.867 ( -10.890 2.426 13.651) 17.630 11.006 ( 2.061 -4.778 11.390) 12.523 11.077 ( 1.731 4.520 9.834) 10.961 11.164 ( 4.603 2.386 1.610) 5.429 11.286 ( 2.463 1.233 4.985) 5.695 11.320 ( 0.060 -0.216 12.311) 12.313 11.393 ( 5.007 3.098 11.451) 12.876 11.716 ( -2.956 -2.030 -7.298) 8.131 11.903 ( 3.428 2.675 -9.343) 10.305 12.000 ( 6.566 3.485 -14.397) 16.203 12.106 ( 1.724 0.921 -12.229) 12.385 14.088 ( -3.077 -1.875 8.289) 9.038 14.133 ( 0.319 0.304 8.367) 8.379 14.351 ( 0.555 0.073 -3.307) 3.354 14.358 ( 0.423 0.464 -4.771) 4.812 14.390 ( -1.954 -1.125 -2.072) 3.062 14.490 ( 0.030 0.019 -6.866) 6.866 17.338 ( -1.267 -0.633 1.748) 2.249 17.411 ( -0.993 -0.849 -2.877) 3.160 17.451 ( 7.117 4.304 1.283) 8.416 17.503 ( 5.589 3.206 -2.331) 6.852 18.457 ( -1.772 -1.263 2.049) 2.989 18.480 ( -0.103 0.298 1.270) 1.308 18.577 ( -2.659 -1.740 -5.342) 6.216 18.622 ( 0.520 0.390 -6.262) 6.296 19.806 ( 0.196 0.114 -2.261) 2.273 19.904 ( 0.670 0.386 -5.167) 5.225 22.831 ( -0.093 -0.054 5.331) 5.333 22.858 ( -0.607 -0.350 3.410) 3.481 24.992 ( -0.034 -0.010 11.424) 11.425 25.006 ( 1.022 0.579 10.847) 10.911 25.209 ( 0.133 0.065 1.063) 1.073 25.210 ( 0.170 0.111 1.036) 1.055 25.926 ( 0.302 0.174 22.342) 22.345 26.439 ( 2.408 1.390 -3.846) 4.746 27.184 ( -1.096 -0.629 -0.807) 1.499 27.191 ( -1.511 -0.876 -0.664) 1.868 35.751 ( 0.354 0.203 5.451) 5.466 35.776 ( 2.363 1.366 4.060) 4.892 36.161 ( -2.078 -1.200 -15.329) 15.516 36.182 ( -0.428 -0.247 -16.313) 16.320 109.301 ( -0.012 -0.007 2.555) 2.555 109.406 ( -0.024 -0.014 -2.833) 2.833 109.504 ( 0.007 0.004 0.049) 0.050 109.505 ( 0.052 0.030 0.029) 0.066 109.540 ( -0.009 -0.005 -1.716) 1.716 109.540 ( 0.030 0.017 -1.730) 1.730 ======================= Grid point 303 (59/72) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.092 ( 3.879 3.117 11.493) 12.524 5.366 ( -2.291 -2.715 -1.524) 3.865 5.521 ( 16.138 7.565 16.513) 24.297 5.711 ( 3.560 3.575 8.602) 9.972 5.914 ( 3.521 8.600 5.900) 11.008 6.014 ( 11.736 0.905 -2.462) 12.026 6.397 ( -8.758 -3.970 9.383) 13.435 6.571 ( -5.683 -4.689 9.317) 11.878 6.810 ( 5.764 -5.041 4.513) 8.888 6.909 ( -2.337 4.588 4.471) 6.820 6.987 ( 2.416 5.654 -2.218) 6.537 7.037 ( 6.088 2.529 -0.307) 6.600 7.089 ( 3.599 -0.368 1.367) 3.868 7.262 ( -3.748 5.251 -7.989) 10.268 7.283 ( -2.083 0.470 -10.956) 11.162 7.368 ( 4.286 -0.541 -10.449) 11.307 7.580 ( -2.380 -6.651 -16.733) 18.163 7.802 ( 7.966 5.782 -18.012) 20.526 8.711 ( 3.018 2.001 6.418) 7.369 8.835 ( 0.487 -0.799 -4.192) 4.295 8.856 ( -4.779 -3.508 -3.750) 7.015 8.976 ( -1.787 0.089 -6.773) 7.006 9.286 ( 0.769 0.453 22.543) 22.560 9.771 ( -8.700 -6.563 7.843) 13.427 9.798 ( -7.226 -4.322 -4.196) 9.408 9.871 ( -16.065 -0.061 7.058) 17.547 9.945 ( 1.451 -7.382 6.044) 9.650 10.175 ( -2.980 1.242 -0.265) 3.240 10.356 ( -0.099 -0.756 4.505) 4.569 10.492 ( -4.096 -3.604 -3.196) 6.323 10.609 ( -4.754 -7.327 19.126) 21.026 10.677 ( -9.575 -0.122 14.132) 17.070 11.001 ( 0.983 -1.796 9.189) 9.414 11.172 ( 2.253 4.584 10.185) 11.394 11.250 ( 2.501 0.819 1.620) 3.091 11.301 ( -0.994 -0.495 15.382) 15.422 11.367 ( 4.033 0.814 -6.495) 7.688 11.533 ( 5.291 3.832 6.415) 9.155 11.661 ( -1.114 -2.132 -1.270) 2.720 11.940 ( -1.902 1.073 -5.973) 6.360 12.123 ( 3.445 1.706 -15.121) 15.602 12.162 ( 2.715 0.830 -11.978) 12.310 13.991 ( -3.758 -2.361 10.020) 10.958 14.137 ( -0.202 0.213 8.859) 8.864 14.328 ( -0.966 -1.024 1.131) 1.806 14.367 ( 0.480 0.608 -2.335) 2.460 14.412 ( 2.040 1.150 -7.537) 7.892 14.486 ( -0.491 -0.271 -7.718) 7.738 17.302 ( -1.486 -0.686 1.989) 2.576 17.380 ( -1.098 -0.803 -2.638) 2.968 17.654 ( 6.810 3.604 0.131) 7.706 17.665 ( 7.634 4.697 -0.651) 8.987 18.381 ( -3.847 -2.696 3.216) 5.693 18.479 ( -1.925 2.720 -0.091) 3.334 18.507 ( -0.730 -3.928 -4.258) 5.839 18.640 ( 0.699 0.589 -7.404) 7.460 19.810 ( 0.057 0.038 -1.786) 1.787 19.921 ( 0.543 0.309 -5.372) 5.408 22.829 ( -0.039 -0.028 5.165) 5.165 22.842 ( -0.638 -0.362 4.268) 4.331 24.991 ( -0.050 -0.001 11.430) 11.430 25.034 ( 1.047 0.568 9.697) 9.770 25.213 ( 0.161 0.064 0.912) 0.928 25.215 ( 0.167 0.135 1.239) 1.257 25.934 ( 0.288 0.166 23.916) 23.918 26.508 ( 2.704 1.559 -5.101) 5.980 27.140 ( -1.952 -1.113 0.115) 2.249 27.160 ( -0.977 -0.577 -0.824) 1.403 35.761 ( 0.377 0.213 4.852) 4.871 35.854 ( 3.640 2.108 -0.121) 4.208 36.091 ( -3.365 -1.946 -12.101) 12.710 36.170 ( -0.451 -0.259 -15.873) 15.881 109.300 ( -0.012 -0.007 2.553) 2.553 109.405 ( -0.023 -0.013 -2.818) 2.818 109.505 ( 0.008 0.004 0.041) 0.042 109.506 ( 0.051 0.030 -0.019) 0.062 109.540 ( -0.009 -0.005 -1.699) 1.699 109.541 ( 0.029 0.017 -1.740) 1.740 ======================= Grid point 304 (60/72) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.158 ( 0.000 0.000 5.850) 5.850 5.317 ( 0.000 -0.000 0.836) 0.836 5.753 ( 0.000 -0.000 13.600) 13.600 5.762 ( -0.000 0.000 11.155) 11.155 6.040 ( -0.000 0.000 -3.789) 3.789 6.144 ( -0.000 -0.000 6.343) 6.343 6.241 ( 0.000 0.000 10.064) 10.064 6.477 ( -0.000 0.000 8.716) 8.716 6.833 ( -0.000 0.000 8.862) 8.862 6.916 ( 0.000 -0.000 0.477) 0.477 7.039 ( 0.000 0.000 4.601) 4.601 7.121 ( -0.000 0.000 -17.358) 17.358 7.195 ( 0.000 -0.000 3.620) 3.620 7.226 ( 0.000 0.000 -14.617) 14.617 7.249 ( -0.000 -0.000 1.133) 1.133 7.364 ( -0.000 -0.000 -4.408) 4.408 7.544 ( -0.000 0.000 -12.666) 12.666 7.925 ( 0.000 -0.000 -17.268) 17.268 8.761 ( 0.000 -0.000 -3.658) 3.658 8.793 ( -0.000 0.000 -0.946) 0.946 8.869 ( -0.000 -0.000 0.101) 0.101 8.875 ( 0.000 0.000 -3.617) 3.617 9.385 ( 0.000 0.000 10.959) 10.959 9.517 ( -0.000 0.000 6.220) 6.220 9.654 ( 0.000 0.000 5.851) 5.851 9.741 ( 0.000 -0.000 3.465) 3.465 9.965 ( 0.000 0.000 5.380) 5.380 10.178 ( -0.000 -0.000 -0.634) 0.634 10.353 ( 0.000 0.000 5.109) 5.109 10.439 ( 0.000 -0.000 -1.001) 1.001 10.508 ( 0.000 0.000 18.257) 18.257 10.571 ( -0.000 0.000 15.292) 15.292 11.001 ( 0.000 0.000 9.003) 9.003 11.234 ( 0.000 -0.000 1.316) 1.316 11.265 ( 0.000 0.000 18.616) 18.616 11.285 ( 0.000 -0.000 8.005) 8.005 11.421 ( 0.000 0.000 -11.957) 11.957 11.624 ( 0.000 -0.000 1.536) 1.536 11.631 ( -0.000 0.000 3.233) 3.233 11.908 ( 0.000 0.000 -3.180) 3.180 12.163 ( 0.000 -0.000 -15.635) 15.635 12.196 ( -0.000 0.000 -11.555) 11.555 13.939 ( 0.000 0.000 11.545) 11.545 14.135 ( 0.000 0.000 9.126) 9.126 14.315 ( 0.000 0.000 2.149) 2.149 14.376 ( 0.000 -0.000 -1.938) 1.938 14.454 ( -0.000 -0.000 -12.478) 12.478 14.465 ( 0.000 0.000 -4.458) 4.458 17.282 ( 0.000 0.000 2.119) 2.119 17.364 ( 0.000 0.000 -2.581) 2.581 17.740 ( 0.000 0.000 0.732) 0.732 17.789 ( 0.000 0.000 -1.772) 1.772 18.312 ( -0.000 -0.000 5.117) 5.117 18.462 ( -0.000 0.000 -4.949) 4.949 18.489 ( 0.000 0.000 0.133) 0.133 18.651 ( 0.000 0.000 -8.102) 8.102 19.810 ( 0.000 0.000 -1.550) 1.550 19.927 ( 0.000 0.000 -5.485) 5.485 22.830 ( -0.000 -0.000 4.905) 4.905 22.831 ( 0.000 0.000 4.850) 4.850 24.991 ( 0.000 0.000 11.430) 11.430 25.048 ( 0.000 0.000 9.115) 9.115 25.215 ( 0.000 0.000 0.723) 0.723 25.217 ( 0.000 0.000 1.437) 1.437 25.937 ( -0.000 -0.000 24.758) 24.758 26.546 ( 0.000 0.000 -5.880) 5.880 27.112 ( 0.000 0.000 0.668) 0.668 27.147 ( 0.000 0.000 -0.860) 0.860 35.766 ( 0.000 0.000 4.543) 4.543 35.921 ( 0.000 0.000 -3.559) 3.559 36.028 ( 0.000 0.000 -9.130) 9.130 36.163 ( 0.000 0.000 -15.644) 15.644 109.300 ( 0.000 0.000 2.552) 2.552 109.405 ( 0.000 0.000 -2.811) 2.811 109.505 ( 0.000 0.000 0.038) 0.038 109.507 ( 0.000 0.000 -0.042) 0.042 109.539 ( 0.000 0.000 -1.690) 1.690 109.542 ( 0.000 0.000 -1.745) 1.745 ======================= Grid point 309 (61/72) ======================= q-point: ( 0.17 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.077 ( 3.748 5.120 13.619) 15.024 5.371 ( 0.734 5.565 6.851) 8.857 5.416 ( 5.126 8.340 9.400) 13.572 5.717 ( 4.628 6.529 4.301) 9.086 5.817 ( 5.030 3.377 8.021) 10.052 5.981 ( 3.574 10.788 -1.044) 11.412 6.455 ( -3.471 -7.953 6.642) 10.928 6.643 ( -1.924 -4.333 9.746) 10.838 6.735 ( -7.315 -0.148 5.250) 9.005 6.922 ( 4.592 0.382 0.532) 4.638 6.928 ( 3.386 3.643 0.693) 5.021 7.010 ( 2.393 1.019 3.578) 4.423 7.112 ( -1.138 4.738 3.121) 5.787 7.220 ( 6.014 6.285 -1.549) 8.835 7.245 ( -0.024 -3.760 -15.442) 15.893 7.472 ( 2.822 -0.508 -19.899) 20.104 7.608 ( -5.852 8.834 -15.516) 18.789 7.700 ( 3.970 -2.335 -18.823) 19.378 8.694 ( 1.393 1.083 5.941) 6.197 8.817 ( -1.071 1.253 -2.498) 2.993 8.887 ( -2.968 -4.908 -4.628) 7.370 8.992 ( 0.884 -0.016 -5.990) 6.055 9.287 ( 0.366 0.435 23.803) 23.810 9.796 ( -3.070 -6.483 1.467) 7.321 9.828 ( -7.815 -10.246 6.630) 14.492 9.923 ( -1.693 -5.132 3.354) 6.360 10.126 ( 0.503 -3.907 4.637) 6.084 10.226 ( -5.854 -4.343 2.262) 7.632 10.284 ( -0.695 -5.639 3.437) 6.641 10.448 ( -7.869 -9.806 -0.759) 12.596 10.650 ( -5.052 -5.398 17.126) 18.654 10.790 ( -1.034 -8.818 11.807) 14.773 11.017 ( -4.024 5.379 10.218) 12.229 11.086 ( 5.068 -1.936 9.555) 10.987 11.256 ( 2.325 3.744 3.198) 5.445 11.309 ( 0.457 -0.427 10.717) 10.735 11.337 ( -0.279 3.142 -0.779) 3.250 11.498 ( 3.798 5.599 7.181) 9.866 11.671 ( -1.672 -1.115 -2.327) 3.074 11.989 ( 4.707 2.272 -7.788) 9.379 12.057 ( -0.916 2.069 -12.698) 12.898 12.149 ( 1.299 2.936 -13.746) 14.116 14.011 ( -2.816 -4.578 9.546) 10.955 14.148 ( 0.809 0.875 8.591) 8.673 14.322 ( -1.552 -2.108 1.127) 2.850 14.385 ( 1.942 0.704 -4.930) 5.345 14.387 ( -0.241 1.922 -5.076) 5.433 14.488 ( -0.138 -0.256 -7.596) 7.601 17.313 ( -0.647 -1.469 1.526) 2.215 17.379 ( -1.323 -1.926 -2.376) 3.333 17.609 ( 5.319 9.512 0.623) 10.916 17.624 ( 4.356 7.271 -1.075) 8.544 18.415 ( -2.600 -2.610 2.627) 4.525 18.449 ( -0.497 -4.040 0.475) 4.098 18.549 ( -0.857 0.203 -4.745) 4.826 18.628 ( 0.372 0.201 -6.959) 6.972 19.809 ( 0.032 0.048 -1.881) 1.882 19.917 ( 0.389 0.680 -5.338) 5.395 22.829 ( -0.054 -0.087 5.222) 5.223 22.846 ( -0.398 -0.696 4.042) 4.121 24.995 ( 0.156 0.212 11.293) 11.296 25.023 ( 0.453 0.852 10.118) 10.164 25.213 ( 0.108 0.251 1.168) 1.200 25.214 ( 0.178 0.232 0.971) 1.014 25.932 ( 0.189 0.328 23.511) 23.514 26.490 ( 1.711 2.965 -4.735) 5.843 27.157 ( -1.093 -1.951 -0.201) 2.245 27.163 ( -0.772 -1.281 -0.743) 1.670 35.759 ( 0.303 0.532 4.916) 4.954 35.829 ( 1.969 3.401 1.210) 4.112 36.114 ( -1.797 -3.108 -13.108) 13.591 36.172 ( -0.340 -0.591 -15.983) 15.997 109.300 ( -0.008 -0.014 2.554) 2.554 109.405 ( -0.016 -0.027 -2.822) 2.822 109.505 ( 0.012 0.021 0.039) 0.045 109.506 ( 0.027 0.046 -0.002) 0.054 109.540 ( 0.001 0.002 -1.707) 1.707 109.541 ( 0.014 0.024 -1.734) 1.734 ======================= Grid point 310 (62/72) ======================= q-point: ( 0.33 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.187 ( 1.000 4.578 5.848) 7.494 5.325 ( -1.296 -1.273 0.517) 1.889 5.676 ( 5.337 8.369 14.005) 17.166 5.830 ( 1.767 5.307 9.920) 11.389 6.010 ( 6.180 -2.262 5.257) 8.423 6.130 ( 2.458 9.733 -2.090) 10.254 6.301 ( -6.937 -2.843 6.986) 10.248 6.481 ( -2.169 -4.575 5.076) 7.170 6.721 ( 3.148 -2.762 10.943) 11.717 6.969 ( 0.969 -2.539 7.608) 8.079 6.989 ( 1.397 3.472 -0.502) 3.776 7.026 ( -0.859 -2.816 0.295) 2.959 7.221 ( 6.607 3.985 0.301) 7.722 7.241 ( -1.605 1.199 -7.683) 7.939 7.358 ( -1.386 -1.300 -4.398) 4.791 7.459 ( 1.573 1.657 -14.301) 14.483 7.534 ( -8.042 10.286 -14.999) 19.886 7.834 ( 7.509 -2.741 -18.197) 19.876 8.669 ( -0.041 -6.339 -1.762) 6.580 8.776 ( -1.033 -3.219 -6.694) 7.499 8.862 ( 2.519 3.335 0.960) 4.288 8.948 ( -4.221 -2.333 -0.087) 4.824 9.348 ( 3.892 6.139 12.441) 14.409 9.650 ( -4.342 -5.667 -0.998) 7.209 9.666 ( -4.915 -2.732 5.861) 8.122 9.812 ( -6.863 -3.488 4.787) 9.066 9.956 ( -4.524 3.236 10.659) 12.023 10.232 ( -0.116 0.391 2.028) 2.068 10.261 ( 0.170 -7.814 4.011) 8.785 10.282 ( 7.470 -7.266 2.259) 10.663 10.539 ( -3.263 -1.446 16.331) 16.717 10.643 ( -4.688 -3.088 11.713) 12.988 11.017 ( -0.964 2.663 9.079) 9.511 11.151 ( 3.906 -3.929 6.322) 8.405 11.269 ( -0.498 -0.765 24.920) 24.936 11.336 ( -1.304 3.428 -5.097) 6.280 11.387 ( 3.051 1.082 -9.842) 10.361 11.568 ( 0.786 -2.130 4.042) 4.635 11.688 ( 0.918 5.886 1.881) 6.247 11.993 ( -5.721 2.384 -7.197) 9.497 12.100 ( 4.965 -2.814 -9.974) 11.491 12.190 ( 0.638 1.099 -14.805) 14.860 13.929 ( -1.025 -2.644 11.806) 12.141 14.167 ( -0.885 2.287 8.408) 8.758 14.284 ( 0.474 -2.586 4.081) 4.854 14.401 ( -0.716 2.026 -4.521) 5.005 14.434 ( 2.095 0.819 -8.466) 8.760 14.474 ( -0.855 -0.935 -7.468) 7.575 17.289 ( -0.751 -0.300 1.134) 1.393 17.342 ( 0.199 -2.328 -2.011) 3.083 17.755 ( 1.871 4.991 0.851) 5.398 17.805 ( 3.247 7.402 -1.461) 8.214 18.321 ( -2.851 -2.572 4.591) 5.985 18.392 ( 0.740 -5.931 0.261) 5.982 18.550 ( -1.306 3.157 -4.795) 5.887 18.637 ( 0.791 -0.861 -7.887) 7.973 19.808 ( 0.030 -0.172 -1.467) 1.477 19.928 ( 0.150 0.330 -5.556) 5.568 22.828 ( 0.062 -0.013 5.050) 5.051 22.833 ( -0.287 -0.356 4.694) 4.716 24.999 ( -0.287 0.736 11.039) 11.067 25.036 ( 0.664 -0.411 9.496) 9.528 25.217 ( 0.015 0.293 1.022) 1.063 25.219 ( 0.039 0.237 1.120) 1.146 25.937 ( 0.098 0.134 24.768) 24.769 26.544 ( 1.005 1.510 -5.763) 6.042 27.120 ( -0.985 -0.587 0.335) 1.195 27.140 ( -0.092 -1.101 -0.626) 1.270 35.769 ( 0.053 0.487 4.312) 4.339 35.909 ( 2.408 2.939 -2.966) 4.819 36.038 ( -2.296 -2.852 -9.495) 10.176 36.161 ( -0.097 -0.466 -15.635) 15.642 109.300 ( -0.004 -0.007 2.552) 2.552 109.405 ( -0.008 -0.013 -2.811) 2.811 109.505 ( -0.009 0.039 0.025) 0.047 109.507 ( 0.029 -0.009 -0.029) 0.042 109.540 ( -0.013 0.029 -1.700) 1.700 109.541 ( 0.020 -0.013 -1.736) 1.736 ======================= Grid point 311 (63/72) ======================= q-point: (-0.50 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.173 ( -4.968 1.651 6.676) 8.483 5.340 ( 2.443 0.196 -0.709) 2.552 5.726 ( -9.066 -2.137 10.931) 14.361 5.809 ( -6.524 3.014 11.407) 13.482 5.918 ( -4.601 -3.134 11.275) 12.574 6.186 ( -5.711 -0.890 -6.615) 8.784 6.289 ( 4.891 4.213 5.421) 8.429 6.530 ( 6.304 0.758 5.935) 8.692 6.726 ( 3.503 -6.549 12.528) 14.564 6.934 ( -1.184 -0.231 8.374) 8.461 7.005 ( -0.180 0.388 2.351) 2.390 7.043 ( -1.778 -2.058 -3.018) 4.062 7.133 ( -1.220 -0.148 -6.522) 6.637 7.282 ( -7.587 0.996 -0.804) 7.694 7.341 ( 0.011 3.000 -6.000) 6.708 7.416 ( -3.347 1.058 -11.973) 12.477 7.611 ( 1.593 7.821 -18.077) 19.761 7.829 ( -2.490 -8.727 -16.905) 19.187 8.678 ( 6.120 -3.832 -1.348) 7.345 8.791 ( 4.367 -1.460 -6.789) 8.204 8.841 ( -4.127 1.176 1.905) 4.695 8.953 ( 2.852 1.982 -1.197) 3.673 9.359 ( -8.121 -0.974 12.603) 15.025 9.612 ( 9.079 5.044 0.497) 10.398 9.681 ( 2.408 -0.553 7.551) 7.945 9.773 ( 4.802 5.095 4.505) 8.325 10.035 ( 4.404 6.410 5.182) 9.346 10.165 ( -4.184 -1.183 3.068) 5.322 10.240 ( 5.278 -8.774 4.912) 11.356 10.342 ( 6.019 -5.634 2.089) 8.505 10.536 ( 3.370 1.899 17.094) 17.526 10.638 ( 3.653 2.911 12.301) 13.158 11.040 ( 0.002 3.494 8.536) 9.224 11.121 ( -0.736 -6.173 7.883) 10.039 11.276 ( 1.425 -0.414 22.722) 22.771 11.324 ( -2.978 2.325 -4.608) 5.959 11.403 ( -1.426 -1.696 -9.917) 10.161 11.562 ( 0.746 -1.405 4.085) 4.384 11.703 ( -4.410 1.418 1.414) 4.843 11.963 ( -0.856 5.422 -5.300) 7.630 12.113 ( 0.560 -4.273 -11.896) 12.652 12.195 ( -0.887 -0.251 -14.149) 14.179 13.930 ( 2.911 -0.477 11.736) 12.101 14.164 ( -1.732 1.938 8.670) 9.051 14.287 ( 2.199 -1.742 3.820) 4.740 14.400 ( -1.514 1.635 -4.504) 5.025 14.434 ( -1.748 -1.374 -8.386) 8.676 14.473 ( 1.245 0.288 -7.495) 7.603 17.287 ( 0.525 0.498 1.150) 1.359 17.343 ( 2.017 -1.330 -2.012) 3.145 17.756 ( -5.151 0.846 0.629) 5.258 17.804 ( -8.106 0.900 -1.209) 8.245 18.328 ( 4.085 1.601 3.780) 5.792 18.380 ( 3.774 -3.711 1.317) 5.455 18.557 ( -1.423 2.466 -5.289) 6.007 18.635 ( 0.224 -1.171 -7.680) 7.772 19.808 ( 0.130 -0.110 -1.464) 1.474 19.928 ( -0.357 0.034 -5.557) 5.569 22.828 ( -0.025 -0.070 5.039) 5.040 22.833 ( 0.457 0.081 4.705) 4.728 24.999 ( -0.513 0.612 11.045) 11.074 25.037 ( 0.049 -0.779 9.489) 9.521 25.218 ( -0.239 0.145 0.940) 0.980 25.219 ( -0.254 0.076 1.203) 1.232 25.937 ( -0.165 -0.019 24.768) 24.768 26.544 ( -1.809 -0.116 -5.763) 6.042 27.120 ( 0.990 0.556 0.338) 1.185 27.141 ( 1.009 -0.468 -0.628) 1.277 35.769 ( -0.445 0.197 4.311) 4.338 35.909 ( -3.751 -0.613 -2.964) 4.820 36.038 ( 3.618 0.560 -9.495) 10.177 36.161 ( 0.451 -0.148 -15.635) 15.642 109.300 ( 0.008 0.000 2.552) 2.552 109.405 ( 0.015 0.000 -2.811) 2.811 109.505 ( -0.029 0.027 0.025) 0.047 109.507 ( -0.007 -0.030 -0.028) 0.042 109.540 ( -0.018 0.026 -1.700) 1.700 109.541 ( 0.001 -0.023 -1.736) 1.736 ======================= Grid point 316 (64/72) ======================= q-point: ( 0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.275 ( -1.699 -3.398 2.523) 4.560 5.275 ( 1.699 3.398 2.523) 4.560 5.853 ( -2.235 -4.469 7.061) 8.650 5.853 ( 2.235 4.469 7.061) 8.650 5.948 ( 0.000 -0.000 17.878) 17.878 6.305 ( -0.982 -1.963 -5.233) 5.675 6.305 ( 0.981 1.963 -5.233) 5.675 6.316 ( 0.000 0.000 4.629) 4.629 6.715 ( -0.000 0.000 22.728) 22.728 6.952 ( -0.848 -1.696 7.369) 7.609 6.952 ( 0.848 1.696 7.369) 7.609 7.084 ( -0.000 -0.000 2.324) 2.324 7.214 ( -1.777 -3.553 -3.804) 5.500 7.214 ( 1.777 3.553 -3.804) 5.500 7.341 ( -0.000 -0.000 -7.849) 7.849 7.633 ( -2.648 -5.297 -15.628) 16.712 7.633 ( 2.648 5.297 -15.628) 16.712 7.730 ( 0.000 -0.000 -18.760) 18.760 8.573 ( -0.000 -0.000 -3.225) 3.225 8.733 ( -0.000 -0.000 -8.637) 8.637 8.914 ( -0.796 -1.591 3.100) 3.574 8.914 ( 0.796 1.591 3.100) 3.574 9.507 ( -2.957 -5.915 0.314) 6.620 9.507 ( 2.957 5.915 0.314) 6.620 9.722 ( -1.890 -3.780 8.138) 9.170 9.722 ( 1.890 3.780 8.138) 9.170 10.007 ( -0.000 -0.000 14.624) 14.624 10.132 ( -0.531 -1.061 3.231) 3.442 10.132 ( 0.531 1.061 3.231) 3.442 10.296 ( -0.000 -0.000 2.163) 2.163 10.564 ( -1.675 -3.349 13.456) 13.967 10.564 ( 1.675 3.349 13.456) 13.967 11.077 ( -1.040 -2.080 7.249) 7.613 11.077 ( 1.040 2.080 7.249) 7.613 11.255 ( -0.000 -0.000 26.355) 26.355 11.392 ( -0.690 -1.380 -11.379) 11.483 11.392 ( 0.690 1.380 -11.379) 11.483 11.532 ( 0.000 -0.000 10.397) 10.397 11.775 ( -0.000 -0.000 -0.857) 0.857 12.037 ( -1.358 -2.717 -7.730) 8.305 12.037 ( 1.358 2.717 -7.730) 8.305 12.201 ( -0.000 -0.000 -14.947) 14.947 13.899 ( -0.000 -0.000 12.724) 12.724 14.224 ( -1.310 -2.619 6.886) 7.483 14.224 ( 1.310 2.619 6.886) 7.483 14.441 ( 0.000 0.000 -14.669) 14.669 14.445 ( -0.543 -1.087 -3.672) 3.868 14.445 ( 0.543 1.087 -3.672) 3.868 17.299 ( -0.612 -1.223 -0.619) 1.501 17.299 ( 0.612 1.223 -0.619) 1.501 17.819 ( -0.000 -0.000 1.311) 1.311 17.907 ( 0.000 -0.000 -2.715) 2.715 18.298 ( -0.594 -1.187 3.960) 4.177 18.298 ( 0.594 1.187 3.960) 4.177 18.606 ( -0.892 -1.784 -7.204) 7.475 18.606 ( 0.892 1.784 -7.204) 7.475 19.806 ( -0.000 -0.000 -1.247) 1.247 19.932 ( -0.000 -0.000 -5.698) 5.698 22.829 ( -0.036 -0.072 4.943) 4.943 22.829 ( 0.036 0.072 4.943) 4.943 25.019 ( -0.465 -0.930 10.119) 10.172 25.019 ( 0.465 0.930 10.119) 10.172 25.222 ( -0.022 -0.043 1.055) 1.056 25.222 ( 0.022 0.043 1.055) 1.056 25.939 ( 0.000 0.000 25.218) 25.218 26.562 ( -0.000 -0.000 -6.048) 6.048 27.120 ( -0.270 -0.541 -0.059) 0.608 27.120 ( 0.270 0.541 -0.059) 0.608 35.775 ( -0.000 -0.000 3.896) 3.896 35.974 ( -1.372 -2.744 -6.217) 6.933 35.974 ( 1.372 2.744 -6.217) 6.933 36.155 ( -0.000 -0.000 -15.510) 15.510 109.300 ( -0.000 -0.000 2.551) 2.551 109.405 ( -0.000 -0.000 -2.808) 2.808 109.506 ( -0.020 -0.040 -0.008) 0.045 109.506 ( 0.020 0.040 -0.008) 0.045 109.541 ( -0.017 -0.034 -1.717) 1.718 109.541 ( 0.017 0.034 -1.717) 1.718 ======================= Grid point 344 (65/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.322 ( -0.000 0.000 -14.205) 14.205 5.322 ( 0.000 -0.000 -14.205) 14.205 5.322 ( 0.000 0.000 14.205) 14.205 5.322 ( -0.000 0.000 14.205) 14.205 5.744 ( -0.000 -0.000 -0.016) 0.016 5.744 ( 0.000 -0.000 0.016) 0.016 6.846 ( -0.000 0.000 -9.229) 9.229 6.846 ( 0.000 -0.000 -9.229) 9.229 6.846 ( 0.000 -0.000 9.229) 9.229 6.846 ( 0.000 0.000 9.229) 9.229 6.995 ( 0.000 0.000 -9.871) 9.871 6.995 ( -0.000 -0.000 9.871) 9.871 7.055 ( -0.000 0.000 -8.178) 8.178 7.055 ( -0.000 0.000 -8.178) 8.178 7.055 ( -0.000 -0.000 8.178) 8.178 7.055 ( 0.000 -0.000 8.178) 8.178 7.376 ( 0.000 0.000 -16.604) 16.604 7.376 ( -0.000 -0.000 16.604) 16.604 8.834 ( 0.000 -0.000 -7.749) 7.749 8.834 ( -0.000 0.000 -7.749) 7.749 8.834 ( 0.000 0.000 7.749) 7.749 8.834 ( 0.000 0.000 7.749) 7.749 9.675 ( 0.000 -0.000 -14.461) 14.461 9.675 ( 0.000 0.000 14.461) 14.461 10.290 ( 0.000 0.000 -1.608) 1.608 10.290 ( 0.000 0.000 -1.608) 1.608 10.290 ( -0.000 0.000 1.608) 1.608 10.290 ( 0.000 0.000 1.608) 1.608 10.659 ( 0.000 -0.000 -6.867) 6.867 10.659 ( -0.000 0.000 6.867) 6.867 11.061 ( -0.000 0.000 -5.286) 5.286 11.061 ( 0.000 0.000 -5.286) 5.286 11.061 ( 0.000 0.000 5.286) 5.286 11.061 ( 0.000 0.000 5.286) 5.286 11.345 ( -0.000 0.000 -12.310) 12.310 11.345 ( -0.000 0.000 12.310) 12.310 11.571 ( 0.000 0.000 -13.204) 13.204 11.571 ( 0.000 -0.000 -13.204) 13.204 11.571 ( 0.000 0.000 13.204) 13.204 11.571 ( 0.000 0.000 13.204) 13.204 11.809 ( -0.000 0.000 -12.820) 12.820 11.809 ( -0.000 0.000 12.820) 12.820 14.259 ( 0.000 0.000 -5.311) 5.311 14.259 ( -0.000 0.000 -5.311) 5.311 14.259 ( 0.000 -0.000 5.311) 5.311 14.259 ( -0.000 0.000 5.311) 5.311 14.409 ( 0.000 0.000 -1.670) 1.670 14.409 ( 0.000 0.000 1.670) 1.670 17.383 ( -0.000 0.000 -1.593) 1.593 17.383 ( 0.000 -0.000 -1.593) 1.593 17.383 ( 0.000 -0.000 1.593) 1.593 17.383 ( 0.000 0.000 1.593) 1.593 18.527 ( 0.000 0.000 -3.226) 3.226 18.527 ( 0.000 0.000 -3.226) 3.226 18.527 ( -0.000 -0.000 3.226) 3.226 18.527 ( 0.000 0.000 3.226) 3.226 19.811 ( 0.000 0.000 -2.819) 2.819 19.811 ( -0.000 -0.000 2.819) 2.819 22.891 ( -0.000 -0.000 -0.703) 0.703 22.891 ( -0.000 0.000 0.703) 0.703 25.162 ( -0.000 0.000 -5.548) 5.548 25.162 ( 0.000 0.000 -5.548) 5.548 25.162 ( 0.000 -0.000 5.548) 5.548 25.162 ( 0.000 0.000 5.548) 5.548 26.257 ( 0.000 -0.000 -12.153) 12.153 26.257 ( 0.000 0.000 12.153) 12.153 27.195 ( 0.000 0.000 -0.517) 0.517 27.195 ( 0.000 0.000 0.517) 0.517 35.913 ( 0.000 0.000 -11.147) 11.147 35.913 ( -0.000 0.000 -11.147) 11.147 35.913 ( 0.000 0.000 11.147) 11.147 35.913 ( 0.000 0.000 11.147) 11.147 109.352 ( 0.000 -0.000 -2.638) 2.638 109.352 ( 0.000 0.000 2.638) 2.638 109.514 ( 0.000 -0.000 -0.906) 0.906 109.514 ( -0.000 -0.000 -0.906) 0.906 109.514 ( 0.000 -0.000 0.906) 0.906 109.514 ( 0.000 0.000 0.906) 0.906 ======================= Grid point 346 (66/72) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.298 ( -1.436 -0.767 -11.422) 11.537 5.298 ( -1.436 -0.767 11.422) 11.537 5.462 ( 10.399 5.908 -11.889) 16.864 5.462 ( 10.399 5.908 11.889) 16.864 5.826 ( 5.687 3.321 -1.217) 6.697 5.826 ( 5.687 3.321 1.217) 6.697 6.777 ( -4.705 -1.907 -9.003) 10.336 6.777 ( -4.705 -1.907 9.003) 10.336 6.819 ( 0.047 -1.926 -2.953) 3.526 6.819 ( 0.047 -1.926 2.953) 3.526 6.985 ( -1.535 2.016 -6.828) 7.283 6.985 ( -1.535 2.016 6.828) 7.283 7.066 ( 1.666 -0.613 -3.395) 3.832 7.066 ( 1.666 -0.613 3.395) 3.832 7.216 ( 9.331 5.081 -9.577) 14.303 7.216 ( 9.331 5.081 9.577) 14.303 7.356 ( -0.869 -0.375 -17.007) 17.033 7.356 ( -0.869 -0.375 17.007) 17.033 8.823 ( -0.657 -0.635 -6.695) 6.757 8.823 ( -0.657 -0.635 6.695) 6.757 8.852 ( 0.633 0.601 -5.324) 5.395 8.852 ( 0.633 0.601 5.324) 5.395 9.681 ( 0.061 0.037 -14.389) 14.389 9.681 ( 0.061 0.037 14.389) 14.389 10.173 ( -7.490 -7.075 -2.675) 10.645 10.173 ( -7.490 -7.075 2.675) 10.645 10.211 ( -8.017 -1.327 -3.742) 8.947 10.211 ( -8.017 -1.327 3.742) 8.947 10.528 ( -6.553 -4.438 -7.635) 10.997 10.528 ( -6.553 -4.438 7.635) 10.997 11.020 ( -4.127 -2.112 -4.338) 6.349 11.020 ( -4.127 -2.112 4.338) 6.349 11.115 ( 3.051 1.498 -3.800) 5.099 11.115 ( 3.051 1.498 3.800) 5.099 11.243 ( -4.209 -2.332 -7.026) 8.516 11.243 ( -4.209 -2.332 7.026) 8.516 11.594 ( 1.489 0.953 -10.024) 10.179 11.594 ( 1.489 0.953 10.024) 10.179 11.671 ( 5.000 2.802 -17.051) 17.988 11.671 ( 5.000 2.802 17.051) 17.988 11.866 ( 3.787 2.191 -9.108) 10.104 11.866 ( 3.787 2.191 9.108) 10.104 14.237 ( -1.688 -1.020 -6.600) 6.888 14.237 ( -1.688 -1.020 6.600) 6.888 14.270 ( 0.812 0.521 -5.053) 5.144 14.270 ( 0.812 0.521 5.053) 5.144 14.399 ( -0.511 -0.302 -2.506) 2.575 14.399 ( -0.511 -0.302 2.506) 2.575 17.369 ( -1.078 -0.619 -1.631) 2.051 17.369 ( -1.078 -0.619 1.631) 2.051 17.471 ( 6.571 3.789 -1.047) 7.657 17.471 ( 6.571 3.789 1.047) 7.657 18.500 ( -2.092 -1.172 -2.625) 3.555 18.500 ( -2.092 -1.172 2.625) 3.555 18.526 ( -0.047 -0.061 -3.532) 3.533 18.526 ( -0.047 -0.061 3.532) 3.533 19.818 ( 0.490 0.283 -2.979) 3.032 19.818 ( 0.490 0.283 2.979) 3.032 22.888 ( -0.229 -0.132 -0.564) 0.623 22.888 ( -0.229 -0.132 0.564) 0.623 25.163 ( 0.022 0.008 -5.605) 5.605 25.163 ( 0.022 0.008 5.605) 5.605 25.168 ( 0.437 0.256 -5.280) 5.304 25.168 ( 0.437 0.256 5.280) 5.304 26.276 ( 1.406 0.812 -12.891) 12.993 26.276 ( 1.406 0.812 12.891) 12.993 27.179 ( -1.166 -0.673 -0.286) 1.377 27.179 ( -1.166 -0.673 0.286) 1.377 35.911 ( -0.104 -0.060 -10.058) 10.059 35.911 ( -0.104 -0.060 10.058) 10.059 35.913 ( 0.009 0.006 -9.667) 9.667 35.913 ( 0.009 0.006 9.667) 9.667 109.352 ( -0.016 -0.009 -2.634) 2.634 109.352 ( -0.016 -0.009 2.634) 2.634 109.514 ( 0.002 0.001 -0.901) 0.901 109.514 ( 0.002 0.001 0.901) 0.901 109.514 ( 0.030 0.017 -0.899) 0.900 109.514 ( 0.030 0.017 0.899) 0.900 ======================= Grid point 348 (67/72) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.272 ( -0.730 -0.267 -7.140) 7.182 5.272 ( -0.730 -0.267 7.140) 7.182 5.748 ( 11.024 5.778 -5.800) 13.731 5.748 ( 11.024 5.778 5.800) 13.731 5.971 ( 4.762 3.321 -1.347) 5.960 5.971 ( 4.762 3.321 1.347) 5.960 6.649 ( -4.691 -4.282 -7.984) 10.203 6.649 ( -4.691 -4.282 7.984) 10.203 6.854 ( 3.483 1.768 -3.179) 5.036 6.854 ( 3.483 1.768 3.179) 5.036 6.976 ( -1.722 2.153 -7.067) 7.585 6.976 ( -1.722 2.153 7.067) 7.586 7.100 ( 1.906 -0.026 -1.505) 2.429 7.100 ( 1.906 -0.026 1.505) 2.429 7.297 ( -1.138 0.184 -9.551) 9.621 7.297 ( -1.138 0.184 9.551) 9.621 7.489 ( 9.333 4.316 -12.129) 15.901 7.489 ( 9.333 4.316 12.129) 15.901 8.792 ( -1.484 -3.760 -0.248) 4.050 8.792 ( -1.484 -3.760 0.248) 4.050 8.847 ( -1.280 1.856 -5.690) 6.120 8.847 ( -1.280 1.856 5.690) 6.121 9.633 ( -4.412 -2.727 -12.433) 13.472 9.633 ( -4.412 -2.727 12.433) 13.472 9.902 ( -10.638 -6.861 -3.729) 13.197 9.902 ( -10.638 -6.861 3.729) 13.197 10.078 ( -3.096 1.174 -7.430) 8.134 10.078 ( -3.096 1.174 7.430) 8.134 10.428 ( -0.598 -2.634 -3.402) 4.343 10.428 ( -0.598 -2.634 3.402) 4.343 10.869 ( -6.987 -3.745 -1.390) 8.049 10.869 ( -6.987 -3.745 1.390) 8.049 11.161 ( 0.738 -0.284 -8.107) 8.146 11.161 ( 0.738 -0.284 8.107) 8.146 11.212 ( 0.739 1.212 -1.603) 2.141 11.212 ( 0.739 1.212 1.603) 2.141 11.629 ( 0.995 0.833 -5.438) 5.591 11.629 ( 0.995 0.833 5.438) 5.591 11.764 ( 2.525 1.255 -19.375) 19.579 11.764 ( 2.525 1.255 19.375) 19.579 11.950 ( 2.500 1.450 -7.675) 8.201 11.950 ( 2.500 1.450 7.675) 8.201 14.190 ( -1.612 -1.047 -9.474) 9.667 14.190 ( -1.612 -1.047 9.474) 9.667 14.294 ( 0.839 0.667 -4.681) 4.802 14.294 ( 0.839 0.667 4.681) 4.802 14.391 ( -0.151 -0.158 -3.110) 3.118 14.391 ( -0.151 -0.158 3.110) 3.118 17.338 ( -1.216 -0.691 -1.792) 2.273 17.338 ( -1.216 -0.691 1.792) 2.273 17.657 ( 7.219 4.139 -0.308) 8.328 17.657 ( 7.219 4.139 0.308) 8.328 18.435 ( -2.914 -1.566 -2.486) 4.138 18.435 ( -2.914 -1.566 2.486) 4.138 18.526 ( 0.092 -0.045 -4.019) 4.020 18.526 ( 0.092 -0.045 4.019) 4.020 19.829 ( 0.351 0.202 -3.301) 3.325 19.829 ( 0.351 0.202 3.301) 3.325 22.882 ( -0.226 -0.131 -0.268) 0.374 22.882 ( -0.226 -0.131 0.268) 0.374 25.163 ( 0.014 -0.004 -5.730) 5.730 25.163 ( 0.014 -0.004 5.730) 5.730 25.180 ( 0.448 0.271 -4.763) 4.792 25.180 ( 0.448 0.271 4.763) 4.792 26.315 ( 1.502 0.867 -14.500) 14.604 26.315 ( 1.502 0.867 14.501) 14.604 27.146 ( -1.265 -0.730 -0.511) 1.547 27.146 ( -1.265 -0.730 0.511) 1.547 35.909 ( -0.105 -0.061 -7.443) 7.444 35.909 ( -0.105 -0.061 7.443) 7.444 35.913 ( 0.009 0.006 -5.716) 5.716 35.913 ( 0.009 0.006 5.716) 5.716 109.351 ( -0.015 -0.009 -2.626) 2.626 109.351 ( -0.015 -0.009 2.626) 2.626 109.514 ( 0.002 0.001 -0.891) 0.891 109.514 ( 0.002 0.001 0.891) 0.891 109.515 ( 0.030 0.017 -0.886) 0.887 109.515 ( 0.030 0.017 0.886) 0.887 ======================= Grid point 350 (68/72) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.264 ( 0.000 0.000 -4.710) 4.710 5.264 ( 0.000 0.000 4.710) 4.710 5.900 ( -0.000 0.000 -0.509) 0.509 5.900 ( 0.000 -0.000 0.509) 0.509 6.035 ( -0.000 0.000 -4.208) 4.208 6.035 ( 0.000 0.000 4.209) 4.209 6.568 ( 0.000 0.000 -5.158) 5.158 6.568 ( 0.000 -0.000 5.158) 5.158 6.920 ( -0.000 -0.000 -0.003) 0.003 6.920 ( 0.000 0.000 0.003) 0.003 6.969 ( 0.000 0.000 -6.094) 6.094 6.969 ( 0.000 -0.000 6.094) 6.094 7.112 ( -0.000 -0.000 -5.395) 5.395 7.112 ( -0.000 -0.000 5.395) 5.395 7.293 ( 0.000 0.000 -1.559) 1.559 7.293 ( 0.000 0.000 1.559) 1.559 7.616 ( 0.000 -0.000 -12.802) 12.802 7.616 ( 0.000 -0.000 12.803) 12.803 8.728 ( 0.000 0.000 -1.459) 1.459 8.728 ( 0.000 -0.000 1.459) 1.459 8.859 ( -0.000 0.000 -0.296) 0.296 8.859 ( 0.000 0.000 0.296) 0.296 9.540 ( 0.000 0.000 -3.911) 3.911 9.540 ( 0.000 0.000 3.911) 3.911 9.760 ( 0.000 0.000 -2.825) 2.825 9.760 ( 0.000 0.000 2.825) 2.825 10.077 ( -0.000 0.000 -6.794) 6.794 10.077 ( 0.000 -0.000 6.794) 6.794 10.417 ( 0.000 0.000 -1.919) 1.919 10.417 ( 0.000 0.000 1.919) 1.919 10.764 ( 0.000 -0.000 -2.841) 2.841 10.764 ( 0.000 0.000 2.841) 2.841 11.163 ( 0.000 0.000 -9.195) 9.195 11.163 ( 0.000 -0.000 9.195) 9.195 11.233 ( 0.000 0.000 -3.515) 3.515 11.233 ( 0.000 0.000 3.515) 3.515 11.643 ( 0.000 0.000 -3.709) 3.709 11.643 ( 0.000 0.000 3.709) 3.709 11.793 ( 0.000 0.000 -20.117) 20.117 11.793 ( 0.000 -0.000 20.117) 20.117 11.981 ( 0.000 0.000 -9.034) 9.034 11.981 ( -0.000 0.000 9.034) 9.034 14.168 ( 0.000 0.000 -10.859) 10.859 14.168 ( -0.000 -0.000 10.859) 10.859 14.307 ( 0.000 0.000 -4.740) 4.740 14.307 ( 0.000 0.000 4.740) 4.740 14.389 ( 0.000 0.000 -3.034) 3.034 14.389 ( 0.000 0.000 3.034) 3.034 17.321 ( 0.000 0.000 -1.923) 1.923 17.321 ( 0.000 0.000 1.923) 1.923 17.759 ( 0.000 0.000 -1.229) 1.229 17.759 ( 0.000 0.000 1.229) 1.229 18.391 ( -0.000 -0.000 -3.038) 3.038 18.391 ( -0.000 0.000 3.038) 3.038 18.527 ( 0.000 0.000 -4.214) 4.214 18.527 ( 0.000 0.000 4.214) 4.214 19.834 ( 0.000 0.000 -3.463) 3.463 19.834 ( 0.000 0.000 3.463) 3.463 22.879 ( 0.000 0.000 -0.011) 0.011 22.879 ( 0.000 0.000 0.011) 0.011 25.163 ( -0.000 0.000 -5.796) 5.796 25.163 ( 0.000 -0.000 5.796) 5.796 25.187 ( 0.000 0.000 -4.515) 4.515 25.187 ( 0.000 -0.000 4.515) 4.515 26.336 ( 0.000 0.000 -15.393) 15.393 26.336 ( 0.000 0.000 15.393) 15.393 27.129 ( 0.000 0.000 -0.916) 0.916 27.129 ( 0.000 0.000 0.916) 0.916 35.907 ( 0.000 0.000 -5.720) 5.720 35.907 ( 0.000 0.000 5.720) 5.720 35.913 ( 0.000 0.000 -1.637) 1.637 35.913 ( 0.000 0.000 1.637) 1.637 109.351 ( 0.000 0.000 -2.623) 2.623 109.351 ( 0.000 0.000 2.623) 2.623 109.514 ( 0.000 -0.000 -0.885) 0.885 109.514 ( 0.000 0.000 0.885) 0.885 109.515 ( 0.000 -0.000 -0.879) 0.879 109.515 ( 0.000 0.000 0.879) 0.879 ======================= Grid point 360 (69/72) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.285 ( -0.046 -0.352 -7.988) 7.996 5.285 ( -0.046 -0.352 7.988) 7.996 5.664 ( 6.175 11.436 -8.617) 15.594 5.664 ( 6.175 11.436 8.617) 15.594 5.941 ( 4.120 6.526 -3.977) 8.682 5.941 ( 4.120 6.526 3.977) 8.682 6.661 ( -5.701 -8.044 -10.788) 14.615 6.661 ( -5.701 -8.044 10.788) 14.615 6.843 ( 1.510 4.374 -5.890) 7.490 6.843 ( 1.510 4.374 5.890) 7.490 6.964 ( 3.070 -0.034 -4.942) 5.818 6.964 ( 3.070 -0.034 4.942) 5.818 7.145 ( 0.774 2.058 -7.273) 7.598 7.145 ( 0.774 2.058 7.273) 7.598 7.325 ( 2.279 2.450 -2.054) 3.926 7.325 ( 2.279 2.450 2.054) 3.926 7.378 ( 1.827 5.727 -3.299) 6.857 7.378 ( 1.827 5.727 3.299) 6.858 8.779 ( -2.971 -3.291 -2.513) 5.096 8.779 ( -2.971 -3.291 2.513) 5.096 8.874 ( 1.295 0.742 -4.688) 4.920 8.874 ( 1.295 0.742 4.688) 4.920 9.657 ( -2.124 -3.525 -13.156) 13.784 9.657 ( -2.124 -3.525 13.156) 13.784 9.946 ( -6.519 -9.675 -3.331) 12.132 9.946 ( -6.519 -9.675 3.331) 12.132 10.186 ( 2.499 -3.383 -3.186) 5.276 10.186 ( 2.499 -3.383 3.186) 5.276 10.381 ( -6.991 -5.784 -5.138) 10.427 10.381 ( -6.991 -5.784 5.138) 10.427 10.924 ( -3.485 -6.560 -5.701) 9.364 10.924 ( -3.485 -6.560 5.701) 9.364 11.156 ( 0.344 2.050 -6.987) 7.289 11.156 ( 0.344 2.050 6.987) 7.289 11.203 ( 0.264 -1.003 -3.839) 3.976 11.203 ( 0.264 -1.003 3.839) 3.976 11.613 ( 0.708 0.857 -5.151) 5.269 11.613 ( 0.708 0.857 5.151) 5.269 11.759 ( 2.236 4.170 -16.061) 16.744 11.759 ( 2.236 4.170 16.061) 16.744 11.927 ( 1.586 2.728 -4.840) 5.778 11.927 ( 1.586 2.728 4.840) 5.778 14.201 ( -1.215 -1.916 -9.647) 9.910 14.201 ( -1.215 -1.916 9.647) 9.910 14.290 ( 0.813 1.132 -5.312) 5.492 14.290 ( 0.813 1.132 5.312) 5.492 14.391 ( -0.261 -0.356 -3.160) 3.191 14.391 ( -0.261 -0.356 3.160) 3.191 17.342 ( -0.961 -1.681 -1.494) 2.446 17.342 ( -0.961 -1.681 1.494) 2.446 17.614 ( 4.916 8.554 -0.142) 9.867 17.614 ( 4.916 8.554 0.142) 9.867 18.453 ( -1.672 -3.081 -1.084) 3.669 18.453 ( -1.672 -3.081 1.084) 3.669 18.524 ( -0.122 -0.049 -3.082) 3.085 18.524 ( -0.122 -0.049 3.082) 3.085 19.827 ( 0.246 0.427 -3.235) 3.272 19.827 ( 0.246 0.427 3.235) 3.273 22.884 ( -0.150 -0.261 -0.351) 0.462 22.884 ( -0.150 -0.261 0.351) 0.462 25.161 ( -0.077 -0.119 -3.576) 3.579 25.161 ( -0.077 -0.119 3.576) 3.579 25.179 ( 0.390 0.661 -2.913) 3.013 25.179 ( 0.390 0.661 2.913) 3.013 26.305 ( 0.976 1.691 -14.070) 14.205 26.305 ( 0.976 1.691 14.070) 14.205 27.155 ( -0.822 -1.423 -0.089) 1.646 27.155 ( -0.822 -1.423 0.089) 1.646 35.909 ( -0.062 -0.107 -9.353) 9.354 35.909 ( -0.062 -0.107 9.353) 9.354 35.913 ( -0.002 -0.004 -7.712) 7.712 35.913 ( -0.002 -0.004 7.712) 7.712 109.351 ( -0.010 -0.018 -2.628) 2.628 109.351 ( -0.010 -0.018 2.628) 2.628 109.514 ( 0.000 0.001 -0.699) 0.699 109.514 ( 0.000 0.001 0.699) 0.699 109.515 ( 0.021 0.036 -0.696) 0.697 109.515 ( 0.021 0.036 0.696) 0.697 ======================= Grid point 362 (70/72) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.285 ( -0.649 1.178 -3.952) 4.175 5.285 ( -0.649 1.178 3.952) 4.175 5.859 ( 4.320 3.994 -5.088) 7.778 5.859 ( 4.320 3.994 5.088) 7.778 6.080 ( 1.545 6.602 -3.380) 7.576 6.080 ( 1.545 6.602 3.380) 7.576 6.473 ( -1.178 -10.444 -5.821) 12.015 6.473 ( -1.178 -10.444 5.821) 12.015 6.955 ( 1.899 5.465 -5.014) 7.656 6.955 ( 1.899 5.465 5.014) 7.656 7.042 ( 1.179 6.287 -5.171) 8.225 7.042 ( 1.179 6.287 5.171) 8.225 7.123 ( -2.735 0.519 -6.203) 6.799 7.123 ( -2.735 0.519 6.203) 6.799 7.350 ( -4.326 3.326 -6.255) 8.300 7.350 ( -4.326 3.326 6.255) 8.301 7.499 ( 8.443 -3.681 -14.164) 16.895 7.499 ( 8.443 -3.681 14.164) 16.895 8.668 ( -1.158 -6.038 -2.854) 6.778 8.668 ( -1.158 -6.038 2.854) 6.778 8.905 ( -0.310 2.377 -2.828) 3.707 8.905 ( -0.310 2.377 2.828) 3.707 9.546 ( -2.529 -3.828 -7.497) 8.789 9.546 ( -2.529 -3.828 7.497) 8.790 9.811 ( -3.620 -0.918 -4.777) 6.063 9.811 ( -3.620 -0.918 4.777) 6.063 10.152 ( -5.808 3.376 -8.278) 10.661 10.152 ( -5.808 3.376 8.278) 10.661 10.297 ( 6.168 -7.130 -0.898) 9.470 10.297 ( 6.168 -7.130 0.898) 9.470 10.790 ( -3.385 -3.421 -3.354) 5.866 10.790 ( -3.385 -3.421 3.354) 5.866 11.171 ( -0.256 1.091 -8.549) 8.622 11.171 ( -0.256 1.091 8.549) 8.622 11.214 ( 1.115 -0.989 -4.022) 4.290 11.214 ( 1.115 -0.989 4.022) 4.290 11.632 ( 0.669 -0.235 -3.209) 3.286 11.632 ( 0.669 -0.235 3.209) 3.286 11.819 ( -0.057 3.121 -16.819) 17.106 11.819 ( -0.057 3.121 16.819) 17.106 11.966 ( 1.054 -0.165 -4.443) 4.570 11.966 ( 1.054 -0.165 4.443) 4.570 14.169 ( -0.496 -0.767 -12.121) 12.155 14.169 ( -0.496 -0.767 12.121) 12.155 14.314 ( 0.203 1.045 -4.245) 4.376 14.314 ( 0.203 1.045 4.245) 4.376 14.383 ( 0.025 -0.523 -3.069) 3.113 14.383 ( 0.025 -0.523 3.069) 3.113 17.311 ( -0.209 -1.452 -1.201) 1.896 17.311 ( -0.209 -1.452 1.201) 1.896 17.777 ( 2.370 6.089 -1.313) 6.664 17.777 ( 2.370 6.089 1.313) 6.664 18.388 ( -1.260 -2.605 -1.580) 3.297 18.388 ( -1.260 -2.605 1.580) 3.297 18.523 ( 0.123 -0.169 -2.862) 2.869 18.523 ( 0.123 -0.169 2.862) 2.869 19.833 ( 0.105 0.114 -3.521) 3.525 19.833 ( 0.105 0.114 3.521) 3.525 22.879 ( -0.076 -0.126 -0.108) 0.182 22.879 ( -0.076 -0.126 0.108) 0.182 25.159 ( 0.083 -0.272 -2.815) 2.829 25.159 ( 0.083 -0.272 2.815) 2.829 25.191 ( 0.067 0.567 -1.973) 2.054 25.191 ( 0.067 0.567 1.973) 2.054 26.336 ( 0.528 0.859 -15.356) 15.389 26.336 ( 0.528 0.859 15.356) 15.389 27.129 ( -0.445 -0.745 -0.534) 1.018 27.129 ( -0.445 -0.745 0.534) 1.018 35.908 ( -0.046 -0.026 -8.406) 8.406 35.908 ( -0.046 -0.026 8.406) 8.406 35.913 ( 0.014 -0.031 -4.087) 4.087 35.913 ( 0.014 -0.031 4.087) 4.087 109.351 ( -0.005 -0.009 -2.623) 2.623 109.351 ( -0.005 -0.009 2.623) 2.623 109.514 ( 0.001 -0.002 -0.562) 0.562 109.514 ( 0.001 -0.002 0.562) 0.562 109.515 ( 0.009 0.020 -0.558) 0.559 109.515 ( 0.009 0.020 0.558) 0.559 ======================= Grid point 364 (71/72) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.283 ( -0.803 1.182 -4.558) 4.777 5.283 ( -0.803 1.182 4.558) 4.777 5.866 ( -5.154 -2.048 -3.613) 6.619 5.866 ( -5.154 -2.048 3.613) 6.619 6.069 ( -6.844 2.279 -5.499) 9.070 6.069 ( -6.844 2.279 5.499) 9.070 6.486 ( 10.420 -4.629 -9.726) 14.986 6.486 ( 10.420 -4.629 9.726) 14.986 6.953 ( -5.413 1.772 -5.030) 7.599 6.953 ( -5.413 1.772 5.030) 7.599 7.030 ( -6.889 1.786 -6.949) 9.947 7.030 ( -6.889 1.786 6.949) 9.947 7.142 ( 0.115 2.813 -2.886) 4.032 7.142 ( 0.115 2.813 2.886) 4.032 7.305 ( -0.917 3.432 -6.071) 7.034 7.305 ( -0.917 3.432 6.071) 7.034 7.529 ( -0.325 -7.261 -12.421) 14.391 7.529 ( -0.325 -7.261 12.421) 14.391 8.683 ( 6.952 -2.713 -3.036) 8.056 8.683 ( 6.952 -2.713 3.036) 8.056 8.894 ( -2.797 2.009 -3.280) 4.756 8.894 ( -2.797 2.009 3.280) 4.756 9.548 ( 4.761 0.220 -6.337) 7.929 9.548 ( 4.761 0.220 6.337) 7.929 9.807 ( 2.563 2.891 -3.012) 4.899 9.807 ( 2.563 2.891 3.012) 4.899 10.120 ( -1.955 4.830 -4.581) 6.938 10.120 ( -1.955 4.830 4.581) 6.938 10.331 ( 4.991 -7.229 -3.180) 9.342 10.331 ( 4.991 -7.229 3.180) 9.342 10.788 ( 4.520 1.305 -3.733) 6.006 10.788 ( 4.520 1.305 3.733) 6.006 11.177 ( -0.305 1.036 -8.053) 8.125 11.177 ( -0.305 1.036 8.053) 8.125 11.206 ( -0.301 -1.696 -4.957) 5.248 11.206 ( -0.301 -1.696 4.957) 5.248 11.630 ( -0.289 -0.628 -3.059) 3.136 11.630 ( -0.289 -0.628 3.059) 3.136 11.821 ( -2.558 1.561 -15.671) 15.955 11.821 ( -2.558 1.561 15.671) 15.955 11.966 ( -0.388 -0.998 -6.087) 6.180 11.966 ( -0.388 -0.998 6.087) 6.180 14.169 ( 0.989 0.018 -12.265) 12.305 14.169 ( 0.989 0.018 12.265) 12.305 14.312 ( -1.128 0.391 -5.166) 5.302 14.312 ( -1.128 0.391 5.166) 5.302 14.384 ( 0.490 -0.301 -3.216) 3.267 14.384 ( 0.490 -0.301 3.216) 3.267 17.311 ( 1.355 -0.542 -1.326) 1.972 17.311 ( 1.355 -0.542 1.326) 1.972 17.777 ( -6.438 0.982 -1.374) 6.655 17.777 ( -6.438 0.981 1.374) 6.655 18.387 ( 2.804 -0.180 -1.745) 3.308 18.387 ( 2.804 -0.180 1.745) 3.308 18.524 ( 0.153 -0.214 -2.800) 2.812 18.524 ( 0.153 -0.214 2.800) 2.812 19.833 ( -0.151 -0.034 -3.525) 3.528 19.833 ( -0.151 -0.034 3.525) 3.528 22.879 ( 0.147 0.003 -0.099) 0.177 22.879 ( 0.147 0.003 0.099) 0.177 25.159 ( 0.201 -0.211 -2.921) 2.936 25.159 ( 0.201 -0.211 2.921) 2.936 25.191 ( -0.531 0.229 -2.055) 2.135 25.191 ( -0.531 0.229 2.055) 2.135 26.336 ( -1.008 -0.027 -15.357) 15.390 26.336 ( -1.008 -0.027 15.357) 15.390 27.129 ( 0.867 0.013 -0.546) 1.025 27.129 ( 0.867 0.013 0.546) 1.025 35.908 ( 0.046 0.027 -7.580) 7.581 35.908 ( 0.046 0.027 7.581) 7.581 35.913 ( 0.019 -0.028 -1.923) 1.923 35.913 ( 0.019 -0.028 1.923) 1.923 109.351 ( 0.010 0.000 -2.623) 2.623 109.351 ( 0.010 0.000 2.623) 2.623 109.514 ( 0.001 -0.002 -0.560) 0.560 109.514 ( 0.001 -0.002 0.560) 0.560 109.515 ( -0.022 0.002 -0.556) 0.557 109.515 ( -0.022 0.002 0.556) 0.557 ======================= Grid point 374 (72/72) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.35e-03 1.35e-03 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 5.301 ( -0.000 -0.000 0.000) 0.000 5.301 ( -0.000 -0.000 0.000) 0.000 5.903 ( -0.000 -0.000 0.000) 0.000 5.903 ( 0.000 -0.000 0.000) 0.000 6.247 ( -0.000 -0.000 -10.812) 10.812 6.247 ( 0.000 0.000 10.812) 10.812 6.258 ( 0.000 -0.000 0.000) 0.000 6.258 ( 0.000 0.000 0.000) 0.000 7.039 ( -0.000 -0.000 0.000) 0.000 7.039 ( -0.000 0.000 0.000) 0.000 7.064 ( 0.000 -0.000 -12.876) 12.876 7.064 ( 0.000 0.000 12.876) 12.876 7.250 ( -0.000 -0.000 -0.000) 0.000 7.250 ( -0.000 -0.000 0.000) 0.000 7.361 ( -0.000 0.000 -17.130) 17.130 7.361 ( 0.000 0.000 17.130) 17.130 7.399 ( -0.000 -0.000 0.000) 0.000 7.399 ( 0.000 -0.000 0.000) 0.000 8.591 ( -0.000 -0.000 -4.844) 4.844 8.591 ( -0.000 -0.000 4.844) 4.844 8.934 ( 0.000 -0.000 0.000) 0.000 8.934 ( -0.000 0.000 0.000) 0.000 9.508 ( -0.000 -0.000 0.000) 0.000 9.508 ( -0.000 -0.000 0.000) 0.000 9.815 ( -0.000 -0.000 0.000) 0.000 9.815 ( 0.000 -0.000 0.000) 0.000 10.161 ( -0.000 -0.000 0.000) 0.000 10.161 ( -0.000 0.000 0.000) 0.000 10.234 ( 0.000 -0.000 -7.839) 7.839 10.234 ( -0.000 0.000 7.839) 7.839 10.745 ( -0.000 -0.000 -0.000) 0.000 10.745 ( -0.000 -0.000 0.000) 0.000 11.192 ( 0.000 -0.000 -0.001) 0.001 11.192 ( -0.000 -0.000 0.001) 0.001 11.193 ( -0.000 0.000 -0.001) 0.001 11.193 ( 0.000 0.000 0.001) 0.001 11.629 ( -0.000 -0.000 -4.884) 4.884 11.629 ( -0.000 -0.000 4.884) 4.884 11.861 ( -0.000 -0.000 -15.606) 15.606 11.861 ( 0.000 -0.000 15.606) 15.606 11.957 ( -0.000 -0.000 0.000) 0.000 11.957 ( -0.000 0.000 0.000) 0.000 14.160 ( -0.000 -0.000 -13.687) 13.687 14.160 ( -0.000 0.000 13.687) 13.687 14.329 ( -0.000 0.000 0.000) 0.000 14.329 ( -0.000 -0.000 0.000) 0.000 14.374 ( -0.000 0.000 -0.000) 0.000 14.374 ( 0.000 -0.000 -0.000) 0.000 17.293 ( -0.000 -0.000 0.000) 0.000 17.293 ( -0.000 -0.000 0.000) 0.000 17.856 ( -0.000 -0.000 -2.356) 2.356 17.856 ( -0.000 -0.000 2.356) 2.356 18.351 ( -0.000 -0.000 0.000) 0.000 18.351 ( 0.000 -0.000 0.000) 0.000 18.520 ( -0.000 -0.000 0.000) 0.000 18.520 ( -0.000 0.000 0.000) 0.000 19.834 ( -0.000 -0.000 -3.678) 3.678 19.834 ( -0.000 -0.000 3.678) 3.678 22.878 ( -0.000 -0.000 0.000) 0.000 22.878 ( -0.000 -0.000 0.000) 0.000 25.155 ( -0.000 -0.000 0.000) 0.000 25.155 ( -0.000 -0.000 0.000) 0.000 25.198 ( 0.000 -0.000 -0.000) 0.000 25.198 ( -0.000 -0.000 0.000) 0.000 26.346 ( -0.000 0.000 -15.782) 15.782 26.346 ( -0.000 -0.000 15.782) 15.782 27.120 ( -0.000 -0.000 0.000) 0.000 27.120 ( -0.000 -0.000 0.000) 0.000 35.907 ( 0.000 -0.000 -9.519) 9.519 35.907 ( -0.000 -0.000 9.519) 9.519 35.912 ( -0.000 -0.000 0.000) 0.000 35.912 ( -0.000 -0.000 0.000) 0.000 109.351 ( -0.000 -0.000 -2.621) 2.621 109.351 ( -0.000 -0.000 2.621) 2.621 109.514 ( -0.000 -0.000 0.000) 0.000 109.514 ( 0.000 -0.000 0.000) 0.000 109.516 ( -0.000 -0.000 -0.000) 0.000 109.516 ( 0.000 -0.000 -0.000) 0.000 =================== 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 3/44928 10.0 281.403 281.403 340.507 0.000 -0.000 -0.000 3/44928 20.0 156.622 156.622 206.129 -0.000 -0.000 -0.000 3/44928 30.0 87.171 87.171 135.665 -0.000 -0.000 -0.000 3/44928 40.0 46.350 46.350 80.500 -0.000 -0.000 -0.000 3/44928 50.0 26.325 26.325 51.378 -0.000 -0.000 -0.000 3/44928 60.0 16.608 16.608 35.656 -0.000 -0.000 -0.000 3/44928 70.0 11.499 11.499 26.561 -0.000 -0.000 -0.000 3/44928 80.0 8.560 8.560 20.917 -0.000 -0.000 -0.000 3/44928 90.0 6.729 6.729 17.177 -0.000 -0.000 -0.000 3/44928 100.0 5.510 5.510 14.553 -0.000 -0.000 -0.000 3/44928 110.0 4.652 4.652 12.621 -0.000 -0.000 -0.000 3/44928 120.0 4.020 4.020 11.142 -0.000 -0.000 -0.000 3/44928 130.0 3.538 3.538 9.975 -0.000 -0.000 -0.000 3/44928 140.0 3.158 3.158 9.031 -0.000 -0.000 -0.000 3/44928 150.0 2.852 2.852 8.252 -0.000 -0.000 -0.000 3/44928 160.0 2.601 2.601 7.598 -0.000 -0.000 -0.000 3/44928 170.0 2.390 2.390 7.041 -0.000 -0.000 -0.000 3/44928 180.0 2.212 2.212 6.563 -0.000 -0.000 -0.000 3/44928 190.0 2.058 2.058 6.147 -0.000 -0.000 -0.000 3/44928 200.0 1.925 1.925 5.783 -0.000 -0.000 -0.000 3/44928 210.0 1.808 1.808 5.461 -0.000 -0.000 -0.000 3/44928 220.0 1.705 1.705 5.175 -0.000 -0.000 -0.000 3/44928 230.0 1.613 1.613 4.920 -0.000 -0.000 -0.000 3/44928 240.0 1.531 1.531 4.690 -0.000 -0.000 -0.000 3/44928 250.0 1.458 1.458 4.483 -0.000 -0.000 -0.000 3/44928 260.0 1.391 1.391 4.294 -0.000 -0.000 -0.000 3/44928 270.0 1.330 1.330 4.123 -0.000 -0.000 -0.000 3/44928 280.0 1.275 1.275 3.966 -0.000 -0.000 -0.000 3/44928 290.0 1.224 1.224 3.822 -0.000 -0.000 -0.000 3/44928 300.0 1.178 1.178 3.689 -0.000 -0.000 -0.000 3/44928 310.0 1.135 1.135 3.566 -0.000 -0.000 -0.000 3/44928 320.0 1.095 1.095 3.453 -0.000 -0.000 -0.000 3/44928 330.0 1.058 1.058 3.347 -0.000 -0.000 -0.000 3/44928 340.0 1.023 1.023 3.249 -0.000 -0.000 -0.000 3/44928 350.0 0.991 0.991 3.157 -0.000 -0.000 -0.000 3/44928 360.0 0.961 0.961 3.071 -0.000 -0.000 -0.000 3/44928 370.0 0.933 0.933 2.990 -0.000 -0.000 -0.000 3/44928 380.0 0.907 0.907 2.915 -0.000 -0.000 -0.000 3/44928 390.0 0.882 0.882 2.843 -0.000 -0.000 -0.000 3/44928 400.0 0.859 0.859 2.776 -0.000 -0.000 -0.000 3/44928 410.0 0.837 0.837 2.712 -0.000 -0.000 -0.000 3/44928 420.0 0.816 0.816 2.652 -0.000 -0.000 -0.000 3/44928 430.0 0.796 0.796 2.595 -0.000 -0.000 -0.000 3/44928 440.0 0.777 0.777 2.541 -0.000 -0.000 -0.000 3/44928 450.0 0.759 0.759 2.489 -0.000 -0.000 -0.000 3/44928 460.0 0.742 0.742 2.440 -0.000 -0.000 -0.000 3/44928 470.0 0.726 0.726 2.393 -0.000 -0.000 -0.000 3/44928 480.0 0.711 0.711 2.348 -0.000 -0.000 -0.000 3/44928 490.0 0.696 0.696 2.305 -0.000 -0.000 -0.000 3/44928 500.0 0.682 0.682 2.264 -0.000 -0.000 -0.000 3/44928 510.0 0.669 0.669 2.225 -0.000 -0.000 -0.000 3/44928 520.0 0.656 0.656 2.187 -0.000 -0.000 -0.000 3/44928 530.0 0.643 0.643 2.151 -0.000 -0.000 -0.000 3/44928 540.0 0.631 0.631 2.116 -0.000 -0.000 -0.000 3/44928 550.0 0.620 0.620 2.082 -0.000 -0.000 -0.000 3/44928 560.0 0.609 0.609 2.050 -0.000 -0.000 -0.000 3/44928 570.0 0.598 0.598 2.019 -0.000 -0.000 -0.000 3/44928 580.0 0.588 0.588 1.989 -0.000 -0.000 -0.000 3/44928 590.0 0.578 0.578 1.960 -0.000 -0.000 -0.000 3/44928 600.0 0.569 0.569 1.932 -0.000 -0.000 -0.000 3/44928 610.0 0.560 0.560 1.904 -0.000 -0.000 -0.000 3/44928 620.0 0.551 0.551 1.878 -0.000 -0.000 -0.000 3/44928 630.0 0.542 0.542 1.853 -0.000 -0.000 -0.000 3/44928 640.0 0.534 0.534 1.828 -0.000 -0.000 -0.000 3/44928 650.0 0.526 0.526 1.804 -0.000 -0.000 -0.000 3/44928 660.0 0.518 0.518 1.781 -0.000 -0.000 -0.000 3/44928 670.0 0.511 0.511 1.758 -0.000 -0.000 -0.000 3/44928 680.0 0.504 0.504 1.736 -0.000 -0.000 -0.000 3/44928 690.0 0.497 0.497 1.715 -0.000 -0.000 -0.000 3/44928 700.0 0.490 0.490 1.694 -0.000 -0.000 -0.000 3/44928 710.0 0.483 0.483 1.674 -0.000 -0.000 -0.000 3/44928 720.0 0.477 0.477 1.654 -0.000 -0.000 -0.000 3/44928 730.0 0.470 0.470 1.635 -0.000 -0.000 -0.000 3/44928 740.0 0.464 0.464 1.616 -0.000 -0.000 -0.000 3/44928 750.0 0.458 0.458 1.598 -0.000 -0.000 -0.000 3/44928 760.0 0.453 0.453 1.581 -0.000 -0.000 -0.000 3/44928 770.0 0.447 0.447 1.563 -0.000 -0.000 -0.000 3/44928 780.0 0.441 0.441 1.546 -0.000 -0.000 -0.000 3/44928 790.0 0.436 0.436 1.530 -0.000 -0.000 -0.000 3/44928 800.0 0.431 0.431 1.514 -0.000 -0.000 -0.000 3/44928 810.0 0.426 0.426 1.498 -0.000 -0.000 -0.000 3/44928 820.0 0.421 0.421 1.483 -0.000 -0.000 -0.000 3/44928 830.0 0.416 0.416 1.468 -0.000 -0.000 -0.000 3/44928 840.0 0.411 0.411 1.453 -0.000 -0.000 -0.000 3/44928 850.0 0.407 0.407 1.439 -0.000 -0.000 -0.000 3/44928 860.0 0.402 0.402 1.425 -0.000 -0.000 -0.000 3/44928 870.0 0.398 0.398 1.411 -0.000 -0.000 -0.000 3/44928 880.0 0.394 0.394 1.397 -0.000 -0.000 -0.000 3/44928 890.0 0.389 0.389 1.384 -0.000 -0.000 -0.000 3/44928 900.0 0.385 0.385 1.371 -0.000 -0.000 -0.000 3/44928 910.0 0.381 0.381 1.358 -0.000 -0.000 -0.000 3/44928 920.0 0.377 0.377 1.346 -0.000 -0.000 -0.000 3/44928 930.0 0.373 0.373 1.334 -0.000 -0.000 -0.000 3/44928 940.0 0.370 0.370 1.322 -0.000 -0.000 -0.000 3/44928 950.0 0.366 0.366 1.310 -0.000 -0.000 -0.000 3/44928 960.0 0.362 0.362 1.299 -0.000 -0.000 -0.000 3/44928 970.0 0.359 0.359 1.287 -0.000 -0.000 -0.000 3/44928 980.0 0.355 0.355 1.276 -0.000 -0.000 -0.000 3/44928 990.0 0.352 0.352 1.265 -0.000 0.000 -0.000 3/44928 1000.0 0.349 0.349 1.255 -0.000 0.000 -0.000 3/44928 Thermal conductivity related properties were written into "kappa-m6616.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:27:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|