# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/285d6c03-4552-4aa1-8de0-a40406495708/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Cs3Ge4Au / Pmmn (59) / materials id 510341](https://mdr.nims.go.jp/datasets/5056aaa6-5e5f-4184-9654-41374035d429) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 09:49:49]-------------------------Compiled with OpenMP support (max 32 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pmmn (59)Number of symmetry operations in supercell: 48------------------------------ primitive cell ------------------------------Lattice vectors: a 7.089774100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.918263219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.109424489999999Atomic positions (fractional): *1 Au 0.00000000000000 0.50000000000000 0.30206218497085 196.967 2 Au 0.50000000000000 0.00000000000000 0.69793781502915 196.967 *3 Ge 0.30777789091702 0.00000000000000 0.06443907623135 72.640 4 Ge 0.69222210908298 0.00000000000000 0.06443907623135 72.640 5 Ge 0.80777789091702 0.50000000000000 0.93556092376865 72.640 6 Ge 0.19222210908298 0.50000000000000 0.93556092376865 72.640 *7 Ge 0.00000000000000 0.39388555877691 0.66585238057273 72.640 8 Ge 0.00000000000000 0.60611444122309 0.66585238057273 72.640 9 Ge 0.50000000000000 0.10611444122309 0.33414761942727 72.640 10 Ge 0.50000000000000 0.89388555877691 0.33414761942727 72.640 *11 Cs 0.00000000000000 0.76608840093103 0.15645059004543 132.905 12 Cs 0.00000000000000 0.23391159906897 0.15645059004543 132.905 13 Cs 0.50000000000000 0.73391159906897 0.84354940995456 132.905 14 Cs 0.50000000000000 0.26608840093103 0.84354940995456 132.905 *15 Cs 0.00000000000000 0.00000000000000 0.56613181883732 132.905 16 Cs 0.50000000000000 0.50000000000000 0.43386818116268 132.905-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.089774100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.918263219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.109424489999999Atomic positions (fractional): *1 Au 0.00000000000000 0.50000000000000 0.30206218497085 196.967 > 1 2 Au 0.50000000000000 0.00000000000000 0.69793781502915 196.967 > 2 *3 Ge 0.30777789091702 0.00000000000000 0.06443907623135 72.640 > 3 4 Ge 0.69222210908298 0.00000000000000 0.06443907623135 72.640 > 4 5 Ge 0.80777789091702 0.50000000000000 0.93556092376865 72.640 > 5 6 Ge 0.19222210908298 0.50000000000000 0.93556092376865 72.640 > 6 *7 Ge 0.00000000000000 0.39388555877691 0.66585238057273 72.640 > 7 8 Ge 0.00000000000000 0.60611444122309 0.66585238057273 72.640 > 8 9 Ge 0.50000000000000 0.10611444122309 0.33414761942727 72.640 > 9 10 Ge 0.50000000000000 0.89388555877691 0.33414761942727 72.640 > 10 *11 Cs 0.00000000000000 0.76608840093103 0.15645059004543 132.905 > 11 12 Cs 0.00000000000000 0.23391159906897 0.15645059004543 132.905 > 12 13 Cs 0.50000000000000 0.73391159906897 0.84354940995456 132.905 > 13 14 Cs 0.50000000000000 0.26608840093103 0.84354940995456 132.905 > 14 *15 Cs 0.00000000000000 0.00000000000000 0.56613181883732 132.905 > 15 16 Cs 0.50000000000000 0.50000000000000 0.43386818116268 132.905 > 16-------------------------------- super cell --------------------------------Lattice vectors: a 14.179548199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.918263219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.328273469999999Atomic positions (fractional): *1 Au 0.00000000000000 0.50000000000000 0.10068739499028 196.967 > 1 2 Au 0.50000000000000 0.50000000000000 0.10068739499028 196.967 > 1 3 Au 0.00000000000000 0.50000000000000 0.43402072832362 196.967 > 1 4 Au 0.50000000000000 0.50000000000000 0.43402072832362 196.967 > 1 5 Au 0.00000000000000 0.50000000000000 0.76735406165695 196.967 > 1 6 Au 0.50000000000000 0.50000000000000 0.76735406165695 196.967 > 1 7 Au 0.25000000000000 0.00000000000000 0.23264593834305 196.967 > 2 8 Au 0.75000000000000 0.00000000000000 0.23264593834305 196.967 > 2 9 Au 0.25000000000000 0.00000000000000 0.56597927167638 196.967 > 2 10 Au 0.75000000000000 0.00000000000000 0.56597927167638 196.967 > 2 11 Au 0.25000000000000 0.00000000000000 0.89931260500972 196.967 > 2 12 Au 0.75000000000000 0.00000000000000 0.89931260500972 196.967 > 2 *13 Ge 0.15388894545851 0.00000000000000 0.02147969207712 72.640 > 3 14 Ge 0.65388894545851 0.00000000000000 0.02147969207712 72.640 > 3 15 Ge 0.15388894545851 0.00000000000000 0.35481302541045 72.640 > 3 16 Ge 0.65388894545851 0.00000000000000 0.35481302541045 72.640 > 3 17 Ge 0.15388894545851 0.00000000000000 0.68814635874378 72.640 > 3 18 Ge 0.65388894545851 0.00000000000000 0.68814635874378 72.640 > 3 19 Ge 0.34611105454149 0.00000000000000 0.02147969207712 72.640 > 4 20 Ge 0.84611105454149 0.00000000000000 0.02147969207712 72.640 > 4 21 Ge 0.34611105454149 0.00000000000000 0.35481302541045 72.640 > 4 22 Ge 0.84611105454149 0.00000000000000 0.35481302541045 72.640 > 4 23 Ge 0.34611105454149 0.00000000000000 0.68814635874378 72.640 > 4 24 Ge 0.84611105454149 0.00000000000000 0.68814635874378 72.640 > 4 25 Ge 0.40388894545851 0.50000000000000 0.31185364125622 72.640 > 5 26 Ge 0.90388894545851 0.50000000000000 0.31185364125622 72.640 > 5 27 Ge 0.40388894545851 0.50000000000000 0.64518697458955 72.640 > 5 28 Ge 0.90388894545851 0.50000000000000 0.64518697458955 72.640 > 5 29 Ge 0.40388894545851 0.50000000000000 0.97852030792288 72.640 > 5 30 Ge 0.90388894545851 0.50000000000000 0.97852030792288 72.640 > 5 31 Ge 0.09611105454149 0.50000000000000 0.31185364125622 72.640 > 6 32 Ge 0.59611105454149 0.50000000000000 0.31185364125622 72.640 > 6 33 Ge 0.09611105454149 0.50000000000000 0.64518697458955 72.640 > 6 34 Ge 0.59611105454149 0.50000000000000 0.64518697458955 72.640 > 6 35 Ge 0.09611105454149 0.50000000000000 0.97852030792288 72.640 > 6 36 Ge 0.59611105454149 0.50000000000000 0.97852030792288 72.640 > 6 *37 Ge 0.00000000000000 0.39388555877691 0.22195079352424 72.640 > 7 38 Ge 0.50000000000000 0.39388555877691 0.22195079352424 72.640 > 7 39 Ge 0.00000000000000 0.39388555877691 0.55528412685758 72.640 > 7 40 Ge 0.50000000000000 0.39388555877691 0.55528412685758 72.640 > 7 41 Ge 0.00000000000000 0.39388555877691 0.88861746019091 72.640 > 7 42 Ge 0.50000000000000 0.39388555877691 0.88861746019091 72.640 > 7 43 Ge 0.00000000000000 0.60611444122309 0.22195079352424 72.640 > 8 44 Ge 0.50000000000000 0.60611444122309 0.22195079352424 72.640 > 8 45 Ge 0.00000000000000 0.60611444122309 0.55528412685758 72.640 > 8 46 Ge 0.50000000000000 0.60611444122309 0.55528412685758 72.640 > 8 47 Ge 0.00000000000000 0.60611444122309 0.88861746019091 72.640 > 8 48 Ge 0.50000000000000 0.60611444122309 0.88861746019091 72.640 > 8 49 Ge 0.25000000000000 0.10611444122309 0.11138253980909 72.640 > 9 50 Ge 0.75000000000000 0.10611444122309 0.11138253980909 72.640 > 9 51 Ge 0.25000000000000 0.10611444122309 0.44471587314242 72.640 > 9 52 Ge 0.75000000000000 0.10611444122309 0.44471587314242 72.640 > 9 53 Ge 0.25000000000000 0.10611444122309 0.77804920647576 72.640 > 9 54 Ge 0.75000000000000 0.10611444122309 0.77804920647576 72.640 > 9 55 Ge 0.25000000000000 0.89388555877691 0.11138253980909 72.640 > 10 56 Ge 0.75000000000000 0.89388555877691 0.11138253980909 72.640 > 10 57 Ge 0.25000000000000 0.89388555877691 0.44471587314242 72.640 > 10 58 Ge 0.75000000000000 0.89388555877691 0.44471587314242 72.640 > 10 59 Ge 0.25000000000000 0.89388555877691 0.77804920647576 72.640 > 10 60 Ge 0.75000000000000 0.89388555877691 0.77804920647576 72.640 > 10 *61 Cs 0.00000000000000 0.76608840093103 0.05215019668181 132.905 > 11 62 Cs 0.50000000000000 0.76608840093103 0.05215019668181 132.905 > 11 63 Cs 0.00000000000000 0.76608840093103 0.38548353001514 132.905 > 11 64 Cs 0.50000000000000 0.76608840093103 0.38548353001514 132.905 > 11 65 Cs 0.00000000000000 0.76608840093103 0.71881686334848 132.905 > 11 66 Cs 0.50000000000000 0.76608840093103 0.71881686334848 132.905 > 11 67 Cs 0.00000000000000 0.23391159906897 0.05215019668181 132.905 > 12 68 Cs 0.50000000000000 0.23391159906897 0.05215019668181 132.905 > 12 69 Cs 0.00000000000000 0.23391159906897 0.38548353001514 132.905 > 12 70 Cs 0.50000000000000 0.23391159906897 0.38548353001514 132.905 > 12 71 Cs 0.00000000000000 0.23391159906897 0.71881686334848 132.905 > 12 72 Cs 0.50000000000000 0.23391159906897 0.71881686334848 132.905 > 12 73 Cs 0.25000000000000 0.73391159906897 0.28118313665152 132.905 > 13 74 Cs 0.75000000000000 0.73391159906897 0.28118313665152 132.905 > 13 75 Cs 0.25000000000000 0.73391159906897 0.61451646998485 132.905 > 13 76 Cs 0.75000000000000 0.73391159906897 0.61451646998485 132.905 > 13 77 Cs 0.25000000000000 0.73391159906897 0.94784980331819 132.905 > 13 78 Cs 0.75000000000000 0.73391159906897 0.94784980331819 132.905 > 13 79 Cs 0.25000000000000 0.26608840093103 0.28118313665152 132.905 > 14 80 Cs 0.75000000000000 0.26608840093103 0.28118313665152 132.905 > 14 81 Cs 0.25000000000000 0.26608840093103 0.61451646998485 132.905 > 14 82 Cs 0.75000000000000 0.26608840093103 0.61451646998485 132.905 > 14 83 Cs 0.25000000000000 0.26608840093103 0.94784980331819 132.905 > 14 84 Cs 0.75000000000000 0.26608840093103 0.94784980331819 132.905 > 14 *85 Cs 0.00000000000000 0.00000000000000 0.18871060627911 132.905 > 15 86 Cs 0.50000000000000 0.00000000000000 0.18871060627911 132.905 > 15 87 Cs 0.00000000000000 0.00000000000000 0.52204393961244 132.905 > 15 88 Cs 0.50000000000000 0.00000000000000 0.52204393961244 132.905 > 15 89 Cs 0.00000000000000 0.00000000000000 0.85537727294577 132.905 > 15 90 Cs 0.50000000000000 0.00000000000000 0.85537727294577 132.905 > 15 91 Cs 0.25000000000000 0.50000000000000 0.14462272705423 132.905 > 16 92 Cs 0.75000000000000 0.50000000000000 0.14462272705423 132.905 > 16 93 Cs 0.25000000000000 0.50000000000000 0.47795606038756 132.905 > 16 94 Cs 0.75000000000000 0.50000000000000 0.47795606038756 132.905 > 16 95 Cs 0.25000000000000 0.50000000000000 0.81128939372089 132.905 > 16 96 Cs 0.75000000000000 0.50000000000000 0.81128939372089 132.905 > 16----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.9523880 0.0000000 0.0000000 0.0000000 6.3586953 0.0000000 0.0000000 0.0000000 20.5304095-------------------------- Born effective charges -------------------------- 1 Au -0.6078507 0.0000000 0.0000000 0.0000000 -0.7577640 0.0000000 0.0000000 0.0000000 1.8933398 2 Au -0.6078507 0.0000000 0.0000000 0.0000000 -0.7577640 0.0000000 0.0000000 0.0000000 1.8933398 3 Ge -1.0300484 0.0000000 0.2174696 0.0000000 -0.6750613 0.0000000 -0.1435859 0.0000000 -1.3556014 4 Ge -1.0300484 0.0000000 -0.2174696 0.0000000 -0.6750613 0.0000000 0.1435859 0.0000000 -1.3556014 5 Ge -1.0300484 0.0000000 -0.2174696 0.0000000 -0.6750613 0.0000000 0.1435859 0.0000000 -1.3556014 6 Ge -1.0300484 0.0000000 0.2174696 0.0000000 -0.6750613 0.0000000 -0.1435859 0.0000000 -1.3556014 7 Ge -0.7473740 0.0000000 0.0000000 0.0000000 -1.0095264 0.0788223 0.0000000 -0.3710765 -1.2310482 8 Ge -0.7473740 0.0000000 0.0000000 0.0000000 -1.0095264 -0.0788223 0.0000000 0.3710765 -1.2310482 9 Ge -0.7473740 0.0000000 0.0000000 0.0000000 -1.0095264 0.0788223 0.0000000 -0.3710765 -1.2310482 10 Ge -0.7473740 0.0000000 0.0000000 0.0000000 -1.0095264 -0.0788223 0.0000000 0.3710765 -1.2310482 11 Cs 0.9938321 0.0000000 0.0000000 0.0000000 1.6012307 0.0927883 0.0000000 0.1439943 0.8297177 12 Cs 0.9938321 0.0000000 0.0000000 0.0000000 1.6012307 -0.0927883 0.0000000 -0.1439943 0.8297177 13 Cs 0.9938321 0.0000000 0.0000000 0.0000000 1.6012307 0.0927883 0.0000000 0.1439943 0.8297177 14 Cs 0.9938321 0.0000000 0.0000000 0.0000000 1.6012307 -0.0927883 0.0000000 -0.1439943 0.8297177 15 Cs 2.1750311 0.0000000 0.0000000 0.0000000 0.9244781 0.0000000 0.0000000 0.0000000 1.6205243 16 Cs 2.1750311 0.0000000 0.0000000 0.0000000 0.9244781 0.0000000 0.0000000 0.0000000 1.6205243----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 288/288Permutation basis: 7248/7248Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 978Number of blocks in projector: 978Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 180Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 170Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 170Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 170Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 96Use standard eigh solver.Tree of FC basis block matrices:- (978, 957), data: False|-- (96, 96), data: True|-- (170, 165), data: True|-- (170, 165), data: True|-- (170, 165), data: True|-- (180, 178), data: True|-- (192, 188), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.004Solver_block: 100 / 240 - Time: 0.252Solver_block: 200 / 240 - Time: 0.219Solver_block: 240 / 240 - Time: 0.101Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.585--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288Permutation basis: 7248/7248Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 978Number of blocks in projector: 978Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 180Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 170Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 170Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 170Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 96Use standard eigh solver.Tree of FC basis block matrices:- (978, 957), data: False|-- (96, 96), data: True|-- (170, 165), data: True|-- (170, 165), data: True|-- (170, 165), data: True|-- (180, 178), data: True|-- (192, 188), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 09:49:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:49:59]-------------------------Compiled with OpenMP support (max 32 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 1 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pmmn (59)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.089774100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.918263219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.109424489999999Atomic positions (fractional): 1 Au 0.00000000000000 0.50000000000000 0.30206218497085 196.967 2 Au 0.50000000000000 0.00000000000000 0.69793781502915 196.967 3 Ge 0.30777789091702 0.00000000000000 0.06443907623135 72.640 4 Ge 0.69222210908298 0.00000000000000 0.06443907623135 72.640 5 Ge 0.80777789091702 0.50000000000000 0.93556092376865 72.640 6 Ge 0.19222210908298 0.50000000000000 0.93556092376865 72.640 7 Ge 0.00000000000000 0.39388555877691 0.66585238057273 72.640 8 Ge 0.00000000000000 0.60611444122309 0.66585238057273 72.640 9 Ge 0.50000000000000 0.10611444122309 0.33414761942727 72.640 10 Ge 0.50000000000000 0.89388555877691 0.33414761942727 72.640 11 Cs 0.00000000000000 0.76608840093103 0.15645059004543 132.905 12 Cs 0.00000000000000 0.23391159906897 0.15645059004543 132.905 13 Cs 0.50000000000000 0.73391159906897 0.84354940995456 132.905 14 Cs 0.50000000000000 0.26608840093103 0.84354940995456 132.905 15 Cs 0.00000000000000 0.00000000000000 0.56613181883732 132.905 16 Cs 0.50000000000000 0.50000000000000 0.43386818116268 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 14.179548199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.918263219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.328273469999999Atomic positions (fractional): 1 Au 0.00000000000000 0.50000000000000 0.10068739499028 196.967 > 1 2 Au 0.50000000000000 0.50000000000000 0.10068739499028 196.967 > 1 3 Au 0.00000000000000 0.50000000000000 0.43402072832362 196.967 > 1 4 Au 0.50000000000000 0.50000000000000 0.43402072832362 196.967 > 1 5 Au 0.00000000000000 0.50000000000000 0.76735406165695 196.967 > 1 6 Au 0.50000000000000 0.50000000000000 0.76735406165695 196.967 > 1 7 Au 0.25000000000000 0.00000000000000 0.23264593834305 196.967 > 7 8 Au 0.75000000000000 0.00000000000000 0.23264593834305 196.967 > 7 9 Au 0.25000000000000 0.00000000000000 0.56597927167638 196.967 > 7 10 Au 0.75000000000000 0.00000000000000 0.56597927167638 196.967 > 7 11 Au 0.25000000000000 0.00000000000000 0.89931260500972 196.967 > 7 12 Au 0.75000000000000 0.00000000000000 0.89931260500972 196.967 > 7 13 Ge 0.15388894545851 0.00000000000000 0.02147969207712 72.640 > 13 14 Ge 0.65388894545851 0.00000000000000 0.02147969207712 72.640 > 13 15 Ge 0.15388894545851 0.00000000000000 0.35481302541045 72.640 > 13 16 Ge 0.65388894545851 0.00000000000000 0.35481302541045 72.640 > 13 17 Ge 0.15388894545851 0.00000000000000 0.68814635874378 72.640 > 13 18 Ge 0.65388894545851 0.00000000000000 0.68814635874378 72.640 > 13 19 Ge 0.34611105454149 0.00000000000000 0.02147969207712 72.640 > 19 20 Ge 0.84611105454149 0.00000000000000 0.02147969207712 72.640 > 19 21 Ge 0.34611105454149 0.00000000000000 0.35481302541045 72.640 > 19 22 Ge 0.84611105454149 0.00000000000000 0.35481302541045 72.640 > 19 23 Ge 0.34611105454149 0.00000000000000 0.68814635874378 72.640 > 19 24 Ge 0.84611105454149 0.00000000000000 0.68814635874378 72.640 > 19 25 Ge 0.40388894545851 0.50000000000000 0.31185364125622 72.640 > 25 26 Ge 0.90388894545851 0.50000000000000 0.31185364125622 72.640 > 25 27 Ge 0.40388894545851 0.50000000000000 0.64518697458955 72.640 > 25 28 Ge 0.90388894545851 0.50000000000000 0.64518697458955 72.640 > 25 29 Ge 0.40388894545851 0.50000000000000 0.97852030792288 72.640 > 25 30 Ge 0.90388894545851 0.50000000000000 0.97852030792288 72.640 > 25 31 Ge 0.09611105454149 0.50000000000000 0.31185364125622 72.640 > 31 32 Ge 0.59611105454149 0.50000000000000 0.31185364125622 72.640 > 31 33 Ge 0.09611105454149 0.50000000000000 0.64518697458955 72.640 > 31 34 Ge 0.59611105454149 0.50000000000000 0.64518697458955 72.640 > 31 35 Ge 0.09611105454149 0.50000000000000 0.97852030792288 72.640 > 31 36 Ge 0.59611105454149 0.50000000000000 0.97852030792288 72.640 > 31 37 Ge 0.00000000000000 0.39388555877691 0.22195079352424 72.640 > 37 38 Ge 0.50000000000000 0.39388555877691 0.22195079352424 72.640 > 37 39 Ge 0.00000000000000 0.39388555877691 0.55528412685758 72.640 > 37 40 Ge 0.50000000000000 0.39388555877691 0.55528412685758 72.640 > 37 41 Ge 0.00000000000000 0.39388555877691 0.88861746019091 72.640 > 37 42 Ge 0.50000000000000 0.39388555877691 0.88861746019091 72.640 > 37 43 Ge 0.00000000000000 0.60611444122309 0.22195079352424 72.640 > 43 44 Ge 0.50000000000000 0.60611444122309 0.22195079352424 72.640 > 43 45 Ge 0.00000000000000 0.60611444122309 0.55528412685758 72.640 > 43 46 Ge 0.50000000000000 0.60611444122309 0.55528412685758 72.640 > 43 47 Ge 0.00000000000000 0.60611444122309 0.88861746019091 72.640 > 43 48 Ge 0.50000000000000 0.60611444122309 0.88861746019091 72.640 > 43 49 Ge 0.25000000000000 0.10611444122309 0.11138253980909 72.640 > 49 50 Ge 0.75000000000000 0.10611444122309 0.11138253980909 72.640 > 49 51 Ge 0.25000000000000 0.10611444122309 0.44471587314242 72.640 > 49 52 Ge 0.75000000000000 0.10611444122309 0.44471587314242 72.640 > 49 53 Ge 0.25000000000000 0.10611444122309 0.77804920647576 72.640 > 49 54 Ge 0.75000000000000 0.10611444122309 0.77804920647576 72.640 > 49 55 Ge 0.25000000000000 0.89388555877691 0.11138253980909 72.640 > 55 56 Ge 0.75000000000000 0.89388555877691 0.11138253980909 72.640 > 55 57 Ge 0.25000000000000 0.89388555877691 0.44471587314242 72.640 > 55 58 Ge 0.75000000000000 0.89388555877691 0.44471587314242 72.640 > 55 59 Ge 0.25000000000000 0.89388555877691 0.77804920647576 72.640 > 55 60 Ge 0.75000000000000 0.89388555877691 0.77804920647576 72.640 > 55 61 Cs 0.00000000000000 0.76608840093103 0.05215019668181 132.905 > 61 62 Cs 0.50000000000000 0.76608840093103 0.05215019668181 132.905 > 61 63 Cs 0.00000000000000 0.76608840093103 0.38548353001514 132.905 > 61 64 Cs 0.50000000000000 0.76608840093103 0.38548353001514 132.905 > 61 65 Cs 0.00000000000000 0.76608840093103 0.71881686334848 132.905 > 61 66 Cs 0.50000000000000 0.76608840093103 0.71881686334848 132.905 > 61 67 Cs 0.00000000000000 0.23391159906897 0.05215019668181 132.905 > 67 68 Cs 0.50000000000000 0.23391159906897 0.05215019668181 132.905 > 67 69 Cs 0.00000000000000 0.23391159906897 0.38548353001514 132.905 > 67 70 Cs 0.50000000000000 0.23391159906897 0.38548353001514 132.905 > 67 71 Cs 0.00000000000000 0.23391159906897 0.71881686334848 132.905 > 67 72 Cs 0.50000000000000 0.23391159906897 0.71881686334848 132.905 > 67 73 Cs 0.25000000000000 0.73391159906897 0.28118313665152 132.905 > 73 74 Cs 0.75000000000000 0.73391159906897 0.28118313665152 132.905 > 73 75 Cs 0.25000000000000 0.73391159906897 0.61451646998485 132.905 > 73 76 Cs 0.75000000000000 0.73391159906897 0.61451646998485 132.905 > 73 77 Cs 0.25000000000000 0.73391159906897 0.94784980331819 132.905 > 73 78 Cs 0.75000000000000 0.73391159906897 0.94784980331819 132.905 > 73 79 Cs 0.25000000000000 0.26608840093103 0.28118313665152 132.905 > 79 80 Cs 0.75000000000000 0.26608840093103 0.28118313665152 132.905 > 79 81 Cs 0.25000000000000 0.26608840093103 0.61451646998485 132.905 > 79 82 Cs 0.75000000000000 0.26608840093103 0.61451646998485 132.905 > 79 83 Cs 0.25000000000000 0.26608840093103 0.94784980331819 132.905 > 79 84 Cs 0.75000000000000 0.26608840093103 0.94784980331819 132.905 > 79 85 Cs 0.00000000000000 0.00000000000000 0.18871060627911 132.905 > 85 86 Cs 0.50000000000000 0.00000000000000 0.18871060627911 132.905 > 85 87 Cs 0.00000000000000 0.00000000000000 0.52204393961244 132.905 > 85 88 Cs 0.50000000000000 0.00000000000000 0.52204393961244 132.905 > 85 89 Cs 0.00000000000000 0.00000000000000 0.85537727294577 132.905 > 85 90 Cs 0.50000000000000 0.00000000000000 0.85537727294577 132.905 > 85 91 Cs 0.25000000000000 0.50000000000000 0.14462272705423 132.905 > 91 92 Cs 0.75000000000000 0.50000000000000 0.14462272705423 132.905 > 91 93 Cs 0.25000000000000 0.50000000000000 0.47795606038756 132.905 > 91 94 Cs 0.75000000000000 0.50000000000000 0.47795606038756 132.905 > 91 95 Cs 0.25000000000000 0.50000000000000 0.81128939372089 132.905 > 91 96 Cs 0.75000000000000 0.50000000000000 0.81128939372089 132.905 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.9523880 0.0000000 0.0000000 0.0000000 6.3586953 0.0000000 0.0000000 0.0000000 20.5304095-------------------------- Born effective charges -------------------------- 1 Au -0.6078507 0.0000000 0.0000000 0.0000000 -0.7577640 0.0000000 0.0000000 0.0000000 1.8933398 2 Au -0.6078507 0.0000000 0.0000000 0.0000000 -0.7577640 0.0000000 0.0000000 0.0000000 1.8933398 3 Ge -1.0300484 0.0000000 0.2174696 0.0000000 -0.6750613 0.0000000 -0.1435859 0.0000000 -1.3556014 4 Ge -1.0300484 0.0000000 -0.2174696 0.0000000 -0.6750613 0.0000000 0.1435859 0.0000000 -1.3556014 5 Ge -1.0300484 0.0000000 -0.2174696 0.0000000 -0.6750613 0.0000000 0.1435859 0.0000000 -1.3556014 6 Ge -1.0300484 0.0000000 0.2174696 0.0000000 -0.6750613 0.0000000 -0.1435859 0.0000000 -1.3556014 7 Ge -0.7473740 0.0000000 0.0000000 0.0000000 -1.0095264 0.0788223 0.0000000 -0.3710765 -1.2310482 8 Ge -0.7473740 0.0000000 0.0000000 0.0000000 -1.0095264 -0.0788223 0.0000000 0.3710765 -1.2310482 9 Ge -0.7473740 0.0000000 0.0000000 0.0000000 -1.0095264 0.0788223 0.0000000 -0.3710765 -1.2310482 10 Ge -0.7473740 0.0000000 0.0000000 0.0000000 -1.0095264 -0.0788223 0.0000000 0.3710765 -1.2310482 11 Cs 0.9938321 0.0000000 0.0000000 0.0000000 1.6012307 0.0927883 0.0000000 0.1439943 0.8297177 12 Cs 0.9938321 0.0000000 0.0000000 0.0000000 1.6012307 -0.0927883 0.0000000 -0.1439943 0.8297177 13 Cs 0.9938321 0.0000000 0.0000000 0.0000000 1.6012307 0.0927883 0.0000000 0.1439943 0.8297177 14 Cs 0.9938321 0.0000000 0.0000000 0.0000000 1.6012307 -0.0927883 0.0000000 -0.1439943 0.8297177 15 Cs 2.1750311 0.0000000 0.0000000 0.0000000 0.9244781 0.0000000 0.0000000 0.0000000 1.6205243 16 Cs 2.1750311 0.0000000 0.0000000 0.0000000 0.9244781 0.0000000 0.0000000 0.0000000 1.6205243----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 13, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 37, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 61, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 85, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:50:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:50:13]-------------------------Compiled with OpenMP support (max 32 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 1 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pmmn (59)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.089774100000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.918263219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.109424489999999Atomic positions (fractional): 1 Au 0.00000000000000 0.50000000000000 0.30206218497085 196.967 2 Au 0.50000000000000 0.00000000000000 0.69793781502915 196.967 3 Ge 0.30777789091702 0.00000000000000 0.06443907623135 72.640 4 Ge 0.69222210908298 0.00000000000000 0.06443907623135 72.640 5 Ge 0.80777789091702 0.50000000000000 0.93556092376865 72.640 6 Ge 0.19222210908298 0.50000000000000 0.93556092376865 72.640 7 Ge 0.00000000000000 0.39388555877691 0.66585238057273 72.640 8 Ge 0.00000000000000 0.60611444122309 0.66585238057273 72.640 9 Ge 0.50000000000000 0.10611444122309 0.33414761942727 72.640 10 Ge 0.50000000000000 0.89388555877691 0.33414761942727 72.640 11 Cs 0.00000000000000 0.76608840093103 0.15645059004543 132.905 12 Cs 0.00000000000000 0.23391159906897 0.15645059004543 132.905 13 Cs 0.50000000000000 0.73391159906897 0.84354940995456 132.905 14 Cs 0.50000000000000 0.26608840093103 0.84354940995456 132.905 15 Cs 0.00000000000000 0.00000000000000 0.56613181883732 132.905 16 Cs 0.50000000000000 0.50000000000000 0.43386818116268 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 14.179548199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.918263219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.328273469999999Atomic positions (fractional): 1 Au 0.00000000000000 0.50000000000000 0.10068739499028 196.967 > 1 2 Au 0.50000000000000 0.50000000000000 0.10068739499028 196.967 > 1 3 Au 0.00000000000000 0.50000000000000 0.43402072832362 196.967 > 1 4 Au 0.50000000000000 0.50000000000000 0.43402072832362 196.967 > 1 5 Au 0.00000000000000 0.50000000000000 0.76735406165695 196.967 > 1 6 Au 0.50000000000000 0.50000000000000 0.76735406165695 196.967 > 1 7 Au 0.25000000000000 0.00000000000000 0.23264593834305 196.967 > 7 8 Au 0.75000000000000 0.00000000000000 0.23264593834305 196.967 > 7 9 Au 0.25000000000000 0.00000000000000 0.56597927167638 196.967 > 7 10 Au 0.75000000000000 0.00000000000000 0.56597927167638 196.967 > 7 11 Au 0.25000000000000 0.00000000000000 0.89931260500972 196.967 > 7 12 Au 0.75000000000000 0.00000000000000 0.89931260500972 196.967 > 7 13 Ge 0.15388894545851 0.00000000000000 0.02147969207712 72.640 > 13 14 Ge 0.65388894545851 0.00000000000000 0.02147969207712 72.640 > 13 15 Ge 0.15388894545851 0.00000000000000 0.35481302541045 72.640 > 13 16 Ge 0.65388894545851 0.00000000000000 0.35481302541045 72.640 > 13 17 Ge 0.15388894545851 0.00000000000000 0.68814635874378 72.640 > 13 18 Ge 0.65388894545851 0.00000000000000 0.68814635874378 72.640 > 13 19 Ge 0.34611105454149 0.00000000000000 0.02147969207712 72.640 > 19 20 Ge 0.84611105454149 0.00000000000000 0.02147969207712 72.640 > 19 21 Ge 0.34611105454149 0.00000000000000 0.35481302541045 72.640 > 19 22 Ge 0.84611105454149 0.00000000000000 0.35481302541045 72.640 > 19 23 Ge 0.34611105454149 0.00000000000000 0.68814635874378 72.640 > 19 24 Ge 0.84611105454149 0.00000000000000 0.68814635874378 72.640 > 19 25 Ge 0.40388894545851 0.50000000000000 0.31185364125622 72.640 > 25 26 Ge 0.90388894545851 0.50000000000000 0.31185364125622 72.640 > 25 27 Ge 0.40388894545851 0.50000000000000 0.64518697458955 72.640 > 25 28 Ge 0.90388894545851 0.50000000000000 0.64518697458955 72.640 > 25 29 Ge 0.40388894545851 0.50000000000000 0.97852030792288 72.640 > 25 30 Ge 0.90388894545851 0.50000000000000 0.97852030792288 72.640 > 25 31 Ge 0.09611105454149 0.50000000000000 0.31185364125622 72.640 > 31 32 Ge 0.59611105454149 0.50000000000000 0.31185364125622 72.640 > 31 33 Ge 0.09611105454149 0.50000000000000 0.64518697458955 72.640 > 31 34 Ge 0.59611105454149 0.50000000000000 0.64518697458955 72.640 > 31 35 Ge 0.09611105454149 0.50000000000000 0.97852030792288 72.640 > 31 36 Ge 0.59611105454149 0.50000000000000 0.97852030792288 72.640 > 31 37 Ge 0.00000000000000 0.39388555877691 0.22195079352424 72.640 > 37 38 Ge 0.50000000000000 0.39388555877691 0.22195079352424 72.640 > 37 39 Ge 0.00000000000000 0.39388555877691 0.55528412685758 72.640 > 37 40 Ge 0.50000000000000 0.39388555877691 0.55528412685758 72.640 > 37 41 Ge 0.00000000000000 0.39388555877691 0.88861746019091 72.640 > 37 42 Ge 0.50000000000000 0.39388555877691 0.88861746019091 72.640 > 37 43 Ge 0.00000000000000 0.60611444122309 0.22195079352424 72.640 > 43 44 Ge 0.50000000000000 0.60611444122309 0.22195079352424 72.640 > 43 45 Ge 0.00000000000000 0.60611444122309 0.55528412685758 72.640 > 43 46 Ge 0.50000000000000 0.60611444122309 0.55528412685758 72.640 > 43 47 Ge 0.00000000000000 0.60611444122309 0.88861746019091 72.640 > 43 48 Ge 0.50000000000000 0.60611444122309 0.88861746019091 72.640 > 43 49 Ge 0.25000000000000 0.10611444122309 0.11138253980909 72.640 > 49 50 Ge 0.75000000000000 0.10611444122309 0.11138253980909 72.640 > 49 51 Ge 0.25000000000000 0.10611444122309 0.44471587314242 72.640 > 49 52 Ge 0.75000000000000 0.10611444122309 0.44471587314242 72.640 > 49 53 Ge 0.25000000000000 0.10611444122309 0.77804920647576 72.640 > 49 54 Ge 0.75000000000000 0.10611444122309 0.77804920647576 72.640 > 49 55 Ge 0.25000000000000 0.89388555877691 0.11138253980909 72.640 > 55 56 Ge 0.75000000000000 0.89388555877691 0.11138253980909 72.640 > 55 57 Ge 0.25000000000000 0.89388555877691 0.44471587314242 72.640 > 55 58 Ge 0.75000000000000 0.89388555877691 0.44471587314242 72.640 > 55 59 Ge 0.25000000000000 0.89388555877691 0.77804920647576 72.640 > 55 60 Ge 0.75000000000000 0.89388555877691 0.77804920647576 72.640 > 55 61 Cs 0.00000000000000 0.76608840093103 0.05215019668181 132.905 > 61 62 Cs 0.50000000000000 0.76608840093103 0.05215019668181 132.905 > 61 63 Cs 0.00000000000000 0.76608840093103 0.38548353001514 132.905 > 61 64 Cs 0.50000000000000 0.76608840093103 0.38548353001514 132.905 > 61 65 Cs 0.00000000000000 0.76608840093103 0.71881686334848 132.905 > 61 66 Cs 0.50000000000000 0.76608840093103 0.71881686334848 132.905 > 61 67 Cs 0.00000000000000 0.23391159906897 0.05215019668181 132.905 > 67 68 Cs 0.50000000000000 0.23391159906897 0.05215019668181 132.905 > 67 69 Cs 0.00000000000000 0.23391159906897 0.38548353001514 132.905 > 67 70 Cs 0.50000000000000 0.23391159906897 0.38548353001514 132.905 > 67 71 Cs 0.00000000000000 0.23391159906897 0.71881686334848 132.905 > 67 72 Cs 0.50000000000000 0.23391159906897 0.71881686334848 132.905 > 67 73 Cs 0.25000000000000 0.73391159906897 0.28118313665152 132.905 > 73 74 Cs 0.75000000000000 0.73391159906897 0.28118313665152 132.905 > 73 75 Cs 0.25000000000000 0.73391159906897 0.61451646998485 132.905 > 73 76 Cs 0.75000000000000 0.73391159906897 0.61451646998485 132.905 > 73 77 Cs 0.25000000000000 0.73391159906897 0.94784980331819 132.905 > 73 78 Cs 0.75000000000000 0.73391159906897 0.94784980331819 132.905 > 73 79 Cs 0.25000000000000 0.26608840093103 0.28118313665152 132.905 > 79 80 Cs 0.75000000000000 0.26608840093103 0.28118313665152 132.905 > 79 81 Cs 0.25000000000000 0.26608840093103 0.61451646998485 132.905 > 79 82 Cs 0.75000000000000 0.26608840093103 0.61451646998485 132.905 > 79 83 Cs 0.25000000000000 0.26608840093103 0.94784980331819 132.905 > 79 84 Cs 0.75000000000000 0.26608840093103 0.94784980331819 132.905 > 79 85 Cs 0.00000000000000 0.00000000000000 0.18871060627911 132.905 > 85 86 Cs 0.50000000000000 0.00000000000000 0.18871060627911 132.905 > 85 87 Cs 0.00000000000000 0.00000000000000 0.52204393961244 132.905 > 85 88 Cs 0.50000000000000 0.00000000000000 0.52204393961244 132.905 > 85 89 Cs 0.00000000000000 0.00000000000000 0.85537727294577 132.905 > 85 90 Cs 0.50000000000000 0.00000000000000 0.85537727294577 132.905 > 85 91 Cs 0.25000000000000 0.50000000000000 0.14462272705423 132.905 > 91 92 Cs 0.75000000000000 0.50000000000000 0.14462272705423 132.905 > 91 93 Cs 0.25000000000000 0.50000000000000 0.47795606038756 132.905 > 91 94 Cs 0.75000000000000 0.50000000000000 0.47795606038756 132.905 > 91 95 Cs 0.25000000000000 0.50000000000000 0.81128939372089 132.905 > 91 96 Cs 0.75000000000000 0.50000000000000 0.81128939372089 132.905 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.9523880 0.0000000 0.0000000 0.0000000 6.3586953 0.0000000 0.0000000 0.0000000 20.5304095-------------------------- Born effective charges -------------------------- 1 Au -0.6078507 0.0000000 0.0000000 0.0000000 -0.7577640 0.0000000 0.0000000 0.0000000 1.8933398 2 Au -0.6078507 0.0000000 0.0000000 0.0000000 -0.7577640 0.0000000 0.0000000 0.0000000 1.8933398 3 Ge -1.0300484 0.0000000 0.2174696 0.0000000 -0.6750613 0.0000000 -0.1435859 0.0000000 -1.3556014 4 Ge -1.0300484 0.0000000 -0.2174696 0.0000000 -0.6750613 0.0000000 0.1435859 0.0000000 -1.3556014 5 Ge -1.0300484 0.0000000 -0.2174696 0.0000000 -0.6750613 0.0000000 0.1435859 0.0000000 -1.3556014 6 Ge -1.0300484 0.0000000 0.2174696 0.0000000 -0.6750613 0.0000000 -0.1435859 0.0000000 -1.3556014 7 Ge -0.7473740 0.0000000 0.0000000 0.0000000 -1.0095264 0.0788223 0.0000000 -0.3710765 -1.2310482 8 Ge -0.7473740 0.0000000 0.0000000 0.0000000 -1.0095264 -0.0788223 0.0000000 0.3710765 -1.2310482 9 Ge -0.7473740 0.0000000 0.0000000 0.0000000 -1.0095264 0.0788223 0.0000000 -0.3710765 -1.2310482 10 Ge -0.7473740 0.0000000 0.0000000 0.0000000 -1.0095264 -0.0788223 0.0000000 0.3710765 -1.2310482 11 Cs 0.9938321 0.0000000 0.0000000 0.0000000 1.6012307 0.0927883 0.0000000 0.1439943 0.8297177 12 Cs 0.9938321 0.0000000 0.0000000 0.0000000 1.6012307 -0.0927883 0.0000000 -0.1439943 0.8297177 13 Cs 0.9938321 0.0000000 0.0000000 0.0000000 1.6012307 0.0927883 0.0000000 0.1439943 0.8297177 14 Cs 0.9938321 0.0000000 0.0000000 0.0000000 1.6012307 -0.0927883 0.0000000 -0.1439943 0.8297177 15 Cs 2.1750311 0.0000000 0.0000000 0.0000000 0.9244781 0.0000000 0.0000000 0.0000000 1.6205243 16 Cs 2.1750311 0.0000000 0.0000000 0.0000000 0.9244781 0.0000000 0.0000000 0.0000000 1.6205243----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 7 4 8 ]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: 0.50, Number of G-points: 289, Lambda: 0.18Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/60) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.556 ( 0.000 0.000 0.000) 0.000 0.737 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.827 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 0.000 0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 0.000) 0.000 1.259 ( 0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 4.965 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.786 ( 0.000 0.000 0.000) 0.000 5.792 ( 0.000 0.000 0.000) 0.000 6.031 ( 0.000 0.000 0.000) 0.000 6.039 ( 0.000 0.000 0.000) 0.000 6.071 ( 0.000 0.000 0.000) 0.000 6.073 ( 0.000 0.000 0.000) 0.000 6.075 ( 0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 7.843 ( 0.000 0.000 0.000) 0.000 7.859 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/60) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.220 ( 10.844 0.000 0.000) 10.844 0.222 ( 10.792 0.000 0.000) 10.792 0.467 ( 21.285 0.000 0.000) 21.285 0.690 ( -3.107 0.000 0.000) 3.107 0.736 ( 14.928 0.000 0.000) 14.928 0.770 ( 2.519 0.000 0.000) 2.519 0.817 ( -1.018 0.000 0.000) 1.018 0.967 ( 1.651 0.000 0.000) 1.651 1.076 ( 5.302 0.000 0.000) 5.302 1.118 ( 0.296 0.000 0.000) 0.296 1.219 ( 0.684 0.000 0.000) 0.684 1.274 ( 0.906 0.000 0.000) 0.906 1.396 ( -0.422 0.000 0.000) 0.422 1.412 ( 0.208 0.000 0.000) 0.208 1.562 ( -0.840 0.000 0.000) 0.840 1.563 ( -1.146 0.000 0.000) 1.146 1.633 ( 0.840 0.000 0.000) 0.840 1.700 ( -3.160 0.000 0.000) 3.160 1.729 ( -1.188 0.000 0.000) 1.188 1.745 ( -0.589 0.000 0.000) 0.589 1.894 ( 0.202 0.000 0.000) 0.202 1.912 ( -0.627 0.000 0.000) 0.627 2.018 ( 1.658 0.000 0.000) 1.658 2.045 ( -1.334 0.000 0.000) 1.334 2.066 ( 1.303 0.000 0.000) 1.303 2.128 ( -3.013 0.000 0.000) 3.013 2.205 ( -0.683 0.000 0.000) 0.683 2.292 ( -1.562 0.000 0.000) 1.562 2.416 ( -1.448 0.000 0.000) 1.448 2.421 ( -3.407 0.000 0.000) 3.407 3.533 ( 1.217 0.000 0.000) 1.217 3.562 ( 0.673 0.000 0.000) 0.673 3.692 ( -0.083 0.000 0.000) 0.083 3.693 ( -0.117 0.000 0.000) 0.117 3.728 ( -1.217 0.000 0.000) 1.217 3.746 ( -1.562 0.000 0.000) 1.562 4.970 ( 0.456 0.000 0.000) 0.456 4.991 ( 0.161 0.000 0.000) 0.161 5.783 ( -0.276 0.000 0.000) 0.276 5.788 ( -0.351 0.000 0.000) 0.351 6.027 ( -0.442 0.000 0.000) 0.442 6.031 ( -0.701 0.000 0.000) 0.701 6.072 ( -0.349 0.000 0.000) 0.349 6.077 ( 0.564 0.000 0.000) 0.564 6.078 ( -0.419 0.000 0.000) 0.419 6.080 ( 0.598 0.000 0.000) 0.598 7.841 ( -0.207 0.000 0.000) 0.207 7.855 ( -0.366 0.000 0.000) 0.366======================= Grid point 2 (3/60) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.429 ( 9.586 0.000 0.000) 9.586 0.429 ( 9.765 0.000 0.000) 9.765 0.647 ( -0.959 0.000 0.000) 0.959 0.720 ( 2.741 0.000 0.000) 2.741 0.789 ( -1.685 0.000 0.000) 1.685 0.933 ( -4.262 0.000 0.000) 4.262 0.957 ( 16.120 0.000 0.000) 16.120 1.054 ( 14.832 0.000 0.000) 14.832 1.176 ( 4.554 0.000 0.000) 4.554 1.204 ( 6.647 0.000 0.000) 6.647 1.236 ( 0.922 0.000 0.000) 0.922 1.282 ( -0.090 0.000 0.000) 0.090 1.381 ( -1.130 0.000 0.000) 1.130 1.433 ( 2.360 0.000 0.000) 2.360 1.529 ( -2.455 0.000 0.000) 2.455 1.542 ( -0.972 0.000 0.000) 0.972 1.619 ( -2.088 0.000 0.000) 2.088 1.624 ( -3.955 0.000 0.000) 3.955 1.728 ( 1.231 0.000 0.000) 1.231 1.734 ( -0.313 0.000 0.000) 0.313 1.893 ( -1.186 0.000 0.000) 1.186 1.893 ( -0.311 0.000 0.000) 0.311 2.009 ( -2.305 0.000 0.000) 2.305 2.045 ( -5.086 0.000 0.000) 5.086 2.057 ( 2.026 0.000 0.000) 2.026 2.106 ( 2.178 0.000 0.000) 2.178 2.194 ( -0.011 0.000 0.000) 0.011 2.249 ( -2.506 0.000 0.000) 2.506 2.328 ( -5.406 0.000 0.000) 5.406 2.373 ( -2.800 0.000 0.000) 2.800 3.561 ( 1.429 0.000 0.000) 1.429 3.578 ( 0.853 0.000 0.000) 0.853 3.690 ( -0.116 0.000 0.000) 0.116 3.690 ( -0.116 0.000 0.000) 0.116 3.698 ( -1.587 0.000 0.000) 1.587 3.708 ( -1.938 0.000 0.000) 1.938 4.981 ( 0.574 0.000 0.000) 0.574 4.994 ( 0.146 0.000 0.000) 0.146 5.778 ( -0.248 0.000 0.000) 0.248 5.781 ( -0.352 0.000 0.000) 0.352 6.015 ( -0.750 0.000 0.000) 0.750 6.016 ( -0.590 0.000 0.000) 0.590 6.063 ( -0.422 0.000 0.000) 0.422 6.067 ( -0.542 0.000 0.000) 0.542 6.090 ( 0.643 0.000 0.000) 0.643 6.093 ( 0.606 0.000 0.000) 0.606 7.836 ( -0.217 0.000 0.000) 0.217 7.846 ( -0.495 0.000 0.000) 0.495======================= Grid point 3 (4/60) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.595 ( 6.098 0.000 0.000) 6.098 0.603 ( 7.227 0.000 0.000) 7.227 0.644 ( 0.101 0.000 0.000) 0.101 0.710 ( -3.093 0.000 0.000) 3.093 0.763 ( 0.046 0.000 0.000) 0.046 0.828 ( -5.471 0.000 0.000) 5.471 1.232 ( 8.675 0.000 0.000) 8.675 1.254 ( 0.817 0.000 0.000) 0.817 1.260 ( 1.829 0.000 0.000) 1.829 1.266 ( 4.828 0.000 0.000) 4.828 1.282 ( 1.827 0.000 0.000) 1.827 1.325 ( 5.948 0.000 0.000) 5.948 1.345 ( -2.623 0.000 0.000) 2.623 1.451 ( -5.380 0.000 0.000) 5.380 1.515 ( 4.926 0.000 0.000) 4.926 1.531 ( 0.167 0.000 0.000) 0.167 1.557 ( -2.441 0.000 0.000) 2.441 1.580 ( -1.706 0.000 0.000) 1.706 1.743 ( 1.430 0.000 0.000) 1.430 1.760 ( 1.216 0.000 0.000) 1.216 1.873 ( -0.252 0.000 0.000) 0.252 1.885 ( -0.324 0.000 0.000) 0.324 1.940 ( -4.107 0.000 0.000) 4.107 1.945 ( -3.797 0.000 0.000) 3.797 2.096 ( 1.751 0.000 0.000) 1.751 2.123 ( -0.667 0.000 0.000) 0.667 2.210 ( -0.814 0.000 0.000) 0.814 2.229 ( 3.431 0.000 0.000) 3.431 2.232 ( -3.233 0.000 0.000) 3.233 2.306 ( -3.788 0.000 0.000) 3.788 3.584 ( 0.780 0.000 0.000) 0.780 3.590 ( 0.215 0.000 0.000) 0.215 3.673 ( -0.616 0.000 0.000) 0.616 3.677 ( -0.978 0.000 0.000) 0.978 3.688 ( -0.046 0.000 0.000) 0.046 3.688 ( -0.053 0.000 0.000) 0.053 4.991 ( 0.386 0.000 0.000) 0.386 4.995 ( -0.080 0.000 0.000) 0.080 5.774 ( -0.057 0.000 0.000) 0.057 5.775 ( -0.155 0.000 0.000) 0.155 6.005 ( -0.251 0.000 0.000) 0.251 6.006 ( -0.321 0.000 0.000) 0.321 6.057 ( -0.145 0.000 0.000) 0.145 6.059 ( -0.286 0.000 0.000) 0.286 6.100 ( 0.313 0.000 0.000) 0.313 6.101 ( 0.186 0.000 0.000) 0.186 7.834 ( 0.011 0.000 0.000) 0.011 7.837 ( -0.327 0.000 0.000) 0.327======================= Grid point 7 (5/60) =======================q-point: ( 0.00 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.206 ( 0.000 10.172 0.000) 10.172 0.236 ( 0.000 11.949 0.000) 11.949 0.418 ( 0.000 19.124 0.000) 19.124 0.510 ( 0.000 -4.632 0.000) 4.632 0.665 ( 0.000 -6.702 0.000) 6.702 0.767 ( 0.000 2.422 0.000) 2.422 0.935 ( 0.000 0.932 0.000) 0.932 0.973 ( 0.000 -0.653 0.000) 0.653 0.991 ( 0.000 0.249 0.000) 0.249 1.094 ( 0.000 -4.174 0.000) 4.174 1.215 ( 0.000 0.380 0.000) 0.380 1.247 ( 0.000 -1.045 0.000) 1.045 1.358 ( 0.000 -0.900 0.000) 0.900 1.478 ( 0.000 -6.101 0.000) 6.101 1.511 ( 0.000 4.092 0.000) 4.092 1.602 ( 0.000 2.417 0.000) 2.417 1.610 ( 0.000 -1.837 0.000) 1.837 1.712 ( 0.000 -2.227 0.000) 2.227 1.744 ( 0.000 -0.077 0.000) 0.077 1.798 ( 0.000 3.277 0.000) 3.277 1.885 ( 0.000 0.794 0.000) 0.794 1.914 ( 0.000 -0.446 0.000) 0.446 1.942 ( 0.000 -6.799 0.000) 6.799 1.971 ( 0.000 -2.325 0.000) 2.325 2.097 ( 0.000 2.963 0.000) 2.963 2.119 ( 0.000 0.732 0.000) 0.732 2.153 ( 0.000 -0.647 0.000) 0.647 2.197 ( 0.000 -1.553 0.000) 1.553 2.441 ( 0.000 9.576 0.000) 9.576 2.727 ( 0.000 -4.038 0.000) 4.038 3.519 ( 0.000 0.002 0.000) 0.002 3.519 ( 0.000 -0.002 0.000) 0.002 3.696 ( 0.000 0.207 0.000) 0.207 3.707 ( 0.000 -0.241 0.000) 0.241 3.744 ( 0.000 0.331 0.000) 0.331 3.760 ( 0.000 -0.303 0.000) 0.303 4.968 ( 0.000 0.354 0.000) 0.354 4.985 ( 0.000 -0.350 0.000) 0.350 5.787 ( 0.000 0.081 0.000) 0.081 5.791 ( 0.000 -0.084 0.000) 0.084 6.032 ( 0.000 0.106 0.000) 0.106 6.038 ( 0.000 -0.115 0.000) 0.115 6.071 ( 0.000 0.036 0.000) 0.036 6.073 ( 0.000 -0.036 0.000) 0.036 6.077 ( 0.000 0.108 0.000) 0.108 6.082 ( 0.000 -0.094 0.000) 0.094 7.845 ( 0.000 0.228 0.000) 0.228 7.856 ( 0.000 -0.228 0.000) 0.228======================= Grid point 8 (6/60) =======================q-point: ( 0.14 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.308 ( 6.347 7.437 0.000) 9.777 0.374 ( 6.983 8.414 0.000) 10.934 0.570 ( 14.648 10.969 0.000) 18.300 0.665 ( 7.425 -3.110 0.000) 8.050 0.684 ( 3.199 -5.972 0.000) 6.775 0.752 ( 4.684 2.218 0.000) 5.183 0.896 ( -2.956 3.074 0.000) 4.265 0.988 ( 2.621 1.879 0.000) 3.225 1.057 ( 4.782 -1.387 0.000) 4.980 1.081 ( 0.111 -4.550 0.000) 4.551 1.223 ( 0.729 0.470 0.000) 0.867 1.257 ( 0.742 -1.336 0.000) 1.528 1.353 ( -0.234 -0.685 0.000) 0.723 1.469 ( -0.874 -5.830 0.000) 5.895 1.495 ( -0.694 3.983 0.000) 4.043 1.565 ( -1.748 -0.615 0.000) 1.853 1.655 ( 2.169 1.082 0.000) 2.424 1.687 ( -2.424 -0.720 0.000) 2.528 1.753 ( 0.097 0.603 0.000) 0.610 1.777 ( -1.866 3.145 0.000) 3.657 1.894 ( 0.356 0.163 0.000) 0.391 1.907 ( -0.501 -0.548 0.000) 0.742 1.965 ( 1.991 -5.865 0.000) 6.194 1.977 ( 0.470 -2.657 0.000) 2.699 2.084 ( -0.487 2.277 0.000) 2.328 2.130 ( -2.052 -0.385 0.000) 2.088 2.196 ( -0.264 -0.865 0.000) 0.905 2.222 ( 4.374 -5.622 0.000) 7.123 2.405 ( -3.360 8.086 0.000) 8.756 2.579 ( -9.080 2.330 0.000) 9.374 3.533 ( 1.252 0.055 0.000) 1.254 3.546 ( 1.537 -0.888 0.000) 1.775 3.694 ( -0.165 0.141 0.000) 0.217 3.697 ( -0.470 0.198 0.000) 0.510 3.731 ( -1.279 0.262 0.000) 1.306 3.743 ( -1.526 -0.260 0.000) 1.548 4.973 ( 0.425 0.331 0.000) 0.539 4.989 ( 0.220 -0.272 0.000) 0.349 5.784 ( -0.286 0.070 0.000) 0.294 5.788 ( -0.339 -0.071 0.000) 0.347 6.026 ( -0.496 0.032 0.000) 0.497 6.030 ( -0.678 -0.091 0.000) 0.684 6.073 ( -0.354 0.083 0.000) 0.364 6.076 ( -0.016 -0.061 0.000) 0.063 6.078 ( 0.169 0.024 0.000) 0.171 6.079 ( 0.584 -0.034 0.000) 0.585 7.843 ( -0.230 0.204 0.000) 0.308 7.853 ( -0.343 -0.205 0.000) 0.399======================= Grid point 9 (7/60) =======================q-point: ( 0.29 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.450 ( 6.968 2.164 0.000) 7.296 0.498 ( 5.975 4.475 0.000) 7.465 0.684 ( 1.157 -1.036 0.000) 1.553 0.684 ( 0.519 3.252 0.000) 3.293 0.834 ( -0.409 2.381 0.000) 2.416 0.906 ( -1.217 -2.780 0.000) 3.035 0.981 ( 15.738 2.230 0.000) 15.895 1.070 ( 10.427 1.732 0.000) 10.570 1.143 ( 5.116 -3.637 0.000) 6.277 1.165 ( 5.213 -2.886 0.000) 5.959 1.235 ( 0.191 0.180 0.000) 0.262 1.272 ( 0.854 -0.725 0.000) 1.121 1.364 ( 1.746 -0.177 0.000) 1.755 1.447 ( -1.136 -4.939 0.000) 5.068 1.482 ( -0.660 2.153 0.000) 2.252 1.532 ( -1.630 -1.224 0.000) 2.038 1.635 ( -2.258 1.805 0.000) 2.891 1.676 ( -0.482 2.560 0.000) 2.605 1.743 ( -0.725 1.353 0.000) 1.535 1.748 ( -0.346 1.034 0.000) 1.090 1.895 ( -0.745 0.243 0.000) 0.784 1.895 ( -0.237 0.211 0.000) 0.317 1.979 ( -0.708 -2.139 0.000) 2.253 1.997 ( -0.329 -3.959 0.000) 3.973 2.080 ( 0.262 1.466 0.000) 1.489 2.092 ( -0.494 -0.039 0.000) 0.495 2.186 ( -0.597 -0.276 0.000) 0.657 2.253 ( -0.778 -4.319 0.000) 4.388 2.324 ( -4.073 5.158 0.000) 6.572 2.418 ( -6.931 1.374 0.000) 7.066 3.562 ( 1.444 0.108 0.000) 1.448 3.573 ( 1.149 -0.421 0.000) 1.223 3.690 ( -0.161 0.051 0.000) 0.169 3.691 ( -0.214 0.063 0.000) 0.223 3.699 ( -1.645 0.130 0.000) 1.651 3.706 ( -1.909 -0.182 0.000) 1.918 4.983 ( 0.502 0.226 0.000) 0.551 4.993 ( 0.181 -0.158 0.000) 0.240 5.778 ( -0.262 0.045 0.000) 0.266 5.780 ( -0.336 -0.042 0.000) 0.338 6.015 ( -0.669 -0.039 0.000) 0.670 6.015 ( -0.649 -0.041 0.000) 0.650 6.064 ( -0.440 0.058 0.000) 0.444 6.067 ( -0.524 -0.060 0.000) 0.528 6.090 ( 0.634 0.046 0.000) 0.636 6.093 ( 0.609 -0.043 0.000) 0.610 7.837 ( -0.257 0.140 0.000) 0.293 7.844 ( -0.454 -0.140 0.000) 0.475======================= Grid point 10 (8/60) =======================q-point: ( 0.43 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.565 ( 4.091 -1.468 0.000) 4.347 0.594 ( 2.192 -1.207 0.000) 2.502 0.700 ( 1.444 2.033 0.000) 2.493 0.713 ( 1.556 4.589 0.000) 4.846 0.809 ( -1.267 2.074 0.000) 2.431 0.830 ( -3.989 -0.450 0.000) 4.014 1.186 ( 2.423 -3.576 0.000) 4.320 1.217 ( -0.609 -1.229 0.000) 1.372 1.224 ( 5.134 -4.280 0.000) 6.684 1.261 ( 1.310 -1.626 0.000) 2.088 1.278 ( 5.978 1.090 0.000) 6.077 1.308 ( 3.195 0.419 0.000) 3.223 1.403 ( 0.808 2.051 0.000) 2.204 1.427 ( -1.290 -1.161 0.000) 1.736 1.485 ( 1.421 -1.624 0.000) 2.158 1.504 ( -0.730 -1.502 0.000) 1.670 1.618 ( 0.838 4.409 0.000) 4.488 1.648 ( -1.632 4.176 0.000) 4.484 1.750 ( 0.884 0.368 0.000) 0.958 1.756 ( 1.260 -0.678 0.000) 1.431 1.880 ( -0.353 0.749 0.000) 0.827 1.891 ( -0.109 0.578 0.000) 0.588 1.934 ( -3.347 -1.005 0.000) 3.495 1.937 ( -3.586 -0.438 0.000) 3.613 2.098 ( 1.364 0.216 0.000) 1.381 2.113 ( 0.725 -0.787 0.000) 1.070 2.178 ( 0.320 -1.132 0.000) 1.176 2.212 ( -2.554 -1.838 0.000) 3.147 2.272 ( -0.379 2.303 0.000) 2.334 2.309 ( -3.728 0.173 0.000) 3.732 3.585 ( 0.740 0.084 0.000) 0.745 3.589 ( 0.361 -0.094 0.000) 0.373 3.673 ( -0.693 -0.018 0.000) 0.694 3.676 ( -0.948 -0.133 0.000) 0.958 3.688 ( -0.057 0.013 0.000) 0.058 3.688 ( -0.070 0.012 0.000) 0.071 4.991 ( 0.312 0.076 0.000) 0.321 4.995 ( -0.026 -0.056 0.000) 0.062 5.775 ( -0.071 0.017 0.000) 0.073 5.775 ( -0.140 -0.011 0.000) 0.141 6.005 ( -0.257 -0.010 0.000) 0.257 6.005 ( -0.301 -0.039 0.000) 0.304 6.057 ( -0.166 0.019 0.000) 0.167 6.058 ( -0.266 -0.022 0.000) 0.266 6.100 ( 0.293 0.018 0.000) 0.294 6.101 ( 0.203 -0.022 0.000) 0.205 7.834 ( -0.038 0.050 0.000) 0.063 7.836 ( -0.277 -0.049 0.000) 0.282======================= Grid point 14 (9/60) =======================q-point: ( 0.00 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.385 ( 0.000 -8.104 0.000) 8.104 0.385 ( 0.000 8.104 0.000) 8.104 0.455 ( 0.000 -10.163 0.000) 10.163 0.455 ( 0.000 10.163 0.000) 10.163 0.751 ( 0.000 -7.889 0.000) 7.889 0.751 ( 0.000 7.889 0.000) 7.889 0.956 ( 0.000 -1.081 0.000) 1.081 0.956 ( 0.000 1.081 0.000) 1.081 0.994 ( 0.000 -2.664 0.000) 2.664 0.994 ( 0.000 2.664 0.000) 2.664 1.227 ( 0.000 -0.894 0.000) 0.894 1.227 ( 0.000 0.894 0.000) 0.894 1.386 ( 0.000 -3.286 0.000) 3.286 1.386 ( 0.000 3.286 0.000) 3.286 1.567 ( 0.000 -2.179 0.000) 2.179 1.567 ( 0.000 2.179 0.000) 2.179 1.658 ( 0.000 -3.074 0.000) 3.074 1.658 ( 0.000 3.074 0.000) 3.074 1.779 ( 0.000 -3.613 0.000) 3.613 1.779 ( 0.000 3.613 0.000) 3.613 1.902 ( 0.000 -0.783 0.000) 0.783 1.902 ( 0.000 0.783 0.000) 0.783 1.918 ( 0.000 -2.845 0.000) 2.845 1.918 ( 0.000 2.845 0.000) 2.845 2.137 ( 0.000 -0.968 0.000) 0.968 2.137 ( 0.000 0.968 0.000) 0.968 2.155 ( 0.000 -2.753 0.000) 2.753 2.155 ( 0.000 2.753 0.000) 2.753 2.613 ( 0.000 -7.628 0.000) 7.628 2.613 ( 0.000 7.628 0.000) 7.628 3.519 ( 0.000 -0.003 0.000) 0.003 3.519 ( 0.000 0.003 0.000) 0.003 3.701 ( 0.000 -0.316 0.000) 0.316 3.701 ( 0.000 0.316 0.000) 0.316 3.752 ( 0.000 -0.447 0.000) 0.447 3.752 ( 0.000 0.447 0.000) 0.447 4.977 ( 0.000 -0.498 0.000) 0.498 4.977 ( 0.000 0.498 0.000) 0.498 5.789 ( 0.000 -0.117 0.000) 0.117 5.789 ( 0.000 0.117 0.000) 0.117 6.035 ( 0.000 -0.155 0.000) 0.155 6.035 ( 0.000 0.155 0.000) 0.155 6.072 ( 0.000 -0.051 0.000) 0.051 6.072 ( 0.000 0.051 0.000) 0.051 6.079 ( 0.000 -0.142 0.000) 0.142 6.079 ( 0.000 0.142 0.000) 0.142 7.851 ( 0.000 -0.322 0.000) 0.322 7.851 ( 0.000 0.322 0.000) 0.322======================= Grid point 16 (10/60) =======================q-point: ( 0.14 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.439 ( 2.885 -3.449 0.000) 4.496 0.439 ( 2.885 3.449 0.000) 4.496 0.605 ( 11.216 -0.759 0.000) 11.242 0.605 ( 11.216 0.759 0.000) 11.242 0.769 ( 3.976 -4.065 0.000) 5.686 0.769 ( 3.976 4.065 0.000) 5.686 0.948 ( -1.132 -5.970 0.000) 6.076 0.948 ( -1.132 5.970 0.000) 6.076 1.027 ( 3.656 -1.874 0.000) 4.108 1.027 ( 3.656 1.874 0.000) 4.108 1.236 ( 0.875 -0.804 0.000) 1.188 1.236 ( 0.875 0.804 0.000) 1.188 1.379 ( -0.503 -3.182 0.000) 3.221 1.379 ( -0.503 3.182 0.000) 3.221 1.543 ( -1.721 -1.438 0.000) 2.242 1.543 ( -1.721 1.438 0.000) 2.242 1.678 ( 0.766 -0.897 0.000) 1.179 1.678 ( 0.766 0.897 0.000) 1.179 1.779 ( -0.282 -2.270 0.000) 2.287 1.779 ( -0.282 2.270 0.000) 2.287 1.901 ( 0.034 -0.295 0.000) 0.297 1.901 ( 0.034 0.295 0.000) 0.297 1.927 ( 0.971 -1.831 0.000) 2.073 1.927 ( 0.971 1.831 0.000) 2.073 2.117 ( -1.120 -1.021 0.000) 1.515 2.117 ( -1.120 1.021 0.000) 1.515 2.180 ( 1.317 -0.238 0.000) 1.338 2.180 ( 1.317 0.238 0.000) 1.338 2.541 ( -6.142 -5.262 0.000) 8.087 2.541 ( -6.142 5.262 0.000) 8.087 3.536 ( 1.398 -0.257 0.000) 1.421 3.536 ( 1.398 0.257 0.000) 1.421 3.697 ( -0.316 -0.140 0.000) 0.345 3.697 ( -0.316 0.140 0.000) 0.345 3.737 ( -1.417 -0.368 0.000) 1.464 3.737 ( -1.417 0.368 0.000) 1.464 4.981 ( 0.346 -0.462 0.000) 0.577 4.981 ( 0.346 0.462 0.000) 0.577 5.786 ( -0.312 -0.100 0.000) 0.327 5.786 ( -0.312 0.100 0.000) 0.327 6.028 ( -0.610 -0.115 0.000) 0.621 6.028 ( -0.610 0.115 0.000) 0.621 6.075 ( -0.323 -0.108 0.000) 0.340 6.075 ( -0.323 0.108 0.000) 0.340 6.079 ( 0.512 -0.044 0.000) 0.514 6.079 ( 0.512 0.044 0.000) 0.514 7.848 ( -0.287 -0.289 0.000) 0.407 7.848 ( -0.287 0.289 0.000) 0.407======================= Grid point 18 (11/60) =======================q-point: ( 0.29 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.505 ( 3.462 -2.776 0.000) 4.438 0.505 ( 3.462 2.776 0.000) 4.438 0.719 ( 2.773 -1.591 0.000) 3.197 0.719 ( 2.773 1.591 0.000) 3.197 0.854 ( -1.262 -1.121 0.000) 1.688 0.854 ( -1.262 1.121 0.000) 1.688 1.049 ( 11.307 -4.926 0.000) 12.334 1.049 ( 11.307 4.926 0.000) 12.334 1.115 ( 5.814 -2.462 0.000) 6.314 1.115 ( 5.814 2.462 0.000) 6.314 1.253 ( 0.255 -1.369 0.000) 1.393 1.253 ( 0.255 1.370 0.000) 1.393 1.379 ( 1.041 -1.903 0.000) 2.169 1.379 ( 1.041 1.903 0.000) 2.169 1.506 ( -1.889 -1.116 0.000) 2.194 1.506 ( -1.889 1.116 0.000) 2.194 1.682 ( -0.006 -1.843 0.000) 1.843 1.682 ( -0.006 1.843 0.000) 1.843 1.760 ( -1.334 -0.033 0.000) 1.335 1.760 ( -1.334 0.033 0.000) 1.335 1.900 ( -0.149 -0.046 0.000) 0.156 1.900 ( -0.149 0.046 0.000) 0.156 1.950 ( 0.629 -0.007 0.000) 0.629 1.950 ( 0.629 0.008 0.000) 0.629 2.096 ( -0.719 -0.039 0.000) 0.720 2.096 ( -0.719 0.039 0.000) 0.720 2.194 ( -0.024 -1.521 0.000) 1.521 2.194 ( -0.024 1.521 0.000) 1.521 2.404 ( -6.655 -2.708 0.000) 7.185 2.404 ( -6.655 2.708 0.000) 7.185 3.566 ( 1.414 -0.279 0.000) 1.442 3.566 ( 1.414 0.279 0.000) 1.442 3.691 ( -0.234 -0.021 0.000) 0.235 3.691 ( -0.234 0.021 0.000) 0.235 3.702 ( -1.799 -0.208 0.000) 1.811 3.702 ( -1.799 0.208 0.000) 1.811 4.988 ( 0.331 -0.299 0.000) 0.446 4.988 ( 0.331 0.299 0.000) 0.446 5.779 ( -0.297 -0.062 0.000) 0.304 5.779 ( -0.297 0.062 0.000) 0.304 6.014 ( -0.654 -0.009 0.000) 0.654 6.014 ( -0.654 0.009 0.000) 0.654 6.065 ( -0.482 -0.083 0.000) 0.489 6.065 ( -0.482 0.083 0.000) 0.489 6.091 ( 0.618 -0.063 0.000) 0.622 6.091 ( 0.618 0.063 0.000) 0.622 7.841 ( -0.356 -0.198 0.000) 0.407 7.841 ( -0.356 0.198 0.000) 0.407======================= Grid point 20 (12/60) =======================q-point: ( 0.43 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.563 ( 1.868 -1.151 0.000) 2.194 0.563 ( 1.868 1.151 0.000) 2.194 0.768 ( 2.022 -2.281 0.000) 3.048 0.768 ( 2.022 2.281 0.000) 3.048 0.809 ( -2.231 -0.991 0.000) 2.441 0.809 ( -2.230 0.991 0.000) 2.441 1.157 ( 2.650 -1.015 0.000) 2.837 1.157 ( 2.650 1.015 0.000) 2.837 1.230 ( -1.582 -1.324 0.000) 2.063 1.230 ( -1.582 1.324 0.000) 2.063 1.295 ( 5.930 -0.950 0.000) 6.005 1.295 ( 5.930 0.950 0.000) 6.005 1.423 ( 1.673 -0.036 0.000) 1.674 1.423 ( 1.673 0.036 0.000) 1.674 1.477 ( -0.199 -0.982 0.000) 1.002 1.477 ( -0.199 0.982 0.000) 1.002 1.686 ( 0.279 -1.493 0.000) 1.519 1.686 ( 0.279 1.493 0.000) 1.519 1.745 ( 0.293 -0.472 0.000) 0.556 1.745 ( 0.293 0.472 0.000) 0.556 1.897 ( -0.004 -0.595 0.000) 0.595 1.897 ( -0.004 0.595 0.000) 0.595 1.923 ( -2.831 -0.543 0.000) 2.883 1.923 ( -2.831 0.543 0.000) 2.883 2.103 ( 1.168 -0.275 0.000) 1.200 2.103 ( 1.168 0.275 0.000) 1.200 2.178 ( -1.293 -1.144 0.000) 1.727 2.178 ( -1.293 1.144 0.000) 1.727 2.304 ( -2.658 -0.905 0.000) 2.808 2.304 ( -2.658 0.905 0.000) 2.808 3.587 ( 0.602 -0.114 0.000) 0.613 3.587 ( 0.602 0.114 0.000) 0.613 3.673 ( -0.846 -0.081 0.000) 0.849 3.673 ( -0.846 0.081 0.000) 0.849 3.688 ( -0.077 -0.005 0.000) 0.077 3.688 ( -0.077 0.005 0.000) 0.077 4.993 ( 0.133 -0.100 0.000) 0.167 4.993 ( 0.133 0.100 0.000) 0.167 5.775 ( -0.105 -0.020 0.000) 0.107 5.775 ( -0.105 0.020 0.000) 0.107 6.005 ( -0.273 -0.017 0.000) 0.273 6.005 ( -0.273 0.017 0.000) 0.273 6.058 ( -0.216 -0.029 0.000) 0.218 6.058 ( -0.216 0.029 0.000) 0.218 6.101 ( 0.247 -0.028 0.000) 0.249 6.101 ( 0.247 0.028 0.000) 0.249 7.835 ( -0.158 -0.070 0.000) 0.173 7.835 ( -0.158 0.070 0.000) 0.173======================= Grid point 35 (13/60) =======================q-point: ( 0.00 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.152 ( 0.000 0.000 8.444) 8.444 0.201 ( 0.000 0.000 10.656) 10.656 0.596 ( 0.000 0.000 4.018) 4.018 0.691 ( 0.000 0.000 31.393) 31.393 0.694 ( 0.000 0.000 -2.748) 2.748 0.776 ( 0.000 0.000 -4.555) 4.555 0.936 ( 0.000 0.000 0.978) 0.978 0.995 ( 0.000 0.000 1.254) 1.254 1.050 ( 0.000 0.000 22.697) 22.697 1.106 ( 0.000 0.000 -1.257) 1.257 1.203 ( 0.000 0.000 -0.608) 0.608 1.269 ( 0.000 0.000 0.750) 0.750 1.417 ( 0.000 0.000 0.575) 0.575 1.458 ( 0.000 0.000 4.629) 4.629 1.558 ( 0.000 0.000 -1.799) 1.799 1.596 ( 0.000 0.000 2.382) 2.382 1.662 ( 0.000 0.000 1.013) 1.013 1.701 ( 0.000 0.000 -2.281) 2.281 1.729 ( 0.000 0.000 -0.600) 0.600 1.815 ( 0.000 0.000 2.164) 2.164 1.872 ( 0.000 0.000 -0.720) 0.720 1.918 ( 0.000 0.000 -0.238) 0.238 1.981 ( 0.000 0.000 -2.033) 2.033 2.025 ( 0.000 0.000 -2.075) 2.075 2.061 ( 0.000 0.000 0.163) 0.163 2.089 ( 0.000 0.000 -2.086) 2.086 2.134 ( 0.000 0.000 -2.308) 2.308 2.202 ( 0.000 0.000 -1.109) 1.109 2.259 ( 0.000 0.000 -3.744) 3.744 2.415 ( 0.000 0.000 -1.671) 1.671 3.519 ( 0.000 0.000 0.089) 0.089 3.520 ( 0.000 0.000 0.176) 0.176 3.676 ( 0.000 0.000 -0.997) 0.997 3.680 ( 0.000 0.000 -6.166) 6.166 3.691 ( 0.000 0.000 -0.562) 0.562 3.788 ( 0.000 0.000 -7.368) 7.368 4.980 ( 0.000 0.000 1.457) 1.457 5.001 ( 0.000 0.000 1.141) 1.141 5.721 ( 0.000 0.000 -6.411) 6.411 5.725 ( 0.000 0.000 -6.041) 6.041 6.013 ( 0.000 0.000 -1.749) 1.749 6.024 ( 0.000 0.000 -1.987) 1.987 6.070 ( 0.000 0.000 -0.078) 0.078 6.072 ( 0.000 0.000 -0.056) 0.056 6.073 ( 0.000 0.000 -0.098) 0.098 6.086 ( 0.000 0.000 0.156) 0.156 7.843 ( 0.000 0.000 0.003) 0.003 7.855 ( 0.000 0.000 -0.344) 0.344======================= Grid point 36 (14/60) =======================q-point: ( 0.14 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.263 ( 8.494 0.000 3.999) 9.388 0.458 ( 16.267 0.000 4.904) 16.990 0.670 ( -1.726 0.000 -1.122) 2.058 0.738 ( 9.340 0.000 14.144) 16.949 0.758 ( 9.559 0.000 15.213) 17.967 0.765 ( -0.973 0.000 -4.523) 4.626 0.958 ( 0.808 0.000 -0.426) 0.913 1.019 ( 1.611 0.000 9.839) 9.970 1.093 ( -0.340 0.000 -1.261) 1.307 1.097 ( 4.847 0.000 12.151) 13.082 1.212 ( 0.817 0.000 -0.604) 1.016 1.274 ( 0.300 0.000 0.107) 0.318 1.413 ( -0.273 0.000 0.163) 0.318 1.459 ( -0.131 0.000 5.004) 5.006 1.563 ( 0.238 0.000 -0.629) 0.673 1.575 ( -1.885 0.000 1.038) 2.152 1.666 ( -1.914 0.000 1.256) 2.289 1.674 ( 0.598 0.000 -1.935) 2.025 1.704 ( -2.109 0.000 0.490) 2.166 1.797 ( -1.442 0.000 2.463) 2.854 1.891 ( 0.961 0.000 -0.616) 1.142 1.911 ( -0.692 0.000 -0.319) 0.762 2.000 ( 1.736 0.000 -1.856) 2.541 2.035 ( -2.139 0.000 -1.390) 2.551 2.046 ( 2.049 0.000 -1.544) 2.565 2.114 ( -1.975 0.000 -1.479) 2.467 2.159 ( 3.902 0.000 -7.379) 8.347 2.193 ( -0.727 0.000 -1.133) 1.346 2.246 ( -0.983 0.000 -3.221) 3.368 2.401 ( -1.380 0.000 -1.601) 2.114 3.531 ( 1.030 0.000 -0.112) 1.036 3.537 ( 1.423 0.000 -0.396) 1.477 3.668 ( -1.188 0.000 -6.012) 6.129 3.676 ( -0.033 0.000 -0.982) 0.982 3.689 ( -0.178 0.000 -0.587) 0.613 3.746 ( -3.434 0.000 -5.442) 6.434 4.985 ( 0.431 0.000 1.436) 1.500 5.004 ( 0.196 0.000 1.176) 1.192 5.718 ( -0.261 0.000 -6.267) 6.272 5.721 ( -0.310 0.000 -5.955) 5.963 6.010 ( -0.223 0.000 -1.501) 1.518 6.018 ( -0.465 0.000 -1.505) 1.575 6.070 ( -0.340 0.000 -0.100) 0.354 6.076 ( 0.572 0.000 -0.083) 0.578 6.081 ( 0.648 0.000 -0.101) 0.656 6.081 ( -0.469 0.000 0.129) 0.487 7.840 ( -0.251 0.000 -0.036) 0.253 7.851 ( -0.363 0.000 -0.345) 0.501======================= Grid point 37 (15/60) =======================q-point: ( 0.29 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.440 ( 8.520 0.000 0.693) 8.548 0.647 ( -0.281 0.000 0.702) 0.756 0.713 ( 9.017 0.000 13.649) 16.359 0.739 ( -1.469 0.000 -4.280) 4.526 0.920 ( 7.787 0.000 14.243) 16.233 0.922 ( -4.095 0.000 -0.506) 4.126 1.024 ( 12.305 0.000 2.384) 12.534 1.074 ( 5.902 0.000 7.896) 9.858 1.129 ( 3.572 0.000 -2.506) 4.363 1.219 ( 6.525 0.000 4.478) 7.914 1.233 ( 1.221 0.000 -0.705) 1.410 1.274 ( -0.423 0.000 -0.646) 0.772 1.415 ( 0.684 0.000 -0.955) 1.175 1.432 ( -3.195 0.000 3.218) 4.535 1.544 ( -0.297 0.000 0.811) 0.863 1.562 ( -0.330 0.000 1.778) 1.808 1.615 ( -2.556 0.000 -0.507) 2.605 1.656 ( -2.483 0.000 2.600) 3.595 1.703 ( 1.610 0.000 -0.170) 1.619 1.770 ( -0.882 0.000 1.772) 1.979 1.889 ( -1.414 0.000 -0.695) 1.575 1.899 ( -0.185 0.000 0.239) 0.302 1.974 ( -3.691 0.000 -2.690) 4.567 2.042 ( 2.218 0.000 -1.483) 2.668 2.056 ( -3.732 0.000 -0.038) 3.733 2.100 ( 2.732 0.000 -0.638) 2.806 2.179 ( -0.231 0.000 -1.391) 1.410 2.188 ( -0.426 0.000 -5.375) 5.392 2.231 ( -0.806 0.000 -2.718) 2.835 2.360 ( -2.685 0.000 -1.411) 3.033 3.555 ( 1.236 0.000 -0.579) 1.365 3.566 ( 1.334 0.000 -0.645) 1.482 3.638 ( -1.518 0.000 -5.666) 5.866 3.675 ( 0.001 0.000 -0.938) 0.938 3.677 ( -3.007 0.000 -4.432) 5.356 3.685 ( -0.255 0.000 -0.661) 0.708 4.996 ( 0.561 0.000 1.408) 1.516 5.008 ( 0.194 0.000 1.260) 1.274 5.712 ( -0.254 0.000 -5.990) 5.995 5.714 ( -0.331 0.000 -5.802) 5.812 6.006 ( -0.136 0.000 -0.868) 0.878 6.010 ( -0.270 0.000 -0.787) 0.832 6.062 ( -0.396 0.000 -0.097) 0.408 6.069 ( -0.615 0.000 0.061) 0.618 6.089 ( 0.593 0.000 -0.134) 0.608 6.093 ( 0.523 0.000 -0.127) 0.538 7.835 ( -0.275 0.000 -0.132) 0.305 7.842 ( -0.484 0.000 -0.338) 0.590======================= Grid point 38 (16/60) =======================q-point: ( 0.43 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.586 ( 5.359 0.000 -1.815) 5.658 0.648 ( -0.825 0.000 -0.053) 0.826 0.729 ( 1.870 0.000 -1.791) 2.589 0.819 ( -5.625 0.000 0.110) 5.626 0.861 ( 6.086 0.000 17.101) 18.152 0.952 ( -2.555 0.000 17.075) 17.265 1.211 ( 3.867 0.000 -2.366) 4.534 1.214 ( 5.996 0.000 -0.532) 6.020 1.228 ( 4.761 0.000 -3.033) 5.645 1.258 ( -1.100 0.000 -0.873) 1.405 1.264 ( 2.112 0.000 -1.285) 2.472 1.341 ( 5.509 0.000 2.313) 5.975 1.342 ( -4.975 0.000 -0.653) 5.017 1.422 ( -1.442 0.000 -0.975) 1.740 1.558 ( 0.561 0.000 2.723) 2.780 1.564 ( 1.799 0.000 3.147) 3.625 1.577 ( -1.076 0.000 -0.231) 1.101 1.607 ( -2.377 0.000 3.628) 4.338 1.733 ( 1.712 0.000 -0.288) 1.736 1.765 ( -0.316 0.000 0.177) 0.362 1.864 ( -0.741 0.000 -1.007) 1.251 1.877 ( -1.898 0.000 -1.412) 2.366 1.919 ( -0.316 0.000 0.019) 0.316 1.968 ( -4.455 0.000 0.819) 4.529 2.085 ( 1.964 0.000 -1.156) 2.279 2.117 ( -1.000 0.000 -0.741) 1.244 2.184 ( 0.423 0.000 -1.411) 1.473 2.205 ( -1.463 0.000 -1.001) 1.773 2.217 ( 3.663 0.000 -1.230) 3.864 2.295 ( -3.719 0.000 -1.193) 3.905 3.576 ( 0.816 0.000 -0.951) 1.253 3.585 ( 0.251 0.000 -0.406) 0.477 3.617 ( -0.296 0.000 -5.444) 5.452 3.631 ( -1.547 0.000 -4.508) 4.766 3.676 ( 0.103 0.000 -0.864) 0.870 3.680 ( -0.213 0.000 -0.764) 0.793 5.005 ( 0.374 0.000 1.388) 1.438 5.010 ( -0.046 0.000 1.343) 1.343 5.709 ( -0.090 0.000 -5.777) 5.778 5.709 ( -0.140 0.000 -5.721) 5.723 6.005 ( 0.027 0.000 -0.253) 0.254 6.007 ( -0.111 0.000 -0.235) 0.260 6.056 ( -0.095 0.000 -0.071) 0.119 6.059 ( -0.356 0.000 -0.015) 0.356 6.098 ( 0.288 0.000 -0.219) 0.361 6.100 ( 0.115 0.000 -0.212) 0.241 7.831 ( -0.037 0.000 -0.233) 0.236 7.834 ( -0.299 0.000 -0.304) 0.427======================= Grid point 42 (17/60) =======================q-point: ( 0.00 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.288 ( 0.000 7.279 7.466) 10.427 0.387 ( 0.000 14.146 2.919) 14.444 0.551 ( 0.000 -4.416 4.182) 6.082 0.632 ( 0.000 -1.790 4.950) 5.264 0.779 ( 0.000 3.599 3.631) 5.113 0.832 ( 0.000 5.869 12.550) 13.854 0.946 ( 0.000 0.971 1.011) 1.402 0.987 ( 0.000 -0.747 1.177) 1.394 1.002 ( 0.000 -4.137 10.857) 11.618 1.095 ( 0.000 -2.436 7.387) 7.779 1.210 ( 0.000 0.688 -0.358) 0.776 1.255 ( 0.000 -1.260 0.571) 1.383 1.404 ( 0.000 0.583 3.646) 3.693 1.516 ( 0.000 1.247 1.677) 2.089 1.533 ( 0.000 -2.269 3.478) 4.152 1.585 ( 0.000 2.555 -1.641) 3.036 1.641 ( 0.000 -2.181 2.032) 2.981 1.702 ( 0.000 -2.461 -0.876) 2.612 1.710 ( 0.000 0.685 -2.094) 2.203 1.818 ( 0.000 -0.784 0.200) 0.810 1.883 ( 0.000 0.931 -0.516) 1.064 1.913 ( 0.000 -0.431 -0.239) 0.493 1.933 ( 0.000 -4.289 -0.259) 4.297 1.968 ( 0.000 -1.734 -0.424) 1.785 2.091 ( 0.000 2.557 -0.512) 2.608 2.096 ( 0.000 0.680 -2.134) 2.240 2.128 ( 0.000 -0.619 -2.286) 2.368 2.187 ( 0.000 -1.497 -1.160) 1.894 2.352 ( 0.000 6.395 -6.011) 8.777 2.449 ( 0.000 1.999 -6.851) 7.136 3.519 ( 0.000 0.021 0.102) 0.104 3.520 ( 0.000 -0.021 0.163) 0.164 3.679 ( 0.000 0.241 -1.262) 1.285 3.686 ( 0.000 0.171 -3.142) 3.147 3.695 ( 0.000 0.747 -3.245) 3.330 3.764 ( 0.000 -2.103 -6.019) 6.376 4.983 ( 0.000 0.303 1.410) 1.443 4.998 ( 0.000 -0.301 1.186) 1.224 5.722 ( 0.000 0.051 -6.359) 6.360 5.724 ( 0.000 -0.053 -6.097) 6.097 6.014 ( 0.000 0.084 -1.741) 1.743 6.021 ( 0.000 -0.264 -1.815) 1.834 6.070 ( 0.000 0.040 -0.075) 0.085 6.072 ( 0.000 -0.040 -0.059) 0.072 6.076 ( 0.000 0.223 -0.071) 0.234 6.085 ( 0.000 -0.136 0.106) 0.172 7.845 ( 0.000 0.165 -0.046) 0.172 7.853 ( 0.000 -0.176 -0.293) 0.342======================= Grid point 43 (18/60) =======================q-point: ( 0.14 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.399 ( 4.866 8.892 2.567) 10.456 0.514 ( 11.533 5.084 5.659) 13.816 0.621 ( 2.809 -2.210 0.631) 3.630 0.714 ( 10.060 -2.989 1.335) 10.579 0.775 ( 0.529 2.242 -0.841) 2.452 0.853 ( 3.341 6.988 19.837) 21.296 0.975 ( 0.943 1.058 -0.310) 1.450 1.001 ( 1.164 -3.026 9.148) 9.705 1.033 ( 3.132 -2.195 -0.538) 3.863 1.110 ( 2.568 -1.576 9.859) 10.310 1.217 ( 0.671 0.510 -0.513) 0.986 1.257 ( 0.180 -1.406 0.148) 1.425 1.400 ( -0.273 0.305 3.442) 3.466 1.489 ( -2.495 -1.594 1.454) 3.298 1.534 ( 0.220 0.546 3.051) 3.108 1.570 ( -1.012 0.274 0.367) 1.111 1.664 ( 1.786 -0.384 0.888) 2.031 1.675 ( -1.478 -0.974 -0.764) 1.928 1.716 ( -1.066 1.815 -2.120) 2.988 1.802 ( -1.231 -0.385 0.962) 1.609 1.893 ( 0.646 0.281 -0.528) 0.881 1.905 ( -0.534 -0.588 -0.384) 0.882 1.958 ( 1.904 -3.801 -0.227) 4.257 1.977 ( 0.800 -2.513 -0.172) 2.643 2.063 ( -1.180 1.704 -2.403) 3.174 2.108 ( -1.601 -0.781 -2.153) 2.795 2.154 ( 2.931 -0.059 -3.340) 4.445 2.186 ( -0.146 -0.806 -1.194) 1.448 2.330 ( -2.024 5.785 -5.065) 7.951 2.425 ( -2.289 1.293 -5.502) 6.098 3.531 ( 1.067 0.054 -0.106) 1.073 3.535 ( 1.341 -0.124 -0.272) 1.374 3.674 ( -1.110 0.569 -5.078) 5.229 3.678 ( -0.221 0.243 -1.423) 1.460 3.689 ( -0.301 0.077 -1.016) 1.062 3.730 ( -2.824 -1.397 -5.031) 5.936 4.988 ( 0.401 0.274 1.389) 1.471 5.001 ( 0.239 -0.254 1.190) 1.240 5.718 ( -0.271 0.043 -6.225) 6.231 5.721 ( -0.304 -0.048 -6.001) 6.009 6.011 ( -0.235 0.065 -1.483) 1.503 6.016 ( -0.387 -0.166 -1.459) 1.519 6.071 ( -0.337 0.152 -0.093) 0.382 6.077 ( 0.543 0.091 -0.053) 0.553 6.078 ( -0.011 -0.163 -0.047) 0.170 6.081 ( 0.181 -0.041 0.055) 0.193 7.842 ( -0.266 0.151 -0.081) 0.316 7.850 ( -0.346 -0.159 -0.300) 0.485======================= Grid point 44 (19/60) =======================q-point: ( 0.29 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.503 ( 5.455 4.759 0.405) 7.251 0.601 ( 1.217 -2.500 3.771) 4.685 0.740 ( -1.040 1.075 -1.635) 2.216 0.782 ( 7.976 4.845 7.717) 12.110 0.888 ( -0.860 -2.524 0.237) 2.677 0.964 ( 2.822 1.628 13.275) 13.669 1.020 ( 10.582 -0.083 2.679) 10.916 1.088 ( 7.665 1.103 3.746) 8.602 1.101 ( 3.685 -1.839 -0.058) 4.119 1.196 ( 4.046 -1.128 4.421) 6.098 1.239 ( 1.997 -0.524 0.277) 2.083 1.262 ( 0.414 -1.030 -0.397) 1.179 1.400 ( 0.253 -0.393 2.751) 2.790 1.429 ( -2.815 -1.007 -0.541) 3.038 1.534 ( -0.410 -0.201 1.958) 2.010 1.558 ( -0.271 -0.810 4.068) 4.156 1.640 ( -1.848 0.433 0.287) 1.919 1.676 ( -1.480 3.851 -0.812) 4.205 1.705 ( 1.448 -0.133 -0.939) 1.731 1.776 ( -1.173 -0.133 1.219) 1.697 1.891 ( -0.921 0.296 -0.595) 1.136 1.899 ( -0.165 -0.020 -0.081) 0.185 1.959 ( -2.085 -1.200 -1.709) 2.951 2.005 ( 0.096 -3.917 0.301) 3.929 2.055 ( 0.781 0.941 -1.965) 2.314 2.078 ( -0.050 -0.774 -1.692) 1.861 2.176 ( -0.947 -0.066 -1.310) 1.618 2.189 ( 0.502 -0.817 -3.485) 3.614 2.284 ( -2.092 4.112 -2.634) 5.313 2.365 ( -3.411 0.078 -2.767) 4.393 3.556 ( 1.269 0.129 -0.558) 1.392 3.564 ( 1.349 -0.196 -0.584) 1.483 3.643 ( -1.672 0.424 -5.465) 5.730 3.668 ( -2.190 -0.641 -4.060) 4.657 3.679 ( -0.583 0.131 -1.421) 1.541 3.684 ( -0.252 -0.074 -0.714) 0.761 4.997 ( 0.502 0.184 1.373) 1.473 5.006 ( 0.239 -0.165 1.257) 1.290 5.713 ( -0.265 0.021 -5.965) 5.971 5.714 ( -0.319 -0.029 -5.829) 5.838 6.007 ( -0.146 0.040 -0.843) 0.857 6.010 ( -0.237 -0.078 -0.781) 0.820 6.063 ( -0.435 0.103 -0.087) 0.455 6.068 ( -0.591 -0.114 0.023) 0.602 6.090 ( 0.584 0.073 -0.115) 0.599 6.093 ( 0.537 -0.055 -0.106) 0.550 7.836 ( -0.305 0.105 -0.163) 0.361 7.841 ( -0.452 -0.110 -0.308) 0.558======================= Grid point 45 (20/60) =======================q-point: ( 0.43 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.597 ( 3.296 0.604 -1.174) 3.550 0.627 ( 0.585 -1.608 1.474) 2.258 0.733 ( 1.541 1.301 -0.773) 2.160 0.809 ( -4.818 -0.490 0.447) 4.864 0.911 ( 4.844 3.518 14.191) 15.402 0.977 ( -1.457 1.432 15.487) 15.622 1.164 ( 2.572 -3.033 -1.540) 4.265 1.179 ( 2.366 -2.722 -1.920) 4.086 1.230 ( 2.518 -0.889 1.551) 3.088 1.255 ( 4.044 0.409 -1.135) 4.220 1.263 ( 0.820 -0.709 -0.975) 1.459 1.301 ( 1.047 -0.115 -1.400) 1.752 1.392 ( 1.419 1.803 0.346) 2.320 1.426 ( 0.112 -0.211 0.542) 0.593 1.523 ( -0.299 -1.677 2.410) 2.952 1.537 ( -1.434 -2.392 4.339) 5.158 1.632 ( 1.022 3.771 0.669) 3.964 1.652 ( -0.866 4.104 -0.025) 4.194 1.738 ( 1.681 -0.241 -0.170) 1.707 1.762 ( -0.333 -0.639 0.280) 0.773 1.872 ( -0.707 0.883 -0.833) 1.404 1.883 ( -1.564 0.624 -1.263) 2.105 1.912 ( -0.737 -0.660 -0.627) 1.171 1.949 ( -3.837 -1.776 0.246) 4.235 2.087 ( 1.876 0.224 -1.084) 2.178 2.109 ( 0.841 -0.836 -0.454) 1.270 2.156 ( 0.037 -1.042 -1.550) 1.868 2.183 ( -1.237 -1.436 -1.374) 2.342 2.262 ( 0.387 2.381 -0.761) 2.530 2.299 ( -2.850 0.230 -0.963) 3.017 3.578 ( 0.816 0.166 -0.850) 1.190 3.584 ( 0.438 -0.059 -0.367) 0.574 3.617 ( -0.565 0.071 -5.420) 5.450 3.627 ( -1.419 -0.335 -4.661) 4.883 3.677 ( 0.044 0.067 -0.837) 0.841 3.679 ( -0.174 -0.027 -0.767) 0.787 5.006 ( 0.309 0.057 1.372) 1.408 5.009 ( 0.009 -0.064 1.337) 1.339 5.709 ( -0.096 0.005 -5.770) 5.771 5.709 ( -0.131 -0.009 -5.729) 5.731 6.005 ( 0.010 0.014 -0.240) 0.241 6.006 ( -0.087 -0.028 -0.227) 0.244 6.056 ( -0.135 0.025 -0.077) 0.158 6.058 ( -0.321 -0.051 -0.038) 0.327 6.098 ( 0.263 0.039 -0.201) 0.333 6.100 ( 0.142 -0.014 -0.196) 0.242 7.831 ( -0.075 0.037 -0.244) 0.259 7.833 ( -0.260 -0.040 -0.295) 0.395======================= Grid point 49 (21/60) =======================q-point: ( 0.00 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.435 ( 0.000 -7.253 5.031) 8.828 0.435 ( 0.000 7.253 5.031) 8.828 0.575 ( 0.000 -5.360 1.430) 5.547 0.575 ( 0.000 5.360 1.430) 5.547 0.877 ( 0.000 -5.661 4.196) 7.047 0.877 ( 0.000 5.661 4.196) 7.047 0.968 ( 0.000 -1.153 1.069) 1.573 0.968 ( 0.000 1.153 1.069) 1.573 0.991 ( 0.000 -7.006 13.035) 14.799 0.991 ( 0.000 7.006 13.035) 14.799 1.229 ( 0.000 -1.253 0.148) 1.262 1.229 ( 0.000 1.253 0.148) 1.262 1.445 ( 0.000 -3.265 4.372) 5.456 1.445 ( 0.000 3.265 4.372) 5.456 1.587 ( 0.000 -2.987 1.935) 3.559 1.587 ( 0.000 2.987 1.935) 3.559 1.644 ( 0.000 -3.283 -1.302) 3.532 1.644 ( 0.000 3.283 -1.302) 3.532 1.753 ( 0.000 -3.899 -1.966) 4.366 1.753 ( 0.000 3.899 -1.966) 4.366 1.901 ( 0.000 -0.829 -0.300) 0.882 1.901 ( 0.000 0.829 -0.300) 0.882 1.929 ( 0.000 -2.048 0.892) 2.234 1.929 ( 0.000 2.048 0.892) 2.234 2.112 ( 0.000 -0.916 -2.222) 2.403 2.112 ( 0.000 0.916 -2.222) 2.403 2.145 ( 0.000 -2.674 -1.028) 2.865 2.145 ( 0.000 2.674 -1.028) 2.865 2.446 ( 0.000 -2.695 -8.673) 9.082 2.446 ( 0.000 2.695 -8.673) 9.082 3.520 ( 0.000 -0.029 0.133) 0.136 3.520 ( 0.000 0.029 0.133) 0.136 3.684 ( 0.000 -0.242 -1.299) 1.322 3.684 ( 0.000 0.242 -1.299) 1.322 3.722 ( 0.000 -1.932 -5.036) 5.394 3.722 ( 0.000 1.932 -5.036) 5.394 4.991 ( 0.000 -0.427 1.298) 1.366 4.991 ( 0.000 0.427 1.298) 1.366 5.723 ( 0.000 -0.071 -6.230) 6.231 5.723 ( 0.000 0.071 -6.230) 6.231 6.017 ( 0.000 -0.199 -1.729) 1.741 6.017 ( 0.000 0.199 -1.729) 1.741 6.071 ( 0.000 -0.057 -0.067) 0.088 6.071 ( 0.000 0.057 -0.067) 0.088 6.081 ( 0.000 -0.254 0.018) 0.255 6.081 ( 0.000 0.254 0.018) 0.255 7.849 ( 0.000 -0.243 -0.171) 0.297 7.849 ( 0.000 0.243 -0.171) 0.297======================= Grid point 51 (22/60) =======================q-point: ( 0.14 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.525 ( 3.166 -4.306 2.876) 6.069 0.525 ( 3.166 4.306 2.876) 6.069 0.647 ( 9.674 -3.683 1.372) 10.442 0.647 ( 9.674 3.683 1.372) 10.442 0.871 ( -0.227 -6.830 1.724) 7.047 0.871 ( -0.227 6.830 1.724) 7.047 0.993 ( 1.408 -3.854 8.962) 9.857 0.993 ( 1.408 3.854 8.962) 9.856 1.029 ( 4.395 -4.358 6.869) 9.246 1.029 ( 4.395 4.358 6.869) 9.246 1.233 ( 0.396 -1.069 -0.166) 1.152 1.233 ( 0.396 1.069 -0.166) 1.152 1.432 ( -1.151 -2.641 3.720) 4.705 1.432 ( -1.151 2.641 3.720) 4.705 1.561 ( -1.510 -0.982 2.065) 2.740 1.561 ( -1.510 0.982 2.065) 2.740 1.666 ( 0.992 -0.334 -1.089) 1.510 1.666 ( 0.992 0.334 -1.089) 1.510 1.757 ( 0.078 -3.009 -1.583) 3.400 1.757 ( 0.078 3.009 -1.583) 3.400 1.900 ( 0.029 -0.258 -0.384) 0.463 1.900 ( 0.029 0.258 -0.384) 0.463 1.938 ( 0.815 -1.322 0.882) 1.786 1.938 ( 0.815 1.322 0.882) 1.786 2.090 ( -1.466 -1.105 -2.533) 3.128 2.090 ( -1.466 1.105 -2.533) 3.128 2.166 ( 1.143 -1.113 -1.247) 2.025 2.166 ( 1.143 1.113 -1.247) 2.025 2.415 ( -2.803 -2.580 -7.021) 7.988 2.415 ( -2.803 2.580 -7.021) 7.988 3.533 ( 1.182 -0.115 -0.130) 1.195 3.533 ( 1.182 0.115 -0.130) 1.195 3.681 ( -0.344 -0.135 -1.747) 1.786 3.681 ( -0.344 0.135 -1.747) 1.786 3.702 ( -1.722 -1.300 -4.347) 4.853 3.702 ( -1.722 1.300 -4.347) 4.853 4.994 ( 0.326 -0.382 1.278) 1.373 4.994 ( 0.326 0.382 1.278) 1.373 5.720 ( -0.289 -0.063 -6.116) 6.123 5.720 ( -0.289 0.063 -6.116) 6.123 6.013 ( -0.285 -0.145 -1.449) 1.484 6.013 ( -0.285 0.145 -1.449) 1.484 6.075 ( -0.232 -0.199 -0.068) 0.314 6.075 ( -0.232 0.199 -0.068) 0.314 6.079 ( 0.405 -0.112 0.008) 0.420 6.079 ( 0.405 0.112 0.008) 0.420 7.846 ( -0.305 -0.219 -0.192) 0.422 7.846 ( -0.305 0.219 -0.192) 0.422======================= Grid point 53 (23/60) =======================q-point: ( 0.29 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.565 ( 1.947 -1.730 1.588) 3.051 0.565 ( 1.947 1.730 1.588) 3.051 0.801 ( 1.186 -4.262 0.724) 4.482 0.801 ( 1.186 4.262 0.724) 4.483 0.901 ( 4.381 -5.418 5.683) 8.991 0.901 ( 4.381 5.418 5.683) 8.991 1.063 ( 5.095 -2.600 4.037) 7.001 1.063 ( 5.095 2.600 4.037) 7.001 1.140 ( 6.877 -3.917 5.087) 9.409 1.140 ( 6.877 3.917 5.087) 9.409 1.244 ( 0.601 -1.012 -0.534) 1.292 1.244 ( 0.601 1.012 -0.534) 1.292 1.408 ( -0.811 -0.967 2.045) 2.403 1.408 ( -0.811 0.967 2.045) 2.403 1.534 ( -1.342 -0.721 3.066) 3.424 1.534 ( -1.342 0.721 3.066) 3.424 1.679 ( 0.664 -2.303 -0.583) 2.466 1.679 ( 0.664 2.303 -0.583) 2.466 1.746 ( -1.010 -2.823 -0.768) 3.095 1.746 ( -1.010 2.823 -0.768) 3.095 1.898 ( -0.310 -0.198 -0.513) 0.631 1.898 ( -0.310 0.198 -0.513) 0.631 1.952 ( -0.230 -1.170 -0.021) 1.193 1.952 ( -0.230 1.170 -0.021) 1.193 2.068 ( -0.127 -0.468 -2.361) 2.410 2.068 ( -0.127 0.468 -2.361) 2.410 2.177 ( -0.183 -0.286 -1.324) 1.367 2.177 ( -0.183 0.286 -1.324) 1.367 2.347 ( -3.497 -2.098 -3.465) 5.352 2.347 ( -3.498 2.098 -3.465) 5.352 3.560 ( 1.332 -0.226 -0.533) 1.452 3.560 ( 1.332 0.226 -0.533) 1.452 3.654 ( -2.033 -0.728 -4.932) 5.384 3.654 ( -2.033 0.728 -4.932) 5.384 3.682 ( -0.277 -0.137 -0.882) 0.935 3.682 ( -0.277 0.137 -0.882) 0.935 5.002 ( 0.364 -0.255 1.298) 1.372 5.002 ( 0.364 0.255 1.298) 1.372 5.713 ( -0.292 -0.035 -5.898) 5.905 5.713 ( -0.292 0.035 -5.898) 5.905 6.008 ( -0.180 -0.080 -0.798) 0.822 6.008 ( -0.180 0.080 -0.798) 0.822 6.065 ( -0.519 -0.155 -0.046) 0.543 6.065 ( -0.519 0.155 -0.046) 0.543 6.091 ( 0.561 -0.087 -0.092) 0.575 6.091 ( 0.561 0.087 -0.092) 0.575 7.838 ( -0.378 -0.152 -0.236) 0.471 7.838 ( -0.378 0.152 -0.236) 0.471======================= Grid point 55 (24/60) =======================q-point: ( 0.43 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.604 ( 1.487 -0.548 1.020) 1.884 0.604 ( 1.487 0.548 1.020) 1.884 0.781 ( -1.306 -2.680 -0.878) 3.108 0.781 ( -1.306 2.680 -0.878) 3.108 0.969 ( 1.809 -2.213 13.846) 14.138 0.969 ( 1.809 2.213 13.846) 14.138 1.139 ( 2.150 -0.856 -1.018) 2.528 1.139 ( 2.150 0.856 -1.018) 2.528 1.230 ( -0.151 -0.791 1.451) 1.660 1.230 ( -0.151 0.791 1.451) 1.660 1.290 ( 3.929 -1.397 -1.588) 4.462 1.290 ( 3.929 1.397 -1.588) 4.462 1.415 ( 1.201 -0.769 0.506) 1.513 1.415 ( 1.201 0.769 0.506) 1.513 1.506 ( -1.178 -0.264 3.083) 3.311 1.506 ( -1.177 0.264 3.083) 3.311 1.704 ( 1.529 -2.983 0.768) 3.439 1.704 ( 1.529 2.983 0.768) 3.439 1.728 ( -0.497 -2.932 -0.664) 3.048 1.728 ( -0.497 2.933 -0.664) 3.048 1.891 ( -0.220 -0.711 -0.824) 1.110 1.891 ( -0.220 0.711 -0.824) 1.110 1.911 ( -2.762 -1.604 -1.009) 3.350 1.911 ( -2.762 1.604 -1.009) 3.350 2.094 ( 1.960 -0.543 -0.764) 2.173 2.094 ( 1.960 0.543 -0.764) 2.173 2.157 ( -1.558 -0.916 -1.252) 2.199 2.157 ( -1.558 0.916 -1.252) 2.199 2.294 ( -1.400 -0.867 -0.753) 1.811 2.294 ( -1.400 0.867 -0.753) 1.811 3.582 ( 0.730 -0.193 -0.561) 0.941 3.582 ( 0.730 0.193 -0.561) 0.941 3.621 ( -1.074 -0.315 -5.084) 5.205 3.621 ( -1.074 0.315 -5.084) 5.205 3.679 ( -0.074 -0.064 -0.790) 0.796 3.679 ( -0.074 0.064 -0.790) 0.796 5.007 ( 0.153 -0.088 1.345) 1.356 5.007 ( 0.153 0.088 1.345) 1.356 5.709 ( -0.112 -0.009 -5.750) 5.751 5.709 ( -0.112 0.009 -5.750) 5.751 6.006 ( -0.035 -0.029 -0.223) 0.227 6.006 ( -0.035 0.029 -0.223) 0.227 6.057 ( -0.230 -0.054 -0.071) 0.247 6.057 ( -0.230 0.054 -0.071) 0.247 6.099 ( 0.203 -0.037 -0.182) 0.275 6.099 ( 0.203 0.037 -0.182) 0.275 7.832 ( -0.167 -0.054 -0.270) 0.322 7.832 ( -0.167 0.054 -0.270) 0.322======================= Grid point 70 (25/60) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.316 ( 0.000 0.000 5.986) 5.986 0.431 ( 0.000 0.000 11.330) 11.330 0.669 ( 0.000 0.000 -4.927) 4.927 0.698 ( 0.000 0.000 4.617) 4.617 0.717 ( 0.000 0.000 7.218) 7.218 0.960 ( 0.000 0.000 1.257) 1.257 1.015 ( 0.000 0.000 0.174) 0.174 1.121 ( 0.000 0.000 3.047) 3.047 1.193 ( 0.000 0.000 -0.309) 0.309 1.216 ( 0.000 0.000 18.051) 18.051 1.284 ( 0.000 0.000 0.593) 0.593 1.401 ( 0.000 0.000 4.285) 4.285 1.478 ( 0.000 0.000 8.697) 8.697 1.504 ( 0.000 0.000 -3.505) 3.505 1.537 ( 0.000 0.000 2.020) 2.020 1.601 ( 0.000 0.000 -4.277) 4.277 1.663 ( 0.000 0.000 3.620) 3.620 1.714 ( 0.000 0.000 -0.783) 0.783 1.789 ( 0.000 0.000 9.226) 9.226 1.837 ( 0.000 0.000 -2.680) 2.680 1.897 ( 0.000 0.000 5.563) 5.563 1.900 ( 0.000 0.000 -1.426) 1.426 1.923 ( 0.000 0.000 -3.561) 3.561 1.978 ( 0.000 0.000 -2.201) 2.201 2.038 ( 0.000 0.000 -2.520) 2.520 2.072 ( 0.000 0.000 1.844) 1.844 2.079 ( 0.000 0.000 -2.688) 2.688 2.168 ( 0.000 0.000 -2.043) 2.043 2.225 ( 0.000 0.000 2.691) 2.691 2.361 ( 0.000 0.000 -3.484) 3.484 3.491 ( 0.000 0.000 -11.774) 11.774 3.526 ( 0.000 0.000 0.572) 0.572 3.529 ( 0.000 0.000 0.650) 0.650 3.588 ( 0.000 0.000 -11.559) 11.559 3.661 ( 0.000 0.000 -0.369) 0.369 3.678 ( 0.000 0.000 -0.537) 0.537 5.018 ( 0.000 0.000 2.034) 2.034 5.031 ( 0.000 0.000 1.632) 1.632 5.555 ( 0.000 0.000 -8.991) 8.991 5.563 ( 0.000 0.000 -9.013) 9.013 5.966 ( 0.000 0.000 -2.621) 2.621 5.974 ( 0.000 0.000 -2.744) 2.744 6.068 ( 0.000 0.000 -0.121) 0.121 6.071 ( 0.000 0.000 -0.119) 0.119 6.073 ( 0.000 0.000 0.049) 0.049 6.085 ( 0.000 0.000 -0.197) 0.197 7.841 ( 0.000 0.000 -0.253) 0.253 7.847 ( 0.000 0.000 -0.355) 0.355======================= Grid point 71 (26/60) =======================q-point: ( 0.14 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 87Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.354 ( 3.427 0.000 3.437) 4.854 0.571 ( 11.602 0.000 6.818) 13.457 0.660 ( -0.884 0.000 -4.962) 5.040 0.702 ( 0.536 0.000 5.629) 5.655 0.820 ( 9.146 0.000 4.955) 10.402 0.963 ( -0.054 0.000 0.880) 0.881 1.058 ( 3.893 0.000 0.114) 3.895 1.106 ( -0.955 0.000 2.711) 2.875 1.201 ( 0.657 0.000 -0.253) 0.704 1.231 ( 1.413 0.000 16.793) 16.852 1.277 ( -0.592 0.000 0.140) 0.609 1.404 ( 0.319 0.000 2.600) 2.620 1.462 ( -0.827 0.000 8.677) 8.716 1.533 ( 2.087 0.000 -1.712) 2.699 1.548 ( 1.086 0.000 2.288) 2.533 1.594 ( -0.552 0.000 -4.127) 4.164 1.596 ( -5.315 0.000 1.287) 5.469 1.721 ( -0.133 0.000 0.765) 0.777 1.761 ( -1.519 0.000 4.922) 5.151 1.858 ( -1.336 0.000 2.853) 3.151 1.885 ( 0.729 0.000 1.519) 1.685 1.889 ( -0.687 0.000 -0.642) 0.941 1.949 ( 2.210 0.000 -3.057) 3.772 1.987 ( -3.479 0.000 -2.415) 4.235 2.008 ( 2.777 0.000 -1.900) 3.365 2.077 ( -0.197 0.000 -0.572) 0.605 2.117 ( 2.574 0.000 1.190) 2.836 2.158 ( -0.908 0.000 -2.177) 2.359 2.229 ( 0.432 0.000 3.354) 3.382 2.349 ( -1.178 0.000 -3.355) 3.556 3.479 ( -0.896 0.000 -10.656) 10.693 3.529 ( -0.216 0.000 -1.805) 1.818 3.542 ( 1.144 0.000 -0.242) 1.169 3.575 ( -0.870 0.000 -8.647) 8.690 3.661 ( -0.035 0.000 -0.382) 0.384 3.676 ( -0.195 0.000 -0.530) 0.565 5.022 ( 0.413 0.000 2.034) 2.076 5.034 ( 0.283 0.000 1.683) 1.707 5.558 ( 0.300 0.000 -8.545) 8.551 5.565 ( 0.212 0.000 -8.545) 8.547 5.968 ( 0.259 0.000 -2.415) 2.429 5.976 ( 0.157 0.000 -2.481) 2.486 6.069 ( -0.360 0.000 0.031) 0.361 6.073 ( 0.483 0.000 -0.208) 0.526 6.076 ( 0.501 0.000 -0.254) 0.561 6.080 ( -0.485 0.000 -0.187) 0.520 7.838 ( -0.332 0.000 -0.287) 0.439 7.843 ( -0.382 0.000 -0.385) 0.542======================= Grid point 72 (27/60) =======================q-point: ( 0.29 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 87Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.437 ( 4.405 0.000 -0.894) 4.495 0.633 ( -1.802 0.000 -4.562) 4.905 0.726 ( 2.013 0.000 6.597) 6.897 0.819 ( 11.982 0.000 2.435) 12.226 0.938 ( -2.700 0.000 1.975) 3.345 1.026 ( 9.902 0.000 1.047) 9.957 1.113 ( 2.095 0.000 1.104) 2.368 1.148 ( 4.293 0.000 0.409) 4.312 1.215 ( 0.711 0.000 -0.740) 1.026 1.255 ( 0.255 0.000 11.296) 11.299 1.262 ( -0.909 0.000 -0.426) 1.004 1.417 ( 1.365 0.000 1.898) 2.337 1.459 ( 0.737 0.000 10.305) 10.332 1.469 ( -6.859 0.000 0.698) 6.894 1.562 ( 0.181 0.000 -1.739) 1.749 1.581 ( 1.974 0.000 1.810) 2.678 1.591 ( 0.631 0.000 -2.079) 2.172 1.705 ( -1.366 0.000 1.342) 1.915 1.745 ( -0.061 0.000 1.911) 1.912 1.798 ( -3.539 0.000 0.782) 3.624 1.858 ( -1.686 0.000 -2.330) 2.876 1.897 ( -3.345 0.000 -0.960) 3.480 1.938 ( 1.125 0.000 2.612) 2.844 1.998 ( 2.529 0.000 -2.573) 3.608 2.061 ( -1.439 0.000 2.477) 2.865 2.077 ( 3.484 0.000 -1.328) 3.728 2.137 ( -0.809 0.000 -2.678) 2.797 2.165 ( 2.206 0.000 2.685) 3.475 2.238 ( 0.198 0.000 4.067) 4.072 2.313 ( -2.341 0.000 -2.997) 3.803 3.462 ( -0.658 0.000 -10.050) 10.072 3.506 ( -1.796 0.000 -7.891) 8.092 3.565 ( 1.048 0.000 -0.223) 1.071 3.571 ( 0.435 0.000 -1.591) 1.649 3.660 ( 0.004 0.000 -0.416) 0.416 3.671 ( -0.288 0.000 -0.513) 0.589 5.033 ( 0.546 0.000 2.035) 2.107 5.041 ( 0.317 0.000 1.806) 1.834 5.565 ( 0.393 0.000 -7.595) 7.605 5.570 ( 0.246 0.000 -7.557) 7.561 5.976 ( 0.506 0.000 -1.973) 2.037 5.981 ( 0.364 0.000 -1.983) 2.016 6.060 ( -0.420 0.000 -0.015) 0.420 6.068 ( -0.638 0.000 -0.161) 0.658 6.084 ( 0.483 0.000 -0.351) 0.597 6.087 ( 0.437 0.000 -0.430) 0.613 7.830 ( -0.391 0.000 -0.362) 0.533 7.833 ( -0.485 0.000 -0.440) 0.654======================= Grid point 73 (28/60) =======================q-point: ( 0.43 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 87Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.521 ( 3.795 0.000 -3.446) 5.126 0.587 ( -2.789 0.000 -4.220) 5.058 0.784 ( 3.629 0.000 5.976) 6.991 0.865 ( -4.144 0.000 4.074) 5.811 1.031 ( 8.700 0.000 1.251) 8.790 1.149 ( -1.115 0.000 -0.429) 1.195 1.182 ( 4.100 0.000 -0.352) 4.115 1.207 ( 2.879 0.000 2.395) 3.745 1.227 ( -0.113 0.000 -1.650) 1.654 1.243 ( -0.511 0.000 2.210) 2.269 1.250 ( 0.653 0.000 -0.068) 0.657 1.331 ( -6.383 0.000 0.108) 6.384 1.462 ( 2.311 0.000 4.660) 5.202 1.480 ( 0.653 0.000 8.239) 8.265 1.564 ( 1.035 0.000 -1.105) 1.514 1.598 ( -0.790 0.000 0.695) 1.053 1.625 ( 2.285 0.000 1.893) 2.967 1.670 ( -2.053 0.000 1.704) 2.668 1.736 ( -0.954 0.000 -0.124) 0.962 1.749 ( -0.882 0.000 -2.458) 2.612 1.825 ( -1.456 0.000 -3.143) 3.464 1.830 ( -1.722 0.000 -2.131) 2.740 1.975 ( 2.143 0.000 6.239) 6.597 2.021 ( -2.331 0.000 5.559) 6.028 2.047 ( 2.236 0.000 -2.377) 3.264 2.087 ( -1.653 0.000 -2.046) 2.630 2.179 ( 3.961 0.000 -2.309) 4.585 2.205 ( 1.707 0.000 3.922) 4.277 2.232 ( -0.848 0.000 4.306) 4.388 2.255 ( -3.420 0.000 -2.537) 4.258 3.457 ( 0.199 0.000 -9.370) 9.372 3.472 ( -1.326 0.000 -8.852) 8.950 3.580 ( 0.404 0.000 -0.152) 0.431 3.581 ( 0.312 0.000 -0.179) 0.360 3.662 ( 0.121 0.000 -0.456) 0.472 3.665 ( -0.247 0.000 -0.489) 0.548 5.042 ( 0.334 0.000 2.013) 2.040 5.045 ( 0.049 0.000 1.935) 1.935 5.572 ( 0.221 0.000 -6.865) 6.869 5.573 ( 0.058 0.000 -6.840) 6.841 5.986 ( 0.341 0.000 -1.616) 1.651 5.988 ( 0.179 0.000 -1.614) 1.624 6.055 ( -0.104 0.000 -0.072) 0.126 6.057 ( -0.369 0.000 -0.122) 0.388 6.091 ( 0.212 0.000 -0.455) 0.502 6.092 ( 0.084 0.000 -0.491) 0.498 7.824 ( -0.131 0.000 -0.432) 0.451 7.825 ( -0.253 0.000 -0.462) 0.526======================= Grid point 77 (29/60) =======================q-point: ( 0.00 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.446 ( 0.000 9.148 1.791) 9.321 0.477 ( 0.000 4.433 10.221) 11.141 0.653 ( 0.000 -3.360 0.821) 3.459 0.676 ( 0.000 -3.890 7.465) 8.417 0.719 ( 0.000 5.320 0.929) 5.400 0.971 ( 0.000 0.926 1.158) 1.483 1.008 ( 0.000 -0.694 0.374) 0.789 1.057 ( 0.000 -6.462 3.005) 7.127 1.203 ( 0.000 1.030 -0.274) 1.066 1.264 ( 0.000 -1.671 0.230) 1.686 1.267 ( 0.000 4.540 16.213) 16.837 1.398 ( 0.000 -0.587 7.006) 7.031 1.479 ( 0.000 0.573 4.727) 4.762 1.537 ( 0.000 3.088 -2.988) 4.297 1.560 ( 0.000 0.389 1.200) 1.262 1.596 ( 0.000 0.880 0.839) 1.216 1.658 ( 0.000 -0.239 1.399) 1.419 1.678 ( 0.000 -3.142 -1.401) 3.440 1.759 ( 0.000 -2.418 7.454) 7.836 1.834 ( 0.000 -5.287 1.564) 5.514 1.855 ( 0.000 1.427 -2.166) 2.594 1.896 ( 0.000 -0.513 -1.487) 1.573 1.948 ( 0.000 1.562 -0.648) 1.691 1.971 ( 0.000 0.039 5.027) 5.027 2.044 ( 0.000 0.601 -2.552) 2.621 2.073 ( 0.000 -0.573 -2.668) 2.729 2.084 ( 0.000 1.072 0.586) 1.221 2.149 ( 0.000 -1.534 -2.393) 2.843 2.273 ( 0.000 3.559 -0.317) 3.573 2.356 ( 0.000 -0.598 -3.586) 3.636 3.504 ( 0.000 1.265 -11.641) 11.710 3.526 ( 0.000 0.047 0.583) 0.585 3.529 ( 0.000 -0.046 0.638) 0.640 3.571 ( 0.000 -1.521 -11.404) 11.505 3.665 ( 0.000 0.333 -0.466) 0.572 3.677 ( 0.000 -0.146 -0.558) 0.577 5.020 ( 0.000 0.190 1.975) 1.984 5.029 ( 0.000 -0.190 1.691) 1.701 5.556 ( 0.000 0.115 -8.992) 8.993 5.561 ( 0.000 -0.119 -9.008) 9.009 5.967 ( 0.000 0.102 -2.624) 2.626 5.973 ( 0.000 -0.141 -2.708) 2.712 6.068 ( 0.000 0.044 -0.121) 0.129 6.070 ( 0.000 -0.045 -0.119) 0.127 6.075 ( 0.000 0.199 0.001) 0.199 6.084 ( 0.000 -0.160 -0.172) 0.235 7.842 ( 0.000 0.075 -0.266) 0.276 7.846 ( 0.000 -0.081 -0.338) 0.347======================= Grid point 78 (30/60) =======================q-point: ( 0.14 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.453 ( 1.426 7.223 1.604) 7.535 0.612 ( 10.751 3.868 5.597) 12.723 0.647 ( -0.273 -3.165 0.662) 3.245 0.718 ( 0.115 4.630 2.374) 5.204 0.782 ( 8.716 -3.312 4.551) 10.375 0.978 ( 0.251 0.683 1.013) 1.247 1.038 ( 2.290 -2.718 0.863) 3.658 1.065 ( 1.769 -3.177 2.386) 4.349 1.207 ( 0.372 0.679 -0.412) 0.877 1.247 ( -1.186 -1.086 2.195) 2.721 1.287 ( 1.377 3.871 12.942) 13.578 1.416 ( 1.605 0.045 5.760) 5.979 1.456 ( -1.656 -0.262 4.441) 4.747 1.520 ( -2.928 -2.224 0.257) 3.686 1.566 ( 0.940 2.442 0.439) 2.653 1.590 ( 0.094 2.380 0.329) 2.405 1.640 ( -0.828 1.665 -2.230) 2.903 1.686 ( -0.017 -2.937 1.465) 3.282 1.755 ( -0.611 -0.851 6.215) 6.303 1.832 ( -0.603 -3.848 1.869) 4.320 1.866 ( 1.092 -0.053 -1.518) 1.870 1.884 ( -0.910 -0.369 -1.457) 1.757 1.964 ( 0.425 0.694 0.292) 0.865 1.979 ( 0.770 -1.125 1.118) 1.764 2.001 ( -1.603 1.260 -2.024) 2.873 2.067 ( -0.427 -1.190 -0.580) 1.391 2.127 ( 2.435 0.640 0.500) 2.567 2.152 ( 0.175 -0.457 -2.076) 2.133 2.269 ( -0.326 3.094 0.455) 3.144 2.344 ( -1.154 -0.577 -3.289) 3.533 3.489 ( -1.051 0.971 -10.172) 10.272 3.526 ( -0.543 -0.354 -3.098) 3.165 3.542 ( 1.122 0.115 -0.582) 1.269 3.564 ( -0.323 -0.950 -7.306) 7.375 3.664 ( -0.074 0.297 -0.443) 0.538 3.675 ( -0.191 -0.139 -0.526) 0.577 5.024 ( 0.392 0.169 1.981) 2.027 5.033 ( 0.300 -0.172 1.732) 1.766 5.559 ( 0.288 0.102 -8.543) 8.548 5.564 ( 0.226 -0.106 -8.542) 8.546 5.969 ( 0.250 0.091 -2.416) 2.430 5.974 ( 0.178 -0.118 -2.461) 2.470 6.070 ( -0.269 0.082 -0.050) 0.285 6.074 ( 0.302 0.043 -0.196) 0.362 6.075 ( 0.292 -0.038 -0.206) 0.360 6.080 ( -0.197 -0.059 -0.179) 0.272 7.838 ( -0.339 0.068 -0.299) 0.457 7.842 ( -0.375 -0.073 -0.369) 0.531======================= Grid point 79 (31/60) =======================q-point: ( 0.29 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.497 ( 2.726 4.848 -0.683) 5.603 0.637 ( -0.882 -0.892 -1.498) 1.954 0.727 ( 1.412 2.011 4.894) 5.476 0.845 ( 10.572 2.241 1.786) 10.954 0.913 ( 0.166 -2.263 2.430) 3.325 1.015 ( 6.486 -1.909 0.848) 6.814 1.096 ( 3.983 -1.493 1.242) 4.432 1.130 ( 3.333 -1.262 0.450) 3.592 1.219 ( -0.940 -0.638 0.533) 1.255 1.225 ( 1.060 -0.485 -0.194) 1.181 1.305 ( -0.277 3.477 7.823) 8.566 1.410 ( -3.832 -1.856 1.800) 4.622 1.454 ( -0.213 0.133 3.228) 3.238 1.467 ( 2.061 0.078 7.675) 7.947 1.577 ( -0.064 1.098 1.617) 1.956 1.603 ( 0.615 2.272 -1.957) 3.061 1.629 ( -0.154 2.833 -2.279) 3.639 1.674 ( -1.204 -2.500 3.055) 4.126 1.744 ( -0.032 0.059 3.418) 3.418 1.799 ( -2.400 -0.482 0.456) 2.490 1.862 ( -1.242 0.309 -2.308) 2.639 1.891 ( -0.030 -1.351 0.768) 1.554 1.915 ( -2.056 -0.345 -1.757) 2.727 2.003 ( 0.099 -3.649 -0.957) 3.774 2.020 ( 1.861 1.211 0.211) 2.231 2.071 ( 1.385 -1.048 1.493) 2.291 2.149 ( -0.079 0.889 0.198) 0.914 2.172 ( 1.751 0.117 1.107) 2.075 2.262 ( -0.416 2.053 1.616) 2.645 2.311 ( -2.033 -0.292 -2.611) 3.322 3.469 ( -0.857 0.634 -9.839) 9.896 3.500 ( -1.693 -0.615 -8.377) 8.568 3.565 ( 0.996 0.003 -0.292) 1.038 3.569 ( 0.600 -0.190 -1.196) 1.351 3.663 ( -0.045 0.213 -0.420) 0.473 3.670 ( -0.251 -0.093 -0.483) 0.552 5.034 ( 0.509 0.111 1.999) 2.066 5.040 ( 0.346 -0.124 1.836) 1.872 5.566 ( 0.373 0.069 -7.586) 7.595 5.569 ( 0.269 -0.069 -7.560) 7.565 5.977 ( 0.490 0.064 -1.972) 2.033 5.980 ( 0.389 -0.073 -1.979) 2.018 6.061 ( -0.450 0.076 -0.045) 0.459 6.066 ( -0.597 -0.146 -0.151) 0.633 6.085 ( 0.470 0.086 -0.354) 0.595 6.087 ( 0.432 -0.005 -0.408) 0.595 7.830 ( -0.404 0.048 -0.373) 0.552 7.833 ( -0.470 -0.051 -0.427) 0.638======================= Grid point 80 (32/60) =======================q-point: ( 0.43 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.555 ( 2.870 2.997 -2.127) 4.663 0.607 ( -2.131 1.516 -2.494) 3.614 0.776 ( 3.272 -0.291 5.415) 6.334 0.850 ( -3.764 -1.668 3.930) 5.692 1.042 ( 7.549 1.104 0.620) 7.654 1.126 ( 2.273 -1.800 -1.154) 3.121 1.159 ( -0.645 -2.695 1.333) 3.075 1.166 ( 1.274 -3.354 -0.247) 3.596 1.222 ( 2.622 1.576 -1.097) 3.250 1.263 ( 1.808 0.289 0.594) 1.925 1.276 ( -1.924 2.005 0.798) 2.891 1.313 ( -4.307 -0.429 1.077) 4.460 1.488 ( 2.263 1.213 7.327) 7.764 1.508 ( 0.831 2.054 7.097) 7.435 1.573 ( 0.360 -1.782 0.575) 1.907 1.595 ( -1.237 0.714 -1.290) 1.925 1.639 ( 0.733 1.595 -0.597) 1.855 1.651 ( -0.634 0.235 2.644) 2.729 1.748 ( -0.203 0.574 0.174) 0.633 1.756 ( -1.226 0.614 -1.743) 2.218 1.836 ( -0.954 1.005 -2.616) 2.960 1.845 ( -1.690 1.472 -1.757) 2.848 1.935 ( 1.822 -3.322 3.387) 5.082 1.976 ( -2.038 -3.926 2.763) 5.215 2.061 ( 1.926 0.996 -0.996) 2.386 2.089 ( -0.531 -0.173 -1.395) 1.503 2.166 ( 2.054 -0.251 3.347) 3.935 2.195 ( 0.069 -1.138 3.335) 3.524 2.253 ( -0.232 1.669 0.759) 1.849 2.269 ( -1.799 0.838 -1.709) 2.619 3.459 ( -0.022 0.215 -9.307) 9.310 3.470 ( -1.101 -0.228 -8.944) 9.014 3.579 ( 0.384 -0.067 -0.153) 0.418 3.580 ( 0.320 -0.087 -0.179) 0.377 3.663 ( 0.070 0.117 -0.422) 0.444 3.666 ( -0.188 0.007 -0.447) 0.485 5.042 ( 0.290 0.029 2.000) 2.022 5.044 ( 0.088 -0.055 1.945) 1.947 5.572 ( 0.198 0.026 -6.859) 6.862 5.573 ( 0.082 -0.021 -6.841) 6.842 5.986 ( 0.319 0.024 -1.615) 1.646 5.987 ( 0.204 -0.023 -1.614) 1.627 6.055 ( -0.143 0.006 -0.083) 0.166 6.056 ( -0.329 -0.073 -0.119) 0.358 6.091 ( 0.193 0.055 -0.456) 0.498 6.092 ( 0.102 0.016 -0.481) 0.492 7.824 ( -0.149 0.017 -0.436) 0.461 7.825 ( -0.235 -0.019 -0.457) 0.514======================= Grid point 84 (33/60) =======================q-point: ( 0.00 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.575 ( 0.000 -4.659 0.088) 4.659 0.575 ( 0.000 4.659 0.088) 4.659 0.580 ( 0.000 -5.624 8.474) 10.171 0.580 ( 0.000 5.624 8.474) 10.171 0.887 ( 0.000 -10.269 2.703) 10.619 0.887 ( 0.000 10.269 2.703) 10.619 0.991 ( 0.000 -1.034 0.803) 1.309 0.991 ( 0.000 1.034 0.803) 1.309 1.230 ( 0.000 -1.677 -0.131) 1.682 1.230 ( 0.000 1.677 -0.131) 1.682 1.356 ( 0.000 -3.846 11.844) 12.453 1.356 ( 0.000 3.846 11.844) 12.453 1.518 ( 0.000 -3.119 2.232) 3.835 1.518 ( 0.000 3.119 2.232) 3.835 1.608 ( 0.000 -3.905 -2.202) 4.483 1.608 ( 0.000 3.905 -2.202) 4.483 1.644 ( 0.000 -2.227 1.684) 2.792 1.644 ( 0.000 2.227 1.684) 2.792 1.746 ( 0.000 -2.511 3.556) 4.353 1.746 ( 0.000 2.511 3.556) 4.353 1.880 ( 0.000 -1.083 -1.698) 2.014 1.880 ( 0.000 1.083 -1.698) 2.014 1.969 ( 0.000 -0.531 4.297) 4.329 1.969 ( 0.000 0.531 4.297) 4.329 2.059 ( 0.000 -0.835 -2.616) 2.746 2.059 ( 0.000 0.835 -2.616) 2.746 2.114 ( 0.000 -1.902 -1.676) 2.536 2.114 ( 0.000 1.902 -1.676) 2.536 2.331 ( 0.000 -2.144 -2.941) 3.640 2.331 ( 0.000 2.144 -2.941) 3.640 3.527 ( 0.000 -0.066 0.611) 0.615 3.527 ( 0.000 0.066 0.611) 0.615 3.536 ( 0.000 -1.923 -11.414) 11.575 3.536 ( 0.000 1.923 -11.414) 11.575 3.672 ( 0.000 -0.345 -0.536) 0.637 3.672 ( 0.000 0.345 -0.536) 0.637 5.025 ( 0.000 -0.268 1.832) 1.852 5.025 ( 0.000 0.268 1.832) 1.852 5.559 ( 0.000 -0.166 -8.998) 9.000 5.559 ( 0.000 0.166 -8.998) 9.000 5.970 ( 0.000 -0.171 -2.650) 2.656 5.970 ( 0.000 0.171 -2.650) 2.656 6.069 ( 0.000 -0.063 -0.120) 0.135 6.069 ( 0.000 0.063 -0.120) 0.135 6.080 ( 0.000 -0.252 -0.097) 0.271 6.080 ( 0.000 0.252 -0.097) 0.271 7.844 ( 0.000 -0.111 -0.300) 0.320 7.844 ( 0.000 0.111 -0.300) 0.320======================= Grid point 86 (34/60) =======================q-point: ( 0.14 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.567 ( 0.341 -4.725 1.327) 4.919 0.567 ( 0.341 4.725 1.327) 4.919 0.697 ( 8.842 -4.519 4.502) 10.903 0.697 ( 8.842 4.519 4.502) 10.903 0.878 ( -0.458 -9.310 2.559) 9.666 0.878 ( -0.458 9.310 2.559) 9.667 1.027 ( 3.158 -1.513 0.958) 3.630 1.027 ( 3.158 1.513 0.958) 3.630 1.225 ( -0.455 -1.092 -0.242) 1.207 1.225 ( -0.455 1.092 -0.242) 1.207 1.371 ( 1.307 -4.010 11.600) 12.343 1.371 ( 1.307 4.010 11.600) 12.343 1.478 ( -2.841 -2.035 0.432) 3.521 1.478 ( -2.841 2.035 0.432) 3.521 1.623 ( 0.634 -3.016 -0.523) 3.126 1.623 ( 0.634 3.017 -0.523) 3.126 1.644 ( 0.031 -1.904 1.455) 2.396 1.644 ( 0.031 1.904 1.455) 2.396 1.758 ( 0.841 -2.386 3.407) 4.243 1.758 ( 0.841 2.386 3.407) 4.243 1.875 ( -0.369 -0.645 -2.006) 2.139 1.875 ( -0.369 0.645 -2.006) 2.139 1.970 ( -0.487 -0.107 2.509) 2.558 1.970 ( -0.487 0.107 2.509) 2.558 2.035 ( -0.916 -1.885 -1.657) 2.672 2.035 ( -0.916 1.885 -1.657) 2.672 2.140 ( 1.626 -0.732 -0.777) 1.946 2.140 ( 1.626 0.732 -0.777) 1.946 2.321 ( -0.942 -1.961 -2.355) 3.206 2.321 ( -0.942 1.961 -2.355) 3.206 3.511 ( -1.212 -1.124 -7.720) 7.895 3.511 ( -1.212 1.124 -7.720) 7.895 3.548 ( 0.831 -0.546 -2.779) 2.951 3.548 ( 0.831 0.546 -2.779) 2.951 3.670 ( -0.145 -0.307 -0.498) 0.603 3.670 ( -0.145 0.307 -0.498) 0.603 5.028 ( 0.344 -0.242 1.854) 1.901 5.028 ( 0.344 0.242 1.854) 1.901 5.561 ( 0.257 -0.148 -8.540) 8.545 5.561 ( 0.257 0.148 -8.540) 8.545 5.972 ( 0.220 -0.148 -2.429) 2.443 5.972 ( 0.220 0.148 -2.429) 2.443 6.072 ( -0.079 -0.144 -0.162) 0.231 6.072 ( -0.079 0.144 -0.162) 0.231 6.078 ( 0.138 -0.144 -0.159) 0.255 6.078 ( 0.138 0.144 -0.159) 0.255 7.840 ( -0.356 -0.100 -0.332) 0.498 7.840 ( -0.356 0.100 -0.332) 0.498======================= Grid point 88 (35/60) =======================q-point: ( 0.29 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.583 ( 1.252 -3.887 0.654) 4.135 0.583 ( 1.252 3.887 0.654) 4.135 0.816 ( 0.371 -5.240 2.576) 5.851 0.816 ( 0.371 5.240 2.576) 5.851 0.937 ( 7.695 -4.731 1.399) 9.141 0.937 ( 7.695 4.731 1.399) 9.141 1.099 ( 3.468 -1.499 0.672) 3.838 1.099 ( 3.468 1.499 0.672) 3.838 1.219 ( 0.244 -0.600 -0.437) 0.781 1.219 ( 0.244 0.600 -0.437) 0.781 1.368 ( -2.528 -2.625 5.234) 6.377 1.368 ( -2.528 2.625 5.234) 6.377 1.459 ( 1.874 -0.365 4.220) 4.632 1.459 ( 1.874 0.365 4.220) 4.632 1.613 ( -1.583 -1.981 1.436) 2.914 1.613 ( -1.583 1.981 1.436) 2.914 1.653 ( 0.810 -0.789 -0.133) 1.138 1.653 ( 0.810 0.789 -0.133) 1.138 1.766 ( -0.024 -2.301 3.032) 3.806 1.766 ( -0.024 2.301 3.032) 3.806 1.868 ( -0.397 -0.505 -1.980) 2.082 1.868 ( -0.397 0.505 -1.980) 2.082 1.939 ( -2.078 -2.415 -1.309) 3.444 1.939 ( -2.078 2.415 -1.309) 3.444 2.047 ( 1.619 -1.329 1.069) 2.351 2.047 ( 1.619 1.329 1.069) 2.351 2.165 ( 0.807 -0.697 1.146) 1.565 2.165 ( 0.807 0.697 1.146) 1.565 2.297 ( -1.306 -1.302 -1.245) 2.225 2.297 ( -1.306 1.302 -1.245) 2.225 3.484 ( -1.317 -0.899 -9.237) 9.373 3.484 ( -1.317 0.899 -9.237) 9.373 3.566 ( 0.847 -0.115 -0.590) 1.039 3.566 ( 0.847 0.115 -0.590) 1.039 3.667 ( -0.153 -0.210 -0.438) 0.509 3.667 ( -0.153 0.210 -0.438) 0.509 5.037 ( 0.423 -0.167 1.915) 1.968 5.037 ( 0.423 0.167 1.915) 1.968 5.568 ( 0.323 -0.098 -7.569) 7.577 5.568 ( 0.323 0.098 -7.569) 7.577 5.979 ( 0.444 -0.097 -1.972) 2.024 5.979 ( 0.444 0.097 -1.972) 2.024 6.063 ( -0.521 -0.151 -0.107) 0.553 6.063 ( -0.521 0.151 -0.107) 0.553 6.086 ( 0.445 -0.067 -0.373) 0.584 6.086 ( 0.445 0.067 -0.373) 0.584 7.832 ( -0.437 -0.070 -0.399) 0.596 7.832 ( -0.437 0.070 -0.399) 0.596======================= Grid point 90 (36/60) =======================q-point: ( 0.43 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.609 ( 0.911 -1.811 -0.266) 2.044 0.609 ( 0.911 1.811 -0.266) 2.044 0.801 ( -0.797 -2.819 3.638) 4.671 0.801 ( -0.797 2.819 3.639) 4.671 1.075 ( 5.038 -2.512 -0.092) 5.630 1.075 ( 5.038 2.513 -0.092) 5.630 1.133 ( -0.603 -0.459 -0.374) 0.845 1.133 ( -0.603 0.459 -0.374) 0.845 1.249 ( 2.117 -1.099 -0.553) 2.449 1.249 ( 2.117 1.099 -0.553) 2.449 1.310 ( -2.319 -0.781 1.196) 2.724 1.310 ( -2.319 0.781 1.196) 2.724 1.511 ( 2.417 -1.223 6.858) 7.374 1.511 ( 2.417 1.223 6.858) 7.374 1.569 ( -2.291 -1.416 2.082) 3.404 1.569 ( -2.291 1.416 2.082) 3.404 1.671 ( 0.790 -0.072 -2.207) 2.345 1.671 ( 0.790 0.072 -2.207) 2.345 1.760 ( -0.546 -0.537 1.195) 1.419 1.760 ( -0.546 0.537 1.195) 1.419 1.864 ( 0.221 -1.636 -1.046) 1.955 1.864 ( 0.221 1.637 -1.046) 1.955 1.901 ( -1.474 -2.671 0.439) 3.082 1.901 ( -1.474 2.671 0.439) 3.082 2.079 ( 1.090 -0.813 -0.933) 1.649 2.079 ( 1.090 0.813 -0.933) 1.649 2.174 ( 0.147 -0.895 4.593) 4.681 2.174 ( 0.147 0.895 4.593) 4.681 2.275 ( -0.715 -0.423 -1.029) 1.322 2.275 ( -0.715 0.423 -1.029) 1.322 3.464 ( -0.559 -0.314 -9.140) 9.163 3.464 ( -0.559 0.314 -9.140) 9.163 3.579 ( 0.347 -0.012 -0.165) 0.384 3.579 ( 0.347 0.012 -0.165) 0.384 3.665 ( -0.055 -0.075 -0.398) 0.409 3.665 ( -0.055 0.075 -0.398) 0.409 5.043 ( 0.187 -0.060 1.972) 1.981 5.043 ( 0.187 0.060 1.972) 1.981 5.573 ( 0.141 -0.034 -6.847) 6.849 5.573 ( 0.141 0.034 -6.847) 6.849 5.987 ( 0.263 -0.034 -1.614) 1.635 5.987 ( 0.263 0.034 -1.614) 1.635 6.055 ( -0.237 -0.054 -0.105) 0.265 6.055 ( -0.237 0.054 -0.105) 0.265 6.092 ( 0.146 -0.028 -0.465) 0.488 6.092 ( 0.146 0.028 -0.465) 0.488 7.825 ( -0.191 -0.025 -0.446) 0.486 7.825 ( -0.191 0.025 -0.446) 0.486======================= Grid point 105 (37/60) =======================q-point: ( 0.00 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.383 ( 0.000 0.000 1.712) 1.712 0.591 ( 0.000 0.000 -2.423) 2.423 0.649 ( 0.000 0.000 9.706) 9.706 0.855 ( 0.000 0.000 5.274) 5.274 0.892 ( 0.000 0.000 12.363) 12.363 0.981 ( 0.000 0.000 -3.665) 3.665 0.982 ( 0.000 0.000 0.778) 0.778 1.191 ( 0.000 0.000 0.041) 0.041 1.195 ( 0.000 0.000 2.277) 2.277 1.292 ( 0.000 0.000 0.234) 0.234 1.423 ( 0.000 0.000 3.120) 3.120 1.424 ( 0.000 0.000 -3.739) 3.739 1.442 ( 0.000 0.000 2.924) 2.924 1.519 ( 0.000 0.000 -3.128) 3.128 1.536 ( 0.000 0.000 -1.097) 1.097 1.573 ( 0.000 0.000 0.846) 0.846 1.677 ( 0.000 0.000 -3.819) 3.819 1.700 ( 0.000 0.000 -0.504) 0.504 1.783 ( 0.000 0.000 -1.945) 1.945 1.870 ( 0.000 0.000 0.174) 0.174 1.873 ( 0.000 0.000 -0.875) 0.875 1.926 ( 0.000 0.000 -0.321) 0.321 1.950 ( 0.000 0.000 -1.009) 1.009 1.959 ( 0.000 0.000 2.711) 2.711 1.995 ( 0.000 0.000 -1.558) 1.558 2.033 ( 0.000 0.000 -1.760) 1.760 2.134 ( 0.000 0.000 -0.684) 0.684 2.239 ( 0.000 0.000 13.949) 13.949 2.286 ( 0.000 0.000 -3.492) 3.492 2.405 ( 0.000 0.000 11.341) 11.341 3.240 ( 0.000 0.000 -11.279) 11.279 3.344 ( 0.000 0.000 -11.496) 11.496 3.539 ( 0.000 0.000 0.547) 0.547 3.543 ( 0.000 0.000 0.575) 0.575 3.660 ( 0.000 0.000 0.087) 0.087 3.671 ( 0.000 0.000 -0.180) 0.180 5.055 ( 0.000 0.000 1.436) 1.436 5.061 ( 0.000 0.000 1.151) 1.151 5.389 ( 0.000 0.000 -6.346) 6.346 5.394 ( 0.000 0.000 -6.568) 6.568 5.916 ( 0.000 0.000 -1.947) 1.947 5.922 ( 0.000 0.000 -2.104) 2.104 6.065 ( 0.000 0.000 -0.075) 0.075 6.068 ( 0.000 0.000 -0.098) 0.098 6.075 ( 0.000 0.000 0.132) 0.132 6.080 ( 0.000 0.000 -0.227) 0.227 7.833 ( 0.000 0.000 -0.398) 0.398 7.843 ( 0.000 0.000 -0.120) 0.120======================= Grid point 106 (38/60) =======================q-point: ( 0.14 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.395 ( 1.221 0.000 1.375) 1.839 0.585 ( -0.612 0.000 -2.263) 2.344 0.725 ( 6.903 0.000 7.791) 10.409 0.888 ( -0.238 0.000 10.184) 10.187 0.926 ( 6.412 0.000 4.474) 7.819 0.988 ( 0.356 0.000 2.052) 2.083 1.030 ( 4.535 0.000 -2.894) 5.380 1.165 ( -1.181 0.000 1.549) 1.948 1.212 ( 0.395 0.000 1.168) 1.233 1.280 ( -0.868 0.000 0.183) 0.887 1.407 ( -1.531 0.000 1.168) 1.925 1.429 ( 0.386 0.000 0.135) 0.409 1.472 ( 2.723 0.000 0.016) 2.723 1.512 ( -0.657 0.000 -3.182) 3.249 1.541 ( 0.263 0.000 -1.545) 1.567 1.575 ( 0.333 0.000 1.345) 1.386 1.622 ( -4.747 0.000 0.393) 4.763 1.690 ( -0.624 0.000 -4.537) 4.579 1.751 ( -2.544 0.000 -2.192) 3.358 1.837 ( -2.616 0.000 -2.326) 3.501 1.905 ( -2.851 0.000 -0.155) 2.855 1.908 ( 2.827 0.000 0.141) 2.830 1.943 ( -2.528 0.000 -1.189) 2.794 1.981 ( 2.924 0.000 -1.048) 3.106 2.004 ( 2.122 0.000 4.342) 4.832 2.067 ( 2.650 0.000 -0.845) 2.782 2.121 ( -1.204 0.000 -0.793) 1.442 2.264 ( 2.079 0.000 12.463) 12.635 2.277 ( -0.876 0.000 -3.321) 3.435 2.406 ( 0.112 0.000 10.884) 10.884 3.243 ( 0.291 0.000 -10.586) 10.590 3.334 ( -0.871 0.000 -10.760) 10.796 3.546 ( 0.722 0.000 0.383) 0.817 3.551 ( 0.756 0.000 0.388) 0.850 3.659 ( -0.065 0.000 0.073) 0.098 3.669 ( -0.169 0.000 -0.165) 0.236 5.060 ( 0.426 0.000 1.446) 1.507 5.065 ( 0.371 0.000 1.187) 1.244 5.402 ( 1.194 0.000 -5.910) 6.029 5.407 ( 1.170 0.000 -6.099) 6.211 5.921 ( 0.488 0.000 -1.892) 1.954 5.926 ( 0.439 0.000 -2.035) 2.082 6.069 ( 0.340 0.000 -0.141) 0.368 6.071 ( -0.398 0.000 0.115) 0.414 6.072 ( 0.322 0.000 -0.168) 0.363 6.075 ( -0.451 0.000 -0.208) 0.496 7.829 ( -0.365 0.000 -0.409) 0.548 7.838 ( -0.462 0.000 -0.160) 0.488======================= Grid point 107 (39/60) =======================q-point: ( 0.29 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.430 ( 2.205 0.000 0.528) 2.267 0.565 ( -1.372 0.000 -1.866) 2.316 0.889 ( 0.554 0.000 7.201) 7.222 0.891 ( 8.778 0.000 4.492) 9.861 0.984 ( -0.929 0.000 2.936) 3.079 1.074 ( 7.266 0.000 3.223) 7.948 1.140 ( 5.621 0.000 -0.773) 5.674 1.156 ( 0.488 0.000 2.007) 2.065 1.209 ( -0.509 0.000 -0.101) 0.519 1.269 ( -0.136 0.000 1.623) 1.628 1.348 ( -4.081 0.000 0.982) 4.197 1.448 ( 1.268 0.000 -2.390) 2.705 1.485 ( -5.990 0.000 1.352) 6.140 1.499 ( -0.169 0.000 -4.478) 4.481 1.539 ( 3.514 0.000 1.512) 3.826 1.578 ( 0.997 0.000 -2.234) 2.446 1.589 ( 0.974 0.000 1.963) 2.192 1.672 ( -1.155 0.000 -4.904) 5.038 1.700 ( -2.148 0.000 -2.928) 3.631 1.787 ( -2.338 0.000 -2.215) 3.221 1.830 ( -4.232 0.000 -0.400) 4.251 1.866 ( -4.371 0.000 -1.360) 4.578 1.964 ( 2.551 0.000 -0.150) 2.555 2.055 ( 4.002 0.000 -1.535) 4.286 2.060 ( 2.793 0.000 5.079) 5.796 2.089 ( -1.788 0.000 -0.775) 1.949 2.114 ( 1.694 0.000 1.309) 2.141 2.250 ( -1.803 0.000 -2.843) 3.367 2.310 ( 2.380 0.000 10.561) 10.826 2.405 ( -0.364 0.000 9.949) 9.956 3.251 ( 0.566 0.000 -9.178) 9.196 3.312 ( -1.259 0.000 -9.322) 9.407 3.564 ( 0.948 0.000 0.157) 0.961 3.569 ( 0.890 0.000 0.166) 0.905 3.658 ( -0.045 0.000 0.037) 0.059 3.665 ( -0.245 0.000 -0.126) 0.276 5.070 ( 0.549 0.000 1.460) 1.560 5.074 ( 0.446 0.000 1.277) 1.353 5.431 ( 1.435 0.000 -4.978) 5.181 5.434 ( 1.353 0.000 -5.091) 5.268 5.935 ( 0.769 0.000 -1.786) 1.944 5.938 ( 0.677 0.000 -1.887) 2.005 6.061 ( -0.486 0.000 0.066) 0.490 6.064 ( -0.579 0.000 -0.156) 0.599 6.077 ( 0.356 0.000 -0.258) 0.440 6.079 ( 0.311 0.000 -0.293) 0.427 7.821 ( -0.412 0.000 -0.418) 0.587 7.826 ( -0.579 0.000 -0.249) 0.630======================= Grid point 108 (40/60) =======================q-point: ( 0.43 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.480 ( 2.578 0.000 -0.463) 2.620 0.529 ( -2.173 0.000 -1.288) 2.526 0.912 ( 1.654 0.000 5.238) 5.493 0.952 ( -2.074 0.000 3.836) 4.360 1.059 ( 7.607 0.000 2.348) 7.961 1.165 ( -0.557 0.000 2.921) 2.973 1.180 ( 1.396 0.000 -0.382) 1.448 1.198 ( -0.564 0.000 -1.066) 1.206 1.226 ( 2.759 0.000 0.839) 2.884 1.266 ( -2.638 0.000 0.297) 2.655 1.284 ( 2.169 0.000 3.944) 4.501 1.364 ( -5.435 0.000 3.411) 6.417 1.477 ( 1.610 0.000 -4.083) 4.389 1.501 ( -0.235 0.000 -4.841) 4.846 1.604 ( 2.203 0.000 2.867) 3.616 1.607 ( 1.127 0.000 1.566) 1.929 1.609 ( 1.762 0.000 -3.726) 4.122 1.644 ( -1.633 0.000 -4.527) 4.813 1.679 ( 0.265 0.000 -2.789) 2.801 1.723 ( -3.930 0.000 -0.849) 4.021 1.768 ( -1.074 0.000 -2.089) 2.349 1.788 ( -2.871 0.000 -1.710) 3.342 2.010 ( 2.081 0.000 -0.692) 2.193 2.050 ( -1.956 0.000 -1.183) 2.285 2.108 ( 1.834 0.000 4.551) 4.906 2.129 ( -0.203 0.000 3.297) 3.303 2.136 ( 3.780 0.000 -1.534) 4.079 2.203 ( -2.843 0.000 -2.197) 3.593 2.355 ( 2.013 0.000 9.484) 9.695 2.389 ( -1.255 0.000 9.325) 9.409 3.266 ( 0.880 0.000 -8.214) 8.261 3.287 ( -1.188 0.000 -8.280) 8.365 3.580 ( 0.511 0.000 0.102) 0.521 3.582 ( 0.314 0.000 0.109) 0.332 3.658 ( 0.066 0.000 -0.015) 0.067 3.660 ( -0.195 0.000 -0.072) 0.208 5.079 ( 0.289 0.000 1.444) 1.473 5.081 ( 0.154 0.000 1.378) 1.386 5.453 ( 0.657 0.000 -4.288) 4.338 5.454 ( 0.520 0.000 -4.323) 4.354 5.948 ( 0.448 0.000 -1.724) 1.781 5.950 ( 0.325 0.000 -1.760) 1.790 6.054 ( -0.181 0.000 -0.005) 0.181 6.055 ( -0.295 0.000 -0.084) 0.307 6.082 ( 0.147 0.000 -0.334) 0.365 6.083 ( 0.071 0.000 -0.353) 0.360 7.815 ( -0.113 0.000 -0.394) 0.410 7.817 ( -0.312 0.000 -0.335) 0.458======================= Grid point 112 (41/60) =======================q-point: ( 0.00 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.465 ( 0.000 6.619 0.852) 6.674 0.614 ( 0.000 1.105 -2.033) 2.314 0.679 ( 0.000 2.978 9.101) 9.576 0.824 ( 0.000 -2.978 6.116) 6.802 0.902 ( 0.000 2.329 12.532) 12.747 0.982 ( 0.000 0.154 -2.247) 2.252 0.985 ( 0.000 0.141 -0.919) 0.930 1.149 ( 0.000 -5.023 4.900) 7.017 1.198 ( 0.000 0.755 -0.229) 0.789 1.260 ( 0.000 -2.336 -0.631) 2.419 1.400 ( 0.000 -0.964 -2.135) 2.342 1.447 ( 0.000 -0.439 0.348) 0.560 1.474 ( 0.000 4.220 -2.623) 4.969 1.513 ( 0.000 0.501 -1.234) 1.332 1.549 ( 0.000 -0.948 -0.771) 1.222 1.590 ( 0.000 3.332 0.473) 3.365 1.651 ( 0.000 -4.013 -1.114) 4.165 1.688 ( 0.000 0.097 -1.337) 1.340 1.813 ( 0.000 2.077 -1.408) 2.509 1.843 ( 0.000 -3.404 0.346) 3.421 1.853 ( 0.000 -1.975 1.753) 2.641 1.867 ( 0.000 -0.639 -0.922) 1.121 1.989 ( 0.000 2.785 1.643) 3.233 2.001 ( 0.000 0.542 -1.594) 1.683 2.027 ( 0.000 -0.530 -1.737) 1.816 2.037 ( 0.000 4.658 -0.859) 4.737 2.111 ( 0.000 -2.256 -0.081) 2.258 2.191 ( 0.000 -3.405 5.525) 6.490 2.327 ( 0.000 2.639 4.630) 5.330 2.397 ( 0.000 -0.820 10.434) 10.467 3.254 ( 0.000 1.464 -11.314) 11.408 3.328 ( 0.000 -1.527 -11.457) 11.558 3.539 ( 0.000 0.063 0.551) 0.555 3.542 ( 0.000 -0.062 0.571) 0.574 3.662 ( 0.000 0.233 0.044) 0.237 3.670 ( 0.000 -0.095 -0.146) 0.174 5.056 ( 0.000 0.086 1.394) 1.396 5.060 ( 0.000 -0.087 1.192) 1.195 5.390 ( 0.000 0.072 -6.377) 6.378 5.393 ( 0.000 -0.070 -6.534) 6.534 5.917 ( 0.000 0.065 -1.971) 1.972 5.921 ( 0.000 -0.091 -2.083) 2.085 6.066 ( 0.000 0.041 -0.079) 0.089 6.068 ( 0.000 -0.041 -0.095) 0.103 6.076 ( 0.000 0.086 0.077) 0.116 6.080 ( 0.000 -0.066 -0.176) 0.188 7.835 ( 0.000 0.136 -0.356) 0.381 7.841 ( 0.000 -0.137 -0.159) 0.210======================= Grid point 113 (42/60) =======================q-point: ( 0.14 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.471 ( 0.707 6.247 0.873) 6.347 0.609 ( -0.455 1.320 -1.880) 2.342 0.751 ( 6.402 2.501 7.254) 9.993 0.878 ( 2.675 -2.107 6.072) 6.961 0.906 ( 2.550 0.804 9.608) 9.973 1.003 ( 1.790 0.878 1.370) 2.419 1.028 ( 3.969 -0.121 -1.866) 4.387 1.145 ( -0.159 -3.292 4.236) 5.367 1.201 ( 0.417 -0.417 0.175) 0.615 1.246 ( -1.377 -2.286 -0.434) 2.704 1.411 ( 0.568 -0.798 -2.914) 3.074 1.434 ( -1.920 2.342 1.226) 3.267 1.466 ( 0.620 -1.548 -3.078) 3.501 1.504 ( -1.286 -0.429 -2.141) 2.534 1.555 ( 0.445 0.256 -1.080) 1.195 1.593 ( -0.083 2.788 1.365) 3.105 1.609 ( -2.174 -0.726 -1.121) 2.551 1.696 ( 0.132 0.074 -1.791) 1.797 1.779 ( -2.632 2.169 -1.687) 3.805 1.835 ( -1.024 -0.053 -1.044) 1.463 1.868 ( 0.164 -2.443 0.374) 2.477 1.886 ( 2.118 -2.464 1.275) 3.491 1.949 ( -2.808 0.948 -1.284) 3.230 1.976 ( -2.165 0.039 -0.926) 2.355 2.039 ( 2.373 1.383 2.591) 3.776 2.084 ( 1.664 1.783 0.076) 2.440 2.109 ( 0.508 -0.778 -1.129) 1.462 2.208 ( 1.368 -3.159 2.731) 4.395 2.328 ( 0.135 2.700 6.086) 6.660 2.399 ( 0.086 -0.845 10.182) 10.217 3.256 ( 0.129 1.295 -10.616) 10.696 3.320 ( -0.689 -1.341 -10.734) 10.839 3.547 ( 0.706 0.052 0.381) 0.804 3.550 ( 0.728 -0.087 0.388) 0.830 3.661 ( -0.072 0.222 0.042) 0.237 3.669 ( -0.150 -0.077 -0.127) 0.211 5.061 ( 0.416 0.076 1.408) 1.470 5.065 ( 0.377 -0.081 1.225) 1.284 5.403 ( 1.191 0.069 -5.937) 6.055 5.406 ( 1.174 -0.066 -6.071) 6.183 5.922 ( 0.484 0.060 -1.915) 1.976 5.926 ( 0.449 -0.081 -2.016) 2.067 6.069 ( 0.111 -0.004 -0.066) 0.129 6.071 ( 0.147 -0.072 -0.126) 0.207 6.072 ( -0.141 0.110 -0.027) 0.181 6.075 ( -0.308 -0.017 -0.186) 0.360 7.830 ( -0.379 0.121 -0.372) 0.544 7.836 ( -0.447 -0.122 -0.195) 0.503======================= Grid point 114 (43/60) =======================q-point: ( 0.29 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.494 ( 1.550 5.409 0.495) 5.648 0.595 ( -1.003 2.062 -1.581) 2.785 0.881 ( 2.454 -0.044 6.876) 7.301 0.909 ( 5.341 1.113 4.270) 6.928 0.980 ( 1.497 -0.070 4.785) 5.014 1.069 ( 4.961 -0.532 3.783) 6.262 1.119 ( 4.222 -1.672 0.441) 4.562 1.160 ( 2.005 -0.648 2.754) 3.468 1.209 ( -1.748 -1.238 -0.671) 2.245 1.224 ( 1.896 -1.579 0.606) 2.541 1.360 ( -4.207 1.009 -0.126) 4.328 1.411 ( -2.878 -1.593 -0.994) 3.437 1.476 ( 0.197 -1.446 -4.224) 4.468 1.495 ( 1.310 -2.961 -3.620) 4.856 1.545 ( -0.696 2.067 -0.987) 2.394 1.583 ( 0.911 0.049 -2.318) 2.491 1.618 ( 0.957 3.403 1.669) 3.909 1.690 ( -0.682 1.005 -0.959) 1.547 1.728 ( -2.116 2.529 -2.378) 4.065 1.812 ( -1.112 1.825 -1.679) 2.718 1.824 ( -3.944 -0.229 0.373) 3.968 1.874 ( -3.877 0.869 -1.439) 4.226 1.937 ( 2.240 -2.733 0.974) 3.665 1.977 ( 1.642 -4.261 -0.508) 4.594 2.072 ( -0.020 -0.624 1.726) 1.835 2.090 ( 0.715 -0.215 1.862) 2.006 2.149 ( 2.453 2.767 -0.513) 3.734 2.232 ( 0.769 -1.440 -1.355) 2.122 2.335 ( 0.653 1.968 9.215) 9.445 2.397 ( -0.351 -0.851 9.664) 9.708 3.260 ( 0.308 0.867 -9.198) 9.244 3.303 ( -0.980 -0.878 -9.297) 9.390 3.564 ( 0.902 0.003 0.139) 0.913 3.567 ( 0.860 -0.137 0.150) 0.883 3.660 ( -0.052 0.199 0.033) 0.209 3.665 ( -0.198 -0.014 -0.081) 0.214 5.071 ( 0.531 0.048 1.435) 1.531 5.074 ( 0.458 -0.062 1.305) 1.385 5.431 ( 1.423 0.056 -4.995) 5.194 5.434 ( 1.365 -0.051 -5.075) 5.256 5.935 ( 0.759 0.045 -1.802) 1.956 5.938 ( 0.694 -0.054 -1.874) 1.999 6.061 ( -0.492 0.020 0.045) 0.494 6.063 ( -0.554 -0.075 -0.108) 0.569 6.078 ( 0.339 0.062 -0.276) 0.441 6.079 ( 0.305 0.003 -0.303) 0.430 7.822 ( -0.436 0.082 -0.393) 0.593 7.826 ( -0.554 -0.083 -0.273) 0.623======================= Grid point 115 (44/60) =======================q-point: ( 0.43 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.531 ( 1.954 4.335 -0.295) 4.764 0.568 ( -1.649 3.160 -1.080) 3.724 0.910 ( 1.672 -0.053 6.267) 6.486 0.947 ( -1.595 -0.703 4.821) 5.127 1.063 ( 5.979 0.539 1.790) 6.264 1.143 ( 0.413 -0.971 2.322) 2.550 1.164 ( 0.068 -2.524 0.849) 2.664 1.177 ( 0.339 -3.878 2.067) 4.407 1.224 ( 2.747 1.548 1.136) 3.352 1.270 ( -0.774 1.908 -0.673) 2.166 1.286 ( -0.019 -0.820 1.650) 1.843 1.330 ( -3.747 -1.464 1.191) 4.196 1.497 ( 0.994 -1.391 -6.045) 6.282 1.503 ( 0.038 -0.960 -5.967) 6.044 1.566 ( 1.964 0.276 -1.246) 2.342 1.598 ( -0.471 0.130 -3.384) 3.419 1.633 ( 1.280 1.627 2.168) 2.998 1.670 ( -1.499 0.833 0.361) 1.753 1.706 ( 0.192 2.562 -1.744) 3.105 1.742 ( -3.471 1.044 -0.711) 3.693 1.795 ( -0.382 2.809 -1.445) 3.182 1.809 ( -2.063 2.153 -1.627) 3.397 1.977 ( 1.657 -3.386 0.123) 3.772 1.998 ( -0.118 -4.953 -0.492) 4.978 2.073 ( 0.814 -0.744 1.553) 1.905 2.094 ( -0.672 -1.763 1.991) 2.743 2.198 ( 2.221 3.000 -0.281) 3.743 2.231 ( -0.943 1.528 -1.652) 2.440 2.356 ( 1.333 0.180 10.065) 10.155 2.382 ( -1.093 -0.666 9.525) 9.610 3.269 ( 0.582 0.310 -8.213) 8.239 3.284 ( -0.880 -0.293 -8.259) 8.311 3.579 ( 0.456 -0.092 0.068) 0.470 3.580 ( 0.320 -0.156 0.074) 0.363 3.660 ( 0.043 0.167 0.013) 0.173 3.662 ( -0.138 0.088 -0.027) 0.166 5.080 ( 0.268 0.010 1.437) 1.462 5.080 ( 0.173 -0.030 1.390) 1.401 5.453 ( 0.637 0.024 -4.295) 4.342 5.454 ( 0.540 -0.017 -4.320) 4.353 5.948 ( 0.431 0.018 -1.729) 1.783 5.949 ( 0.344 -0.018 -1.755) 1.789 6.054 ( -0.197 -0.006 -0.004) 0.197 6.054 ( -0.277 -0.040 -0.059) 0.286 6.082 ( 0.134 0.036 -0.350) 0.376 6.083 ( 0.080 0.013 -0.363) 0.372 7.815 ( -0.142 0.029 -0.385) 0.412 7.817 ( -0.283 -0.029 -0.343) 0.446======================= Grid point 119 (45/60) =======================q-point: ( 0.00 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.581 ( 0.000 -4.529 0.240) 4.535 0.581 ( 0.000 4.529 0.240) 4.535 0.752 ( 0.000 -4.106 7.696) 8.723 0.752 ( 0.000 4.106 7.696) 8.723 0.985 ( 0.000 -0.153 -1.694) 1.701 0.985 ( 0.000 0.153 -1.694) 1.701 1.012 ( 0.000 -7.975 8.809) 11.883 1.012 ( 0.000 7.976 8.809) 11.883 1.221 ( 0.000 -1.621 -0.717) 1.773 1.221 ( 0.000 1.621 -0.717) 1.773 1.413 ( 0.000 -2.015 -3.915) 4.403 1.413 ( 0.000 2.015 -3.915) 4.403 1.535 ( 0.000 -1.013 -0.455) 1.110 1.535 ( 0.000 1.013 -0.455) 1.110 1.564 ( 0.000 -4.748 -1.733) 5.054 1.564 ( 0.000 4.748 -1.733) 5.054 1.655 ( 0.000 -3.152 0.536) 3.197 1.655 ( 0.000 3.152 0.536) 3.197 1.820 ( 0.000 -0.998 2.113) 2.337 1.820 ( 0.000 0.998 2.113) 2.337 1.848 ( 0.000 -1.389 -1.077) 1.757 1.848 ( 0.000 1.389 -1.076) 1.757 2.014 ( 0.000 -0.764 -1.672) 1.838 2.014 ( 0.000 0.764 -1.672) 1.838 2.052 ( 0.000 -3.406 0.056) 3.407 2.052 ( 0.000 3.406 0.056) 3.407 2.120 ( 0.000 -3.889 1.856) 4.309 2.120 ( 0.000 3.889 1.856) 4.309 2.371 ( 0.000 -1.838 8.197) 8.401 2.371 ( 0.000 1.838 8.197) 8.401 3.291 ( 0.000 -2.103 -11.384) 11.576 3.291 ( 0.000 2.103 -11.384) 11.576 3.541 ( 0.000 -0.088 0.561) 0.568 3.541 ( 0.000 0.088 0.561) 0.568 3.667 ( 0.000 -0.241 -0.054) 0.247 3.667 ( 0.000 0.241 -0.054) 0.247 5.058 ( 0.000 -0.122 1.293) 1.298 5.058 ( 0.000 0.122 1.293) 1.298 5.392 ( 0.000 -0.100 -6.454) 6.455 5.392 ( 0.000 0.100 -6.454) 6.455 5.919 ( 0.000 -0.110 -2.029) 2.032 5.919 ( 0.000 0.110 -2.029) 2.032 6.067 ( 0.000 -0.058 -0.087) 0.104 6.067 ( 0.000 0.058 -0.087) 0.104 6.078 ( 0.000 -0.108 -0.051) 0.119 6.078 ( 0.000 0.108 -0.051) 0.119 7.838 ( 0.000 -0.193 -0.257) 0.321 7.838 ( 0.000 0.193 -0.257) 0.321======================= Grid point 121 (46/60) =======================q-point: ( 0.14 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.582 ( 0.187 -4.267 0.292) 4.281 0.582 ( 0.187 4.267 0.292) 4.282 0.814 ( 5.217 -3.681 6.039) 8.788 0.814 ( 5.217 3.681 6.039) 8.788 0.981 ( 0.322 -4.287 4.742) 6.401 0.981 ( 0.322 4.287 4.742) 6.401 1.051 ( 3.111 -3.562 3.201) 5.710 1.051 ( 3.111 3.562 3.201) 5.711 1.213 ( -0.628 -1.269 -0.869) 1.661 1.213 ( -0.628 1.269 -0.869) 1.661 1.421 ( 0.578 -1.888 -4.535) 4.946 1.421 ( 0.578 1.888 -4.535) 4.946 1.483 ( -3.450 -1.945 0.076) 3.961 1.483 ( -3.450 1.945 0.076) 3.961 1.575 ( 0.063 -1.496 -2.372) 2.805 1.575 ( 0.063 1.496 -2.372) 2.805 1.667 ( 0.923 -3.133 0.615) 3.324 1.667 ( 0.923 3.133 0.615) 3.324 1.821 ( -0.937 -2.311 0.179) 2.500 1.821 ( -0.937 2.311 0.179) 2.500 1.848 ( 1.011 -1.373 0.630) 1.818 1.848 ( 1.011 1.373 0.630) 1.818 1.968 ( -3.404 -0.860 -1.482) 3.811 1.968 ( -3.404 0.860 -1.482) 3.811 2.068 ( 0.743 -1.840 1.567) 2.528 2.068 ( 0.743 1.840 1.567) 2.528 2.148 ( 2.286 -3.089 -0.018) 3.843 2.148 ( 2.286 3.089 -0.018) 3.843 2.373 ( 0.080 -1.836 8.476) 8.672 2.373 ( 0.080 1.836 8.476) 8.672 3.288 ( -0.271 -1.856 -10.677) 10.840 3.288 ( -0.271 1.856 -10.677) 10.840 3.548 ( 0.696 -0.097 0.383) 0.800 3.548 ( 0.696 0.097 0.383) 0.800 3.666 ( -0.106 -0.217 -0.039) 0.244 3.666 ( -0.106 0.217 -0.039) 0.244 5.063 ( 0.394 -0.111 1.317) 1.379 5.063 ( 0.394 0.111 1.317) 1.379 5.405 ( 1.183 -0.096 -6.002) 6.119 5.405 ( 1.183 0.096 -6.002) 6.119 5.924 ( 0.469 -0.099 -1.967) 2.025 5.924 ( 0.469 0.099 -1.967) 2.025 6.069 ( 0.078 -0.062 -0.087) 0.132 6.069 ( 0.078 0.062 -0.087) 0.132 6.074 ( -0.176 -0.085 -0.117) 0.227 6.074 ( -0.176 0.085 -0.117) 0.227 7.833 ( -0.413 -0.172 -0.283) 0.529 7.833 ( -0.413 0.172 -0.283) 0.529======================= Grid point 123 (47/60) =======================q-point: ( 0.29 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.589 ( 0.467 -3.250 -0.104) 3.285 0.589 ( 0.467 3.250 -0.104) 3.285 0.902 ( 2.363 -1.735 4.491) 5.363 0.902 ( 2.363 1.735 4.491) 5.363 1.020 ( 3.742 -4.046 6.930) 8.854 1.020 ( 3.742 4.046 6.930) 8.854 1.116 ( 2.575 -1.783 1.217) 3.361 1.116 ( 2.575 1.783 1.217) 3.361 1.210 ( 1.089 -0.910 -0.546) 1.520 1.210 ( 1.089 0.910 -0.546) 1.520 1.386 ( -4.026 -1.530 -0.993) 4.420 1.386 ( -4.026 1.530 -0.993) 4.420 1.456 ( 0.798 -0.389 -4.822) 4.903 1.456 ( 0.798 0.389 -4.822) 4.903 1.575 ( 0.266 -1.021 -3.050) 3.228 1.575 ( 0.266 1.021 -3.050) 3.228 1.680 ( 0.149 -2.242 1.317) 2.605 1.680 ( 0.149 2.242 1.317) 2.605 1.787 ( -2.116 -2.849 -1.028) 3.695 1.787 ( -2.116 2.849 -1.028) 3.695 1.872 ( 0.149 -3.341 1.367) 3.612 1.872 ( 0.149 3.341 1.367) 3.613 1.907 ( -1.390 -2.681 -1.417) 3.336 1.907 ( -1.390 2.681 -1.417) 3.336 2.075 ( -0.002 -0.829 1.417) 1.642 2.075 ( -0.002 0.829 1.417) 1.642 2.198 ( 2.476 -2.151 -0.665) 3.347 2.198 ( 2.476 2.151 -0.665) 3.347 2.372 ( -0.181 -1.672 9.144) 9.297 2.372 ( -0.181 1.672 9.144) 9.297 3.281 ( -0.325 -1.231 -9.246) 9.333 3.281 ( -0.325 1.231 -9.246) 9.333 3.565 ( 0.844 -0.094 0.129) 0.859 3.565 ( 0.844 0.094 0.129) 0.859 3.664 ( -0.106 -0.149 -0.004) 0.183 3.664 ( -0.106 0.149 -0.004) 0.183 5.072 ( 0.492 -0.078 1.371) 1.459 5.072 ( 0.492 0.078 1.371) 1.459 5.433 ( 1.395 -0.075 -5.035) 5.225 5.433 ( 1.395 0.075 -5.035) 5.225 5.936 ( 0.730 -0.070 -1.839) 1.980 5.936 ( 0.730 0.070 -1.839) 1.980 6.062 ( -0.516 -0.065 -0.019) 0.520 6.062 ( -0.516 0.065 -0.019) 0.520 6.079 ( 0.312 -0.042 -0.302) 0.437 6.079 ( 0.312 0.042 -0.302) 0.437 7.824 ( -0.495 -0.117 -0.333) 0.608 7.824 ( -0.495 0.117 -0.333) 0.608======================= Grid point 125 (48/60) =======================q-point: ( 0.43 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.597 ( 0.269 -1.255 -0.714) 1.469 0.597 ( 0.269 1.255 -0.714) 1.469 0.922 ( 0.248 -1.418 6.837) 6.986 0.922 ( 0.248 1.418 6.837) 6.986 1.093 ( 2.361 -2.929 1.626) 4.099 1.093 ( 2.361 2.929 1.626) 4.099 1.138 ( 0.374 -0.637 2.377) 2.489 1.138 ( 0.374 0.637 2.377) 2.490 1.258 ( 2.350 -1.611 1.123) 3.062 1.258 ( 2.349 1.611 1.123) 3.062 1.309 ( -2.977 -1.457 -0.343) 3.332 1.309 ( -2.977 1.457 -0.343) 3.332 1.473 ( 0.685 -0.215 -6.883) 6.920 1.473 ( 0.685 0.215 -6.883) 6.920 1.591 ( 1.113 -1.033 -4.293) 4.554 1.591 ( 1.113 1.033 -4.293) 4.554 1.665 ( -1.419 -1.190 3.021) 3.543 1.665 ( -1.419 1.190 3.021) 3.543 1.747 ( -1.237 -0.899 -1.406) 2.077 1.747 ( -1.237 0.899 -1.406) 2.077 1.853 ( -0.673 -0.781 -0.770) 1.287 1.853 ( -0.673 0.781 -0.770) 1.287 1.916 ( 0.674 -0.731 0.384) 1.066 1.916 ( 0.674 0.731 0.384) 1.066 2.072 ( -0.184 -0.505 1.054) 1.183 2.072 ( -0.184 0.505 1.054) 1.183 2.238 ( 1.191 -0.972 -1.255) 1.985 2.238 ( 1.191 0.972 -1.255) 1.985 2.366 ( -0.280 -0.828 10.173) 10.211 2.366 ( -0.280 0.828 10.173) 10.211 3.276 ( -0.144 -0.426 -8.225) 8.237 3.276 ( -0.144 0.426 -8.225) 8.237 3.578 ( 0.364 -0.041 0.039) 0.369 3.578 ( 0.364 0.041 0.039) 0.369 3.662 ( -0.032 -0.052 0.027) 0.067 3.662 ( -0.032 0.052 0.027) 0.067 5.080 ( 0.219 -0.028 1.416) 1.434 5.080 ( 0.219 0.028 1.416) 1.434 5.454 ( 0.589 -0.029 -4.309) 4.349 5.454 ( 0.589 0.029 -4.309) 4.349 5.949 ( 0.390 -0.026 -1.743) 1.786 5.949 ( 0.390 0.026 -1.743) 1.786 6.054 ( -0.237 -0.023 -0.020) 0.239 6.054 ( -0.237 0.023 -0.020) 0.239 6.083 ( 0.105 -0.016 -0.369) 0.384 6.083 ( 0.105 0.016 -0.369) 0.384 7.816 ( -0.213 -0.041 -0.364) 0.424 7.816 ( -0.213 0.041 -0.364) 0.424======================= Grid point 140 (49/60) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.403 ( 0.000 0.000 0.000) 0.000 0.567 ( 0.000 0.000 0.000) 0.000 0.795 ( 0.000 0.000 -0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.990 ( 0.000 0.000 0.000) 0.000 1.110 ( 0.000 0.000 -0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.192 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 -0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 -0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 -0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 -0.000) 0.000 2.013 ( 0.000 0.000 -0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 -0.000) 0.000 2.458 ( 0.000 0.000 -0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 -0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 5.071 ( 0.000 0.000 -0.000) 0.000 5.074 ( 0.000 0.000 0.000) 0.000 5.321 ( 0.000 0.000 -0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 5.899 ( 0.000 0.000 -0.000) 0.000 6.065 ( 0.000 0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.077 ( 0.000 0.000 0.000) 0.000 6.078 ( 0.000 0.000 0.000) 0.000 7.829 ( 0.000 0.000 0.000) 0.000 7.841 ( 0.000 0.000 0.000) 0.000======================= Grid point 142 (50/60) =======================q-point: ( 0.14 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.413 ( 0.989 0.000 0.000) 0.989 0.563 ( -0.429 0.000 0.000) 0.429 0.843 ( 4.443 0.000 -0.000) 4.443 0.941 ( 6.365 0.000 0.000) 6.365 0.970 ( -1.438 0.000 -0.000) 1.438 1.001 ( 6.228 0.000 0.000) 6.228 1.090 ( -1.759 0.000 -0.000) 1.759 1.173 ( 1.680 0.000 0.000) 1.680 1.199 ( 0.488 0.000 0.000) 0.488 1.280 ( -0.761 0.000 0.000) 0.761 1.386 ( 0.482 0.000 0.000) 0.482 1.432 ( -2.598 0.000 0.000) 2.598 1.454 ( -0.249 0.000 -0.000) 0.249 1.513 ( 1.450 0.000 0.000) 1.450 1.562 ( -0.412 0.000 -4.397) 4.416 1.562 ( -0.396 0.000 4.397) 4.414 1.580 ( 1.101 0.000 0.000) 1.101 1.639 ( -4.658 0.000 0.000) 4.658 1.728 ( -2.897 0.000 0.000) 2.897 1.811 ( -3.295 0.000 0.000) 3.295 1.902 ( -2.366 0.000 -0.000) 2.366 1.928 ( -3.149 0.000 0.000) 3.149 1.928 ( 2.423 0.000 -0.000) 2.423 1.958 ( 2.856 0.000 0.000) 2.856 2.048 ( 3.041 0.000 0.000) 3.041 2.050 ( 3.992 0.000 -0.000) 3.992 2.124 ( -1.279 0.000 0.000) 1.279 2.234 ( -0.603 0.000 -0.000) 0.603 2.459 ( 0.114 0.000 -0.000) 0.114 2.515 ( 0.114 0.000 0.000) 0.114 3.128 ( 0.997 0.000 0.000) 0.997 3.188 ( 0.103 0.000 -0.000) 0.103 3.551 ( 0.595 0.000 0.000) 0.595 3.556 ( 0.609 0.000 0.000) 0.609 3.660 ( -0.079 0.000 0.000) 0.079 3.668 ( -0.152 0.000 0.000) 0.152 5.076 ( 0.436 0.000 -0.000) 0.436 5.078 ( 0.409 0.000 0.000) 0.409 5.339 ( 1.636 0.000 -0.000) 1.636 5.341 ( 1.667 0.000 0.000) 1.667 5.901 ( 0.526 0.000 0.000) 0.526 5.904 ( 0.486 0.000 -0.000) 0.486 6.068 ( 0.280 0.000 0.000) 0.280 6.070 ( 0.261 0.000 0.000) 0.261 6.072 ( -0.417 0.000 0.000) 0.417 6.073 ( -0.429 0.000 0.000) 0.429 7.825 ( -0.374 0.000 0.000) 0.374 7.836 ( -0.502 0.000 0.000) 0.502======================= Grid point 144 (51/60) =======================q-point: ( 0.29 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.442 ( 1.756 0.000 0.000) 1.756 0.548 ( -1.065 0.000 0.000) 1.065 0.951 ( -0.231 0.000 -0.000) 0.231 0.958 ( 6.525 0.000 -0.000) 6.525 1.048 ( -2.282 0.000 -0.000) 2.282 1.097 ( 8.285 0.000 0.000) 8.285 1.152 ( 7.826 0.000 0.000) 7.826 1.181 ( -0.690 0.000 0.000) 0.690 1.202 ( -0.353 0.000 0.000) 0.353 1.298 ( 2.531 0.000 -0.000) 2.531 1.353 ( -5.088 0.000 0.000) 5.088 1.394 ( 0.138 0.000 0.000) 0.138 1.435 ( -1.314 0.000 -0.000) 1.314 1.534 ( -4.798 0.000 0.000) 4.798 1.547 ( -1.182 0.000 -0.000) 1.182 1.556 ( -0.508 0.000 0.000) 0.508 1.566 ( 3.401 0.000 0.000) 3.401 1.608 ( 1.557 0.000 0.000) 1.557 1.671 ( -2.383 0.000 0.000) 2.383 1.760 ( -1.774 0.000 0.000) 1.774 1.825 ( -4.767 0.000 -0.000) 4.767 1.850 ( -4.341 0.000 0.000) 4.341 1.975 ( 2.015 0.000 -0.000) 2.015 2.024 ( 3.118 0.000 0.000) 3.118 2.096 ( -1.053 0.000 0.000) 1.053 2.110 ( 2.724 0.000 0.000) 2.724 2.123 ( 2.935 0.000 -0.000) 2.935 2.215 ( -1.368 0.000 -0.000) 1.368 2.465 ( 0.512 0.000 0.000) 0.512 2.513 ( -0.362 0.000 0.000) 0.362 3.152 ( 1.196 0.000 0.000) 1.196 3.189 ( -0.035 0.000 -0.000) 0.035 3.566 ( 0.870 0.000 0.000) 0.870 3.571 ( 0.806 0.000 0.000) 0.806 3.658 ( -0.072 0.000 0.000) 0.072 3.664 ( -0.216 0.000 0.000) 0.216 5.086 ( 0.549 0.000 -0.000) 0.549 5.088 ( 0.505 0.000 0.000) 0.505 5.378 ( 1.950 0.000 -0.000) 1.950 5.380 ( 1.933 0.000 0.000) 1.933 5.915 ( 0.799 0.000 0.000) 0.799 5.917 ( 0.741 0.000 0.000) 0.741 6.062 ( -0.521 0.000 0.000) 0.521 6.063 ( -0.540 0.000 0.000) 0.540 6.074 ( 0.300 0.000 0.000) 0.300 6.076 ( 0.255 0.000 0.000) 0.255 7.816 ( -0.409 0.000 0.000) 0.409 7.824 ( -0.631 0.000 0.000) 0.631======================= Grid point 146 (52/60) =======================q-point: ( 0.43 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.481 ( 2.043 0.000 0.000) 2.043 0.520 ( -1.734 0.000 0.000) 1.734 0.963 ( 1.397 0.000 -0.000) 1.397 1.001 ( -2.228 0.000 0.000) 2.228 1.095 ( 6.901 0.000 -0.000) 6.901 1.172 ( 0.148 0.000 0.000) 0.148 1.186 ( -1.017 0.000 0.000) 1.017 1.224 ( -3.012 0.000 0.000) 3.012 1.253 ( 1.792 0.000 -0.000) 1.792 1.273 ( 3.015 0.000 0.000) 3.015 1.361 ( 3.527 0.000 -0.000) 3.527 1.396 ( 0.220 0.000 0.000) 0.220 1.409 ( -1.127 0.000 -0.000) 1.127 1.439 ( -4.254 0.000 0.000) 4.254 1.537 ( -0.037 0.000 -0.000) 0.037 1.544 ( -0.624 0.000 0.000) 0.624 1.628 ( 1.703 0.000 0.000) 1.703 1.637 ( 0.917 0.000 -0.000) 0.917 1.651 ( 1.520 0.000 0.000) 1.520 1.714 ( -3.865 0.000 0.000) 3.865 1.746 ( -1.330 0.000 0.000) 1.330 1.769 ( -3.215 0.000 0.000) 3.215 2.010 ( 1.541 0.000 0.000) 1.541 2.038 ( -1.207 0.000 0.000) 1.207 2.121 ( 2.989 0.000 0.000) 2.989 2.152 ( 1.375 0.000 0.000) 1.375 2.160 ( 0.663 0.000 -0.000) 0.663 2.178 ( -2.366 0.000 -0.000) 2.366 2.480 ( 0.959 0.000 0.000) 0.959 2.500 ( -0.921 0.000 0.000) 0.921 3.173 ( 0.839 0.000 0.000) 0.839 3.185 ( -0.397 0.000 -0.000) 0.397 3.581 ( 0.494 0.000 -0.000) 0.494 3.583 ( 0.314 0.000 0.000) 0.314 3.658 ( 0.031 0.000 0.000) 0.031 3.660 ( -0.160 0.000 -0.000) 0.160 5.095 ( 0.259 0.000 -0.000) 0.259 5.096 ( 0.210 0.000 0.000) 0.210 5.408 ( 0.857 0.000 -0.000) 0.857 5.409 ( 0.779 0.000 0.000) 0.779 5.929 ( 0.439 0.000 0.000) 0.439 5.929 ( 0.372 0.000 0.000) 0.372 6.054 ( -0.226 0.000 0.000) 0.226 6.054 ( -0.248 0.000 0.000) 0.248 6.078 ( 0.121 0.000 0.000) 0.121 6.079 ( 0.061 0.000 0.000) 0.061 7.811 ( -0.088 0.000 0.000) 0.088 7.813 ( -0.353 0.000 0.000) 0.353======================= Grid point 154 (53/60) =======================q-point: ( 0.00 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.478 ( 0.000 6.263 0.000) 6.263 0.593 ( 0.000 1.647 -0.000) 1.647 0.818 ( 0.000 2.134 -0.000) 2.134 0.873 ( 0.000 0.004 0.000) 0.004 0.931 ( 0.000 -0.116 0.000) 0.116 0.972 ( 0.000 -1.779 -0.000) 1.779 1.136 ( 0.000 2.389 -0.002) 2.389 1.144 ( 0.000 0.197 0.002) 0.197 1.196 ( 0.000 0.432 0.000) 0.432 1.250 ( 0.000 -2.696 0.000) 2.696 1.375 ( 0.000 -6.183 -0.000) 6.183 1.394 ( 0.000 -5.352 0.000) 5.352 1.446 ( 0.000 4.958 0.000) 4.958 1.497 ( 0.000 1.197 0.000) 1.197 1.538 ( 0.000 -0.246 0.000) 0.246 1.630 ( 0.000 3.015 -0.000) 3.015 1.633 ( 0.000 2.912 0.000) 2.912 1.639 ( 0.000 -4.338 0.000) 4.338 1.801 ( 0.000 2.328 0.000) 2.328 1.850 ( 0.000 -2.208 0.000) 2.208 1.859 ( 0.000 -0.694 0.000) 0.694 1.877 ( 0.000 -1.756 0.000) 1.756 1.983 ( 0.000 0.492 0.000) 0.492 2.005 ( 0.000 2.021 -0.000) 2.021 2.008 ( 0.000 4.370 0.000) 4.370 2.008 ( 0.000 -0.496 -0.000) 0.496 2.122 ( 0.000 -1.405 0.000) 1.405 2.201 ( 0.000 -3.505 -0.000) 3.505 2.479 ( 0.000 1.636 -0.000) 1.636 2.513 ( 0.000 -0.087 0.000) 0.087 3.125 ( 0.000 0.835 0.000) 0.835 3.175 ( 0.000 -1.152 -0.000) 1.152 3.545 ( 0.000 0.066 0.000) 0.066 3.548 ( 0.000 -0.065 0.000) 0.065 3.663 ( 0.000 0.184 0.000) 0.184 3.669 ( 0.000 -0.051 0.000) 0.051 5.071 ( 0.000 0.034 0.000) 0.034 5.073 ( 0.000 -0.036 0.000) 0.036 5.321 ( 0.000 0.019 -0.000) 0.019 5.322 ( 0.000 -0.015 0.000) 0.015 5.896 ( 0.000 0.033 0.000) 0.033 5.898 ( 0.000 -0.064 -0.000) 0.064 6.065 ( 0.000 0.036 -0.000) 0.036 6.067 ( 0.000 -0.036 0.000) 0.036 6.077 ( 0.000 0.024 0.000) 0.024 6.078 ( 0.000 -0.006 0.000) 0.006 7.831 ( 0.000 0.181 0.000) 0.181 7.839 ( 0.000 -0.181 0.000) 0.181======================= Grid point 156 (54/60) =======================q-point: ( 0.14 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.485 ( 0.648 5.977 0.000) 6.012 0.590 ( -0.318 1.766 0.000) 1.795 0.860 ( 3.865 1.653 -0.000) 4.204 0.930 ( 3.696 -1.130 0.000) 3.865 0.976 ( 2.141 0.547 0.000) 2.210 0.997 ( 6.094 -0.383 0.000) 6.106 1.117 ( -1.648 2.653 -0.000) 3.123 1.163 ( 1.552 -0.290 0.000) 1.579 1.200 ( 0.287 0.050 0.000) 0.291 1.246 ( -0.420 -2.738 0.000) 2.770 1.375 ( -1.241 -3.785 -0.000) 3.983 1.390 ( 1.265 -6.325 0.000) 6.450 1.434 ( -1.571 2.618 0.000) 3.053 1.477 ( -1.921 0.492 0.000) 1.983 1.535 ( -0.354 -0.425 0.000) 0.553 1.594 ( -2.897 -2.229 0.000) 3.655 1.639 ( 0.671 3.056 -0.000) 3.129 1.645 ( 0.546 2.727 0.000) 2.781 1.762 ( -3.010 2.758 0.000) 4.083 1.822 ( -1.816 0.984 0.000) 2.066 1.875 ( 0.237 -2.187 -0.000) 2.199 1.901 ( 1.568 -1.983 0.000) 2.528 1.939 ( -2.591 0.548 0.000) 2.648 1.959 ( -1.619 -0.112 0.000) 1.623 2.062 ( 3.446 1.092 0.000) 3.615 2.072 ( 3.337 2.308 0.000) 4.057 2.113 ( -0.638 -0.997 0.000) 1.184 2.200 ( -0.103 -3.119 -0.000) 3.121 2.478 ( -0.084 1.528 -0.000) 1.530 2.514 ( 0.004 -0.206 0.000) 0.206 3.136 ( 0.907 0.730 0.000) 1.164 3.178 ( 0.270 -0.980 -0.000) 1.016 3.551 ( 0.570 0.048 0.000) 0.572 3.555 ( 0.581 -0.090 0.000) 0.587 3.662 ( -0.076 0.184 0.000) 0.199 3.668 ( -0.129 -0.031 0.000) 0.133 5.076 ( 0.431 0.029 0.000) 0.432 5.078 ( 0.411 -0.033 0.000) 0.413 5.339 ( 1.640 0.025 -0.000) 1.641 5.340 ( 1.662 -0.021 0.000) 1.662 5.901 ( 0.523 0.030 0.000) 0.524 5.903 ( 0.495 -0.055 -0.000) 0.498 6.068 ( 0.224 0.015 0.000) 0.225 6.069 ( 0.190 -0.053 0.000) 0.197 6.073 ( -0.367 0.040 0.000) 0.370 6.073 ( -0.354 0.014 0.000) 0.355 7.826 ( -0.393 0.162 0.000) 0.425 7.834 ( -0.484 -0.162 0.000) 0.510======================= Grid point 158 (55/60) =======================q-point: ( 0.29 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.503 ( 1.191 5.188 0.000) 5.323 0.579 ( -0.779 2.197 0.000) 2.331 0.952 ( 0.578 0.109 -0.000) 0.588 0.956 ( 5.146 -0.098 0.000) 5.147 1.078 ( -1.974 2.911 -0.000) 3.517 1.107 ( 7.996 0.940 0.000) 8.051 1.146 ( 7.775 -0.600 0.000) 7.798 1.182 ( -0.225 0.267 -0.000) 0.349 1.204 ( 0.158 0.264 0.000) 0.308 1.244 ( 0.814 -4.162 -0.000) 4.241 1.346 ( -2.741 -1.602 -0.000) 3.175 1.392 ( -1.186 0.152 0.000) 1.196 1.411 ( -0.616 -4.524 0.000) 4.566 1.425 ( -1.906 -3.648 0.000) 4.116 1.527 ( -0.312 -1.023 0.000) 1.070 1.538 ( -2.262 -0.059 -0.000) 2.263 1.657 ( 0.970 3.177 -0.000) 3.322 1.661 ( 0.964 3.806 0.000) 3.926 1.706 ( -2.158 3.314 0.000) 3.955 1.791 ( -1.295 1.721 0.000) 2.154 1.827 ( -4.240 0.948 -0.000) 4.345 1.857 ( -3.979 0.756 0.000) 4.050 1.950 ( 1.743 -2.448 -0.000) 3.005 1.968 ( 1.617 -4.356 0.000) 4.646 2.094 ( -0.411 0.059 0.000) 0.415 2.116 ( 1.520 -0.710 0.000) 1.677 2.143 ( 2.909 2.109 0.000) 3.593 2.201 ( 0.381 -1.161 -0.000) 1.222 2.477 ( 0.097 1.095 0.000) 1.100 2.510 ( -0.405 -0.361 0.000) 0.542 3.157 ( 1.064 0.487 0.000) 1.170 3.183 ( 0.191 -0.586 -0.000) 0.616 3.566 ( 0.813 -0.019 0.000) 0.813 3.569 ( 0.767 -0.147 0.000) 0.781 3.661 ( -0.062 0.189 0.000) 0.198 3.664 ( -0.165 0.034 0.000) 0.169 5.087 ( 0.541 0.016 0.000) 0.541 5.088 ( 0.510 -0.026 0.000) 0.511 5.378 ( 1.947 0.028 -0.000) 1.947 5.379 ( 1.935 -0.025 0.000) 1.935 5.915 ( 0.795 0.022 0.000) 0.795 5.916 ( 0.754 -0.034 0.000) 0.755 6.062 ( -0.517 -0.004 0.000) 0.517 6.062 ( -0.532 -0.022 0.000) 0.533 6.075 ( 0.284 0.042 0.000) 0.287 6.076 ( 0.254 -0.007 0.000) 0.254 7.817 ( -0.441 0.110 0.000) 0.455 7.823 ( -0.598 -0.110 0.000) 0.608======================= Grid point 160 (56/60) =======================q-point: ( 0.43 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.531 ( 1.432 4.093 0.000) 4.336 0.558 ( -1.249 3.004 0.000) 3.253 0.975 ( 1.700 1.166 -0.000) 2.062 1.012 ( -1.282 0.649 0.000) 1.437 1.084 ( 4.040 -0.368 0.000) 4.057 1.155 ( -2.136 -1.704 0.000) 2.732 1.209 ( 0.737 1.940 -0.000) 2.075 1.243 ( 0.570 1.556 0.000) 1.657 1.256 ( 1.860 0.326 0.000) 1.888 1.270 ( 3.261 -0.305 -0.000) 3.275 1.296 ( 0.882 -3.338 -0.000) 3.452 1.348 ( -3.335 -3.078 -0.000) 4.538 1.397 ( 0.993 -2.489 0.000) 2.680 1.418 ( -0.808 -5.178 0.000) 5.241 1.514 ( -0.108 0.530 0.000) 0.541 1.521 ( -0.416 -0.689 -0.000) 0.805 1.670 ( 0.190 3.254 -0.000) 3.260 1.673 ( 0.515 2.828 0.000) 2.875 1.692 ( 0.526 2.238 0.000) 2.299 1.731 ( -3.910 0.219 0.000) 3.916 1.778 ( -0.587 3.680 0.000) 3.727 1.789 ( -2.112 2.305 0.000) 3.127 1.978 ( 1.043 -3.179 0.000) 3.346 1.989 ( 0.170 -4.503 0.000) 4.507 2.099 ( 0.939 -0.684 0.000) 1.162 2.120 ( -0.814 -1.953 0.000) 2.116 2.192 ( 1.717 2.094 0.000) 2.708 2.209 ( -0.012 1.261 -0.000) 1.261 2.484 ( 0.550 0.360 0.000) 0.658 2.498 ( -0.750 -0.219 0.000) 0.781 3.175 ( 0.679 0.186 0.000) 0.704 3.183 ( -0.196 -0.169 -0.000) 0.259 3.580 ( 0.437 -0.126 -0.000) 0.455 3.581 ( 0.309 -0.182 0.000) 0.359 3.660 ( 0.026 0.188 0.000) 0.190 3.662 ( -0.108 0.131 0.000) 0.170 5.095 ( 0.251 0.000 -0.000) 0.251 5.095 ( 0.217 -0.014 0.000) 0.217 5.408 ( 0.845 0.013 -0.000) 0.845 5.409 ( 0.790 -0.011 0.000) 0.790 5.929 ( 0.432 0.009 0.000) 0.432 5.929 ( 0.384 -0.010 0.000) 0.384 6.054 ( -0.229 -0.007 0.000) 0.229 6.054 ( -0.245 -0.013 0.000) 0.246 6.079 ( 0.111 0.020 0.000) 0.113 6.079 ( 0.069 0.003 0.000) 0.069 7.811 ( -0.127 0.039 0.000) 0.133 7.813 ( -0.314 -0.039 0.000) 0.317======================= Grid point 168 (57/60) =======================q-point: ( 0.00 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.583 ( 0.000 -3.351 0.000) 3.351 0.583 ( 0.000 3.351 -0.000) 3.351 0.861 ( 0.000 -1.622 0.000) 1.622 0.861 ( 0.000 1.622 0.000) 1.622 0.937 ( 0.000 -1.131 -0.000) 1.131 0.937 ( 0.000 1.131 0.000) 1.131 1.165 ( 0.000 -0.836 -0.000) 0.836 1.165 ( 0.000 0.837 0.000) 0.837 1.211 ( 0.000 -1.292 0.000) 1.292 1.211 ( 0.000 1.292 0.000) 1.292 1.309 ( 0.000 -1.484 0.000) 1.484 1.309 ( 0.000 1.484 -0.000) 1.484 1.525 ( 0.000 -1.267 0.000) 1.267 1.525 ( 0.000 1.267 0.000) 1.267 1.546 ( 0.000 -5.120 0.000) 5.120 1.546 ( 0.000 5.120 0.000) 5.120 1.661 ( 0.000 -0.122 0.000) 0.122 1.661 ( 0.000 0.122 -0.000) 0.122 1.838 ( 0.000 -1.515 0.000) 1.515 1.838 ( 0.000 1.516 0.000) 1.516 1.843 ( 0.000 -1.236 0.000) 1.236 1.843 ( 0.000 1.236 0.000) 1.236 1.996 ( 0.000 -0.704 0.000) 0.704 1.996 ( 0.000 0.704 0.000) 0.704 2.047 ( 0.000 -1.421 0.000) 1.421 2.047 ( 0.000 1.421 0.000) 1.421 2.128 ( 0.000 -3.261 0.000) 3.261 2.128 ( 0.000 3.261 -0.000) 3.261 2.505 ( 0.000 -0.870 0.000) 0.870 2.505 ( 0.000 0.870 0.000) 0.870 3.148 ( 0.000 -1.420 -0.000) 1.420 3.148 ( 0.000 1.420 0.000) 1.420 3.547 ( 0.000 -0.093 0.000) 0.093 3.547 ( 0.000 0.093 0.000) 0.093 3.667 ( 0.000 -0.173 0.000) 0.173 3.667 ( 0.000 0.173 0.000) 0.173 5.072 ( 0.000 -0.050 0.000) 0.050 5.072 ( 0.000 0.050 0.000) 0.050 5.322 ( 0.000 -0.024 0.000) 0.024 5.322 ( 0.000 0.024 0.000) 0.024 5.897 ( 0.000 -0.068 0.000) 0.068 5.897 ( 0.000 0.068 0.000) 0.068 6.066 ( 0.000 -0.051 0.000) 0.051 6.066 ( 0.000 0.051 0.000) 0.051 6.077 ( 0.000 -0.022 0.000) 0.022 6.077 ( 0.000 0.022 0.000) 0.022 7.835 ( 0.000 -0.256 0.000) 0.256 7.835 ( 0.000 0.256 0.000) 0.256======================= Grid point 172 (58/60) =======================q-point: ( 0.14 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.584 ( 0.092 -3.075 0.000) 3.077 0.584 ( 0.092 3.075 -0.000) 3.077 0.899 ( 2.839 -2.006 0.000) 3.476 0.899 ( 2.838 2.006 0.000) 3.476 0.987 ( 5.216 -0.559 0.000) 5.246 0.987 ( 5.216 0.559 -0.000) 5.245 1.171 ( 0.358 -1.023 0.000) 1.084 1.171 ( 0.358 1.023 -0.000) 1.084 1.198 ( -0.975 -0.739 0.000) 1.223 1.198 ( -0.975 0.740 0.000) 1.224 1.314 ( 0.506 -0.333 0.000) 0.606 1.314 ( 0.506 0.333 -0.000) 0.606 1.481 ( -3.433 -1.046 0.000) 3.588 1.481 ( -3.433 1.046 0.000) 3.588 1.545 ( -0.646 -1.828 -0.000) 1.939 1.545 ( -0.646 1.828 0.000) 1.939 1.674 ( 1.085 -0.195 -0.000) 1.102 1.674 ( 1.085 0.195 0.000) 1.102 1.815 ( -1.846 -2.397 0.000) 3.025 1.815 ( -1.846 2.397 0.000) 3.025 1.862 ( 1.581 -1.632 0.000) 2.273 1.862 ( 1.581 1.633 0.000) 2.273 1.951 ( -3.253 -0.635 0.000) 3.314 1.951 ( -3.253 0.635 0.000) 3.314 2.087 ( 2.090 -1.350 -0.000) 2.488 2.087 ( 2.090 1.350 0.000) 2.488 2.133 ( 0.964 -3.431 0.000) 3.564 2.133 ( 0.964 3.431 -0.000) 3.564 2.503 ( -0.161 -0.939 0.000) 0.953 2.503 ( -0.161 0.939 0.000) 0.953 3.155 ( 0.627 -1.220 -0.000) 1.372 3.155 ( 0.627 1.220 0.000) 1.372 3.553 ( 0.550 -0.098 0.000) 0.558 3.553 ( 0.550 0.098 0.000) 0.558 3.666 ( -0.090 -0.157 0.000) 0.181 3.666 ( -0.090 0.157 0.000) 0.181 5.077 ( 0.420 -0.044 0.000) 0.422 5.077 ( 0.420 0.044 0.000) 0.422 5.340 ( 1.651 -0.033 0.000) 1.651 5.340 ( 1.651 0.033 0.000) 1.651 5.902 ( 0.512 -0.060 0.000) 0.516 5.902 ( 0.512 0.060 0.000) 0.516 6.068 ( 0.165 -0.045 0.000) 0.171 6.068 ( 0.165 0.045 0.000) 0.171 6.073 ( -0.321 -0.022 0.000) 0.321 6.073 ( -0.321 0.022 0.000) 0.321 7.830 ( -0.438 -0.229 0.000) 0.495 7.830 ( -0.438 0.229 0.000) 0.495======================= Grid point 176 (59/60) =======================q-point: ( 0.29 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.586 ( 0.120 -2.216 0.000) 2.219 0.586 ( 0.120 2.216 0.000) 2.219 0.954 ( 2.681 -0.116 0.000) 2.683 0.954 ( 2.681 0.116 0.000) 2.683 1.129 ( 7.718 -1.162 -0.000) 7.805 1.129 ( 7.718 1.162 0.000) 7.805 1.150 ( -2.027 -4.167 0.000) 4.634 1.150 ( -2.027 4.167 0.000) 4.634 1.206 ( 1.550 -0.467 -0.000) 1.619 1.206 ( 1.550 0.468 0.000) 1.619 1.324 ( 0.342 -1.292 0.000) 1.337 1.324 ( 0.342 1.292 0.000) 1.337 1.401 ( -4.193 -0.718 0.000) 4.254 1.401 ( -4.193 0.718 -0.000) 4.254 1.528 ( -0.745 -0.676 -0.000) 1.006 1.528 ( -0.745 0.676 0.000) 1.006 1.696 ( 0.923 -0.301 -0.000) 0.971 1.696 ( 0.923 0.301 0.000) 0.971 1.774 ( -2.282 -2.850 0.000) 3.651 1.774 ( -2.282 2.850 0.000) 3.651 1.879 ( -2.814 -1.302 -0.000) 3.101 1.879 ( -2.814 1.302 0.000) 3.101 1.897 ( 1.081 -0.472 0.000) 1.180 1.897 ( 1.081 0.472 0.000) 1.180 2.101 ( -0.106 -0.693 0.000) 0.701 2.101 ( -0.106 0.693 0.000) 0.701 2.177 ( 2.621 -1.389 0.000) 2.967 2.177 ( 2.621 1.389 0.000) 2.967 2.498 ( -0.347 -0.897 -0.000) 0.962 2.498 ( -0.347 0.897 0.000) 0.962 3.169 ( 0.674 -0.763 -0.000) 1.018 3.169 ( 0.674 0.763 0.000) 1.018 3.567 ( 0.744 -0.092 0.000) 0.749 3.567 ( 0.744 0.092 0.000) 0.749 3.664 ( -0.085 -0.110 0.000) 0.139 3.664 ( -0.085 0.110 0.000) 0.139 5.087 ( 0.524 -0.029 0.000) 0.525 5.087 ( 0.524 0.029 0.000) 0.525 5.379 ( 1.940 -0.038 0.000) 1.941 5.379 ( 1.940 0.038 0.000) 1.941 5.916 ( 0.779 -0.039 0.000) 0.780 5.916 ( 0.779 0.039 0.000) 0.780 6.062 ( -0.519 -0.014 0.000) 0.519 6.062 ( -0.519 0.014 0.000) 0.519 6.075 ( 0.261 -0.034 0.000) 0.264 6.075 ( 0.261 0.034 0.000) 0.264 7.820 ( -0.520 -0.156 0.000) 0.543 7.820 ( -0.520 0.156 0.000) 0.543======================= Grid point 180 (60/60) =======================q-point: ( 0.43 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.588 ( 0.052 -0.816 0.000) 0.818 0.588 ( 0.052 0.816 0.000) 0.818 1.003 ( 1.818 -1.431 -0.000) 2.313 1.003 ( 1.818 1.431 0.000) 2.314 1.108 ( -1.648 -2.596 0.000) 3.075 1.108 ( -1.648 2.596 0.000) 3.075 1.243 ( 2.575 -1.307 -0.000) 2.887 1.243 ( 2.575 1.307 0.000) 2.888 1.262 ( 3.852 -0.542 0.000) 3.890 1.262 ( 3.852 0.542 -0.001) 3.890 1.307 ( -2.846 -3.157 0.000) 4.251 1.307 ( -2.846 3.157 0.000) 4.251 1.342 ( -0.593 -0.892 0.000) 1.071 1.342 ( -0.593 0.892 0.000) 1.071 1.520 ( -0.102 -0.074 -0.000) 0.126 1.520 ( -0.102 0.074 0.000) 0.126 1.707 ( 0.137 -0.200 -0.000) 0.242 1.707 ( 0.137 0.200 0.000) 0.242 1.723 ( -2.055 -1.167 0.000) 2.363 1.723 ( -2.055 1.167 0.000) 2.363 1.840 ( -0.808 -0.253 0.000) 0.846 1.840 ( -0.808 0.252 0.000) 0.846 1.917 ( 0.600 -0.230 0.000) 0.643 1.917 ( 0.600 0.230 0.000) 0.643 2.097 ( -0.148 -0.495 0.000) 0.517 2.097 ( -0.148 0.495 0.000) 0.517 2.217 ( 1.112 -0.458 0.000) 1.203 2.217 ( 1.112 0.458 0.000) 1.203 2.492 ( -0.216 -0.399 -0.000) 0.454 2.492 ( -0.216 0.399 0.000) 0.454 3.179 ( 0.261 -0.253 -0.000) 0.363 3.179 ( 0.261 0.253 0.000) 0.363 3.578 ( 0.344 -0.039 0.000) 0.347 3.578 ( 0.344 0.039 0.000) 0.347 3.663 ( -0.021 -0.039 0.000) 0.044 3.663 ( -0.021 0.039 0.000) 0.044 5.095 ( 0.233 -0.010 0.000) 0.234 5.095 ( 0.233 0.010 0.000) 0.234 5.408 ( 0.817 -0.017 0.000) 0.818 5.408 ( 0.817 0.017 0.000) 0.818 5.929 ( 0.410 -0.014 0.000) 0.410 5.929 ( 0.410 0.014 0.000) 0.410 6.054 ( -0.237 -0.005 0.000) 0.237 6.054 ( -0.237 0.005 0.000) 0.237 6.079 ( 0.088 -0.012 0.000) 0.089 6.079 ( 0.088 0.012 0.000) 0.089 7.812 ( -0.221 -0.055 0.000) 0.228 7.812 ( -0.221 0.055 0.000) 0.228=================== 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 3/10752 10.0 14.969 12.498 10.189 0.000 0.000 0.000 3/10752 20.0 4.743 3.286 4.621 0.000 0.000 0.000 3/10752 30.0 2.775 1.841 3.030 0.000 0.000 0.000 3/10752 40.0 1.980 1.298 2.294 0.000 0.000 0.000 3/10752 50.0 1.548 1.009 1.862 0.000 0.000 0.000 3/10752 60.0 1.274 0.828 1.572 0.000 0.000 0.000 3/10752 70.0 1.083 0.703 1.363 0.000 0.000 0.000 3/10752 80.0 0.943 0.611 1.204 0.000 0.000 0.000 3/10752 90.0 0.836 0.541 1.079 0.000 0.000 0.000 3/10752 100.0 0.750 0.485 0.978 0.000 0.000 0.000 3/10752 110.0 0.681 0.440 0.894 0.000 0.000 0.000 3/10752 120.0 0.623 0.403 0.823 0.000 0.000 0.000 3/10752 130.0 0.575 0.371 0.763 0.000 0.000 0.000 3/10752 140.0 0.533 0.344 0.711 0.000 0.000 0.000 3/10752 150.0 0.498 0.321 0.666 0.000 0.000 0.000 3/10752 160.0 0.466 0.301 0.626 0.000 0.000 0.000 3/10752 170.0 0.439 0.283 0.590 0.000 0.000 0.000 3/10752 180.0 0.414 0.267 0.559 0.000 0.000 0.000 3/10752 190.0 0.392 0.253 0.530 0.000 0.000 0.000 3/10752 200.0 0.373 0.240 0.505 0.000 0.000 0.000 3/10752 210.0 0.355 0.229 0.481 0.000 0.000 0.000 3/10752 220.0 0.339 0.218 0.460 0.000 0.000 0.000 3/10752 230.0 0.324 0.209 0.441 0.000 0.000 0.000 3/10752 240.0 0.310 0.200 0.423 0.000 0.000 0.000 3/10752 250.0 0.298 0.192 0.406 0.000 0.000 0.000 3/10752 260.0 0.287 0.185 0.391 0.000 0.000 0.000 3/10752 270.0 0.276 0.178 0.377 0.000 0.000 0.000 3/10752 280.0 0.266 0.171 0.364 0.000 0.000 0.000 3/10752 290.0 0.257 0.165 0.351 0.000 0.000 0.000 3/10752 300.0 0.248 0.160 0.340 0.000 0.000 0.000 3/10752 310.0 0.240 0.155 0.329 0.000 0.000 0.000 3/10752 320.0 0.233 0.150 0.319 0.000 0.000 0.000 3/10752 330.0 0.226 0.145 0.310 0.000 0.000 0.000 3/10752 340.0 0.219 0.141 0.301 0.000 0.000 0.000 3/10752 350.0 0.213 0.137 0.292 0.000 0.000 0.000 3/10752 360.0 0.207 0.133 0.284 0.000 0.000 0.000 3/10752 370.0 0.201 0.130 0.277 0.000 0.000 0.000 3/10752 380.0 0.196 0.126 0.270 0.000 0.000 0.000 3/10752 390.0 0.191 0.123 0.263 0.000 0.000 0.000 3/10752 400.0 0.186 0.120 0.256 0.000 0.000 0.000 3/10752 410.0 0.182 0.117 0.250 0.000 0.000 0.000 3/10752 420.0 0.177 0.114 0.244 0.000 0.000 0.000 3/10752 430.0 0.173 0.112 0.239 0.000 0.000 0.000 3/10752 440.0 0.169 0.109 0.233 0.000 0.000 0.000 3/10752 450.0 0.166 0.107 0.228 0.000 0.000 0.000 3/10752 460.0 0.162 0.104 0.223 0.000 0.000 0.000 3/10752 470.0 0.159 0.102 0.219 0.000 0.000 0.000 3/10752 480.0 0.155 0.100 0.214 0.000 0.000 0.000 3/10752 490.0 0.152 0.098 0.210 0.000 0.000 0.000 3/10752 500.0 0.149 0.096 0.206 0.000 0.000 0.000 3/10752 510.0 0.146 0.094 0.202 0.000 0.000 0.000 3/10752 520.0 0.143 0.092 0.198 0.000 0.000 0.000 3/10752 530.0 0.141 0.090 0.194 0.000 0.000 0.000 3/10752 540.0 0.138 0.089 0.191 0.000 0.000 0.000 3/10752 550.0 0.135 0.087 0.187 0.000 0.000 0.000 3/10752 560.0 0.133 0.086 0.184 0.000 0.000 0.000 3/10752 570.0 0.131 0.084 0.181 0.000 0.000 0.000 3/10752 580.0 0.128 0.083 0.178 0.000 0.000 0.000 3/10752 590.0 0.126 0.081 0.175 0.000 0.000 0.000 3/10752 600.0 0.124 0.080 0.172 0.000 0.000 0.000 3/10752 610.0 0.122 0.079 0.169 0.000 0.000 0.000 3/10752 620.0 0.120 0.077 0.166 0.000 0.000 0.000 3/10752 630.0 0.118 0.076 0.164 0.000 0.000 0.000 3/10752 640.0 0.116 0.075 0.161 0.000 0.000 0.000 3/10752 650.0 0.115 0.074 0.159 0.000 0.000 0.000 3/10752 660.0 0.113 0.073 0.156 0.000 0.000 0.000 3/10752 670.0 0.111 0.072 0.154 0.000 0.000 0.000 3/10752 680.0 0.110 0.071 0.152 0.000 0.000 0.000 3/10752 690.0 0.108 0.069 0.150 0.000 0.000 0.000 3/10752 700.0 0.106 0.068 0.147 0.000 0.000 0.000 3/10752 710.0 0.105 0.068 0.145 0.000 0.000 0.000 3/10752 720.0 0.104 0.067 0.143 0.000 0.000 0.000 3/10752 730.0 0.102 0.066 0.141 0.000 0.000 0.000 3/10752 740.0 0.101 0.065 0.140 0.000 0.000 0.000 3/10752 750.0 0.099 0.064 0.138 0.000 0.000 0.000 3/10752 760.0 0.098 0.063 0.136 0.000 0.000 0.000 3/10752 770.0 0.097 0.062 0.134 0.000 0.000 0.000 3/10752 780.0 0.096 0.061 0.132 0.000 0.000 0.000 3/10752 790.0 0.094 0.061 0.131 0.000 0.000 0.000 3/10752 800.0 0.093 0.060 0.129 0.000 0.000 0.000 3/10752 810.0 0.092 0.059 0.128 0.000 0.000 0.000 3/10752 820.0 0.091 0.058 0.126 0.000 0.000 0.000 3/10752 830.0 0.090 0.058 0.125 0.000 0.000 0.000 3/10752 840.0 0.089 0.057 0.123 0.000 0.000 0.000 3/10752 850.0 0.088 0.056 0.122 0.000 0.000 0.000 3/10752 860.0 0.087 0.056 0.120 0.000 0.000 0.000 3/10752 870.0 0.086 0.055 0.119 0.000 0.000 0.000 3/10752 880.0 0.085 0.054 0.118 0.000 0.000 0.000 3/10752 890.0 0.084 0.054 0.116 0.000 0.000 0.000 3/10752 900.0 0.083 0.053 0.115 0.000 0.000 0.000 3/10752 910.0 0.082 0.053 0.114 0.000 0.000 0.000 3/10752 920.0 0.081 0.052 0.112 0.000 0.000 0.000 3/10752 930.0 0.080 0.052 0.111 0.000 0.000 0.000 3/10752 940.0 0.079 0.051 0.110 0.000 0.000 0.000 3/10752 950.0 0.079 0.050 0.109 0.000 0.000 0.000 3/10752 960.0 0.078 0.050 0.108 0.000 0.000 0.000 3/10752 970.0 0.077 0.049 0.107 0.000 0.000 0.000 3/10752 980.0 0.076 0.049 0.106 0.000 0.000 0.000 3/10752 990.0 0.075 0.048 0.105 0.000 0.000 0.000 3/10752 1000.0 0.075 0.048 0.104 0.000 0.000 0.000 3/10752Thermal conductivity related properties were written into "kappa-m748.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:51:01]------------------------- 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