----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:12:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.295668850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.558941349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.982032109999995 Atomic positions (fractional): *1 Yb 0.83597846724627 0.75000000000000 0.94383867184784 173.054 2 Yb 0.33597846724627 0.75000000000000 0.55616132815216 173.054 3 Yb 0.66402153275373 0.25000000000000 0.44383867184784 173.054 4 Yb 0.16402153275373 0.25000000000000 0.05616132815216 173.054 *5 Rb 0.06690581816210 0.75000000000000 0.32443593348521 85.468 6 Rb 0.93309418183790 0.25000000000000 0.67556406651479 85.468 7 Rb 0.43309418183790 0.25000000000000 0.82443593348521 85.468 8 Rb 0.56690581816210 0.75000000000000 0.17556406651479 85.468 *9 I 0.52459542359777 0.25000000000000 0.60570174907322 126.904 *10 I 0.71048040430382 0.75000000000000 0.78435666028248 126.904 11 I 0.21048040430382 0.75000000000000 0.71564333971752 126.904 *12 I 0.16507401002457 0.25000000000000 0.49219460622148 126.904 13 I 0.78951959569618 0.25000000000000 0.28435666028248 126.904 14 I 0.83492598997543 0.75000000000000 0.50780539377852 126.904 15 I 0.02459542359777 0.25000000000000 0.89429825092678 126.904 16 I 0.33492598997543 0.75000000000000 0.99219460622148 126.904 17 I 0.47540457640223 0.75000000000000 0.39429825092678 126.904 18 I 0.97540457640223 0.75000000000000 0.10570174907322 126.904 19 I 0.66507401002457 0.25000000000000 0.00780539377852 126.904 20 I 0.28951959569618 0.25000000000000 0.21564333971753 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.295668850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.558941349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.982032109999995 Atomic positions (fractional): *1 Yb 0.83597846724627 0.75000000000000 0.94383867184784 173.054 > 1 2 Yb 0.33597846724627 0.75000000000000 0.55616132815216 173.054 > 2 3 Yb 0.66402153275373 0.25000000000000 0.44383867184784 173.054 > 3 4 Yb 0.16402153275373 0.25000000000000 0.05616132815216 173.054 > 4 *5 Rb 0.06690581816210 0.75000000000000 0.32443593348521 85.468 > 5 6 Rb 0.93309418183790 0.25000000000000 0.67556406651479 85.468 > 6 7 Rb 0.43309418183790 0.25000000000000 0.82443593348521 85.468 > 7 8 Rb 0.56690581816210 0.75000000000000 0.17556406651479 85.468 > 8 *9 I 0.52459542359777 0.25000000000000 0.60570174907322 126.904 > 9 *10 I 0.71048040430382 0.75000000000000 0.78435666028248 126.904 > 10 11 I 0.21048040430382 0.75000000000000 0.71564333971752 126.904 > 11 *12 I 0.16507401002457 0.25000000000000 0.49219460622148 126.904 > 12 13 I 0.78951959569618 0.25000000000000 0.28435666028248 126.904 > 13 14 I 0.83492598997543 0.75000000000000 0.50780539377852 126.904 > 14 15 I 0.02459542359777 0.25000000000000 0.89429825092678 126.904 > 15 16 I 0.33492598997543 0.75000000000000 0.99219460622148 126.904 > 16 17 I 0.47540457640223 0.75000000000000 0.39429825092678 126.904 > 17 18 I 0.97540457640223 0.75000000000000 0.10570174907322 126.904 > 18 19 I 0.66507401002457 0.25000000000000 0.00780539377852 126.904 > 19 20 I 0.28951959569618 0.25000000000000 0.21564333971753 126.904 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.591337700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.676824049999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.982032109999995 Atomic positions (fractional): *1 Yb 0.41798923362313 0.25000000000000 0.94383867184784 173.054 > 1 2 Yb 0.91798923362313 0.25000000000000 0.94383867184784 173.054 > 1 3 Yb 0.41798923362313 0.58333333333333 0.94383867184784 173.054 > 1 4 Yb 0.91798923362313 0.58333333333333 0.94383867184784 173.054 > 1 5 Yb 0.41798923362313 0.91666666666667 0.94383867184784 173.054 > 1 6 Yb 0.91798923362313 0.91666666666667 0.94383867184784 173.054 > 1 7 Yb 0.16798923362313 0.25000000000000 0.55616132815216 173.054 > 2 8 Yb 0.66798923362313 0.25000000000000 0.55616132815216 173.054 > 2 9 Yb 0.16798923362313 0.58333333333333 0.55616132815216 173.054 > 2 10 Yb 0.66798923362313 0.58333333333333 0.55616132815216 173.054 > 2 11 Yb 0.16798923362313 0.91666666666667 0.55616132815216 173.054 > 2 12 Yb 0.66798923362313 0.91666666666667 0.55616132815216 173.054 > 2 13 Yb 0.33201076637687 0.08333333333333 0.44383867184784 173.054 > 3 14 Yb 0.83201076637687 0.08333333333333 0.44383867184784 173.054 > 3 15 Yb 0.33201076637687 0.41666666666667 0.44383867184784 173.054 > 3 16 Yb 0.83201076637687 0.41666666666667 0.44383867184784 173.054 > 3 17 Yb 0.33201076637687 0.75000000000000 0.44383867184784 173.054 > 3 18 Yb 0.83201076637687 0.75000000000000 0.44383867184784 173.054 > 3 19 Yb 0.08201076637687 0.08333333333333 0.05616132815216 173.054 > 4 20 Yb 0.58201076637687 0.08333333333333 0.05616132815216 173.054 > 4 21 Yb 0.08201076637687 0.41666666666667 0.05616132815216 173.054 > 4 22 Yb 0.58201076637687 0.41666666666667 0.05616132815216 173.054 > 4 23 Yb 0.08201076637687 0.75000000000000 0.05616132815216 173.054 > 4 24 Yb 0.58201076637687 0.75000000000000 0.05616132815216 173.054 > 4 *25 Rb 0.03345290908105 0.25000000000000 0.32443593348521 85.468 > 5 26 Rb 0.53345290908105 0.25000000000000 0.32443593348521 85.468 > 5 27 Rb 0.03345290908105 0.58333333333333 0.32443593348521 85.468 > 5 28 Rb 0.53345290908105 0.58333333333333 0.32443593348521 85.468 > 5 29 Rb 0.03345290908105 0.91666666666667 0.32443593348521 85.468 > 5 30 Rb 0.53345290908105 0.91666666666667 0.32443593348521 85.468 > 5 31 Rb 0.46654709091895 0.08333333333333 0.67556406651479 85.468 > 6 32 Rb 0.96654709091895 0.08333333333333 0.67556406651479 85.468 > 6 33 Rb 0.46654709091895 0.41666666666667 0.67556406651479 85.468 > 6 34 Rb 0.96654709091895 0.41666666666667 0.67556406651479 85.468 > 6 35 Rb 0.46654709091895 0.75000000000000 0.67556406651479 85.468 > 6 36 Rb 0.96654709091895 0.75000000000000 0.67556406651479 85.468 > 6 37 Rb 0.21654709091895 0.08333333333333 0.82443593348521 85.468 > 7 38 Rb 0.71654709091895 0.08333333333333 0.82443593348521 85.468 > 7 39 Rb 0.21654709091895 0.41666666666667 0.82443593348521 85.468 > 7 40 Rb 0.71654709091895 0.41666666666667 0.82443593348521 85.468 > 7 41 Rb 0.21654709091895 0.75000000000000 0.82443593348521 85.468 > 7 42 Rb 0.71654709091895 0.75000000000000 0.82443593348521 85.468 > 7 43 Rb 0.28345290908105 0.25000000000000 0.17556406651479 85.468 > 8 44 Rb 0.78345290908105 0.25000000000000 0.17556406651479 85.468 > 8 45 Rb 0.28345290908105 0.58333333333333 0.17556406651479 85.468 > 8 46 Rb 0.78345290908105 0.58333333333333 0.17556406651479 85.468 > 8 47 Rb 0.28345290908105 0.91666666666667 0.17556406651479 85.468 > 8 48 Rb 0.78345290908105 0.91666666666667 0.17556406651479 85.468 > 8 *49 I 0.26229771179889 0.08333333333333 0.60570174907322 126.904 > 9 50 I 0.76229771179889 0.08333333333333 0.60570174907322 126.904 > 9 51 I 0.26229771179889 0.41666666666667 0.60570174907322 126.904 > 9 52 I 0.76229771179889 0.41666666666667 0.60570174907322 126.904 > 9 53 I 0.26229771179889 0.75000000000000 0.60570174907322 126.904 > 9 54 I 0.76229771179889 0.75000000000000 0.60570174907322 126.904 > 9 *55 I 0.35524020215191 0.25000000000000 0.78435666028248 126.904 > 10 56 I 0.85524020215191 0.25000000000000 0.78435666028248 126.904 > 10 57 I 0.35524020215191 0.58333333333333 0.78435666028248 126.904 > 10 58 I 0.85524020215191 0.58333333333333 0.78435666028248 126.904 > 10 59 I 0.35524020215191 0.91666666666667 0.78435666028248 126.904 > 10 60 I 0.85524020215191 0.91666666666667 0.78435666028248 126.904 > 10 61 I 0.10524020215191 0.25000000000000 0.71564333971752 126.904 > 11 62 I 0.60524020215191 0.25000000000000 0.71564333971752 126.904 > 11 63 I 0.10524020215191 0.58333333333333 0.71564333971752 126.904 > 11 64 I 0.60524020215191 0.58333333333333 0.71564333971752 126.904 > 11 65 I 0.10524020215191 0.91666666666667 0.71564333971752 126.904 > 11 66 I 0.60524020215191 0.91666666666667 0.71564333971752 126.904 > 11 *67 I 0.08253700501229 0.08333333333333 0.49219460622148 126.904 > 12 68 I 0.58253700501229 0.08333333333333 0.49219460622148 126.904 > 12 69 I 0.08253700501229 0.41666666666667 0.49219460622148 126.904 > 12 70 I 0.58253700501229 0.41666666666667 0.49219460622148 126.904 > 12 71 I 0.08253700501229 0.75000000000000 0.49219460622148 126.904 > 12 72 I 0.58253700501229 0.75000000000000 0.49219460622148 126.904 > 12 73 I 0.39475979784809 0.08333333333333 0.28435666028248 126.904 > 13 74 I 0.89475979784809 0.08333333333333 0.28435666028248 126.904 > 13 75 I 0.39475979784809 0.41666666666667 0.28435666028248 126.904 > 13 76 I 0.89475979784809 0.41666666666667 0.28435666028248 126.904 > 13 77 I 0.39475979784809 0.75000000000000 0.28435666028248 126.904 > 13 78 I 0.89475979784809 0.75000000000000 0.28435666028248 126.904 > 13 79 I 0.41746299498771 0.25000000000000 0.50780539377852 126.904 > 14 80 I 0.91746299498771 0.25000000000000 0.50780539377852 126.904 > 14 81 I 0.41746299498771 0.58333333333333 0.50780539377852 126.904 > 14 82 I 0.91746299498771 0.58333333333333 0.50780539377852 126.904 > 14 83 I 0.41746299498771 0.91666666666667 0.50780539377852 126.904 > 14 84 I 0.91746299498771 0.91666666666667 0.50780539377852 126.904 > 14 85 I 0.01229771179889 0.08333333333333 0.89429825092678 126.904 > 15 86 I 0.51229771179889 0.08333333333333 0.89429825092678 126.904 > 15 87 I 0.01229771179889 0.41666666666667 0.89429825092678 126.904 > 15 88 I 0.51229771179889 0.41666666666667 0.89429825092678 126.904 > 15 89 I 0.01229771179889 0.75000000000000 0.89429825092678 126.904 > 15 90 I 0.51229771179889 0.75000000000000 0.89429825092678 126.904 > 15 91 I 0.16746299498771 0.25000000000000 0.99219460622148 126.904 > 16 92 I 0.66746299498771 0.25000000000000 0.99219460622148 126.904 > 16 93 I 0.16746299498771 0.58333333333333 0.99219460622148 126.904 > 16 94 I 0.66746299498771 0.58333333333333 0.99219460622148 126.904 > 16 95 I 0.16746299498771 0.91666666666667 0.99219460622148 126.904 > 16 96 I 0.66746299498771 0.91666666666667 0.99219460622148 126.904 > 16 97 I 0.23770228820111 0.25000000000000 0.39429825092678 126.904 > 17 98 I 0.73770228820111 0.25000000000000 0.39429825092678 126.904 > 17 99 I 0.23770228820111 0.58333333333333 0.39429825092678 126.904 > 17 100 I 0.73770228820111 0.58333333333333 0.39429825092678 126.904 > 17 101 I 0.23770228820111 0.91666666666667 0.39429825092678 126.904 > 17 102 I 0.73770228820111 0.91666666666667 0.39429825092678 126.904 > 17 103 I 0.48770228820111 0.25000000000000 0.10570174907322 126.904 > 18 104 I 0.98770228820111 0.25000000000000 0.10570174907322 126.904 > 18 105 I 0.48770228820111 0.58333333333333 0.10570174907322 126.904 > 18 106 I 0.98770228820111 0.58333333333333 0.10570174907322 126.904 > 18 107 I 0.48770228820111 0.91666666666667 0.10570174907322 126.904 > 18 108 I 0.98770228820111 0.91666666666667 0.10570174907322 126.904 > 18 109 I 0.33253700501229 0.08333333333333 0.00780539377852 126.904 > 19 110 I 0.83253700501229 0.08333333333333 0.00780539377852 126.904 > 19 111 I 0.33253700501229 0.41666666666667 0.00780539377852 126.904 > 19 112 I 0.83253700501229 0.41666666666667 0.00780539377852 126.904 > 19 113 I 0.33253700501229 0.75000000000000 0.00780539377852 126.904 > 19 114 I 0.83253700501229 0.75000000000000 0.00780539377852 126.904 > 19 115 I 0.14475979784809 0.08333333333333 0.21564333971753 126.904 > 20 116 I 0.64475979784809 0.08333333333333 0.21564333971753 126.904 > 20 117 I 0.14475979784809 0.41666666666667 0.21564333971753 126.904 > 20 118 I 0.64475979784809 0.41666666666667 0.21564333971753 126.904 > 20 119 I 0.14475979784809 0.75000000000000 0.21564333971753 126.904 > 20 120 I 0.64475979784809 0.75000000000000 0.21564333971753 126.904 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7249183 0.0000000 0.0000000 0.0000000 3.8628998 0.0000000 0.0000000 0.0000000 3.6957286 -------------------------- Born effective charges -------------------------- 1 Yb 2.0411598 0.0000000 0.2233121 0.0000000 2.6307509 0.0000000 0.2346399 0.0000000 2.0542229 2 Yb 2.0411598 0.0000000 -0.2233121 0.0000000 2.6307509 0.0000000 -0.2346399 0.0000000 2.0542229 3 Yb 2.0411598 0.0000000 -0.2233121 0.0000000 2.6307509 0.0000000 -0.2346399 0.0000000 2.0542229 4 Yb 2.0411598 0.0000000 0.2233121 0.0000000 2.6307509 0.0000000 0.2346399 0.0000000 2.0542229 5 Rb 1.3869367 0.0000000 0.0291009 0.0000000 1.1598924 0.0000000 -0.0664141 0.0000000 1.4076411 6 Rb 1.3869367 0.0000000 0.0291009 0.0000000 1.1598924 0.0000000 -0.0664141 0.0000000 1.4076411 7 Rb 1.3869367 0.0000000 -0.0291009 0.0000000 1.1598924 0.0000000 0.0664141 0.0000000 1.4076411 8 Rb 1.3869367 0.0000000 -0.0291009 0.0000000 1.1598924 0.0000000 0.0664141 0.0000000 1.4076411 9 I -1.1223346 0.0000000 0.1418194 0.0000000 -1.2614343 0.0000000 0.1618089 0.0000000 -1.0797256 10 I -1.2017062 0.0000000 -0.1685265 0.0000000 -0.9579910 0.0000000 -0.1747090 0.0000000 -1.4161980 11 I -1.2017062 0.0000000 0.1685265 0.0000000 -0.9579910 0.0000000 0.1747090 0.0000000 -1.4161980 12 I -1.1040557 0.0000000 -0.2528850 0.0000000 -1.5712181 0.0000000 -0.2273377 0.0000000 -0.9659404 13 I -1.2017062 0.0000000 0.1685265 0.0000000 -0.9579910 0.0000000 0.1747090 0.0000000 -1.4161980 14 I -1.1040557 0.0000000 -0.2528850 0.0000000 -1.5712181 0.0000000 -0.2273377 0.0000000 -0.9659404 15 I -1.1223346 0.0000000 -0.1418194 0.0000000 -1.2614343 0.0000000 -0.1618089 0.0000000 -1.0797256 16 I -1.1040557 0.0000000 0.2528850 0.0000000 -1.5712181 0.0000000 0.2273377 0.0000000 -0.9659404 17 I -1.1223346 0.0000000 0.1418194 0.0000000 -1.2614343 0.0000000 0.1618089 0.0000000 -1.0797256 18 I -1.1223346 0.0000000 -0.1418194 0.0000000 -1.2614343 0.0000000 -0.1618089 0.0000000 -1.0797256 19 I -1.1040557 0.0000000 0.2528850 0.0000000 -1.5712181 0.0000000 0.2273377 0.0000000 -0.9659404 20 I -1.2017062 0.0000000 -0.1685265 0.0000000 -0.9579910 0.0000000 -0.1747090 0.0000000 -1.4161980 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.191 Solver_block: 200 / 320 - Time: 2.156 Solver_block: 300 / 320 - Time: 2.158 Solver_block: 320 / 320 - Time: 0.536 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.082 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:12:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:12:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.295668850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.558941349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.982032109999995 Atomic positions (fractional): 1 Yb 0.83597846724627 0.75000000000000 0.94383867184784 173.054 2 Yb 0.33597846724627 0.75000000000000 0.55616132815216 173.054 3 Yb 0.66402153275373 0.25000000000000 0.44383867184784 173.054 4 Yb 0.16402153275373 0.25000000000000 0.05616132815216 173.054 5 Rb 0.06690581816210 0.75000000000000 0.32443593348521 85.468 6 Rb 0.93309418183790 0.25000000000000 0.67556406651479 85.468 7 Rb 0.43309418183790 0.25000000000000 0.82443593348521 85.468 8 Rb 0.56690581816210 0.75000000000000 0.17556406651479 85.468 9 I 0.52459542359777 0.25000000000000 0.60570174907322 126.904 10 I 0.71048040430382 0.75000000000000 0.78435666028248 126.904 11 I 0.21048040430382 0.75000000000000 0.71564333971752 126.904 12 I 0.16507401002457 0.25000000000000 0.49219460622148 126.904 13 I 0.78951959569618 0.25000000000000 0.28435666028248 126.904 14 I 0.83492598997543 0.75000000000000 0.50780539377852 126.904 15 I 0.02459542359777 0.25000000000000 0.89429825092678 126.904 16 I 0.33492598997543 0.75000000000000 0.99219460622148 126.904 17 I 0.47540457640223 0.75000000000000 0.39429825092678 126.904 18 I 0.97540457640223 0.75000000000000 0.10570174907322 126.904 19 I 0.66507401002457 0.25000000000000 0.00780539377852 126.904 20 I 0.28951959569618 0.25000000000000 0.21564333971753 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.591337700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.676824049999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.982032109999995 Atomic positions (fractional): 1 Yb 0.41798923362313 0.25000000000000 0.94383867184784 173.054 > 1 2 Yb 0.91798923362313 0.25000000000000 0.94383867184784 173.054 > 1 3 Yb 0.41798923362313 0.58333333333333 0.94383867184784 173.054 > 1 4 Yb 0.91798923362313 0.58333333333333 0.94383867184784 173.054 > 1 5 Yb 0.41798923362313 0.91666666666667 0.94383867184784 173.054 > 1 6 Yb 0.91798923362313 0.91666666666667 0.94383867184784 173.054 > 1 7 Yb 0.16798923362313 0.25000000000000 0.55616132815216 173.054 > 7 8 Yb 0.66798923362313 0.25000000000000 0.55616132815216 173.054 > 7 9 Yb 0.16798923362313 0.58333333333333 0.55616132815216 173.054 > 7 10 Yb 0.66798923362313 0.58333333333333 0.55616132815216 173.054 > 7 11 Yb 0.16798923362313 0.91666666666667 0.55616132815216 173.054 > 7 12 Yb 0.66798923362313 0.91666666666667 0.55616132815216 173.054 > 7 13 Yb 0.33201076637687 0.08333333333333 0.44383867184784 173.054 > 13 14 Yb 0.83201076637687 0.08333333333333 0.44383867184784 173.054 > 13 15 Yb 0.33201076637687 0.41666666666667 0.44383867184784 173.054 > 13 16 Yb 0.83201076637687 0.41666666666667 0.44383867184784 173.054 > 13 17 Yb 0.33201076637687 0.75000000000000 0.44383867184784 173.054 > 13 18 Yb 0.83201076637687 0.75000000000000 0.44383867184784 173.054 > 13 19 Yb 0.08201076637687 0.08333333333333 0.05616132815216 173.054 > 19 20 Yb 0.58201076637687 0.08333333333333 0.05616132815216 173.054 > 19 21 Yb 0.08201076637687 0.41666666666667 0.05616132815216 173.054 > 19 22 Yb 0.58201076637687 0.41666666666667 0.05616132815216 173.054 > 19 23 Yb 0.08201076637687 0.75000000000000 0.05616132815216 173.054 > 19 24 Yb 0.58201076637687 0.75000000000000 0.05616132815216 173.054 > 19 25 Rb 0.03345290908105 0.25000000000000 0.32443593348521 85.468 > 25 26 Rb 0.53345290908105 0.25000000000000 0.32443593348521 85.468 > 25 27 Rb 0.03345290908105 0.58333333333333 0.32443593348521 85.468 > 25 28 Rb 0.53345290908105 0.58333333333333 0.32443593348521 85.468 > 25 29 Rb 0.03345290908105 0.91666666666667 0.32443593348521 85.468 > 25 30 Rb 0.53345290908105 0.91666666666667 0.32443593348521 85.468 > 25 31 Rb 0.46654709091895 0.08333333333333 0.67556406651479 85.468 > 31 32 Rb 0.96654709091895 0.08333333333333 0.67556406651479 85.468 > 31 33 Rb 0.46654709091895 0.41666666666667 0.67556406651479 85.468 > 31 34 Rb 0.96654709091895 0.41666666666667 0.67556406651479 85.468 > 31 35 Rb 0.46654709091895 0.75000000000000 0.67556406651479 85.468 > 31 36 Rb 0.96654709091895 0.75000000000000 0.67556406651479 85.468 > 31 37 Rb 0.21654709091895 0.08333333333333 0.82443593348521 85.468 > 37 38 Rb 0.71654709091895 0.08333333333333 0.82443593348521 85.468 > 37 39 Rb 0.21654709091895 0.41666666666667 0.82443593348521 85.468 > 37 40 Rb 0.71654709091895 0.41666666666667 0.82443593348521 85.468 > 37 41 Rb 0.21654709091895 0.75000000000000 0.82443593348521 85.468 > 37 42 Rb 0.71654709091895 0.75000000000000 0.82443593348521 85.468 > 37 43 Rb 0.28345290908105 0.25000000000000 0.17556406651479 85.468 > 43 44 Rb 0.78345290908105 0.25000000000000 0.17556406651479 85.468 > 43 45 Rb 0.28345290908105 0.58333333333333 0.17556406651479 85.468 > 43 46 Rb 0.78345290908105 0.58333333333333 0.17556406651479 85.468 > 43 47 Rb 0.28345290908105 0.91666666666667 0.17556406651479 85.468 > 43 48 Rb 0.78345290908105 0.91666666666667 0.17556406651479 85.468 > 43 49 I 0.26229771179889 0.08333333333333 0.60570174907322 126.904 > 49 50 I 0.76229771179889 0.08333333333333 0.60570174907322 126.904 > 49 51 I 0.26229771179889 0.41666666666667 0.60570174907322 126.904 > 49 52 I 0.76229771179889 0.41666666666667 0.60570174907322 126.904 > 49 53 I 0.26229771179889 0.75000000000000 0.60570174907322 126.904 > 49 54 I 0.76229771179889 0.75000000000000 0.60570174907322 126.904 > 49 55 I 0.35524020215191 0.25000000000000 0.78435666028248 126.904 > 55 56 I 0.85524020215191 0.25000000000000 0.78435666028248 126.904 > 55 57 I 0.35524020215191 0.58333333333333 0.78435666028248 126.904 > 55 58 I 0.85524020215191 0.58333333333333 0.78435666028248 126.904 > 55 59 I 0.35524020215191 0.91666666666667 0.78435666028248 126.904 > 55 60 I 0.85524020215191 0.91666666666667 0.78435666028248 126.904 > 55 61 I 0.10524020215191 0.25000000000000 0.71564333971752 126.904 > 61 62 I 0.60524020215191 0.25000000000000 0.71564333971752 126.904 > 61 63 I 0.10524020215191 0.58333333333333 0.71564333971752 126.904 > 61 64 I 0.60524020215191 0.58333333333333 0.71564333971752 126.904 > 61 65 I 0.10524020215191 0.91666666666667 0.71564333971752 126.904 > 61 66 I 0.60524020215191 0.91666666666667 0.71564333971752 126.904 > 61 67 I 0.08253700501229 0.08333333333333 0.49219460622148 126.904 > 67 68 I 0.58253700501229 0.08333333333333 0.49219460622148 126.904 > 67 69 I 0.08253700501229 0.41666666666667 0.49219460622148 126.904 > 67 70 I 0.58253700501229 0.41666666666667 0.49219460622148 126.904 > 67 71 I 0.08253700501229 0.75000000000000 0.49219460622148 126.904 > 67 72 I 0.58253700501229 0.75000000000000 0.49219460622148 126.904 > 67 73 I 0.39475979784809 0.08333333333333 0.28435666028248 126.904 > 73 74 I 0.89475979784809 0.08333333333333 0.28435666028248 126.904 > 73 75 I 0.39475979784809 0.41666666666667 0.28435666028248 126.904 > 73 76 I 0.89475979784809 0.41666666666667 0.28435666028248 126.904 > 73 77 I 0.39475979784809 0.75000000000000 0.28435666028248 126.904 > 73 78 I 0.89475979784809 0.75000000000000 0.28435666028248 126.904 > 73 79 I 0.41746299498771 0.25000000000000 0.50780539377852 126.904 > 79 80 I 0.91746299498771 0.25000000000000 0.50780539377852 126.904 > 79 81 I 0.41746299498771 0.58333333333333 0.50780539377852 126.904 > 79 82 I 0.91746299498771 0.58333333333333 0.50780539377852 126.904 > 79 83 I 0.41746299498771 0.91666666666667 0.50780539377852 126.904 > 79 84 I 0.91746299498771 0.91666666666667 0.50780539377852 126.904 > 79 85 I 0.01229771179889 0.08333333333333 0.89429825092678 126.904 > 85 86 I 0.51229771179889 0.08333333333333 0.89429825092678 126.904 > 85 87 I 0.01229771179889 0.41666666666667 0.89429825092678 126.904 > 85 88 I 0.51229771179889 0.41666666666667 0.89429825092678 126.904 > 85 89 I 0.01229771179889 0.75000000000000 0.89429825092678 126.904 > 85 90 I 0.51229771179889 0.75000000000000 0.89429825092678 126.904 > 85 91 I 0.16746299498771 0.25000000000000 0.99219460622148 126.904 > 91 92 I 0.66746299498771 0.25000000000000 0.99219460622148 126.904 > 91 93 I 0.16746299498771 0.58333333333333 0.99219460622148 126.904 > 91 94 I 0.66746299498771 0.58333333333333 0.99219460622148 126.904 > 91 95 I 0.16746299498771 0.91666666666667 0.99219460622148 126.904 > 91 96 I 0.66746299498771 0.91666666666667 0.99219460622148 126.904 > 91 97 I 0.23770228820111 0.25000000000000 0.39429825092678 126.904 > 97 98 I 0.73770228820111 0.25000000000000 0.39429825092678 126.904 > 97 99 I 0.23770228820111 0.58333333333333 0.39429825092678 126.904 > 97 100 I 0.73770228820111 0.58333333333333 0.39429825092678 126.904 > 97 101 I 0.23770228820111 0.91666666666667 0.39429825092678 126.904 > 97 102 I 0.73770228820111 0.91666666666667 0.39429825092678 126.904 > 97 103 I 0.48770228820111 0.25000000000000 0.10570174907322 126.904 > 103 104 I 0.98770228820111 0.25000000000000 0.10570174907322 126.904 > 103 105 I 0.48770228820111 0.58333333333333 0.10570174907322 126.904 > 103 106 I 0.98770228820111 0.58333333333333 0.10570174907322 126.904 > 103 107 I 0.48770228820111 0.91666666666667 0.10570174907322 126.904 > 103 108 I 0.98770228820111 0.91666666666667 0.10570174907322 126.904 > 103 109 I 0.33253700501229 0.08333333333333 0.00780539377852 126.904 > 109 110 I 0.83253700501229 0.08333333333333 0.00780539377852 126.904 > 109 111 I 0.33253700501229 0.41666666666667 0.00780539377852 126.904 > 109 112 I 0.83253700501229 0.41666666666667 0.00780539377852 126.904 > 109 113 I 0.33253700501229 0.75000000000000 0.00780539377852 126.904 > 109 114 I 0.83253700501229 0.75000000000000 0.00780539377852 126.904 > 109 115 I 0.14475979784809 0.08333333333333 0.21564333971753 126.904 > 115 116 I 0.64475979784809 0.08333333333333 0.21564333971753 126.904 > 115 117 I 0.14475979784809 0.41666666666667 0.21564333971753 126.904 > 115 118 I 0.64475979784809 0.41666666666667 0.21564333971753 126.904 > 115 119 I 0.14475979784809 0.75000000000000 0.21564333971753 126.904 > 115 120 I 0.64475979784809 0.75000000000000 0.21564333971753 126.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7249183 0.0000000 0.0000000 0.0000000 3.8628998 0.0000000 0.0000000 0.0000000 3.6957286 -------------------------- Born effective charges -------------------------- 1 Yb 2.0411598 0.0000000 0.2233121 0.0000000 2.6307509 0.0000000 0.2346399 0.0000000 2.0542229 2 Yb 2.0411598 0.0000000 -0.2233121 0.0000000 2.6307509 0.0000000 -0.2346399 0.0000000 2.0542229 3 Yb 2.0411598 0.0000000 -0.2233121 0.0000000 2.6307509 0.0000000 -0.2346399 0.0000000 2.0542229 4 Yb 2.0411598 0.0000000 0.2233121 0.0000000 2.6307509 0.0000000 0.2346399 0.0000000 2.0542229 5 Rb 1.3869367 0.0000000 0.0291009 0.0000000 1.1598924 0.0000000 -0.0664141 0.0000000 1.4076411 6 Rb 1.3869367 0.0000000 0.0291009 0.0000000 1.1598924 0.0000000 -0.0664141 0.0000000 1.4076411 7 Rb 1.3869367 0.0000000 -0.0291009 0.0000000 1.1598924 0.0000000 0.0664141 0.0000000 1.4076411 8 Rb 1.3869367 0.0000000 -0.0291009 0.0000000 1.1598924 0.0000000 0.0664141 0.0000000 1.4076411 9 I -1.1223346 0.0000000 0.1418194 0.0000000 -1.2614343 0.0000000 0.1618089 0.0000000 -1.0797256 10 I -1.2017062 0.0000000 -0.1685265 0.0000000 -0.9579910 0.0000000 -0.1747090 0.0000000 -1.4161980 11 I -1.2017062 0.0000000 0.1685265 0.0000000 -0.9579910 0.0000000 0.1747090 0.0000000 -1.4161980 12 I -1.1040557 0.0000000 -0.2528850 0.0000000 -1.5712181 0.0000000 -0.2273377 0.0000000 -0.9659404 13 I -1.2017062 0.0000000 0.1685265 0.0000000 -0.9579910 0.0000000 0.1747090 0.0000000 -1.4161980 14 I -1.1040557 0.0000000 -0.2528850 0.0000000 -1.5712181 0.0000000 -0.2273377 0.0000000 -0.9659404 15 I -1.1223346 0.0000000 -0.1418194 0.0000000 -1.2614343 0.0000000 -0.1618089 0.0000000 -1.0797256 16 I -1.1040557 0.0000000 0.2528850 0.0000000 -1.5712181 0.0000000 0.2273377 0.0000000 -0.9659404 17 I -1.1223346 0.0000000 0.1418194 0.0000000 -1.2614343 0.0000000 0.1618089 0.0000000 -1.0797256 18 I -1.1223346 0.0000000 -0.1418194 0.0000000 -1.2614343 0.0000000 -0.1618089 0.0000000 -1.0797256 19 I -1.1040557 0.0000000 0.2528850 0.0000000 -1.5712181 0.0000000 0.2273377 0.0000000 -0.9659404 20 I -1.2017062 0.0000000 -0.1685265 0.0000000 -0.9579910 0.0000000 -0.1747090 0.0000000 -1.4161980 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, 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[ 67, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:13:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:13:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.295668850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.558941349999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.982032109999995 Atomic positions (fractional): 1 Yb 0.83597846724627 0.75000000000000 0.94383867184784 173.054 2 Yb 0.33597846724627 0.75000000000000 0.55616132815216 173.054 3 Yb 0.66402153275373 0.25000000000000 0.44383867184784 173.054 4 Yb 0.16402153275373 0.25000000000000 0.05616132815216 173.054 5 Rb 0.06690581816210 0.75000000000000 0.32443593348521 85.468 6 Rb 0.93309418183790 0.25000000000000 0.67556406651479 85.468 7 Rb 0.43309418183790 0.25000000000000 0.82443593348521 85.468 8 Rb 0.56690581816210 0.75000000000000 0.17556406651479 85.468 9 I 0.52459542359777 0.25000000000000 0.60570174907322 126.904 10 I 0.71048040430382 0.75000000000000 0.78435666028248 126.904 11 I 0.21048040430382 0.75000000000000 0.71564333971752 126.904 12 I 0.16507401002457 0.25000000000000 0.49219460622148 126.904 13 I 0.78951959569618 0.25000000000000 0.28435666028248 126.904 14 I 0.83492598997543 0.75000000000000 0.50780539377852 126.904 15 I 0.02459542359777 0.25000000000000 0.89429825092678 126.904 16 I 0.33492598997543 0.75000000000000 0.99219460622148 126.904 17 I 0.47540457640223 0.75000000000000 0.39429825092678 126.904 18 I 0.97540457640223 0.75000000000000 0.10570174907322 126.904 19 I 0.66507401002457 0.25000000000000 0.00780539377852 126.904 20 I 0.28951959569618 0.25000000000000 0.21564333971753 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.591337700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.676824049999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.982032109999995 Atomic positions (fractional): 1 Yb 0.41798923362313 0.25000000000000 0.94383867184784 173.054 > 1 2 Yb 0.91798923362313 0.25000000000000 0.94383867184784 173.054 > 1 3 Yb 0.41798923362313 0.58333333333333 0.94383867184784 173.054 > 1 4 Yb 0.91798923362313 0.58333333333333 0.94383867184784 173.054 > 1 5 Yb 0.41798923362313 0.91666666666667 0.94383867184784 173.054 > 1 6 Yb 0.91798923362313 0.91666666666667 0.94383867184784 173.054 > 1 7 Yb 0.16798923362313 0.25000000000000 0.55616132815216 173.054 > 7 8 Yb 0.66798923362313 0.25000000000000 0.55616132815216 173.054 > 7 9 Yb 0.16798923362313 0.58333333333333 0.55616132815216 173.054 > 7 10 Yb 0.66798923362313 0.58333333333333 0.55616132815216 173.054 > 7 11 Yb 0.16798923362313 0.91666666666667 0.55616132815216 173.054 > 7 12 Yb 0.66798923362313 0.91666666666667 0.55616132815216 173.054 > 7 13 Yb 0.33201076637687 0.08333333333333 0.44383867184784 173.054 > 13 14 Yb 0.83201076637687 0.08333333333333 0.44383867184784 173.054 > 13 15 Yb 0.33201076637687 0.41666666666667 0.44383867184784 173.054 > 13 16 Yb 0.83201076637687 0.41666666666667 0.44383867184784 173.054 > 13 17 Yb 0.33201076637687 0.75000000000000 0.44383867184784 173.054 > 13 18 Yb 0.83201076637687 0.75000000000000 0.44383867184784 173.054 > 13 19 Yb 0.08201076637687 0.08333333333333 0.05616132815216 173.054 > 19 20 Yb 0.58201076637687 0.08333333333333 0.05616132815216 173.054 > 19 21 Yb 0.08201076637687 0.41666666666667 0.05616132815216 173.054 > 19 22 Yb 0.58201076637687 0.41666666666667 0.05616132815216 173.054 > 19 23 Yb 0.08201076637687 0.75000000000000 0.05616132815216 173.054 > 19 24 Yb 0.58201076637687 0.75000000000000 0.05616132815216 173.054 > 19 25 Rb 0.03345290908105 0.25000000000000 0.32443593348521 85.468 > 25 26 Rb 0.53345290908105 0.25000000000000 0.32443593348521 85.468 > 25 27 Rb 0.03345290908105 0.58333333333333 0.32443593348521 85.468 > 25 28 Rb 0.53345290908105 0.58333333333333 0.32443593348521 85.468 > 25 29 Rb 0.03345290908105 0.91666666666667 0.32443593348521 85.468 > 25 30 Rb 0.53345290908105 0.91666666666667 0.32443593348521 85.468 > 25 31 Rb 0.46654709091895 0.08333333333333 0.67556406651479 85.468 > 31 32 Rb 0.96654709091895 0.08333333333333 0.67556406651479 85.468 > 31 33 Rb 0.46654709091895 0.41666666666667 0.67556406651479 85.468 > 31 34 Rb 0.96654709091895 0.41666666666667 0.67556406651479 85.468 > 31 35 Rb 0.46654709091895 0.75000000000000 0.67556406651479 85.468 > 31 36 Rb 0.96654709091895 0.75000000000000 0.67556406651479 85.468 > 31 37 Rb 0.21654709091895 0.08333333333333 0.82443593348521 85.468 > 37 38 Rb 0.71654709091895 0.08333333333333 0.82443593348521 85.468 > 37 39 Rb 0.21654709091895 0.41666666666667 0.82443593348521 85.468 > 37 40 Rb 0.71654709091895 0.41666666666667 0.82443593348521 85.468 > 37 41 Rb 0.21654709091895 0.75000000000000 0.82443593348521 85.468 > 37 42 Rb 0.71654709091895 0.75000000000000 0.82443593348521 85.468 > 37 43 Rb 0.28345290908105 0.25000000000000 0.17556406651479 85.468 > 43 44 Rb 0.78345290908105 0.25000000000000 0.17556406651479 85.468 > 43 45 Rb 0.28345290908105 0.58333333333333 0.17556406651479 85.468 > 43 46 Rb 0.78345290908105 0.58333333333333 0.17556406651479 85.468 > 43 47 Rb 0.28345290908105 0.91666666666667 0.17556406651479 85.468 > 43 48 Rb 0.78345290908105 0.91666666666667 0.17556406651479 85.468 > 43 49 I 0.26229771179889 0.08333333333333 0.60570174907322 126.904 > 49 50 I 0.76229771179889 0.08333333333333 0.60570174907322 126.904 > 49 51 I 0.26229771179889 0.41666666666667 0.60570174907322 126.904 > 49 52 I 0.76229771179889 0.41666666666667 0.60570174907322 126.904 > 49 53 I 0.26229771179889 0.75000000000000 0.60570174907322 126.904 > 49 54 I 0.76229771179889 0.75000000000000 0.60570174907322 126.904 > 49 55 I 0.35524020215191 0.25000000000000 0.78435666028248 126.904 > 55 56 I 0.85524020215191 0.25000000000000 0.78435666028248 126.904 > 55 57 I 0.35524020215191 0.58333333333333 0.78435666028248 126.904 > 55 58 I 0.85524020215191 0.58333333333333 0.78435666028248 126.904 > 55 59 I 0.35524020215191 0.91666666666667 0.78435666028248 126.904 > 55 60 I 0.85524020215191 0.91666666666667 0.78435666028248 126.904 > 55 61 I 0.10524020215191 0.25000000000000 0.71564333971752 126.904 > 61 62 I 0.60524020215191 0.25000000000000 0.71564333971752 126.904 > 61 63 I 0.10524020215191 0.58333333333333 0.71564333971752 126.904 > 61 64 I 0.60524020215191 0.58333333333333 0.71564333971752 126.904 > 61 65 I 0.10524020215191 0.91666666666667 0.71564333971752 126.904 > 61 66 I 0.60524020215191 0.91666666666667 0.71564333971752 126.904 > 61 67 I 0.08253700501229 0.08333333333333 0.49219460622148 126.904 > 67 68 I 0.58253700501229 0.08333333333333 0.49219460622148 126.904 > 67 69 I 0.08253700501229 0.41666666666667 0.49219460622148 126.904 > 67 70 I 0.58253700501229 0.41666666666667 0.49219460622148 126.904 > 67 71 I 0.08253700501229 0.75000000000000 0.49219460622148 126.904 > 67 72 I 0.58253700501229 0.75000000000000 0.49219460622148 126.904 > 67 73 I 0.39475979784809 0.08333333333333 0.28435666028248 126.904 > 73 74 I 0.89475979784809 0.08333333333333 0.28435666028248 126.904 > 73 75 I 0.39475979784809 0.41666666666667 0.28435666028248 126.904 > 73 76 I 0.89475979784809 0.41666666666667 0.28435666028248 126.904 > 73 77 I 0.39475979784809 0.75000000000000 0.28435666028248 126.904 > 73 78 I 0.89475979784809 0.75000000000000 0.28435666028248 126.904 > 73 79 I 0.41746299498771 0.25000000000000 0.50780539377852 126.904 > 79 80 I 0.91746299498771 0.25000000000000 0.50780539377852 126.904 > 79 81 I 0.41746299498771 0.58333333333333 0.50780539377852 126.904 > 79 82 I 0.91746299498771 0.58333333333333 0.50780539377852 126.904 > 79 83 I 0.41746299498771 0.91666666666667 0.50780539377852 126.904 > 79 84 I 0.91746299498771 0.91666666666667 0.50780539377852 126.904 > 79 85 I 0.01229771179889 0.08333333333333 0.89429825092678 126.904 > 85 86 I 0.51229771179889 0.08333333333333 0.89429825092678 126.904 > 85 87 I 0.01229771179889 0.41666666666667 0.89429825092678 126.904 > 85 88 I 0.51229771179889 0.41666666666667 0.89429825092678 126.904 > 85 89 I 0.01229771179889 0.75000000000000 0.89429825092678 126.904 > 85 90 I 0.51229771179889 0.75000000000000 0.89429825092678 126.904 > 85 91 I 0.16746299498771 0.25000000000000 0.99219460622148 126.904 > 91 92 I 0.66746299498771 0.25000000000000 0.99219460622148 126.904 > 91 93 I 0.16746299498771 0.58333333333333 0.99219460622148 126.904 > 91 94 I 0.66746299498771 0.58333333333333 0.99219460622148 126.904 > 91 95 I 0.16746299498771 0.91666666666667 0.99219460622148 126.904 > 91 96 I 0.66746299498771 0.91666666666667 0.99219460622148 126.904 > 91 97 I 0.23770228820111 0.25000000000000 0.39429825092678 126.904 > 97 98 I 0.73770228820111 0.25000000000000 0.39429825092678 126.904 > 97 99 I 0.23770228820111 0.58333333333333 0.39429825092678 126.904 > 97 100 I 0.73770228820111 0.58333333333333 0.39429825092678 126.904 > 97 101 I 0.23770228820111 0.91666666666667 0.39429825092678 126.904 > 97 102 I 0.73770228820111 0.91666666666667 0.39429825092678 126.904 > 97 103 I 0.48770228820111 0.25000000000000 0.10570174907322 126.904 > 103 104 I 0.98770228820111 0.25000000000000 0.10570174907322 126.904 > 103 105 I 0.48770228820111 0.58333333333333 0.10570174907322 126.904 > 103 106 I 0.98770228820111 0.58333333333333 0.10570174907322 126.904 > 103 107 I 0.48770228820111 0.91666666666667 0.10570174907322 126.904 > 103 108 I 0.98770228820111 0.91666666666667 0.10570174907322 126.904 > 103 109 I 0.33253700501229 0.08333333333333 0.00780539377852 126.904 > 109 110 I 0.83253700501229 0.08333333333333 0.00780539377852 126.904 > 109 111 I 0.33253700501229 0.41666666666667 0.00780539377852 126.904 > 109 112 I 0.83253700501229 0.41666666666667 0.00780539377852 126.904 > 109 113 I 0.33253700501229 0.75000000000000 0.00780539377852 126.904 > 109 114 I 0.83253700501229 0.75000000000000 0.00780539377852 126.904 > 109 115 I 0.14475979784809 0.08333333333333 0.21564333971753 126.904 > 115 116 I 0.64475979784809 0.08333333333333 0.21564333971753 126.904 > 115 117 I 0.14475979784809 0.41666666666667 0.21564333971753 126.904 > 115 118 I 0.64475979784809 0.41666666666667 0.21564333971753 126.904 > 115 119 I 0.14475979784809 0.75000000000000 0.21564333971753 126.904 > 115 120 I 0.64475979784809 0.75000000000000 0.21564333971753 126.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7249183 0.0000000 0.0000000 0.0000000 3.8628998 0.0000000 0.0000000 0.0000000 3.6957286 -------------------------- Born effective charges -------------------------- 1 Yb 2.0411598 0.0000000 0.2233121 0.0000000 2.6307509 0.0000000 0.2346399 0.0000000 2.0542229 2 Yb 2.0411598 0.0000000 -0.2233121 0.0000000 2.6307509 0.0000000 -0.2346399 0.0000000 2.0542229 3 Yb 2.0411598 0.0000000 -0.2233121 0.0000000 2.6307509 0.0000000 -0.2346399 0.0000000 2.0542229 4 Yb 2.0411598 0.0000000 0.2233121 0.0000000 2.6307509 0.0000000 0.2346399 0.0000000 2.0542229 5 Rb 1.3869367 0.0000000 0.0291009 0.0000000 1.1598924 0.0000000 -0.0664141 0.0000000 1.4076411 6 Rb 1.3869367 0.0000000 0.0291009 0.0000000 1.1598924 0.0000000 -0.0664141 0.0000000 1.4076411 7 Rb 1.3869367 0.0000000 -0.0291009 0.0000000 1.1598924 0.0000000 0.0664141 0.0000000 1.4076411 8 Rb 1.3869367 0.0000000 -0.0291009 0.0000000 1.1598924 0.0000000 0.0664141 0.0000000 1.4076411 9 I -1.1223346 0.0000000 0.1418194 0.0000000 -1.2614343 0.0000000 0.1618089 0.0000000 -1.0797256 10 I -1.2017062 0.0000000 -0.1685265 0.0000000 -0.9579910 0.0000000 -0.1747090 0.0000000 -1.4161980 11 I -1.2017062 0.0000000 0.1685265 0.0000000 -0.9579910 0.0000000 0.1747090 0.0000000 -1.4161980 12 I -1.1040557 0.0000000 -0.2528850 0.0000000 -1.5712181 0.0000000 -0.2273377 0.0000000 -0.9659404 13 I -1.2017062 0.0000000 0.1685265 0.0000000 -0.9579910 0.0000000 0.1747090 0.0000000 -1.4161980 14 I -1.1040557 0.0000000 -0.2528850 0.0000000 -1.5712181 0.0000000 -0.2273377 0.0000000 -0.9659404 15 I -1.1223346 0.0000000 -0.1418194 0.0000000 -1.2614343 0.0000000 -0.1618089 0.0000000 -1.0797256 16 I -1.1040557 0.0000000 0.2528850 0.0000000 -1.5712181 0.0000000 0.2273377 0.0000000 -0.9659404 17 I -1.1223346 0.0000000 0.1418194 0.0000000 -1.2614343 0.0000000 0.1618089 0.0000000 -1.0797256 18 I -1.1223346 0.0000000 -0.1418194 0.0000000 -1.2614343 0.0000000 -0.1618089 0.0000000 -1.0797256 19 I -1.1040557 0.0000000 0.2528850 0.0000000 -1.5712181 0.0000000 0.2273377 0.0000000 -0.9659404 20 I -1.2017062 0.0000000 -0.1685265 0.0000000 -0.9579910 0.0000000 -0.1747090 0.0000000 -1.4161980 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 11 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: 0.45, Number of G-points: 275, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.533 ( 0.000 0.000 0.000) 0.000 0.548 ( 0.000 0.000 0.000) 0.000 0.587 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 0.821 ( 0.000 0.000 0.000) 0.000 0.823 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.993 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.074 ( 0.000 0.000 0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.461 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( 10.391 0.000 0.000) 10.391 0.295 ( 14.750 0.000 0.000) 14.750 0.361 ( 17.670 0.000 0.000) 17.670 0.543 ( -3.456 0.000 0.000) 3.456 0.564 ( 2.037 0.000 0.000) 2.037 0.601 ( 4.814 0.000 0.000) 4.814 0.794 ( -4.574 0.000 0.000) 4.574 0.799 ( 0.823 0.000 0.000) 0.823 0.860 ( 3.838 0.000 0.000) 3.838 0.937 ( 4.986 0.000 0.000) 4.986 0.996 ( -1.761 0.000 0.000) 1.761 1.019 ( -5.432 0.000 0.000) 5.432 1.085 ( 1.281 0.000 0.000) 1.281 1.088 ( 5.197 0.000 0.000) 5.197 1.191 ( -1.684 0.000 0.000) 1.684 1.196 ( -2.148 0.000 0.000) 2.148 1.286 ( -7.594 0.000 0.000) 7.594 1.292 ( -7.628 0.000 0.000) 7.628 1.322 ( -5.088 0.000 0.000) 5.088 1.395 ( 3.682 0.000 0.000) 3.682 1.402 ( -0.722 0.000 0.000) 0.722 1.552 ( -2.057 0.000 0.000) 2.057 1.573 ( -2.319 0.000 0.000) 2.319 1.650 ( 5.441 0.000 0.000) 5.441 1.653 ( 5.931 0.000 0.000) 5.931 1.655 ( -5.443 0.000 0.000) 5.443 1.859 ( -0.895 0.000 0.000) 0.895 1.876 ( -1.691 0.000 0.000) 1.691 1.882 ( -1.664 0.000 0.000) 1.664 1.910 ( -1.955 0.000 0.000) 1.955 1.939 ( 4.614 0.000 0.000) 4.614 1.942 ( -0.267 0.000 0.000) 0.267 2.047 ( 5.064 0.000 0.000) 5.064 2.067 ( 0.341 0.000 0.000) 0.341 2.097 ( -1.835 0.000 0.000) 1.835 2.240 ( -1.667 0.000 0.000) 1.667 2.244 ( -1.745 0.000 0.000) 1.745 2.299 ( -1.893 0.000 0.000) 1.893 2.314 ( 1.440 0.000 0.000) 1.440 2.315 ( 1.390 0.000 0.000) 1.390 2.465 ( 1.491 0.000 0.000) 1.491 2.530 ( -1.233 0.000 0.000) 1.233 2.534 ( 2.187 0.000 0.000) 2.187 2.607 ( 1.890 0.000 0.000) 1.890 2.800 ( -1.036 0.000 0.000) 1.036 2.811 ( -1.470 0.000 0.000) 1.470 2.856 ( 0.936 0.000 0.000) 0.936 2.863 ( 1.394 0.000 0.000) 1.394 2.874 ( 1.240 0.000 0.000) 1.240 2.875 ( 1.267 0.000 0.000) 1.267 2.971 ( -0.986 0.000 0.000) 0.986 2.973 ( -1.005 0.000 0.000) 1.005 3.185 ( -3.426 0.000 0.000) 3.426 3.309 ( -3.111 0.000 0.000) 3.111 3.405 ( 2.889 0.000 0.000) 2.889 3.486 ( -0.766 0.000 0.000) 0.766 3.496 ( 3.381 0.000 0.000) 3.381 3.596 ( -0.136 0.000 0.000) 0.136 3.721 ( 1.125 0.000 0.000) 1.125 3.865 ( -2.179 0.000 0.000) 2.179 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 6.805 0.000 0.000) 6.805 0.476 ( -3.101 0.000 0.000) 3.101 0.561 ( 12.027 0.000 0.000) 12.027 0.589 ( 1.555 0.000 0.000) 1.555 0.631 ( 2.837 0.000 0.000) 2.837 0.688 ( 1.513 0.000 0.000) 1.513 0.741 ( 6.088 0.000 0.000) 6.088 0.847 ( 2.263 0.000 0.000) 2.263 0.894 ( -5.086 0.000 0.000) 5.086 0.907 ( -2.836 0.000 0.000) 2.836 0.981 ( -1.215 0.000 0.000) 1.215 0.989 ( 5.312 0.000 0.000) 5.312 1.037 ( -10.140 0.000 0.000) 10.140 1.130 ( -8.066 0.000 0.000) 8.066 1.138 ( 3.840 0.000 0.000) 3.840 1.204 ( 7.189 0.000 0.000) 7.189 1.216 ( 3.476 0.000 0.000) 3.476 1.224 ( -4.822 0.000 0.000) 4.822 1.240 ( -0.324 0.000 0.000) 0.324 1.360 ( -5.403 0.000 0.000) 5.403 1.459 ( 3.131 0.000 0.000) 3.131 1.509 ( -1.374 0.000 0.000) 1.374 1.523 ( -2.248 0.000 0.000) 2.248 1.534 ( -5.119 0.000 0.000) 5.119 1.753 ( 4.873 0.000 0.000) 4.873 1.765 ( 5.297 0.000 0.000) 5.297 1.833 ( -3.336 0.000 0.000) 3.336 1.848 ( -0.052 0.000 0.000) 0.052 1.854 ( -3.774 0.000 0.000) 3.774 1.856 ( -0.714 0.000 0.000) 0.714 1.956 ( 1.834 0.000 0.000) 1.834 1.997 ( -0.584 0.000 0.000) 0.584 2.050 ( -0.073 0.000 0.000) 0.073 2.066 ( -0.571 0.000 0.000) 0.571 2.160 ( 5.119 0.000 0.000) 5.119 2.217 ( -0.604 0.000 0.000) 0.604 2.219 ( -0.777 0.000 0.000) 0.777 2.246 ( -3.609 0.000 0.000) 3.609 2.333 ( 0.542 0.000 0.000) 0.542 2.334 ( 0.478 0.000 0.000) 0.478 2.491 ( 1.158 0.000 0.000) 1.158 2.510 ( -0.886 0.000 0.000) 0.886 2.582 ( 2.364 0.000 0.000) 2.364 2.616 ( -0.913 0.000 0.000) 0.913 2.787 ( -0.239 0.000 0.000) 0.239 2.791 ( -0.591 0.000 0.000) 0.591 2.875 ( 0.917 0.000 0.000) 0.917 2.882 ( 0.344 0.000 0.000) 0.344 2.905 ( 1.729 0.000 0.000) 1.729 2.906 ( 1.744 0.000 0.000) 1.744 2.945 ( -1.551 0.000 0.000) 1.551 2.947 ( -1.606 0.000 0.000) 1.606 3.167 ( 1.650 0.000 0.000) 1.650 3.232 ( -4.289 0.000 0.000) 4.289 3.443 ( 1.463 0.000 0.000) 1.463 3.468 ( -1.111 0.000 0.000) 1.111 3.557 ( 2.337 0.000 0.000) 2.337 3.587 ( -0.866 0.000 0.000) 0.866 3.758 ( 2.597 0.000 0.000) 2.597 3.814 ( -2.931 0.000 0.000) 2.931 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( 0.000 11.945 0.000) 11.945 0.301 ( 0.000 14.851 0.000) 14.851 0.450 ( 0.000 22.117 0.000) 22.117 0.610 ( 0.000 7.051 0.000) 7.051 0.636 ( 0.000 4.693 0.000) 4.693 0.664 ( 0.000 9.697 0.000) 9.697 0.738 ( 0.000 -2.946 0.000) 2.946 0.827 ( 0.000 2.910 0.000) 2.910 0.899 ( 0.000 2.624 0.000) 2.624 0.934 ( 0.000 5.917 0.000) 5.917 1.035 ( 0.000 3.379 0.000) 3.379 1.069 ( 0.000 5.405 0.000) 5.405 1.129 ( 0.000 4.115 0.000) 4.115 1.154 ( 0.000 7.024 0.000) 7.024 1.193 ( 0.000 1.082 0.000) 1.082 1.261 ( 0.000 2.291 0.000) 2.291 1.308 ( 0.000 -5.035 0.000) 5.035 1.333 ( 0.000 -0.512 0.000) 0.512 1.389 ( 0.000 0.079 0.000) 0.079 1.394 ( 0.000 -1.150 0.000) 1.150 1.411 ( 0.000 -0.868 0.000) 0.868 1.560 ( 0.000 -1.579 0.000) 1.579 1.571 ( 0.000 -2.436 0.000) 2.436 1.581 ( 0.000 0.742 0.000) 0.742 1.658 ( 0.000 6.780 0.000) 6.780 1.732 ( 0.000 3.215 0.000) 3.215 1.846 ( 0.000 -2.235 0.000) 2.235 1.878 ( 0.000 -0.502 0.000) 0.502 1.886 ( 0.000 -3.089 0.000) 3.089 1.930 ( 0.000 -0.206 0.000) 0.206 1.942 ( 0.000 -0.665 0.000) 0.665 1.969 ( 0.000 2.100 0.000) 2.100 2.024 ( 0.000 -1.475 0.000) 1.475 2.034 ( 0.000 -1.934 0.000) 1.934 2.063 ( 0.000 1.321 0.000) 1.321 2.076 ( 0.000 -3.826 0.000) 3.826 2.281 ( 0.000 -0.544 0.000) 0.544 2.298 ( 0.000 2.358 0.000) 2.358 2.309 ( 0.000 1.251 0.000) 1.251 2.312 ( 0.000 2.582 0.000) 2.582 2.447 ( 0.000 1.087 0.000) 1.087 2.481 ( 0.000 -5.245 0.000) 5.245 2.513 ( 0.000 0.215 0.000) 0.215 2.560 ( 0.000 0.050 0.000) 0.050 2.808 ( 0.000 -0.873 0.000) 0.873 2.809 ( 0.000 -1.484 0.000) 1.484 2.821 ( 0.000 -1.008 0.000) 1.008 2.828 ( 0.000 -0.992 0.000) 0.992 3.000 ( 0.000 8.489 0.000) 8.489 3.011 ( 0.000 2.496 0.000) 2.496 3.023 ( 0.000 3.547 0.000) 3.547 3.095 ( 0.000 -1.881 0.000) 1.881 3.218 ( 0.000 -3.949 0.000) 3.949 3.297 ( 0.000 -4.273 0.000) 4.273 3.309 ( 0.000 -2.867 0.000) 2.867 3.454 ( 0.000 -0.597 0.000) 0.597 3.483 ( 0.000 -1.037 0.000) 1.037 3.611 ( 0.000 -0.246 0.000) 0.246 3.702 ( 0.000 -0.791 0.000) 0.791 3.831 ( 0.000 -4.736 0.000) 4.736 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 5.279 8.065 0.000) 9.639 0.314 ( 6.439 8.402 0.000) 10.586 0.586 ( -2.932 5.622 0.000) 6.341 0.602 ( 0.343 5.130 0.000) 5.142 0.644 ( 11.629 16.052 0.000) 19.822 0.710 ( 2.596 7.484 0.000) 7.922 0.757 ( -0.350 -2.201 0.000) 2.229 0.822 ( -0.038 2.816 0.000) 2.816 0.878 ( 0.473 2.187 0.000) 2.237 0.990 ( 3.427 3.974 0.000) 5.247 1.050 ( -1.237 4.272 0.000) 4.447 1.057 ( -7.284 2.379 0.000) 7.663 1.105 ( 3.821 2.594 0.000) 4.618 1.161 ( -4.278 -1.734 0.000) 4.616 1.167 ( 2.654 6.889 0.000) 7.383 1.212 ( -1.395 2.897 0.000) 3.216 1.238 ( -2.021 -0.153 0.000) 2.026 1.331 ( -4.421 1.206 0.000) 4.582 1.386 ( -2.199 2.036 0.000) 2.997 1.399 ( 4.059 0.570 0.000) 4.098 1.415 ( -1.915 2.847 0.000) 3.431 1.548 ( -1.147 -1.054 0.000) 1.557 1.553 ( -1.836 -1.901 0.000) 2.643 1.601 ( -0.499 -0.696 0.000) 0.856 1.695 ( 5.004 3.904 0.000) 6.347 1.735 ( 0.442 4.241 0.000) 4.264 1.838 ( -0.523 -1.672 0.000) 1.752 1.868 ( -2.049 -0.658 0.000) 2.152 1.887 ( 0.113 -2.570 0.000) 2.572 1.926 ( 3.798 -0.888 0.000) 3.900 1.954 ( -1.522 3.048 0.000) 3.407 1.965 ( -2.634 4.161 0.000) 4.924 2.019 ( 2.999 -2.447 0.000) 3.871 2.044 ( 0.276 -2.129 0.000) 2.146 2.062 ( -0.518 -2.861 0.000) 2.907 2.138 ( 2.372 -6.584 0.000) 6.999 2.274 ( -0.540 2.290 0.000) 2.353 2.300 ( -1.107 2.801 0.000) 3.012 2.317 ( 1.676 0.541 0.000) 1.761 2.332 ( 1.985 -0.417 0.000) 2.028 2.454 ( 0.732 -0.348 0.000) 0.811 2.479 ( -0.138 -4.508 0.000) 4.511 2.532 ( 1.201 0.340 0.000) 1.248 2.557 ( -0.315 -1.992 0.000) 2.017 2.789 ( -1.152 -0.760 0.000) 1.380 2.792 ( -1.084 -1.404 0.000) 1.774 2.841 ( 1.298 -1.004 0.000) 1.641 2.849 ( 1.275 -1.180 0.000) 1.738 2.998 ( -0.576 6.588 0.000) 6.614 3.005 ( -0.591 2.863 0.000) 2.923 3.023 ( -3.997 4.959 0.000) 6.369 3.026 ( 0.403 6.022 0.000) 6.036 3.160 ( -2.915 -2.403 0.000) 3.778 3.274 ( -2.368 -3.333 0.000) 4.089 3.372 ( 3.783 -3.890 0.000) 5.426 3.469 ( 1.429 -1.802 0.000) 2.299 3.477 ( -0.623 -0.991 0.000) 1.171 3.562 ( -2.361 -2.120 0.000) 3.173 3.709 ( 0.806 -1.088 0.000) 1.354 3.821 ( -1.541 -4.027 0.000) 4.312 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 5.708 5.210 0.000) 7.728 0.476 ( 12.419 -2.208 0.000) 12.614 0.525 ( -2.494 4.519 0.000) 5.162 0.616 ( 0.918 2.940 0.000) 3.080 0.693 ( -4.136 2.205 0.000) 4.687 0.736 ( -7.889 0.838 0.000) 7.933 0.782 ( 2.663 -0.148 0.000) 2.667 0.829 ( 3.948 7.017 0.000) 8.052 0.918 ( 1.664 0.568 0.000) 1.758 0.967 ( 0.044 4.284 0.000) 4.284 1.007 ( -0.846 2.547 0.000) 2.684 1.040 ( -6.764 1.090 0.000) 6.851 1.059 ( 5.512 7.115 0.000) 9.000 1.173 ( 3.445 3.134 0.000) 4.658 1.205 ( -5.721 4.011 0.000) 6.987 1.239 ( -3.779 3.694 0.000) 5.284 1.246 ( 3.509 3.726 0.000) 5.118 1.275 ( 7.354 6.117 0.000) 9.566 1.300 ( -3.051 5.097 0.000) 5.940 1.392 ( -2.704 2.831 0.000) 3.915 1.464 ( 2.512 0.668 0.000) 2.599 1.511 ( -1.738 -0.973 0.000) 1.992 1.514 ( -3.205 -1.203 0.000) 3.423 1.523 ( -3.642 1.608 0.000) 3.981 1.791 ( 4.581 2.748 0.000) 5.342 1.808 ( 4.897 3.428 0.000) 5.978 1.832 ( -0.132 -1.082 0.000) 1.090 1.848 ( 0.050 -0.174 0.000) 0.181 1.872 ( -2.634 1.362 0.000) 2.965 1.906 ( -3.643 4.839 0.000) 6.057 1.935 ( 0.615 -0.734 0.000) 0.958 1.963 ( -0.949 -2.768 0.000) 2.926 2.028 ( 0.787 -1.858 0.000) 2.018 2.045 ( -0.385 -1.926 0.000) 1.964 2.104 ( 2.784 -3.980 0.000) 4.857 2.143 ( -1.168 -5.777 0.000) 5.894 2.267 ( -0.003 3.641 0.000) 3.641 2.277 ( -1.031 3.285 0.000) 3.443 2.351 ( 1.467 1.070 0.000) 1.816 2.361 ( 0.562 0.387 0.000) 0.682 2.469 ( 0.644 -2.023 0.000) 2.124 2.476 ( -0.187 -3.180 0.000) 3.185 2.545 ( 0.250 -2.192 0.000) 2.207 2.550 ( -0.340 -4.236 0.000) 4.250 2.773 ( -0.422 -0.932 0.000) 1.023 2.774 ( -0.582 -1.234 0.000) 1.364 2.863 ( 0.754 -1.202 0.000) 1.419 2.866 ( 0.391 -1.397 0.000) 1.451 2.982 ( -0.637 5.112 0.000) 5.152 2.983 ( -0.621 4.968 0.000) 5.007 3.001 ( 0.416 4.280 0.000) 4.300 3.020 ( -1.107 6.296 0.000) 6.392 3.153 ( 2.118 -1.096 0.000) 2.385 3.213 ( -3.516 -1.518 0.000) 3.830 3.428 ( 2.097 -2.298 0.000) 3.111 3.459 ( -1.212 -1.174 0.000) 1.688 3.502 ( 1.729 -4.347 0.000) 4.678 3.531 ( -1.304 -4.708 0.000) 4.885 3.735 ( 1.886 -2.023 0.000) 2.766 3.779 ( -2.420 -3.057 0.000) 3.899 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 0.000 11.747 0.000) 11.747 0.585 ( 0.000 13.303 0.000) 13.303 0.719 ( 0.000 1.294 0.000) 1.294 0.759 ( 0.000 7.231 0.000) 7.231 0.777 ( 0.000 8.697 0.000) 8.697 0.827 ( 0.000 5.243 0.000) 5.243 0.872 ( 0.000 19.713 0.000) 19.713 0.952 ( 0.000 9.155 0.000) 9.155 0.982 ( 0.000 5.739 0.000) 5.739 1.059 ( 0.000 6.624 0.000) 6.624 1.086 ( 0.000 1.579 0.000) 1.579 1.160 ( 0.000 0.182 0.000) 0.182 1.175 ( 0.000 3.770 0.000) 3.770 1.205 ( 0.000 -4.733 0.000) 4.733 1.263 ( 0.000 2.591 0.000) 2.591 1.303 ( 0.000 4.135 0.000) 4.135 1.335 ( 0.000 1.486 0.000) 1.486 1.347 ( 0.000 -3.321 0.000) 3.321 1.366 ( 0.000 10.604 0.000) 10.604 1.394 ( 0.000 1.601 0.000) 1.601 1.404 ( 0.000 0.246 0.000) 0.246 1.513 ( 0.000 -2.979 0.000) 2.979 1.523 ( 0.000 -1.870 0.000) 1.870 1.598 ( 0.000 0.622 0.000) 0.622 1.772 ( 0.000 -0.360 0.000) 0.360 1.793 ( 0.000 -2.776 0.000) 2.776 1.799 ( 0.000 6.488 0.000) 6.488 1.838 ( 0.000 -1.249 0.000) 1.249 1.894 ( 0.000 2.452 0.000) 2.452 1.933 ( 0.000 0.334 0.000) 0.334 1.953 ( 0.000 2.709 0.000) 2.709 1.956 ( 0.000 -3.392 0.000) 3.392 1.972 ( 0.000 -4.088 0.000) 4.088 1.998 ( 0.000 -2.738 0.000) 2.738 2.042 ( 0.000 2.963 0.000) 2.963 2.099 ( 0.000 2.016 0.000) 2.016 2.266 ( 0.000 -0.788 0.000) 0.788 2.314 ( 0.000 -0.483 0.000) 0.483 2.348 ( 0.000 2.253 0.000) 2.253 2.367 ( 0.000 2.386 0.000) 2.386 2.402 ( 0.000 -2.579 0.000) 2.579 2.471 ( 0.000 0.778 0.000) 0.778 2.520 ( 0.000 0.382 0.000) 0.382 2.559 ( 0.000 -0.423 0.000) 0.423 2.777 ( 0.000 -1.631 0.000) 1.631 2.785 ( 0.000 -1.303 0.000) 1.303 2.805 ( 0.000 -0.625 0.000) 0.625 2.806 ( 0.000 -1.161 0.000) 1.161 3.033 ( 0.000 -2.556 0.000) 2.556 3.080 ( 0.000 2.578 0.000) 2.578 3.089 ( 0.000 0.049 0.000) 0.049 3.100 ( 0.000 -0.433 0.000) 0.433 3.124 ( 0.000 -2.254 0.000) 2.254 3.179 ( 0.000 -7.192 0.000) 7.192 3.260 ( 0.000 -0.260 0.000) 0.260 3.442 ( 0.000 -0.520 0.000) 0.520 3.459 ( 0.000 -1.301 0.000) 1.301 3.600 ( 0.000 -0.961 0.000) 0.961 3.685 ( 0.000 -0.908 0.000) 0.908 3.721 ( 0.000 -5.652 0.000) 5.652 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -4.211 13.099 0.000) 13.759 0.508 ( 3.181 10.546 0.000) 11.015 0.722 ( -3.143 7.908 0.000) 8.510 0.737 ( -2.841 6.905 0.000) 7.467 0.743 ( 1.801 1.266 0.000) 2.201 0.819 ( -1.425 3.894 0.000) 4.147 0.918 ( -4.885 4.898 0.000) 6.917 0.928 ( -1.350 6.638 0.000) 6.774 0.979 ( 3.619 11.256 0.000) 11.824 1.078 ( 0.369 4.735 0.000) 4.750 1.088 ( -4.074 2.859 0.000) 4.977 1.112 ( 1.263 2.724 0.000) 3.002 1.163 ( -1.944 1.024 0.000) 2.197 1.177 ( 3.389 4.340 0.000) 5.506 1.240 ( -2.149 -0.865 0.000) 2.316 1.296 ( 1.727 6.173 0.000) 6.410 1.368 ( 1.549 10.553 0.000) 10.666 1.368 ( -1.257 0.219 0.000) 1.276 1.410 ( 3.003 3.223 0.000) 4.406 1.422 ( 4.510 1.612 0.000) 4.790 1.448 ( 2.126 -0.778 0.000) 2.264 1.508 ( -0.496 -1.935 0.000) 1.998 1.534 ( 0.201 1.003 0.000) 1.022 1.619 ( 0.849 0.978 0.000) 1.295 1.774 ( 1.053 1.446 0.000) 1.789 1.797 ( 0.375 -2.319 0.000) 2.349 1.800 ( 1.608 3.156 0.000) 3.542 1.844 ( 0.447 -1.189 0.000) 1.270 1.871 ( -3.541 1.908 0.000) 4.022 1.922 ( 1.120 -0.304 0.000) 1.160 1.965 ( -0.521 -3.368 0.000) 3.408 1.984 ( 1.515 0.565 0.000) 1.617 1.985 ( 1.973 -4.512 0.000) 4.925 2.014 ( 1.399 -0.777 0.000) 1.600 2.036 ( -0.550 3.305 0.000) 3.350 2.086 ( -1.602 2.163 0.000) 2.692 2.281 ( 1.537 -1.021 0.000) 1.846 2.310 ( 0.121 -1.167 0.000) 1.173 2.353 ( 0.530 2.066 0.000) 2.133 2.366 ( -0.397 2.850 0.000) 2.878 2.402 ( -0.018 -2.809 0.000) 2.809 2.446 ( -1.427 -0.387 0.000) 1.479 2.533 ( 0.216 -0.559 0.000) 0.599 2.537 ( -2.035 -0.329 0.000) 2.062 2.764 ( -0.902 -1.278 0.000) 1.565 2.774 ( -0.789 -0.664 0.000) 1.031 2.818 ( 0.886 -1.276 0.000) 1.553 2.819 ( 0.814 -1.706 0.000) 1.890 3.029 ( -0.109 -2.089 0.000) 2.092 3.066 ( -0.980 1.274 0.000) 1.607 3.073 ( -1.151 -0.239 0.000) 1.175 3.108 ( -0.735 -0.086 0.000) 0.740 3.130 ( 1.761 -0.307 0.000) 1.788 3.193 ( 1.016 -3.757 0.000) 3.892 3.279 ( 1.721 -2.166 0.000) 2.767 3.448 ( 0.524 -0.418 0.000) 0.670 3.448 ( -1.489 -1.768 0.000) 2.311 3.527 ( -4.939 -1.548 0.000) 5.176 3.683 ( -0.097 -1.494 0.000) 1.497 3.731 ( -0.109 -4.378 0.000) 4.379 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 5.006 5.340 0.000) 7.320 0.582 ( 3.934 8.385 0.000) 9.262 0.654 ( -3.510 7.675 0.000) 8.440 0.656 ( -7.376 -0.150 0.000) 7.378 0.754 ( -2.525 5.684 0.000) 6.220 0.757 ( -0.933 4.828 0.000) 4.917 0.863 ( 1.574 4.916 0.000) 5.162 0.928 ( -0.448 2.558 0.000) 2.597 0.944 ( -1.026 2.519 0.000) 2.720 1.036 ( -5.083 1.475 0.000) 5.293 1.092 ( -0.919 5.135 0.000) 5.217 1.094 ( 0.189 5.945 0.000) 5.948 1.184 ( 4.602 3.543 0.000) 5.808 1.242 ( -0.573 0.827 0.000) 1.006 1.286 ( 5.948 7.980 0.000) 9.952 1.334 ( -1.275 2.586 0.000) 2.883 1.337 ( 2.154 4.125 0.000) 4.654 1.416 ( -3.677 4.643 0.000) 5.922 1.426 ( 3.779 7.440 0.000) 8.345 1.457 ( 0.083 3.237 0.000) 3.238 1.483 ( 1.204 1.484 0.000) 1.911 1.518 ( 2.758 3.253 0.000) 4.265 1.519 ( -1.729 3.630 0.000) 4.021 1.590 ( -3.683 4.647 0.000) 5.929 1.806 ( 0.554 -1.290 0.000) 1.404 1.814 ( 2.609 -1.267 0.000) 2.901 1.821 ( -1.126 -0.260 0.000) 1.156 1.847 ( -0.429 -2.186 0.000) 2.227 1.880 ( 4.585 -0.069 0.000) 4.585 1.934 ( 1.554 0.228 0.000) 1.571 1.938 ( -2.212 -2.028 0.000) 3.001 2.003 ( -2.785 -0.526 0.000) 2.834 2.014 ( 1.124 1.431 0.000) 1.819 2.020 ( 0.181 0.947 0.000) 0.964 2.034 ( 0.542 -1.301 0.000) 1.409 2.046 ( -1.318 1.087 0.000) 1.708 2.318 ( 1.857 0.309 0.000) 1.883 2.329 ( 1.400 -1.492 0.000) 2.046 2.352 ( -0.656 2.049 0.000) 2.151 2.362 ( -0.156 -0.081 0.000) 0.176 2.403 ( 0.499 -3.186 0.000) 3.224 2.424 ( -1.119 -2.265 0.000) 2.526 2.502 ( -0.777 -0.173 0.000) 0.796 2.516 ( -1.593 -0.940 0.000) 1.850 2.752 ( -0.195 -0.875 0.000) 0.897 2.758 ( -0.752 -0.422 0.000) 0.862 2.830 ( 0.324 -2.065 0.000) 2.090 2.831 ( 0.341 -1.889 0.000) 1.920 3.038 ( 0.833 -0.590 0.000) 1.021 3.052 ( -0.847 0.817 0.000) 1.177 3.056 ( 0.326 0.172 0.000) 0.369 3.081 ( -1.692 -1.146 0.000) 2.044 3.174 ( 2.189 2.621 0.000) 3.415 3.201 ( -0.442 1.122 0.000) 1.205 3.321 ( 2.625 -5.460 0.000) 6.058 3.385 ( -3.991 -5.153 0.000) 6.518 3.460 ( 0.671 -0.381 0.000) 0.772 3.474 ( -1.014 -0.792 0.000) 1.287 3.688 ( 0.792 -2.537 0.000) 2.658 3.712 ( -1.458 -3.284 0.000) 3.594 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 0.000 10.953 0.000) 10.953 0.768 ( 0.000 4.986 0.000) 4.986 0.839 ( 0.000 10.265 0.000) 10.265 0.902 ( 0.000 6.362 0.000) 6.362 0.907 ( 0.000 3.032 0.000) 3.032 0.922 ( 0.000 5.155 0.000) 5.155 1.035 ( 0.000 -2.796 0.000) 2.796 1.103 ( 0.000 6.857 0.000) 6.857 1.107 ( 0.000 0.881 0.000) 0.881 1.152 ( 0.000 -1.843 0.000) 1.843 1.186 ( 0.000 5.472 0.000) 5.472 1.193 ( 0.000 1.060 0.000) 1.060 1.207 ( 0.000 6.269 0.000) 6.269 1.239 ( 0.000 13.450 0.000) 13.450 1.261 ( 0.000 -0.093 0.000) 0.093 1.273 ( 0.000 -3.808 0.000) 3.808 1.366 ( 0.000 3.535 0.000) 3.535 1.381 ( 0.000 1.384 0.000) 1.384 1.402 ( 0.000 -3.095 0.000) 3.095 1.412 ( 0.000 0.047 0.000) 0.047 1.475 ( 0.000 0.213 0.000) 0.213 1.546 ( 0.000 5.028 0.000) 5.028 1.594 ( 0.000 10.874 0.000) 10.874 1.597 ( 0.000 -0.811 0.000) 0.811 1.735 ( 0.000 -2.754 0.000) 2.754 1.754 ( 0.000 -0.580 0.000) 0.580 1.831 ( 0.000 -0.068 0.000) 0.068 1.852 ( 0.000 -1.533 0.000) 1.533 1.868 ( 0.000 -5.212 0.000) 5.212 1.874 ( 0.000 -5.664 0.000) 5.664 1.952 ( 0.000 3.224 0.000) 3.224 1.957 ( 0.000 3.459 0.000) 3.459 2.023 ( 0.000 4.268 0.000) 4.268 2.051 ( 0.000 6.104 0.000) 6.104 2.102 ( 0.000 3.079 0.000) 3.079 2.142 ( 0.000 2.301 0.000) 2.301 2.257 ( 0.000 -0.062 0.000) 0.062 2.303 ( 0.000 -0.573 0.000) 0.573 2.360 ( 0.000 -0.666 0.000) 0.666 2.389 ( 0.000 0.552 0.000) 0.552 2.391 ( 0.000 -0.222 0.000) 0.222 2.465 ( 0.000 -1.313 0.000) 1.313 2.523 ( 0.000 -0.310 0.000) 0.310 2.529 ( 0.000 -2.953 0.000) 2.953 2.748 ( 0.000 -1.172 0.000) 1.172 2.761 ( 0.000 -1.017 0.000) 1.017 2.779 ( 0.000 -1.627 0.000) 1.627 2.792 ( 0.000 -0.742 0.000) 0.742 2.981 ( 0.000 -1.951 0.000) 1.951 3.006 ( 0.000 -3.594 0.000) 3.594 3.018 ( 0.000 -5.460 0.000) 5.460 3.033 ( 0.000 -6.771 0.000) 6.771 3.135 ( 0.000 2.616 0.000) 2.616 3.168 ( 0.000 2.501 0.000) 2.501 3.285 ( 0.000 1.294 0.000) 1.294 3.432 ( 0.000 -1.370 0.000) 1.370 3.436 ( 0.000 -0.002 0.000) 0.002 3.571 ( 0.000 -1.898 0.000) 1.898 3.622 ( 0.000 -4.117 0.000) 4.117 3.661 ( 0.000 -1.670 0.000) 1.670 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 1.442 10.121 0.000) 10.223 0.738 ( -4.609 8.551 0.000) 9.715 0.809 ( -7.271 1.091 0.000) 7.353 0.818 ( 0.556 7.106 0.000) 7.128 0.884 ( -1.527 7.700 0.000) 7.850 0.914 ( -1.089 4.875 0.000) 4.995 0.996 ( -2.944 3.728 0.000) 4.750 1.024 ( -3.979 4.040 0.000) 5.671 1.104 ( -5.571 3.126 0.000) 6.388 1.158 ( -2.540 0.731 0.000) 2.643 1.171 ( 3.004 2.949 0.000) 4.210 1.204 ( -2.082 0.377 0.000) 2.116 1.213 ( 0.980 6.207 0.000) 6.284 1.218 ( 1.323 3.781 0.000) 4.005 1.294 ( 4.544 5.762 0.000) 7.338 1.328 ( 2.474 -3.100 0.000) 3.966 1.372 ( 2.123 -3.686 0.000) 4.254 1.387 ( -0.051 0.117 0.000) 0.128 1.450 ( 6.197 4.701 0.000) 7.778 1.484 ( 1.376 2.566 0.000) 2.912 1.538 ( 2.848 5.227 0.000) 5.952 1.550 ( 3.923 -0.596 0.000) 3.968 1.601 ( 0.754 -2.002 0.000) 2.139 1.608 ( 1.504 9.830 0.000) 9.944 1.744 ( 0.843 -2.668 0.000) 2.798 1.763 ( 0.904 -0.469 0.000) 1.019 1.830 ( -0.490 -1.584 0.000) 1.658 1.865 ( 0.805 -0.047 0.000) 0.806 1.877 ( 0.901 -5.232 0.000) 5.309 1.879 ( 0.427 -4.522 0.000) 4.542 1.907 ( -2.475 2.542 0.000) 3.548 1.935 ( -2.944 3.849 0.000) 4.845 2.042 ( 1.533 4.292 0.000) 4.558 2.070 ( 1.533 5.182 0.000) 5.404 2.102 ( -0.036 3.287 0.000) 3.287 2.141 ( -0.238 2.764 0.000) 2.775 2.260 ( 0.521 -0.819 0.000) 0.971 2.288 ( -1.058 -1.058 0.000) 1.496 2.363 ( 0.081 -0.886 0.000) 0.890 2.369 ( -1.702 -1.040 0.000) 1.995 2.388 ( -0.714 -1.089 0.000) 1.302 2.448 ( -1.668 0.553 0.000) 1.757 2.509 ( -0.970 -1.631 0.000) 1.898 2.532 ( 0.174 -0.627 0.000) 0.651 2.745 ( -0.252 -0.565 0.000) 0.619 2.761 ( 0.017 -0.654 0.000) 0.654 2.785 ( 0.430 -1.695 0.000) 1.749 2.793 ( 0.103 -1.083 0.000) 1.088 2.963 ( -1.107 -3.778 0.000) 3.937 2.997 ( -0.565 -6.549 0.000) 6.573 3.029 ( 0.496 -3.354 0.000) 3.390 3.032 ( -0.082 -3.354 0.000) 3.355 3.160 ( 0.038 2.232 0.000) 2.232 3.176 ( 3.435 1.310 0.000) 3.676 3.298 ( 0.784 1.349 0.000) 1.561 3.410 ( -3.110 -2.022 0.000) 3.710 3.448 ( 1.027 0.364 0.000) 1.090 3.500 ( -3.643 -1.028 0.000) 3.786 3.649 ( -0.996 -1.970 0.000) 2.208 3.654 ( 0.977 -3.388 0.000) 3.526 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -2.356 8.195 0.000) 8.527 0.675 ( -4.380 3.245 0.000) 5.451 0.766 ( 2.171 9.094 0.000) 9.349 0.808 ( -1.983 7.589 0.000) 7.843 0.889 ( 1.060 7.957 0.000) 8.027 0.893 ( -0.651 7.038 0.000) 7.068 0.963 ( 0.132 5.082 0.000) 5.084 0.971 ( -0.294 2.512 0.000) 2.529 1.012 ( -3.105 4.111 0.000) 5.152 1.055 ( -5.621 1.075 0.000) 5.723 1.211 ( 0.813 5.227 0.000) 5.290 1.218 ( 0.693 3.722 0.000) 3.786 1.229 ( 1.470 3.841 0.000) 4.112 1.246 ( 0.623 0.526 0.000) 0.816 1.338 ( 0.398 -1.396 0.000) 1.452 1.358 ( -0.516 -1.514 0.000) 1.599 1.385 ( 2.245 1.161 0.000) 2.527 1.417 ( 0.157 -2.196 0.000) 2.202 1.524 ( 2.019 3.578 0.000) 4.109 1.544 ( 0.002 3.647 0.000) 3.647 1.559 ( 4.329 4.364 0.000) 6.147 1.597 ( 0.250 0.733 0.000) 0.775 1.651 ( 2.440 7.282 0.000) 7.680 1.663 ( 2.305 1.012 0.000) 2.517 1.761 ( 0.830 -2.623 0.000) 2.751 1.777 ( -0.234 -2.265 0.000) 2.277 1.819 ( 0.442 0.062 0.000) 0.446 1.851 ( -0.606 0.228 0.000) 0.647 1.867 ( -3.282 3.592 0.000) 4.866 1.874 ( -1.154 -4.695 0.000) 4.835 1.898 ( 0.936 -3.028 0.000) 3.170 1.902 ( 0.596 -1.755 0.000) 1.853 2.072 ( 1.580 4.545 0.000) 4.812 2.097 ( -0.710 3.935 0.000) 3.999 2.100 ( 1.410 4.729 0.000) 4.935 2.126 ( -1.256 4.163 0.000) 4.349 2.281 ( 0.559 -2.667 0.000) 2.725 2.283 ( 1.604 -2.948 0.000) 3.356 2.327 ( -1.604 -2.505 0.000) 2.975 2.352 ( -2.752 -2.618 0.000) 3.798 2.375 ( 0.960 -0.434 0.000) 1.053 2.406 ( -2.216 0.566 0.000) 2.287 2.509 ( 0.914 0.123 0.000) 0.923 2.528 ( -0.707 1.505 0.000) 1.663 2.745 ( 0.378 0.249 0.000) 0.453 2.757 ( -0.579 0.182 0.000) 0.606 2.791 ( 0.239 -1.691 0.000) 1.707 2.794 ( -0.042 -1.559 0.000) 1.560 2.958 ( 0.654 -5.940 0.000) 5.976 2.980 ( -1.256 -7.726 0.000) 7.828 3.030 ( -0.068 -1.712 0.000) 1.714 3.031 ( -0.090 -1.642 0.000) 1.645 3.195 ( 3.490 0.795 0.000) 3.579 3.238 ( 1.819 1.543 0.000) 2.385 3.300 ( -0.714 0.794 0.000) 1.068 3.315 ( -4.716 -1.994 0.000) 5.120 3.465 ( 0.490 0.737 0.000) 0.886 3.470 ( -0.328 0.158 0.000) 0.364 3.637 ( 0.138 -2.555 0.000) 2.559 3.652 ( -0.904 -2.837 0.000) 2.977 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 0.000 4.630 0.000) 4.630 0.893 ( 0.000 6.421 0.000) 6.421 0.924 ( 0.000 -2.076 0.000) 2.076 0.979 ( 0.000 0.908 0.000) 0.908 0.981 ( 0.000 2.159 0.000) 2.159 0.983 ( 0.000 -0.497 0.000) 0.497 1.008 ( 0.000 6.348 0.000) 6.348 1.086 ( 0.000 -3.159 0.000) 3.159 1.131 ( 0.000 1.582 0.000) 1.582 1.175 ( 0.000 0.388 0.000) 0.388 1.210 ( 0.000 -2.050 0.000) 2.050 1.263 ( 0.000 6.934 0.000) 6.934 1.276 ( 0.000 4.678 0.000) 4.678 1.292 ( 0.000 0.564 0.000) 0.564 1.325 ( 0.000 3.076 0.000) 3.076 1.330 ( 0.000 -1.436 0.000) 1.436 1.367 ( 0.000 -2.420 0.000) 2.420 1.400 ( 0.000 3.047 0.000) 3.047 1.407 ( 0.000 1.007 0.000) 1.007 1.466 ( 0.000 5.827 0.000) 5.827 1.550 ( 0.000 -4.056 0.000) 4.056 1.578 ( 0.000 8.500 0.000) 8.500 1.663 ( 0.000 4.495 0.000) 4.495 1.672 ( 0.000 -1.857 0.000) 1.857 1.744 ( 0.000 -4.250 0.000) 4.250 1.751 ( 0.000 -6.159 0.000) 6.159 1.767 ( 0.000 1.992 0.000) 1.992 1.780 ( 0.000 2.622 0.000) 2.622 1.822 ( 0.000 0.122 0.000) 0.122 1.830 ( 0.000 -0.049 0.000) 0.049 2.013 ( 0.000 2.525 0.000) 2.525 2.024 ( 0.000 2.683 0.000) 2.683 2.121 ( 0.000 4.885 0.000) 4.885 2.167 ( 0.000 5.019 0.000) 5.019 2.172 ( 0.000 3.996 0.000) 3.996 2.192 ( 0.000 2.661 0.000) 2.661 2.261 ( 0.000 0.469 0.000) 0.469 2.285 ( 0.000 -1.365 0.000) 1.365 2.353 ( 0.000 -0.253 0.000) 0.253 2.356 ( 0.000 -3.026 0.000) 3.026 2.376 ( 0.000 -2.052 0.000) 2.052 2.431 ( 0.000 -1.734 0.000) 1.734 2.444 ( 0.000 -4.918 0.000) 4.918 2.497 ( 0.000 -2.378 0.000) 2.378 2.740 ( 0.000 0.657 0.000) 0.657 2.749 ( 0.000 -0.123 0.000) 0.123 2.750 ( 0.000 -0.879 0.000) 0.879 2.783 ( 0.000 0.093 0.000) 0.093 2.930 ( 0.000 -3.015 0.000) 3.015 2.932 ( 0.000 -3.090 0.000) 3.090 2.955 ( 0.000 -1.044 0.000) 1.044 2.960 ( 0.000 -1.628 0.000) 1.628 3.188 ( 0.000 2.923 0.000) 2.923 3.211 ( 0.000 1.972 0.000) 1.972 3.296 ( 0.000 -0.113 0.000) 0.113 3.399 ( 0.000 -2.164 0.000) 2.164 3.445 ( 0.000 0.963 0.000) 0.963 3.531 ( 0.000 -1.913 0.000) 1.913 3.556 ( 0.000 -2.534 0.000) 2.534 3.613 ( 0.000 -3.094 0.000) 3.094 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -4.440 1.774 0.000) 4.781 0.852 ( -1.548 4.271 0.000) 4.543 0.916 ( 0.682 7.707 0.000) 7.737 0.982 ( 0.507 1.899 0.000) 1.965 0.989 ( -1.450 7.906 0.000) 8.038 1.001 ( 1.509 3.270 0.000) 3.601 1.048 ( 1.821 1.554 0.000) 2.394 1.085 ( -2.931 2.426 0.000) 3.804 1.131 ( 3.882 -4.080 0.000) 5.632 1.172 ( -3.137 -0.368 0.000) 3.158 1.177 ( -3.045 3.842 0.000) 4.902 1.246 ( -1.362 2.841 0.000) 3.151 1.266 ( 1.559 2.276 0.000) 2.759 1.293 ( -0.741 -1.673 0.000) 1.830 1.313 ( 2.108 0.018 0.000) 2.108 1.343 ( 0.630 5.522 0.000) 5.558 1.355 ( -0.831 -0.187 0.000) 0.851 1.412 ( 0.497 4.311 0.000) 4.340 1.472 ( 4.374 -4.586 0.000) 6.338 1.487 ( 2.101 1.225 0.000) 2.432 1.551 ( 0.400 -3.791 0.000) 3.812 1.608 ( 1.495 4.940 0.000) 5.162 1.644 ( -1.707 4.736 0.000) 5.034 1.683 ( 1.207 -3.286 0.000) 3.500 1.722 ( -2.035 -3.326 0.000) 3.899 1.746 ( -0.551 -5.575 0.000) 5.602 1.762 ( 0.990 0.938 0.000) 1.364 1.810 ( 2.288 2.781 0.000) 3.601 1.847 ( 1.134 -0.584 0.000) 1.276 1.852 ( 2.471 0.678 0.000) 2.562 1.982 ( -2.635 3.351 0.000) 4.263 2.007 ( -1.844 2.899 0.000) 3.436 2.135 ( 1.218 4.549 0.000) 4.709 2.172 ( -0.046 3.647 0.000) 3.647 2.173 ( 0.596 4.431 0.000) 4.471 2.194 ( 0.189 2.515 0.000) 2.522 2.249 ( -1.079 -0.243 0.000) 1.106 2.259 ( -2.035 -1.869 0.000) 2.763 2.324 ( -3.164 -2.696 0.000) 4.157 2.342 ( -1.703 -3.032 0.000) 3.478 2.359 ( 0.534 0.134 0.000) 0.551 2.446 ( 1.031 -0.845 0.000) 1.333 2.477 ( -1.348 -1.569 0.000) 2.069 2.489 ( 2.600 -3.794 0.000) 4.599 2.746 ( 0.616 0.929 0.000) 1.115 2.751 ( 0.328 -0.346 0.000) 0.477 2.758 ( 0.524 -0.639 0.000) 0.826 2.781 ( -0.210 -0.027 0.000) 0.212 2.901 ( -1.790 -2.290 0.000) 2.907 2.905 ( -1.580 -1.506 0.000) 2.183 2.982 ( 1.446 -1.855 0.000) 2.352 2.985 ( 1.380 -1.817 0.000) 2.282 3.197 ( -0.649 1.742 0.000) 1.859 3.208 ( 1.975 1.807 0.000) 2.677 3.305 ( 0.377 -0.546 0.000) 0.664 3.366 ( -3.523 -2.439 0.000) 4.285 3.461 ( 1.402 0.950 0.000) 1.694 3.489 ( -1.587 -0.060 0.000) 1.588 3.591 ( 1.263 -3.034 0.000) 3.286 3.601 ( -1.105 -2.861 0.000) 3.067 ======================= Grid point 22 (15/36) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 0.257 6.617 0.000) 6.622 0.812 ( -2.545 7.288 0.000) 7.719 0.934 ( 0.901 7.021 0.000) 7.078 0.952 ( -1.445 6.452 0.000) 6.612 1.002 ( 1.295 3.522 0.000) 3.752 1.033 ( -2.134 3.582 0.000) 4.169 1.044 ( 2.409 6.677 0.000) 7.099 1.057 ( 0.266 4.148 0.000) 4.157 1.101 ( -2.790 3.867 0.000) 4.768 1.103 ( -3.401 4.711 0.000) 5.811 1.202 ( 1.976 -2.751 0.000) 3.387 1.225 ( -0.844 -0.605 0.000) 1.038 1.297 ( 0.743 -2.284 0.000) 2.402 1.302 ( 0.890 -1.532 0.000) 1.772 1.345 ( 0.151 2.584 0.000) 2.588 1.351 ( 0.238 4.434 0.000) 4.440 1.370 ( 2.726 0.007 0.000) 2.726 1.407 ( -1.063 2.781 0.000) 2.977 1.526 ( 1.830 -5.944 0.000) 6.219 1.534 ( 2.081 -2.012 0.000) 2.895 1.582 ( 0.872 -2.020 0.000) 2.200 1.597 ( -2.151 -1.370 0.000) 2.550 1.628 ( 1.482 -1.022 0.000) 1.800 1.680 ( -2.491 -4.016 0.000) 4.726 1.709 ( 1.363 -2.638 0.000) 2.969 1.732 ( -0.899 -3.021 0.000) 3.152 1.801 ( 2.739 -0.152 0.000) 2.744 1.849 ( -1.401 -1.522 0.000) 2.069 1.868 ( 3.463 2.762 0.000) 4.430 1.901 ( 2.391 2.644 0.000) 3.565 1.927 ( -2.680 3.498 0.000) 4.407 1.955 ( -3.223 3.748 0.000) 4.943 2.158 ( 0.857 3.361 0.000) 3.469 2.168 ( -0.350 2.853 0.000) 2.874 2.188 ( 0.789 3.585 0.000) 3.671 2.197 ( -0.042 2.649 0.000) 2.649 2.227 ( -0.946 -1.877 0.000) 2.102 2.228 ( -0.874 -1.680 0.000) 1.894 2.285 ( -0.548 -1.708 0.000) 1.794 2.301 ( -1.925 -2.334 0.000) 3.025 2.377 ( 1.510 0.683 0.000) 1.657 2.418 ( -2.524 0.712 0.000) 2.622 2.497 ( 1.905 -1.712 0.000) 2.561 2.517 ( 0.102 -2.864 0.000) 2.866 2.759 ( 0.491 0.906 0.000) 1.031 2.759 ( 0.394 0.045 0.000) 0.396 2.768 ( 0.428 -0.529 0.000) 0.680 2.775 ( -0.353 -0.221 0.000) 0.417 2.875 ( -0.646 -1.475 0.000) 1.610 2.879 ( -0.937 -0.894 0.000) 1.296 3.000 ( 0.444 -1.425 0.000) 1.492 3.001 ( 0.329 -1.415 0.000) 1.452 3.209 ( 2.093 0.621 0.000) 2.183 3.251 ( 1.291 -0.035 0.000) 1.292 3.285 ( -3.230 -1.283 0.000) 3.476 3.298 ( -1.163 -0.975 0.000) 1.518 3.479 ( 0.251 0.790 0.000) 0.829 3.483 ( 0.391 0.919 0.000) 0.998 3.586 ( -0.023 -2.591 0.000) 2.591 3.596 ( -0.541 -2.777 0.000) 2.829 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 0.000 -0.582 0.000) 0.582 0.906 ( 0.000 -1.983 0.000) 1.983 0.931 ( 0.000 1.774 0.000) 1.774 0.963 ( 0.000 -1.603 0.000) 1.603 0.982 ( 0.000 0.131 0.000) 0.131 0.995 ( 0.000 -1.201 0.000) 1.201 1.119 ( 0.000 4.982 0.000) 4.982 1.146 ( 0.000 7.506 0.000) 7.506 1.168 ( 0.000 2.563 0.000) 2.563 1.170 ( 0.000 -0.991 0.000) 0.991 1.199 ( 0.000 0.811 0.000) 0.811 1.240 ( 0.000 -2.804 0.000) 2.804 1.263 ( 0.000 -5.479 0.000) 5.479 1.284 ( 0.000 -5.243 0.000) 5.243 1.379 ( 0.000 3.449 0.000) 3.449 1.392 ( 0.000 6.112 0.000) 6.112 1.426 ( 0.000 6.028 0.000) 6.028 1.457 ( 0.000 -4.423 0.000) 4.423 1.462 ( 0.000 3.279 0.000) 3.279 1.491 ( 0.000 5.190 0.000) 5.190 1.546 ( 0.000 0.474 0.000) 0.474 1.589 ( 0.000 -4.531 0.000) 4.531 1.614 ( 0.000 -5.866 0.000) 5.866 1.614 ( 0.000 -4.536 0.000) 4.536 1.720 ( 0.000 3.162 0.000) 3.162 1.757 ( 0.000 -1.465 0.000) 1.465 1.780 ( 0.000 4.632 0.000) 4.632 1.831 ( 0.000 -0.659 0.000) 0.659 1.840 ( 0.000 2.510 0.000) 2.510 1.859 ( 0.000 0.876 0.000) 0.876 2.047 ( 0.000 0.980 0.000) 0.980 2.055 ( 0.000 0.384 0.000) 0.384 2.202 ( 0.000 2.869 0.000) 2.869 2.226 ( 0.000 0.579 0.000) 0.579 2.232 ( 0.000 0.561 0.000) 0.561 2.233 ( 0.000 0.723 0.000) 0.723 2.275 ( 0.000 1.625 0.000) 1.625 2.281 ( 0.000 1.477 0.000) 1.477 2.300 ( 0.000 -1.513 0.000) 1.513 2.316 ( 0.000 -2.552 0.000) 2.552 2.353 ( 0.000 -0.300 0.000) 0.300 2.365 ( 0.000 -2.328 0.000) 2.328 2.407 ( 0.000 -0.287 0.000) 0.287 2.438 ( 0.000 -2.995 0.000) 2.995 2.746 ( 0.000 0.239 0.000) 0.239 2.750 ( 0.000 -0.025 0.000) 0.025 2.773 ( 0.000 2.003 0.000) 2.003 2.791 ( 0.000 0.223 0.000) 0.223 2.897 ( 0.000 -0.200 0.000) 0.200 2.907 ( 0.000 0.336 0.000) 0.336 2.922 ( 0.000 -2.162 0.000) 2.162 2.930 ( 0.000 -1.510 0.000) 1.510 3.251 ( 0.000 1.971 0.000) 1.971 3.257 ( 0.000 4.020 0.000) 4.020 3.283 ( 0.000 -1.187 0.000) 1.187 3.339 ( 0.000 -3.838 0.000) 3.838 3.479 ( 0.000 2.533 0.000) 2.533 3.507 ( 0.000 -0.261 0.000) 0.261 3.518 ( 0.000 -1.271 0.000) 1.271 3.543 ( 0.000 -3.672 0.000) 3.672 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.20 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 1.007 4.169 0.000) 4.289 0.925 ( 0.135 3.344 0.000) 3.347 0.967 ( 3.650 -3.260 0.000) 4.894 0.990 ( 1.855 -2.846 0.000) 3.397 0.999 ( 1.826 0.778 0.000) 1.985 1.029 ( 3.347 -2.916 0.000) 4.439 1.129 ( 0.911 5.113 0.000) 5.193 1.138 ( -1.497 3.136 0.000) 3.475 1.139 ( -0.544 5.467 0.000) 5.494 1.195 ( -1.197 1.141 0.000) 1.653 1.198 ( 0.915 -1.159 0.000) 1.476 1.247 ( 1.632 -0.754 0.000) 1.798 1.250 ( -1.819 -2.692 0.000) 3.249 1.322 ( 3.380 -5.103 0.000) 6.121 1.358 ( -2.209 4.260 0.000) 4.799 1.367 ( -0.955 3.218 0.000) 3.357 1.395 ( -3.063 5.377 0.000) 6.188 1.452 ( -0.630 -4.713 0.000) 4.755 1.467 ( -0.153 0.935 0.000) 0.947 1.498 ( 0.906 4.935 0.000) 5.018 1.529 ( -1.570 0.079 0.000) 1.572 1.595 ( -0.916 -3.062 0.000) 3.196 1.599 ( 0.852 -4.643 0.000) 4.720 1.608 ( -1.185 -4.346 0.000) 4.505 1.716 ( -0.477 1.193 0.000) 1.285 1.749 ( -2.526 4.949 0.000) 5.556 1.753 ( -0.230 -1.948 0.000) 1.962 1.825 ( -1.017 -2.268 0.000) 2.486 1.866 ( 2.401 2.601 0.000) 3.539 1.888 ( 2.691 0.760 0.000) 2.796 2.029 ( -1.699 1.346 0.000) 2.168 2.040 ( -1.568 0.349 0.000) 1.607 2.204 ( -0.172 1.909 0.000) 1.917 2.213 ( -1.822 0.056 0.000) 1.823 2.217 ( -0.594 0.281 0.000) 0.657 2.226 ( -0.560 0.060 0.000) 0.563 2.254 ( -1.023 1.967 0.000) 2.217 2.263 ( -1.329 1.269 0.000) 1.838 2.282 ( -1.751 -1.204 0.000) 2.125 2.289 ( -1.178 -1.610 0.000) 1.995 2.368 ( 1.493 0.962 0.000) 1.776 2.409 ( 2.641 -3.342 0.000) 4.259 2.430 ( 1.776 -0.254 0.000) 1.794 2.445 ( 0.222 -1.498 0.000) 1.514 2.751 ( 0.491 0.343 0.000) 0.599 2.756 ( 0.520 -0.031 0.000) 0.521 2.775 ( 0.136 1.408 0.000) 1.415 2.787 ( -0.326 0.221 0.000) 0.394 2.895 ( 0.140 1.386 0.000) 1.393 2.905 ( -0.012 1.315 0.000) 1.315 2.941 ( 1.442 -2.615 0.000) 2.986 2.944 ( 1.171 -2.126 0.000) 2.427 3.237 ( -1.002 2.284 0.000) 2.494 3.253 ( -0.364 2.721 0.000) 2.746 3.281 ( -0.430 -1.864 0.000) 1.913 3.312 ( -2.506 -2.999 0.000) 3.908 3.489 ( 0.869 1.977 0.000) 2.159 3.500 ( -0.123 1.180 0.000) 1.187 3.536 ( 0.867 -2.387 0.000) 2.540 3.540 ( -0.284 -3.021 0.000) 3.034 ======================= Grid point 27 (18/36) ======================= q-point: ( 0.40 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 2.626 7.294 0.000) 7.753 0.938 ( 0.733 5.363 0.000) 5.413 1.007 ( 0.795 0.053 0.000) 0.797 1.014 ( 0.310 -1.325 0.000) 1.361 1.055 ( 3.314 1.831 0.000) 3.786 1.105 ( -1.696 3.813 0.000) 4.173 1.115 ( 4.245 -4.950 0.000) 6.521 1.133 ( 0.890 3.336 0.000) 3.453 1.150 ( 0.275 4.316 0.000) 4.325 1.169 ( -0.939 0.772 0.000) 1.216 1.174 ( -3.504 -1.030 0.000) 3.652 1.197 ( -2.290 0.366 0.000) 2.319 1.285 ( 1.614 2.725 0.000) 3.167 1.322 ( -2.914 2.099 0.000) 3.592 1.354 ( 0.650 0.835 0.000) 1.058 1.358 ( 0.263 1.466 0.000) 1.490 1.397 ( 3.490 -5.472 0.000) 6.490 1.439 ( 0.182 -2.692 0.000) 2.698 1.442 ( -2.166 -2.524 0.000) 3.326 1.486 ( -2.926 -1.531 0.000) 3.302 1.527 ( 1.978 2.612 0.000) 3.276 1.571 ( -2.356 -0.952 0.000) 2.541 1.596 ( 1.048 -0.931 0.000) 1.401 1.612 ( 0.067 -3.637 0.000) 3.637 1.704 ( -0.669 0.357 0.000) 0.758 1.705 ( -1.368 3.513 0.000) 3.770 1.757 ( 0.956 -3.733 0.000) 3.853 1.791 ( -2.160 -4.121 0.000) 4.652 1.924 ( 3.321 2.438 0.000) 4.119 1.945 ( 2.869 0.565 0.000) 2.924 1.985 ( -2.769 1.871 0.000) 3.342 1.997 ( -2.547 0.614 0.000) 2.620 2.185 ( -0.711 0.565 0.000) 0.908 2.188 ( -0.850 0.858 0.000) 1.208 2.213 ( -0.095 -1.007 0.000) 1.011 2.215 ( -0.397 -1.611 0.000) 1.659 2.242 ( -0.256 2.147 0.000) 2.162 2.244 ( -0.520 1.710 0.000) 1.787 2.263 ( -0.256 -0.312 0.000) 0.404 2.269 ( -0.732 -0.610 0.000) 0.954 2.402 ( 1.850 1.754 0.000) 2.550 2.434 ( -1.209 0.824 0.000) 1.463 2.449 ( 1.324 -3.084 0.000) 3.356 2.457 ( 0.510 -1.699 0.000) 1.774 2.763 ( 0.627 0.393 0.000) 0.740 2.768 ( 0.658 0.033 0.000) 0.659 2.773 ( -0.393 0.602 0.000) 0.719 2.779 ( -0.484 0.104 0.000) 0.495 2.903 ( 0.488 3.090 0.000) 3.128 2.907 ( 0.079 2.822 0.000) 2.823 2.964 ( 0.677 -2.419 0.000) 2.512 2.964 ( 0.690 -2.546 0.000) 2.637 3.228 ( 0.392 1.495 0.000) 1.545 3.249 ( -0.316 0.112 0.000) 0.336 3.261 ( -1.828 -1.062 0.000) 2.115 3.266 ( -0.910 -2.061 0.000) 2.253 3.502 ( 0.270 1.592 0.000) 1.615 3.503 ( 0.361 1.295 0.000) 1.345 3.538 ( 0.180 -2.131 0.000) 2.139 3.543 ( -0.108 -2.435 0.000) 2.437 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( 0.000 0.000 10.577) 10.577 0.233 ( 0.000 0.000 11.464) 11.464 0.393 ( 0.000 0.000 17.746) 17.746 0.408 ( 0.000 0.000 -7.481) 7.481 0.439 ( 0.000 0.000 -9.150) 9.150 0.679 ( 0.000 0.000 5.059) 5.059 0.712 ( 0.000 0.000 -11.705) 11.705 0.768 ( 0.000 0.000 -3.812) 3.812 0.889 ( 0.000 0.000 4.999) 4.999 0.891 ( 0.000 0.000 1.534) 1.534 0.934 ( 0.000 0.000 -3.211) 3.211 0.974 ( 0.000 0.000 -3.223) 3.223 1.076 ( 0.000 0.000 0.160) 0.160 1.079 ( 0.000 0.000 -0.137) 0.137 1.191 ( 0.000 0.000 -0.111) 0.111 1.203 ( 0.000 0.000 -1.545) 1.545 1.366 ( 0.000 0.000 2.077) 2.077 1.386 ( 0.000 0.000 0.036) 0.036 1.386 ( 0.000 0.000 -0.023) 0.023 1.395 ( 0.000 0.000 -0.471) 0.471 1.511 ( 0.000 0.000 6.144) 6.144 1.574 ( 0.000 0.000 0.130) 0.130 1.577 ( 0.000 0.000 -0.169) 0.169 1.587 ( 0.000 0.000 -1.339) 1.339 1.593 ( 0.000 0.000 1.808) 1.808 1.667 ( 0.000 0.000 -5.535) 5.535 1.883 ( 0.000 0.000 1.183) 1.183 1.906 ( 0.000 0.000 0.725) 0.725 1.913 ( 0.000 0.000 -1.654) 1.654 1.921 ( 0.000 0.000 -0.693) 0.693 1.939 ( 0.000 0.000 1.574) 1.574 1.944 ( 0.000 0.000 0.435) 0.435 2.042 ( 0.000 0.000 -0.079) 0.079 2.047 ( 0.000 0.000 -0.863) 0.863 2.147 ( 0.000 0.000 2.306) 2.306 2.189 ( 0.000 0.000 -1.598) 1.598 2.272 ( 0.000 0.000 0.163) 0.163 2.276 ( 0.000 0.000 -0.167) 0.167 2.286 ( 0.000 0.000 0.006) 0.006 2.286 ( 0.000 0.000 0.006) 0.006 2.467 ( 0.000 0.000 2.526) 2.526 2.506 ( 0.000 0.000 -0.827) 0.827 2.551 ( 0.000 0.000 -0.592) 0.592 2.555 ( 0.000 0.000 -0.707) 0.707 2.792 ( 0.000 0.000 -0.852) 0.852 2.800 ( 0.000 0.000 -1.566) 1.566 2.862 ( 0.000 0.000 -0.002) 0.002 2.862 ( 0.000 0.000 0.002) 0.002 2.866 ( 0.000 0.000 1.017) 1.017 2.869 ( 0.000 0.000 0.747) 0.747 2.982 ( 0.000 0.000 0.056) 0.056 2.983 ( 0.000 0.000 -0.056) 0.056 3.141 ( 0.000 0.000 2.628) 2.628 3.208 ( 0.000 0.000 -3.803) 3.803 3.340 ( 0.000 0.000 0.076) 0.076 3.341 ( 0.000 0.000 0.005) 0.005 3.560 ( 0.000 0.000 5.310) 5.310 3.662 ( 0.000 0.000 -4.437) 4.437 3.901 ( 0.000 0.000 1.477) 1.477 3.928 ( 0.000 0.000 -1.043) 1.043 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 5.494 0.000 7.215) 9.069 0.371 ( 11.197 0.000 6.675) 13.035 0.430 ( 2.113 0.000 -8.243) 8.509 0.515 ( 6.888 0.000 -7.091) 9.886 0.537 ( 11.151 0.000 12.283) 16.590 0.631 ( -3.888 0.000 4.603) 6.026 0.710 ( -3.572 0.000 -5.779) 6.793 0.770 ( 2.883 0.000 -6.176) 6.816 0.915 ( 2.065 0.000 3.917) 4.427 0.940 ( 5.337 0.000 1.005) 5.430 0.976 ( -0.981 0.000 -2.049) 2.271 0.996 ( 3.436 0.000 -5.141) 6.184 1.033 ( -3.827 0.000 1.253) 4.027 1.065 ( -0.391 0.000 -1.754) 1.797 1.177 ( -0.966 0.000 0.098) 0.971 1.187 ( -0.638 0.000 -0.556) 0.846 1.296 ( -6.788 0.000 0.894) 6.846 1.314 ( -5.582 0.000 -0.778) 5.636 1.369 ( -3.276 0.000 3.052) 4.478 1.398 ( 0.228 0.000 -0.355) 0.422 1.447 ( -1.857 0.000 5.249) 5.568 1.553 ( -2.265 0.000 -3.106) 3.844 1.584 ( -1.660 0.000 1.583) 2.293 1.615 ( -4.055 0.000 -2.352) 4.688 1.650 ( 5.576 0.000 0.067) 5.576 1.652 ( 5.820 0.000 -0.084) 5.821 1.864 ( -1.753 0.000 1.370) 2.225 1.889 ( -1.738 0.000 0.656) 1.858 1.897 ( -0.249 0.000 -1.908) 1.924 1.903 ( -1.884 0.000 -0.626) 1.985 1.932 ( -3.356 0.000 2.020) 3.917 1.960 ( 1.131 0.000 -0.459) 1.221 2.037 ( 2.197 0.000 1.256) 2.531 2.069 ( 2.214 0.000 -0.953) 2.410 2.138 ( -0.411 0.000 3.658) 3.681 2.226 ( 0.408 0.000 -5.046) 5.063 2.241 ( -1.688 0.000 0.102) 1.691 2.243 ( -1.727 0.000 -0.096) 1.729 2.314 ( 1.427 0.000 0.041) 1.428 2.315 ( 1.403 0.000 -0.042) 1.403 2.480 ( 1.364 0.000 1.962) 2.390 2.518 ( 1.694 0.000 -1.496) 2.260 2.562 ( 0.793 0.000 1.971) 2.125 2.599 ( 2.041 0.000 -1.330) 2.436 2.788 ( -0.353 0.000 -0.439) 0.563 2.796 ( -0.594 0.000 -1.033) 1.192 2.868 ( 0.487 0.000 0.708) 0.860 2.872 ( 0.448 0.000 0.341) 0.564 2.874 ( 1.247 0.000 0.009) 1.247 2.875 ( 1.260 0.000 -0.009) 1.260 2.972 ( -0.991 0.000 0.052) 0.992 2.973 ( -1.000 0.000 -0.052) 1.002 3.182 ( -1.395 0.000 -0.012) 1.395 3.215 ( 2.852 0.000 -4.787) 5.572 3.352 ( 1.577 0.000 0.146) 1.584 3.380 ( 2.518 0.000 -2.705) 3.695 3.575 ( 1.602 0.000 5.421) 5.653 3.669 ( 0.542 0.000 -3.682) 3.722 3.813 ( -6.427 0.000 5.795) 8.654 3.865 ( -3.591 0.000 -0.602) 3.641 ======================= Grid point 57 (21/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 6.955 0.000 2.528) 7.400 0.483 ( 2.166 0.000 -2.659) 3.430 0.532 ( -3.779 0.000 -1.018) 3.914 0.592 ( 10.208 0.000 2.881) 10.607 0.603 ( -5.992 0.000 -4.822) 7.691 0.656 ( 5.405 0.000 -3.016) 6.189 0.756 ( 8.536 0.000 4.297) 9.556 0.832 ( 1.216 0.000 -2.319) 2.618 0.882 ( -5.151 0.000 0.073) 5.152 0.899 ( -5.266 0.000 -1.117) 5.383 1.015 ( 2.572 0.000 3.674) 4.485 1.031 ( 4.285 0.000 3.338) 5.432 1.087 ( 4.081 0.000 -0.150) 4.084 1.093 ( 1.517 0.000 -2.626) 3.032 1.138 ( -2.280 0.000 -0.645) 2.369 1.172 ( -4.404 0.000 2.048) 4.857 1.188 ( 0.385 0.000 -2.540) 2.569 1.208 ( -4.925 0.000 -1.498) 5.148 1.296 ( -1.286 0.000 2.968) 3.234 1.344 ( -5.134 0.000 -1.704) 5.410 1.474 ( 2.342 0.000 1.447) 2.753 1.510 ( -1.494 0.000 -1.754) 2.304 1.549 ( -1.439 0.000 2.182) 2.614 1.554 ( -1.963 0.000 1.871) 2.712 1.756 ( 4.986 0.000 0.277) 4.994 1.762 ( 5.197 0.000 -0.271) 5.205 1.839 ( -3.450 0.000 0.481) 3.484 1.843 ( -0.307 0.000 0.223) 0.379 1.849 ( -3.669 0.000 -0.458) 3.698 1.860 ( -2.198 0.000 -0.369) 2.229 1.912 ( 1.013 0.000 -1.568) 1.867 1.946 ( -2.051 0.000 -3.653) 4.189 2.080 ( 2.120 0.000 2.497) 3.276 2.108 ( -0.284 0.000 1.282) 1.313 2.151 ( 2.710 0.000 0.416) 2.742 2.204 ( -2.220 0.000 -3.396) 4.057 2.217 ( -0.648 0.000 0.043) 0.649 2.218 ( -0.735 0.000 -0.040) 0.736 2.333 ( 0.526 0.000 0.013) 0.526 2.334 ( 0.494 0.000 -0.015) 0.494 2.514 ( 1.844 0.000 2.158) 2.839 2.540 ( -0.414 0.000 0.861) 0.955 2.583 ( 1.924 0.000 0.818) 2.091 2.613 ( -0.629 0.000 -0.953) 1.142 2.780 ( -0.278 0.000 -0.288) 0.400 2.783 ( -0.514 0.000 -0.496) 0.714 2.880 ( 0.649 0.000 0.355) 0.739 2.884 ( 0.384 0.000 0.037) 0.385 2.905 ( 1.733 0.000 0.022) 1.733 2.906 ( 1.741 0.000 -0.021) 1.741 2.946 ( -1.565 0.000 0.038) 1.566 2.946 ( -1.593 0.000 -0.038) 1.593 3.178 ( 1.074 0.000 1.192) 1.604 3.212 ( -1.864 0.000 -1.856) 2.631 3.390 ( 1.656 0.000 -1.832) 2.469 3.406 ( 0.104 0.000 -3.097) 3.099 3.618 ( 2.460 0.000 4.306) 4.959 3.662 ( -1.784 0.000 1.626) 2.414 3.754 ( 0.475 0.000 0.918) 1.033 3.796 ( -3.199 0.000 -1.905) 3.723 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 0.000 7.580 8.485) 11.378 0.368 ( 0.000 11.949 6.021) 13.380 0.502 ( 0.000 8.337 -6.800) 10.759 0.518 ( 0.000 5.357 -9.918) 11.272 0.587 ( 0.000 15.994 10.826) 19.314 0.722 ( 0.000 4.201 4.495) 6.152 0.755 ( 0.000 4.785 -3.934) 6.194 0.805 ( 0.000 4.682 -3.048) 5.586 0.914 ( 0.000 2.622 1.640) 3.093 0.952 ( 0.000 4.239 2.028) 4.699 0.973 ( 0.000 4.557 -3.497) 5.744 1.029 ( 0.000 4.468 -3.500) 5.676 1.135 ( 0.000 4.763 0.402) 4.780 1.145 ( 0.000 5.713 -0.672) 5.752 1.193 ( 0.000 1.334 0.092) 1.337 1.206 ( 0.000 0.881 -1.656) 1.876 1.354 ( 0.000 -1.074 1.764) 2.066 1.366 ( 0.000 -1.989 2.069) 2.870 1.387 ( 0.000 -0.996 -0.575) 1.150 1.391 ( 0.000 0.092 -0.096) 0.133 1.453 ( 0.000 -2.594 3.344) 4.233 1.522 ( 0.000 -3.134 -3.175) 4.461 1.577 ( 0.000 -1.452 0.467) 1.525 1.584 ( 0.000 -0.003 -0.005) 0.006 1.678 ( 0.000 6.578 1.949) 6.861 1.721 ( 0.000 4.549 -1.932) 4.942 1.844 ( 0.000 -2.961 0.613) 3.024 1.865 ( 0.000 -3.428 -1.438) 3.717 1.899 ( 0.000 -0.994 1.376) 1.697 1.919 ( 0.000 -0.783 -0.797) 1.117 1.963 ( 0.000 1.348 1.181) 1.792 1.973 ( 0.000 2.840 0.083) 2.841 2.021 ( 0.000 -1.991 -0.190) 2.000 2.024 ( 0.000 -1.992 -0.626) 2.088 2.098 ( 0.000 -2.672 1.871) 3.262 2.099 ( 0.000 -3.516 1.467) 3.809 2.294 ( 0.000 0.008 0.869) 0.869 2.298 ( 0.000 2.238 0.138) 2.242 2.307 ( 0.000 0.794 -0.172) 0.812 2.308 ( 0.000 1.888 -0.361) 1.922 2.458 ( 0.000 -2.419 0.113) 2.422 2.475 ( 0.000 -0.953 -2.193) 2.392 2.494 ( 0.000 -0.862 2.251) 2.410 2.545 ( 0.000 0.532 -1.996) 2.066 2.783 ( 0.000 -0.664 -0.895) 1.114 2.787 ( 0.000 -0.881 -1.105) 1.413 2.842 ( 0.000 -1.160 0.758) 1.386 2.843 ( 0.000 -1.243 0.572) 1.368 3.014 ( 0.000 2.779 0.240) 2.789 3.019 ( 0.000 3.298 -0.291) 3.311 3.025 ( 0.000 9.425 2.728) 9.812 3.118 ( 0.000 -2.279 2.264) 3.212 3.139 ( 0.000 10.987 -10.437) 15.154 3.176 ( 0.000 -3.126 -3.290) 4.538 3.310 ( 0.000 -2.811 0.106) 2.813 3.314 ( 0.000 -2.134 -0.438) 2.178 3.549 ( 0.000 -0.946 5.125) 5.212 3.651 ( 0.000 -1.049 -4.533) 4.653 3.806 ( 0.000 -7.856 5.129) 9.382 3.840 ( 0.000 -5.269 0.249) 5.275 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.20 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 1.822 8.266 6.703) 10.797 0.398 ( 6.095 4.706 7.542) 10.778 0.491 ( 0.691 6.287 -6.994) 9.430 0.568 ( 4.125 3.723 -8.514) 10.167 0.668 ( -4.072 3.920 2.704) 6.266 0.719 ( 8.304 12.924 6.455) 16.663 0.738 ( -3.314 3.102 -3.221) 5.566 0.824 ( 1.964 5.819 -1.651) 6.360 0.922 ( 1.695 1.735 3.570) 4.316 0.987 ( 2.382 2.398 -1.282) 3.615 1.022 ( 0.784 4.595 -1.694) 4.959 1.042 ( 2.854 4.490 -3.594) 6.421 1.087 ( -3.990 4.555 1.698) 6.289 1.126 ( -1.310 4.954 -1.819) 5.437 1.180 ( -0.494 0.554 0.255) 0.785 1.183 ( -0.438 0.968 -0.527) 1.186 1.286 ( -4.104 0.266 2.516) 4.821 1.324 ( -4.606 1.066 -1.155) 4.867 1.392 ( 0.155 0.859 0.551) 1.032 1.399 ( 1.754 0.198 -0.057) 1.767 1.467 ( -1.606 1.851 4.130) 4.802 1.538 ( -0.568 -2.512 -1.778) 3.130 1.567 ( -0.743 -0.954 0.608) 1.353 1.576 ( -1.543 -0.231 -1.255) 2.003 1.701 ( 3.937 4.053 0.657) 5.689 1.721 ( 1.574 4.460 -1.224) 4.886 1.839 ( -0.489 -1.943 0.665) 2.111 1.860 ( -0.358 -2.459 -1.685) 3.002 1.895 ( -1.846 -0.475 1.348) 2.335 1.914 ( 0.004 -0.285 -0.807) 0.856 1.968 ( -1.739 3.469 0.400) 3.901 1.974 ( -0.499 2.279 0.364) 2.361 2.017 ( 1.803 -1.757 1.124) 2.757 2.045 ( 1.990 -2.225 -0.861) 3.107 2.086 ( -0.536 -3.896 2.207) 4.509 2.125 ( 0.968 -5.314 -1.363) 5.571 2.286 ( -0.807 2.952 0.827) 3.171 2.297 ( -0.901 3.198 -0.308) 3.337 2.320 ( 1.588 0.065 0.317) 1.620 2.328 ( 1.738 -0.190 -0.415) 1.797 2.463 ( 0.905 -1.983 0.888) 2.354 2.493 ( 0.852 -3.014 -0.187) 3.137 2.505 ( 1.313 -0.857 0.047) 1.569 2.545 ( -0.008 -1.933 -1.692) 2.569 2.777 ( -0.560 -0.749 -0.572) 1.096 2.780 ( -0.572 -1.076 -0.756) 1.434 2.850 ( 0.730 -1.166 0.546) 1.479 2.854 ( 0.810 -1.205 0.167) 1.461 3.006 ( -1.106 5.228 0.581) 5.375 3.008 ( -0.529 3.089 0.204) 3.140 3.024 ( -0.948 6.923 0.080) 6.988 3.028 ( -2.863 6.801 0.053) 7.380 3.157 ( -0.797 -2.345 0.217) 2.486 3.206 ( 1.234 -0.673 -5.369) 5.550 3.333 ( 2.045 -1.630 -0.877) 2.759 3.349 ( 2.596 -2.897 -2.242) 4.489 3.559 ( 1.042 -1.397 5.395) 5.669 3.658 ( 0.628 -1.027 -4.042) 4.217 3.738 ( -4.636 -5.838 6.654) 9.993 3.813 ( -2.821 -4.571 -1.454) 5.565 ======================= Grid point 62 (24/36) ======================= q-point: ( 0.40 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 6.245 4.401 2.473) 8.030 0.516 ( 3.514 3.190 -1.120) 4.877 0.558 ( -1.305 2.927 -1.785) 3.668 0.579 ( 4.340 1.279 5.052) 6.781 0.627 ( -2.584 2.113 -4.486) 5.592 0.702 ( 5.495 1.491 -6.003) 8.274 0.771 ( -8.110 -0.138 2.190) 8.402 0.809 ( -2.014 4.341 -1.496) 5.014 0.946 ( 0.723 2.766 2.302) 3.670 0.984 ( -1.983 4.776 -1.037) 5.274 1.037 ( 3.251 3.362 4.103) 6.222 1.079 ( 4.194 4.365 2.359) 6.496 1.102 ( -1.382 2.324 2.512) 3.690 1.137 ( 2.997 4.271 -2.042) 5.603 1.176 ( 1.090 3.536 -2.928) 4.718 1.204 ( -1.246 2.696 -2.329) 3.774 1.244 ( 0.559 5.721 0.110) 5.749 1.256 ( -0.830 4.391 -0.664) 4.518 1.342 ( -2.840 4.404 2.485) 5.799 1.381 ( -3.880 3.401 -1.305) 5.322 1.474 ( 1.421 0.240 1.032) 1.772 1.498 ( -2.039 -0.897 -1.186) 2.524 1.537 ( -0.944 -0.556 1.699) 2.022 1.546 ( -1.261 -0.316 1.280) 1.825 1.790 ( 4.383 2.253 -0.066) 4.928 1.796 ( 4.182 2.226 -0.623) 4.778 1.839 ( -0.174 -0.385 -0.223) 0.477 1.840 ( -0.511 -0.276 -0.529) 0.785 1.863 ( -1.860 1.317 0.356) 2.307 1.891 ( -1.950 2.012 -1.933) 3.405 1.923 ( -1.355 2.653 0.511) 3.022 1.945 ( -2.271 0.918 -1.440) 2.842 2.054 ( 1.624 -2.389 2.000) 3.513 2.073 ( -0.355 -3.001 1.311) 3.294 2.098 ( 2.032 -4.175 -0.082) 4.644 2.126 ( -0.749 -5.303 -1.635) 5.599 2.271 ( -0.402 4.286 0.366) 4.320 2.276 ( -0.886 4.055 -0.120) 4.153 2.348 ( 1.030 0.736 -0.095) 1.269 2.353 ( 0.559 0.612 -0.589) 1.017 2.487 ( 1.211 -2.479 1.788) 3.287 2.501 ( -0.100 -3.561 1.799) 3.991 2.531 ( 1.003 -3.204 -1.182) 3.560 2.543 ( -0.282 -4.737 -1.125) 4.877 2.768 ( -0.266 -0.888 -0.253) 0.961 2.769 ( -0.400 -1.011 -0.359) 1.145 2.863 ( 0.501 -1.404 0.101) 1.494 2.866 ( 0.268 -1.416 -0.104) 1.445 2.986 ( -0.672 5.074 0.242) 5.124 2.987 ( -0.822 5.158 0.200) 5.227 3.005 ( 0.185 4.576 0.374) 4.595 3.015 ( -0.681 5.702 -0.507) 5.765 3.164 ( 1.335 -1.140 1.167) 2.108 3.196 ( -1.565 -1.379 -1.695) 2.688 3.371 ( 1.421 -1.960 -2.092) 3.200 3.381 ( 0.505 -2.582 -2.921) 3.931 3.590 ( 2.134 -2.477 5.492) 6.392 3.640 ( -2.785 -2.377 4.516) 5.814 3.704 ( 1.504 -3.922 -1.842) 4.586 3.751 ( -3.048 -3.763 -2.880) 5.634 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 0.000 9.742 3.587) 10.381 0.613 ( 0.000 7.694 -2.426) 8.067 0.622 ( 0.000 9.969 -1.564) 10.091 0.694 ( 0.000 10.135 -4.108) 10.936 0.818 ( 0.000 6.086 1.893) 6.374 0.845 ( 0.000 4.167 -0.416) 4.187 0.941 ( 0.000 16.864 5.466) 17.728 0.972 ( 0.000 8.227 1.870) 8.437 0.997 ( 0.000 5.516 1.532) 5.725 1.043 ( 0.000 5.098 -1.456) 5.301 1.079 ( 0.000 5.979 -1.642) 6.201 1.095 ( 0.000 1.488 -3.490) 3.793 1.205 ( 0.000 0.994 -0.314) 1.043 1.205 ( 0.000 3.319 0.344) 3.337 1.280 ( 0.000 3.624 1.297) 3.849 1.291 ( 0.000 2.733 -0.192) 2.740 1.326 ( 0.000 -1.184 -0.406) 1.252 1.332 ( 0.000 -1.603 -0.836) 1.808 1.372 ( 0.000 3.795 1.589) 4.114 1.398 ( 0.000 1.724 -0.199) 1.735 1.430 ( 0.000 0.497 1.280) 1.373 1.470 ( 0.000 -1.739 -3.042) 3.504 1.542 ( 0.000 -1.808 1.628) 2.433 1.581 ( 0.000 -0.461 -1.779) 1.838 1.774 ( 0.000 -2.024 0.502) 2.085 1.789 ( 0.000 0.746 -0.902) 1.171 1.819 ( 0.000 1.886 1.247) 2.261 1.829 ( 0.000 3.220 -0.222) 3.227 1.902 ( 0.000 1.738 0.760) 1.897 1.920 ( 0.000 0.953 -1.004) 1.384 1.960 ( 0.000 -0.735 0.503) 0.891 1.960 ( 0.000 -3.604 0.226) 3.611 1.974 ( 0.000 -2.403 0.592) 2.475 1.997 ( 0.000 -1.630 -0.881) 1.852 2.072 ( 0.000 1.972 2.416) 3.119 2.100 ( 0.000 1.726 -0.285) 1.750 2.278 ( 0.000 -0.943 1.101) 1.449 2.302 ( 0.000 -0.880 -1.131) 1.433 2.344 ( 0.000 1.818 -0.017) 1.819 2.355 ( 0.000 2.090 -0.968) 2.303 2.414 ( 0.000 -0.961 1.661) 1.919 2.469 ( 0.000 0.256 -3.539) 3.549 2.508 ( 0.000 0.552 2.844) 2.897 2.555 ( 0.000 0.016 -1.405) 1.405 2.767 ( 0.000 -1.044 -0.505) 1.160 2.769 ( 0.000 -0.794 -0.735) 1.082 2.815 ( 0.000 -1.447 0.510) 1.534 2.817 ( 0.000 -1.240 0.437) 1.315 3.050 ( 0.000 -3.098 1.656) 3.513 3.082 ( 0.000 2.699 0.260) 2.711 3.084 ( 0.000 -2.256 -0.670) 2.353 3.097 ( 0.000 0.811 -1.967) 2.127 3.120 ( 0.000 -1.750 1.887) 2.574 3.161 ( 0.000 -5.690 -1.799) 5.968 3.272 ( 0.000 0.750 1.351) 1.545 3.331 ( 0.000 2.496 -5.219) 5.786 3.527 ( 0.000 -1.208 4.625) 4.780 3.624 ( 0.000 -1.740 -4.638) 4.954 3.684 ( 0.000 -4.448 4.486) 6.318 3.731 ( 0.000 -4.886 -0.480) 4.910 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.20 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 1.627 8.982 3.563) 9.799 0.564 ( -2.127 11.044 4.158) 11.990 0.639 ( 1.178 6.156 -6.106) 8.751 0.667 ( -0.556 8.194 -5.197) 9.719 0.766 ( -4.933 5.584 1.699) 7.642 0.805 ( -3.983 3.985 -1.939) 5.959 0.950 ( -4.076 4.955 2.220) 6.789 0.968 ( -0.841 7.586 2.096) 7.915 0.990 ( 0.016 5.709 1.626) 5.936 1.055 ( 1.192 4.587 -2.809) 5.510 1.113 ( 3.294 6.356 1.912) 7.410 1.130 ( -0.684 1.834 2.803) 3.418 1.167 ( 2.783 4.804 -0.318) 5.561 1.197 ( -2.258 2.852 1.377) 3.890 1.219 ( -2.544 0.386 -2.375) 3.501 1.243 ( 1.387 4.802 -3.469) 6.084 1.365 ( 0.068 7.603 0.677) 7.633 1.376 ( -0.496 2.588 0.004) 2.635 1.401 ( 3.538 2.004 -0.014) 4.066 1.416 ( 3.264 2.322 -1.046) 4.140 1.469 ( 2.175 -1.688 1.191) 3.000 1.487 ( 0.414 -2.244 -0.924) 2.462 1.560 ( 1.061 0.874 1.754) 2.228 1.598 ( 1.056 0.814 -1.864) 2.292 1.767 ( 0.252 0.605 0.170) 0.677 1.783 ( 0.107 0.492 -1.207) 1.308 1.821 ( 0.956 1.724 1.071) 2.243 1.835 ( 0.157 0.957 -0.317) 1.020 1.889 ( -1.690 0.152 1.510) 2.271 1.914 ( 0.248 0.602 -0.863) 1.081 1.976 ( 1.168 -3.297 0.648) 3.558 1.984 ( 1.908 -4.092 -0.167) 4.518 1.996 ( 1.414 -0.364 0.687) 1.613 2.009 ( 1.073 -0.973 -0.571) 1.556 2.051 ( -1.783 3.022 1.651) 3.878 2.080 ( -2.136 2.092 -0.845) 3.107 2.292 ( 1.461 -1.565 0.845) 2.302 2.305 ( 0.672 -1.531 -0.481) 1.740 2.350 ( 0.476 1.976 0.052) 2.033 2.360 ( 0.121 2.430 -0.652) 2.519 2.420 ( 0.479 -1.447 1.901) 2.436 2.460 ( -0.769 -0.683 -0.452) 1.124 2.500 ( -0.835 -0.308 -0.381) 0.968 2.530 ( -2.289 -0.165 -1.591) 2.792 2.759 ( -0.605 -0.902 -0.229) 1.110 2.763 ( -0.474 -0.590 -0.660) 1.004 2.821 ( 0.430 -1.639 0.339) 1.728 2.824 ( 0.523 -1.648 0.117) 1.733 3.046 ( -0.250 -2.425 1.563) 2.896 3.067 ( -1.044 0.671 -0.015) 1.241 3.071 ( -1.015 0.021 -0.070) 1.018 3.090 ( -0.624 -1.132 -1.976) 2.361 3.138 ( 1.501 0.290 1.497) 2.140 3.176 ( 0.991 -2.438 -1.761) 3.167 3.285 ( 1.204 -0.727 0.900) 1.670 3.331 ( -0.027 0.863 -4.374) 4.458 3.529 ( 0.219 -1.397 4.785) 4.990 3.616 ( -1.343 -4.070 -0.410) 4.305 3.648 ( -1.993 -1.861 1.943) 3.348 3.717 ( -1.625 -4.348 -2.081) 5.087 ======================= Grid point 67 (27/36) ======================= q-point: ( 0.40 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 3.020 5.746 3.260) 7.264 0.601 ( 2.295 5.085 0.082) 5.579 0.642 ( -1.673 4.911 0.464) 5.208 0.667 ( -1.904 6.539 1.173) 6.911 0.710 ( -0.868 5.991 -4.025) 7.270 0.714 ( -1.282 3.913 -3.246) 5.244 0.847 ( -3.232 5.192 0.839) 6.173 0.895 ( -5.507 4.121 -3.075) 7.534 0.998 ( 1.753 2.825 3.886) 5.114 1.048 ( -2.601 2.643 -0.530) 3.746 1.111 ( 0.690 3.155 2.361) 4.001 1.133 ( -1.729 2.339 1.574) 3.307 1.201 ( 3.341 4.163 2.227) 5.784 1.231 ( 0.562 2.897 -0.089) 2.953 1.262 ( 3.500 4.912 -2.716) 6.614 1.276 ( 0.976 4.406 -3.737) 5.859 1.369 ( 1.505 5.417 1.590) 5.843 1.397 ( 2.244 7.664 -1.238) 8.081 1.431 ( -0.611 3.833 0.551) 3.921 1.452 ( -0.593 2.962 -0.951) 3.167 1.489 ( 0.412 1.785 0.250) 1.849 1.492 ( 0.920 1.361 0.046) 1.643 1.559 ( -0.464 3.834 1.469) 4.132 1.582 ( -2.398 4.190 -0.881) 4.908 1.793 ( 1.547 -0.895 -0.082) 1.789 1.806 ( 1.237 -1.248 -1.049) 2.047 1.827 ( -0.014 0.209 0.856) 0.881 1.846 ( -0.314 -0.400 -0.792) 0.941 1.897 ( 3.208 0.464 1.747) 3.682 1.925 ( 1.396 0.595 -0.803) 1.717 1.970 ( -1.836 -2.500 1.896) 3.636 1.995 ( -2.480 -1.561 -0.725) 3.019 2.018 ( 0.682 0.746 0.383) 1.081 2.023 ( -0.041 1.372 0.511) 1.465 2.028 ( 0.544 -0.784 -0.510) 1.082 2.038 ( -0.972 1.259 -0.746) 1.757 2.328 ( 1.824 -0.862 0.645) 2.118 2.333 ( 1.853 -2.247 0.134) 2.916 2.352 ( -0.427 2.065 0.120) 2.112 2.358 ( -0.185 1.138 -0.364) 1.210 2.426 ( 0.121 -2.283 2.328) 3.263 2.442 ( -1.161 -2.148 1.672) 2.959 2.481 ( -0.830 -1.327 -2.067) 2.593 2.485 ( -1.550 -0.760 -2.628) 3.145 2.751 ( -0.133 -0.634 0.002) 0.648 2.754 ( -0.385 -0.410 -0.287) 0.631 2.828 ( 0.249 -2.015 -0.014) 2.030 2.830 ( 0.047 -2.017 -0.168) 2.024 3.046 ( 0.168 -0.455 0.629) 0.794 3.053 ( -0.542 0.490 -0.045) 0.732 3.058 ( 0.163 -0.151 0.343) 0.409 3.073 ( -1.018 -1.170 -0.841) 1.764 3.169 ( 1.409 1.731 0.037) 2.232 3.185 ( -0.182 1.085 -1.339) 1.733 3.310 ( 1.169 -2.766 -0.279) 3.016 3.327 ( -0.524 -2.170 -2.278) 3.189 3.539 ( 0.888 -2.152 5.455) 5.931 3.569 ( -2.313 -3.662 6.215) 7.576 3.644 ( 1.002 -2.061 -3.917) 4.538 3.677 ( -2.170 -3.266 -3.623) 5.339 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.000 9.877 0.547) 9.892 0.737 ( 0.000 6.762 -2.610) 7.248 0.847 ( 0.000 10.038 1.220) 10.112 0.882 ( 0.000 8.177 -1.859) 8.385 0.919 ( 0.000 2.751 0.540) 2.803 0.922 ( 0.000 3.691 0.029) 3.691 1.026 ( 0.000 -0.965 1.051) 1.427 1.082 ( 0.000 -0.829 -3.854) 3.943 1.117 ( 0.000 6.164 0.881) 6.226 1.134 ( 0.000 2.849 0.115) 2.851 1.198 ( 0.000 2.646 2.586) 3.700 1.240 ( 0.000 1.262 1.867) 2.254 1.249 ( 0.000 5.429 2.702) 6.065 1.250 ( 0.000 4.748 -0.263) 4.756 1.269 ( 0.000 -3.336 -0.434) 3.364 1.273 ( 0.000 2.101 0.883) 2.279 1.338 ( 0.000 3.096 -2.524) 3.995 1.343 ( 0.000 4.696 -1.758) 5.015 1.410 ( 0.000 -1.206 0.913) 1.512 1.418 ( 0.000 -0.094 0.195) 0.216 1.501 ( 0.000 1.280 2.117) 2.474 1.550 ( 0.000 5.552 0.517) 5.576 1.556 ( 0.000 3.846 -3.062) 4.916 1.577 ( 0.000 5.137 -1.905) 5.479 1.732 ( 0.000 -1.760 1.437) 2.272 1.780 ( 0.000 -0.141 -2.997) 3.000 1.811 ( 0.000 -1.573 3.341) 3.693 1.854 ( 0.000 -3.117 -0.986) 3.269 1.876 ( 0.000 -5.424 0.253) 5.430 1.880 ( 0.000 -3.924 0.250) 3.931 1.952 ( 0.000 3.020 0.054) 3.020 1.955 ( 0.000 2.959 -0.198) 2.966 2.030 ( 0.000 5.185 0.624) 5.222 2.044 ( 0.000 6.105 -0.661) 6.141 2.119 ( 0.000 2.251 1.283) 2.591 2.137 ( 0.000 1.783 -0.495) 1.851 2.268 ( 0.000 -0.006 0.963) 0.963 2.288 ( 0.000 -0.425 -1.050) 1.132 2.361 ( 0.000 0.242 0.183) 0.304 2.377 ( 0.000 0.013 -1.195) 1.195 2.416 ( 0.000 0.326 2.648) 2.668 2.476 ( 0.000 -0.085 -3.117) 3.118 2.494 ( 0.000 -2.003 2.241) 3.005 2.531 ( 0.000 -2.565 -1.084) 2.785 2.747 ( 0.000 -0.842 0.020) 0.843 2.753 ( 0.000 -0.676 -0.540) 0.865 2.785 ( 0.000 -1.683 0.479) 1.750 2.792 ( 0.000 -1.308 -0.148) 1.316 2.988 ( 0.000 -2.342 0.564) 2.409 3.000 ( 0.000 -3.188 -0.565) 3.238 3.022 ( 0.000 -5.775 0.367) 5.786 3.029 ( 0.000 -6.421 -0.338) 6.430 3.140 ( 0.000 2.648 0.558) 2.706 3.156 ( 0.000 2.627 -0.939) 2.790 3.303 ( 0.000 1.178 1.847) 2.191 3.358 ( 0.000 0.415 -3.694) 3.717 3.503 ( 0.000 -1.099 3.817) 3.972 3.579 ( 0.000 -2.482 -3.527) 4.313 3.614 ( 0.000 -2.936 3.006) 4.202 3.657 ( 0.000 -2.918 -1.068) 3.107 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.20 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.027 8.823 0.352) 8.830 0.736 ( -1.375 6.213 -1.398) 6.515 0.800 ( -2.897 8.598 0.416) 9.083 0.815 ( -3.425 5.443 -0.641) 6.463 0.880 ( -2.897 6.239 0.230) 6.883 0.901 ( -2.229 6.144 -1.486) 6.703 1.022 ( -2.385 2.901 2.458) 4.488 1.051 ( -3.910 2.602 1.363) 4.890 1.091 ( -2.114 4.040 -0.107) 4.561 1.141 ( 0.674 3.091 -3.006) 4.364 1.159 ( -1.120 1.688 0.628) 2.121 1.185 ( -3.262 -1.689 -1.591) 4.003 1.232 ( 0.370 3.180 1.525) 3.546 1.254 ( 0.926 3.822 0.976) 4.052 1.283 ( 1.298 3.157 0.873) 3.523 1.333 ( 1.306 2.400 -2.394) 3.633 1.359 ( 3.783 -0.686 2.701) 4.698 1.410 ( 3.254 -0.360 -1.067) 3.444 1.445 ( 2.604 0.048 0.585) 2.669 1.470 ( 2.900 2.197 -0.736) 3.712 1.542 ( 3.017 6.202 0.334) 6.905 1.548 ( 1.701 5.306 -0.418) 5.587 1.584 ( 2.776 -1.180 -0.472) 3.053 1.598 ( 2.293 5.093 -1.265) 5.727 1.747 ( 1.284 -1.544 1.113) 2.296 1.772 ( 0.045 -0.641 -0.760) 0.995 1.842 ( 1.617 -0.520 1.723) 2.420 1.867 ( 0.565 -1.173 -0.488) 1.390 1.873 ( -0.214 -5.619 0.229) 5.628 1.881 ( -0.074 -4.774 -0.140) 4.777 1.917 ( -1.967 2.342 0.596) 3.116 1.929 ( -2.406 3.323 -0.609) 4.147 2.049 ( 1.540 4.724 0.669) 5.013 2.063 ( 1.522 5.162 -0.652) 5.421 2.114 ( -0.381 2.957 1.092) 3.175 2.134 ( -0.387 2.661 -0.735) 2.787 2.265 ( 0.013 -0.900 0.509) 1.034 2.278 ( -0.628 -1.007 -0.745) 1.402 2.365 ( 0.124 -0.262 0.325) 0.435 2.376 ( -1.076 -0.905 -0.313) 1.440 2.400 ( -1.055 -1.153 2.213) 2.709 2.457 ( -1.718 -0.232 -2.319) 2.895 2.485 ( -0.523 -0.963 1.327) 1.721 2.524 ( -0.631 -0.761 -1.413) 1.725 2.746 ( -0.070 -0.358 0.191) 0.412 2.754 ( 0.097 -0.327 -0.553) 0.649 2.787 ( 0.182 -1.669 0.271) 1.700 2.792 ( 0.041 -1.454 -0.154) 1.463 2.970 ( -1.103 -4.339 0.673) 4.528 2.987 ( -0.871 -5.689 -0.891) 5.824 3.030 ( 0.337 -3.307 0.112) 3.326 3.032 ( 0.066 -3.395 -0.055) 3.396 3.164 ( 1.033 2.036 0.401) 2.318 3.172 ( 2.717 1.537 -0.368) 3.143 3.306 ( 0.065 1.081 0.962) 1.449 3.345 ( -1.512 0.208 -3.177) 3.524 3.506 ( 0.281 -0.888 3.483) 3.606 3.544 ( -2.169 -2.715 1.685) 3.862 3.618 ( -0.404 -1.664 -0.962) 1.964 3.645 ( -0.997 -3.065 -1.687) 3.638 ======================= Grid point 72 (30/36) ======================= q-point: ( 0.40 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -2.043 6.493 0.984) 6.878 0.678 ( -3.172 4.102 -0.033) 5.185 0.785 ( 1.509 8.192 1.997) 8.566 0.814 ( -0.984 8.351 1.305) 8.509 0.845 ( 0.472 6.939 -3.538) 7.803 0.861 ( -0.918 8.771 -2.779) 9.246 0.953 ( -2.201 5.307 0.798) 5.800 0.978 ( -3.646 4.276 -1.261) 5.759 1.061 ( -0.043 3.283 4.272) 5.388 1.091 ( -3.026 1.697 2.274) 4.148 1.172 ( 0.992 2.682 -2.222) 3.621 1.179 ( 0.336 1.530 -2.708) 3.129 1.255 ( 1.505 2.338 1.361) 3.096 1.274 ( 0.160 2.132 1.951) 2.894 1.300 ( 1.110 -0.060 -2.507) 2.742 1.330 ( -1.346 -0.037 -2.731) 3.045 1.417 ( 1.931 0.474 3.015) 3.611 1.437 ( -0.032 -0.221 2.121) 2.132 1.492 ( 1.827 0.946 -2.739) 3.426 1.506 ( 0.425 2.280 -2.864) 3.685 1.588 ( 2.731 6.629 1.432) 7.311 1.600 ( 1.793 4.276 0.303) 4.647 1.651 ( 2.717 3.285 -0.023) 4.264 1.659 ( 2.350 1.888 -0.526) 3.060 1.771 ( 0.986 -1.178 0.917) 1.789 1.780 ( 0.316 -1.129 0.143) 1.182 1.835 ( -1.106 -0.735 1.163) 1.765 1.853 ( -0.367 -1.373 0.254) 1.443 1.854 ( -2.415 0.992 -0.764) 2.720 1.867 ( -1.150 -4.796 -0.756) 4.989 1.913 ( 1.040 -1.180 1.013) 1.871 1.918 ( 0.570 -1.002 0.675) 1.336 2.079 ( 1.519 4.649 0.667) 4.936 2.093 ( 1.451 4.774 -0.645) 5.031 2.104 ( -0.855 4.182 0.693) 4.324 2.119 ( -1.160 4.309 -0.674) 4.513 2.278 ( 0.951 -2.799 -0.158) 2.960 2.279 ( 1.261 -3.157 -0.260) 3.410 2.331 ( -2.269 -2.642 0.436) 3.510 2.342 ( -2.533 -2.522 -0.650) 3.633 2.397 ( 0.760 -0.771 1.892) 2.180 2.422 ( -1.679 -0.542 0.496) 1.833 2.489 ( 0.855 1.367 -0.841) 1.819 2.509 ( -0.943 1.621 -1.767) 2.577 2.747 ( 0.236 0.296 0.245) 0.451 2.753 ( -0.236 0.266 -0.300) 0.465 2.790 ( 0.117 -1.599 -0.011) 1.603 2.792 ( -0.077 -1.616 -0.170) 1.626 2.961 ( 0.189 -6.233 0.323) 6.244 2.971 ( -0.727 -7.097 -0.687) 7.167 3.031 ( -0.125 -1.698 0.012) 1.702 3.031 ( -0.108 -1.688 0.006) 1.691 3.199 ( 2.382 1.291 0.601) 2.776 3.220 ( 1.333 1.546 -1.373) 2.460 3.298 ( -0.785 0.274 -0.022) 0.831 3.303 ( -2.030 -0.543 -0.565) 2.176 3.512 ( 0.300 -0.744 3.438) 3.530 3.520 ( -0.504 -1.275 3.762) 4.004 3.607 ( -0.082 -1.855 -2.397) 3.032 3.622 ( -1.276 -2.394 -2.762) 3.872 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 0.000 5.563 0.032) 5.563 0.879 ( 0.000 6.783 -1.054) 6.865 0.932 ( 0.000 -1.294 0.781) 1.511 0.951 ( 0.000 -0.196 -1.214) 1.230 0.988 ( 0.000 0.149 0.637) 0.655 0.997 ( 0.000 2.291 0.064) 2.292 1.016 ( 0.000 4.681 0.872) 4.762 1.051 ( 0.000 -0.615 -2.512) 2.586 1.160 ( 0.000 0.022 2.898) 2.898 1.188 ( 0.000 -1.441 0.563) 1.547 1.207 ( 0.000 -0.331 -0.143) 0.361 1.243 ( 0.000 3.836 -3.088) 4.924 1.277 ( 0.000 4.629 0.052) 4.630 1.282 ( 0.000 2.268 -1.151) 2.543 1.302 ( 0.000 0.027 0.967) 0.968 1.325 ( 0.000 0.279 -0.754) 0.804 1.399 ( 0.000 0.271 2.006) 2.024 1.415 ( 0.000 2.119 0.571) 2.195 1.440 ( 0.000 1.768 2.411) 2.989 1.465 ( 0.000 5.440 -0.114) 5.441 1.527 ( 0.000 -2.948 -1.448) 3.284 1.544 ( 0.000 3.683 -2.651) 4.538 1.686 ( 0.000 5.419 2.095) 5.809 1.709 ( 0.000 0.846 3.436) 3.538 1.730 ( 0.000 2.078 -1.796) 2.747 1.752 ( 0.000 -6.053 0.114) 6.054 1.755 ( 0.000 -3.599 -0.574) 3.645 1.781 ( 0.000 0.929 -3.130) 3.265 1.811 ( 0.000 1.295 2.222) 2.572 1.839 ( 0.000 0.125 -0.331) 0.354 2.012 ( 0.000 2.629 0.038) 2.629 2.017 ( 0.000 2.734 -0.450) 2.771 2.136 ( 0.000 4.445 1.348) 4.644 2.163 ( 0.000 5.088 -0.784) 5.148 2.173 ( 0.000 3.605 -0.005) 3.605 2.176 ( 0.000 2.407 -0.816) 2.541 2.270 ( 0.000 0.010 0.523) 0.524 2.277 ( 0.000 -0.863 -0.360) 0.935 2.355 ( 0.000 -2.184 -0.003) 2.184 2.358 ( 0.000 -1.005 -0.165) 1.019 2.403 ( 0.000 -1.419 2.808) 3.147 2.438 ( 0.000 -3.088 0.628) 3.151 2.440 ( 0.000 -3.663 -0.514) 3.698 2.470 ( 0.000 -2.757 -2.429) 3.675 2.741 ( 0.000 0.142 0.171) 0.222 2.746 ( 0.000 -0.080 -0.303) 0.313 2.759 ( 0.000 -0.236 0.788) 0.822 2.776 ( 0.000 0.091 -0.709) 0.715 2.929 ( 0.000 -3.076 -0.017) 3.076 2.930 ( 0.000 -3.122 -0.106) 3.124 2.958 ( 0.000 -1.195 0.181) 1.209 2.960 ( 0.000 -1.484 -0.052) 1.485 3.192 ( 0.000 2.748 0.423) 2.780 3.203 ( 0.000 2.292 -0.621) 2.375 3.311 ( 0.000 -0.212 1.529) 1.544 3.355 ( 0.000 -0.741 -2.743) 2.842 3.487 ( 0.000 -0.423 2.714) 2.746 3.536 ( 0.000 -1.776 -1.969) 2.651 3.558 ( 0.000 -2.688 2.242) 3.500 3.598 ( 0.000 -3.159 -1.554) 3.520 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.20 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -3.840 2.861 0.812) 4.857 0.844 ( -2.400 4.438 -0.686) 5.091 0.907 ( 0.485 6.009 0.257) 6.034 0.941 ( 0.535 3.889 -2.613) 4.716 1.010 ( -0.645 6.995 1.492) 7.181 1.029 ( 1.125 4.281 0.620) 4.469 1.045 ( 2.261 0.102 0.757) 2.387 1.087 ( 1.641 -1.255 -1.944) 2.837 1.120 ( -0.895 0.235 1.395) 1.674 1.156 ( -3.533 0.526 -1.383) 3.830 1.191 ( -2.643 3.000 1.073) 4.140 1.223 ( -1.686 2.105 -2.018) 3.369 1.264 ( 0.666 1.685 0.125) 1.816 1.277 ( 0.078 0.858 -1.114) 1.409 1.335 ( 2.649 -1.122 1.741) 3.363 1.350 ( 0.159 2.133 0.663) 2.239 1.384 ( -0.789 2.945 1.426) 3.366 1.408 ( 2.214 0.255 -1.167) 2.515 1.467 ( 0.393 3.004 1.649) 3.450 1.502 ( 2.972 -2.257 -0.394) 3.753 1.538 ( 1.472 -3.046 -0.609) 3.437 1.558 ( 0.725 1.919 -2.771) 3.448 1.678 ( -0.823 3.935 2.342) 4.652 1.712 ( -0.139 -2.027 1.062) 2.292 1.723 ( -1.418 -1.259 0.214) 1.909 1.744 ( 0.155 -2.057 -1.134) 2.354 1.758 ( 1.467 -3.073 1.038) 3.560 1.796 ( 1.312 1.268 -1.899) 2.633 1.844 ( 2.527 0.874 1.034) 2.866 1.862 ( 1.818 0.597 -0.201) 1.924 1.987 ( -2.277 3.220 0.448) 3.969 1.999 ( -1.866 3.018 -0.694) 3.615 2.146 ( 0.911 4.242 1.060) 4.467 2.166 ( 0.374 4.348 -0.616) 4.408 2.177 ( 0.425 3.596 0.235) 3.629 2.185 ( 0.775 2.577 -0.717) 2.785 2.251 ( -1.690 -0.761 0.334) 1.883 2.258 ( -1.626 -1.065 -0.178) 1.952 2.329 ( -2.900 -2.987 0.286) 4.173 2.334 ( -2.031 -2.899 -0.330) 3.555 2.388 ( -0.033 0.085 2.419) 2.420 2.442 ( -0.084 -1.019 -2.673) 2.862 2.460 ( 0.728 -1.762 1.137) 2.220 2.484 ( 1.607 -3.367 -0.914) 3.841 2.746 ( 0.560 0.221 0.138) 0.618 2.751 ( 0.459 0.033 -0.187) 0.496 2.763 ( 0.283 -0.267 0.546) 0.671 2.775 ( -0.076 0.001 -0.553) 0.558 2.902 ( -1.719 -2.098 0.064) 2.713 2.904 ( -1.611 -1.712 -0.115) 2.354 2.983 ( 1.415 -1.832 0.083) 2.317 2.984 ( 1.379 -1.817 -0.041) 2.281 3.200 ( 0.031 1.746 0.274) 1.768 3.205 ( 1.359 1.787 -0.236) 2.257 3.311 ( -0.315 -0.498 0.700) 0.915 3.337 ( -1.933 -1.029 -1.902) 2.901 3.494 ( 0.717 -0.313 2.147) 2.285 3.508 ( -1.199 -0.975 1.152) 1.927 3.577 ( 0.509 -2.405 -0.783) 2.580 3.587 ( -0.900 -2.862 -1.254) 3.251 ======================= Grid point 77 (33/36) ======================= q-point: ( 0.40 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -0.594 6.236 0.639) 6.297 0.799 ( -1.827 6.620 -0.933) 6.930 0.930 ( 1.707 5.909 0.647) 6.185 0.961 ( -0.032 4.559 -1.475) 4.792 0.991 ( -0.104 8.387 1.252) 8.481 1.026 ( -2.213 6.684 -1.283) 7.156 1.055 ( -0.171 5.192 0.601) 5.229 1.063 ( -0.392 4.019 0.217) 4.044 1.111 ( -0.432 1.861 1.725) 2.574 1.132 ( -2.452 2.565 2.623) 4.413 1.166 ( 2.169 -2.349 -2.814) 4.259 1.194 ( -1.133 -0.288 -2.810) 3.043 1.284 ( 0.830 -0.901 -0.604) 1.365 1.287 ( 0.526 -0.238 -0.913) 1.080 1.339 ( -0.293 3.565 0.200) 3.583 1.348 ( -0.907 2.797 -0.476) 2.979 1.416 ( 2.761 0.196 3.255) 4.273 1.447 ( -0.123 1.435 2.799) 3.147 1.487 ( 2.384 -1.373 -2.340) 3.612 1.523 ( -0.671 -1.567 -2.904) 3.368 1.575 ( 2.034 -2.690 0.725) 3.449 1.595 ( 3.296 -5.407 -0.677) 6.368 1.637 ( -2.889 -2.255 1.494) 3.957 1.668 ( -3.180 -4.091 -1.193) 5.317 1.738 ( 1.464 -2.317 1.897) 3.334 1.753 ( 0.125 -1.605 1.022) 1.907 1.797 ( 2.296 -0.844 0.074) 2.447 1.821 ( 0.537 -0.459 -1.772) 1.907 1.886 ( 1.544 2.152 0.716) 2.744 1.894 ( 1.145 3.300 -0.332) 3.509 1.942 ( -1.651 2.775 0.891) 3.350 1.953 ( -2.414 3.143 -0.272) 3.973 2.164 ( 0.790 2.963 0.636) 3.132 2.173 ( 0.015 2.537 0.162) 2.542 2.187 ( 0.600 3.842 0.085) 3.890 2.196 ( 0.014 3.129 -0.371) 3.151 2.221 ( -0.860 -1.658 -0.038) 1.868 2.226 ( -1.263 -1.608 -0.321) 2.070 2.286 ( -0.996 -1.787 0.170) 2.053 2.293 ( -1.563 -2.081 -0.537) 2.658 2.396 ( 0.816 0.478 1.565) 1.829 2.420 ( -1.546 0.326 -0.371) 1.623 2.488 ( 1.476 -1.695 -0.202) 2.257 2.503 ( 0.118 -2.417 -1.236) 2.717 2.759 ( 0.547 0.333 0.078) 0.645 2.761 ( 0.434 0.540 -0.037) 0.694 2.767 ( 0.112 -0.517 0.081) 0.535 2.772 ( -0.268 -0.211 -0.302) 0.455 2.877 ( -0.666 -1.233 0.117) 1.406 2.879 ( -0.816 -0.948 -0.068) 1.252 3.001 ( 0.407 -1.416 0.037) 1.474 3.001 ( 0.350 -1.411 -0.022) 1.454 3.217 ( 1.756 0.582 0.790) 2.011 3.237 ( 1.188 0.293 -1.142) 1.674 3.287 ( -2.088 -1.014 0.249) 2.335 3.294 ( -1.524 -0.915 -0.398) 1.821 3.503 ( 0.489 -0.130 1.965) 2.029 3.509 ( 0.345 -0.146 1.857) 1.894 3.568 ( -0.315 -2.047 -1.365) 2.480 3.576 ( -0.699 -2.226 -1.717) 2.897 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.000 -0.609 1.048) 1.212 0.910 ( 0.000 -1.268 0.148) 1.276 0.938 ( 0.000 1.040 0.651) 1.227 0.954 ( 0.000 -0.858 -0.820) 1.187 0.975 ( 0.000 -0.143 -0.434) 0.457 0.980 ( 0.000 -0.643 -1.006) 1.194 1.122 ( 0.000 5.036 0.284) 5.044 1.134 ( 0.000 6.389 -0.932) 6.457 1.152 ( 0.000 0.156 -0.390) 0.420 1.160 ( 0.000 -1.113 -1.020) 1.510 1.225 ( 0.000 -3.569 0.859) 3.671 1.239 ( 0.000 1.685 1.851) 2.503 1.271 ( 0.000 -3.221 -0.098) 3.223 1.324 ( 0.000 0.230 0.192) 0.299 1.333 ( 0.000 -0.321 -0.123) 0.343 1.383 ( 0.000 2.454 -1.315) 2.784 1.430 ( 0.000 5.929 0.166) 5.931 1.443 ( 0.000 -0.493 -1.261) 1.354 1.487 ( 0.000 2.338 1.518) 2.787 1.497 ( 0.000 3.613 0.580) 3.659 1.541 ( 0.000 -0.001 -0.170) 0.170 1.561 ( 0.000 -2.182 -1.930) 2.913 1.618 ( 0.000 -5.565 0.280) 5.572 1.620 ( 0.000 -5.207 0.134) 5.209 1.732 ( 0.000 1.947 0.971) 2.175 1.750 ( 0.000 -0.248 -0.697) 0.740 1.799 ( 0.000 3.191 1.542) 3.545 1.823 ( 0.000 0.664 -0.801) 1.041 1.855 ( 0.000 2.043 1.092) 2.316 1.865 ( 0.000 1.118 0.163) 1.130 2.047 ( 0.000 0.877 0.079) 0.881 2.051 ( 0.000 0.596 -0.277) 0.657 2.206 ( 0.000 2.412 0.436) 2.451 2.218 ( 0.000 0.818 -0.736) 1.100 2.228 ( 0.000 1.668 -0.124) 1.673 2.230 ( 0.000 1.023 -0.197) 1.042 2.275 ( 0.000 1.444 0.137) 1.450 2.279 ( 0.000 1.284 -0.207) 1.301 2.303 ( 0.000 -2.279 0.306) 2.300 2.311 ( 0.000 -2.608 -0.432) 2.644 2.369 ( 0.000 -1.856 1.234) 2.229 2.374 ( 0.000 -2.338 0.620) 2.419 2.405 ( 0.000 -0.114 -0.081) 0.140 2.421 ( 0.000 -1.861 -1.472) 2.373 2.744 ( 0.000 0.247 -0.056) 0.253 2.746 ( 0.000 0.043 -0.267) 0.270 2.781 ( 0.000 1.449 0.573) 1.558 2.789 ( 0.000 0.623 -0.222) 0.662 2.898 ( 0.000 -0.100 0.088) 0.133 2.902 ( 0.000 0.083 -0.335) 0.345 2.926 ( 0.000 -1.856 0.251) 1.873 2.929 ( 0.000 -1.621 -0.079) 1.623 3.250 ( 0.000 2.210 -0.016) 2.210 3.252 ( 0.000 2.908 -0.274) 2.920 3.299 ( 0.000 -0.818 1.269) 1.509 3.325 ( 0.000 -2.299 -1.245) 2.615 3.492 ( 0.000 1.035 1.051) 1.475 3.511 ( 0.000 -0.652 -0.747) 0.992 3.516 ( 0.000 -1.170 0.821) 1.429 3.534 ( 0.000 -2.921 -0.839) 3.039 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.20 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.470 3.568 1.186) 3.789 0.916 ( 0.041 3.170 -1.098) 3.355 0.967 ( 2.134 -1.506 0.047) 2.612 0.976 ( 1.128 -1.086 -0.915) 1.814 0.995 ( 2.720 -0.786 0.348) 2.852 1.016 ( 3.506 -3.140 -1.229) 4.865 1.131 ( -0.443 3.011 0.228) 3.052 1.136 ( 1.153 4.558 0.263) 4.709 1.155 ( 0.393 4.039 0.271) 4.067 1.162 ( -0.040 0.251 -1.194) 1.220 1.229 ( -0.519 -1.215 1.150) 1.752 1.236 ( -0.428 -0.114 0.354) 0.567 1.278 ( 0.297 -0.719 1.302) 1.517 1.322 ( -0.139 2.771 -2.251) 3.573 1.340 ( 1.259 -3.550 1.121) 3.930 1.364 ( -1.172 2.603 -0.459) 2.892 1.403 ( -2.071 3.858 0.814) 4.453 1.431 ( -0.874 -1.310 -1.743) 2.349 1.482 ( -0.385 0.850 1.505) 1.770 1.510 ( 0.240 1.864 -0.548) 1.958 1.527 ( -0.810 0.288 0.925) 1.263 1.559 ( -0.201 -1.433 -1.967) 2.442 1.609 ( -0.854 -4.872 0.326) 4.957 1.614 ( -0.491 -4.415 0.022) 4.442 1.721 ( -0.905 1.861 0.746) 2.200 1.739 ( -0.885 0.404 -0.780) 1.247 1.780 ( -1.528 0.986 1.855) 2.598 1.811 ( -1.271 -1.115 -1.187) 2.066 1.881 ( 2.327 2.026 1.045) 3.258 1.892 ( 2.402 1.130 0.018) 2.654 2.031 ( -1.599 1.175 0.220) 1.996 2.036 ( -1.521 0.681 -0.288) 1.691 2.203 ( -0.650 0.951 0.169) 1.164 2.211 ( -1.051 -0.049 -0.437) 1.140 2.219 ( -0.646 0.565 0.100) 0.864 2.221 ( -0.442 0.711 -0.195) 0.860 2.258 ( -1.151 1.728 0.308) 2.099 2.263 ( -1.318 1.247 -0.139) 1.820 2.281 ( -1.430 -1.215 -0.039) 1.877 2.284 ( -1.283 -1.422 -0.320) 1.942 2.387 ( 1.368 -0.104 1.589) 2.099 2.412 ( 2.212 -2.829 -0.157) 3.594 2.425 ( 1.579 -0.378 -0.391) 1.670 2.432 ( 0.691 -0.942 -0.893) 1.471 2.750 ( 0.570 0.294 -0.003) 0.641 2.753 ( 0.571 0.079 -0.243) 0.625 2.780 ( -0.140 1.001 0.324) 1.062 2.785 ( -0.348 0.450 -0.201) 0.603 2.897 ( 0.196 1.375 0.217) 1.406 2.902 ( 0.125 1.328 -0.263) 1.360 2.943 ( 1.337 -2.455 0.097) 2.797 2.944 ( 1.209 -2.219 -0.014) 2.526 3.240 ( -0.773 2.173 0.275) 2.323 3.247 ( -0.435 2.219 -0.432) 2.302 3.289 ( -0.967 -1.474 0.732) 1.909 3.304 ( -1.939 -2.169 -0.686) 2.989 3.498 ( 0.559 0.846 0.738) 1.254 3.505 ( 0.057 0.622 0.254) 0.674 3.530 ( 0.564 -2.095 -0.342) 2.197 3.534 ( -0.029 -2.254 -0.514) 2.312 ======================= Grid point 82 (36/36) ======================= q-point: ( 0.40 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 1.320 6.133 -0.292) 6.281 0.923 ( 0.285 5.561 -1.199) 5.696 0.993 ( 1.004 -0.287 -0.556) 1.183 0.999 ( 0.619 -1.478 -1.082) 1.934 1.066 ( 3.996 0.160 1.078) 4.142 1.093 ( 3.660 -1.888 -1.390) 4.347 1.126 ( -0.241 1.910 1.337) 2.344 1.151 ( -0.003 1.835 0.220) 1.848 1.153 ( -1.081 3.291 -0.188) 3.469 1.160 ( 0.296 3.984 0.376) 4.012 1.187 ( -2.861 1.325 0.598) 3.209 1.194 ( -2.953 0.943 -0.233) 3.109 1.292 ( 1.019 2.902 0.738) 3.163 1.311 ( -1.104 2.637 -0.964) 3.016 1.363 ( 1.126 -0.774 0.800) 1.584 1.370 ( 0.123 0.066 0.447) 0.469 1.402 ( 2.768 -4.249 0.684) 5.117 1.423 ( 0.694 -2.194 -1.096) 2.549 1.457 ( -2.229 -3.271 1.050) 4.095 1.478 ( -2.792 -2.322 -0.844) 3.729 1.538 ( 1.407 2.059 1.025) 2.696 1.565 ( 0.324 1.061 -1.460) 1.834 1.581 ( -1.175 -1.650 0.314) 2.049 1.600 ( -1.311 -1.826 -1.238) 2.566 1.712 ( 0.363 0.638 1.210) 1.415 1.727 ( -0.537 -0.301 0.415) 0.743 1.756 ( -0.286 -2.891 0.462) 2.941 1.778 ( -1.898 -3.408 -1.154) 4.068 1.933 ( 2.917 1.878 0.731) 3.546 1.944 ( 2.692 1.006 -0.251) 2.885 1.989 ( -2.598 1.469 0.334) 3.003 1.995 ( -2.510 0.857 -0.226) 2.662 2.183 ( -0.723 0.896 -0.018) 1.152 2.186 ( -0.974 0.685 -0.216) 1.210 2.215 ( 0.059 -1.193 0.218) 1.214 2.218 ( -0.122 -1.390 0.028) 1.396 2.245 ( -0.234 1.829 0.211) 1.856 2.246 ( -0.371 1.619 0.103) 1.664 2.263 ( -0.404 -0.279 0.004) 0.491 2.266 ( -0.628 -0.376 -0.260) 0.776 2.412 ( 1.192 1.143 0.923) 1.892 2.430 ( -0.457 0.546 -0.565) 0.909 2.446 ( 0.881 -2.293 -0.120) 2.459 2.449 ( 0.596 -1.498 -0.470) 1.679 2.763 ( 0.633 0.350 0.033) 0.724 2.765 ( 0.611 0.187 -0.199) 0.669 2.774 ( -0.390 0.397 0.112) 0.568 2.777 ( -0.463 0.179 -0.173) 0.525 2.905 ( 0.404 2.998 0.130) 3.028 2.907 ( 0.197 2.865 -0.050) 2.872 2.964 ( 0.678 -2.500 0.016) 2.590 2.964 ( 0.671 -2.436 0.022) 2.527 3.232 ( 0.292 1.188 0.430) 1.297 3.242 ( -0.041 0.484 -0.515) 0.708 3.263 ( -1.592 -1.226 0.178) 2.017 3.266 ( -1.280 -1.707 -0.068) 2.134 3.508 ( 0.481 0.730 0.593) 1.057 3.512 ( 0.305 0.542 0.538) 0.823 3.531 ( 0.050 -1.527 -0.462) 1.596 3.536 ( -0.166 -1.751 -0.653) 1.877 =================== 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 3/9900 10.0 20.963 47.029 18.911 0.000 0.000 0.000 3/9900 20.0 4.650 11.151 3.687 0.000 0.000 -0.000 3/9900 30.0 2.404 5.867 1.802 0.000 0.000 -0.000 3/9900 40.0 1.629 4.012 1.194 0.000 0.000 -0.000 3/9900 50.0 1.241 3.079 0.903 0.000 0.000 -0.000 3/9900 60.0 1.008 2.512 0.731 0.000 0.000 -0.000 3/9900 70.0 0.850 2.128 0.617 0.000 0.000 -0.000 3/9900 80.0 0.737 1.849 0.534 0.000 0.000 -0.000 3/9900 90.0 0.651 1.636 0.472 0.000 0.000 -0.000 3/9900 100.0 0.583 1.468 0.423 0.000 0.000 -0.000 3/9900 110.0 0.528 1.331 0.384 0.000 0.000 -0.000 3/9900 120.0 0.483 1.219 0.351 0.000 0.000 -0.000 3/9900 130.0 0.445 1.124 0.324 0.000 0.000 -0.000 3/9900 140.0 0.412 1.042 0.300 0.000 0.000 -0.000 3/9900 150.0 0.384 0.972 0.280 0.000 0.000 -0.000 3/9900 160.0 0.360 0.911 0.262 0.000 0.000 -0.000 3/9900 170.0 0.339 0.857 0.247 0.000 0.000 -0.000 3/9900 180.0 0.320 0.809 0.233 0.000 0.000 -0.000 3/9900 190.0 0.303 0.766 0.220 0.000 0.000 -0.000 3/9900 200.0 0.287 0.728 0.209 0.000 0.000 -0.000 3/9900 210.0 0.274 0.693 0.199 0.000 0.000 -0.000 3/9900 220.0 0.261 0.662 0.190 0.000 0.000 -0.000 3/9900 230.0 0.250 0.633 0.182 0.000 0.000 -0.000 3/9900 240.0 0.239 0.606 0.174 0.000 0.000 -0.000 3/9900 250.0 0.230 0.582 0.167 0.000 0.000 -0.000 3/9900 260.0 0.221 0.560 0.161 0.000 0.000 -0.000 3/9900 270.0 0.212 0.539 0.155 0.000 0.000 -0.000 3/9900 280.0 0.205 0.520 0.149 0.000 0.000 -0.000 3/9900 290.0 0.198 0.502 0.144 0.000 0.000 -0.000 3/9900 300.0 0.191 0.485 0.139 0.000 0.000 -0.000 3/9900 310.0 0.185 0.469 0.135 0.000 0.000 -0.000 3/9900 320.0 0.179 0.455 0.131 0.000 0.000 -0.000 3/9900 330.0 0.174 0.441 0.127 0.000 0.000 -0.000 3/9900 340.0 0.169 0.428 0.123 0.000 0.000 -0.000 3/9900 350.0 0.164 0.416 0.119 0.000 0.000 -0.000 3/9900 360.0 0.159 0.404 0.116 0.000 0.000 -0.000 3/9900 370.0 0.155 0.393 0.113 0.000 0.000 -0.000 3/9900 380.0 0.151 0.383 0.110 0.000 0.000 -0.000 3/9900 390.0 0.147 0.373 0.107 0.000 0.000 -0.000 3/9900 400.0 0.143 0.364 0.105 0.000 0.000 -0.000 3/9900 410.0 0.140 0.355 0.102 0.000 0.000 -0.000 3/9900 420.0 0.136 0.346 0.100 0.000 0.000 -0.000 3/9900 430.0 0.133 0.338 0.097 0.000 0.000 -0.000 3/9900 440.0 0.130 0.331 0.095 0.000 0.000 -0.000 3/9900 450.0 0.127 0.323 0.093 0.000 0.000 -0.000 3/9900 460.0 0.125 0.316 0.091 0.000 0.000 -0.000 3/9900 470.0 0.122 0.309 0.089 0.000 0.000 -0.000 3/9900 480.0 0.119 0.303 0.087 0.000 0.000 -0.000 3/9900 490.0 0.117 0.297 0.085 0.000 0.000 -0.000 3/9900 500.0 0.115 0.291 0.084 0.000 0.000 -0.000 3/9900 510.0 0.112 0.285 0.082 0.000 0.000 -0.000 3/9900 520.0 0.110 0.280 0.080 0.000 0.000 -0.000 3/9900 530.0 0.108 0.274 0.079 0.000 0.000 -0.000 3/9900 540.0 0.106 0.269 0.077 0.000 0.000 -0.000 3/9900 550.0 0.104 0.264 0.076 0.000 0.000 -0.000 3/9900 560.0 0.102 0.260 0.075 0.000 0.000 -0.000 3/9900 570.0 0.100 0.255 0.073 0.000 0.000 -0.000 3/9900 580.0 0.099 0.251 0.072 0.000 0.000 -0.000 3/9900 590.0 0.097 0.247 0.071 0.000 0.000 -0.000 3/9900 600.0 0.095 0.242 0.070 0.000 0.000 -0.000 3/9900 610.0 0.094 0.238 0.069 0.000 0.000 -0.000 3/9900 620.0 0.092 0.235 0.067 0.000 0.000 -0.000 3/9900 630.0 0.091 0.231 0.066 0.000 0.000 -0.000 3/9900 640.0 0.089 0.227 0.065 0.000 0.000 -0.000 3/9900 650.0 0.088 0.224 0.064 0.000 0.000 -0.000 3/9900 660.0 0.087 0.220 0.063 0.000 0.000 -0.000 3/9900 670.0 0.085 0.217 0.062 0.000 0.000 -0.000 3/9900 680.0 0.084 0.214 0.061 0.000 0.000 -0.000 3/9900 690.0 0.083 0.211 0.061 0.000 0.000 -0.000 3/9900 700.0 0.082 0.208 0.060 0.000 0.000 -0.000 3/9900 710.0 0.081 0.205 0.059 0.000 0.000 -0.000 3/9900 720.0 0.080 0.202 0.058 0.000 0.000 -0.000 3/9900 730.0 0.078 0.199 0.057 0.000 0.000 -0.000 3/9900 740.0 0.077 0.197 0.056 0.000 0.000 -0.000 3/9900 750.0 0.076 0.194 0.056 0.000 0.000 -0.000 3/9900 760.0 0.075 0.191 0.055 0.000 0.000 -0.000 3/9900 770.0 0.074 0.189 0.054 0.000 0.000 -0.000 3/9900 780.0 0.073 0.186 0.054 0.000 0.000 -0.000 3/9900 790.0 0.072 0.184 0.053 0.000 0.000 -0.000 3/9900 800.0 0.072 0.182 0.052 0.000 0.000 -0.000 3/9900 810.0 0.071 0.180 0.052 0.000 0.000 -0.000 3/9900 820.0 0.070 0.177 0.051 0.000 0.000 -0.000 3/9900 830.0 0.069 0.175 0.050 0.000 0.000 -0.000 3/9900 840.0 0.068 0.173 0.050 0.000 0.000 -0.000 3/9900 850.0 0.067 0.171 0.049 0.000 0.000 -0.000 3/9900 860.0 0.067 0.169 0.049 0.000 0.000 -0.000 3/9900 870.0 0.066 0.167 0.048 0.000 0.000 -0.000 3/9900 880.0 0.065 0.165 0.047 0.000 0.000 -0.000 3/9900 890.0 0.064 0.163 0.047 0.000 0.000 -0.000 3/9900 900.0 0.064 0.162 0.046 0.000 0.000 -0.000 3/9900 910.0 0.063 0.160 0.046 0.000 0.000 -0.000 3/9900 920.0 0.062 0.158 0.045 0.000 0.000 -0.000 3/9900 930.0 0.062 0.156 0.045 0.000 0.000 -0.000 3/9900 940.0 0.061 0.155 0.044 0.000 0.000 -0.000 3/9900 950.0 0.060 0.153 0.044 0.000 0.000 -0.000 3/9900 960.0 0.060 0.152 0.044 0.000 0.000 -0.000 3/9900 970.0 0.059 0.150 0.043 0.000 0.000 -0.000 3/9900 980.0 0.058 0.148 0.043 0.000 0.000 -0.000 3/9900 990.0 0.058 0.147 0.042 0.000 0.000 -0.000 3/9900 1000.0 0.057 0.145 0.042 0.000 0.000 -0.000 3/9900 Thermal conductivity related properties were written into "kappa-m5113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:15:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|