# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/ae46e97d-f0df-4682-94b7-235fc1b6595d/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 CaLaI5 / Cmcm (63) / materials id 772082](https://mdr.nims.go.jp/datasets/1074453f-bdd0-4e73-b592-2ddbff1602c4) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-09 02:39:19]-------------------------Compiled with OpenMP support (max 128 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: [4 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: Cmcm (63)Number of symmetry operations in supercell: 64------------------------------ primitive cell ------------------------------Lattice vectors: a 2.202552125000000 -7.209299349999999 0.000000000000000 b 2.202552125000000 7.209299349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.991467650000001Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 *3 La 0.51221912744838 0.48778087255162 0.25000000000000 138.905 4 La 0.48778087255162 0.51221912744838 0.75000000000000 138.905 *5 I 0.89487644638562 0.10512355361438 0.14952274016897 126.904 6 I 0.89487644638562 0.10512355361438 0.35047725983103 126.904 *7 I 0.61461165784638 0.38538834215362 0.07647176256325 126.904 *8 I 0.83284357015587 0.16715642984413 0.75000000000000 126.904 9 I 0.61461165784638 0.38538834215362 0.42352823743675 126.904 10 I 0.38538834215362 0.61461165784638 0.57647176256325 126.904 11 I 0.38538834215362 0.61461165784638 0.92352823743675 126.904 12 I 0.16715642984413 0.83284357015587 0.25000000000000 126.904 13 I 0.10512355361438 0.89487644638562 0.64952274016897 126.904 14 I 0.10512355361438 0.89487644638562 0.85047725983103 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.405104250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.418598699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.991467650000001Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 2 3 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 2 *5 La 0.00000000000000 0.48778087255162 0.25000000000000 138.905 > 3 6 La 0.50000000000000 0.01221912744838 0.75000000000000 138.905 > 4 7 La 0.50000000000000 0.98778087255162 0.25000000000000 138.905 > 3 8 La 0.00000000000000 0.51221912744838 0.75000000000000 138.905 > 4 *9 I 0.00000000000000 0.10512355361438 0.14952274016897 126.904 > 5 10 I 0.00000000000000 0.10512355361438 0.35047725983103 126.904 > 6 *11 I 0.00000000000000 0.38538834215362 0.07647176256325 126.904 > 7 *12 I 0.00000000000000 0.16715642984413 0.75000000000000 126.904 > 8 13 I 0.00000000000000 0.38538834215362 0.42352823743675 126.904 > 9 14 I 0.50000000000000 0.11461165784638 0.57647176256325 126.904 > 10 15 I 0.50000000000000 0.11461165784638 0.92352823743675 126.904 > 11 16 I 0.50000000000000 0.33284357015587 0.25000000000000 126.904 > 12 17 I 0.50000000000000 0.39487644638562 0.64952274016897 126.904 > 13 18 I 0.50000000000000 0.39487644638562 0.85047725983103 126.904 > 14 19 I 0.50000000000000 0.60512355361438 0.14952274016897 126.904 > 5 20 I 0.50000000000000 0.60512355361438 0.35047725983103 126.904 > 6 21 I 0.50000000000000 0.88538834215362 0.07647176256325 126.904 > 7 22 I 0.50000000000000 0.66715642984413 0.75000000000000 126.904 > 8 23 I 0.50000000000000 0.88538834215362 0.42352823743675 126.904 > 9 24 I 0.00000000000000 0.61461165784638 0.57647176256325 126.904 > 10 25 I 0.00000000000000 0.61461165784638 0.92352823743675 126.904 > 11 26 I 0.00000000000000 0.83284357015587 0.25000000000000 126.904 > 12 27 I 0.00000000000000 0.89487644638562 0.64952274016897 126.904 > 13 28 I 0.00000000000000 0.89487644638562 0.85047725983103 126.904 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 17.620417000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.418598699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.991467650000001Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 4 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 2 6 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 2 7 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 2 8 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 2 9 Ca 0.12500000000000 0.50000000000000 0.00000000000000 40.078 > 1 10 Ca 0.37500000000000 0.50000000000000 0.00000000000000 40.078 > 1 11 Ca 0.62500000000000 0.50000000000000 0.00000000000000 40.078 > 1 12 Ca 0.87500000000000 0.50000000000000 0.00000000000000 40.078 > 1 13 Ca 0.12500000000000 0.50000000000000 0.50000000000000 40.078 > 2 14 Ca 0.37500000000000 0.50000000000000 0.50000000000000 40.078 > 2 15 Ca 0.62500000000000 0.50000000000000 0.50000000000000 40.078 > 2 16 Ca 0.87500000000000 0.50000000000000 0.50000000000000 40.078 > 2 *17 La 0.00000000000000 0.48778087255162 0.25000000000000 138.905 > 3 18 La 0.25000000000000 0.48778087255162 0.25000000000000 138.905 > 3 19 La 0.50000000000000 0.48778087255162 0.25000000000000 138.905 > 3 20 La 0.75000000000000 0.48778087255162 0.25000000000000 138.905 > 3 21 La 0.12500000000000 0.01221912744838 0.75000000000000 138.905 > 4 22 La 0.37500000000000 0.01221912744838 0.75000000000000 138.905 > 4 23 La 0.62500000000000 0.01221912744838 0.75000000000000 138.905 > 4 24 La 0.87500000000000 0.01221912744838 0.75000000000000 138.905 > 4 25 La 0.12500000000000 0.98778087255162 0.25000000000000 138.905 > 3 26 La 0.37500000000000 0.98778087255162 0.25000000000000 138.905 > 3 27 La 0.62500000000000 0.98778087255162 0.25000000000000 138.905 > 3 28 La 0.87500000000000 0.98778087255162 0.25000000000000 138.905 > 3 29 La 0.00000000000000 0.51221912744838 0.75000000000000 138.905 > 4 30 La 0.25000000000000 0.51221912744838 0.75000000000000 138.905 > 4 31 La 0.50000000000000 0.51221912744838 0.75000000000000 138.905 > 4 32 La 0.75000000000000 0.51221912744838 0.75000000000000 138.905 > 4 *33 I 0.00000000000000 0.10512355361438 0.14952274016897 126.904 > 5 34 I 0.25000000000000 0.10512355361438 0.14952274016897 126.904 > 5 35 I 0.50000000000000 0.10512355361438 0.14952274016897 126.904 > 5 36 I 0.75000000000000 0.10512355361438 0.14952274016897 126.904 > 5 37 I 0.00000000000000 0.10512355361438 0.35047725983103 126.904 > 6 38 I 0.25000000000000 0.10512355361438 0.35047725983103 126.904 > 6 39 I 0.50000000000000 0.10512355361438 0.35047725983103 126.904 > 6 40 I 0.75000000000000 0.10512355361438 0.35047725983103 126.904 > 6 *41 I 0.00000000000000 0.38538834215362 0.07647176256325 126.904 > 7 42 I 0.25000000000000 0.38538834215362 0.07647176256325 126.904 > 7 43 I 0.50000000000000 0.38538834215362 0.07647176256325 126.904 > 7 44 I 0.75000000000000 0.38538834215362 0.07647176256325 126.904 > 7 *45 I 0.00000000000000 0.16715642984413 0.75000000000000 126.904 > 8 46 I 0.25000000000000 0.16715642984413 0.75000000000000 126.904 > 8 47 I 0.50000000000000 0.16715642984413 0.75000000000000 126.904 > 8 48 I 0.75000000000000 0.16715642984413 0.75000000000000 126.904 > 8 49 I 0.00000000000000 0.38538834215362 0.42352823743675 126.904 > 9 50 I 0.25000000000000 0.38538834215362 0.42352823743675 126.904 > 9 51 I 0.50000000000000 0.38538834215362 0.42352823743675 126.904 > 9 52 I 0.75000000000000 0.38538834215362 0.42352823743675 126.904 > 9 53 I 0.12500000000000 0.11461165784638 0.57647176256325 126.904 > 10 54 I 0.37500000000000 0.11461165784638 0.57647176256325 126.904 > 10 55 I 0.62500000000000 0.11461165784638 0.57647176256325 126.904 > 10 56 I 0.87500000000000 0.11461165784638 0.57647176256325 126.904 > 10 57 I 0.12500000000000 0.11461165784638 0.92352823743675 126.904 > 11 58 I 0.37500000000000 0.11461165784638 0.92352823743675 126.904 > 11 59 I 0.62500000000000 0.11461165784638 0.92352823743675 126.904 > 11 60 I 0.87500000000000 0.11461165784638 0.92352823743675 126.904 > 11 61 I 0.12500000000000 0.33284357015587 0.25000000000000 126.904 > 12 62 I 0.37500000000000 0.33284357015587 0.25000000000000 126.904 > 12 63 I 0.62500000000000 0.33284357015587 0.25000000000000 126.904 > 12 64 I 0.87500000000000 0.33284357015587 0.25000000000000 126.904 > 12 65 I 0.12500000000000 0.39487644638562 0.64952274016897 126.904 > 13 66 I 0.37500000000000 0.39487644638562 0.64952274016897 126.904 > 13 67 I 0.62500000000000 0.39487644638562 0.64952274016897 126.904 > 13 68 I 0.87500000000000 0.39487644638562 0.64952274016897 126.904 > 13 69 I 0.12500000000000 0.39487644638562 0.85047725983103 126.904 > 14 70 I 0.37500000000000 0.39487644638562 0.85047725983103 126.904 > 14 71 I 0.62500000000000 0.39487644638562 0.85047725983103 126.904 > 14 72 I 0.87500000000000 0.39487644638562 0.85047725983103 126.904 > 14 73 I 0.12500000000000 0.60512355361438 0.14952274016897 126.904 > 5 74 I 0.37500000000000 0.60512355361438 0.14952274016897 126.904 > 5 75 I 0.62500000000000 0.60512355361438 0.14952274016897 126.904 > 5 76 I 0.87500000000000 0.60512355361438 0.14952274016897 126.904 > 5 77 I 0.12500000000000 0.60512355361438 0.35047725983103 126.904 > 6 78 I 0.37500000000000 0.60512355361438 0.35047725983103 126.904 > 6 79 I 0.62500000000000 0.60512355361438 0.35047725983103 126.904 > 6 80 I 0.87500000000000 0.60512355361438 0.35047725983103 126.904 > 6 81 I 0.12500000000000 0.88538834215362 0.07647176256325 126.904 > 7 82 I 0.37500000000000 0.88538834215362 0.07647176256325 126.904 > 7 83 I 0.62500000000000 0.88538834215362 0.07647176256325 126.904 > 7 84 I 0.87500000000000 0.88538834215362 0.07647176256325 126.904 > 7 85 I 0.12500000000000 0.66715642984413 0.75000000000000 126.904 > 8 86 I 0.37500000000000 0.66715642984413 0.75000000000000 126.904 > 8 87 I 0.62500000000000 0.66715642984413 0.75000000000000 126.904 > 8 88 I 0.87500000000000 0.66715642984413 0.75000000000000 126.904 > 8 89 I 0.12500000000000 0.88538834215362 0.42352823743675 126.904 > 9 90 I 0.37500000000000 0.88538834215362 0.42352823743675 126.904 > 9 91 I 0.62500000000000 0.88538834215362 0.42352823743675 126.904 > 9 92 I 0.87500000000000 0.88538834215362 0.42352823743675 126.904 > 9 93 I 0.00000000000000 0.61461165784638 0.57647176256325 126.904 > 10 94 I 0.25000000000000 0.61461165784638 0.57647176256325 126.904 > 10 95 I 0.50000000000000 0.61461165784638 0.57647176256325 126.904 > 10 96 I 0.75000000000000 0.61461165784638 0.57647176256325 126.904 > 10 97 I 0.00000000000000 0.61461165784638 0.92352823743675 126.904 > 11 98 I 0.25000000000000 0.61461165784638 0.92352823743675 126.904 > 11 99 I 0.50000000000000 0.61461165784638 0.92352823743675 126.904 > 11 100 I 0.75000000000000 0.61461165784638 0.92352823743675 126.904 > 11 101 I 0.00000000000000 0.83284357015587 0.25000000000000 126.904 > 12 102 I 0.25000000000000 0.83284357015587 0.25000000000000 126.904 > 12 103 I 0.50000000000000 0.83284357015587 0.25000000000000 126.904 > 12 104 I 0.75000000000000 0.83284357015587 0.25000000000000 126.904 > 12 105 I 0.00000000000000 0.89487644638562 0.64952274016897 126.904 > 13 106 I 0.25000000000000 0.89487644638562 0.64952274016897 126.904 > 13 107 I 0.50000000000000 0.89487644638562 0.64952274016897 126.904 > 13 108 I 0.75000000000000 0.89487644638562 0.64952274016897 126.904 > 13 109 I 0.00000000000000 0.89487644638562 0.85047725983103 126.904 > 14 110 I 0.25000000000000 0.89487644638562 0.85047725983103 126.904 > 14 111 I 0.50000000000000 0.89487644638562 0.85047725983103 126.904 > 14 112 I 0.75000000000000 0.89487644638562 0.85047725983103 126.904 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.8661376 0.0000000 0.0000000 0.0000000 3.8872967 0.0000000 0.0000000 0.0000000 4.7572601-------------------------- Born effective charges -------------------------- 1 Ca 2.4569259 0.0000000 0.0000000 0.0000000 1.1533944 -0.0696086 0.0000000 -0.2560634 3.1183859 2 Ca 2.4569259 0.0000000 0.0000000 0.0000000 1.1533944 0.0696086 0.0000000 0.2560634 3.1183859 3 La 4.8450741 0.0000000 0.0000000 0.0000000 2.4839227 0.0000000 0.0000000 0.0000000 3.3174274 4 La 4.8450741 0.0000000 0.0000000 0.0000000 2.4839227 0.0000000 0.0000000 0.0000000 3.3174274 5 I -1.3968124 0.0000000 0.0000000 0.0000000 -0.6198812 0.1949046 0.0000000 0.1173433 -1.4290619 6 I -1.3968124 0.0000000 0.0000000 0.0000000 -0.6198812 -0.1949046 0.0000000 -0.1173433 -1.4290619 7 I -1.2555983 0.0000000 0.0000000 0.0000000 -0.6420119 -0.0169509 0.0000000 0.0543155 -1.6016794 8 I -1.9971786 0.0000000 0.0000000 0.0000000 -1.1135309 0.0000000 0.0000000 0.0000000 -0.3743308 9 I -1.2555983 0.0000000 0.0000000 0.0000000 -0.6420119 0.0169509 0.0000000 -0.0543155 -1.6016794 10 I -1.2555983 0.0000000 0.0000000 0.0000000 -0.6420119 0.0169509 0.0000000 -0.0543155 -1.6016794 11 I -1.2555983 0.0000000 0.0000000 0.0000000 -0.6420119 -0.0169509 0.0000000 0.0543155 -1.6016794 12 I -1.9971786 0.0000000 0.0000000 0.0000000 -1.1135309 0.0000000 0.0000000 0.0000000 -0.3743308 13 I -1.3968124 0.0000000 0.0000000 0.0000000 -0.6198812 -0.1949046 0.0000000 -0.1173433 -1.4290619 14 I -1.3968124 0.0000000 0.0000000 0.0000000 -0.6198812 0.1949046 0.0000000 0.1173433 -1.4290619----------------------------------------------------------------------------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: 336/336Permutation basis: 9168/9168Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1028Number of blocks in projector: 1028Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 170Use 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: 156Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 132Use standard eigh solver.Tree of FC basis block matrices:- (1028, 1007), data: False|-- (132, 132), data: True|-- (156, 156), data: True|-- (170, 165), data: True|-- (170, 165), data: True|-- (170, 165), data: True|-- (230, 224), data: True-----Solver_atoms: 1 -- 112 / 112Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 240 - Time: 1.070Solver_block: 200 / 240 - Time: 1.096Solver_block: 240 / 240 - Time: 0.509Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.703--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336Permutation basis: 9168/9168Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1028Number of blocks in projector: 1028Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 230Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 170Use 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: 156Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 132Use standard eigh solver.Tree of FC basis block matrices:- (1028, 1007), data: False|-- (132, 132), data: True|-- (156, 156), data: True|-- (170, 165), data: True|-- (170, 165), data: True|-- (170, 165), data: True|-- (230, 224), 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 2026-01-09 02:39:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 02:39:33]-------------------------Compiled with OpenMP support (max 128 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): [4 1 1]Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: Cmcm (63)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.202552125000000 -7.209299349999999 0.000000000000000 b 2.202552125000000 7.209299349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.991467650000001Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 3 La 0.51221912744838 0.48778087255162 0.25000000000000 138.905 4 La 0.48778087255162 0.51221912744838 0.75000000000000 138.905 5 I 0.89487644638562 0.10512355361438 0.14952274016897 126.904 6 I 0.89487644638562 0.10512355361438 0.35047725983103 126.904 7 I 0.61461165784638 0.38538834215362 0.07647176256325 126.904 8 I 0.83284357015587 0.16715642984413 0.75000000000000 126.904 9 I 0.61461165784638 0.38538834215362 0.42352823743675 126.904 10 I 0.38538834215362 0.61461165784638 0.57647176256325 126.904 11 I 0.38538834215362 0.61461165784638 0.92352823743675 126.904 12 I 0.16715642984413 0.83284357015587 0.25000000000000 126.904 13 I 0.10512355361438 0.89487644638562 0.64952274016897 126.904 14 I 0.10512355361438 0.89487644638562 0.85047725983103 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 17.620417000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.418598699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.991467650000001Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 4 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 5 6 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 5 7 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 5 8 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 5 9 Ca 0.12500000000000 0.50000000000000 0.00000000000000 40.078 > 1 10 Ca 0.37500000000000 0.50000000000000 0.00000000000000 40.078 > 1 11 Ca 0.62500000000000 0.50000000000000 0.00000000000000 40.078 > 1 12 Ca 0.87500000000000 0.50000000000000 0.00000000000000 40.078 > 1 13 Ca 0.12500000000000 0.50000000000000 0.50000000000000 40.078 > 5 14 Ca 0.37500000000000 0.50000000000000 0.50000000000000 40.078 > 5 15 Ca 0.62500000000000 0.50000000000000 0.50000000000000 40.078 > 5 16 Ca 0.87500000000000 0.50000000000000 0.50000000000000 40.078 > 5 17 La 0.00000000000000 0.48778087255162 0.25000000000000 138.905 > 17 18 La 0.25000000000000 0.48778087255162 0.25000000000000 138.905 > 17 19 La 0.50000000000000 0.48778087255162 0.25000000000000 138.905 > 17 20 La 0.75000000000000 0.48778087255162 0.25000000000000 138.905 > 17 21 La 0.12500000000000 0.01221912744838 0.75000000000000 138.905 > 21 22 La 0.37500000000000 0.01221912744838 0.75000000000000 138.905 > 21 23 La 0.62500000000000 0.01221912744838 0.75000000000000 138.905 > 21 24 La 0.87500000000000 0.01221912744838 0.75000000000000 138.905 > 21 25 La 0.12500000000000 0.98778087255162 0.25000000000000 138.905 > 17 26 La 0.37500000000000 0.98778087255162 0.25000000000000 138.905 > 17 27 La 0.62500000000000 0.98778087255162 0.25000000000000 138.905 > 17 28 La 0.87500000000000 0.98778087255162 0.25000000000000 138.905 > 17 29 La 0.00000000000000 0.51221912744838 0.75000000000000 138.905 > 21 30 La 0.25000000000000 0.51221912744838 0.75000000000000 138.905 > 21 31 La 0.50000000000000 0.51221912744838 0.75000000000000 138.905 > 21 32 La 0.75000000000000 0.51221912744838 0.75000000000000 138.905 > 21 33 I 0.00000000000000 0.10512355361438 0.14952274016897 126.904 > 33 34 I 0.25000000000000 0.10512355361438 0.14952274016897 126.904 > 33 35 I 0.50000000000000 0.10512355361438 0.14952274016897 126.904 > 33 36 I 0.75000000000000 0.10512355361438 0.14952274016897 126.904 > 33 37 I 0.00000000000000 0.10512355361438 0.35047725983103 126.904 > 37 38 I 0.25000000000000 0.10512355361438 0.35047725983103 126.904 > 37 39 I 0.50000000000000 0.10512355361438 0.35047725983103 126.904 > 37 40 I 0.75000000000000 0.10512355361438 0.35047725983103 126.904 > 37 41 I 0.00000000000000 0.38538834215362 0.07647176256325 126.904 > 41 42 I 0.25000000000000 0.38538834215362 0.07647176256325 126.904 > 41 43 I 0.50000000000000 0.38538834215362 0.07647176256325 126.904 > 41 44 I 0.75000000000000 0.38538834215362 0.07647176256325 126.904 > 41 45 I 0.00000000000000 0.16715642984413 0.75000000000000 126.904 > 45 46 I 0.25000000000000 0.16715642984413 0.75000000000000 126.904 > 45 47 I 0.50000000000000 0.16715642984413 0.75000000000000 126.904 > 45 48 I 0.75000000000000 0.16715642984413 0.75000000000000 126.904 > 45 49 I 0.00000000000000 0.38538834215362 0.42352823743675 126.904 > 49 50 I 0.25000000000000 0.38538834215362 0.42352823743675 126.904 > 49 51 I 0.50000000000000 0.38538834215362 0.42352823743675 126.904 > 49 52 I 0.75000000000000 0.38538834215362 0.42352823743675 126.904 > 49 53 I 0.12500000000000 0.11461165784638 0.57647176256325 126.904 > 53 54 I 0.37500000000000 0.11461165784638 0.57647176256325 126.904 > 53 55 I 0.62500000000000 0.11461165784638 0.57647176256325 126.904 > 53 56 I 0.87500000000000 0.11461165784638 0.57647176256325 126.904 > 53 57 I 0.12500000000000 0.11461165784638 0.92352823743675 126.904 > 57 58 I 0.37500000000000 0.11461165784638 0.92352823743675 126.904 > 57 59 I 0.62500000000000 0.11461165784638 0.92352823743675 126.904 > 57 60 I 0.87500000000000 0.11461165784638 0.92352823743675 126.904 > 57 61 I 0.12500000000000 0.33284357015587 0.25000000000000 126.904 > 61 62 I 0.37500000000000 0.33284357015587 0.25000000000000 126.904 > 61 63 I 0.62500000000000 0.33284357015587 0.25000000000000 126.904 > 61 64 I 0.87500000000000 0.33284357015587 0.25000000000000 126.904 > 61 65 I 0.12500000000000 0.39487644638562 0.64952274016897 126.904 > 65 66 I 0.37500000000000 0.39487644638562 0.64952274016897 126.904 > 65 67 I 0.62500000000000 0.39487644638562 0.64952274016897 126.904 > 65 68 I 0.87500000000000 0.39487644638562 0.64952274016897 126.904 > 65 69 I 0.12500000000000 0.39487644638562 0.85047725983103 126.904 > 69 70 I 0.37500000000000 0.39487644638562 0.85047725983103 126.904 > 69 71 I 0.62500000000000 0.39487644638562 0.85047725983103 126.904 > 69 72 I 0.87500000000000 0.39487644638562 0.85047725983103 126.904 > 69 73 I 0.12500000000000 0.60512355361438 0.14952274016897 126.904 > 33 74 I 0.37500000000000 0.60512355361438 0.14952274016897 126.904 > 33 75 I 0.62500000000000 0.60512355361438 0.14952274016897 126.904 > 33 76 I 0.87500000000000 0.60512355361438 0.14952274016897 126.904 > 33 77 I 0.12500000000000 0.60512355361438 0.35047725983103 126.904 > 37 78 I 0.37500000000000 0.60512355361438 0.35047725983103 126.904 > 37 79 I 0.62500000000000 0.60512355361438 0.35047725983103 126.904 > 37 80 I 0.87500000000000 0.60512355361438 0.35047725983103 126.904 > 37 81 I 0.12500000000000 0.88538834215362 0.07647176256325 126.904 > 41 82 I 0.37500000000000 0.88538834215362 0.07647176256325 126.904 > 41 83 I 0.62500000000000 0.88538834215362 0.07647176256325 126.904 > 41 84 I 0.87500000000000 0.88538834215362 0.07647176256325 126.904 > 41 85 I 0.12500000000000 0.66715642984413 0.75000000000000 126.904 > 45 86 I 0.37500000000000 0.66715642984413 0.75000000000000 126.904 > 45 87 I 0.62500000000000 0.66715642984413 0.75000000000000 126.904 > 45 88 I 0.87500000000000 0.66715642984413 0.75000000000000 126.904 > 45 89 I 0.12500000000000 0.88538834215362 0.42352823743675 126.904 > 49 90 I 0.37500000000000 0.88538834215362 0.42352823743675 126.904 > 49 91 I 0.62500000000000 0.88538834215362 0.42352823743675 126.904 > 49 92 I 0.87500000000000 0.88538834215362 0.42352823743675 126.904 > 49 93 I 0.00000000000000 0.61461165784638 0.57647176256325 126.904 > 53 94 I 0.25000000000000 0.61461165784638 0.57647176256325 126.904 > 53 95 I 0.50000000000000 0.61461165784638 0.57647176256325 126.904 > 53 96 I 0.75000000000000 0.61461165784638 0.57647176256325 126.904 > 53 97 I 0.00000000000000 0.61461165784638 0.92352823743675 126.904 > 57 98 I 0.25000000000000 0.61461165784638 0.92352823743675 126.904 > 57 99 I 0.50000000000000 0.61461165784638 0.92352823743675 126.904 > 57 100 I 0.75000000000000 0.61461165784638 0.92352823743675 126.904 > 57 101 I 0.00000000000000 0.83284357015587 0.25000000000000 126.904 > 61 102 I 0.25000000000000 0.83284357015587 0.25000000000000 126.904 > 61 103 I 0.50000000000000 0.83284357015587 0.25000000000000 126.904 > 61 104 I 0.75000000000000 0.83284357015587 0.25000000000000 126.904 > 61 105 I 0.00000000000000 0.89487644638562 0.64952274016897 126.904 > 65 106 I 0.25000000000000 0.89487644638562 0.64952274016897 126.904 > 65 107 I 0.50000000000000 0.89487644638562 0.64952274016897 126.904 > 65 108 I 0.75000000000000 0.89487644638562 0.64952274016897 126.904 > 65 109 I 0.00000000000000 0.89487644638562 0.85047725983103 126.904 > 69 110 I 0.25000000000000 0.89487644638562 0.85047725983103 126.904 > 69 111 I 0.50000000000000 0.89487644638562 0.85047725983103 126.904 > 69 112 I 0.75000000000000 0.89487644638562 0.85047725983103 126.904 > 69----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.8661376 0.0000000 0.0000000 0.0000000 3.8872967 0.0000000 0.0000000 0.0000000 4.7572601-------------------------- Born effective charges -------------------------- 1 Ca 2.4569259 0.0000000 0.0000000 0.0000000 1.1533944 -0.0696086 0.0000000 -0.2560634 3.1183859 2 Ca 2.4569259 0.0000000 0.0000000 0.0000000 1.1533944 0.0696086 0.0000000 0.2560634 3.1183859 3 La 4.8450741 0.0000000 0.0000000 0.0000000 2.4839227 0.0000000 0.0000000 0.0000000 3.3174274 4 La 4.8450741 0.0000000 0.0000000 0.0000000 2.4839227 0.0000000 0.0000000 0.0000000 3.3174274 5 I -1.3968124 0.0000000 0.0000000 0.0000000 -0.6198812 0.1949046 0.0000000 0.1173433 -1.4290619 6 I -1.3968124 0.0000000 0.0000000 0.0000000 -0.6198812 -0.1949046 0.0000000 -0.1173433 -1.4290619 7 I -1.2555983 0.0000000 0.0000000 0.0000000 -0.6420119 -0.0169509 0.0000000 0.0543155 -1.6016794 8 I -1.9971786 0.0000000 0.0000000 0.0000000 -1.1135309 0.0000000 0.0000000 0.0000000 -0.3743308 9 I -1.2555983 0.0000000 0.0000000 0.0000000 -0.6420119 0.0169509 0.0000000 -0.0543155 -1.6016794 10 I -1.2555983 0.0000000 0.0000000 0.0000000 -0.6420119 0.0169509 0.0000000 -0.0543155 -1.6016794 11 I -1.2555983 0.0000000 0.0000000 0.0000000 -0.6420119 -0.0169509 0.0000000 0.0543155 -1.6016794 12 I -1.9971786 0.0000000 0.0000000 0.0000000 -1.1135309 0.0000000 0.0000000 0.0000000 -0.3743308 13 I -1.3968124 0.0000000 0.0000000 0.0000000 -0.6198812 -0.1949046 0.0000000 -0.1173433 -1.4290619 14 I -1.3968124 0.0000000 0.0000000 0.0000000 -0.6198812 0.1949046 0.0000000 0.1173433 -1.4290619----------------------------------------------------------------------------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[ 17, 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[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 41, 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[ 45, 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: 0.00000001 (zyz) 0.00000001 (zyz) 0.00000001 (zzy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): 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 2026-01-09 02:39:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 02:39:47]-------------------------Compiled with OpenMP support (max 128 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): [4 1 1]Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: Cmcm (63)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.202552125000000 -7.209299349999999 0.000000000000000 b 2.202552125000000 7.209299349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.991467650000001Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 3 La 0.51221912744838 0.48778087255162 0.25000000000000 138.905 4 La 0.48778087255162 0.51221912744838 0.75000000000000 138.905 5 I 0.89487644638562 0.10512355361438 0.14952274016897 126.904 6 I 0.89487644638562 0.10512355361438 0.35047725983103 126.904 7 I 0.61461165784638 0.38538834215362 0.07647176256325 126.904 8 I 0.83284357015587 0.16715642984413 0.75000000000000 126.904 9 I 0.61461165784638 0.38538834215362 0.42352823743675 126.904 10 I 0.38538834215362 0.61461165784638 0.57647176256325 126.904 11 I 0.38538834215362 0.61461165784638 0.92352823743675 126.904 12 I 0.16715642984413 0.83284357015587 0.25000000000000 126.904 13 I 0.10512355361438 0.89487644638562 0.64952274016897 126.904 14 I 0.10512355361438 0.89487644638562 0.85047725983103 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 17.620417000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.418598699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.991467650000001Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 4 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 1 5 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 5 6 Ca 0.25000000000000 0.00000000000000 0.50000000000000 40.078 > 5 7 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 5 8 Ca 0.75000000000000 0.00000000000000 0.50000000000000 40.078 > 5 9 Ca 0.12500000000000 0.50000000000000 0.00000000000000 40.078 > 1 10 Ca 0.37500000000000 0.50000000000000 0.00000000000000 40.078 > 1 11 Ca 0.62500000000000 0.50000000000000 0.00000000000000 40.078 > 1 12 Ca 0.87500000000000 0.50000000000000 0.00000000000000 40.078 > 1 13 Ca 0.12500000000000 0.50000000000000 0.50000000000000 40.078 > 5 14 Ca 0.37500000000000 0.50000000000000 0.50000000000000 40.078 > 5 15 Ca 0.62500000000000 0.50000000000000 0.50000000000000 40.078 > 5 16 Ca 0.87500000000000 0.50000000000000 0.50000000000000 40.078 > 5 17 La 0.00000000000000 0.48778087255162 0.25000000000000 138.905 > 17 18 La 0.25000000000000 0.48778087255162 0.25000000000000 138.905 > 17 19 La 0.50000000000000 0.48778087255162 0.25000000000000 138.905 > 17 20 La 0.75000000000000 0.48778087255162 0.25000000000000 138.905 > 17 21 La 0.12500000000000 0.01221912744838 0.75000000000000 138.905 > 21 22 La 0.37500000000000 0.01221912744838 0.75000000000000 138.905 > 21 23 La 0.62500000000000 0.01221912744838 0.75000000000000 138.905 > 21 24 La 0.87500000000000 0.01221912744838 0.75000000000000 138.905 > 21 25 La 0.12500000000000 0.98778087255162 0.25000000000000 138.905 > 17 26 La 0.37500000000000 0.98778087255162 0.25000000000000 138.905 > 17 27 La 0.62500000000000 0.98778087255162 0.25000000000000 138.905 > 17 28 La 0.87500000000000 0.98778087255162 0.25000000000000 138.905 > 17 29 La 0.00000000000000 0.51221912744838 0.75000000000000 138.905 > 21 30 La 0.25000000000000 0.51221912744838 0.75000000000000 138.905 > 21 31 La 0.50000000000000 0.51221912744838 0.75000000000000 138.905 > 21 32 La 0.75000000000000 0.51221912744838 0.75000000000000 138.905 > 21 33 I 0.00000000000000 0.10512355361438 0.14952274016897 126.904 > 33 34 I 0.25000000000000 0.10512355361438 0.14952274016897 126.904 > 33 35 I 0.50000000000000 0.10512355361438 0.14952274016897 126.904 > 33 36 I 0.75000000000000 0.10512355361438 0.14952274016897 126.904 > 33 37 I 0.00000000000000 0.10512355361438 0.35047725983103 126.904 > 37 38 I 0.25000000000000 0.10512355361438 0.35047725983103 126.904 > 37 39 I 0.50000000000000 0.10512355361438 0.35047725983103 126.904 > 37 40 I 0.75000000000000 0.10512355361438 0.35047725983103 126.904 > 37 41 I 0.00000000000000 0.38538834215362 0.07647176256325 126.904 > 41 42 I 0.25000000000000 0.38538834215362 0.07647176256325 126.904 > 41 43 I 0.50000000000000 0.38538834215362 0.07647176256325 126.904 > 41 44 I 0.75000000000000 0.38538834215362 0.07647176256325 126.904 > 41 45 I 0.00000000000000 0.16715642984413 0.75000000000000 126.904 > 45 46 I 0.25000000000000 0.16715642984413 0.75000000000000 126.904 > 45 47 I 0.50000000000000 0.16715642984413 0.75000000000000 126.904 > 45 48 I 0.75000000000000 0.16715642984413 0.75000000000000 126.904 > 45 49 I 0.00000000000000 0.38538834215362 0.42352823743675 126.904 > 49 50 I 0.25000000000000 0.38538834215362 0.42352823743675 126.904 > 49 51 I 0.50000000000000 0.38538834215362 0.42352823743675 126.904 > 49 52 I 0.75000000000000 0.38538834215362 0.42352823743675 126.904 > 49 53 I 0.12500000000000 0.11461165784638 0.57647176256325 126.904 > 53 54 I 0.37500000000000 0.11461165784638 0.57647176256325 126.904 > 53 55 I 0.62500000000000 0.11461165784638 0.57647176256325 126.904 > 53 56 I 0.87500000000000 0.11461165784638 0.57647176256325 126.904 > 53 57 I 0.12500000000000 0.11461165784638 0.92352823743675 126.904 > 57 58 I 0.37500000000000 0.11461165784638 0.92352823743675 126.904 > 57 59 I 0.62500000000000 0.11461165784638 0.92352823743675 126.904 > 57 60 I 0.87500000000000 0.11461165784638 0.92352823743675 126.904 > 57 61 I 0.12500000000000 0.33284357015587 0.25000000000000 126.904 > 61 62 I 0.37500000000000 0.33284357015587 0.25000000000000 126.904 > 61 63 I 0.62500000000000 0.33284357015587 0.25000000000000 126.904 > 61 64 I 0.87500000000000 0.33284357015587 0.25000000000000 126.904 > 61 65 I 0.12500000000000 0.39487644638562 0.64952274016897 126.904 > 65 66 I 0.37500000000000 0.39487644638562 0.64952274016897 126.904 > 65 67 I 0.62500000000000 0.39487644638562 0.64952274016897 126.904 > 65 68 I 0.87500000000000 0.39487644638562 0.64952274016897 126.904 > 65 69 I 0.12500000000000 0.39487644638562 0.85047725983103 126.904 > 69 70 I 0.37500000000000 0.39487644638562 0.85047725983103 126.904 > 69 71 I 0.62500000000000 0.39487644638562 0.85047725983103 126.904 > 69 72 I 0.87500000000000 0.39487644638562 0.85047725983103 126.904 > 69 73 I 0.12500000000000 0.60512355361438 0.14952274016897 126.904 > 33 74 I 0.37500000000000 0.60512355361438 0.14952274016897 126.904 > 33 75 I 0.62500000000000 0.60512355361438 0.14952274016897 126.904 > 33 76 I 0.87500000000000 0.60512355361438 0.14952274016897 126.904 > 33 77 I 0.12500000000000 0.60512355361438 0.35047725983103 126.904 > 37 78 I 0.37500000000000 0.60512355361438 0.35047725983103 126.904 > 37 79 I 0.62500000000000 0.60512355361438 0.35047725983103 126.904 > 37 80 I 0.87500000000000 0.60512355361438 0.35047725983103 126.904 > 37 81 I 0.12500000000000 0.88538834215362 0.07647176256325 126.904 > 41 82 I 0.37500000000000 0.88538834215362 0.07647176256325 126.904 > 41 83 I 0.62500000000000 0.88538834215362 0.07647176256325 126.904 > 41 84 I 0.87500000000000 0.88538834215362 0.07647176256325 126.904 > 41 85 I 0.12500000000000 0.66715642984413 0.75000000000000 126.904 > 45 86 I 0.37500000000000 0.66715642984413 0.75000000000000 126.904 > 45 87 I 0.62500000000000 0.66715642984413 0.75000000000000 126.904 > 45 88 I 0.87500000000000 0.66715642984413 0.75000000000000 126.904 > 45 89 I 0.12500000000000 0.88538834215362 0.42352823743675 126.904 > 49 90 I 0.37500000000000 0.88538834215362 0.42352823743675 126.904 > 49 91 I 0.62500000000000 0.88538834215362 0.42352823743675 126.904 > 49 92 I 0.87500000000000 0.88538834215362 0.42352823743675 126.904 > 49 93 I 0.00000000000000 0.61461165784638 0.57647176256325 126.904 > 53 94 I 0.25000000000000 0.61461165784638 0.57647176256325 126.904 > 53 95 I 0.50000000000000 0.61461165784638 0.57647176256325 126.904 > 53 96 I 0.75000000000000 0.61461165784638 0.57647176256325 126.904 > 53 97 I 0.00000000000000 0.61461165784638 0.92352823743675 126.904 > 57 98 I 0.25000000000000 0.61461165784638 0.92352823743675 126.904 > 57 99 I 0.50000000000000 0.61461165784638 0.92352823743675 126.904 > 57 100 I 0.75000000000000 0.61461165784638 0.92352823743675 126.904 > 57 101 I 0.00000000000000 0.83284357015587 0.25000000000000 126.904 > 61 102 I 0.25000000000000 0.83284357015587 0.25000000000000 126.904 > 61 103 I 0.50000000000000 0.83284357015587 0.25000000000000 126.904 > 61 104 I 0.75000000000000 0.83284357015587 0.25000000000000 126.904 > 61 105 I 0.00000000000000 0.89487644638562 0.64952274016897 126.904 > 65 106 I 0.25000000000000 0.89487644638562 0.64952274016897 126.904 > 65 107 I 0.50000000000000 0.89487644638562 0.64952274016897 126.904 > 65 108 I 0.75000000000000 0.89487644638562 0.64952274016897 126.904 > 65 109 I 0.00000000000000 0.89487644638562 0.85047725983103 126.904 > 69 110 I 0.25000000000000 0.89487644638562 0.85047725983103 126.904 > 69 111 I 0.50000000000000 0.89487644638562 0.85047725983103 126.904 > 69 112 I 0.75000000000000 0.89487644638562 0.85047725983103 126.904 > 69----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.8661376 0.0000000 0.0000000 0.0000000 3.8872967 0.0000000 0.0000000 0.0000000 4.7572601-------------------------- Born effective charges -------------------------- 1 Ca 2.4569259 0.0000000 0.0000000 0.0000000 1.1533944 -0.0696086 0.0000000 -0.2560634 3.1183859 2 Ca 2.4569259 0.0000000 0.0000000 0.0000000 1.1533944 0.0696086 0.0000000 0.2560634 3.1183859 3 La 4.8450741 0.0000000 0.0000000 0.0000000 2.4839227 0.0000000 0.0000000 0.0000000 3.3174274 4 La 4.8450741 0.0000000 0.0000000 0.0000000 2.4839227 0.0000000 0.0000000 0.0000000 3.3174274 5 I -1.3968124 0.0000000 0.0000000 0.0000000 -0.6198812 0.1949046 0.0000000 0.1173433 -1.4290619 6 I -1.3968124 0.0000000 0.0000000 0.0000000 -0.6198812 -0.1949046 0.0000000 -0.1173433 -1.4290619 7 I -1.2555983 0.0000000 0.0000000 0.0000000 -0.6420119 -0.0169509 0.0000000 0.0543155 -1.6016794 8 I -1.9971786 0.0000000 0.0000000 0.0000000 -1.1135309 0.0000000 0.0000000 0.0000000 -0.3743308 9 I -1.2555983 0.0000000 0.0000000 0.0000000 -0.6420119 0.0169509 0.0000000 -0.0543155 -1.6016794 10 I -1.2555983 0.0000000 0.0000000 0.0000000 -0.6420119 0.0169509 0.0000000 -0.0543155 -1.6016794 11 I -1.2555983 0.0000000 0.0000000 0.0000000 -0.6420119 -0.0169509 0.0000000 0.0543155 -1.6016794 12 I -1.9971786 0.0000000 0.0000000 0.0000000 -1.1135309 0.0000000 0.0000000 0.0000000 -0.3743308 13 I -1.3968124 0.0000000 0.0000000 0.0000000 -0.6198812 -0.1949046 0.0000000 -0.1173433 -1.4290619 14 I -1.3968124 0.0000000 0.0000000 0.0000000 -0.6198812 0.1949046 0.0000000 0.1173433 -1.4290619----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (zyz) 0.00000001 (zyz) 0.00000001 (zzy)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 ... [ 12 12 3 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 303, Lambda: 0.11Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/86) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86Calculating 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 0.494 ( 0.000 0.000 0.000) 0.000 0.717 ( 0.000 0.000 0.000) 0.000 0.792 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.192 ( 0.000 0.000 0.000) 0.000 5.026 ( 0.000 0.000 0.000) 0.000 5.027 ( 0.000 0.000 0.000) 0.000 5.223 ( 0.000 0.000 0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.755 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/86) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.154 ( 7.091 -5.489 0.000) 8.967 0.312 ( 14.262 -0.540 0.000) 14.272 0.496 ( 23.334 -0.724 0.000) 23.345 0.562 ( 7.677 -0.052 0.000) 7.677 0.764 ( 5.727 -0.847 0.000) 5.789 0.895 ( 9.297 -0.423 0.000) 9.306 0.970 ( -5.239 -0.184 0.000) 5.243 1.283 ( 8.275 0.172 0.000) 8.277 1.453 ( 2.869 0.464 0.000) 2.907 1.501 ( -1.693 0.604 0.000) 1.797 1.509 ( -1.829 -0.802 0.000) 1.997 1.577 ( 7.452 -0.072 0.000) 7.453 1.686 ( 4.929 -0.076 0.000) 4.929 1.704 ( -2.518 0.042 0.000) 2.518 1.772 ( 2.435 0.003 0.000) 2.435 1.780 ( -1.264 0.284 0.000) 1.295 1.904 ( 6.764 0.038 0.000) 6.764 1.921 ( -1.479 0.460 0.000) 1.549 2.158 ( -0.215 -0.073 0.000) 0.227 2.177 ( -5.784 -0.161 0.000) 5.787 2.262 ( -0.153 0.519 0.000) 0.541 2.328 ( -0.608 0.159 0.000) 0.629 2.426 ( -0.653 -0.166 0.000) 0.674 2.506 ( 6.332 -0.050 0.000) 6.332 2.533 ( 3.582 0.213 0.000) 3.589 2.714 ( -1.626 0.357 0.000) 1.664 2.814 ( 0.120 0.252 0.000) 0.279 2.916 ( -2.928 0.222 0.000) 2.937 3.062 ( -1.997 -0.161 0.000) 2.004 3.251 ( -4.300 0.057 0.000) 4.300 3.470 ( 13.902 0.549 0.000) 13.913 3.481 ( 0.971 -0.327 0.000) 1.024 3.719 ( -13.438 1.343 0.000) 13.505 3.916 ( 7.984 14.226 0.000) 16.313 4.132 ( -5.039 -5.063 0.000) 7.144 4.144 ( -5.864 -3.756 0.000) 6.964 5.195 ( 10.079 1.505 0.000) 10.191 5.214 ( 3.450 -1.475 0.000) 3.752 5.460 ( -0.939 5.704 0.000) 5.781 5.788 ( 3.548 7.622 0.000) 8.408 6.083 ( -6.900 -0.045 0.000) 6.900 6.608 ( -13.709 2.287 0.000) 13.899======================= Grid point 2 (3/86) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.334 ( 8.914 -4.077 0.000) 9.802 0.519 ( 8.400 0.115 0.000) 8.401 0.773 ( 7.606 -0.588 0.000) 7.629 0.794 ( 15.114 -0.829 0.000) 15.137 0.930 ( 0.918 -0.632 0.000) 1.115 1.039 ( 19.868 -0.221 0.000) 19.870 1.086 ( 9.884 -0.821 0.000) 9.918 1.385 ( 1.994 0.257 0.000) 2.010 1.470 ( -0.718 -0.187 0.000) 0.742 1.527 ( 3.688 0.222 0.000) 3.694 1.529 ( 4.224 0.666 0.000) 4.276 1.686 ( 2.134 0.103 0.000) 2.136 1.708 ( 1.932 0.243 0.000) 1.947 1.765 ( 2.266 -0.064 0.000) 2.267 1.790 ( 6.170 0.096 0.000) 6.171 1.839 ( 4.353 0.299 0.000) 4.363 1.872 ( -2.442 0.772 0.000) 2.561 2.062 ( 8.973 0.067 0.000) 8.973 2.094 ( -2.318 -0.390 0.000) 2.350 2.127 ( -2.434 -0.410 0.000) 2.468 2.258 ( 0.358 0.319 0.000) 0.479 2.372 ( 4.100 0.164 0.000) 4.103 2.412 ( -1.027 -0.379 0.000) 1.094 2.575 ( 1.133 0.283 0.000) 1.168 2.617 ( 4.828 -0.145 0.000) 4.831 2.670 ( -2.697 0.435 0.000) 2.732 2.813 ( -0.127 0.305 0.000) 0.331 2.844 ( -4.078 0.470 0.000) 4.105 3.030 ( -1.523 -0.232 0.000) 1.541 3.137 ( -7.376 0.200 0.000) 7.378 3.445 ( -13.804 1.193 0.000) 13.856 3.470 ( -0.646 -0.041 0.000) 0.647 3.760 ( 12.274 1.256 0.000) 12.338 3.946 ( -2.689 4.065 0.000) 4.874 4.027 ( -5.273 -2.181 0.000) 5.706 4.105 ( 2.769 -0.983 0.000) 2.939 5.161 ( -3.566 -0.618 0.000) 3.619 5.373 ( -6.893 -0.812 0.000) 6.941 5.498 ( 15.349 1.261 0.000) 15.401 5.835 ( 5.771 6.660 0.000) 8.812 5.910 ( -10.559 0.095 0.000) 10.560 6.283 ( -17.043 3.155 0.000) 17.333======================= Grid point 3 (4/86) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.536 ( 10.560 -1.916 0.000) 10.732 0.664 ( 7.219 -0.153 0.000) 7.221 0.906 ( 6.683 0.095 0.000) 6.684 1.001 ( 6.168 -0.701 0.000) 6.208 1.089 ( 14.205 -1.279 0.000) 14.263 1.238 ( 7.103 0.101 0.000) 7.103 1.393 ( -0.020 0.009 0.000) 0.022 1.399 ( 15.402 -0.051 0.000) 15.402 1.481 ( 1.902 0.104 0.000) 1.905 1.563 ( 0.365 0.370 0.000) 0.519 1.617 ( 5.197 0.556 0.000) 5.226 1.703 ( 0.563 0.502 0.000) 0.754 1.713 ( -6.332 -0.005 0.000) 6.332 1.795 ( 7.503 0.576 0.000) 7.525 1.865 ( 2.175 1.123 0.000) 2.448 1.937 ( 6.794 -0.137 0.000) 6.795 1.938 ( 5.329 0.179 0.000) 5.332 2.093 ( 1.674 -0.128 0.000) 1.678 2.097 ( -0.379 -0.689 0.000) 0.786 2.214 ( 6.354 0.070 0.000) 6.354 2.287 ( 2.945 -0.324 0.000) 2.963 2.389 ( -1.906 -0.581 0.000) 1.993 2.441 ( 2.771 0.502 0.000) 2.817 2.580 ( -0.402 0.153 0.000) 0.430 2.614 ( -2.805 0.056 0.000) 2.806 2.674 ( 0.569 -0.258 0.000) 0.625 2.778 ( -1.932 0.545 0.000) 2.007 2.801 ( -1.233 0.002 0.000) 1.233 2.986 ( -7.836 0.526 0.000) 7.854 3.005 ( -1.345 -0.344 0.000) 1.388 3.190 ( -12.438 1.042 0.000) 12.481 3.455 ( -0.959 0.063 0.000) 0.961 3.763 ( -8.038 -0.778 0.000) 8.076 3.793 ( -10.191 -1.354 0.000) 10.280 4.116 ( 10.284 1.216 0.000) 10.356 4.219 ( 7.993 2.726 0.000) 8.445 5.078 ( -5.667 -0.877 0.000) 5.735 5.217 ( -9.770 -1.439 0.000) 9.876 5.712 ( -8.826 0.473 0.000) 8.839 5.754 ( 11.786 1.368 0.000) 11.865 5.919 ( 5.968 4.121 0.000) 7.252 5.985 ( -11.754 2.409 0.000) 11.998======================= Grid point 4 (5/86) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.754 ( 11.917 0.065 0.000) 11.917 0.790 ( 5.615 -0.465 0.000) 5.634 1.018 ( 5.217 0.995 0.000) 5.311 1.149 ( 8.408 -0.980 0.000) 8.465 1.324 ( 9.415 -0.858 0.000) 9.454 1.343 ( 3.835 0.512 0.000) 3.869 1.399 ( 0.826 0.039 0.000) 0.827 1.531 ( 2.985 0.362 0.000) 3.006 1.557 ( -0.460 0.141 0.000) 0.481 1.565 ( 1.987 0.207 0.000) 1.998 1.588 ( -6.103 -0.256 0.000) 6.108 1.701 ( 3.558 0.614 0.000) 3.611 1.788 ( 8.547 0.922 0.000) 8.596 1.898 ( 3.558 0.750 0.000) 3.637 1.920 ( 4.612 0.809 0.000) 4.682 2.031 ( 4.596 0.560 0.000) 4.630 2.034 ( 3.679 -0.189 0.000) 3.684 2.133 ( 2.075 0.295 0.000) 2.096 2.136 ( 3.603 -0.519 0.000) 3.640 2.293 ( 2.125 0.162 0.000) 2.131 2.341 ( -2.975 -0.677 0.000) 3.051 2.368 ( 4.566 -0.916 0.000) 4.657 2.471 ( 0.992 -0.046 0.000) 0.993 2.548 ( -2.261 0.138 0.000) 2.266 2.581 ( -1.224 -0.525 0.000) 1.332 2.634 ( -4.719 -0.455 0.000) 4.741 2.765 ( -2.500 -0.351 0.000) 2.524 2.765 ( -0.381 0.576 0.000) 0.691 2.855 ( -5.291 0.858 0.000) 5.361 2.973 ( -9.092 0.698 0.000) 9.118 2.977 ( -2.207 -0.609 0.000) 2.289 3.431 ( -1.499 0.162 0.000) 1.508 3.608 ( -7.630 -1.043 0.000) 7.701 3.622 ( -7.896 -1.079 0.000) 7.970 4.274 ( 6.687 1.633 0.000) 6.884 4.347 ( 6.750 2.385 0.000) 7.159 4.966 ( -6.224 -0.790 0.000) 6.274 5.049 ( -7.837 -1.035 0.000) 7.905 5.570 ( -5.407 0.439 0.000) 5.425 5.808 ( -5.904 1.466 0.000) 6.083 5.945 ( 8.755 1.119 0.000) 8.826 6.007 ( 4.638 2.003 0.000) 5.052======================= Grid point 5 (6/86) =======================q-point: ( 0.42 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.873 ( 2.779 -0.287 0.000) 2.794 0.980 ( 11.918 0.977 0.000) 11.958 1.087 ( 2.633 1.043 0.000) 2.832 1.300 ( 5.545 -1.168 0.000) 5.667 1.352 ( -3.188 0.294 0.000) 3.202 1.433 ( 3.742 0.357 0.000) 3.759 1.449 ( 3.544 -0.046 0.000) 3.544 1.495 ( -3.331 -0.655 0.000) 3.394 1.542 ( -0.423 -0.202 0.000) 0.469 1.570 ( -0.421 0.107 0.000) 0.434 1.587 ( 2.590 0.405 0.000) 2.621 1.720 ( -1.644 0.584 0.000) 1.745 1.931 ( 5.419 1.090 0.000) 5.528 1.946 ( 2.928 0.748 0.000) 3.022 2.012 ( 3.745 -0.130 0.000) 3.748 2.091 ( 2.263 -0.287 0.000) 2.281 2.109 ( 4.037 0.777 0.000) 4.111 2.177 ( 4.061 0.933 0.000) 4.166 2.199 ( 2.433 0.192 0.000) 2.440 2.271 ( -2.505 -0.538 0.000) 2.562 2.342 ( 1.515 -0.129 0.000) 1.520 2.441 ( 1.947 -1.486 0.000) 2.449 2.480 ( -0.754 -0.364 0.000) 0.837 2.517 ( -1.260 -0.378 0.000) 1.315 2.524 ( -6.514 -0.501 0.000) 6.533 2.569 ( 0.700 -0.349 0.000) 0.782 2.683 ( -6.691 0.973 0.000) 6.761 2.726 ( -1.242 -0.173 0.000) 1.254 2.774 ( -3.269 0.480 0.000) 3.304 2.897 ( 0.333 -0.037 0.000) 0.335 2.919 ( -4.071 -0.618 0.000) 4.117 3.403 ( -1.115 0.069 0.000) 1.118 3.511 ( -3.052 -0.539 0.000) 3.100 3.517 ( -3.716 -0.375 0.000) 3.735 4.348 ( 2.312 1.018 0.000) 2.526 4.437 ( 3.752 1.362 0.000) 3.991 4.870 ( -3.826 -0.429 0.000) 3.850 4.950 ( -3.179 -0.511 0.000) 3.220 5.498 ( -2.191 0.260 0.000) 2.206 5.727 ( -2.334 0.685 0.000) 2.432 6.066 ( 2.373 0.784 0.000) 2.499 6.068 ( 4.614 0.585 0.000) 4.651======================= Grid point 6 (7/86) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.899 ( 0.000 -0.000 0.000) 0.000 1.108 ( 0.000 -0.000 0.000) 0.000 1.142 ( 0.000 -0.000 0.000) 0.000 1.266 ( 0.000 -0.000 0.000) 0.000 1.348 ( 0.000 -0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 -0.000 0.000) 0.000 1.509 ( 0.000 -0.000 0.000) 0.000 1.542 ( 0.000 -0.000 0.000) 0.000 1.564 ( 0.000 -0.000 0.000) 0.000 1.615 ( 0.000 -0.000 0.000) 0.000 1.672 ( 0.000 -0.000 0.000) 0.000 1.959 ( 0.000 -0.000 0.000) 0.000 1.996 ( 0.000 -0.000 0.000) 0.000 2.040 ( 0.000 -0.000 0.000) 0.000 2.116 ( 0.000 -0.000 0.000) 0.000 2.155 ( -0.000 -0.000 0.000) 0.000 2.223 ( 0.000 -0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.361 ( -0.000 -0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 -0.000 0.000) 0.000 2.465 ( 0.000 -0.000 0.000) 0.000 2.503 ( 0.000 -0.000 0.000) 0.000 2.594 ( 0.000 -0.000 0.000) 0.000 2.599 ( 0.000 -0.000 0.000) 0.000 2.719 ( 0.000 -0.000 0.000) 0.000 2.739 ( 0.000 -0.000 0.000) 0.000 2.869 ( 0.000 -0.000 0.000) 0.000 2.907 ( 0.000 -0.000 0.000) 0.000 3.393 ( 0.000 -0.000 0.000) 0.000 3.482 ( 0.000 -0.000 0.000) 0.000 3.488 ( 0.000 -0.000 0.000) 0.000 4.364 ( 0.000 -0.000 0.000) 0.000 4.469 ( 0.000 -0.000 0.000) 0.000 4.835 ( 0.000 -0.000 0.000) 0.000 4.924 ( 0.000 -0.000 0.000) 0.000 5.477 ( 0.000 -0.000 0.000) 0.000 5.704 ( 0.000 -0.000 0.000) 0.000 6.086 ( 0.000 -0.000 0.000) 0.000 6.110 ( 0.000 -0.000 0.000) 0.000======================= Grid point 14 (8/86) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.309 ( 10.115 0.000 0.000) 10.115 0.520 ( 8.442 0.000 0.000) 8.442 0.770 ( 7.770 0.000 0.000) 7.770 0.789 ( 15.109 0.000 0.000) 15.109 0.926 ( 0.829 0.000 0.000) 0.829 1.038 ( 20.787 0.000 0.000) 20.787 1.081 ( 9.410 0.000 0.000) 9.410 1.386 ( 1.895 0.000 0.000) 1.895 1.469 ( -0.678 -0.000 0.000) 0.678 1.529 ( 3.814 0.000 0.000) 3.814 1.533 ( 4.094 0.000 0.000) 4.094 1.686 ( 2.189 0.000 0.000) 2.189 1.709 ( 2.143 0.000 0.000) 2.143 1.765 ( 2.249 0.000 0.000) 2.249 1.791 ( 5.934 0.000 0.000) 5.934 1.840 ( 4.677 0.000 0.000) 4.677 1.877 ( -2.731 -0.000 0.000) 2.731 2.062 ( 9.068 0.000 0.000) 9.068 2.092 ( -2.360 -0.000 0.000) 2.360 2.124 ( -2.466 -0.000 0.000) 2.466 2.260 ( 0.132 0.000 0.000) 0.132 2.373 ( 4.184 0.000 0.000) 4.184 2.409 ( -1.045 -0.000 0.000) 1.045 2.577 ( 1.070 0.000 0.000) 1.070 2.616 ( 4.810 0.000 0.000) 4.810 2.672 ( -2.808 -0.000 0.000) 2.808 2.815 ( -0.201 -0.000 0.000) 0.201 2.847 ( -4.073 -0.000 0.000) 4.073 3.029 ( -1.510 -0.000 0.000) 1.510 3.139 ( -7.338 -0.000 0.000) 7.338 3.452 ( -14.054 -0.000 0.000) 14.054 3.470 ( -0.623 -0.000 0.000) 0.623 3.768 ( 12.122 0.000 0.000) 12.122 3.973 ( -8.985 -0.000 0.000) 8.985 4.012 ( -3.496 -0.000 0.000) 3.496 4.098 ( 6.771 0.000 0.000) 6.771 5.157 ( -3.602 -0.000 0.000) 3.602 5.368 ( -7.429 -0.000 0.000) 7.429 5.505 ( 15.399 0.000 0.000) 15.399 5.877 ( 4.078 0.000 0.000) 4.078 5.911 ( -10.502 -0.000 0.000) 10.502 6.302 ( -17.536 -0.000 0.000) 17.536======================= Grid point 15 (9/86) =======================q-point: ( 0.17 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.520 ( 11.756 -0.714 0.000) 11.778 0.663 ( 7.050 -0.030 0.000) 7.050 0.907 ( 7.083 0.045 0.000) 7.083 0.996 ( 6.070 -0.269 0.000) 6.076 1.079 ( 14.449 -0.468 0.000) 14.456 1.238 ( 7.269 0.046 0.000) 7.270 1.393 ( -0.081 0.017 0.000) 0.083 1.399 ( 15.690 -0.040 0.000) 15.690 1.482 ( 2.044 0.025 0.000) 2.044 1.566 ( 0.235 0.146 0.000) 0.276 1.621 ( 5.205 0.195 0.000) 5.208 1.708 ( 0.575 0.190 0.000) 0.606 1.713 ( -6.367 -0.004 0.000) 6.367 1.800 ( 7.629 0.189 0.000) 7.631 1.874 ( 1.976 0.429 0.000) 2.022 1.936 ( 6.772 -0.048 0.000) 6.772 1.939 ( 5.453 0.052 0.000) 5.453 2.091 ( -0.424 -0.269 0.000) 0.502 2.092 ( 1.839 -0.045 0.000) 1.840 2.215 ( 6.385 0.023 0.000) 6.385 2.284 ( 2.701 -0.130 0.000) 2.704 2.384 ( -1.901 -0.214 0.000) 1.913 2.445 ( 2.805 0.202 0.000) 2.812 2.581 ( -0.376 0.049 0.000) 0.379 2.613 ( -3.224 -0.033 0.000) 3.224 2.672 ( 0.566 -0.091 0.000) 0.573 2.782 ( -2.060 0.198 0.000) 2.070 2.801 ( -1.411 0.020 0.000) 1.411 2.990 ( -7.709 0.188 0.000) 7.712 3.002 ( -1.394 -0.132 0.000) 1.400 3.199 ( -12.601 0.381 0.000) 12.607 3.456 ( -0.908 0.025 0.000) 0.908 3.757 ( -8.368 -0.261 0.000) 8.372 3.782 ( -10.332 -0.501 0.000) 10.344 4.125 ( 10.747 0.440 0.000) 10.756 4.241 ( 7.811 0.989 0.000) 7.873 5.071 ( -5.613 -0.321 0.000) 5.622 5.205 ( -9.525 -0.526 0.000) 9.539 5.716 ( -9.255 0.171 0.000) 9.257 5.765 ( 12.035 0.512 0.000) 12.046 5.954 ( 4.553 1.634 0.000) 4.837 6.005 ( -12.584 0.887 0.000) 12.615======================= Grid point 16 (10/86) =======================q-point: ( 0.25 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.755 ( 12.655 0.021 0.000) 12.655 0.786 ( 5.616 -0.247 0.000) 5.621 1.028 ( 5.438 0.562 0.000) 5.467 1.140 ( 8.339 -0.565 0.000) 8.358 1.316 ( 9.828 -0.522 0.000) 9.841 1.348 ( 3.955 0.326 0.000) 3.968 1.399 ( 0.916 0.032 0.000) 0.916 1.534 ( 2.806 0.146 0.000) 2.810 1.558 ( -0.804 0.131 0.000) 0.814 1.567 ( 2.081 0.046 0.000) 2.081 1.586 ( -6.021 -0.076 0.000) 6.021 1.707 ( 3.498 0.342 0.000) 3.515 1.796 ( 8.812 0.565 0.000) 8.830 1.904 ( 3.368 0.353 0.000) 3.386 1.928 ( 4.244 0.482 0.000) 4.271 2.032 ( 3.707 -0.085 0.000) 3.708 2.036 ( 4.734 0.293 0.000) 4.743 2.131 ( 4.023 -0.307 0.000) 4.034 2.136 ( 2.360 0.212 0.000) 2.370 2.295 ( 2.117 0.093 0.000) 2.119 2.335 ( -2.989 -0.414 0.000) 3.018 2.359 ( 4.312 -0.561 0.000) 4.348 2.471 ( 0.508 0.060 0.000) 0.511 2.551 ( -2.478 0.378 0.000) 2.506 2.574 ( -1.220 -0.730 0.000) 1.422 2.630 ( -4.775 -0.241 0.000) 4.781 2.762 ( -2.546 -0.165 0.000) 2.551 2.770 ( -0.155 0.292 0.000) 0.331 2.863 ( -5.338 0.526 0.000) 5.364 2.972 ( -2.282 -0.354 0.000) 2.309 2.979 ( -9.547 0.387 0.000) 9.555 3.433 ( -1.513 0.087 0.000) 1.516 3.599 ( -7.422 -0.569 0.000) 7.444 3.612 ( -7.442 -0.604 0.000) 7.466 4.289 ( 6.437 0.915 0.000) 6.502 4.369 ( 6.184 1.344 0.000) 6.329 4.958 ( -6.035 -0.454 0.000) 6.052 5.040 ( -7.516 -0.599 0.000) 7.540 5.574 ( -5.483 0.254 0.000) 5.489 5.822 ( -6.458 0.873 0.000) 6.517 5.956 ( 8.436 0.652 0.000) 8.461 6.026 ( 3.704 1.215 0.000) 3.898======================= Grid point 17 (11/86) =======================q-point: ( 0.33 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.870 ( 2.956 -0.210 0.000) 2.964 0.990 ( 11.993 0.669 0.000) 12.012 1.097 ( 2.276 0.742 0.000) 2.394 1.288 ( 5.814 -0.822 0.000) 5.872 1.355 ( -3.639 0.269 0.000) 3.649 1.437 ( 3.650 0.258 0.000) 3.659 1.448 ( 3.877 -0.179 0.000) 3.881 1.488 ( -3.259 -0.412 0.000) 3.285 1.540 ( -0.413 -0.145 0.000) 0.438 1.571 ( -0.500 0.050 0.000) 0.502 1.591 ( 2.408 0.321 0.000) 2.429 1.726 ( -1.696 0.420 0.000) 1.747 1.942 ( 4.002 0.835 0.000) 4.089 1.953 ( 4.021 0.483 0.000) 4.050 2.011 ( 3.379 0.006 0.000) 3.379 2.088 ( 2.221 -0.168 0.000) 2.227 2.117 ( 4.019 0.521 0.000) 4.053 2.187 ( 4.218 0.820 0.000) 4.297 2.201 ( 2.591 0.151 0.000) 2.596 2.264 ( -2.711 -0.593 0.000) 2.775 2.341 ( 1.619 -0.057 0.000) 1.620 2.426 ( 1.899 -1.152 0.000) 2.221 2.476 ( -0.548 -0.318 0.000) 0.634 2.515 ( -1.069 0.072 0.000) 1.071 2.519 ( -6.484 -0.362 0.000) 6.494 2.564 ( 0.679 -0.603 0.000) 0.908 2.693 ( -7.027 0.735 0.000) 7.065 2.724 ( -1.068 -0.097 0.000) 1.072 2.779 ( -3.497 0.320 0.000) 3.511 2.896 ( 0.246 -0.036 0.000) 0.248 2.913 ( -3.827 -0.409 0.000) 3.849 3.404 ( -1.217 0.015 0.000) 1.217 3.506 ( -2.709 -0.381 0.000) 2.736 3.514 ( -3.381 -0.237 0.000) 3.389 4.359 ( 1.788 0.726 0.000) 1.930 4.451 ( 3.025 0.970 0.000) 3.176 4.866 ( -3.584 -0.313 0.000) 3.598 4.945 ( -2.869 -0.374 0.000) 2.894 5.501 ( -2.330 0.191 0.000) 2.338 5.734 ( -2.744 0.512 0.000) 2.791 6.074 ( 4.282 0.430 0.000) 4.304 6.074 ( 1.843 0.603 0.000) 1.939======================= Grid point 18 (12/86) =======================q-point: ( 0.42 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.899 ( 0.138 -0.015 0.000) 0.139 1.108 ( -0.758 0.003 0.000) 0.758 1.142 ( -1.739 -0.064 0.000) 1.740 1.266 ( 0.810 0.030 0.000) 0.811 1.348 ( 0.731 -0.103 0.000) 0.738 1.463 ( 0.278 -0.192 0.000) 0.337 1.476 ( 0.049 0.225 0.000) 0.230 1.509 ( 0.171 -0.041 0.000) 0.176 1.542 ( 0.181 0.027 0.000) 0.183 1.564 ( -0.066 -0.024 0.000) 0.070 1.615 ( -0.263 0.074 0.000) 0.273 1.672 ( -0.725 0.004 0.000) 0.725 1.959 ( -0.448 -0.013 0.000) 0.449 1.995 ( -1.250 -0.161 0.000) 1.260 2.041 ( 0.465 0.116 0.000) 0.479 2.117 ( 0.421 0.162 0.000) 0.451 2.155 ( -1.132 -0.111 0.000) 1.138 2.223 ( -0.266 0.004 0.000) 0.266 2.229 ( 0.493 0.332 0.000) 0.595 2.266 ( -0.838 -0.411 0.000) 0.934 2.362 ( 0.180 0.159 0.000) 0.240 2.437 ( 0.712 -0.059 0.000) 0.714 2.457 ( 1.508 -0.110 0.000) 1.512 2.464 ( 0.330 -0.076 0.000) 0.339 2.506 ( 0.067 0.373 0.000) 0.379 2.593 ( 0.316 -0.256 0.000) 0.407 2.599 ( -0.706 0.002 0.000) 0.706 2.719 ( 0.034 -0.006 0.000) 0.035 2.739 ( -0.325 -0.004 0.000) 0.325 2.870 ( 0.473 0.095 0.000) 0.482 2.907 ( 0.070 0.001 0.000) 0.070 3.393 ( -0.017 -0.052 0.000) 0.055 3.482 ( 0.162 0.061 0.000) 0.173 3.488 ( 0.291 -0.010 0.000) 0.291 4.364 ( -0.626 -0.003 0.000) 0.626 4.469 ( -0.844 -0.029 0.000) 0.844 4.835 ( 0.253 0.001 0.000) 0.253 4.924 ( 0.287 0.002 0.000) 0.287 5.477 ( -0.156 0.001 0.000) 0.156 5.704 ( -0.396 0.001 0.000) 0.396 6.087 ( -0.410 0.022 0.000) 0.410 6.110 ( -0.346 0.000 0.000) 0.346======================= Grid point 19 (13/86) =======================q-point: (-0.50 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.876 ( -2.554 0.287 0.000) 2.570 0.968 ( -11.849 -1.042 0.000) 11.895 1.074 ( -3.068 -1.084 0.000) 3.254 1.314 ( -5.127 1.229 0.000) 5.272 1.349 ( 2.735 -0.214 0.000) 2.744 1.429 ( -3.950 -0.361 0.000) 3.966 1.449 ( -3.167 -0.142 0.000) 3.170 1.503 ( 3.427 0.688 0.000) 3.496 1.544 ( 0.407 0.217 0.000) 0.461 1.568 ( 0.309 -0.160 0.000) 0.348 1.582 ( -2.802 -0.340 0.000) 2.823 1.713 ( 1.569 -0.606 0.000) 1.682 1.918 ( -6.201 -1.083 0.000) 6.295 1.937 ( -2.530 -0.790 0.000) 2.650 2.015 ( -4.234 0.355 0.000) 4.249 2.095 ( -2.303 0.356 0.000) 2.330 2.099 ( -4.127 -0.927 0.000) 4.230 2.166 ( -3.886 -0.814 0.000) 3.971 2.197 ( -2.266 -0.185 0.000) 2.273 2.276 ( 2.382 0.344 0.000) 2.407 2.344 ( -1.386 0.176 0.000) 1.397 2.458 ( -1.969 1.418 0.000) 2.427 2.484 ( 0.938 0.342 0.000) 0.999 2.523 ( 1.620 0.699 0.000) 1.765 2.530 ( 6.581 0.515 0.000) 6.601 2.571 ( -0.883 -0.050 0.000) 0.884 2.671 ( 6.307 -0.942 0.000) 6.377 2.728 ( 1.503 0.226 0.000) 1.520 2.768 ( 2.991 -0.536 0.000) 3.038 2.897 ( -0.452 0.029 0.000) 0.453 2.927 ( 4.301 0.669 0.000) 4.352 3.402 ( 1.010 -0.123 0.000) 1.018 3.518 ( 3.470 0.567 0.000) 3.516 3.522 ( 4.108 0.431 0.000) 4.131 4.336 ( -2.945 -1.050 0.000) 3.127 4.421 ( -4.603 -1.403 0.000) 4.812 4.876 ( 4.107 0.430 0.000) 4.129 4.956 ( 3.536 0.511 0.000) 3.572 5.495 ( 2.030 -0.258 0.000) 2.046 5.719 ( 1.878 -0.669 0.000) 1.994 6.057 ( -2.957 -0.740 0.000) 3.048 6.061 ( -4.994 -0.583 0.000) 5.028======================= Grid point 20 (14/86) =======================q-point: (-0.42 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.753 ( -10.849 -0.087 0.000) 10.850 0.796 ( -5.567 0.598 0.000) 5.599 1.005 ( -4.892 -1.191 0.000) 5.035 1.161 ( -8.564 1.129 0.000) 8.638 1.335 ( -8.743 0.936 0.000) 8.793 1.337 ( -3.712 -0.514 0.000) 3.748 1.398 ( -0.680 -0.030 0.000) 0.680 1.526 ( -3.071 -0.550 0.000) 3.119 1.555 ( 0.207 -0.098 0.000) 0.229 1.562 ( -2.090 -0.381 0.000) 2.125 1.592 ( 5.979 0.449 0.000) 5.995 1.693 ( -3.656 -0.745 0.000) 3.731 1.776 ( -8.225 -1.011 0.000) 8.287 1.887 ( -3.787 -1.044 0.000) 3.928 1.910 ( -5.134 -0.896 0.000) 5.212 2.023 ( -4.380 -0.729 0.000) 4.440 2.037 ( -3.669 0.291 0.000) 3.681 2.129 ( -1.745 -0.230 0.000) 1.760 2.142 ( -3.040 0.583 0.000) 3.096 2.291 ( -2.134 -0.190 0.000) 2.142 2.350 ( 2.993 0.729 0.000) 3.081 2.379 ( -4.932 0.971 0.000) 5.027 2.472 ( -1.523 0.241 0.000) 1.542 2.548 ( 1.928 0.124 0.000) 1.932 2.585 ( 1.130 0.046 0.000) 1.131 2.640 ( 4.677 0.611 0.000) 4.716 2.757 ( 0.643 -0.847 0.000) 1.064 2.770 ( 2.507 0.512 0.000) 2.559 2.845 ( 5.156 -0.906 0.000) 5.235 2.964 ( 8.476 -0.843 0.000) 8.518 2.985 ( 2.077 0.685 0.000) 2.187 3.429 ( 1.502 -0.203 0.000) 1.515 3.622 ( 7.980 1.302 0.000) 8.086 3.636 ( 8.504 1.310 0.000) 8.604 4.252 ( -7.052 -1.972 0.000) 7.322 4.316 ( -7.561 -2.843 0.000) 8.078 4.976 ( 6.485 0.916 0.000) 6.549 5.063 ( 8.273 1.190 0.000) 8.358 5.564 ( 5.306 -0.505 0.000) 5.330 5.790 ( 5.191 -1.622 0.000) 5.439 5.931 ( -9.181 -1.278 0.000) 9.269 5.982 ( -5.809 -2.162 0.000) 6.198======================= Grid point 21 (15/86) =======================q-point: (-0.33 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.563 ( -8.575 2.640 0.000) 8.972 0.667 ( -7.456 0.377 0.000) 7.466 0.905 ( -5.928 -0.066 0.000) 5.928 1.011 ( -6.306 0.882 0.000) 6.367 1.107 ( -13.847 1.749 0.000) 13.957 1.236 ( -6.784 -0.105 0.000) 6.785 1.393 ( -0.044 0.075 0.000) 0.087 1.399 ( -14.959 -0.095 0.000) 14.959 1.479 ( -1.662 -0.223 0.000) 1.677 1.558 ( -0.571 -0.438 0.000) 0.719 1.609 ( -5.196 -0.818 0.000) 5.260 1.697 ( -0.553 -0.657 0.000) 0.859 1.713 ( 6.222 -0.022 0.000) 6.222 1.787 ( -7.287 -0.940 0.000) 7.347 1.850 ( -2.451 -1.439 0.000) 2.843 1.935 ( -5.149 -0.306 0.000) 5.158 1.940 ( -6.832 0.215 0.000) 6.836 2.095 ( -1.409 0.192 0.000) 1.422 2.106 ( 0.232 0.872 0.000) 0.903 2.213 ( -6.308 -0.115 0.000) 6.309 2.291 ( -3.340 0.359 0.000) 3.359 2.397 ( 1.918 0.784 0.000) 2.072 2.435 ( -2.895 -0.588 0.000) 2.954 2.578 ( 0.408 -0.249 0.000) 0.478 2.611 ( 2.189 -0.364 0.000) 2.219 2.677 ( -0.602 0.392 0.000) 0.718 2.770 ( 1.749 -0.773 0.000) 1.912 2.801 ( 0.925 0.085 0.000) 0.929 2.979 ( 8.034 -0.748 0.000) 8.069 3.010 ( 1.250 0.431 0.000) 1.322 3.176 ( 12.178 -1.426 0.000) 12.262 3.455 ( 1.052 -0.077 0.000) 1.055 3.775 ( 7.314 1.171 0.000) 7.407 3.812 ( 9.937 1.894 0.000) 10.116 4.098 ( -9.363 -1.690 0.000) 9.514 4.180 ( -8.182 -3.807 0.000) 9.024 5.090 ( 5.759 1.200 0.000) 5.883 5.237 ( 10.221 1.976 0.000) 10.411 5.705 ( 7.428 -0.677 0.000) 7.459 5.735 ( -10.672 -1.784 0.000) 10.820 5.865 ( -8.198 -4.976 0.000) 9.590 5.952 ( 10.579 -3.194 0.000) 11.051======================= Grid point 22 (16/86) =======================q-point: (-0.25 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.395 ( -6.442 6.246 0.000) 8.972 0.518 ( -8.356 -0.065 0.000) 8.356 0.784 ( -7.078 1.213 0.000) 7.182 0.808 ( -15.048 1.614 0.000) 15.134 0.939 ( -1.156 0.901 0.000) 1.466 1.044 ( -18.234 0.654 0.000) 18.246 1.097 ( -10.327 1.038 0.000) 10.379 1.381 ( -2.262 -0.315 0.000) 2.284 1.472 ( 0.847 0.238 0.000) 0.880 1.518 ( -4.618 -1.129 0.000) 4.754 1.523 ( -3.372 -0.454 0.000) 3.403 1.684 ( -1.992 -0.305 0.000) 2.016 1.704 ( -1.418 -0.442 0.000) 1.486 1.766 ( -2.370 0.086 0.000) 2.372 1.789 ( -6.761 -0.107 0.000) 6.762 1.833 ( -2.839 -0.781 0.000) 2.944 1.861 ( 1.066 -1.069 0.000) 1.510 2.061 ( -8.845 -0.110 0.000) 8.846 2.100 ( 2.327 0.628 0.000) 2.410 2.132 ( 2.283 0.465 0.000) 2.330 2.254 ( -0.895 -0.471 0.000) 1.012 2.368 ( -4.019 -0.577 0.000) 4.060 2.418 ( 0.972 0.644 0.000) 1.166 2.571 ( -1.301 -0.474 0.000) 1.384 2.619 ( -4.884 0.239 0.000) 4.890 2.662 ( 2.417 -0.920 0.000) 2.586 2.809 ( -0.076 -0.453 0.000) 0.459 2.836 ( 4.099 -0.783 0.000) 4.173 3.034 ( 1.545 0.345 0.000) 1.583 3.134 ( 7.477 -0.388 0.000) 7.487 3.426 ( 13.176 -1.979 0.000) 13.324 3.471 ( 0.712 0.084 0.000) 0.717 3.741 ( -12.604 -1.927 0.000) 12.750 3.890 ( -5.320 -5.338 0.000) 7.537 4.058 ( 6.521 2.934 0.000) 7.150 4.118 ( 3.139 1.279 0.000) 3.389 5.171 ( 3.474 1.076 0.000) 3.637 5.386 ( 5.260 1.405 0.000) 5.444 5.478 ( -15.212 -2.095 0.000) 15.356 5.741 ( -8.092 -8.760 0.000) 11.926 5.909 ( 10.722 -0.170 0.000) 10.723 6.233 ( 15.746 -5.212 0.000) 16.586======================= Grid point 23 (17/86) =======================q-point: (-0.17 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.248 ( -4.285 9.475 0.000) 10.398 0.323 ( -12.933 1.236 0.000) 12.992 0.514 ( -21.935 2.246 0.000) 22.050 0.564 ( -8.280 0.483 0.000) 8.294 0.782 ( -5.304 2.324 0.000) 5.791 0.904 ( -9.249 1.110 0.000) 9.316 0.974 ( 5.032 0.425 0.000) 5.050 1.280 ( -8.156 -0.434 0.000) 8.167 1.443 ( -2.950 -1.330 0.000) 3.235 1.496 ( 1.229 -0.232 0.000) 1.251 1.518 ( 2.453 0.670 0.000) 2.543 1.578 ( -7.413 0.206 0.000) 7.416 1.687 ( -4.863 0.150 0.000) 4.866 1.702 ( 2.400 -0.385 0.000) 2.431 1.772 ( -2.390 0.012 0.000) 2.390 1.774 ( 1.208 -0.751 0.000) 1.422 1.902 ( -5.973 -0.241 0.000) 5.977 1.911 ( 0.709 -1.151 0.000) 1.352 2.158 ( -0.121 -0.054 0.000) 0.132 2.180 ( 5.679 0.460 0.000) 5.697 2.252 ( -0.395 -1.194 0.000) 1.257 2.323 ( 0.127 -0.720 0.000) 0.732 2.430 ( 0.613 0.438 0.000) 0.753 2.507 ( -6.343 0.125 0.000) 6.344 2.528 ( -3.572 -0.559 0.000) 3.615 2.706 ( 1.516 -1.030 0.000) 1.833 2.809 ( -0.149 -0.607 0.000) 0.625 2.911 ( 2.959 -0.588 0.000) 3.017 3.065 ( 2.018 0.355 0.000) 2.049 3.250 ( 4.333 -0.176 0.000) 4.337 3.462 ( -12.462 -0.797 0.000) 12.488 3.485 ( -1.650 0.260 0.000) 1.670 3.690 ( 12.332 -3.420 0.000) 12.797 3.729 ( -17.802 -15.251 0.000) 23.442 4.166 ( 5.651 3.263 0.000) 6.526 4.213 ( 6.681 5.197 0.000) 8.464 5.178 ( -10.350 -1.393 0.000) 10.443 5.231 ( -2.471 1.311 0.000) 2.797 5.351 ( -13.342 -10.742 0.000) 17.129 5.706 ( 0.205 -4.582 0.000) 4.587 6.083 ( 6.989 0.117 0.000) 6.990 6.556 ( 13.082 -6.459 0.000) 14.590======================= Grid point 24 (18/86) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.078 ( -0.000 6.495 0.000) 6.495 0.082 ( -0.000 6.918 0.000) 6.918 0.156 ( -0.000 13.325 0.000) 13.325 0.492 ( 0.000 -0.323 0.000) 0.323 0.729 ( -0.000 2.105 0.000) 2.105 0.796 ( -0.000 0.790 0.000) 0.790 1.098 ( 0.000 -0.073 0.000) 0.073 1.124 ( -0.000 0.025 0.000) 0.025 1.425 ( 0.000 -0.991 0.000) 0.991 1.500 ( -0.000 0.187 0.000) 0.187 1.512 ( 0.000 -0.426 0.000) 0.426 1.563 ( -0.000 1.222 0.000) 1.222 1.614 ( 0.000 -0.087 0.000) 0.087 1.741 ( 0.000 -0.877 0.000) 0.877 1.748 ( -0.000 0.004 0.000) 0.004 1.792 ( 0.000 -0.534 0.000) 0.534 1.835 ( 0.000 -0.029 0.000) 0.029 1.930 ( 0.000 -0.896 0.000) 0.896 2.146 ( 0.000 -0.491 0.000) 0.491 2.217 ( 0.000 -0.487 0.000) 0.487 2.258 ( -0.000 0.187 0.000) 0.187 2.366 ( 0.000 -1.045 0.000) 1.045 2.421 ( -0.000 0.008 0.000) 0.008 2.435 ( -0.000 0.371 0.000) 0.371 2.469 ( 0.000 -0.117 0.000) 0.117 2.727 ( 0.000 -0.797 0.000) 0.797 2.812 ( 0.000 -0.339 0.000) 0.339 2.944 ( 0.000 -0.395 0.000) 0.395 3.099 ( -0.000 0.049 0.000) 0.049 3.293 ( 0.000 -0.088 0.000) 0.088 3.297 ( -0.000 0.164 0.000) 0.164 3.299 ( -0.000 0.412 0.000) 0.412 3.486 ( -0.000 0.198 0.000) 0.198 3.856 ( 0.000 -3.925 0.000) 3.925 4.208 ( -0.000 2.710 0.000) 2.710 4.301 ( -0.000 0.901 0.000) 0.901 5.026 ( 0.000 -0.000 0.000) 0.000 5.027 ( 0.000 -0.005 0.000) 0.005 5.229 ( -0.000 0.967 0.000) 0.967 5.736 ( 0.000 -0.229 0.000) 0.229 6.151 ( -0.000 0.164 0.000) 0.164 6.734 ( 0.000 -5.795 0.000) 5.795======================= Grid point 27 (19/86) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.755 ( 12.920 0.000 0.000) 12.920 0.784 ( 5.608 0.000 0.000) 5.608 1.031 ( 5.515 0.000 0.000) 5.515 1.136 ( 8.322 0.000 0.000) 8.322 1.313 ( 9.961 0.000 0.000) 9.961 1.350 ( 4.005 0.000 0.000) 4.005 1.399 ( 0.947 0.000 0.000) 0.947 1.535 ( 2.703 0.000 0.000) 2.703 1.559 ( -1.040 -0.000 0.000) 1.040 1.567 ( 2.225 0.000 0.000) 2.225 1.586 ( -5.942 -0.000 0.000) 5.942 1.709 ( 3.479 0.000 0.000) 3.479 1.800 ( 8.919 0.000 0.000) 8.919 1.906 ( 3.287 0.000 0.000) 3.287 1.931 ( 4.110 0.000 0.000) 4.110 2.032 ( 3.723 0.000 0.000) 3.723 2.038 ( 4.781 0.000 0.000) 4.781 2.129 ( 4.180 0.000 0.000) 4.180 2.137 ( 2.476 0.000 0.000) 2.476 2.296 ( 2.114 0.000 0.000) 2.114 2.332 ( -3.002 -0.000 0.000) 3.002 2.356 ( 4.220 0.000 0.000) 4.220 2.471 ( 0.301 0.000 0.000) 0.301 2.555 ( -2.717 -0.000 0.000) 2.717 2.568 ( -1.024 -0.000 0.000) 1.024 2.629 ( -4.798 -0.000 0.000) 4.798 2.761 ( -2.554 -0.000 0.000) 2.554 2.772 ( -0.092 -0.000 0.000) 0.092 2.867 ( -5.340 -0.000 0.000) 5.340 2.970 ( -2.305 -0.000 0.000) 2.305 2.981 ( -9.718 -0.000 0.000) 9.718 3.433 ( -1.522 -0.000 0.000) 1.522 3.595 ( -7.357 -0.000 0.000) 7.357 3.609 ( -7.270 -0.000 0.000) 7.270 4.294 ( 6.349 0.000 0.000) 6.349 4.377 ( 5.982 0.000 0.000) 5.982 4.956 ( -5.966 -0.000 0.000) 5.966 5.036 ( -7.398 -0.000 0.000) 7.398 5.575 ( -5.511 -0.000 0.000) 5.511 5.827 ( -6.668 -0.000 0.000) 6.668 5.959 ( 8.317 0.000 0.000) 8.317 6.033 ( 3.344 0.000 0.000) 3.344======================= Grid point 28 (20/86) =======================q-point: ( 0.25 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.868 ( 3.051 -0.077 0.000) 3.052 0.995 ( 12.045 0.235 0.000) 12.047 1.103 ( 2.079 0.268 0.000) 2.096 1.282 ( 5.940 -0.295 0.000) 5.947 1.358 ( -3.926 0.110 0.000) 3.928 1.439 ( 3.653 0.096 0.000) 3.655 1.446 ( 4.001 -0.102 0.000) 4.003 1.485 ( -3.186 -0.130 0.000) 3.189 1.539 ( -0.397 -0.053 0.000) 0.400 1.571 ( -0.537 0.013 0.000) 0.537 1.594 ( 2.307 0.121 0.000) 2.310 1.729 ( -1.720 0.153 0.000) 1.727 1.949 ( 2.091 0.340 0.000) 2.118 1.957 ( 5.748 0.136 0.000) 5.750 2.012 ( 3.188 0.020 0.000) 3.188 2.087 ( 2.198 -0.053 0.000) 2.198 2.121 ( 4.030 0.185 0.000) 4.035 2.194 ( 4.427 0.356 0.000) 4.441 2.202 ( 2.689 0.059 0.000) 2.689 2.259 ( -2.982 -0.288 0.000) 2.996 2.341 ( 1.679 -0.012 0.000) 1.679 2.416 ( 1.873 -0.438 0.000) 1.923 2.474 ( -0.427 -0.132 0.000) 0.447 2.516 ( -6.478 -0.132 0.000) 6.479 2.517 ( -1.044 0.162 0.000) 1.056 2.557 ( 0.763 -0.350 0.000) 0.839 2.699 ( -7.221 0.274 0.000) 7.226 2.724 ( -0.990 -0.030 0.000) 0.990 2.781 ( -3.629 0.111 0.000) 3.630 2.896 ( 0.205 -0.015 0.000) 0.206 2.910 ( -3.668 -0.139 0.000) 3.671 3.404 ( -1.280 -0.003 0.000) 1.280 3.503 ( -2.519 -0.137 0.000) 2.523 3.512 ( -3.189 -0.079 0.000) 3.190 4.365 ( 1.496 0.262 0.000) 1.519 4.459 ( 2.610 0.349 0.000) 2.633 4.864 ( -3.444 -0.114 0.000) 3.446 4.942 ( -2.689 -0.137 0.000) 2.693 5.502 ( -2.411 0.070 0.000) 2.412 5.738 ( -2.987 0.190 0.000) 2.993 6.077 ( 4.090 0.158 0.000) 4.093 6.079 ( 1.527 0.227 0.000) 1.544======================= Grid point 29 (21/86) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.899 ( 0.240 -0.015 0.000) 0.240 1.108 ( -1.314 0.003 0.000) 1.314 1.141 ( -2.999 -0.064 0.000) 2.999 1.266 ( 1.391 0.030 0.000) 1.391 1.346 ( 1.250 -0.101 0.000) 1.254 1.461 ( 0.447 -0.136 0.000) 0.468 1.479 ( 0.113 0.170 0.000) 0.204 1.508 ( 0.303 -0.043 0.000) 0.306 1.543 ( 0.320 0.027 0.000) 0.321 1.563 ( -0.123 -0.024 0.000) 0.125 1.616 ( -0.418 0.073 0.000) 0.424 1.672 ( -1.281 0.005 0.000) 1.281 1.959 ( -0.771 -0.012 0.000) 0.771 1.993 ( -2.121 -0.156 0.000) 2.127 2.042 ( 0.823 0.118 0.000) 0.832 2.119 ( 0.683 0.157 0.000) 0.701 2.153 ( -1.928 -0.111 0.000) 1.931 2.223 ( -0.465 0.004 0.000) 0.465 2.234 ( 1.082 0.472 0.000) 1.181 2.260 ( -1.685 -0.546 0.000) 1.771 2.364 ( 0.235 0.156 0.000) 0.282 2.437 ( 1.262 -0.061 0.000) 1.263 2.456 ( 2.767 -0.090 0.000) 2.768 2.463 ( 0.353 -0.078 0.000) 0.362 2.510 ( 0.134 0.375 0.000) 0.398 2.589 ( 0.602 -0.276 0.000) 0.662 2.599 ( -1.222 0.002 0.000) 1.222 2.718 ( 0.061 -0.006 0.000) 0.061 2.739 ( -0.563 -0.004 0.000) 0.563 2.871 ( 0.810 0.094 0.000) 0.816 2.907 ( 0.121 0.001 0.000) 0.121 3.392 ( -0.029 -0.051 0.000) 0.059 3.483 ( 0.270 0.062 0.000) 0.277 3.488 ( 0.515 -0.013 0.000) 0.515 4.364 ( -1.084 -0.003 0.000) 1.084 4.469 ( -1.461 -0.029 0.000) 1.461 4.835 ( 0.438 0.001 0.000) 0.438 4.924 ( 0.498 0.002 0.000) 0.498 5.477 ( -0.270 0.001 0.000) 0.270 5.704 ( -0.685 0.001 0.000) 0.685 6.087 ( -0.710 0.022 0.000) 0.710 6.110 ( -0.599 0.000 0.000) 0.599======================= Grid point 30 (22/86) =======================q-point: (-0.58 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.879 ( -2.341 0.212 0.000) 2.351 0.957 ( -11.799 -0.800 0.000) 11.826 1.063 ( -3.471 -0.824 0.000) 3.568 1.327 ( -4.621 0.948 0.000) 4.717 1.347 ( 2.394 -0.109 0.000) 2.396 1.425 ( -4.273 -0.258 0.000) 4.281 1.447 ( -2.886 -0.218 0.000) 2.894 1.510 ( 3.532 0.478 0.000) 3.564 1.547 ( 0.370 0.182 0.000) 0.413 1.566 ( 0.196 -0.165 0.000) 0.256 1.579 ( -2.958 -0.178 0.000) 2.963 1.706 ( 1.494 -0.465 0.000) 1.565 1.907 ( -6.558 -0.793 0.000) 6.606 1.929 ( -2.517 -0.596 0.000) 2.587 2.020 ( -4.742 0.495 0.000) 4.768 2.088 ( -4.251 -0.876 0.000) 4.340 2.099 ( -2.322 0.306 0.000) 2.343 2.159 ( -3.642 -0.540 0.000) 3.681 2.195 ( -2.133 -0.135 0.000) 2.138 2.279 ( 2.296 0.167 0.000) 2.302 2.346 ( -1.266 0.151 0.000) 1.275 2.473 ( -1.892 1.071 0.000) 2.174 2.488 ( 0.969 0.202 0.000) 0.990 2.532 ( 2.182 0.697 0.000) 2.290 2.536 ( 6.667 0.390 0.000) 6.679 2.569 ( -1.292 -0.306 0.000) 1.327 2.662 ( 5.981 -0.672 0.000) 6.019 2.731 ( 1.776 0.200 0.000) 1.788 2.762 ( 2.721 -0.432 0.000) 2.756 2.897 ( -0.562 0.019 0.000) 0.562 2.934 ( 4.452 0.513 0.000) 4.482 3.401 ( 0.931 -0.121 0.000) 0.939 3.524 ( 3.844 0.437 0.000) 3.869 3.527 ( 4.463 0.347 0.000) 4.477 4.325 ( -3.524 -0.792 0.000) 3.611 4.406 ( -5.349 -1.052 0.000) 5.451 4.880 ( 4.350 0.316 0.000) 4.362 4.961 ( 3.842 0.374 0.000) 3.860 5.492 ( 1.890 -0.188 0.000) 1.899 5.712 ( 1.499 -0.480 0.000) 1.574 6.050 ( -3.442 -0.514 0.000) 3.480 6.055 ( -5.320 -0.425 0.000) 5.337======================= Grid point 31 (23/86) =======================q-point: (-0.50 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.752 ( -9.680 -0.052 0.000) 9.681 0.803 ( -5.463 0.572 0.000) 5.493 0.992 ( -4.536 -1.078 0.000) 4.662 1.174 ( -8.792 0.968 0.000) 8.846 1.332 ( -3.640 -0.384 0.000) 3.660 1.345 ( -7.977 0.801 0.000) 8.017 1.398 ( -0.455 -0.042 0.000) 0.457 1.519 ( -3.109 -0.554 0.000) 3.158 1.554 ( -0.041 -0.063 0.000) 0.075 1.557 ( -2.229 -0.436 0.000) 2.271 1.598 ( 5.703 0.488 0.000) 5.724 1.684 ( -3.771 -0.682 0.000) 3.833 1.765 ( -7.928 -0.848 0.000) 7.974 1.875 ( -4.019 -1.035 0.000) 4.151 1.900 ( -5.697 -0.746 0.000) 5.746 2.015 ( -4.120 -0.701 0.000) 4.179 2.040 ( -3.683 0.321 0.000) 3.697 2.128 ( -1.472 -0.105 0.000) 1.476 2.149 ( -2.473 0.497 0.000) 2.522 2.289 ( -2.143 -0.167 0.000) 2.149 2.358 ( 3.048 0.593 0.000) 3.105 2.389 ( -5.331 0.770 0.000) 5.386 2.476 ( -1.952 0.344 0.000) 1.982 2.551 ( 1.520 0.316 0.000) 1.553 2.583 ( 1.033 -0.350 0.000) 1.091 2.648 ( 4.710 0.650 0.000) 4.755 2.746 ( 0.888 -0.931 0.000) 1.287 2.776 ( 2.455 0.491 0.000) 2.503 2.835 ( 4.997 -0.714 0.000) 5.047 2.954 ( 7.850 -0.756 0.000) 7.886 2.992 ( 1.920 0.566 0.000) 2.002 3.427 ( 1.527 -0.188 0.000) 1.539 3.637 ( 8.405 1.222 0.000) 8.494 3.651 ( 9.126 1.202 0.000) 9.205 4.230 ( -7.449 -1.799 0.000) 7.663 4.284 ( -8.431 -2.541 0.000) 8.805 4.986 ( 6.748 0.797 0.000) 6.795 5.076 ( 8.706 1.028 0.000) 8.767 5.559 ( 5.206 -0.436 0.000) 5.225 5.772 ( 4.530 -1.346 0.000) 4.726 5.917 ( -9.596 -1.094 0.000) 9.658 5.959 ( -6.871 -1.750 0.000) 7.090======================= Grid point 32 (24/86) =======================q-point: (-0.42 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.595 ( -6.309 2.818 0.000) 6.910 0.673 ( -7.645 0.566 0.000) 7.666 0.905 ( -4.956 0.003 0.000) 4.956 1.021 ( -6.417 0.802 0.000) 6.467 1.128 ( -13.525 1.757 0.000) 13.639 1.235 ( -6.399 -0.096 0.000) 6.400 1.395 ( -0.069 0.178 0.000) 0.190 1.397 ( -14.548 -0.336 0.000) 14.552 1.476 ( -1.374 -0.310 0.000) 1.408 1.553 ( -0.779 -0.366 0.000) 0.861 1.599 ( -5.214 -0.891 0.000) 5.289 1.689 ( -0.555 -0.636 0.000) 0.844 1.712 ( 5.983 -0.091 0.000) 5.983 1.774 ( -7.057 -1.144 0.000) 7.149 1.833 ( -2.667 -1.328 0.000) 2.979 1.931 ( -4.957 -0.360 0.000) 4.970 1.942 ( -6.882 0.264 0.000) 6.887 2.097 ( -1.136 0.220 0.000) 1.157 2.117 ( -0.008 0.858 0.000) 0.858 2.212 ( -6.272 -0.138 0.000) 6.274 2.294 ( -3.763 0.244 0.000) 3.771 2.406 ( 1.936 0.774 0.000) 2.085 2.428 ( -3.261 -0.496 0.000) 3.298 2.574 ( 0.335 -0.284 0.000) 0.439 2.605 ( 1.605 -0.628 0.000) 1.723 2.682 ( -0.708 0.480 0.000) 0.855 2.761 ( 1.633 -0.852 0.000) 1.842 2.803 ( 0.572 0.131 0.000) 0.587 2.970 ( 8.222 -0.778 0.000) 8.259 3.014 ( 1.126 0.380 0.000) 1.188 3.159 ( 11.920 -1.428 0.000) 12.005 3.454 ( 1.168 -0.066 0.000) 1.170 3.789 ( 6.228 1.277 0.000) 6.357 3.835 ( 9.586 2.067 0.000) 9.806 4.078 ( -8.054 -1.713 0.000) 8.234 4.134 ( -8.195 -3.992 0.000) 9.116 5.104 ( 5.862 1.204 0.000) 5.984 5.260 ( 10.806 2.005 0.000) 10.990 5.697 ( 2.764 -0.810 0.000) 2.881 5.715 ( -6.296 -1.591 0.000) 6.494 5.810 ( -10.358 -4.375 0.000) 11.244 5.915 ( 9.392 -3.058 0.000) 9.878======================= Grid point 33 (25/86) =======================q-point: (-0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.472 ( -3.963 6.787 0.000) 7.859 0.518 ( -8.404 0.159 0.000) 8.406 0.800 ( -6.266 1.637 0.000) 6.476 0.830 ( -14.821 2.133 0.000) 14.974 0.949 ( -1.460 0.740 0.000) 1.637 1.053 ( -16.858 0.909 0.000) 16.883 1.108 ( -10.120 0.734 0.000) 10.146 1.378 ( -2.647 -0.231 0.000) 2.657 1.475 ( 1.074 0.203 0.000) 1.093 1.504 ( -5.232 -1.253 0.000) 5.380 1.517 ( -2.996 -0.623 0.000) 3.060 1.679 ( -1.785 -0.541 0.000) 1.865 1.698 ( -0.856 -0.550 0.000) 1.018 1.767 ( -2.699 0.012 0.000) 2.699 1.788 ( -7.446 -0.034 0.000) 7.446 1.820 ( 0.209 -1.364 0.000) 1.380 1.850 ( -1.635 -0.729 0.000) 1.791 2.060 ( -8.844 -0.120 0.000) 8.845 2.108 ( 2.494 0.652 0.000) 2.578 2.136 ( 1.949 0.263 0.000) 1.967 2.248 ( -1.480 -0.466 0.000) 1.552 2.359 ( -4.187 -1.055 0.000) 4.318 2.426 ( 0.891 0.726 0.000) 1.149 2.565 ( -1.505 -0.537 0.000) 1.598 2.622 ( -4.976 0.256 0.000) 4.982 2.649 ( 2.072 -1.301 0.000) 2.447 2.804 ( -0.338 -0.422 0.000) 0.541 2.827 ( 4.142 -0.855 0.000) 4.230 3.038 ( 1.541 0.312 0.000) 1.572 3.129 ( 7.610 -0.514 0.000) 7.628 3.402 ( 12.448 -2.147 0.000) 12.631 3.472 ( 0.806 0.117 0.000) 0.815 3.718 ( -12.898 -1.989 0.000) 13.051 3.830 ( -10.698 -4.831 0.000) 11.738 4.091 ( 7.375 2.638 0.000) 7.833 4.134 ( 7.544 1.588 0.000) 7.709 5.185 ( 3.379 1.268 0.000) 3.609 5.404 ( 2.418 1.698 0.000) 2.955 5.452 ( -15.047 -2.316 0.000) 15.224 5.646 ( -7.809 -7.396 0.000) 10.756 5.906 ( 10.952 -0.197 0.000) 10.953 6.169 ( 14.124 -5.626 0.000) 15.203======================= Grid point 34 (26/86) =======================q-point: (-0.25 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.338 ( -11.047 1.221 0.000) 11.114 0.359 ( -3.524 9.425 0.000) 10.062 0.546 ( -19.350 3.279 0.000) 19.626 0.575 ( -9.175 1.417 0.000) 9.284 0.815 ( -4.459 3.205 0.000) 5.491 0.920 ( -9.111 1.446 0.000) 9.225 0.979 ( 4.727 0.413 0.000) 4.745 1.274 ( -8.006 -0.544 0.000) 8.024 1.424 ( -3.143 -1.934 0.000) 3.690 1.495 ( 1.006 0.035 0.000) 1.007 1.524 ( 2.916 0.367 0.000) 2.939 1.581 ( -7.327 0.294 0.000) 7.333 1.689 ( -4.746 0.058 0.000) 4.746 1.695 ( 1.986 -0.724 0.000) 2.114 1.764 ( 1.116 -0.998 0.000) 1.497 1.773 ( -2.328 0.068 0.000) 2.329 1.890 ( 1.061 -1.738 0.000) 2.036 1.903 ( -6.307 -0.238 0.000) 6.311 2.155 ( -0.735 -0.414 0.000) 0.844 2.187 ( 5.540 0.655 0.000) 5.579 2.237 ( -0.943 -1.384 0.000) 1.674 2.311 ( -0.388 -1.384 0.000) 1.437 2.436 ( 0.535 0.568 0.000) 0.781 2.509 ( -6.371 0.137 0.000) 6.372 2.521 ( -3.528 -0.708 0.000) 3.598 2.691 ( 1.359 -1.547 0.000) 2.059 2.801 ( -0.118 -0.653 0.000) 0.664 2.903 ( 3.009 -0.757 0.000) 3.103 3.069 ( 1.974 0.314 0.000) 1.999 3.247 ( 4.395 -0.295 0.000) 4.405 3.453 ( -12.132 -0.731 0.000) 12.154 3.487 ( -0.866 0.093 0.000) 0.870 3.589 ( -18.932 -8.976 0.000) 20.952 3.645 ( 10.729 -4.122 0.000) 11.493 4.206 ( 5.866 3.422 0.000) 6.792 4.265 ( 6.550 4.168 0.000) 7.764 5.164 ( -10.995 -1.112 0.000) 11.051 5.244 ( -0.763 0.997 0.000) 1.255 5.250 ( -16.513 -6.471 0.000) 17.736 5.674 ( 4.350 -1.500 0.000) 4.601 6.085 ( 7.138 0.155 0.000) 7.140 6.468 ( 11.700 -8.283 0.000) 14.335======================= Grid point 35 (27/86) =======================q-point: (-0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.147 ( -0.000 5.467 0.000) 5.467 0.158 ( -0.000 6.233 0.000) 6.233 0.306 ( -0.000 12.498 0.000) 12.498 0.490 ( -0.000 0.019 0.000) 0.019 0.763 ( -0.000 3.650 0.000) 3.650 0.809 ( -0.000 1.360 0.000) 1.360 1.097 ( 0.000 -0.127 0.000) 0.127 1.124 ( 0.000 -0.031 0.000) 0.031 1.408 ( 0.000 -1.849 0.000) 1.849 1.503 ( -0.000 0.333 0.000) 0.333 1.509 ( 0.000 -0.154 0.000) 0.154 1.578 ( -0.000 1.224 0.000) 1.224 1.613 ( 0.000 -0.151 0.000) 0.151 1.728 ( 0.000 -1.303 0.000) 1.303 1.748 ( -0.000 0.006 0.000) 0.006 1.783 ( 0.000 -0.953 0.000) 0.953 1.835 ( 0.000 -0.058 0.000) 0.058 1.915 ( 0.000 -1.600 0.000) 1.600 2.138 ( 0.000 -0.864 0.000) 0.864 2.209 ( 0.000 -0.847 0.000) 0.847 2.262 ( -0.000 0.419 0.000) 0.419 2.349 ( 0.000 -1.849 0.000) 1.849 2.421 ( -0.000 0.015 0.000) 0.015 2.440 ( -0.000 0.554 0.000) 0.554 2.467 ( 0.000 -0.194 0.000) 0.194 2.713 ( 0.000 -1.448 0.000) 1.448 2.806 ( 0.000 -0.506 0.000) 0.506 2.937 ( 0.000 -0.654 0.000) 0.654 3.099 ( 0.000 -0.013 0.000) 0.013 3.291 ( 0.000 -0.186 0.000) 0.186 3.300 ( -0.000 0.378 0.000) 0.378 3.305 ( -0.000 0.609 0.000) 0.609 3.489 ( -0.000 0.307 0.000) 0.307 3.797 ( 0.000 -5.893 0.000) 5.893 4.248 ( -0.000 3.811 0.000) 3.811 4.318 ( -0.000 2.262 0.000) 2.262 5.026 ( 0.000 -0.000 0.000) 0.000 5.027 ( 0.000 -0.009 0.000) 0.009 5.243 ( -0.000 1.340 0.000) 1.340 5.732 ( 0.000 -0.474 0.000) 0.474 6.154 ( -0.000 0.271 0.000) 0.271 6.644 ( 0.000 -9.231 0.000) 9.231======================= Grid point 40 (28/86) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.899 ( 0.277 0.000 0.000) 0.277 1.108 ( -1.518 -0.000 0.000) 1.518 1.141 ( -3.455 -0.000 0.000) 3.455 1.267 ( 1.600 0.000 0.000) 1.600 1.346 ( 1.435 0.000 0.000) 1.435 1.461 ( 0.508 0.000 0.000) 0.508 1.480 ( 0.136 0.000 0.000) 0.136 1.508 ( 0.355 0.000 0.000) 0.355 1.543 ( 0.373 0.000 0.000) 0.373 1.563 ( -0.146 -0.000 0.000) 0.146 1.617 ( -0.461 -0.000 0.000) 0.461 1.672 ( -1.494 -0.000 0.000) 1.494 1.959 ( -0.886 -0.000 0.000) 0.886 1.992 ( -2.426 -0.000 0.000) 2.426 2.043 ( 0.962 0.000 0.000) 0.962 2.120 ( 0.764 0.000 0.000) 0.764 2.153 ( -2.209 -0.000 0.000) 2.209 2.223 ( -0.539 -0.000 0.000) 0.539 2.237 ( 1.704 0.000 0.000) 1.704 2.256 ( -2.402 -0.000 0.000) 2.402 2.365 ( 0.229 0.000 0.000) 0.229 2.436 ( 1.475 0.000 0.000) 1.475 2.455 ( 3.292 0.000 0.000) 3.292 2.463 ( 0.284 0.000 0.000) 0.284 2.513 ( 0.151 0.000 0.000) 0.151 2.588 ( 0.731 0.000 0.000) 0.731 2.599 ( -1.412 -0.000 0.000) 1.412 2.718 ( 0.071 0.000 0.000) 0.071 2.739 ( -0.650 -0.000 0.000) 0.650 2.872 ( 0.930 0.000 0.000) 0.930 2.907 ( 0.140 0.000 0.000) 0.140 3.392 ( -0.033 -0.000 0.000) 0.033 3.483 ( 0.302 0.000 0.000) 0.302 3.487 ( 0.604 0.000 0.000) 0.604 4.364 ( -1.252 -0.000 0.000) 1.252 4.468 ( -1.687 -0.000 0.000) 1.687 4.835 ( 0.506 0.000 0.000) 0.506 4.924 ( 0.574 0.000 0.000) 0.574 5.477 ( -0.312 -0.000 0.000) 0.312 5.704 ( -0.791 -0.000 0.000) 0.791 6.087 ( -0.820 -0.000 0.000) 0.820 6.110 ( -0.692 -0.000 0.000) 0.692======================= Grid point 41 (29/86) =======================q-point: (-0.67 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.881 ( -2.210 0.078 0.000) 2.212 0.950 ( -11.772 -0.300 0.000) 11.776 1.056 ( -3.716 -0.308 0.000) 3.729 1.335 ( -4.233 0.360 0.000) 4.248 1.346 ( 2.216 -0.030 0.000) 2.216 1.423 ( -4.579 -0.089 0.000) 4.580 1.445 ( -2.717 -0.108 0.000) 2.719 1.513 ( 3.570 0.162 0.000) 3.574 1.548 ( 0.342 0.077 0.000) 0.350 1.565 ( 0.122 -0.076 0.000) 0.144 1.578 ( -3.010 -0.044 0.000) 3.010 1.702 ( 1.447 -0.177 0.000) 1.458 1.901 ( -6.688 -0.290 0.000) 6.694 1.924 ( -2.592 -0.221 0.000) 2.601 2.025 ( -5.113 0.273 0.000) 5.120 2.080 ( -4.303 -0.406 0.000) 4.322 2.101 ( -2.325 0.122 0.000) 2.328 2.154 ( -3.446 -0.187 0.000) 3.451 2.194 ( -2.062 -0.050 0.000) 2.062 2.280 ( 2.246 0.047 0.000) 2.247 2.348 ( -1.195 0.059 0.000) 1.197 2.482 ( -2.048 0.536 0.000) 2.117 2.489 ( 1.167 -0.069 0.000) 1.169 2.538 ( 2.896 0.328 0.000) 2.915 2.539 ( 6.731 0.147 0.000) 6.732 2.565 ( -1.911 -0.205 0.000) 1.922 2.656 ( 5.797 -0.242 0.000) 5.802 2.733 ( 1.952 0.080 0.000) 1.954 2.759 ( 2.549 -0.167 0.000) 2.554 2.897 ( -0.627 0.007 0.000) 0.627 2.938 ( 4.520 0.191 0.000) 4.524 3.400 ( 0.891 -0.051 0.000) 0.892 3.527 ( 4.056 0.166 0.000) 4.060 3.529 ( 4.686 0.133 0.000) 4.687 4.319 ( -3.872 -0.295 0.000) 3.883 4.398 ( -5.782 -0.390 0.000) 5.795 4.883 ( 4.491 0.116 0.000) 4.492 4.964 ( 4.019 0.137 0.000) 4.021 5.491 ( 1.809 -0.069 0.000) 1.811 5.708 ( 1.286 -0.174 0.000) 1.298 6.046 ( -3.713 -0.182 0.000) 3.717 6.051 ( -5.507 -0.155 0.000) 5.509======================= Grid point 42 (30/86) =======================q-point: (-0.58 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.752 ( -8.738 -0.007 0.000) 8.738 0.809 ( -5.351 0.354 0.000) 5.363 0.982 ( -4.257 -0.646 0.000) 4.305 1.183 ( -9.008 0.551 0.000) 9.025 1.328 ( -3.619 -0.198 0.000) 3.624 1.352 ( -7.423 0.488 0.000) 7.439 1.397 ( -0.163 -0.057 0.000) 0.172 1.514 ( -3.161 -0.343 0.000) 3.179 1.552 ( -2.724 -0.293 0.000) 2.740 1.554 ( 0.137 -0.036 0.000) 0.141 1.603 ( 5.450 0.315 0.000) 5.459 1.678 ( -3.866 -0.412 0.000) 3.888 1.757 ( -7.719 -0.480 0.000) 7.734 1.865 ( -4.209 -0.648 0.000) 4.259 1.893 ( -6.145 -0.419 0.000) 6.159 2.008 ( -3.895 -0.433 0.000) 3.919 2.043 ( -3.705 0.216 0.000) 3.711 2.127 ( -1.301 -0.021 0.000) 1.301 2.153 ( -2.044 0.287 0.000) 2.064 2.288 ( -2.149 -0.098 0.000) 2.151 2.363 ( 3.107 0.327 0.000) 3.125 2.396 ( -5.653 0.415 0.000) 5.668 2.480 ( -2.216 0.251 0.000) 2.230 2.555 ( 1.173 0.355 0.000) 1.226 2.578 ( 0.991 -0.438 0.000) 1.083 2.654 ( 4.846 0.467 0.000) 4.868 2.736 ( 0.939 -0.661 0.000) 1.148 2.781 ( 2.385 0.293 0.000) 2.403 2.829 ( 4.912 -0.386 0.000) 4.927 2.947 ( 7.371 -0.446 0.000) 7.384 2.998 ( 1.791 0.311 0.000) 1.818 3.425 ( 1.559 -0.113 0.000) 1.563 3.649 ( 8.769 0.752 0.000) 8.801 3.662 ( 9.609 0.729 0.000) 9.637 4.213 ( -7.769 -1.087 0.000) 7.845 4.260 ( -9.116 -1.500 0.000) 9.239 4.994 ( 6.942 0.462 0.000) 6.957 5.085 ( 9.023 0.592 0.000) 9.043 5.555 ( 5.135 -0.251 0.000) 5.141 5.760 ( 4.079 -0.753 0.000) 4.148 5.907 ( -9.894 -0.627 0.000) 9.914 5.943 ( -7.588 -0.962 0.000) 7.648======================= Grid point 43 (31/86) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.625 ( -4.279 2.269 0.000) 4.843 0.679 ( -7.741 0.535 0.000) 7.760 0.905 ( -4.034 0.037 0.000) 4.034 1.029 ( -6.475 0.539 0.000) 6.497 1.146 ( -13.319 1.296 0.000) 13.382 1.234 ( -6.065 -0.077 0.000) 6.066 1.392 ( -14.304 -0.441 0.000) 14.311 1.397 ( -0.059 0.200 0.000) 0.209 1.473 ( -1.101 -0.283 0.000) 1.136 1.550 ( -0.937 -0.227 0.000) 0.965 1.589 ( -5.244 -0.703 0.000) 5.291 1.682 ( -0.560 -0.454 0.000) 0.721 1.711 ( 5.618 -0.147 0.000) 5.620 1.761 ( -6.899 -0.986 0.000) 6.969 1.820 ( -2.716 -0.881 0.000) 2.856 1.927 ( -4.793 -0.294 0.000) 4.802 1.945 ( -6.930 0.232 0.000) 6.934 2.100 ( -0.925 0.184 0.000) 0.943 2.126 ( -0.239 0.660 0.000) 0.702 2.210 ( -6.261 -0.117 0.000) 6.262 2.296 ( -4.113 0.093 0.000) 4.114 2.414 ( 1.955 0.561 0.000) 2.034 2.423 ( -3.739 -0.311 0.000) 3.752 2.571 ( 0.168 -0.218 0.000) 0.276 2.598 ( 1.206 -0.602 0.000) 1.348 2.688 ( -0.926 0.464 0.000) 1.036 2.751 ( 1.688 -0.735 0.000) 1.841 2.804 ( 0.276 0.095 0.000) 0.292 2.962 ( 8.345 -0.584 0.000) 8.365 3.018 ( 1.009 0.243 0.000) 1.038 3.144 ( 11.733 -1.048 0.000) 11.780 3.453 ( 1.276 -0.042 0.000) 1.277 3.803 ( 5.005 1.003 0.000) 5.105 3.858 ( 9.264 1.765 0.000) 9.431 4.061 ( -6.642 -1.223 0.000) 6.754 4.092 ( -8.059 -3.216 0.000) 8.677 5.117 ( 5.951 0.886 0.000) 6.017 5.281 ( 11.401 1.498 0.000) 11.499 5.687 ( -7.726 -0.875 0.000) 7.775 5.700 ( 3.974 -0.848 0.000) 4.064 5.767 ( -11.976 -2.899 0.000) 12.322 5.884 ( 8.459 -2.150 0.000) 8.728======================= Grid point 44 (32/86) =======================q-point: (-0.42 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.521 ( -8.522 0.352 0.000) 8.529 0.547 ( -1.856 6.024 0.000) 6.304 0.819 ( -5.513 1.519 0.000) 5.718 0.855 ( -14.543 2.149 0.000) 14.701 0.955 ( -1.681 0.314 0.000) 1.710 1.064 ( -16.074 0.863 0.000) 16.097 1.113 ( -9.335 0.163 0.000) 9.336 1.376 ( -3.086 -0.142 0.000) 3.089 1.477 ( 1.365 0.151 0.000) 1.373 1.491 ( -5.914 -1.039 0.000) 6.005 1.510 ( -2.658 -0.605 0.000) 2.726 1.672 ( -1.552 -0.621 0.000) 1.671 1.691 ( -0.425 -0.543 0.000) 0.690 1.766 ( -3.285 -0.233 0.000) 3.293 1.788 ( -8.000 0.052 0.000) 8.000 1.804 ( 2.451 -1.205 0.000) 2.731 1.844 ( -3.302 -0.415 0.000) 3.328 2.058 ( -8.953 -0.098 0.000) 8.954 2.115 ( 2.743 0.497 0.000) 2.788 2.138 ( 1.482 0.095 0.000) 1.485 2.243 ( -1.905 -0.355 0.000) 1.938 2.345 ( -4.620 -1.226 0.000) 4.780 2.434 ( 0.802 0.616 0.000) 1.012 2.559 ( -1.672 -0.467 0.000) 1.736 2.625 ( -5.090 0.204 0.000) 5.094 2.633 ( 1.742 -1.312 0.000) 2.181 2.799 ( -0.556 -0.296 0.000) 0.629 2.817 ( 4.208 -0.697 0.000) 4.265 3.041 ( 1.504 0.195 0.000) 1.516 3.123 ( 7.737 -0.504 0.000) 7.753 3.379 ( 11.863 -1.739 0.000) 11.990 3.474 ( 0.907 0.119 0.000) 0.915 3.697 ( -13.066 -1.579 0.000) 13.161 3.782 ( -13.447 -3.380 0.000) 13.865 4.115 ( 7.813 1.509 0.000) 7.958 4.155 ( 10.584 1.879 0.000) 10.749 5.199 ( 3.361 1.147 0.000) 3.551 5.424 ( -1.951 1.763 0.000) 2.630 5.427 ( -14.952 -1.961 0.000) 15.080 5.573 ( -4.502 -5.182 0.000) 6.864 5.904 ( 11.189 -0.165 0.000) 11.190 6.109 ( 12.686 -4.543 0.000) 13.475======================= Grid point 45 (33/86) =======================q-point: (-0.33 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.350 ( -9.529 0.880 0.000) 9.570 0.460 ( -5.441 7.908 0.000) 9.599 0.586 ( -15.190 3.362 0.000) 15.558 0.596 ( -9.838 2.167 0.000) 10.074 0.853 ( -3.416 3.317 0.000) 4.761 0.936 ( -8.829 1.334 0.000) 8.929 0.982 ( 4.454 0.222 0.000) 4.459 1.267 ( -7.902 -0.539 0.000) 7.921 1.400 ( -3.441 -2.034 0.000) 3.997 1.496 ( 0.910 0.079 0.000) 0.913 1.527 ( 3.238 0.162 0.000) 3.242 1.585 ( -7.213 0.304 0.000) 7.219 1.686 ( 1.573 -0.791 0.000) 1.761 1.688 ( -4.600 -0.121 0.000) 4.601 1.752 ( 0.987 -0.990 0.000) 1.398 1.774 ( -2.299 0.147 0.000) 2.304 1.869 ( 1.490 -1.873 0.000) 2.394 1.900 ( -6.747 -0.197 0.000) 6.750 2.149 ( -1.340 -0.625 0.000) 1.479 2.195 ( 5.444 0.658 0.000) 5.483 2.221 ( -1.368 -1.244 0.000) 1.849 2.292 ( -0.632 -1.711 0.000) 1.823 2.442 ( 0.449 0.550 0.000) 0.710 2.510 ( -6.426 0.089 0.000) 6.427 2.513 ( -3.438 -0.646 0.000) 3.498 2.672 ( 1.220 -1.719 0.000) 2.108 2.795 ( -0.037 -0.472 0.000) 0.473 2.895 ( 3.062 -0.701 0.000) 3.141 3.072 ( 1.848 0.147 0.000) 1.854 3.243 ( 4.469 -0.364 0.000) 4.484 3.446 ( -11.625 -0.546 0.000) 11.638 3.486 ( -2.007 -0.513 0.000) 2.072 3.516 ( -14.620 -3.869 0.000) 15.124 3.600 ( 9.293 -3.543 0.000) 9.945 4.240 ( 5.729 2.305 0.000) 6.175 4.314 ( 6.982 4.088 0.000) 8.091 5.153 ( -11.247 -0.783 0.000) 11.274 5.196 ( -15.038 -3.154 0.000) 15.365 5.253 ( 0.501 0.658 0.000) 0.827 5.662 ( 5.512 -0.751 0.000) 5.563 6.087 ( 7.304 0.157 0.000) 7.305 6.375 ( 10.319 -7.523 0.000) 12.770======================= Grid point 46 (34/86) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.202 ( -0.000 3.866 0.000) 3.866 0.224 ( -0.000 5.125 0.000) 5.125 0.442 ( -0.000 10.881 0.000) 10.881 0.495 ( -0.000 1.034 0.000) 1.034 0.810 ( -0.000 4.248 0.000) 4.248 0.826 ( -0.000 1.561 0.000) 1.561 1.095 ( 0.000 -0.147 0.000) 0.147 1.123 ( 0.000 -0.183 0.000) 0.183 1.384 ( 0.000 -2.306 0.000) 2.306 1.507 ( -0.000 0.399 0.000) 0.399 1.509 ( -0.000 0.066 0.000) 0.066 1.589 ( -0.000 0.750 0.000) 0.750 1.611 ( 0.000 -0.173 0.000) 0.173 1.713 ( 0.000 -1.288 0.000) 1.288 1.748 ( -0.000 0.006 0.000) 0.006 1.771 ( 0.000 -1.124 0.000) 1.124 1.834 ( 0.000 -0.086 0.000) 0.086 1.895 ( 0.000 -1.923 0.000) 1.923 2.127 ( 0.000 -1.017 0.000) 1.017 2.199 ( 0.000 -0.987 0.000) 0.987 2.268 ( -0.000 0.599 0.000) 0.599 2.325 ( 0.000 -2.217 0.000) 2.217 2.421 ( -0.000 0.017 0.000) 0.017 2.447 ( -0.000 0.516 0.000) 0.516 2.464 ( 0.000 -0.211 0.000) 0.211 2.694 ( 0.000 -1.798 0.000) 1.798 2.801 ( 0.000 -0.454 0.000) 0.454 2.929 ( 0.000 -0.707 0.000) 0.707 3.098 ( 0.000 -0.157 0.000) 0.157 3.288 ( 0.000 -0.277 0.000) 0.277 3.305 ( -0.000 0.464 0.000) 0.464 3.313 ( -0.000 0.660 0.000) 0.660 3.492 ( -0.000 0.321 0.000) 0.321 3.729 ( 0.000 -5.611 0.000) 5.611 4.286 ( -0.000 2.492 0.000) 2.492 4.356 ( -0.000 4.271 0.000) 4.271 5.026 ( 0.000 -0.000 0.000) 0.000 5.027 ( 0.000 -0.010 0.000) 0.010 5.258 ( -0.000 1.159 0.000) 1.159 5.725 ( 0.000 -0.700 0.000) 0.700 6.157 ( -0.000 0.303 0.000) 0.303 6.533 ( 0.000 -9.519 0.000) 9.519======================= Grid point 53 (35/86) =======================q-point: (-0.67 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.752 ( -8.372 -0.000 0.000) 8.372 0.811 ( -5.303 -0.000 0.000) 5.303 0.978 ( -4.151 -0.000 0.000) 4.151 1.186 ( -9.097 -0.000 0.000) 9.097 1.327 ( -3.618 -0.000 0.000) 3.618 1.355 ( -7.250 -0.000 0.000) 7.250 1.397 ( 0.001 0.000 0.000) 0.001 1.512 ( -3.190 -0.000 0.000) 3.190 1.550 ( -2.795 -0.000 0.000) 2.795 1.554 ( 0.083 0.000 0.000) 0.083 1.605 ( 5.350 0.000 0.000) 5.350 1.675 ( -3.903 -0.000 0.000) 3.903 1.754 ( -7.644 -0.000 0.000) 7.644 1.861 ( -4.284 -0.000 0.000) 4.284 1.891 ( -6.318 -0.000 0.000) 6.318 2.005 ( -3.805 -0.000 0.000) 3.805 2.045 ( -3.715 -0.000 0.000) 3.715 2.127 ( -1.244 -0.000 0.000) 1.244 2.155 ( -1.883 -0.000 0.000) 1.883 2.287 ( -2.152 -0.000 0.000) 2.152 2.365 ( 3.133 0.000 0.000) 3.133 2.399 ( -5.779 -0.000 0.000) 5.779 2.481 ( -2.303 -0.000 0.000) 2.303 2.557 ( 1.019 0.000 0.000) 1.019 2.575 ( 1.003 0.000 0.000) 1.003 2.657 ( 4.945 0.000 0.000) 4.945 2.732 ( 0.898 0.000 0.000) 0.898 2.783 ( 2.352 0.000 0.000) 2.352 2.826 ( 4.895 0.000 0.000) 4.895 2.944 ( 7.189 0.000 0.000) 7.189 2.999 ( 1.742 0.000 0.000) 1.742 3.425 ( 1.573 0.000 0.000) 1.573 3.653 ( 8.914 0.000 0.000) 8.914 3.667 ( 9.796 0.000 0.000) 9.796 4.206 ( -7.896 -0.000 0.000) 7.896 4.251 ( -9.379 -0.000 0.000) 9.379 4.996 ( 7.014 0.000 0.000) 7.014 5.089 ( 9.139 0.000 0.000) 9.139 5.553 ( 5.110 0.000 0.000) 5.110 5.755 ( 3.920 0.000 0.000) 3.920 5.903 ( -10.002 -0.000 0.000) 10.002 5.938 ( -7.838 -0.000 0.000) 7.838======================= Grid point 55 (36/86) =======================q-point: (-0.58 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.644 ( -3.045 0.890 0.000) 3.173 0.684 ( -7.769 0.222 0.000) 7.772 0.906 ( -3.472 0.018 0.000) 3.472 1.033 ( -6.492 0.188 0.000) 6.495 1.156 ( -13.231 0.477 0.000) 13.240 1.234 ( -5.872 -0.031 0.000) 5.872 1.388 ( -14.228 -0.211 0.000) 14.229 1.399 ( -0.045 0.089 0.000) 0.100 1.470 ( -0.928 -0.116 0.000) 0.936 1.548 ( -1.022 -0.076 0.000) 1.025 1.583 ( -5.267 -0.269 0.000) 5.274 1.679 ( -0.562 -0.163 0.000) 0.585 1.709 ( 5.308 -0.078 0.000) 5.309 1.753 ( -6.836 -0.396 0.000) 6.847 1.813 ( -2.656 -0.298 0.000) 2.673 1.925 ( -4.699 -0.114 0.000) 4.701 1.947 ( -6.959 0.094 0.000) 6.959 2.101 ( -0.813 0.073 0.000) 0.816 2.131 ( -0.369 0.256 0.000) 0.448 2.209 ( -6.265 -0.046 0.000) 6.265 2.297 ( -4.311 0.013 0.000) 4.311 2.418 ( 1.967 0.204 0.000) 1.978 2.421 ( -4.079 -0.103 0.000) 4.080 2.570 ( -0.000 -0.078 0.000) 0.078 2.593 ( 1.042 -0.251 0.000) 1.071 2.692 ( -1.182 0.216 0.000) 1.201 2.745 ( 1.864 -0.315 0.000) 1.890 2.805 ( 0.110 0.031 0.000) 0.115 2.957 ( 8.395 -0.216 0.000) 8.398 3.020 ( 0.939 0.081 0.000) 0.942 3.136 ( 11.643 -0.384 0.000) 11.649 3.453 ( 1.341 -0.014 0.000) 1.341 3.811 ( 4.134 0.383 0.000) 4.152 3.873 ( 9.161 0.753 0.000) 9.192 4.052 ( -5.536 -0.296 0.000) 5.544 4.064 ( -8.136 -1.438 0.000) 8.262 5.124 ( 6.003 0.325 0.000) 6.012 5.293 ( 11.803 0.557 0.000) 11.816 5.679 ( -13.135 -0.384 0.000) 13.141 5.694 ( 9.268 -0.240 0.000) 9.271 5.745 ( -12.851 -1.008 0.000) 12.891 5.867 ( 7.955 -0.768 0.000) 7.992======================= Grid point 56 (37/86) =======================q-point: (-0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.525 ( -8.631 0.296 0.000) 8.636 0.605 ( -0.278 3.733 0.000) 3.743 0.833 ( -5.191 0.831 0.000) 5.257 0.877 ( -14.501 1.467 0.000) 14.575 0.956 ( -1.614 -0.052 0.000) 1.615 1.072 ( -16.075 0.603 0.000) 16.087 1.112 ( -8.147 -0.227 0.000) 8.150 1.375 ( -3.460 -0.078 0.000) 3.461 1.478 ( 1.625 0.085 0.000) 1.627 1.481 ( -6.447 -0.583 0.000) 6.473 1.504 ( -2.423 -0.365 0.000) 2.450 1.665 ( -1.367 -0.428 0.000) 1.432 1.686 ( -0.182 -0.349 0.000) 0.394 1.762 ( -3.485 -0.397 0.000) 3.507 1.789 ( -8.329 0.067 0.000) 8.330 1.794 ( 3.215 -0.491 0.000) 3.252 1.840 ( -3.893 -0.209 0.000) 3.899 2.057 ( -9.083 -0.053 0.000) 9.084 2.119 ( 2.954 0.257 0.000) 2.965 2.139 ( 1.060 0.035 0.000) 1.060 2.240 ( -2.089 -0.178 0.000) 2.097 2.332 ( -5.107 -0.847 0.000) 5.177 2.439 ( 0.736 0.352 0.000) 0.815 2.554 ( -1.766 -0.271 0.000) 1.787 2.621 ( 1.496 -0.831 0.000) 1.711 2.627 ( -5.192 0.109 0.000) 5.193 2.797 ( -0.673 -0.146 0.000) 0.689 2.811 ( 4.273 -0.384 0.000) 4.290 3.042 ( 1.459 0.081 0.000) 1.461 3.118 ( 7.824 -0.315 0.000) 7.830 3.363 ( 11.523 -0.953 0.000) 11.563 3.475 ( 0.985 0.076 0.000) 0.988 3.682 ( -13.131 -0.857 0.000) 13.159 3.752 ( -14.542 -1.688 0.000) 14.639 4.127 ( 8.348 0.631 0.000) 8.372 4.174 ( 12.037 1.250 0.000) 12.101 5.210 ( 3.447 0.699 0.000) 3.517 5.408 ( -14.982 -1.135 0.000) 15.025 5.444 ( -8.851 1.599 0.000) 8.994 5.525 ( 2.038 -3.132 0.000) 3.737 5.903 ( 11.367 -0.091 0.000) 11.368 6.067 ( 11.753 -2.486 0.000) 12.013======================= Grid point 57 (38/86) =======================q-point: (-0.42 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.358 ( -8.715 0.549 0.000) 8.732 0.537 ( -11.105 5.274 0.000) 12.294 0.620 ( -8.236 2.514 0.000) 8.611 0.621 ( -10.082 1.992 0.000) 10.277 0.889 ( -2.507 2.634 0.000) 3.636 0.949 ( -8.472 0.805 0.000) 8.511 0.984 ( 4.285 0.026 0.000) 4.286 1.262 ( -7.860 -0.426 0.000) 7.871 1.379 ( -3.757 -1.536 0.000) 4.059 1.496 ( 0.916 0.027 0.000) 0.916 1.528 ( 3.386 0.088 0.000) 3.387 1.588 ( -7.099 0.228 0.000) 7.103 1.678 ( 1.321 -0.624 0.000) 1.461 1.686 ( -4.447 -0.212 0.000) 4.452 1.742 ( 0.836 -0.734 0.000) 1.112 1.776 ( -2.349 0.188 0.000) 2.356 1.849 ( 1.501 -1.436 0.000) 2.078 1.898 ( -6.779 -0.161 0.000) 6.781 2.142 ( -1.766 -0.531 0.000) 1.844 2.201 ( 5.408 0.469 0.000) 5.429 2.209 ( -1.728 -0.845 0.000) 1.923 2.273 ( -0.618 -1.441 0.000) 1.568 2.448 ( 0.396 0.402 0.000) 0.564 2.506 ( -3.330 -0.436 0.000) 3.358 2.511 ( -6.510 0.027 0.000) 6.510 2.653 ( 1.129 -1.370 0.000) 1.776 2.791 ( 0.041 -0.243 0.000) 0.246 2.888 ( 3.103 -0.477 0.000) 3.139 3.072 ( 1.700 0.013 0.000) 1.700 3.239 ( 4.533 -0.314 0.000) 4.544 3.441 ( -11.045 -0.327 0.000) 11.050 3.470 ( -11.285 -1.602 0.000) 11.398 3.497 ( -2.803 -0.301 0.000) 2.819 3.566 ( 8.348 -2.257 0.000) 8.647 4.260 ( 5.530 1.262 0.000) 5.672 4.356 ( 7.625 3.058 0.000) 8.216 5.146 ( -11.272 -0.458 0.000) 11.281 5.171 ( -13.693 -1.406 0.000) 13.765 5.259 ( 1.254 0.358 0.000) 1.304 5.655 ( 5.652 -0.488 0.000) 5.673 6.089 ( 7.442 0.120 0.000) 7.443 6.301 ( 9.326 -5.033 0.000) 10.598======================= Grid point 58 (39/86) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.237 ( -0.000 2.222 0.000) 2.222 0.275 ( -0.000 3.649 0.000) 3.649 0.513 ( -0.000 1.793 0.000) 1.793 0.553 ( -0.000 8.243 0.000) 8.243 0.844 ( -0.000 1.345 0.000) 1.345 0.857 ( -0.000 3.738 0.000) 3.738 1.094 ( 0.000 -0.127 0.000) 0.127 1.120 ( 0.000 -0.336 0.000) 0.336 1.358 ( 0.000 -2.113 0.000) 2.113 1.510 ( -0.000 0.115 0.000) 0.115 1.512 ( -0.000 0.360 0.000) 0.360 1.595 ( -0.000 0.298 0.000) 0.298 1.609 ( 0.000 -0.150 0.000) 0.150 1.699 ( 0.000 -1.017 0.000) 1.017 1.748 ( -0.000 0.005 0.000) 0.005 1.759 ( 0.000 -1.014 0.000) 1.014 1.833 ( 0.000 -0.092 0.000) 0.092 1.873 ( 0.000 -1.734 0.000) 1.734 2.115 ( 0.000 -0.898 0.000) 0.898 2.188 ( 0.000 -0.864 0.000) 0.864 2.275 ( -0.000 0.591 0.000) 0.591 2.300 ( 0.000 -2.003 0.000) 2.003 2.422 ( -0.000 0.015 0.000) 0.015 2.452 ( -0.000 0.351 0.000) 0.351 2.462 ( 0.000 -0.172 0.000) 0.172 2.674 ( 0.000 -1.680 0.000) 1.680 2.796 ( 0.000 -0.280 0.000) 0.280 2.922 ( 0.000 -0.569 0.000) 0.569 3.096 ( 0.000 -0.251 0.000) 0.251 3.285 ( 0.000 -0.302 0.000) 0.302 3.310 ( -0.000 0.408 0.000) 0.408 3.320 ( -0.000 0.552 0.000) 0.552 3.496 ( -0.000 0.264 0.000) 0.264 3.672 ( 0.000 -3.994 0.000) 3.994 4.308 ( -0.000 1.370 0.000) 1.370 4.408 ( -0.000 4.304 0.000) 4.304 5.026 ( 0.000 -0.000 0.000) 0.000 5.027 ( 0.000 -0.009 0.000) 0.009 5.269 ( -0.000 0.756 0.000) 0.756 5.717 ( 0.000 -0.774 0.000) 0.774 6.161 ( -0.000 0.261 0.000) 0.261 6.433 ( 0.000 -7.354 0.000) 7.354======================= Grid point 67 (40/86) =======================q-point: (-0.58 0.42 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.527 ( -8.674 -0.000 0.000) 8.674 0.628 ( 0.374 0.000 0.000) 0.374 0.838 ( -5.193 -0.000 0.000) 5.193 0.886 ( -14.642 -0.000 0.000) 14.642 0.956 ( -1.419 -0.000 0.000) 1.419 1.076 ( -16.432 -0.000 0.000) 16.432 1.111 ( -7.334 -0.000 0.000) 7.334 1.374 ( -3.611 -0.000 0.000) 3.611 1.478 ( -6.647 -0.000 0.000) 6.647 1.479 ( 1.733 0.000 0.000) 1.733 1.502 ( -2.340 -0.000 0.000) 2.340 1.663 ( -1.294 -0.000 0.000) 1.294 1.684 ( -0.110 -0.000 0.000) 0.110 1.759 ( -3.327 -0.000 0.000) 3.327 1.790 ( -8.435 -0.000 0.000) 8.435 1.792 ( 3.191 0.000 0.000) 3.191 1.839 ( -4.039 -0.000 0.000) 4.039 2.057 ( -9.140 -0.000 0.000) 9.140 2.120 ( 3.035 0.000 0.000) 3.035 2.139 ( 0.887 0.000 0.000) 0.887 2.239 ( -2.118 -0.000 0.000) 2.118 2.327 ( -5.329 -0.000 0.000) 5.329 2.442 ( 0.711 0.000 0.000) 0.711 2.553 ( -1.794 -0.000 0.000) 1.794 2.616 ( 1.404 0.000 0.000) 1.404 2.628 ( -5.233 -0.000 0.000) 5.233 2.796 ( -0.706 -0.000 0.000) 0.706 2.809 ( 4.301 0.000 0.000) 4.301 3.043 ( 1.439 0.000 0.000) 1.439 3.116 ( 7.854 0.000 0.000) 7.854 3.357 ( 11.417 0.000 0.000) 11.417 3.475 ( 1.015 0.000 0.000) 1.015 3.677 ( -13.144 -0.000 0.000) 13.144 3.743 ( -14.810 -0.000 0.000) 14.810 4.131 ( 8.583 0.000 0.000) 8.583 4.182 ( 12.449 0.000 0.000) 12.449 5.214 ( 3.515 0.000 0.000) 3.515 5.402 ( -15.029 -0.000 0.000) 15.029 5.456 ( -16.599 -0.000 0.000) 16.599 5.505 ( 9.698 0.000 0.000) 9.698 5.902 ( 11.433 0.000 0.000) 11.433 6.053 ( 11.436 0.000 0.000) 11.436======================= Grid point 69 (41/86) =======================q-point: (-0.50 0.42 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.362 ( -8.411 0.196 0.000) 8.413 0.579 ( -18.320 1.844 0.000) 18.413 0.638 ( -10.115 0.810 0.000) 10.147 0.641 ( -0.440 0.942 0.000) 1.040 0.911 ( -1.898 1.083 0.000) 2.185 0.954 ( -8.317 0.191 0.000) 8.319 0.984 ( 4.222 -0.025 0.000) 4.222 1.258 ( -7.852 -0.169 0.000) 7.854 1.366 ( -3.961 -0.571 0.000) 4.002 1.497 ( 0.962 0.002 0.000) 0.962 1.529 ( 3.413 0.034 0.000) 3.413 1.590 ( -7.028 0.085 0.000) 7.028 1.672 ( 1.223 -0.244 0.000) 1.247 1.684 ( -4.338 -0.106 0.000) 4.340 1.736 ( 0.720 -0.273 0.000) 0.770 1.778 ( -2.448 0.099 0.000) 2.450 1.837 ( 1.516 -0.550 0.000) 1.613 1.897 ( -6.779 -0.063 0.000) 6.779 2.138 ( -1.980 -0.204 0.000) 1.991 2.202 ( -1.983 -0.294 0.000) 2.005 2.205 ( 5.407 0.167 0.000) 5.409 2.261 ( -0.506 -0.569 0.000) 0.762 2.451 ( 0.385 0.149 0.000) 0.413 2.503 ( -3.257 -0.152 0.000) 3.261 2.511 ( -6.583 0.000 0.000) 6.583 2.642 ( 1.086 -0.526 0.000) 1.207 2.789 ( 0.087 -0.069 0.000) 0.110 2.884 ( 3.124 -0.167 0.000) 3.129 3.072 ( 1.603 -0.014 0.000) 1.603 3.237 ( 4.569 -0.126 0.000) 4.571 3.438 ( -10.666 -0.108 0.000) 10.666 3.458 ( -12.085 -0.514 0.000) 12.096 3.496 ( -0.776 -0.010 0.000) 0.776 3.548 ( 7.910 -0.759 0.000) 7.947 4.270 ( 5.443 0.408 0.000) 5.458 4.381 ( 8.020 1.121 0.000) 8.098 5.142 ( -11.242 -0.150 0.000) 11.243 5.161 ( -13.047 -0.398 0.000) 13.053 5.262 ( 1.592 0.111 0.000) 1.596 5.651 ( 5.571 -0.188 0.000) 5.574 6.090 ( 7.520 0.045 0.000) 7.520 6.261 ( 8.831 -1.744 0.000) 9.002======================= Grid point 70 (42/86) =======================q-point: (-0.42 0.42 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.255 ( -0.000 0.973 0.000) 0.973 0.307 ( -0.000 1.899 0.000) 1.899 0.532 ( -0.000 1.389 0.000) 1.389 0.628 ( -0.000 4.505 0.000) 4.505 0.856 ( -0.000 0.774 0.000) 0.774 0.892 ( -0.000 2.197 0.000) 2.197 1.093 ( 0.000 -0.073 0.000) 0.073 1.116 ( 0.000 -0.296 0.000) 0.296 1.337 ( 0.000 -1.261 0.000) 1.261 1.511 ( -0.000 0.081 0.000) 0.081 1.515 ( -0.000 0.214 0.000) 0.214 1.597 ( -0.000 0.057 0.000) 0.057 1.608 ( 0.000 -0.086 0.000) 0.086 1.690 ( 0.000 -0.571 0.000) 0.571 1.748 ( -0.000 0.002 0.000) 0.002 1.749 ( 0.000 -0.621 0.000) 0.621 1.832 ( 0.000 -0.058 0.000) 0.058 1.857 ( 0.000 -1.035 0.000) 1.035 2.107 ( 0.000 -0.526 0.000) 0.526 2.179 ( 0.000 -0.503 0.000) 0.503 2.281 ( -0.000 0.365 0.000) 0.365 2.281 ( 0.000 -1.193 0.000) 1.193 2.422 ( -0.000 0.008 0.000) 0.008 2.455 ( -0.000 0.165 0.000) 0.165 2.461 ( 0.000 -0.095 0.000) 0.095 2.658 ( 0.000 -1.026 0.000) 1.026 2.794 ( 0.000 -0.115 0.000) 0.115 2.917 ( 0.000 -0.310 0.000) 0.310 3.093 ( 0.000 -0.191 0.000) 0.191 3.282 ( 0.000 -0.204 0.000) 0.204 3.314 ( -0.000 0.236 0.000) 0.236 3.325 ( -0.000 0.312 0.000) 0.312 3.498 ( -0.000 0.149 0.000) 0.149 3.638 ( 0.000 -1.987 0.000) 1.987 4.319 ( -0.000 0.673 0.000) 0.673 4.449 ( -0.000 2.537 0.000) 2.537 5.026 ( 0.000 -0.000 0.000) 0.000 5.027 ( 0.000 -0.005 0.000) 0.005 5.276 ( -0.000 0.354 0.000) 0.354 5.709 ( 0.000 -0.534 0.000) 0.534 6.163 ( -0.000 0.152 0.000) 0.152 6.368 ( 0.000 -3.895 0.000) 3.895======================= Grid point 82 (43/86) =======================q-point: ( 0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.260 ( -0.000 0.000 0.000) 0.000 0.319 ( -0.000 0.000 0.000) 0.000 0.541 ( -0.000 0.000 0.000) 0.000 0.655 ( -0.000 0.000 0.000) 0.000 0.861 ( -0.000 0.000 0.000) 0.000 0.905 ( -0.000 0.000 0.000) 0.000 1.092 ( -0.000 0.000 0.000) 0.000 1.114 ( -0.000 0.000 0.000) 0.000 1.330 ( -0.000 0.000 0.000) 0.000 1.511 ( -0.000 0.000 0.000) 0.000 1.516 ( -0.000 0.000 0.000) 0.000 1.597 ( -0.000 0.000 0.000) 0.000 1.607 ( -0.000 0.000 0.000) 0.000 1.686 ( -0.000 0.000 0.000) 0.000 1.745 ( -0.000 0.000 0.000) 0.000 1.748 ( -0.000 0.000 0.000) 0.000 1.832 ( -0.000 0.000 0.000) 0.000 1.850 ( -0.000 0.000 0.000) 0.000 2.104 ( -0.000 0.000 0.000) 0.000 2.177 ( -0.000 0.000 0.000) 0.000 2.274 ( -0.000 0.000 0.000) 0.000 2.283 ( -0.000 0.000 0.000) 0.000 2.422 ( -0.000 0.000 0.000) 0.000 2.455 ( -0.000 0.000 0.000) 0.000 2.460 ( -0.000 0.000 0.000) 0.000 2.651 ( -0.000 0.000 0.000) 0.000 2.794 ( -0.000 0.000 0.000) 0.000 2.915 ( -0.000 0.000 0.000) 0.000 3.092 ( -0.000 0.000 0.000) 0.000 3.281 ( -0.000 0.000 0.000) 0.000 3.315 ( -0.000 0.000 0.000) 0.000 3.327 ( -0.000 0.000 0.000) 0.000 3.499 ( -0.000 0.000 0.000) 0.000 3.626 ( -0.000 0.000 0.000) 0.000 4.323 ( -0.000 0.000 0.000) 0.000 4.464 ( -0.000 0.000 0.000) 0.000 5.026 ( -0.000 0.000 0.000) 0.000 5.027 ( -0.000 0.000 0.000) 0.000 5.278 ( -0.000 0.000 0.000) 0.000 5.705 ( -0.000 0.000 0.000) 0.000 6.164 ( -0.000 0.000 0.000) 0.000 6.345 ( -0.000 0.000 0.000) 0.000======================= Grid point 151 (44/86) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.126 ( 0.000 0.000 8.225) 8.225 0.312 ( 0.000 0.000 -11.590) 11.590 0.322 ( 0.000 0.000 16.978) 16.978 0.516 ( 0.000 0.000 25.886) 25.886 0.618 ( 0.000 0.000 -14.442) 14.442 0.934 ( 0.000 0.000 -18.147) 18.147 0.955 ( 0.000 0.000 17.685) 17.685 1.230 ( 0.000 0.000 9.920) 9.920 1.274 ( 0.000 0.000 -14.885) 14.885 1.402 ( 0.000 0.000 -8.111) 8.111 1.547 ( 0.000 0.000 3.177) 3.177 1.615 ( 0.000 0.000 -3.269) 3.269 1.671 ( 0.000 0.000 3.764) 3.764 1.727 ( 0.000 0.000 -2.178) 2.178 1.756 ( 0.000 0.000 1.404) 1.404 1.778 ( 0.000 0.000 -1.213) 1.213 1.938 ( 0.000 0.000 7.908) 7.908 2.015 ( 0.000 0.000 0.447) 0.447 2.165 ( 0.000 0.000 1.621) 1.621 2.200 ( 0.000 0.000 -1.863) 1.863 2.217 ( 0.000 0.000 -3.877) 3.877 2.228 ( 0.000 0.000 -5.798) 5.798 2.436 ( 0.000 0.000 1.320) 1.320 2.459 ( 0.000 0.000 -1.026) 1.026 2.603 ( 0.000 0.000 8.448) 8.448 2.706 ( 0.000 0.000 -3.032) 3.032 2.844 ( 0.000 0.000 2.948) 2.948 2.906 ( 0.000 0.000 -3.288) 3.288 3.189 ( 0.000 0.000 9.100) 9.100 3.296 ( 0.000 0.000 -0.001) 0.001 3.296 ( 0.000 0.000 -0.001) 0.001 3.379 ( 0.000 0.000 -9.754) 9.754 3.838 ( 0.000 0.000 2.160) 2.160 3.870 ( 0.000 0.000 -1.109) 1.109 4.155 ( 0.000 0.000 0.859) 0.859 4.177 ( 0.000 0.000 -1.327) 1.327 5.026 ( 0.000 0.000 0.035) 0.035 5.027 ( 0.000 0.000 -0.035) 0.035 5.362 ( 0.000 0.000 5.474) 5.474 5.467 ( 0.000 0.000 -4.839) 4.839 6.755 ( 0.000 0.000 0.041) 0.041 6.756 ( 0.000 0.000 -0.044) 0.044======================= Grid point 152 (45/86) =======================q-point: ( 0.08 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.211 ( 6.892 -3.366 6.331) 9.945 0.379 ( 6.111 -1.327 -10.975) 12.631 0.437 ( 10.939 -0.701 10.881) 15.445 0.677 ( 5.167 -0.369 -13.727) 14.672 0.709 ( 15.257 -0.525 17.650) 23.337 0.995 ( 5.068 0.035 15.136) 15.962 1.000 ( 6.721 -0.334 -7.749) 10.263 1.298 ( 4.220 0.284 -10.138) 10.985 1.302 ( 4.900 0.072 2.481) 5.493 1.459 ( 4.314 0.010 -7.875) 8.979 1.529 ( -1.328 0.101 2.158) 2.536 1.558 ( -2.308 0.106 0.102) 2.313 1.717 ( -1.763 0.304 0.832) 1.974 1.720 ( 1.567 -0.040 0.858) 1.787 1.769 ( 1.801 0.189 0.397) 1.854 1.784 ( 4.170 -0.018 0.032) 4.170 1.935 ( 0.616 0.229 2.567) 2.650 1.947 ( -3.535 0.493 1.581) 3.904 2.144 ( -4.060 -0.165 -1.842) 4.461 2.156 ( -2.781 -0.015 -2.027) 3.441 2.234 ( 4.083 0.052 -0.887) 4.179 2.259 ( 3.187 0.136 -1.217) 3.414 2.502 ( 4.412 0.087 0.024) 4.413 2.509 ( 3.186 0.055 -0.101) 3.189 2.592 ( -1.086 0.135 7.509) 7.589 2.690 ( -1.507 0.258 -2.924) 3.300 2.825 ( -1.097 0.214 1.603) 1.955 2.872 ( -2.899 0.210 -3.145) 4.282 3.171 ( -0.964 -0.131 10.033) 10.080 3.338 ( -2.871 0.139 5.420) 6.135 3.380 ( 0.330 -0.095 -9.073) 9.080 3.438 ( 8.500 0.142 -3.545) 9.211 3.739 ( -6.623 2.383 2.288) 7.401 3.815 ( 5.511 6.663 -6.366) 10.737 4.122 ( -4.696 -3.521 -0.149) 5.871 4.130 ( -5.126 -1.761 -0.800) 5.479 5.222 ( 15.413 1.474 2.692) 15.716 5.262 ( 6.186 -0.214 2.035) 6.516 5.399 ( 5.870 5.306 -4.186) 8.952 5.464 ( 2.468 -5.260 -9.150) 10.839 6.450 ( -19.172 5.744 13.454) 24.115 6.583 ( -15.150 3.158 -3.143) 15.792======================= Grid point 153 (46/86) =======================q-point: ( 0.17 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.390 ( 9.354 -3.087 5.870) 11.466 0.509 ( 7.041 -1.283 -4.271) 8.335 0.710 ( 15.645 -1.044 -0.136) 15.680 0.803 ( 7.985 -0.653 -8.017) 11.333 0.934 ( 7.385 0.151 13.222) 15.146 1.140 ( 6.241 0.118 -3.692) 7.253 1.196 ( 15.343 -0.461 11.849) 19.391 1.371 ( 2.830 -0.308 -0.738) 2.941 1.432 ( 8.535 0.336 -5.444) 10.129 1.480 ( -0.207 0.056 -0.372) 0.429 1.526 ( 1.546 0.406 0.292) 1.625 1.596 ( 3.269 0.060 -8.727) 9.320 1.689 ( 0.386 0.202 0.193) 0.477 1.703 ( -1.310 0.263 -1.473) 1.988 1.854 ( 2.354 0.617 1.146) 2.690 1.858 ( 2.884 0.225 0.877) 3.023 1.917 ( 3.576 0.183 4.006) 5.373 1.982 ( 3.636 0.117 -3.946) 5.367 2.094 ( -1.428 -0.384 0.628) 1.607 2.133 ( 1.189 -0.278 -2.597) 2.870 2.293 ( 1.191 0.221 2.910) 3.152 2.326 ( 4.406 -0.192 -0.492) 4.437 2.545 ( -0.427 0.023 6.083) 6.098 2.572 ( 0.541 0.156 1.551) 1.650 2.588 ( 4.172 -0.112 -2.247) 4.740 2.652 ( -2.078 0.205 -2.647) 3.372 2.801 ( -1.442 0.466 -0.722) 1.679 2.809 ( -3.270 0.404 -1.761) 3.736 3.151 ( -1.558 -0.047 10.329) 10.446 3.209 ( -8.990 0.474 6.235) 10.951 3.370 ( -10.466 0.757 -6.668) 12.433 3.377 ( -0.522 -0.119 -8.865) 8.881 3.815 ( 8.340 2.122 4.871) 9.889 3.907 ( 1.536 3.785 -4.189) 5.851 4.031 ( -3.839 -2.131 0.625) 4.435 4.061 ( 0.427 -1.980 -2.798) 3.454 5.230 ( -4.467 -0.757 5.964) 7.490 5.332 ( -6.017 -0.851 -4.252) 7.417 5.534 ( 14.253 1.417 4.005) 14.872 5.654 ( 9.864 2.228 -9.083) 13.593 6.105 ( -14.214 3.856 10.163) 17.894 6.241 ( -16.944 3.521 -4.619) 17.911======================= Grid point 154 (47/86) =======================q-point: ( 0.25 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.584 ( 9.611 -1.526 4.458) 10.704 0.655 ( 7.491 -0.775 -2.084) 7.814 0.981 ( 10.204 -0.318 0.687) 10.232 1.001 ( 12.368 -0.791 1.100) 12.442 1.054 ( 7.848 -0.232 4.868) 9.239 1.226 ( 3.476 0.547 -5.752) 6.743 1.405 ( 1.296 -0.576 3.940) 4.187 1.454 ( 7.552 -0.460 2.775) 8.058 1.511 ( 4.711 0.428 2.565) 5.381 1.550 ( 1.724 0.394 -1.125) 2.096 1.580 ( 4.902 0.529 -3.059) 5.802 1.601 ( -1.861 0.103 -7.048) 7.290 1.714 ( 3.482 0.300 1.445) 3.782 1.771 ( 8.359 0.441 -3.125) 8.934 1.864 ( 1.403 1.042 0.298) 1.772 1.895 ( 1.331 0.441 -3.749) 4.002 2.034 ( 4.771 0.016 3.335) 5.821 2.039 ( 3.973 -0.227 1.973) 4.442 2.087 ( 0.195 -0.232 1.339) 1.373 2.196 ( 3.672 -0.247 -5.693) 6.779 2.325 ( 2.806 -0.260 3.722) 4.669 2.395 ( 2.980 -0.155 -2.445) 3.858 2.507 ( -2.486 -0.207 7.177) 7.598 2.591 ( -1.952 0.177 -1.529) 2.486 2.610 ( 1.600 -0.316 2.170) 2.715 2.663 ( 1.628 -0.324 -1.792) 2.442 2.748 ( -2.354 0.535 -1.067) 2.639 2.767 ( -2.090 0.305 -2.723) 3.446 3.025 ( -9.549 0.672 3.663) 10.250 3.073 ( -8.138 0.614 1.505) 8.298 3.202 ( -4.776 0.220 4.988) 6.909 3.365 ( -0.849 0.011 -8.858) 8.898 3.770 ( -8.684 -0.904 0.647) 8.755 3.784 ( -9.720 -1.190 -0.752) 9.822 4.134 ( 9.888 1.493 1.923) 10.183 4.183 ( 8.809 2.209 -3.030) 9.574 5.126 ( -6.815 -1.011 4.089) 8.012 5.192 ( -8.849 -1.305 -2.603) 9.316 5.736 ( -2.735 0.619 1.954) 3.417 5.756 ( 8.682 1.145 -0.065) 8.757 5.923 ( 0.563 3.835 0.769) 3.952 5.957 ( -9.437 2.886 -2.475) 10.174======================= Grid point 155 (48/86) =======================q-point: ( 0.33 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.773 ( 9.962 0.062 1.652) 10.098 0.796 ( 6.986 -0.204 -0.326) 6.997 1.103 ( 3.359 0.867 8.458) 9.142 1.195 ( 10.100 -1.005 4.547) 11.122 1.264 ( 3.294 0.630 -6.944) 7.711 1.289 ( 9.821 -0.870 -4.717) 10.930 1.437 ( 1.907 -0.266 3.365) 3.877 1.511 ( -0.025 -0.439 -3.577) 3.604 1.551 ( -0.849 0.190 -0.108) 0.877 1.556 ( 0.169 0.457 0.013) 0.488 1.579 ( -0.084 0.293 1.805) 1.831 1.662 ( 3.843 0.597 -4.582) 6.010 1.831 ( 6.654 0.865 4.000) 7.812 1.897 ( 1.882 0.633 -0.345) 2.015 1.917 ( 5.419 0.851 -0.436) 5.502 1.947 ( 6.779 0.560 -6.738) 9.575 2.090 ( 2.766 0.379 0.539) 2.843 2.092 ( 0.793 -0.074 3.525) 3.613 2.130 ( 3.630 0.147 1.477) 3.922 2.240 ( 1.131 -0.259 -6.901) 6.998 2.398 ( 3.740 -0.777 2.999) 4.857 2.438 ( 0.195 -0.896 2.256) 2.436 2.470 ( -0.850 -0.281 3.895) 3.997 2.547 ( -2.499 -0.578 -1.555) 3.000 2.630 ( -0.637 -0.387 3.425) 3.505 2.649 ( -3.344 -0.518 1.001) 3.529 2.725 ( -0.280 0.297 -2.618) 2.649 2.733 ( -0.552 0.020 -2.539) 2.598 2.860 ( -7.059 0.932 0.424) 7.132 2.884 ( -9.432 0.807 -2.635) 9.826 3.148 ( -2.384 -0.062 10.745) 11.007 3.342 ( -1.604 0.135 -8.929) 9.073 3.611 ( -7.697 -1.051 0.244) 7.773 3.617 ( -7.833 -1.070 -0.394) 7.915 4.286 ( 6.670 1.743 1.303) 7.016 4.320 ( 6.686 2.089 -2.206) 7.344 4.998 ( -6.678 -0.814 2.623) 7.221 5.037 ( -7.489 -0.955 -1.369) 7.673 5.627 ( -5.105 0.653 5.657) 7.648 5.745 ( -4.968 1.094 -5.913) 7.800 5.966 ( 6.966 1.493 1.684) 7.320 5.995 ( 5.306 1.869 -1.248) 5.762======================= Grid point 156 (49/86) =======================q-point: ( 0.42 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.917 ( 5.661 0.058 3.386) 6.597 0.964 ( 10.268 0.686 -1.655) 10.423 1.129 ( -0.035 0.837 4.909) 4.980 1.255 ( -2.795 0.465 -7.505) 8.022 1.351 ( 4.343 -1.025 4.693) 6.476 1.440 ( 1.660 -0.888 -3.748) 4.195 1.484 ( 3.106 0.249 3.237) 4.493 1.518 ( 3.631 0.068 2.230) 4.262 1.534 ( 0.309 -0.151 -0.033) 0.345 1.545 ( -0.736 0.093 -1.472) 1.648 1.591 ( 1.045 0.413 2.724) 2.946 1.706 ( 0.884 0.437 -4.382) 4.492 1.913 ( 0.574 0.372 -1.310) 1.478 1.922 ( 3.251 0.635 -1.326) 3.568 2.019 ( 4.211 0.644 0.593) 4.301 2.049 ( 3.853 0.846 -3.485) 5.264 2.116 ( 1.891 0.172 1.811) 2.624 2.140 ( 3.389 0.793 -1.215) 3.687 2.192 ( 3.506 0.471 1.979) 4.054 2.259 ( 0.390 -0.380 -4.459) 4.492 2.409 ( -1.306 -0.217 5.912) 6.059 2.454 ( 0.873 -1.602 1.022) 2.091 2.476 ( -0.434 -0.878 -0.756) 1.237 2.488 ( -4.286 -0.242 -2.342) 4.890 2.566 ( -4.095 -0.720 2.706) 4.961 2.598 ( -3.074 -0.794 0.298) 3.189 2.700 ( -4.290 0.812 2.334) 4.951 2.719 ( 0.122 0.180 -0.093) 0.236 2.765 ( -3.180 0.382 -1.132) 3.397 2.783 ( 0.712 0.044 -4.481) 4.538 3.099 ( -2.457 -0.082 11.735) 11.990 3.309 ( -1.477 0.118 -9.483) 9.598 3.512 ( -3.183 -0.521 0.089) 3.227 3.514 ( -3.496 -0.462 -0.178) 3.531 4.363 ( 2.551 1.047 1.579) 3.177 4.405 ( 3.207 1.193 -2.656) 4.331 4.902 ( -3.560 -0.395 2.500) 4.368 4.939 ( -3.288 -0.458 -1.264) 3.552 5.557 ( -2.131 0.372 5.741) 6.136 5.672 ( -2.201 0.580 -5.474) 5.928 6.067 ( 2.897 0.745 0.056) 2.991 6.068 ( 4.000 0.648 -0.013) 4.052======================= Grid point 157 (50/86) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.983 ( 0.000 -0.000 8.174) 8.174 1.113 ( 0.000 -0.000 0.607) 0.607 1.130 ( 0.000 -0.000 -1.033) 1.033 1.158 ( 0.000 -0.000 -9.424) 9.424 1.382 ( 0.000 -0.000 3.088) 3.088 1.440 ( 0.000 -0.000 -2.593) 2.593 1.508 ( 0.000 -0.000 0.801) 0.801 1.537 ( 0.000 -0.000 -2.086) 2.086 1.566 ( 0.000 -0.000 8.647) 8.647 1.572 ( 0.000 -0.000 2.358) 2.358 1.608 ( 0.000 -0.000 -1.190) 1.190 1.703 ( 0.000 -0.000 -1.438) 1.438 1.909 ( 0.000 -0.000 -2.602) 2.602 1.950 ( 0.000 -0.000 -4.012) 4.012 2.055 ( 0.000 -0.000 0.973) 0.973 2.082 ( 0.000 -0.000 -2.853) 2.853 2.144 ( 0.000 -0.000 2.638) 2.638 2.197 ( -0.000 -0.000 -2.720) 2.720 2.231 ( 0.000 0.000 0.548) 0.548 2.250 ( 0.000 0.000 -1.459) 1.459 2.419 ( 0.000 -0.000 2.387) 2.387 2.435 ( -0.000 -0.000 0.959) 0.959 2.443 ( 0.000 -0.000 -1.555) 1.555 2.459 ( 0.000 0.000 -0.413) 0.413 2.530 ( 0.000 -0.000 2.128) 2.128 2.565 ( 0.000 -0.000 -1.536) 1.536 2.655 ( 0.000 -0.000 3.602) 3.602 2.715 ( 0.000 -0.000 -2.475) 2.475 2.741 ( 0.000 -0.000 2.310) 2.310 2.796 ( 0.000 -0.000 -3.545) 3.545 3.073 ( 0.000 -0.000 12.241) 12.241 3.294 ( 0.000 -0.000 -9.950) 9.950 3.483 ( 0.000 -0.000 0.142) 0.142 3.486 ( 0.000 -0.000 -0.142) 0.142 4.382 ( 0.000 -0.000 1.861) 1.861 4.431 ( 0.000 -0.000 -3.123) 3.123 4.870 ( 0.000 -0.000 2.778) 2.778 4.911 ( 0.000 -0.000 -1.441) 1.441 5.537 ( 0.000 -0.000 5.728) 5.728 5.650 ( 0.000 -0.000 -5.361) 5.361 6.092 ( 0.000 -0.000 0.576) 0.576 6.104 ( 0.000 -0.000 -0.574) 0.574======================= Grid point 165 (51/86) =======================q-point: ( 0.08 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.372 ( 10.162 0.000 6.403) 12.010 0.502 ( 7.351 0.000 -4.976) 8.876 0.704 ( 15.771 0.000 0.042) 15.771 0.799 ( 8.061 0.000 -8.139) 11.455 0.935 ( 7.467 0.000 13.401) 15.341 1.141 ( 6.419 0.000 -3.449) 7.287 1.193 ( 15.389 0.000 11.959) 19.489 1.369 ( 2.638 0.000 -1.056) 2.842 1.434 ( 8.514 0.000 -5.477) 10.124 1.481 ( -0.183 -0.000 -0.359) 0.403 1.528 ( 1.589 0.000 0.311) 1.620 1.597 ( 3.306 0.000 -8.609) 9.222 1.690 ( 0.371 0.000 0.226) 0.435 1.704 ( -1.347 -0.000 -1.519) 2.030 1.857 ( 3.019 0.000 1.069) 3.202 1.859 ( 2.650 0.000 1.089) 2.865 1.918 ( 3.191 0.000 3.882) 5.025 1.982 ( 3.505 0.000 -3.931) 5.267 2.092 ( -1.389 -0.000 0.637) 1.528 2.131 ( 1.199 0.000 -2.622) 2.883 2.294 ( 0.965 0.000 2.818) 2.978 2.325 ( 4.532 0.000 -0.361) 4.546 2.545 ( -0.411 -0.000 6.107) 6.121 2.573 ( 0.397 0.000 1.515) 1.567 2.588 ( 4.209 0.000 -2.280) 4.787 2.653 ( -2.241 -0.000 -2.742) 3.541 2.804 ( -1.364 -0.000 -0.679) 1.523 2.811 ( -3.367 -0.000 -1.742) 3.791 3.151 ( -1.473 -0.000 10.433) 10.537 3.212 ( -9.007 -0.000 6.384) 11.041 3.374 ( -10.624 -0.000 -6.876) 12.655 3.376 ( -0.426 -0.000 -8.936) 8.946 3.828 ( 7.464 0.000 5.407) 9.217 3.932 ( -2.681 -0.000 -4.696) 5.407 4.017 ( -2.400 -0.000 0.668) 2.491 4.048 ( 3.548 0.000 -3.019) 4.658 5.225 ( -4.539 -0.000 5.898) 7.442 5.327 ( -6.374 -0.000 -4.261) 7.667 5.542 ( 14.269 0.000 4.113) 14.850 5.667 ( 9.481 0.000 -9.573) 13.473 6.129 ( -14.964 -0.000 10.223) 18.122 6.262 ( -17.577 -0.000 -4.389) 18.116======================= Grid point 166 (52/86) =======================q-point: ( 0.17 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.572 ( 10.555 -0.551 4.763) 11.594 0.649 ( 7.835 -0.263 -2.443) 8.211 0.979 ( 10.549 -0.115 -0.471) 10.560 0.994 ( 13.097 -0.326 0.957) 13.136 1.053 ( 7.065 -0.040 6.388) 9.525 1.231 ( 3.494 0.203 -5.602) 6.605 1.400 ( 1.332 -0.209 3.654) 3.895 1.450 ( 7.703 -0.194 2.551) 8.117 1.514 ( 4.780 0.152 2.643) 5.464 1.553 ( 1.673 0.152 -1.087) 2.000 1.585 ( 4.902 0.202 -3.086) 5.796 1.602 ( -1.852 0.042 -6.855) 7.101 1.717 ( 3.528 0.104 1.398) 3.797 1.774 ( 8.483 0.150 -3.243) 9.084 1.873 ( 1.282 0.382 0.127) 1.344 1.898 ( 1.253 0.132 -3.449) 3.672 2.034 ( 5.129 0.114 3.967) 6.485 2.037 ( 3.656 -0.192 1.648) 4.015 2.085 ( 0.389 -0.081 1.143) 1.210 2.194 ( 3.720 -0.088 -5.774) 6.869 2.323 ( 2.627 -0.102 3.823) 4.640 2.394 ( 2.921 -0.070 -2.312) 3.726 2.506 ( -2.635 -0.063 6.904) 7.390 2.593 ( -2.625 0.085 -2.158) 3.399 2.607 ( 1.923 -0.183 2.553) 3.202 2.661 ( 1.691 -0.119 -1.877) 2.529 2.752 ( -2.525 0.203 -1.036) 2.737 2.770 ( -2.213 0.121 -2.466) 3.316 3.031 ( -9.519 0.241 3.793) 10.250 3.078 ( -7.863 0.211 2.077) 8.135 3.204 ( -5.109 0.090 4.411) 6.750 3.366 ( -0.784 0.005 -8.905) 8.940 3.763 ( -8.976 -0.316 0.534) 8.997 3.774 ( -9.915 -0.437 -0.623) 9.944 4.146 ( 10.218 0.541 2.156) 10.457 4.200 ( 8.831 0.800 -3.380) 9.489 5.118 ( -6.703 -0.369 3.972) 7.800 5.182 ( -8.641 -0.477 -2.493) 9.006 5.741 ( -3.303 0.222 2.105) 3.923 5.766 ( 8.417 0.418 -0.285) 8.432 5.955 ( -0.422 1.499 0.454) 1.622 5.981 ( -10.031 1.097 -2.038) 10.295======================= Grid point 167 (53/86) =======================q-point: ( 0.25 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.773 ( 10.545 0.033 1.609) 10.667 0.794 ( 7.203 -0.128 -0.124) 7.205 1.111 ( 3.322 0.553 8.404) 9.054 1.185 ( 10.146 -0.625 4.504) 11.119 1.270 ( 6.055 0.432 -6.096) 8.603 1.281 ( 7.209 -0.555 -5.515) 9.094 1.434 ( 2.210 -0.148 3.146) 3.847 1.506 ( -0.023 -0.264 -3.755) 3.765 1.553 ( -1.070 0.139 0.030) 1.079 1.560 ( 0.110 0.262 -0.098) 0.300 1.582 ( 0.009 0.143 2.072) 2.077 1.667 ( 3.774 0.333 -4.672) 6.015 1.839 ( 6.881 0.518 3.911) 7.932 1.902 ( 1.575 0.286 -0.403) 1.650 1.924 ( 5.113 0.479 -0.429) 5.153 1.952 ( 7.221 0.343 -6.453) 9.691 2.091 ( 0.997 -0.060 4.085) 4.206 2.094 ( 3.085 0.234 0.654) 3.162 2.132 ( 3.715 0.125 0.950) 3.837 2.237 ( 1.096 -0.169 -6.916) 7.005 2.391 ( 3.535 -0.432 3.058) 4.694 2.429 ( -0.361 -0.544 2.975) 3.046 2.468 ( -0.622 -0.111 2.810) 2.880 2.542 ( -2.668 -0.390 -1.897) 3.297 2.626 ( -0.707 -0.288 3.442) 3.526 2.645 ( -3.661 -0.245 0.923) 3.784 2.728 ( -0.488 0.284 -2.441) 2.505 2.733 ( -0.415 -0.115 -2.514) 2.550 2.869 ( -6.959 0.567 0.478) 6.998 2.891 ( -9.732 0.431 -2.387) 10.029 3.147 ( -2.432 -0.038 10.855) 11.124 3.343 ( -1.589 0.073 -8.979) 9.118 3.601 ( -7.439 -0.578 0.234) 7.465 3.607 ( -7.459 -0.597 -0.382) 7.493 4.302 ( 6.353 0.977 1.417) 6.582 4.339 ( 6.214 1.174 -2.423) 6.772 4.991 ( -6.440 -0.468 2.575) 6.952 5.028 ( -7.188 -0.552 -1.295) 7.325 5.633 ( -5.221 0.376 5.846) 7.847 5.755 ( -5.191 0.635 -6.165) 8.084 5.980 ( 6.265 0.897 1.934) 6.618 6.013 ( 4.425 1.133 -1.385) 4.773======================= Grid point 168 (54/86) =======================q-point: ( 0.33 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.917 ( 5.635 0.011 3.727) 6.756 0.970 ( 10.258 0.445 -1.933) 10.448 1.138 ( -0.247 0.624 4.698) 4.746 1.260 ( -3.026 0.365 -7.330) 7.939 1.341 ( 4.556 -0.714 4.737) 6.611 1.431 ( 1.991 -0.663 -3.858) 4.392 1.486 ( 3.049 0.183 3.215) 4.435 1.518 ( 3.718 0.039 2.346) 4.396 1.533 ( 0.347 -0.125 0.006) 0.369 1.546 ( -0.879 0.058 -1.643) 1.864 1.595 ( 0.958 0.295 2.764) 2.941 1.710 ( 0.723 0.318 -4.494) 4.563 1.917 ( 0.270 0.259 -1.397) 1.447 1.928 ( 2.935 0.426 -1.593) 3.367 2.026 ( 4.137 0.573 0.995) 4.293 2.058 ( 3.699 0.661 -3.308) 5.006 2.118 ( 1.878 0.134 2.356) 3.016 2.149 ( 3.373 0.627 -1.235) 3.646 2.197 ( 3.677 0.395 1.434) 3.966 2.254 ( 0.153 -0.394 -4.006) 4.028 2.406 ( -0.539 -0.279 5.398) 5.432 2.437 ( 0.697 -1.233 1.031) 1.752 2.467 ( -0.721 -0.508 -0.856) 1.229 2.487 ( -3.745 -0.102 -2.187) 4.338 2.559 ( -3.916 -0.496 2.471) 4.657 2.589 ( -2.956 -0.728 0.201) 3.051 2.708 ( -4.550 0.585 1.896) 4.964 2.721 ( 0.118 0.077 0.092) 0.169 2.769 ( -3.457 0.315 -1.103) 3.642 2.783 ( 0.539 0.061 -4.110) 4.145 3.098 ( -2.414 -0.058 11.927) 12.169 3.310 ( -1.537 0.068 -9.488) 9.612 3.507 ( -2.851 -0.365 0.111) 2.876 3.510 ( -3.178 -0.315 -0.233) 3.202 4.374 ( 1.999 0.745 1.617) 2.677 4.417 ( 2.560 0.846 -2.776) 3.870 4.898 ( -3.311 -0.287 2.498) 4.157 4.934 ( -3.001 -0.335 -1.215) 3.255 5.561 ( -2.337 0.274 5.851) 6.306 5.678 ( -2.535 0.430 -5.579) 6.143 6.074 ( 3.595 0.486 0.049) 3.628 6.075 ( 2.409 0.568 0.010) 2.475======================= Grid point 169 (55/86) =======================q-point: ( 0.42 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.983 ( 0.031 -0.015 8.173) 8.173 1.113 ( -0.748 -0.011 0.599) 0.958 1.129 ( -2.243 -0.062 -1.059) 2.481 1.158 ( 1.321 0.009 -9.392) 9.484 1.382 ( 0.687 -0.055 3.093) 3.168 1.439 ( 0.545 -0.048 -2.594) 2.651 1.508 ( 0.075 0.044 0.777) 0.782 1.537 ( 0.004 0.018 -2.077) 2.077 1.566 ( -0.061 -0.031 8.651) 8.651 1.572 ( -0.007 0.013 2.351) 2.351 1.608 ( -0.338 0.017 -1.177) 1.224 1.703 ( -0.323 0.026 -1.452) 1.488 1.909 ( -0.256 -0.008 -2.576) 2.589 1.950 ( -0.213 0.012 -3.987) 3.993 2.055 ( -0.677 -0.063 0.970) 1.185 2.082 ( -0.740 -0.021 -2.868) 2.962 2.145 ( 0.083 0.294 2.650) 2.668 2.197 ( -1.649 0.040 -2.501) 2.996 2.232 ( 0.574 0.129 0.275) 0.650 2.249 ( 0.194 -0.267 -1.420) 1.458 2.415 ( -1.632 -0.614 2.028) 2.675 2.428 ( -0.744 -0.751 -0.245) 1.085 2.451 ( 3.043 0.850 -0.168) 3.164 2.463 ( 1.876 0.584 -0.158) 1.972 2.530 ( 0.327 0.013 2.013) 2.040 2.564 ( 0.460 -0.157 -1.524) 1.600 2.655 ( -0.418 -0.036 3.630) 3.654 2.715 ( -0.240 -0.002 -2.474) 2.485 2.741 ( -0.122 0.005 2.316) 2.319 2.797 ( 0.016 0.036 -3.559) 3.560 3.073 ( 0.046 0.007 12.230) 12.230 3.294 ( -0.085 -0.022 -9.939) 9.940 3.484 ( 0.245 0.025 0.131) 0.279 3.486 ( 0.288 0.002 -0.136) 0.318 4.382 ( -0.640 -0.008 1.857) 1.964 4.430 ( -0.726 -0.021 -3.118) 3.202 4.870 ( 0.215 0.000 2.778) 2.786 4.911 ( 0.252 0.001 -1.441) 1.463 5.537 ( -0.223 -0.001 5.728) 5.732 5.650 ( -0.341 -0.001 -5.362) 5.373 6.092 ( -0.396 0.017 0.573) 0.697 6.104 ( -0.365 0.006 -0.570) 0.677======================= Grid point 170 (56/86) =======================q-point: (-0.50 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.916 ( -5.708 -0.112 2.946) 6.424 0.955 ( -10.287 -0.774 -1.336) 10.403 1.119 ( -0.181 -0.814 5.195) 5.262 1.250 ( 2.516 -0.419 -7.686) 8.098 1.364 ( -3.986 1.076 4.592) 6.175 1.450 ( -1.294 0.855 -3.508) 3.836 1.481 ( -3.205 -0.251 3.249) 4.571 1.517 ( -3.496 -0.087 2.044) 4.051 1.536 ( -0.271 0.129 -0.090) 0.313 1.544 ( 0.534 -0.092 -1.237) 1.350 1.586 ( -1.158 -0.436 2.642) 2.917 1.701 ( -1.098 -0.439 -4.264) 4.425 1.908 ( -0.884 -0.398 -1.203) 1.545 1.914 ( -3.688 -0.683 -0.931) 3.865 2.013 ( -4.323 -0.459 0.011) 4.348 2.040 ( -3.998 -0.824 -3.668) 5.488 2.114 ( -2.046 -0.177 1.210) 2.384 2.131 ( -3.437 -0.746 -1.178) 3.709 2.187 ( -3.235 -0.404 2.547) 4.137 2.263 ( -0.573 0.255 -4.899) 4.939 2.411 ( 2.158 0.140 6.280) 6.642 2.473 ( -1.069 1.506 0.978) 2.090 2.487 ( 0.213 0.951 -0.522) 1.106 2.492 ( 4.760 0.377 -2.440) 5.362 2.575 ( 4.367 0.764 2.849) 5.270 2.606 ( 3.252 0.601 0.570) 3.356 2.690 ( 3.927 -0.834 2.810) 4.900 2.717 ( -0.189 -0.266 -0.343) 0.473 2.761 ( 2.908 -0.327 -1.123) 3.135 2.783 ( -0.909 0.007 -4.893) 4.977 3.100 ( 2.500 0.082 11.491) 11.760 3.308 ( 1.408 -0.148 -9.460) 9.566 3.518 ( 3.588 0.550 0.067) 3.630 3.520 ( 3.879 0.499 -0.127) 3.913 4.350 ( -3.214 -1.083 1.531) 3.721 4.390 ( -3.972 -1.234 -2.514) 4.861 4.907 ( 3.849 0.398 2.503) 4.609 4.944 ( 3.618 0.460 -1.320) 3.879 5.553 ( 1.896 -0.370 5.616) 5.939 5.665 ( 1.824 -0.571 -5.359) 5.689 6.058 ( -3.441 -0.708 0.100) 3.514 6.060 ( -4.449 -0.632 -0.071) 4.495======================= Grid point 171 (57/86) =======================q-point: (-0.42 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.772 ( -9.120 -0.066 1.708) 9.279 0.798 ( -6.594 0.212 -0.615) 6.626 1.092 ( -3.276 -0.907 8.621) 9.267 1.207 ( -10.181 1.051 4.461) 11.165 1.257 ( -2.299 -0.587 -7.214) 7.594 1.300 ( -10.608 0.938 -4.420) 11.530 1.440 ( -1.501 0.329 3.644) 3.955 1.516 ( -0.187 0.426 -3.078) 3.113 1.549 ( 0.620 -0.165 -0.347) 0.729 1.550 ( -0.076 -0.477 -0.013) 0.484 1.575 ( 0.155 -0.401 1.444) 1.506 1.654 ( -3.932 -0.724 -4.485) 6.009 1.820 ( -6.390 -0.972 4.096) 7.652 1.888 ( -2.334 -0.909 -0.200) 2.513 1.906 ( -5.801 -0.991 -0.478) 5.905 1.940 ( -6.301 -0.653 -7.140) 9.545 2.085 ( -2.325 -0.395 0.432) 2.398 2.093 ( -0.516 0.056 2.676) 2.725 2.129 ( -3.528 -0.067 2.224) 4.172 2.243 ( -1.119 0.268 -6.870) 6.966 2.408 ( -4.069 0.950 2.940) 5.109 2.449 ( -0.987 0.995 1.277) 1.896 2.474 ( 1.277 0.379 5.298) 5.463 2.554 ( 2.208 0.591 -1.218) 2.590 2.634 ( 0.457 0.305 3.663) 3.703 2.657 ( 2.978 0.701 1.196) 3.285 2.721 ( 0.027 -0.263 -2.899) 2.911 2.732 ( 0.823 -0.181 -2.583) 2.717 2.848 ( 6.980 -0.986 0.242) 7.054 2.873 ( 9.130 -1.028 -2.970) 9.656 3.148 ( 2.320 0.065 10.580) 10.832 3.340 ( 1.638 -0.170 -8.861) 9.012 3.625 ( 8.096 1.300 0.249) 8.203 3.631 ( 8.350 1.303 -0.404) 8.460 4.263 ( -7.129 -2.100 1.146) 7.519 4.293 ( -7.363 -2.504 -1.907) 8.008 5.009 ( 7.004 0.944 2.686) 7.561 5.049 ( 7.900 1.101 -1.466) 8.109 5.619 ( 4.936 -0.756 5.397) 7.353 5.731 ( 4.638 -1.252 -5.591) 7.371 5.947 ( -7.832 -1.635 1.380) 8.119 5.972 ( -6.406 -2.020 -1.075) 6.802======================= Grid point 172 (58/86) =======================q-point: (-0.33 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.606 ( -7.971 2.190 3.986) 9.177 0.667 ( -6.833 1.206 -1.468) 7.092 0.986 ( -9.285 0.405 2.654) 9.665 1.011 ( -11.184 0.877 1.586) 11.330 1.059 ( -9.407 0.608 2.048) 9.646 1.218 ( -3.465 -0.744 -5.966) 6.939 1.413 ( -1.190 0.783 4.319) 4.548 1.459 ( -7.395 0.465 3.210) 8.075 1.505 ( -4.549 -0.609 2.419) 5.188 1.544 ( -1.836 -0.500 -1.178) 2.238 1.573 ( -4.887 -0.689 -2.981) 5.765 1.600 ( 1.912 -0.094 -7.379) 7.623 1.710 ( -3.416 -0.454 1.494) 3.756 1.764 ( -8.152 -0.699 -2.869) 8.670 1.850 ( -1.603 -1.452 0.525) 2.225 1.888 ( -1.471 -0.731 -4.274) 4.579 2.034 ( -4.725 0.104 3.104) 5.654 2.042 ( -3.960 0.182 1.702) 4.315 2.090 ( 0.096 0.342 1.668) 1.706 2.200 ( -3.588 0.369 -5.571) 6.636 2.328 ( -3.138 0.303 3.586) 4.775 2.397 ( -3.147 0.140 -2.570) 4.066 2.510 ( 2.194 0.344 7.473) 7.796 2.589 ( 1.405 -0.201 -1.077) 1.782 2.613 ( -1.621 0.119 2.231) 2.761 2.668 ( -1.586 0.440 -1.662) 2.339 2.741 ( 2.076 -0.699 -1.119) 2.460 2.763 ( 1.878 -0.360 -3.175) 3.706 3.016 ( 9.596 -0.952 3.440) 10.238 3.064 ( 8.556 -0.922 0.612) 8.627 3.199 ( 4.270 -0.244 5.886) 7.276 3.365 ( 0.967 -0.008 -8.780) 8.833 3.783 ( 8.049 1.314 0.812) 8.196 3.801 ( 9.326 1.667 -0.959) 9.523 4.113 ( -9.190 -2.079 1.512) 9.543 4.151 ( -8.647 -3.086 -2.414) 9.493 5.140 ( 7.011 1.389 4.295) 8.339 5.211 ( 9.227 1.797 -2.792) 9.807 5.727 ( 0.942 -0.917 1.672) 2.127 5.740 ( -8.558 -1.553 0.257) 8.702 5.872 ( -1.877 -4.703 1.212) 5.207 5.918 ( 8.702 -3.651 -3.078) 9.926======================= Grid point 173 (59/86) =======================q-point: (-0.25 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.439 ( -7.468 5.104 4.724) 10.205 0.531 ( -6.220 2.356 -2.369) 7.061 0.727 ( -15.285 1.854 -0.648) 15.411 0.813 ( -7.788 1.105 -7.669) 10.986 0.932 ( -7.133 -0.120 12.652) 14.525 1.138 ( -5.793 -0.277 -4.272) 7.203 1.203 ( -15.211 0.679 11.539) 19.105 1.376 ( -3.311 0.586 0.043) 3.362 1.426 ( -8.599 -0.627 -5.329) 10.136 1.479 ( 0.290 -0.079 -0.390) 0.492 1.520 ( -1.417 -0.632 0.263) 1.574 1.596 ( -3.200 -0.047 -9.031) 9.581 1.686 ( -0.426 -0.433 0.135) 0.622 1.698 ( 1.211 -0.501 -1.373) 1.898 1.843 ( -1.450 -1.194 1.239) 2.250 1.854 ( -2.758 -0.495 0.434) 2.836 1.914 ( -4.496 -0.236 4.254) 6.194 1.980 ( -3.991 -0.220 -3.958) 5.625 2.100 ( 1.533 0.643 0.610) 1.771 2.137 ( -1.183 0.456 -2.499) 2.802 2.290 ( -1.640 -0.359 3.079) 3.507 2.328 ( -4.313 0.032 -0.737) 4.376 2.545 ( 0.454 -0.085 6.000) 6.018 2.569 ( -0.919 -0.268 1.638) 1.898 2.590 ( -4.049 0.105 -2.190) 4.604 2.648 ( 1.605 -0.455 -2.368) 2.896 2.794 ( 1.601 -0.728 -0.848) 1.953 2.802 ( 3.058 -0.695 -1.812) 3.622 3.151 ( 1.795 0.029 10.019) 10.179 3.201 ( 8.937 -0.850 5.836) 10.707 3.358 ( 10.196 -1.259 -6.031) 11.913 3.379 ( 0.606 0.213 -8.734) 8.758 3.784 ( -10.096 -2.993 3.815) 11.200 3.855 ( -7.138 -4.738 -3.348) 9.199 4.061 ( 5.761 2.846 0.557) 6.450 4.086 ( 3.998 2.264 -2.193) 5.091 5.242 ( 4.279 1.339 6.156) 7.615 5.346 ( 4.952 1.502 -4.213) 6.672 5.511 ( -14.183 -2.420 3.678) 14.851 5.617 ( -10.443 -3.893 -7.659) 13.523 6.052 ( 12.937 -4.846 9.330) 16.670 6.187 ( 15.431 -5.477 -4.958) 17.108======================= Grid point 174 (60/86) =======================q-point: (-0.17 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.277 ( -5.219 7.425 4.309) 10.046 0.409 ( -5.213 3.612 -8.615) 10.698 0.452 ( -10.876 1.913 10.106) 14.969 0.686 ( -5.439 1.067 -12.619) 13.783 0.720 ( -14.102 1.309 16.393) 21.664 0.996 ( -5.319 0.256 14.055) 15.029 1.005 ( -6.462 0.585 -7.306) 9.772 1.291 ( -3.692 -0.908 -13.426) 13.954 1.301 ( -5.631 -0.026 6.211) 8.384 1.459 ( -4.224 0.024 -7.759) 8.834 1.526 ( 1.563 -0.334 2.237) 2.749 1.556 ( 1.832 -0.112 -0.259) 1.854 1.711 ( 1.392 -0.667 0.853) 1.764 1.720 ( -0.921 -0.133 0.351) 0.995 1.765 ( -2.387 -0.487 0.769) 2.555 1.784 ( -4.120 -0.000 -0.063) 4.120 1.930 ( -0.593 -0.663 2.184) 2.358 1.936 ( 3.125 -1.330 1.632) 3.768 2.148 ( 3.792 0.463 -1.808) 4.227 2.157 ( 2.458 0.056 -1.809) 3.052 2.232 ( -3.925 -0.326 -0.787) 4.017 2.256 ( -3.599 -0.492 -1.182) 3.820 2.500 ( -4.463 -0.195 0.018) 4.467 2.508 ( -3.433 -0.183 -0.286) 3.449 2.589 ( 1.102 -0.421 7.487) 7.579 2.684 ( 1.401 -0.768 -2.740) 3.172 2.821 ( 1.151 -0.553 1.598) 2.045 2.867 ( 2.916 -0.570 -3.154) 4.333 3.174 ( 1.038 0.313 9.985) 10.044 3.335 ( 3.294 -0.442 5.297) 6.253 3.383 ( -0.417 0.266 -8.774) 8.787 3.435 ( -8.132 -0.357 -3.387) 8.817 3.692 ( 5.217 -5.395 0.237) 7.509 3.704 ( -9.640 -10.537 -1.380) 14.348 4.163 ( 5.447 3.714 -0.053) 6.593 4.178 ( 5.637 4.971 -1.993) 7.776 5.200 ( -13.582 -2.068 2.100) 13.898 5.249 ( -12.653 -2.668 -1.943) 13.076 5.358 ( -2.064 -1.302 5.324) 5.857 5.515 ( 0.846 3.491 -10.477) 11.075 6.351 ( 13.728 -9.708 14.251) 22.041 6.516 ( 13.637 -7.806 -4.708) 16.403======================= Grid point 175 (61/86) =======================q-point: (-0.08 0.08 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.178 ( -0.000 7.612 5.636) 9.472 0.330 ( -0.000 3.039 -10.300) 10.739 0.332 ( -0.000 1.627 16.439) 16.519 0.528 ( -0.000 1.996 25.145) 25.224 0.623 ( -0.000 0.834 -14.344) 14.368 0.938 ( -0.000 0.602 -17.400) 17.411 0.955 ( -0.000 0.010 16.811) 16.811 1.230 ( -0.000 0.063 9.949) 9.949 1.269 ( 0.000 -0.839 -14.778) 14.802 1.403 ( -0.000 0.118 -8.126) 8.127 1.549 ( -0.000 0.147 3.085) 3.088 1.606 ( 0.000 -1.157 -1.906) 2.230 1.671 ( 0.000 -0.021 3.776) 3.776 1.727 ( 0.000 -0.001 -2.181) 2.181 1.752 ( 0.000 -0.701 1.176) 1.369 1.773 ( 0.000 -0.809 -1.294) 1.527 1.936 ( 0.000 -0.427 7.643) 7.655 2.002 ( 0.000 -1.986 1.549) 2.518 2.162 ( 0.000 -0.487 1.623) 1.695 2.197 ( 0.000 -0.483 -1.863) 1.924 2.212 ( 0.000 -0.593 -3.788) 3.834 2.228 ( 0.000 -0.169 -5.749) 5.751 2.436 ( 0.000 -0.030 1.300) 1.301 2.459 ( 0.000 -0.090 -1.010) 1.014 2.602 ( 0.000 -0.193 8.307) 8.309 2.703 ( 0.000 -0.599 -2.906) 2.967 2.842 ( 0.000 -0.444 2.947) 2.980 2.903 ( 0.000 -0.416 -3.308) 3.334 3.191 ( -0.000 0.236 9.084) 9.087 3.297 ( -0.000 0.226 0.071) 0.237 3.299 ( -0.000 0.350 -0.072) 0.357 3.380 ( -0.000 0.084 -9.592) 9.592 3.710 ( 0.000 -15.842 12.262) 20.033 3.830 ( 0.000 -6.201 -3.053) 6.912 4.199 ( -0.000 3.409 -0.624) 3.466 4.210 ( -0.000 5.978 -2.698) 6.559 5.026 ( 0.000 -0.001 0.034) 0.034 5.027 ( 0.000 -0.004 -0.034) 0.034 5.358 ( -0.000 0.068 7.950) 7.950 5.508 ( -0.000 5.276 -8.547) 10.044 6.613 ( 0.000 -18.314 11.273) 21.506 6.713 ( 0.000 -7.843 -2.377) 8.196======================= Grid point 178 (62/86) =======================q-point: ( 0.17 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.773 ( 10.758 0.000 1.593) 10.876 0.793 ( 7.264 0.000 -0.052) 7.264 1.115 ( 3.265 0.000 8.410) 9.022 1.181 ( 10.213 0.000 4.463) 11.145 1.273 ( 11.974 0.000 -4.333) 12.734 1.277 ( 1.340 0.000 -7.253) 7.376 1.434 ( 2.321 0.000 3.063) 3.843 1.505 ( -0.000 -0.000 -3.799) 3.799 1.554 ( -1.165 -0.000 0.072) 1.167 1.562 ( 0.066 0.000 -0.151) 0.165 1.582 ( 0.059 0.000 2.173) 2.174 1.669 ( 3.748 0.000 -4.709) 6.018 1.842 ( 6.975 0.000 3.872) 7.977 1.904 ( 1.466 0.000 -0.410) 1.522 1.927 ( 4.997 0.000 -0.437) 5.016 1.954 ( 7.403 0.000 -6.350) 9.753 2.091 ( 1.062 0.000 4.309) 4.438 2.095 ( 3.207 0.000 0.671) 3.276 2.133 ( 3.752 0.000 0.766) 3.829 2.236 ( 1.072 0.000 -6.921) 7.004 2.388 ( 3.465 0.000 3.084) 4.639 2.426 ( -0.556 -0.000 3.230) 3.278 2.467 ( -0.559 -0.000 2.403) 2.468 2.539 ( -2.714 -0.000 -2.036) 3.393 2.624 ( -0.742 -0.000 3.481) 3.559 2.644 ( -3.767 -0.000 0.913) 3.876 2.731 ( -1.494 -0.000 -2.235) 2.688 2.731 ( 0.549 0.000 -2.653) 2.710 2.872 ( -6.882 -0.000 0.482) 6.898 2.894 ( -9.869 -0.000 -2.293) 10.132 3.147 ( -2.450 -0.000 10.893) 11.165 3.344 ( -1.585 -0.000 -8.996) 9.135 3.598 ( -7.352 -0.000 0.228) 7.356 3.603 ( -7.322 -0.000 -0.376) 7.331 4.307 ( 6.241 0.000 1.457) 6.409 4.346 ( 6.046 0.000 -2.502) 6.543 4.988 ( -6.353 -0.000 2.558) 6.848 5.025 ( -7.078 -0.000 -1.268) 7.190 5.636 ( -5.261 -0.000 5.914) 7.916 5.759 ( -5.268 -0.000 -6.260) 8.182 5.985 ( 5.994 0.000 2.032) 6.329 6.019 ( 4.086 0.000 -1.438) 4.332======================= Grid point 179 (63/86) =======================q-point: ( 0.25 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.917 ( 5.626 -0.002 3.907) 6.849 0.974 ( 10.255 0.151 -2.093) 10.468 1.143 ( -0.378 0.231 4.591) 4.612 1.263 ( -3.139 0.137 -7.212) 7.866 1.336 ( 4.626 -0.252 4.734) 6.624 1.426 ( 2.183 -0.245 -3.890) 4.467 1.488 ( 3.024 0.067 3.198) 4.402 1.518 ( 3.758 0.012 2.398) 4.458 1.532 ( 0.371 -0.048 0.026) 0.375 1.547 ( -0.948 0.018 -1.724) 1.968 1.597 ( 0.912 0.107 2.774) 2.922 1.713 ( 0.639 0.116 -4.563) 4.609 1.919 ( 0.084 0.093 -1.447) 1.452 1.932 ( 2.785 0.147 -1.715) 3.274 2.031 ( 4.084 0.229 1.190) 4.260 2.064 ( 3.578 0.254 -3.211) 4.814 2.119 ( 1.948 0.052 2.686) 3.319 2.154 ( 3.400 0.244 -1.231) 3.624 2.201 ( 3.764 0.161 1.083) 3.920 2.251 ( -0.045 -0.180 -3.709) 3.714 2.403 ( -0.124 -0.140 4.966) 4.970 2.427 ( 0.594 -0.466 1.032) 1.279 2.464 ( -0.836 -0.144 -0.784) 1.155 2.486 ( -3.433 -0.017 -2.112) 4.031 2.555 ( -3.816 -0.171 2.270) 4.444 2.583 ( -2.922 -0.307 0.230) 2.948 2.713 ( -4.777 0.220 1.632) 5.052 2.721 ( 0.246 0.009 0.176) 0.302 2.772 ( -3.711 0.127 -1.054) 3.860 2.784 ( 0.505 0.025 -3.900) 3.933 3.098 ( -2.387 -0.021 12.029) 12.264 3.311 ( -1.571 0.021 -9.484) 9.613 3.504 ( -2.667 -0.131 0.124) 2.673 3.507 ( -3.000 -0.111 -0.269) 3.014 4.380 ( 1.689 0.268 1.637) 2.368 4.423 ( 2.193 0.304 -2.844) 3.605 4.896 ( -3.168 -0.105 2.496) 4.034 4.931 ( -2.835 -0.122 -1.186) 3.075 5.563 ( -2.456 0.100 5.915) 6.405 5.681 ( -2.731 0.159 -5.642) 6.270 6.078 ( 3.367 0.180 0.090) 3.373 6.079 ( 2.108 0.213 -0.019) 2.119======================= Grid point 180 (64/86) =======================q-point: ( 0.33 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.982 ( 0.053 -0.015 8.171) 8.171 1.113 ( -1.295 -0.011 0.585) 1.421 1.128 ( -3.804 -0.061 -1.105) 3.962 1.158 ( 2.209 0.008 -9.332) 9.590 1.381 ( 1.180 -0.054 3.102) 3.319 1.439 ( 0.935 -0.047 -2.596) 2.759 1.509 ( 0.142 0.044 0.729) 0.744 1.537 ( 0.013 0.018 -2.061) 2.061 1.565 ( -0.112 -0.031 8.659) 8.660 1.572 ( -0.011 0.013 2.337) 2.337 1.609 ( -0.585 0.017 -1.150) 1.290 1.703 ( -0.559 0.026 -1.482) 1.584 1.908 ( -0.441 -0.008 -2.525) 2.563 1.950 ( -0.380 0.011 -3.937) 3.955 2.054 ( -1.095 -0.055 0.956) 1.455 2.082 ( -1.286 -0.024 -2.894) 3.167 2.149 ( 0.123 0.307 2.693) 2.714 2.198 ( -2.942 0.016 -2.043) 3.582 2.234 ( 0.832 0.318 -0.370) 0.965 2.245 ( 0.520 -0.449 -1.281) 1.454 2.408 ( -2.201 -0.443 1.618) 2.767 2.420 ( 0.302 -0.495 -0.660) 0.879 2.459 ( 3.470 0.546 0.481) 3.546 2.470 ( 2.864 0.465 0.202) 2.909 2.530 ( 0.524 0.032 1.754) 1.831 2.562 ( 0.844 -0.180 -1.497) 1.728 2.655 ( -0.735 -0.036 3.685) 3.758 2.715 ( -0.412 -0.002 -2.471) 2.505 2.741 ( -0.214 0.005 2.327) 2.337 2.797 ( 0.026 0.036 -3.587) 3.588 3.074 ( 0.079 0.007 12.208) 12.208 3.294 ( -0.147 -0.022 -9.918) 9.919 3.484 ( 0.423 0.025 0.107) 0.437 3.486 ( 0.502 0.002 -0.124) 0.517 4.382 ( -1.108 -0.008 1.850) 2.157 4.430 ( -1.258 -0.021 -3.110) 3.354 4.870 ( 0.372 0.000 2.778) 2.803 4.911 ( 0.437 0.001 -1.442) 1.507 5.537 ( -0.385 -0.001 5.726) 5.739 5.650 ( -0.591 -0.001 -5.363) 5.396 6.093 ( -0.687 0.017 0.567) 0.891 6.104 ( -0.632 0.006 -0.563) 0.846======================= Grid point 181 (65/86) =======================q-point: (-0.58 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.914 ( -5.764 -0.120 2.523) 6.293 0.947 ( -10.313 -0.622 -1.068) 10.387 1.111 ( -0.341 -0.578 5.485) 5.526 1.246 ( 2.283 -0.275 -7.836) 8.166 1.375 ( -3.574 0.820 4.464) 5.777 1.459 ( -1.012 0.596 -3.167) 3.377 1.478 ( -3.333 -0.190 3.261) 4.667 1.516 ( -3.334 -0.077 1.817) 3.798 1.537 ( -0.256 0.091 -0.160) 0.315 1.543 ( 0.346 -0.056 -1.024) 1.082 1.581 ( -1.275 -0.346 2.549) 2.871 1.696 ( -1.308 -0.323 -4.172) 4.384 1.904 ( -1.077 -0.310 -1.116) 1.581 1.907 ( -4.148 -0.519 -0.504) 4.211 2.009 ( -4.483 -0.172 -0.631) 4.531 2.031 ( -4.145 -0.649 -3.762) 5.635 2.112 ( -2.248 -0.147 0.725) 2.366 2.124 ( -3.459 -0.523 -1.155) 3.684 2.183 ( -2.931 -0.251 2.990) 4.194 2.265 ( -0.675 0.127 -5.208) 5.253 2.412 ( 2.827 0.097 6.514) 7.101 2.487 ( -0.705 0.949 0.591) 1.321 2.495 ( 3.055 0.525 -1.686) 3.529 2.498 ( 1.613 0.629 -0.778) 1.898 2.583 ( 4.706 0.596 2.858) 5.538 2.612 ( 3.399 0.319 0.917) 3.535 2.681 ( 3.538 -0.623 3.232) 4.832 2.714 ( -0.293 -0.261 -0.574) 0.695 2.758 ( 2.667 -0.195 -1.099) 2.892 2.783 ( -1.040 0.035 -5.236) 5.339 3.101 ( 2.529 0.059 11.260) 11.540 3.306 ( 1.350 -0.127 -9.427) 9.524 3.524 ( 3.954 0.424 0.049) 3.977 3.525 ( 4.231 0.388 -0.089) 4.250 4.339 ( -3.814 -0.816 1.488) 4.175 4.377 ( -4.652 -0.929 -2.390) 5.312 4.911 ( 4.101 0.294 2.505) 4.815 4.949 ( 3.903 0.337 -1.367) 4.150 5.549 ( 1.695 -0.269 5.510) 5.771 5.659 ( 1.507 -0.413 -5.263) 5.490 6.051 ( -3.893 -0.495 0.129) 3.927 6.054 ( -4.826 -0.452 -0.111) 4.849======================= Grid point 182 (66/86) =======================q-point: (-0.50 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.771 ( -8.182 -0.036 1.749) 8.366 0.800 ( -6.104 0.164 -0.913) 6.174 1.083 ( -3.128 -0.719 8.846) 9.410 1.218 ( -10.115 0.728 3.879) 10.858 1.251 ( -2.083 -0.290 -6.883) 7.197 1.310 ( -10.836 0.755 -4.244) 11.662 1.444 ( -1.104 0.317 3.898) 4.063 1.519 ( -0.797 0.167 -1.925) 2.090 1.546 ( 0.272 -0.246 -0.585) 0.690 1.547 ( 0.475 -0.116 -0.588) 0.765 1.570 ( 0.243 -0.389 1.022) 1.120 1.646 ( -4.019 -0.662 -4.422) 6.012 1.809 ( -6.165 -0.829 4.185) 7.497 1.877 ( -2.841 -0.918 -0.001) 2.986 1.895 ( -6.165 -0.853 -0.538) 6.247 1.932 ( -5.920 -0.613 -7.564) 9.625 2.081 ( -1.903 -0.300 0.296) 1.950 2.094 ( -0.252 0.039 1.847) 1.865 2.129 ( -3.424 0.023 2.954) 4.522 2.246 ( -1.050 0.221 -6.828) 6.912 2.419 ( -4.497 0.887 2.881) 5.414 2.460 ( -1.823 0.855 0.324) 2.040 2.478 ( 1.874 0.307 6.633) 6.899 2.561 ( 1.902 0.500 -1.078) 2.242 2.636 ( 0.037 0.164 4.324) 4.327 2.665 ( 2.842 0.702 1.390) 3.240 2.718 ( -0.351 -0.293 -2.861) 2.897 2.730 ( 1.341 -0.243 -2.965) 3.263 2.838 ( 6.654 -0.745 -0.066) 6.696 2.861 ( 8.914 -0.992 -3.324) 9.565 3.149 ( 2.259 0.047 10.402) 10.645 3.338 ( 1.686 -0.159 -8.792) 8.954 3.639 ( 8.552 1.211 0.242) 8.641 3.646 ( 8.893 1.199 -0.406) 8.982 4.239 ( -7.624 -1.908 0.989) 7.921 4.265 ( -8.090 -2.252 -1.609) 8.551 5.019 ( 7.332 0.822 2.747) 7.873 5.062 ( 8.310 0.953 -1.559) 8.509 5.611 ( 4.755 -0.655 5.135) 7.029 5.717 ( 4.280 -1.071 -5.295) 6.892 5.930 ( -8.600 -1.345 1.120) 8.776 5.950 ( -7.395 -1.636 -0.918) 7.629======================= Grid point 183 (67/86) =======================q-point: (-0.42 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.633 ( -6.015 2.403 3.482) 7.354 0.682 ( -5.968 1.394 -0.747) 6.174 0.991 ( -7.909 0.412 4.968) 9.349 1.020 ( -10.132 0.634 1.829) 10.316 1.068 ( -11.166 0.915 -0.910) 11.240 1.209 ( -3.482 -0.783 -6.170) 7.128 1.422 ( -1.040 0.771 4.602) 4.781 1.464 ( -7.398 0.259 3.795) 8.319 1.497 ( -4.240 -0.628 2.213) 4.824 1.539 ( -1.954 -0.462 -1.224) 2.352 1.565 ( -4.861 -0.675 -2.860) 5.680 1.599 ( 1.978 -0.033 -7.691) 7.942 1.704 ( -3.358 -0.511 1.487) 3.708 1.755 ( -7.937 -0.854 -2.503) 8.366 1.832 ( -1.819 -1.502 0.703) 2.462 1.878 ( -1.645 -0.819 -4.899) 5.233 2.036 ( -4.727 0.199 2.871) 5.534 2.043 ( -3.906 0.092 1.390) 4.147 2.094 ( 0.374 0.373 2.032) 2.100 2.205 ( -3.482 0.429 -5.468) 6.497 2.331 ( -3.560 0.225 3.500) 4.997 2.398 ( -3.449 0.075 -2.594) 4.316 2.515 ( 1.835 0.407 7.605) 7.834 2.587 ( 1.021 -0.170 -0.842) 1.335 2.613 ( -1.860 -0.194 2.687) 3.273 2.673 ( -1.669 0.458 -1.580) 2.343 2.732 ( 1.818 -0.703 -1.137) 2.256 2.760 ( 1.639 -0.303 -3.695) 4.054 3.004 ( 9.642 -0.990 3.182) 10.201 3.052 ( 8.956 -1.014 -0.256) 9.016 3.197 ( 3.795 -0.190 6.760) 7.755 3.365 ( 1.110 -0.001 -8.698) 8.769 3.799 ( 7.080 1.408 0.983) 7.285 3.821 ( 8.726 1.785 -1.214) 8.989 4.088 ( -8.132 -2.127 1.015) 8.467 4.114 ( -8.226 -3.214 -1.668) 8.988 5.157 ( 7.246 1.401 4.539) 8.665 5.232 ( 9.709 1.824 -3.014) 10.328 5.715 ( -5.364 -1.259 1.288) 5.659 5.723 ( -4.785 -1.340 0.499) 4.994 5.820 ( -2.483 -4.143 1.665) 5.109 5.877 ( 8.132 -3.308 -3.550) 9.469======================= Grid point 184 (68/86) =======================q-point: (-0.33 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.503 ( -5.363 5.850 3.606) 8.717 0.562 ( -5.159 2.933 0.211) 5.938 0.751 ( -14.747 2.251 -1.426) 14.986 0.827 ( -7.556 1.261 -7.202) 10.514 0.931 ( -6.732 -0.033 11.741) 13.534 1.133 ( -5.276 -0.450 -4.916) 7.226 1.210 ( -15.006 0.561 11.132) 18.693 1.384 ( -3.892 0.737 0.903) 4.063 1.418 ( -8.693 -0.797 -5.095) 10.108 1.479 ( 0.429 -0.047 -0.405) 0.592 1.512 ( -1.216 -0.640 0.287) 1.404 1.596 ( -3.163 0.046 -9.387) 9.906 1.679 ( -0.471 -0.638 0.093) 0.799 1.691 ( 1.094 -0.697 -1.291) 1.830 1.827 ( -0.714 -1.538 1.421) 2.212 1.847 ( -2.424 -0.703 -0.212) 2.533 1.912 ( -5.464 -0.185 4.439) 7.042 1.977 ( -4.461 -0.262 -3.914) 5.941 2.108 ( 1.663 0.708 0.605) 1.906 2.143 ( -1.217 0.513 -2.315) 2.665 2.285 ( -2.083 -0.434 3.172) 3.820 2.326 ( -4.506 -0.343 -0.851) 4.598 2.543 ( 0.442 -0.142 5.835) 5.854 2.566 ( -1.385 -0.323 1.761) 2.264 2.590 ( -3.781 -0.064 -2.190) 4.370 2.642 ( 0.843 -0.643 -1.971) 2.237 2.786 ( 1.797 -0.719 -1.049) 2.201 2.794 ( 2.790 -0.788 -1.858) 3.443 3.151 ( 2.132 -0.058 9.526) 9.762 3.190 ( 8.852 -1.024 5.319) 10.378 3.342 ( 9.766 -1.354 -5.121) 11.110 3.382 ( 0.750 0.259 -8.568) 8.604 3.750 ( -11.626 -2.857 2.830) 12.302 3.803 ( -10.930 -4.219 -2.531) 11.987 4.093 ( 7.297 2.594 0.398) 7.754 4.112 ( 7.296 2.155 -1.595) 7.773 5.260 ( 4.084 1.641 6.467) 7.822 5.366 ( 3.205 1.885 -4.120) 5.550 5.480 ( -14.093 -2.806 3.151) 14.711 5.568 ( -10.112 -4.423 -5.882) 12.506 6.001 ( 12.112 -3.762 7.457) 14.712 6.122 ( 13.783 -5.497 -4.892) 15.624======================= Grid point 185 (69/86) =======================q-point: (-0.25 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.371 ( -3.794 8.423 2.944) 9.696 0.459 ( -3.526 4.712 -2.564) 6.419 0.480 ( -11.078 2.921 6.396) 13.121 0.701 ( -5.482 1.469 -11.898) 13.182 0.737 ( -12.733 1.563 15.205) 19.894 1.001 ( -5.421 0.553 14.287) 15.291 1.012 ( -6.209 0.550 -8.732) 10.728 1.279 ( -4.003 -1.254 -13.140) 13.793 1.301 ( -5.671 0.043 6.787) 8.844 1.460 ( -4.097 0.108 -7.628) 8.659 1.522 ( 1.681 -0.362 2.224) 2.811 1.555 ( 1.542 -0.065 -0.851) 1.763 1.702 ( 1.328 -0.878 0.819) 1.791 1.717 ( -0.329 -0.377 -0.293) 0.580 1.759 ( -3.277 -0.633 1.410) 3.623 1.784 ( -4.061 -0.079 -0.205) 4.067 1.917 ( 2.479 -1.765 1.833) 3.553 1.921 ( -0.546 -1.017 1.350) 1.776 2.154 ( 3.417 0.599 -1.752) 3.886 2.158 ( 1.973 0.107 -1.298) 2.364 2.226 ( -3.906 -0.715 -0.716) 4.035 2.248 ( -4.008 -0.877 -1.034) 4.231 2.498 ( -4.479 -0.202 -0.077) 4.484 2.505 ( -3.741 -0.295 -0.490) 3.785 2.582 ( 1.023 -0.678 7.342) 7.444 2.673 ( 1.219 -1.196 -2.433) 2.972 2.813 ( 1.229 -0.678 1.553) 2.093 2.860 ( 2.934 -0.762 -3.162) 4.381 3.177 ( 1.139 0.324 9.927) 9.997 3.328 ( 3.980 -0.779 5.061) 6.486 3.386 ( -0.591 0.379 -8.234) 8.264 3.431 ( -7.499 -0.416 -3.115) 8.131 3.595 ( -11.836 -7.843 1.061) 14.238 3.626 ( 3.675 -5.659 -1.800) 6.984 4.208 ( 5.762 3.815 0.408) 6.922 4.232 ( 5.989 4.379 -2.278) 7.761 5.178 ( -12.864 -1.680 1.370) 13.045 5.212 ( -14.632 -3.183 -2.114) 15.123 5.359 ( 0.885 0.726 9.299) 9.369 5.545 ( 3.136 1.912 -10.039) 10.690 6.251 ( 10.140 -7.147 11.762) 17.095 6.417 ( 11.578 -8.795 -5.727) 15.627======================= Grid point 186 (70/86) =======================q-point: (-0.17 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.279 ( -0.000 9.303 3.806) 10.051 0.357 ( -0.000 2.632 15.166) 15.393 0.380 ( -0.000 5.297 -7.201) 8.940 0.559 ( -0.000 3.095 23.109) 23.315 0.636 ( -0.000 1.416 -14.086) 14.157 0.947 ( -0.000 0.908 -15.586) 15.612 0.957 ( -0.000 0.266 14.442) 14.445 1.231 ( -0.000 0.119 10.026) 10.026 1.255 ( 0.000 -1.409 -14.374) 14.443 1.405 ( -0.000 0.211 -8.166) 8.169 1.548 ( 0.000 -0.208 3.108) 3.115 1.595 ( 0.000 -0.646 -0.799) 1.027 1.670 ( 0.000 -0.033 3.808) 3.808 1.727 ( 0.000 -0.001 -2.189) 2.189 1.740 ( 0.000 -1.233 0.964) 1.565 1.761 ( 0.000 -1.153 -1.516) 1.905 1.929 ( 0.000 -0.803 6.898) 6.944 1.974 ( 0.000 -2.631 2.724) 3.787 2.154 ( 0.000 -0.856 1.630) 1.841 2.189 ( 0.000 -0.844 -1.863) 2.046 2.207 ( 0.000 -0.229 -3.990) 3.997 2.224 ( 0.000 -0.370 -5.450) 5.463 2.435 ( 0.000 -0.048 1.248) 1.249 2.457 ( 0.000 -0.149 -0.967) 0.978 2.597 ( 0.000 -0.633 8.055) 8.080 2.692 ( 0.000 -1.148 -2.625) 2.865 2.835 ( 0.000 -0.665 2.873) 2.949 2.897 ( 0.000 -0.727 -3.344) 3.422 3.194 ( -0.000 0.300 9.115) 9.120 3.301 ( -0.000 0.436 0.139) 0.458 3.304 ( -0.000 0.551 -0.139) 0.569 3.380 ( 0.000 -0.091 -8.820) 8.821 3.555 ( 0.000 -10.130 14.997) 18.098 3.745 ( 0.000 -7.777 -5.891) 9.757 4.245 ( -0.000 4.203 0.020) 4.203 4.268 ( -0.000 4.419 -2.843) 5.254 5.026 ( 0.000 -0.002 0.032) 0.032 5.027 ( 0.000 -0.007 -0.032) 0.033 5.368 ( -0.000 1.325 10.087) 10.174 5.563 ( -0.000 3.911 -10.921) 11.600 6.423 ( 0.000 -13.140 15.008) 19.947 6.599 ( 0.000 -10.938 -5.140) 12.085======================= Grid point 191 (71/86) =======================q-point: ( 0.25 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.982 ( 0.061 0.000 8.170) 8.170 1.113 ( -1.496 -0.000 0.577) 1.603 1.128 ( -4.349 -0.000 -1.125) 4.492 1.158 ( 2.507 0.000 -9.305) 9.637 1.381 ( 1.357 0.000 3.106) 3.390 1.438 ( 1.075 0.000 -2.597) 2.811 1.509 ( 0.171 0.000 0.704) 0.724 1.537 ( 0.019 0.000 -2.052) 2.052 1.565 ( -0.132 -0.000 8.664) 8.665 1.572 ( -0.012 -0.000 2.330) 2.330 1.609 ( -0.675 -0.000 -1.136) 1.322 1.703 ( -0.645 -0.000 -1.497) 1.630 1.908 ( -0.508 -0.000 -2.499) 2.550 1.950 ( -0.445 -0.000 -3.910) 3.936 2.054 ( -1.222 -0.000 0.945) 1.545 2.082 ( -1.487 -0.000 -2.906) 3.264 2.151 ( 0.135 0.000 2.727) 2.730 2.198 ( -3.434 -0.000 -1.812) 3.882 2.239 ( -1.644 -0.000 -1.029) 1.940 2.239 ( 3.202 0.000 -0.888) 3.323 2.406 ( -2.368 -0.000 1.476) 2.790 2.417 ( 0.774 0.000 -0.761) 1.085 2.463 ( 3.557 0.000 0.679) 3.622 2.473 ( 3.177 0.000 0.354) 3.196 2.531 ( 0.575 0.000 1.606) 1.706 2.560 ( 1.008 0.000 -1.481) 1.791 2.654 ( -0.855 -0.000 3.712) 3.809 2.715 ( -0.474 -0.000 -2.470) 2.515 2.741 ( -0.249 -0.000 2.333) 2.346 2.797 ( 0.029 0.000 -3.601) 3.601 3.074 ( 0.090 0.000 12.197) 12.197 3.293 ( -0.170 -0.000 -9.907) 9.909 3.484 ( 0.486 0.000 0.095) 0.496 3.486 ( 0.581 0.000 -0.117) 0.593 4.382 ( -1.280 -0.000 1.846) 2.247 4.430 ( -1.453 -0.000 -3.105) 3.428 4.870 ( 0.430 0.000 2.778) 2.811 4.911 ( 0.504 0.000 -1.442) 1.528 5.537 ( -0.445 -0.000 5.726) 5.743 5.650 ( -0.682 -0.000 -5.364) 5.407 6.093 ( -0.793 -0.000 0.564) 0.973 6.104 ( -0.730 -0.000 -0.559) 0.920======================= Grid point 192 (72/86) =======================q-point: (-0.67 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.913 ( -5.800 -0.052 2.262) 6.226 0.941 ( -10.336 -0.240 -0.917) 10.379 1.106 ( -0.420 -0.207 5.670) 5.689 1.244 ( 2.157 -0.094 -7.919) 8.208 1.382 ( -3.281 0.307 4.372) 5.474 1.464 ( -0.876 0.214 -2.935) 3.070 1.477 ( -3.435 -0.077 3.322) 4.779 1.515 ( -3.217 -0.031 1.647) 3.614 1.538 ( -0.266 0.040 -0.221) 0.348 1.543 ( 0.250 -0.018 -0.910) 0.944 1.578 ( -1.357 -0.136 2.494) 2.842 1.694 ( -1.442 -0.119 -4.123) 4.369 1.902 ( -1.001 -0.117 -1.130) 1.515 1.903 ( -4.594 -0.194 -0.160) 4.601 2.008 ( -4.614 -0.001 -1.084) 4.740 2.025 ( -4.253 -0.276 -3.762) 5.685 2.111 ( -2.368 -0.060 0.467) 2.414 2.120 ( -3.457 -0.187 -1.151) 3.648 2.181 ( -2.730 -0.081 3.221) 4.223 2.266 ( -0.711 0.036 -5.356) 5.404 2.413 ( 3.185 0.038 6.633) 7.358 2.494 ( 1.616 0.229 -0.766) 1.803 2.500 ( 2.294 0.290 -1.075) 2.550 2.503 ( 0.095 0.252 0.024) 0.271 2.588 ( 4.972 0.230 2.795) 5.708 2.614 ( 3.457 0.089 1.167) 3.650 2.676 ( 3.282 -0.231 3.496) 4.801 2.711 ( -0.388 -0.112 -0.704) 0.811 2.756 ( 2.533 -0.060 -1.088) 2.757 2.783 ( -1.101 0.018 -5.431) 5.542 3.102 ( 2.543 0.021 11.118) 11.406 3.305 ( 1.316 -0.050 -9.403) 9.495 3.527 ( 4.167 0.161 0.037) 4.170 3.528 ( 4.449 0.146 -0.068) 4.452 4.333 ( -4.172 -0.304 1.462) 4.432 4.370 ( -5.050 -0.346 -2.318) 5.568 4.913 ( 4.247 0.108 2.506) 4.932 4.952 ( 4.068 0.124 -1.394) 4.302 5.547 ( 1.581 -0.098 5.449) 5.674 5.656 ( 1.328 -0.150 -5.210) 5.379 6.047 ( -4.147 -0.177 0.143) 4.153 6.050 ( -5.039 -0.163 -0.129) 5.044======================= Grid point 193 (73/86) =======================q-point: (-0.58 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.771 ( -7.412 -0.005 1.762) 7.618 0.802 ( -5.682 0.086 -1.129) 5.794 1.076 ( -2.999 -0.389 9.039) 9.531 1.223 ( -9.347 0.250 2.344) 9.640 1.250 ( -2.804 0.019 -5.524) 6.195 1.317 ( -10.872 0.410 -4.127) 11.636 1.447 ( -0.816 0.204 4.068) 4.154 1.520 ( -1.439 -0.061 -0.550) 1.542 1.545 ( 0.497 -0.000 -1.124) 1.229 1.546 ( 0.451 -0.076 -0.984) 1.085 1.567 ( 0.416 -0.228 0.560) 0.734 1.640 ( -4.083 -0.400 -4.398) 6.015 1.801 ( -6.021 -0.473 4.256) 7.388 1.868 ( -3.256 -0.582 0.164) 3.311 1.887 ( -6.445 -0.487 -0.576) 6.489 1.926 ( -5.663 -0.384 -7.895) 9.724 2.079 ( -1.613 -0.154 0.180) 1.630 2.094 ( -0.075 0.024 1.271) 1.274 2.129 ( -3.341 0.045 3.447) 4.801 2.248 ( -0.966 0.128 -6.791) 6.860 2.427 ( -4.940 0.554 2.809) 5.709 2.468 ( -2.535 0.492 -0.426) 2.617 2.481 ( 2.547 0.148 7.679) 8.091 2.566 ( 1.702 0.303 -1.144) 2.073 2.638 ( -0.433 0.042 5.153) 5.171 2.672 ( 2.974 0.525 1.452) 3.351 2.714 ( -0.650 -0.366 -2.196) 2.319 2.728 ( 1.739 -0.098 -3.850) 4.226 2.832 ( 6.202 -0.358 -0.336) 6.221 2.851 ( 8.843 -0.637 -3.644) 9.586 3.149 ( 2.216 0.022 10.265) 10.502 3.337 ( 1.731 -0.097 -8.742) 8.913 3.651 ( 8.929 0.741 0.229) 8.963 3.657 ( 9.321 0.727 -0.405) 9.358 4.221 ( -8.020 -1.146 0.878) 8.149 4.244 ( -8.664 -1.338 -1.395) 8.877 5.027 ( 7.573 0.477 2.790) 8.085 5.071 ( 8.612 0.550 -1.626) 8.781 5.604 ( 4.614 -0.378 4.943) 6.772 5.707 ( 4.005 -0.612 -5.095) 6.509 5.917 ( -9.106 -0.749 0.957) 9.187 5.935 ( -8.054 -0.900 -0.813) 8.145======================= Grid point 194 (74/86) =======================q-point: (-0.50 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.659 ( -4.217 1.954 3.037) 5.552 0.697 ( -5.124 1.152 -0.090) 5.253 0.995 ( -6.412 0.372 7.112) 9.583 1.025 ( -9.870 0.281 1.262) 9.954 1.079 ( -12.352 0.846 -2.805) 12.694 1.201 ( -3.508 -0.647 -6.341) 7.276 1.430 ( -0.910 0.563 4.718) 4.838 1.465 ( -7.644 0.030 4.412) 8.826 1.491 ( -3.765 -0.463 1.968) 4.273 1.534 ( -2.014 -0.307 -1.252) 2.391 1.558 ( -4.844 -0.504 -2.742) 5.589 1.599 ( 2.001 0.012 -7.849) 8.101 1.699 ( -3.324 -0.410 1.398) 3.629 1.745 ( -7.784 -0.754 -2.137) 8.107 1.817 ( -1.989 -1.134 0.802) 2.426 1.870 ( -1.806 -0.628 -5.456) 5.782 2.038 ( -4.798 0.230 2.683) 5.503 2.044 ( -3.802 -0.009 1.121) 3.964 2.098 ( 0.575 0.295 2.339) 2.427 2.209 ( -3.373 0.371 -5.428) 6.402 2.333 ( -3.971 0.101 3.500) 5.294 2.399 ( -3.805 0.023 -2.553) 4.582 2.519 ( 1.523 0.350 7.604) 7.762 2.585 ( 0.762 -0.086 -0.787) 1.099 2.609 ( -2.140 -0.354 3.276) 3.929 2.678 ( -1.922 0.393 -1.630) 2.551 2.725 ( 1.735 -0.571 -1.060) 2.112 2.757 ( 1.435 -0.193 -4.121) 4.368 2.994 ( 9.672 -0.748 2.955) 10.141 3.042 ( 9.244 -0.798 -0.873) 9.319 3.195 ( 3.472 -0.113 7.384) 8.161 3.365 ( 1.241 0.003 -8.635) 8.723 3.814 ( 5.961 1.104 1.136) 6.168 3.840 ( 8.030 1.454 -1.498) 8.297 4.066 ( -6.916 -1.576 0.538) 7.114 4.080 ( -7.608 -2.521 -0.936) 8.069 5.171 ( 7.461 1.035 4.760) 8.911 5.251 ( 10.186 1.361 -3.212) 10.767 5.700 ( -11.310 -1.212 1.050) 11.423 5.710 ( -2.136 -0.853 0.342) 2.325 5.780 ( -1.672 -2.663 2.118) 3.792 5.845 ( 7.788 -2.203 -3.757) 8.923======================= Grid point 195 (75/86) =======================q-point: (-0.42 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.569 ( -3.669 5.226 2.882) 7.006 0.596 ( -4.075 2.780 2.683) 5.616 0.777 ( -14.133 2.115 -2.297) 14.474 0.841 ( -7.410 1.115 -6.815) 10.129 0.931 ( -6.246 -0.071 10.784) 12.462 1.128 ( -4.874 -0.545 -5.458) 7.338 1.215 ( -14.783 0.245 10.792) 18.305 1.393 ( -4.502 0.670 1.372) 4.753 1.409 ( -8.712 -0.759 -4.605) 9.883 1.478 ( 0.600 0.014 -0.435) 0.741 1.506 ( -0.988 -0.486 0.400) 1.172 1.597 ( -3.166 0.137 -9.679) 10.185 1.671 ( -0.509 -0.706 0.056) 0.872 1.683 ( 1.005 -0.748 -1.258) 1.776 1.809 ( -0.283 -1.425 1.655) 2.203 1.838 ( -2.097 -0.704 -0.914) 2.394 1.910 ( -6.186 -0.112 4.511) 7.657 1.974 ( -4.905 -0.224 -3.821) 6.221 2.116 ( 1.762 0.586 0.630) 1.961 2.149 ( -1.299 0.461 -2.105) 2.517 2.280 ( -2.409 -0.414 3.148) 3.985 2.320 ( -4.929 -0.584 -0.752) 5.020 2.542 ( 0.367 -0.133 5.611) 5.624 2.562 ( -1.789 -0.302 1.920) 2.642 2.588 ( -3.299 -0.286 -2.239) 3.997 2.634 ( -0.150 -0.594 -1.643) 1.753 2.779 ( 2.078 -0.502 -1.291) 2.497 2.785 ( 2.448 -0.686 -1.847) 3.142 3.150 ( 2.491 -0.134 8.936) 9.277 3.179 ( 8.767 -0.925 4.837) 10.055 3.328 ( 9.304 -1.067 -4.145) 10.242 3.385 ( 0.901 0.234 -8.421) 8.472 3.721 ( -12.558 -2.131 2.128) 12.914 3.761 ( -12.951 -2.978 -1.941) 13.430 4.119 ( 8.270 1.704 0.446) 8.456 4.136 ( 9.589 1.929 -1.400) 9.881 5.279 ( 4.122 1.613 6.926) 8.220 5.389 ( 0.841 2.092 -3.959) 4.556 5.449 ( -14.194 -2.562 2.460) 14.631 5.519 ( -8.458 -3.990 -4.611) 10.427 5.966 ( 11.699 -2.311 5.482) 13.125 6.065 ( 12.500 -4.161 -4.407) 13.892======================= Grid point 196 (76/86) =======================q-point: (-0.33 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.464 ( -3.201 7.076 3.987) 8.730 0.505 ( -6.514 3.356 8.467) 11.198 0.527 ( -6.314 5.132 -3.606) 8.900 0.718 ( -5.399 1.438 -11.420) 12.714 0.754 ( -11.607 1.247 13.843) 18.108 1.008 ( -5.371 0.580 12.735) 13.834 1.017 ( -5.882 0.331 -8.727) 10.529 1.264 ( -4.417 -1.280 -12.354) 13.183 1.302 ( -5.664 0.107 7.116) 9.095 1.461 ( -3.983 0.162 -7.521) 8.512 1.519 ( 1.757 -0.189 2.111) 2.753 1.555 ( 1.418 -0.042 -1.352) 1.960 1.692 ( 1.278 -0.897 0.777) 1.744 1.711 ( 0.337 -0.600 -0.943) 1.167 1.751 ( -4.096 -0.637 2.100) 4.647 1.783 ( -3.980 -0.135 -0.391) 4.002 1.895 ( 2.253 -1.850 1.897) 3.478 1.909 ( -1.018 -1.008 0.517) 1.523 2.159 ( 1.415 0.140 -0.545) 1.523 2.160 ( 3.021 0.474 -1.693) 3.496 2.216 ( -4.203 -0.937 -0.798) 4.379 2.237 ( -3.868 -0.956 -0.782) 4.060 2.496 ( -4.375 -0.154 -0.237) 4.384 2.501 ( -4.018 -0.330 -0.627) 4.080 2.574 ( 0.853 -0.775 7.027) 7.121 2.658 ( 1.013 -1.366 -2.083) 2.689 2.806 ( 1.296 -0.583 1.442) 2.024 2.851 ( 2.948 -0.736 -3.159) 4.383 3.181 ( 1.223 0.207 9.877) 9.955 3.318 ( 4.560 -0.987 4.733) 6.646 3.391 ( -0.849 0.393 -7.568) 7.626 3.426 ( -6.751 -0.335 -2.808) 7.319 3.525 ( -11.625 -4.403 1.212) 12.490 3.567 ( 2.504 -4.365 -2.912) 5.814 4.247 ( 5.831 2.851 0.916) 6.555 4.279 ( 6.388 3.793 -2.545) 7.853 5.162 ( -12.314 -1.143 0.852) 12.397 5.181 ( -13.884 -2.052 -1.157) 14.083 5.368 ( 2.022 0.732 10.189) 10.414 5.561 ( 4.231 0.848 -9.312) 10.263 6.186 ( 8.651 -4.213 8.267) 12.686 6.323 ( 9.963 -7.176 -5.499) 13.454======================= Grid point 197 (77/86) =======================q-point: (-0.25 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.384 ( -0.000 8.724 4.436) 9.787 0.390 ( -0.000 2.807 13.775) 14.058 0.448 ( -0.000 6.287 -3.559) 7.224 0.595 ( -0.000 3.065 19.862) 20.097 0.654 ( -0.000 1.593 -13.757) 13.849 0.956 ( -0.000 0.569 -15.896) 15.906 0.962 ( -0.000 0.796 13.602) 13.625 1.233 ( -0.000 0.153 10.130) 10.131 1.238 ( 0.000 -1.594 -13.653) 13.746 1.407 ( -0.000 0.254 -8.218) 8.222 1.545 ( 0.000 -0.262 3.137) 3.148 1.591 ( 0.000 -0.195 -0.998) 1.017 1.670 ( 0.000 -0.033 3.848) 3.849 1.725 ( 0.000 -1.404 0.917) 1.677 1.727 ( 0.000 -0.001 -2.199) 2.199 1.747 ( 0.000 -1.254 -1.692) 2.106 1.918 ( 0.000 -1.049 5.812) 5.906 1.943 ( 0.000 -2.613 3.018) 3.992 2.143 ( 0.000 -1.007 1.640) 1.924 2.178 ( 0.000 -0.989 -1.868) 2.113 2.204 ( 0.000 -0.301 -4.223) 4.234 2.222 ( -0.000 0.014 -4.820) 4.820 2.434 ( 0.000 -0.050 1.180) 1.181 2.456 ( 0.000 -0.160 -0.910) 0.924 2.588 ( 0.000 -0.926 7.657) 7.713 2.677 ( 0.000 -1.495 -2.317) 2.758 2.827 ( 0.000 -0.662 2.704) 2.784 2.887 ( 0.000 -0.820 -3.378) 3.476 3.197 ( -0.000 0.198 9.258) 9.260 3.307 ( -0.000 0.513 0.200) 0.551 3.311 ( -0.000 0.611 -0.200) 0.643 3.376 ( 0.000 -0.744 -6.165) 6.209 3.473 ( 0.000 -4.403 9.948) 10.879 3.662 ( 0.000 -6.391 -7.270) 9.680 4.289 ( -0.000 3.227 0.559) 3.275 4.318 ( -0.000 4.309 -2.651) 5.059 5.026 ( 0.000 -0.003 0.029) 0.029 5.027 ( 0.000 -0.008 -0.029) 0.030 5.384 ( -0.000 1.327 11.082) 11.161 5.596 ( -0.000 1.922 -10.790) 10.959 6.309 ( 0.000 -7.143 11.350) 13.410 6.477 ( 0.000 -9.789 -6.111) 11.540======================= Grid point 204 (78/86) =======================q-point: (-0.67 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.771 ( -7.110 -0.000 1.762) 7.325 0.802 ( -5.514 -0.000 -1.206) 5.644 1.074 ( -2.950 -0.000 9.114) 9.580 1.224 ( -8.771 -0.000 1.407) 8.883 1.250 ( -3.386 -0.000 -4.652) 5.754 1.319 ( -10.868 -0.000 -4.084) 11.610 1.449 ( -0.710 -0.000 4.128) 4.188 1.519 ( -1.649 -0.000 -0.029) 1.650 1.545 ( 0.218 0.000 -0.423) 0.476 1.545 ( 0.713 0.000 -1.958) 2.083 1.565 ( 0.536 0.000 0.311) 0.620 1.637 ( -4.108 -0.000 -4.396) 6.016 1.799 ( -5.972 -0.000 4.285) 7.350 1.864 ( -3.417 -0.000 0.225) 3.425 1.884 ( -6.555 -0.000 -0.585) 6.581 1.924 ( -5.568 -0.000 -8.023) 9.766 2.078 ( -1.511 -0.000 0.134) 1.517 2.094 ( -0.014 -0.000 1.069) 1.069 2.130 ( -3.308 -0.000 3.616) 4.901 2.248 ( -0.928 -0.000 -6.776) 6.840 2.431 ( -5.151 -0.000 2.766) 5.847 2.471 ( -2.841 -0.000 -0.732) 2.934 2.482 ( 2.889 0.000 8.110) 8.609 2.567 ( 1.642 0.000 -1.216) 2.043 2.638 ( -0.635 -0.000 5.540) 5.576 2.676 ( 3.131 0.000 1.464) 3.456 2.712 ( -0.743 -0.000 -1.865) 2.008 2.727 ( 1.801 0.000 -4.261) 4.626 2.830 ( 5.960 0.000 -0.417) 5.975 2.848 ( 8.865 0.000 -3.799) 9.645 3.149 ( 2.201 0.000 10.215) 10.449 3.336 ( 1.749 0.000 -8.724) 8.898 3.655 ( 9.078 0.000 0.223) 9.081 3.661 ( 9.487 0.000 -0.403) 9.496 4.214 ( -8.174 -0.000 0.839) 8.217 4.236 ( -8.884 -0.000 -1.319) 8.981 5.030 ( 7.662 0.000 2.806) 8.160 5.074 ( 8.723 0.000 -1.650) 8.877 5.602 ( 4.562 0.000 4.872) 6.674 5.703 ( 3.901 0.000 -5.025) 6.361 5.913 ( -9.281 -0.000 0.903) 9.324 5.930 ( -8.283 -0.000 -0.777) 8.319======================= Grid point 206 (79/86) =======================q-point: (-0.58 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.675 ( -3.116 0.767 2.760) 4.233 0.707 ( -4.593 0.451 0.311) 4.626 0.999 ( -5.263 0.171 8.645) 10.123 1.027 ( -10.190 0.049 0.365) 10.197 1.086 ( -12.881 0.351 -3.593) 13.377 1.195 ( -3.510 -0.267 -6.457) 7.355 1.434 ( -0.833 0.209 4.724) 4.801 1.465 ( -7.940 -0.031 4.834) 9.295 1.487 ( -3.354 -0.168 1.788) 3.804 1.532 ( -2.027 -0.103 -1.256) 2.387 1.554 ( -4.838 -0.190 -2.674) 5.531 1.599 ( 1.988 0.011 -7.875) 8.122 1.695 ( -3.311 -0.157 1.299) 3.560 1.739 ( -7.715 -0.308 -1.908) 7.953 1.807 ( -2.078 -0.422 0.841) 2.281 1.865 ( -1.901 -0.233 -5.780) 6.090 2.041 ( -5.310 0.173 3.052) 6.127 2.043 ( -3.277 -0.089 0.487) 3.314 2.101 ( 0.677 0.113 2.518) 2.610 2.213 ( -3.295 0.152 -5.437) 6.359 2.334 ( -4.236 0.020 3.541) 5.521 2.399 ( -4.049 0.003 -2.516) 4.767 2.522 ( 1.349 0.144 7.575) 7.696 2.585 ( 0.651 -0.013 -0.878) 1.093 2.606 ( -2.352 -0.187 3.744) 4.426 2.682 ( -2.239 0.175 -1.761) 2.854 2.720 ( 1.849 -0.241 -0.928) 2.083 2.755 ( 1.317 -0.065 -4.345) 4.541 2.988 ( 9.684 -0.278 2.821) 10.090 3.035 ( 9.393 -0.304 -1.177) 9.471 3.194 ( 3.318 -0.037 7.694) 8.379 3.365 ( 1.319 0.002 -8.601) 8.702 3.823 ( 5.144 0.424 1.237) 5.308 3.852 ( 7.532 0.586 -1.728) 7.750 4.053 ( -5.970 -0.512 0.180) 5.994 4.059 ( -7.186 -1.053 -0.388) 7.273 5.180 ( 7.593 0.382 4.893) 9.041 5.262 ( 10.500 0.506 -3.332) 11.027 5.690 ( -12.628 -0.473 0.986) 12.675 5.703 ( -3.644 -0.344 0.017) 3.660 5.759 ( -0.194 -0.879 2.451) 2.611 5.827 ( 7.618 -0.761 -3.786) 8.541======================= Grid point 207 (80/86) =======================q-point: (-0.50 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 218Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.615 ( -3.954 2.313 4.536) 6.447 0.626 ( -1.904 2.585 2.378) 3.995 0.798 ( -13.638 1.331 -2.952) 14.017 0.852 ( -7.425 0.667 -6.629) 9.976 0.929 ( -5.771 -0.126 10.125) 11.655 1.122 ( -4.654 -0.412 -5.835) 7.475 1.216 ( -14.628 0.013 10.616) 18.074 1.399 ( -6.641 0.297 -1.946) 6.926 1.402 ( -7.022 -0.378 -0.667) 7.063 1.479 ( 0.750 0.036 -0.473) 0.887 1.501 ( -0.804 -0.250 0.546) 1.003 1.598 ( -3.183 0.126 -9.871) 10.372 1.664 ( -0.520 -0.499 0.028) 0.722 1.675 ( 0.945 -0.505 -1.264) 1.657 1.796 ( -0.089 -0.848 1.849) 2.036 1.831 ( -1.891 -0.437 -1.449) 2.422 1.909 ( -6.610 -0.051 4.517) 8.007 1.972 ( -5.210 -0.126 -3.735) 6.411 2.121 ( 1.804 0.328 0.671) 1.953 2.153 ( -1.395 0.287 -1.961) 2.424 2.276 ( -2.551 -0.259 3.066) 3.997 2.314 ( -5.371 -0.451 -0.552) 5.418 2.541 ( 0.270 -0.070 5.418) 5.425 2.559 ( -2.056 -0.185 2.095) 2.941 2.584 ( -2.766 -0.298 -2.273) 3.593 2.629 ( -1.060 -0.328 -1.531) 1.890 2.774 ( 2.570 -0.194 -1.544) 3.004 2.778 ( 1.929 -0.443 -1.743) 2.637 3.149 ( 2.752 -0.109 8.449) 8.886 3.170 ( 8.728 -0.555 4.497) 9.834 3.318 ( 8.958 -0.565 -3.381) 9.592 3.387 ( 1.012 0.138 -8.327) 8.390 3.702 ( -12.981 -1.114 1.733) 13.144 3.735 ( -13.792 -1.505 -1.617) 13.968 4.133 ( 8.988 0.824 0.678) 9.051 4.154 ( 10.750 1.146 -1.526) 10.918 5.295 ( 4.659 1.125 7.550) 8.943 5.414 ( -2.228 2.294 -3.705) 4.894 5.424 ( -14.714 -1.646 1.655) 14.898 5.477 ( -5.687 -3.262 -4.106) 7.735 5.947 ( 11.513 -1.071 4.162) 12.289 6.028 ( 11.739 -2.183 -3.875) 12.553======================= Grid point 208 (81/86) =======================q-point: (-0.42 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.517 ( -5.882 2.322 10.888) 12.591 0.554 ( -5.796 4.694 2.011) 7.725 0.586 ( -2.637 4.647 -1.744) 5.621 0.733 ( -5.305 1.095 -10.983) 12.247 0.764 ( -11.062 0.462 12.343) 16.581 1.013 ( -5.314 0.328 5.523) 7.671 1.020 ( -5.411 0.122 -3.091) 6.233 1.250 ( -4.737 -0.963 -11.565) 12.535 1.303 ( -5.687 0.112 7.379) 9.317 1.463 ( -3.911 0.144 -7.449) 8.415 1.518 ( 1.876 -0.031 2.047) 2.777 1.554 ( 1.322 0.018 -1.628) 2.097 1.682 ( 1.264 -0.718 0.666) 1.599 1.704 ( 0.789 -0.606 -1.426) 1.739 1.744 ( -4.555 -0.491 2.615) 5.275 1.781 ( -3.891 -0.115 -0.607) 3.940 1.876 ( 1.817 -1.366 1.994) 3.023 1.898 ( -1.273 -0.770 -0.234) 1.506 2.160 ( 1.072 0.123 0.133) 1.088 2.164 ( 2.382 0.202 -1.559) 2.854 2.205 ( -4.743 -0.844 -0.911) 4.903 2.227 ( -3.053 -0.606 -0.604) 3.171 2.494 ( -4.093 -0.082 -0.376) 4.111 2.498 ( -4.335 -0.265 -0.715) 4.402 2.565 ( 0.685 -0.623 6.646) 6.710 2.643 ( 0.837 -1.107 -1.773) 2.252 2.800 ( 1.329 -0.366 1.297) 1.892 2.843 ( 2.957 -0.518 -3.146) 4.349 3.182 ( 1.274 0.082 9.831) 9.914 3.307 ( 4.803 -0.825 4.384) 6.555 3.395 ( -1.151 0.295 -6.931) 7.032 3.423 ( -6.052 -0.195 -2.575) 6.580 3.489 ( -10.543 -2.012 0.652) 10.753 3.527 ( 1.800 -2.587 -3.271) 4.542 4.273 ( 5.833 1.729 1.500) 6.266 4.317 ( 6.799 2.625 -3.053) 7.902 5.151 ( -11.888 -0.644 0.559) 11.919 5.164 ( -13.017 -1.063 -0.668) 13.077 5.375 ( 2.576 0.422 10.417) 10.739 5.567 ( 4.610 0.254 -8.746) 9.890 6.150 ( 8.078 -2.139 5.647) 10.086 6.255 ( 8.984 -4.465 -4.684) 11.072======================= Grid point 209 (82/86) =======================q-point: (-0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 121Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.419 ( -0.000 2.273 12.656) 12.859 0.474 ( -0.000 6.480 7.646) 10.023 0.521 ( -0.000 6.145 -0.182) 6.148 0.626 ( -0.000 2.107 14.987) 15.135 0.672 ( -0.000 1.346 -13.451) 13.518 0.959 ( -0.000 0.037 -13.294) 13.295 0.974 ( -0.000 1.056 9.331) 9.391 1.220 ( 0.000 -1.370 -12.771) 12.844 1.235 ( -0.000 0.148 10.232) 10.233 1.410 ( -0.000 0.230 -8.266) 8.269 1.544 ( 0.000 -0.023 3.005) 3.005 1.589 ( 0.000 -0.075 -1.275) 1.277 1.670 ( 0.000 -0.025 3.886) 3.886 1.709 ( 0.000 -1.272 0.853) 1.531 1.727 ( 0.000 -0.000 -2.207) 2.207 1.733 ( 0.000 -1.169 -1.833) 2.174 1.905 ( 0.000 -1.042 4.631) 4.747 1.915 ( 0.000 -2.148 2.971) 3.666 2.132 ( 0.000 -0.889 1.652) 1.876 2.167 ( 0.000 -0.869 -1.876) 2.068 2.200 ( 0.000 -0.428 -3.751) 3.775 2.224 ( -0.000 0.348 -4.535) 4.548 2.434 ( 0.000 -0.039 1.116) 1.116 2.454 ( 0.000 -0.130 -0.856) 0.865 2.577 ( 0.000 -0.892 7.134) 7.190 2.659 ( 0.000 -1.436 -2.043) 2.498 2.820 ( 0.000 -0.500 2.493) 2.542 2.879 ( 0.000 -0.680 -3.404) 3.471 3.198 ( -0.000 0.062 9.443) 9.444 3.312 ( -0.000 0.444 0.249) 0.509 3.318 ( -0.000 0.516 -0.248) 0.573 3.364 ( 0.000 -1.206 -1.750) 2.125 3.443 ( 0.000 -1.265 3.158) 3.402 3.601 ( 0.000 -4.104 -7.460) 8.514 4.319 ( -0.000 2.146 1.429) 2.579 4.365 ( -0.000 3.612 -3.311) 4.900 5.026 ( 0.000 -0.002 0.026) 0.027 5.027 ( 0.000 -0.007 -0.027) 0.027 5.397 ( -0.000 0.852 11.443) 11.474 5.610 ( -0.000 0.644 -10.054) 10.075 6.248 ( 0.000 -3.641 7.593) 8.421 6.380 ( 0.000 -6.808 -5.555) 8.787======================= Grid point 218 (83/86) =======================q-point: (-0.58 0.42 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.627 ( -4.150 -0.000 5.861) 7.182 0.644 ( -1.021 -0.000 1.530) 1.839 0.806 ( -13.462 -0.000 -3.171) 13.830 0.856 ( -7.484 -0.000 -6.582) 9.967 0.928 ( -5.545 -0.000 9.902) 11.349 1.119 ( -4.590 -0.000 -5.979) 7.537 1.216 ( -14.577 -0.000 10.573) 18.008 1.398 ( -10.153 -0.000 -7.396) 12.561 1.402 ( -3.674 -0.000 4.992) 6.199 1.479 ( 0.812 0.000 -0.490) 0.948 1.500 ( -0.733 -0.000 0.612) 0.955 1.599 ( -3.192 -0.000 -9.943) 10.443 1.661 ( -0.514 -0.000 0.023) 0.514 1.672 ( 0.917 0.000 -1.273) 1.569 1.791 ( -0.036 -0.000 1.924) 1.924 1.829 ( -1.824 -0.000 -1.647) 2.458 1.909 ( -6.750 -0.000 4.512) 8.119 1.971 ( -5.317 -0.000 -3.702) 6.479 2.123 ( 1.811 0.000 0.692) 1.939 2.155 ( -1.440 -0.000 -1.914) 2.395 2.274 ( -2.572 -0.000 3.022) 3.969 2.311 ( -5.566 -0.000 -0.450) 5.584 2.540 ( 0.224 0.000 5.344) 5.348 2.558 ( -2.149 -0.000 2.187) 3.066 2.582 ( -2.539 -0.000 -2.289) 3.418 2.627 ( -1.422 -0.000 -1.530) 2.089 2.774 ( 3.517 0.000 -1.781) 3.942 2.775 ( 0.976 0.000 -1.555) 1.836 3.148 ( 2.836 0.000 8.267) 8.740 3.166 ( 8.732 0.000 4.367) 9.763 3.315 ( 8.832 0.000 -3.091) 9.357 3.388 ( 1.053 0.000 -8.296) 8.362 3.695 ( -13.093 -0.000 1.607) 13.191 3.726 ( -14.004 -0.000 -1.516) 14.086 4.138 ( 9.253 0.000 0.789) 9.287 4.161 ( 11.097 0.000 -1.609) 11.213 5.302 ( 5.176 0.000 7.946) 9.484 5.414 ( -15.326 -0.000 1.212) 15.374 5.440 ( -16.082 -0.000 -1.431) 16.145 5.445 ( 8.196 0.000 -6.178) 10.264 5.940 ( 11.461 0.000 3.713) 12.048 6.016 ( 11.492 0.000 -3.653) 12.059======================= Grid point 220 (84/86) =======================q-point: (-0.50 0.42 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.533 ( -6.801 0.660 11.440) 13.325 0.593 ( -5.935 1.757 2.285) 6.598 0.627 ( -0.417 2.055 -1.177) 2.404 0.743 ( -4.880 0.553 -11.496) 12.501 0.765 ( -11.564 -0.169 12.307) 16.888 1.015 ( -5.583 0.086 -6.806) 8.803 1.021 ( -4.735 0.015 8.148) 9.424 1.242 ( -4.897 -0.359 -11.080) 12.120 1.304 ( -5.714 0.047 7.535) 9.456 1.464 ( -3.882 0.058 -7.415) 8.370 1.518 ( 1.976 0.012 2.051) 2.848 1.555 ( 1.266 0.025 -1.716) 2.132 1.676 ( 1.260 -0.287 0.551) 1.405 1.699 ( 0.967 -0.263 -1.680) 1.956 1.740 ( -4.689 -0.188 2.874) 5.503 1.780 ( -3.834 -0.042 -0.770) 3.911 1.865 ( 1.541 -0.502 2.068) 2.627 1.892 ( -1.456 -0.287 -0.660) 1.624 2.162 ( 0.917 0.052 0.527) 1.059 2.166 ( 1.854 0.030 -1.458) 2.358 2.198 ( -5.143 -0.351 -0.905) 5.234 2.223 ( -2.284 -0.176 -0.592) 2.366 2.494 ( -3.533 -0.015 -0.389) 3.554 2.496 ( -4.883 -0.110 -0.828) 4.954 2.560 ( 0.590 -0.239 6.390) 6.421 2.634 ( 0.735 -0.427 -1.591) 1.804 2.798 ( 1.337 -0.121 1.195) 1.798 2.839 ( 2.963 -0.185 -3.134) 4.316 3.183 ( 1.296 0.016 9.798) 9.883 3.300 ( 4.846 -0.317 4.159) 6.394 3.397 ( -1.378 0.109 -6.523) 6.668 3.422 ( -5.604 -0.061 -2.473) 6.126 3.475 ( -9.731 -0.561 0.223) 9.749 3.507 ( 1.466 -0.841 -3.303) 3.710 4.286 ( 5.846 0.584 1.870) 6.165 4.338 ( 7.039 0.935 -3.424) 7.884 5.147 ( -11.658 -0.206 0.432) 11.667 5.156 ( -12.549 -0.324 -0.493) 12.563 5.378 ( 2.802 0.131 10.455) 10.825 5.568 ( 4.687 0.033 -8.446) 9.659 6.135 ( 7.883 -0.650 4.332) 9.018 6.220 ( 8.541 -1.493 -4.075) 9.581======================= Grid point 221 (85/86) =======================q-point: (-0.42 0.42 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.440 ( -0.000 1.257 11.960) 12.026 0.530 ( -0.000 3.264 11.928) 12.366 0.585 ( -0.000 4.712 3.901) 6.118 0.641 ( -0.000 0.347 8.215) 8.222 0.684 ( -0.000 0.763 -13.239) 13.261 0.958 ( 0.000 -0.145 -14.713) 14.714 0.984 ( -0.000 0.698 9.072) 9.099 1.207 ( 0.000 -0.784 -12.019) 12.045 1.236 ( -0.000 0.092 10.305) 10.306 1.412 ( -0.000 0.138 -8.299) 8.300 1.544 ( -0.000 0.094 2.915) 2.917 1.589 ( -0.000 0.006 -1.324) 1.324 1.670 ( 0.000 -0.012 3.911) 3.911 1.697 ( 0.000 -0.814 0.737) 1.098 1.722 ( 0.000 -0.754 -1.982) 2.121 1.727 ( -0.000 0.000 -2.212) 2.212 1.895 ( 0.000 -0.871 3.293) 3.406 1.896 ( 0.000 -1.021 3.296) 3.450 2.123 ( 0.000 -0.520 1.661) 1.740 2.159 ( 0.000 -0.508 -1.885) 1.952 2.196 ( 0.000 -0.267 -3.028) 3.040 2.228 ( -0.000 0.272 -4.527) 4.535 2.434 ( 0.000 -0.021 1.072) 1.072 2.453 ( 0.000 -0.071 -0.817) 0.820 2.569 ( 0.000 -0.543 6.684) 6.706 2.645 ( 0.000 -0.889 -1.846) 2.049 2.816 ( 0.000 -0.259 2.316) 2.330 2.872 ( 0.000 -0.377 -3.416) 3.437 3.199 ( 0.000 -0.003 9.579) 9.579 3.317 ( -0.000 0.255 0.280) 0.379 3.322 ( -0.000 0.293 -0.280) 0.405 3.352 ( 0.000 -0.767 0.567) 0.954 3.436 ( 0.000 -0.243 -0.491) 0.548 3.566 ( 0.000 -1.923 -7.256) 7.506 4.338 ( -0.000 1.116 2.126) 2.401 4.398 ( -0.000 2.022 -4.025) 4.505 5.026 ( 0.000 -0.001 0.024) 0.024 5.027 ( 0.000 -0.004 -0.025) 0.025 5.404 ( -0.000 0.382 11.503) 11.509 5.614 ( -0.000 0.095 -9.460) 9.461 6.219 ( 0.000 -1.534 5.288) 5.505 6.321 ( 0.000 -3.395 -4.696) 5.795======================= Grid point 233 (86/86) =======================q-point: ( 0.50 -0.50 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.98e-04 2.98e-04 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.448 ( -0.000 0.000 11.726) 11.726 0.549 ( -0.000 0.000 13.924) 13.924 0.620 ( -0.000 0.000 12.819) 12.819 0.636 ( -0.000 0.000 -2.019) 2.019 0.689 ( -0.000 0.000 -13.164) 13.164 0.957 ( -0.000 0.000 -15.469) 15.469 0.989 ( -0.000 0.000 9.076) 9.076 1.203 ( -0.000 0.000 -11.718) 11.718 1.237 ( -0.000 0.000 10.332) 10.332 1.413 ( -0.000 0.000 -8.310) 8.310 1.545 ( -0.000 0.000 2.900) 2.900 1.589 ( -0.000 0.000 -1.300) 1.300 1.669 ( -0.000 0.000 3.920) 3.920 1.692 ( -0.000 0.000 0.673) 0.673 1.717 ( -0.000 0.000 -2.056) 2.056 1.727 ( -0.000 0.000 -2.214) 2.214 1.888 ( -0.000 0.000 2.764) 2.764 1.891 ( -0.000 0.000 3.437) 3.437 2.120 ( -0.000 0.000 1.664) 1.664 2.156 ( -0.000 0.000 -1.888) 1.888 2.194 ( -0.000 0.000 -2.715) 2.715 2.230 ( -0.000 0.000 -4.541) 4.541 2.434 ( -0.000 0.000 1.056) 1.056 2.452 ( -0.000 0.000 -0.803) 0.803 2.565 ( -0.000 0.000 6.507) 6.507 2.640 ( -0.000 0.000 -1.773) 1.773 2.814 ( -0.000 0.000 2.246) 2.246 2.870 ( -0.000 0.000 -3.419) 3.419 3.199 ( -0.000 0.000 9.626) 9.626 3.318 ( -0.000 0.000 0.291) 0.291 3.324 ( -0.000 0.000 -0.290) 0.290 3.347 ( -0.000 0.000 1.085) 1.085 3.435 ( -0.000 0.000 -1.418) 1.418 3.555 ( -0.000 0.000 -7.141) 7.141 4.345 ( -0.000 0.000 2.380) 2.380 4.410 ( -0.000 0.000 -4.309) 4.309 5.026 ( -0.000 0.000 0.024) 0.024 5.027 ( -0.000 0.000 -0.024) 0.024 5.406 ( -0.000 0.000 11.494) 11.494 5.614 ( -0.000 0.000 -9.241) 9.241 6.211 ( -0.000 0.000 4.532) 4.532 6.301 ( -0.000 0.000 -4.330) 4.330=================== 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 3/18144 10.0 51.413 6.451 43.673 0.000 0.000 -0.000 3/18144 20.0 24.461 2.502 19.396 0.000 0.000 -0.000 3/18144 30.0 13.959 1.476 10.969 0.000 0.000 -0.000 3/18144 40.0 9.567 1.046 7.493 0.000 0.000 -0.000 3/18144 50.0 7.268 0.814 5.672 0.000 0.000 -0.000 3/18144 60.0 5.871 0.670 4.561 0.000 0.000 -0.000 3/18144 70.0 4.936 0.571 3.816 0.000 0.000 -0.000 3/18144 80.0 4.265 0.498 3.282 0.000 0.000 -0.000 3/18144 90.0 3.760 0.442 2.881 0.000 0.000 -0.000 3/18144 100.0 3.365 0.398 2.568 0.000 0.000 -0.000 3/18144 110.0 3.047 0.362 2.318 0.000 0.000 -0.000 3/18144 120.0 2.785 0.332 2.113 0.000 0.000 -0.000 3/18144 130.0 2.566 0.307 1.942 0.000 0.000 -0.000 3/18144 140.0 2.379 0.285 1.797 0.000 0.000 -0.000 3/18144 150.0 2.218 0.266 1.672 0.000 0.000 -0.000 3/18144 160.0 2.077 0.250 1.564 0.000 0.000 -0.000 3/18144 170.0 1.954 0.235 1.469 0.000 0.000 -0.000 3/18144 180.0 1.844 0.222 1.385 0.000 0.000 -0.000 3/18144 190.0 1.747 0.211 1.310 0.000 0.000 -0.000 3/18144 200.0 1.659 0.200 1.243 0.000 0.000 -0.000 3/18144 210.0 1.579 0.191 1.183 0.000 0.000 -0.000 3/18144 220.0 1.507 0.182 1.128 0.000 0.000 -0.000 3/18144 230.0 1.442 0.174 1.078 0.000 0.000 -0.000 3/18144 240.0 1.381 0.167 1.033 0.000 0.000 -0.000 3/18144 250.0 1.326 0.160 0.991 0.000 0.000 -0.000 3/18144 260.0 1.275 0.154 0.952 0.000 0.000 -0.000 3/18144 270.0 1.228 0.149 0.917 0.000 0.000 -0.000 3/18144 280.0 1.184 0.143 0.883 0.000 0.000 -0.000 3/18144 290.0 1.143 0.138 0.853 0.000 0.000 -0.000 3/18144 300.0 1.105 0.134 0.824 0.000 0.000 -0.000 3/18144 310.0 1.069 0.130 0.797 0.000 0.000 -0.000 3/18144 320.0 1.036 0.126 0.772 0.000 0.000 -0.000 3/18144 330.0 1.004 0.122 0.748 0.000 0.000 -0.000 3/18144 340.0 0.975 0.118 0.726 0.000 0.000 -0.000 3/18144 350.0 0.947 0.115 0.705 0.000 0.000 -0.000 3/18144 360.0 0.921 0.112 0.686 0.000 0.000 -0.000 3/18144 370.0 0.896 0.109 0.667 0.000 0.000 -0.000 3/18144 380.0 0.872 0.106 0.649 0.000 0.000 -0.000 3/18144 390.0 0.850 0.103 0.633 0.000 0.000 -0.000 3/18144 400.0 0.828 0.101 0.617 0.000 0.000 -0.000 3/18144 410.0 0.808 0.098 0.602 0.000 0.000 -0.000 3/18144 420.0 0.789 0.096 0.587 0.000 0.000 -0.000 3/18144 430.0 0.771 0.094 0.574 0.000 0.000 -0.000 3/18144 440.0 0.753 0.091 0.560 0.000 0.000 -0.000 3/18144 450.0 0.736 0.089 0.548 0.000 0.000 -0.000 3/18144 460.0 0.720 0.087 0.536 0.000 0.000 -0.000 3/18144 470.0 0.705 0.086 0.525 0.000 0.000 -0.000 3/18144 480.0 0.690 0.084 0.514 0.000 0.000 -0.000 3/18144 490.0 0.676 0.082 0.503 0.000 0.000 -0.000 3/18144 500.0 0.663 0.080 0.493 0.000 0.000 -0.000 3/18144 510.0 0.650 0.079 0.483 0.000 0.000 -0.000 3/18144 520.0 0.637 0.077 0.474 0.000 0.000 -0.000 3/18144 530.0 0.625 0.076 0.465 0.000 0.000 -0.000 3/18144 540.0 0.614 0.075 0.456 0.000 0.000 -0.000 3/18144 550.0 0.603 0.073 0.448 0.000 0.000 -0.000 3/18144 560.0 0.592 0.072 0.440 0.000 0.000 -0.000 3/18144 570.0 0.582 0.071 0.432 0.000 0.000 -0.000 3/18144 580.0 0.572 0.069 0.425 0.000 0.000 -0.000 3/18144 590.0 0.562 0.068 0.418 0.000 0.000 -0.000 3/18144 600.0 0.552 0.067 0.411 0.000 0.000 -0.000 3/18144 610.0 0.543 0.066 0.404 0.000 0.000 -0.000 3/18144 620.0 0.535 0.065 0.397 0.000 0.000 -0.000 3/18144 630.0 0.526 0.064 0.391 0.000 0.000 -0.000 3/18144 640.0 0.518 0.063 0.385 0.000 0.000 -0.000 3/18144 650.0 0.510 0.062 0.379 0.000 0.000 -0.000 3/18144 660.0 0.502 0.061 0.373 0.000 0.000 -0.000 3/18144 670.0 0.495 0.060 0.368 0.000 0.000 -0.000 3/18144 680.0 0.488 0.059 0.362 0.000 0.000 -0.000 3/18144 690.0 0.480 0.058 0.357 0.000 0.000 -0.000 3/18144 700.0 0.474 0.058 0.352 0.000 0.000 -0.000 3/18144 710.0 0.467 0.057 0.347 0.000 0.000 -0.000 3/18144 720.0 0.460 0.056 0.342 0.000 0.000 -0.000 3/18144 730.0 0.454 0.055 0.337 0.000 0.000 -0.000 3/18144 740.0 0.448 0.054 0.333 0.000 0.000 -0.000 3/18144 750.0 0.442 0.054 0.328 0.000 0.000 -0.000 3/18144 760.0 0.436 0.053 0.324 0.000 0.000 -0.000 3/18144 770.0 0.431 0.052 0.320 0.000 0.000 -0.000 3/18144 780.0 0.425 0.052 0.316 0.000 0.000 -0.000 3/18144 790.0 0.420 0.051 0.312 0.000 0.000 -0.000 3/18144 800.0 0.414 0.050 0.308 0.000 0.000 -0.000 3/18144 810.0 0.409 0.050 0.304 0.000 0.000 -0.000 3/18144 820.0 0.404 0.049 0.300 0.000 0.000 -0.000 3/18144 830.0 0.399 0.049 0.297 0.000 0.000 -0.000 3/18144 840.0 0.395 0.048 0.293 0.000 0.000 -0.000 3/18144 850.0 0.390 0.047 0.290 0.000 0.000 -0.000 3/18144 860.0 0.386 0.047 0.286 0.000 0.000 -0.000 3/18144 870.0 0.381 0.046 0.283 0.000 0.000 -0.000 3/18144 880.0 0.377 0.046 0.280 0.000 0.000 -0.000 3/18144 890.0 0.373 0.045 0.277 0.000 0.000 -0.000 3/18144 900.0 0.368 0.045 0.274 0.000 0.000 -0.000 3/18144 910.0 0.364 0.044 0.271 0.000 0.000 -0.000 3/18144 920.0 0.360 0.044 0.268 0.000 0.000 -0.000 3/18144 930.0 0.357 0.043 0.265 0.000 0.000 -0.000 3/18144 940.0 0.353 0.043 0.262 0.000 0.000 -0.000 3/18144 950.0 0.349 0.042 0.259 0.000 0.000 -0.000 3/18144 960.0 0.345 0.042 0.257 0.000 0.000 -0.000 3/18144 970.0 0.342 0.042 0.254 0.000 0.000 -0.000 3/18144 980.0 0.338 0.041 0.251 0.000 0.000 -0.000 3/18144 990.0 0.335 0.041 0.249 0.000 0.000 -0.000 3/18144 1000.0 0.332 0.040 0.246 0.000 0.000 -0.000 3/18144Thermal conductivity related properties were written into "kappa-m12123.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-09 02:40:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|