----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:14:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.979051669824002 1.719956283502688 2.731035063333331 b -2.979051669823996 1.719956283502688 2.731035063333331 c 0.000000000000003 -3.439912567005381 2.731035063333331 Atomic positions (fractional): *1 O 0.56916463572555 0.56916463572555 0.12413587794919 15.999 2 O 0.56916463572555 0.12413587794920 0.56916463572555 15.999 3 O 0.12413587794919 0.56916463572555 0.56916463572555 15.999 *4 K 0.01646025074904 0.01646025074905 0.01646025074904 39.098 *5 Br 0.50607458985066 0.50607458985066 0.50607458985066 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.958103339647998 0.000000000000000 0.000000000000000 b -2.979051669823999 5.159868850508070 0.000000000000000 c 0.000000000000000 0.000000000000000 8.193105190000001 Atomic positions (fractional): *1 O 0.48167625259212 0.96335250518424 0.08748838313343 15.999 > 1 2 O 0.48167625259212 0.51832374740788 0.08748838313343 15.999 > 2 3 O 0.03664749481576 0.51832374740788 0.08748838313343 15.999 > 3 4 O 0.14834291925879 0.29668583851757 0.42082171646676 15.999 > 1 5 O 0.14834291925879 0.85165708074122 0.42082171646676 15.999 > 2 6 O 0.70331416148243 0.85165708074122 0.42082171646676 15.999 > 3 7 O 0.81500958592545 0.63001917185090 0.75415504980010 15.999 > 1 8 O 0.81500958592545 0.18499041407455 0.75415504980010 15.999 > 2 9 O 0.36998082814910 0.18499041407455 0.75415504980010 15.999 > 3 *10 K 0.33333333333333 0.66666666666667 0.68312691741571 39.098 > 4 11 K 0.00000000000000 0.00000000000000 0.01646025074904 39.098 > 4 12 K 0.66666666666667 0.33333333333333 0.34979358408238 39.098 > 4 *13 Br 0.33333333333333 0.66666666666667 0.17274125651733 79.904 > 5 14 Br 0.00000000000000 0.00000000000000 0.50607458985066 79.904 > 5 15 Br 0.66666666666667 0.33333333333333 0.83940792318399 79.904 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.916206679295996 0.000000000000000 0.000000000000000 b -5.958103339647998 10.319737701016139 0.000000000000000 c 0.000000000000000 0.000000000000000 16.386210380000001 Atomic positions (fractional): *1 O 0.24083812629606 0.48167625259212 0.04374419156672 15.999 > 1 2 O 0.74083812629606 0.48167625259212 0.04374419156672 15.999 > 1 3 O 0.24083812629606 0.98167625259212 0.04374419156672 15.999 > 1 4 O 0.74083812629606 0.98167625259212 0.04374419156672 15.999 > 1 5 O 0.24083812629606 0.48167625259212 0.54374419156672 15.999 > 1 6 O 0.74083812629606 0.48167625259212 0.54374419156672 15.999 > 1 7 O 0.24083812629606 0.98167625259212 0.54374419156672 15.999 > 1 8 O 0.74083812629606 0.98167625259212 0.54374419156672 15.999 > 1 9 O 0.24083812629606 0.25916187370394 0.04374419156672 15.999 > 2 10 O 0.74083812629606 0.25916187370394 0.04374419156672 15.999 > 2 11 O 0.24083812629606 0.75916187370394 0.04374419156672 15.999 > 2 12 O 0.74083812629606 0.75916187370394 0.04374419156672 15.999 > 2 13 O 0.24083812629606 0.25916187370394 0.54374419156672 15.999 > 2 14 O 0.74083812629606 0.25916187370394 0.54374419156672 15.999 > 2 15 O 0.24083812629606 0.75916187370394 0.54374419156672 15.999 > 2 16 O 0.74083812629606 0.75916187370394 0.54374419156672 15.999 > 2 17 O 0.01832374740788 0.25916187370394 0.04374419156672 15.999 > 3 18 O 0.51832374740788 0.25916187370394 0.04374419156672 15.999 > 3 19 O 0.01832374740788 0.75916187370394 0.04374419156672 15.999 > 3 20 O 0.51832374740788 0.75916187370394 0.04374419156672 15.999 > 3 21 O 0.01832374740788 0.25916187370394 0.54374419156672 15.999 > 3 22 O 0.51832374740788 0.25916187370394 0.54374419156672 15.999 > 3 23 O 0.01832374740788 0.75916187370394 0.54374419156672 15.999 > 3 24 O 0.51832374740788 0.75916187370394 0.54374419156672 15.999 > 3 25 O 0.07417145962939 0.14834291925879 0.21041085823338 15.999 > 1 26 O 0.57417145962939 0.14834291925879 0.21041085823338 15.999 > 1 27 O 0.07417145962939 0.64834291925879 0.21041085823338 15.999 > 1 28 O 0.57417145962939 0.64834291925879 0.21041085823338 15.999 > 1 29 O 0.07417145962939 0.14834291925879 0.71041085823338 15.999 > 1 30 O 0.57417145962939 0.14834291925879 0.71041085823338 15.999 > 1 31 O 0.07417145962939 0.64834291925879 0.71041085823338 15.999 > 1 32 O 0.57417145962939 0.64834291925879 0.71041085823338 15.999 > 1 33 O 0.07417145962939 0.42582854037061 0.21041085823338 15.999 > 2 34 O 0.57417145962939 0.42582854037061 0.21041085823338 15.999 > 2 35 O 0.07417145962939 0.92582854037061 0.21041085823338 15.999 > 2 36 O 0.57417145962939 0.92582854037061 0.21041085823338 15.999 > 2 37 O 0.07417145962939 0.42582854037061 0.71041085823338 15.999 > 2 38 O 0.57417145962939 0.42582854037061 0.71041085823338 15.999 > 2 39 O 0.07417145962939 0.92582854037061 0.71041085823338 15.999 > 2 40 O 0.57417145962939 0.92582854037061 0.71041085823338 15.999 > 2 41 O 0.35165708074121 0.42582854037061 0.21041085823338 15.999 > 3 42 O 0.85165708074121 0.42582854037061 0.21041085823338 15.999 > 3 43 O 0.35165708074121 0.92582854037061 0.21041085823338 15.999 > 3 44 O 0.85165708074121 0.92582854037061 0.21041085823338 15.999 > 3 45 O 0.35165708074121 0.42582854037061 0.71041085823338 15.999 > 3 46 O 0.85165708074121 0.42582854037061 0.71041085823338 15.999 > 3 47 O 0.35165708074121 0.92582854037061 0.71041085823338 15.999 > 3 48 O 0.85165708074121 0.92582854037061 0.71041085823338 15.999 > 3 49 O 0.40750479296273 0.31500958592545 0.37707752490005 15.999 > 1 50 O 0.90750479296273 0.31500958592545 0.37707752490005 15.999 > 1 51 O 0.40750479296273 0.81500958592545 0.37707752490005 15.999 > 1 52 O 0.90750479296273 0.81500958592545 0.37707752490005 15.999 > 1 53 O 0.40750479296273 0.31500958592545 0.87707752490005 15.999 > 1 54 O 0.90750479296273 0.31500958592545 0.87707752490005 15.999 > 1 55 O 0.40750479296273 0.81500958592545 0.87707752490005 15.999 > 1 56 O 0.90750479296273 0.81500958592545 0.87707752490005 15.999 > 1 57 O 0.40750479296273 0.09249520703727 0.37707752490005 15.999 > 2 58 O 0.90750479296273 0.09249520703727 0.37707752490005 15.999 > 2 59 O 0.40750479296273 0.59249520703727 0.37707752490005 15.999 > 2 60 O 0.90750479296273 0.59249520703727 0.37707752490005 15.999 > 2 61 O 0.40750479296273 0.09249520703727 0.87707752490005 15.999 > 2 62 O 0.90750479296273 0.09249520703727 0.87707752490005 15.999 > 2 63 O 0.40750479296273 0.59249520703727 0.87707752490005 15.999 > 2 64 O 0.90750479296273 0.59249520703727 0.87707752490005 15.999 > 2 65 O 0.18499041407455 0.09249520703727 0.37707752490005 15.999 > 3 66 O 0.68499041407455 0.09249520703727 0.37707752490005 15.999 > 3 67 O 0.18499041407455 0.59249520703727 0.37707752490005 15.999 > 3 68 O 0.68499041407455 0.59249520703727 0.37707752490005 15.999 > 3 69 O 0.18499041407455 0.09249520703727 0.87707752490005 15.999 > 3 70 O 0.68499041407455 0.09249520703727 0.87707752490005 15.999 > 3 71 O 0.18499041407455 0.59249520703727 0.87707752490005 15.999 > 3 72 O 0.68499041407455 0.59249520703727 0.87707752490005 15.999 > 3 *73 K 0.16666666666667 0.33333333333333 0.34156345870786 39.098 > 4 74 K 0.66666666666667 0.33333333333333 0.34156345870786 39.098 > 4 75 K 0.16666666666667 0.83333333333333 0.34156345870786 39.098 > 4 76 K 0.66666666666667 0.83333333333333 0.34156345870786 39.098 > 4 77 K 0.16666666666667 0.33333333333333 0.84156345870786 39.098 > 4 78 K 0.66666666666667 0.33333333333333 0.84156345870786 39.098 > 4 79 K 0.16666666666667 0.83333333333333 0.84156345870786 39.098 > 4 80 K 0.66666666666667 0.83333333333333 0.84156345870786 39.098 > 4 81 K 0.00000000000000 0.00000000000000 0.00823012537452 39.098 > 4 82 K 0.50000000000000 0.00000000000000 0.00823012537452 39.098 > 4 83 K 0.00000000000000 0.50000000000000 0.00823012537452 39.098 > 4 84 K 0.50000000000000 0.50000000000000 0.00823012537452 39.098 > 4 85 K 0.00000000000000 0.00000000000000 0.50823012537452 39.098 > 4 86 K 0.50000000000000 0.00000000000000 0.50823012537452 39.098 > 4 87 K 0.00000000000000 0.50000000000000 0.50823012537452 39.098 > 4 88 K 0.50000000000000 0.50000000000000 0.50823012537452 39.098 > 4 89 K 0.33333333333333 0.16666666666667 0.17489679204119 39.098 > 4 90 K 0.83333333333333 0.16666666666667 0.17489679204119 39.098 > 4 91 K 0.33333333333333 0.66666666666667 0.17489679204119 39.098 > 4 92 K 0.83333333333333 0.66666666666667 0.17489679204119 39.098 > 4 93 K 0.33333333333333 0.16666666666667 0.67489679204119 39.098 > 4 94 K 0.83333333333333 0.16666666666667 0.67489679204119 39.098 > 4 95 K 0.33333333333333 0.66666666666667 0.67489679204119 39.098 > 4 96 K 0.83333333333333 0.66666666666667 0.67489679204119 39.098 > 4 *97 Br 0.16666666666667 0.33333333333333 0.08637062825866 79.904 > 5 98 Br 0.66666666666667 0.33333333333333 0.08637062825866 79.904 > 5 99 Br 0.16666666666667 0.83333333333333 0.08637062825866 79.904 > 5 100 Br 0.66666666666667 0.83333333333333 0.08637062825866 79.904 > 5 101 Br 0.16666666666667 0.33333333333333 0.58637062825866 79.904 > 5 102 Br 0.66666666666667 0.33333333333333 0.58637062825866 79.904 > 5 103 Br 0.16666666666667 0.83333333333333 0.58637062825866 79.904 > 5 104 Br 0.66666666666667 0.83333333333333 0.58637062825866 79.904 > 5 105 Br 0.00000000000000 0.00000000000000 0.25303729492533 79.904 > 5 106 Br 0.50000000000000 0.00000000000000 0.25303729492533 79.904 > 5 107 Br 0.00000000000000 0.50000000000000 0.25303729492533 79.904 > 5 108 Br 0.50000000000000 0.50000000000000 0.25303729492533 79.904 > 5 109 Br 0.00000000000000 0.00000000000000 0.75303729492533 79.904 > 5 110 Br 0.50000000000000 0.00000000000000 0.75303729492533 79.904 > 5 111 Br 0.00000000000000 0.50000000000000 0.75303729492533 79.904 > 5 112 Br 0.50000000000000 0.50000000000000 0.75303729492533 79.904 > 5 113 Br 0.33333333333333 0.16666666666667 0.41970396159200 79.904 > 5 114 Br 0.83333333333333 0.16666666666667 0.41970396159200 79.904 > 5 115 Br 0.33333333333333 0.66666666666667 0.41970396159200 79.904 > 5 116 Br 0.83333333333333 0.66666666666667 0.41970396159200 79.904 > 5 117 Br 0.33333333333333 0.16666666666667 0.91970396159200 79.904 > 5 118 Br 0.83333333333333 0.16666666666667 0.91970396159200 79.904 > 5 119 Br 0.33333333333333 0.66666666666667 0.91970396159200 79.904 > 5 120 Br 0.83333333333333 0.66666666666667 0.91970396159200 79.904 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1978156 0.0000000 0.0000000 0.0000000 3.1978156 0.0000000 0.0000000 0.0000000 2.6992947 -------------------------- Born effective charges -------------------------- 1 O -0.8428034 0.0000000 0.0000000 0.0000000 -2.1719903 0.7810428 0.0000000 0.1956128 -0.9412918 2 O -1.8396936 0.5755548 0.6764029 0.5755548 -1.1751001 -0.3905214 0.1694057 -0.0978064 -0.9412918 3 O -1.8396936 -0.5755548 -0.6764029 -0.5755548 -1.1751001 -0.3905214 -0.1694057 -0.0978064 -0.9412918 4 K 1.2763411 0.0000000 0.0000000 0.0000000 1.2763411 -0.0000000 0.0000000 -0.0000000 1.1532207 5 Br 3.2458495 0.0000000 0.0000000 0.0000000 3.2458495 -0.0000000 0.0000000 -0.0000000 1.6706546 ---------------------------------------------------------------------------- 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: 3642/3642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 502 Number of blocks in projector: 318 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (502, 493), data: False |-- (90, 87), data: True |-- (192, 190), data: True |-- (220, 216), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 0.410 Solver_block: 160 / 160 - Time: 0.295 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.716 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 3642/3642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 502 Number of blocks in projector: 318 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (502, 493), data: False |-- (90, 87), data: True |-- (192, 190), data: True |-- (220, 216), 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 05:14:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:14:43]------------------------- 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 2 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.979051669824002 1.719956283502688 2.731035063333331 b -2.979051669823996 1.719956283502688 2.731035063333331 c 0.000000000000003 -3.439912567005381 2.731035063333331 Atomic positions (fractional): 1 O 0.56916463572555 0.56916463572555 0.12413587794919 15.999 2 O 0.56916463572555 0.12413587794920 0.56916463572555 15.999 3 O 0.12413587794919 0.56916463572555 0.56916463572555 15.999 4 K 0.01646025074904 0.01646025074905 0.01646025074904 39.098 5 Br 0.50607458985066 0.50607458985066 0.50607458985066 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.916206679295996 0.000000000000000 0.000000000000000 b -5.958103339647998 10.319737701016139 0.000000000000000 c 0.000000000000000 0.000000000000000 16.386210380000001 Atomic positions (fractional): 1 O 0.24083812629606 0.48167625259212 0.04374419156672 15.999 > 1 2 O 0.74083812629606 0.48167625259212 0.04374419156672 15.999 > 1 3 O 0.24083812629606 0.98167625259212 0.04374419156672 15.999 > 1 4 O 0.74083812629606 0.98167625259212 0.04374419156672 15.999 > 1 5 O 0.24083812629606 0.48167625259212 0.54374419156672 15.999 > 1 6 O 0.74083812629606 0.48167625259212 0.54374419156672 15.999 > 1 7 O 0.24083812629606 0.98167625259212 0.54374419156672 15.999 > 1 8 O 0.74083812629606 0.98167625259212 0.54374419156672 15.999 > 1 9 O 0.24083812629606 0.25916187370394 0.04374419156672 15.999 > 9 10 O 0.74083812629606 0.25916187370394 0.04374419156672 15.999 > 9 11 O 0.24083812629606 0.75916187370394 0.04374419156672 15.999 > 9 12 O 0.74083812629606 0.75916187370394 0.04374419156672 15.999 > 9 13 O 0.24083812629606 0.25916187370394 0.54374419156672 15.999 > 9 14 O 0.74083812629606 0.25916187370394 0.54374419156672 15.999 > 9 15 O 0.24083812629606 0.75916187370394 0.54374419156672 15.999 > 9 16 O 0.74083812629606 0.75916187370394 0.54374419156672 15.999 > 9 17 O 0.01832374740788 0.25916187370394 0.04374419156672 15.999 > 17 18 O 0.51832374740788 0.25916187370394 0.04374419156672 15.999 > 17 19 O 0.01832374740788 0.75916187370394 0.04374419156672 15.999 > 17 20 O 0.51832374740788 0.75916187370394 0.04374419156672 15.999 > 17 21 O 0.01832374740788 0.25916187370394 0.54374419156672 15.999 > 17 22 O 0.51832374740788 0.25916187370394 0.54374419156672 15.999 > 17 23 O 0.01832374740788 0.75916187370394 0.54374419156672 15.999 > 17 24 O 0.51832374740788 0.75916187370394 0.54374419156672 15.999 > 17 25 O 0.07417145962939 0.14834291925879 0.21041085823338 15.999 > 1 26 O 0.57417145962939 0.14834291925879 0.21041085823338 15.999 > 1 27 O 0.07417145962939 0.64834291925879 0.21041085823338 15.999 > 1 28 O 0.57417145962939 0.64834291925879 0.21041085823338 15.999 > 1 29 O 0.07417145962939 0.14834291925879 0.71041085823338 15.999 > 1 30 O 0.57417145962939 0.14834291925879 0.71041085823338 15.999 > 1 31 O 0.07417145962939 0.64834291925879 0.71041085823338 15.999 > 1 32 O 0.57417145962939 0.64834291925879 0.71041085823338 15.999 > 1 33 O 0.07417145962939 0.42582854037061 0.21041085823338 15.999 > 9 34 O 0.57417145962939 0.42582854037061 0.21041085823338 15.999 > 9 35 O 0.07417145962939 0.92582854037061 0.21041085823338 15.999 > 9 36 O 0.57417145962939 0.92582854037061 0.21041085823338 15.999 > 9 37 O 0.07417145962939 0.42582854037061 0.71041085823338 15.999 > 9 38 O 0.57417145962939 0.42582854037061 0.71041085823338 15.999 > 9 39 O 0.07417145962939 0.92582854037061 0.71041085823338 15.999 > 9 40 O 0.57417145962939 0.92582854037061 0.71041085823338 15.999 > 9 41 O 0.35165708074121 0.42582854037061 0.21041085823338 15.999 > 17 42 O 0.85165708074121 0.42582854037061 0.21041085823338 15.999 > 17 43 O 0.35165708074121 0.92582854037061 0.21041085823338 15.999 > 17 44 O 0.85165708074121 0.92582854037061 0.21041085823338 15.999 > 17 45 O 0.35165708074121 0.42582854037061 0.71041085823338 15.999 > 17 46 O 0.85165708074121 0.42582854037061 0.71041085823338 15.999 > 17 47 O 0.35165708074121 0.92582854037061 0.71041085823338 15.999 > 17 48 O 0.85165708074121 0.92582854037061 0.71041085823338 15.999 > 17 49 O 0.40750479296273 0.31500958592545 0.37707752490005 15.999 > 1 50 O 0.90750479296273 0.31500958592545 0.37707752490005 15.999 > 1 51 O 0.40750479296273 0.81500958592545 0.37707752490005 15.999 > 1 52 O 0.90750479296273 0.81500958592545 0.37707752490005 15.999 > 1 53 O 0.40750479296273 0.31500958592545 0.87707752490005 15.999 > 1 54 O 0.90750479296273 0.31500958592545 0.87707752490005 15.999 > 1 55 O 0.40750479296273 0.81500958592545 0.87707752490005 15.999 > 1 56 O 0.90750479296273 0.81500958592545 0.87707752490005 15.999 > 1 57 O 0.40750479296273 0.09249520703727 0.37707752490005 15.999 > 9 58 O 0.90750479296273 0.09249520703727 0.37707752490005 15.999 > 9 59 O 0.40750479296273 0.59249520703727 0.37707752490005 15.999 > 9 60 O 0.90750479296273 0.59249520703727 0.37707752490005 15.999 > 9 61 O 0.40750479296273 0.09249520703727 0.87707752490005 15.999 > 9 62 O 0.90750479296273 0.09249520703727 0.87707752490005 15.999 > 9 63 O 0.40750479296273 0.59249520703727 0.87707752490005 15.999 > 9 64 O 0.90750479296273 0.59249520703727 0.87707752490005 15.999 > 9 65 O 0.18499041407455 0.09249520703727 0.37707752490005 15.999 > 17 66 O 0.68499041407455 0.09249520703727 0.37707752490005 15.999 > 17 67 O 0.18499041407455 0.59249520703727 0.37707752490005 15.999 > 17 68 O 0.68499041407455 0.59249520703727 0.37707752490005 15.999 > 17 69 O 0.18499041407455 0.09249520703727 0.87707752490005 15.999 > 17 70 O 0.68499041407455 0.09249520703727 0.87707752490005 15.999 > 17 71 O 0.18499041407455 0.59249520703727 0.87707752490005 15.999 > 17 72 O 0.68499041407455 0.59249520703727 0.87707752490005 15.999 > 17 73 K 0.16666666666667 0.33333333333333 0.34156345870786 39.098 > 73 74 K 0.66666666666667 0.33333333333333 0.34156345870786 39.098 > 73 75 K 0.16666666666667 0.83333333333333 0.34156345870786 39.098 > 73 76 K 0.66666666666667 0.83333333333333 0.34156345870786 39.098 > 73 77 K 0.16666666666667 0.33333333333333 0.84156345870786 39.098 > 73 78 K 0.66666666666667 0.33333333333333 0.84156345870786 39.098 > 73 79 K 0.16666666666667 0.83333333333333 0.84156345870786 39.098 > 73 80 K 0.66666666666667 0.83333333333333 0.84156345870786 39.098 > 73 81 K 0.00000000000000 0.00000000000000 0.00823012537452 39.098 > 73 82 K 0.50000000000000 0.00000000000000 0.00823012537452 39.098 > 73 83 K 0.00000000000000 0.50000000000000 0.00823012537452 39.098 > 73 84 K 0.50000000000000 0.50000000000000 0.00823012537452 39.098 > 73 85 K 0.00000000000000 0.00000000000000 0.50823012537452 39.098 > 73 86 K 0.50000000000000 0.00000000000000 0.50823012537452 39.098 > 73 87 K 0.00000000000000 0.50000000000000 0.50823012537452 39.098 > 73 88 K 0.50000000000000 0.50000000000000 0.50823012537452 39.098 > 73 89 K 0.33333333333333 0.16666666666667 0.17489679204119 39.098 > 73 90 K 0.83333333333333 0.16666666666667 0.17489679204119 39.098 > 73 91 K 0.33333333333333 0.66666666666667 0.17489679204119 39.098 > 73 92 K 0.83333333333333 0.66666666666667 0.17489679204119 39.098 > 73 93 K 0.33333333333333 0.16666666666667 0.67489679204119 39.098 > 73 94 K 0.83333333333333 0.16666666666667 0.67489679204119 39.098 > 73 95 K 0.33333333333333 0.66666666666667 0.67489679204119 39.098 > 73 96 K 0.83333333333333 0.66666666666667 0.67489679204119 39.098 > 73 97 Br 0.16666666666667 0.33333333333333 0.08637062825866 79.904 > 97 98 Br 0.66666666666667 0.33333333333333 0.08637062825866 79.904 > 97 99 Br 0.16666666666667 0.83333333333333 0.08637062825866 79.904 > 97 100 Br 0.66666666666667 0.83333333333333 0.08637062825866 79.904 > 97 101 Br 0.16666666666667 0.33333333333333 0.58637062825866 79.904 > 97 102 Br 0.66666666666667 0.33333333333333 0.58637062825866 79.904 > 97 103 Br 0.16666666666667 0.83333333333333 0.58637062825866 79.904 > 97 104 Br 0.66666666666667 0.83333333333333 0.58637062825866 79.904 > 97 105 Br 0.00000000000000 0.00000000000000 0.25303729492533 79.904 > 97 106 Br 0.50000000000000 0.00000000000000 0.25303729492533 79.904 > 97 107 Br 0.00000000000000 0.50000000000000 0.25303729492533 79.904 > 97 108 Br 0.50000000000000 0.50000000000000 0.25303729492533 79.904 > 97 109 Br 0.00000000000000 0.00000000000000 0.75303729492533 79.904 > 97 110 Br 0.50000000000000 0.00000000000000 0.75303729492533 79.904 > 97 111 Br 0.00000000000000 0.50000000000000 0.75303729492533 79.904 > 97 112 Br 0.50000000000000 0.50000000000000 0.75303729492533 79.904 > 97 113 Br 0.33333333333333 0.16666666666667 0.41970396159200 79.904 > 97 114 Br 0.83333333333333 0.16666666666667 0.41970396159200 79.904 > 97 115 Br 0.33333333333333 0.66666666666667 0.41970396159200 79.904 > 97 116 Br 0.83333333333333 0.66666666666667 0.41970396159200 79.904 > 97 117 Br 0.33333333333333 0.16666666666667 0.91970396159200 79.904 > 97 118 Br 0.83333333333333 0.16666666666667 0.91970396159200 79.904 > 97 119 Br 0.33333333333333 0.66666666666667 0.91970396159200 79.904 > 97 120 Br 0.83333333333333 0.66666666666667 0.91970396159200 79.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1978156 0.0000000 0.0000000 0.0000000 3.1978156 0.0000000 0.0000000 0.0000000 2.6992947 -------------------------- Born effective charges -------------------------- 1 O -0.8428034 0.0000000 0.0000000 0.0000000 -2.1719903 0.7810428 0.0000000 0.1956128 -0.9412918 2 O -1.8396936 0.5755548 0.6764029 0.5755548 -1.1751001 -0.3905214 0.1694057 -0.0978064 -0.9412918 3 O -1.8396936 -0.5755548 -0.6764029 -0.5755548 -1.1751001 -0.3905214 -0.1694057 -0.0978064 -0.9412918 4 K 1.2763411 0.0000000 0.0000000 0.0000000 1.2763411 -0.0000000 0.0000000 -0.0000000 1.1532207 5 Br 3.2458495 0.0000000 0.0000000 0.0000000 3.2458495 -0.0000000 0.0000000 -0.0000000 1.6706546 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000026 (yzy) 0.00000026 (yzy) 0.00000026 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (zy) -0.00000002 (zy) 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 05:14:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:14:50]------------------------- 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 2 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.979051669824002 1.719956283502688 2.731035063333331 b -2.979051669823996 1.719956283502688 2.731035063333331 c 0.000000000000003 -3.439912567005381 2.731035063333331 Atomic positions (fractional): 1 O 0.56916463572555 0.56916463572555 0.12413587794919 15.999 2 O 0.56916463572555 0.12413587794920 0.56916463572555 15.999 3 O 0.12413587794919 0.56916463572555 0.56916463572555 15.999 4 K 0.01646025074904 0.01646025074905 0.01646025074904 39.098 5 Br 0.50607458985066 0.50607458985066 0.50607458985066 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.916206679295996 0.000000000000000 0.000000000000000 b -5.958103339647998 10.319737701016139 0.000000000000000 c 0.000000000000000 0.000000000000000 16.386210380000001 Atomic positions (fractional): 1 O 0.24083812629606 0.48167625259212 0.04374419156672 15.999 > 1 2 O 0.74083812629606 0.48167625259212 0.04374419156672 15.999 > 1 3 O 0.24083812629606 0.98167625259212 0.04374419156672 15.999 > 1 4 O 0.74083812629606 0.98167625259212 0.04374419156672 15.999 > 1 5 O 0.24083812629606 0.48167625259212 0.54374419156672 15.999 > 1 6 O 0.74083812629606 0.48167625259212 0.54374419156672 15.999 > 1 7 O 0.24083812629606 0.98167625259212 0.54374419156672 15.999 > 1 8 O 0.74083812629606 0.98167625259212 0.54374419156672 15.999 > 1 9 O 0.24083812629606 0.25916187370394 0.04374419156672 15.999 > 9 10 O 0.74083812629606 0.25916187370394 0.04374419156672 15.999 > 9 11 O 0.24083812629606 0.75916187370394 0.04374419156672 15.999 > 9 12 O 0.74083812629606 0.75916187370394 0.04374419156672 15.999 > 9 13 O 0.24083812629606 0.25916187370394 0.54374419156672 15.999 > 9 14 O 0.74083812629606 0.25916187370394 0.54374419156672 15.999 > 9 15 O 0.24083812629606 0.75916187370394 0.54374419156672 15.999 > 9 16 O 0.74083812629606 0.75916187370394 0.54374419156672 15.999 > 9 17 O 0.01832374740788 0.25916187370394 0.04374419156672 15.999 > 17 18 O 0.51832374740788 0.25916187370394 0.04374419156672 15.999 > 17 19 O 0.01832374740788 0.75916187370394 0.04374419156672 15.999 > 17 20 O 0.51832374740788 0.75916187370394 0.04374419156672 15.999 > 17 21 O 0.01832374740788 0.25916187370394 0.54374419156672 15.999 > 17 22 O 0.51832374740788 0.25916187370394 0.54374419156672 15.999 > 17 23 O 0.01832374740788 0.75916187370394 0.54374419156672 15.999 > 17 24 O 0.51832374740788 0.75916187370394 0.54374419156672 15.999 > 17 25 O 0.07417145962939 0.14834291925879 0.21041085823338 15.999 > 1 26 O 0.57417145962939 0.14834291925879 0.21041085823338 15.999 > 1 27 O 0.07417145962939 0.64834291925879 0.21041085823338 15.999 > 1 28 O 0.57417145962939 0.64834291925879 0.21041085823338 15.999 > 1 29 O 0.07417145962939 0.14834291925879 0.71041085823338 15.999 > 1 30 O 0.57417145962939 0.14834291925879 0.71041085823338 15.999 > 1 31 O 0.07417145962939 0.64834291925879 0.71041085823338 15.999 > 1 32 O 0.57417145962939 0.64834291925879 0.71041085823338 15.999 > 1 33 O 0.07417145962939 0.42582854037061 0.21041085823338 15.999 > 9 34 O 0.57417145962939 0.42582854037061 0.21041085823338 15.999 > 9 35 O 0.07417145962939 0.92582854037061 0.21041085823338 15.999 > 9 36 O 0.57417145962939 0.92582854037061 0.21041085823338 15.999 > 9 37 O 0.07417145962939 0.42582854037061 0.71041085823338 15.999 > 9 38 O 0.57417145962939 0.42582854037061 0.71041085823338 15.999 > 9 39 O 0.07417145962939 0.92582854037061 0.71041085823338 15.999 > 9 40 O 0.57417145962939 0.92582854037061 0.71041085823338 15.999 > 9 41 O 0.35165708074121 0.42582854037061 0.21041085823338 15.999 > 17 42 O 0.85165708074121 0.42582854037061 0.21041085823338 15.999 > 17 43 O 0.35165708074121 0.92582854037061 0.21041085823338 15.999 > 17 44 O 0.85165708074121 0.92582854037061 0.21041085823338 15.999 > 17 45 O 0.35165708074121 0.42582854037061 0.71041085823338 15.999 > 17 46 O 0.85165708074121 0.42582854037061 0.71041085823338 15.999 > 17 47 O 0.35165708074121 0.92582854037061 0.71041085823338 15.999 > 17 48 O 0.85165708074121 0.92582854037061 0.71041085823338 15.999 > 17 49 O 0.40750479296273 0.31500958592545 0.37707752490005 15.999 > 1 50 O 0.90750479296273 0.31500958592545 0.37707752490005 15.999 > 1 51 O 0.40750479296273 0.81500958592545 0.37707752490005 15.999 > 1 52 O 0.90750479296273 0.81500958592545 0.37707752490005 15.999 > 1 53 O 0.40750479296273 0.31500958592545 0.87707752490005 15.999 > 1 54 O 0.90750479296273 0.31500958592545 0.87707752490005 15.999 > 1 55 O 0.40750479296273 0.81500958592545 0.87707752490005 15.999 > 1 56 O 0.90750479296273 0.81500958592545 0.87707752490005 15.999 > 1 57 O 0.40750479296273 0.09249520703727 0.37707752490005 15.999 > 9 58 O 0.90750479296273 0.09249520703727 0.37707752490005 15.999 > 9 59 O 0.40750479296273 0.59249520703727 0.37707752490005 15.999 > 9 60 O 0.90750479296273 0.59249520703727 0.37707752490005 15.999 > 9 61 O 0.40750479296273 0.09249520703727 0.87707752490005 15.999 > 9 62 O 0.90750479296273 0.09249520703727 0.87707752490005 15.999 > 9 63 O 0.40750479296273 0.59249520703727 0.87707752490005 15.999 > 9 64 O 0.90750479296273 0.59249520703727 0.87707752490005 15.999 > 9 65 O 0.18499041407455 0.09249520703727 0.37707752490005 15.999 > 17 66 O 0.68499041407455 0.09249520703727 0.37707752490005 15.999 > 17 67 O 0.18499041407455 0.59249520703727 0.37707752490005 15.999 > 17 68 O 0.68499041407455 0.59249520703727 0.37707752490005 15.999 > 17 69 O 0.18499041407455 0.09249520703727 0.87707752490005 15.999 > 17 70 O 0.68499041407455 0.09249520703727 0.87707752490005 15.999 > 17 71 O 0.18499041407455 0.59249520703727 0.87707752490005 15.999 > 17 72 O 0.68499041407455 0.59249520703727 0.87707752490005 15.999 > 17 73 K 0.16666666666667 0.33333333333333 0.34156345870786 39.098 > 73 74 K 0.66666666666667 0.33333333333333 0.34156345870786 39.098 > 73 75 K 0.16666666666667 0.83333333333333 0.34156345870786 39.098 > 73 76 K 0.66666666666667 0.83333333333333 0.34156345870786 39.098 > 73 77 K 0.16666666666667 0.33333333333333 0.84156345870786 39.098 > 73 78 K 0.66666666666667 0.33333333333333 0.84156345870786 39.098 > 73 79 K 0.16666666666667 0.83333333333333 0.84156345870786 39.098 > 73 80 K 0.66666666666667 0.83333333333333 0.84156345870786 39.098 > 73 81 K 0.00000000000000 0.00000000000000 0.00823012537452 39.098 > 73 82 K 0.50000000000000 0.00000000000000 0.00823012537452 39.098 > 73 83 K 0.00000000000000 0.50000000000000 0.00823012537452 39.098 > 73 84 K 0.50000000000000 0.50000000000000 0.00823012537452 39.098 > 73 85 K 0.00000000000000 0.00000000000000 0.50823012537452 39.098 > 73 86 K 0.50000000000000 0.00000000000000 0.50823012537452 39.098 > 73 87 K 0.00000000000000 0.50000000000000 0.50823012537452 39.098 > 73 88 K 0.50000000000000 0.50000000000000 0.50823012537452 39.098 > 73 89 K 0.33333333333333 0.16666666666667 0.17489679204119 39.098 > 73 90 K 0.83333333333333 0.16666666666667 0.17489679204119 39.098 > 73 91 K 0.33333333333333 0.66666666666667 0.17489679204119 39.098 > 73 92 K 0.83333333333333 0.66666666666667 0.17489679204119 39.098 > 73 93 K 0.33333333333333 0.16666666666667 0.67489679204119 39.098 > 73 94 K 0.83333333333333 0.16666666666667 0.67489679204119 39.098 > 73 95 K 0.33333333333333 0.66666666666667 0.67489679204119 39.098 > 73 96 K 0.83333333333333 0.66666666666667 0.67489679204119 39.098 > 73 97 Br 0.16666666666667 0.33333333333333 0.08637062825866 79.904 > 97 98 Br 0.66666666666667 0.33333333333333 0.08637062825866 79.904 > 97 99 Br 0.16666666666667 0.83333333333333 0.08637062825866 79.904 > 97 100 Br 0.66666666666667 0.83333333333333 0.08637062825866 79.904 > 97 101 Br 0.16666666666667 0.33333333333333 0.58637062825866 79.904 > 97 102 Br 0.66666666666667 0.33333333333333 0.58637062825866 79.904 > 97 103 Br 0.16666666666667 0.83333333333333 0.58637062825866 79.904 > 97 104 Br 0.66666666666667 0.83333333333333 0.58637062825866 79.904 > 97 105 Br 0.00000000000000 0.00000000000000 0.25303729492533 79.904 > 97 106 Br 0.50000000000000 0.00000000000000 0.25303729492533 79.904 > 97 107 Br 0.00000000000000 0.50000000000000 0.25303729492533 79.904 > 97 108 Br 0.50000000000000 0.50000000000000 0.25303729492533 79.904 > 97 109 Br 0.00000000000000 0.00000000000000 0.75303729492533 79.904 > 97 110 Br 0.50000000000000 0.00000000000000 0.75303729492533 79.904 > 97 111 Br 0.00000000000000 0.50000000000000 0.75303729492533 79.904 > 97 112 Br 0.50000000000000 0.50000000000000 0.75303729492533 79.904 > 97 113 Br 0.33333333333333 0.16666666666667 0.41970396159200 79.904 > 97 114 Br 0.83333333333333 0.16666666666667 0.41970396159200 79.904 > 97 115 Br 0.33333333333333 0.66666666666667 0.41970396159200 79.904 > 97 116 Br 0.83333333333333 0.66666666666667 0.41970396159200 79.904 > 97 117 Br 0.33333333333333 0.16666666666667 0.91970396159200 79.904 > 97 118 Br 0.83333333333333 0.16666666666667 0.91970396159200 79.904 > 97 119 Br 0.33333333333333 0.66666666666667 0.91970396159200 79.904 > 97 120 Br 0.83333333333333 0.66666666666667 0.91970396159200 79.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1978156 0.0000000 0.0000000 0.0000000 3.1978156 0.0000000 0.0000000 0.0000000 2.6992947 -------------------------- Born effective charges -------------------------- 1 O -0.8428034 0.0000000 0.0000000 0.0000000 -2.1719903 0.7810428 0.0000000 0.1956128 -0.9412918 2 O -1.8396936 0.5755548 0.6764029 0.5755548 -1.1751001 -0.3905214 0.1694057 -0.0978064 -0.9412918 3 O -1.8396936 -0.5755548 -0.6764029 -0.5755548 -1.1751001 -0.3905214 -0.1694057 -0.0978064 -0.9412918 4 K 1.2763411 0.0000000 0.0000000 0.0000000 1.2763411 -0.0000000 0.0000000 -0.0000000 1.1532207 5 Br 3.2458495 0.0000000 0.0000000 0.0000000 3.2458495 -0.0000000 0.0000000 -0.0000000 1.6706546 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000026 (yzy) 0.00000026 (yzy) 0.00000026 (yyz) 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 ... [ 11 11 11 ] 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: 0.95, Number of G-points: 293, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/146) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 146 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 2.972 ( 0.000 0.000 -0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.333 ( -0.000 0.000 -0.000) 0.000 3.333 ( -0.000 0.000 0.000) 0.000 5.025 ( -0.000 0.000 0.000) 0.000 5.025 ( -0.000 0.000 0.000) 0.000 9.831 ( 0.000 0.000 -0.000) 0.000 9.831 ( 0.000 0.000 0.000) 0.000 11.879 ( 0.000 0.000 0.000) 0.000 22.043 ( 0.000 0.000 0.000) 0.000 22.043 ( 0.000 0.000 -0.000) 0.000 23.097 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/146) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 17.158 9.906 4.898) 20.409 0.494 ( 14.902 8.604 16.523) 23.856 0.821 ( 28.564 16.492 19.661) 38.399 3.012 ( -7.163 -4.135 8.680) 11.990 3.187 ( 0.519 0.300 -2.104) 2.188 3.303 ( -1.733 -1.001 -2.118) 2.914 4.152 ( 2.023 1.168 -6.620) 7.020 5.031 ( 0.362 0.209 0.350) 0.545 5.215 ( 3.587 2.071 -7.002) 8.135 9.842 ( 0.497 0.287 0.996) 1.150 10.064 ( 7.288 4.208 -11.368) 14.144 12.084 ( -14.864 -8.582 26.829) 31.849 22.047 ( 0.315 0.182 -0.053) 0.368 22.975 ( 10.638 6.142 -20.857) 24.206 24.018 ( 21.745 12.554 -37.929) 45.487 ======================= Grid point 2 (3/146) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 17.634 10.181 4.125) 20.775 0.966 ( 14.124 8.154 14.899) 22.090 1.583 ( 25.071 14.475 18.368) 34.285 2.940 ( -6.268 -3.619 3.128) 7.885 3.164 ( -0.103 -0.060 -3.716) 3.718 3.227 ( -2.028 -1.171 -3.424) 4.148 4.100 ( -0.271 -0.156 -6.019) 6.027 5.043 ( 0.284 0.164 0.365) 0.491 5.219 ( 1.330 0.768 -0.982) 1.823 9.871 ( 0.848 0.490 1.634) 1.905 10.094 ( 4.578 2.643 -5.056) 7.315 12.076 ( -7.008 -4.046 11.905) 14.395 22.052 ( 0.279 0.161 -0.305) 0.444 22.953 ( 4.327 2.498 -10.607) 11.725 24.043 ( 9.924 5.730 -16.021) 19.697 ======================= Grid point 3 (4/146) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 17.503 10.105 3.258) 20.471 1.391 ( 12.601 7.275 12.474) 19.165 2.218 ( 17.411 10.052 15.488) 25.378 2.841 ( -4.689 -2.707 1.113) 5.528 3.076 ( -3.578 -2.066 -4.391) 6.029 3.179 ( 0.849 0.490 -3.678) 3.807 4.008 ( -1.957 -1.130 -6.354) 6.744 5.047 ( -0.190 -0.110 0.056) 0.227 5.251 ( 1.300 0.751 1.914) 2.432 9.909 ( 0.937 0.541 1.720) 2.032 10.134 ( 3.432 1.982 -2.656) 4.771 12.063 ( -4.154 -2.398 6.251) 7.879 22.049 ( -0.049 -0.028 -0.637) 0.639 22.918 ( 1.952 1.127 -7.049) 7.401 24.060 ( 4.968 2.869 -8.284) 10.076 ======================= Grid point 4 (5/146) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 16.257 9.386 2.470) 18.934 1.743 ( 9.760 5.635 9.127) 14.502 2.473 ( -5.296 -3.058 4.449) 7.563 2.924 ( 10.284 5.937 6.971) 13.770 2.948 ( -4.021 -2.322 -3.944) 6.092 3.162 ( 1.046 0.604 -2.942) 3.180 3.885 ( -3.284 -1.896 -6.003) 7.100 5.038 ( -0.529 -0.305 -0.215) 0.648 5.305 ( 1.302 0.751 2.503) 2.919 9.943 ( 0.724 0.418 1.275) 1.525 10.171 ( 2.232 1.289 -1.287) 2.881 12.048 ( -2.362 -1.364 3.041) 4.085 22.037 ( -0.283 -0.163 -0.699) 0.771 22.880 ( 0.788 0.455 -4.464) 4.555 24.061 ( 2.045 1.181 -4.212) 4.829 ======================= Grid point 5 (6/146) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 11.420 6.594 1.452) 13.267 1.965 ( 4.134 2.387 3.735) 6.061 2.311 ( -8.961 -5.174 -0.112) 10.348 2.846 ( -2.100 -1.212 -1.899) 3.080 3.155 ( 0.427 0.247 -1.137) 1.239 3.197 ( 6.410 3.701 4.821) 8.833 3.759 ( -2.709 -1.564 -3.560) 4.739 5.026 ( -0.289 -0.167 -0.140) 0.362 5.347 ( 0.566 0.327 1.098) 1.278 9.963 ( 0.271 0.157 0.467) 0.563 10.193 ( 0.782 0.452 -0.378) 0.979 12.037 ( -0.784 -0.453 0.899) 1.276 22.026 ( -0.159 -0.092 -0.307) 0.358 22.856 ( 0.204 0.118 -1.573) 1.591 24.055 ( 0.490 0.283 -1.318) 1.435 ======================= Grid point 12 (7/146) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -0.000 6.692 15.787) 17.147 0.558 ( -0.000 6.837 18.772) 19.979 1.115 ( -0.000 28.952 25.520) 38.594 3.128 ( -0.000 -8.721 6.163) 10.679 3.151 ( 0.000 0.620 -4.285) 4.330 3.382 ( -0.000 2.026 2.439) 3.171 3.972 ( 0.000 -2.315 -9.916) 10.182 4.939 ( 0.000 -3.140 -5.044) 5.941 5.176 ( 0.000 8.983 -4.407) 10.006 9.860 ( -0.000 0.681 2.071) 2.180 9.975 ( 0.000 9.104 -4.939) 10.357 12.333 ( -0.000 -23.450 16.896) 28.903 22.118 ( -0.000 3.015 4.123) 5.108 22.683 ( 0.000 31.617 -26.160) 41.036 23.705 ( 0.000 18.248 -14.187) 23.114 ======================= Grid point 13 (8/146) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 8.944 9.190 11.007) 16.900 0.959 ( 15.386 4.578 15.727) 22.473 1.712 ( 9.971 24.336 22.765) 34.784 3.072 ( -6.419 -4.794 4.452) 9.165 3.107 ( 0.841 0.662 -5.821) 5.919 3.296 ( -10.798 2.120 -0.554) 11.018 3.929 ( 8.264 -5.238 -8.414) 12.904 4.914 ( 8.136 -5.466 -5.436) 11.208 5.205 ( 0.214 5.692 -2.610) 6.266 9.895 ( -0.012 0.949 2.757) 2.916 10.030 ( 2.780 5.833 -2.399) 6.892 12.253 ( -6.464 -11.841 10.068) 16.834 22.138 ( -5.980 5.560 3.262) 8.793 22.763 ( 8.698 11.445 -13.761) 19.900 23.789 ( 9.471 9.557 -10.348) 16.974 ======================= Grid point 14 (9/146) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 12.280 9.661 7.723) 17.429 1.387 ( 14.342 4.576 12.578) 19.617 2.297 ( 11.032 16.933 18.345) 27.294 2.952 ( -9.604 -3.872 3.653) 10.981 3.055 ( 0.044 0.464 -6.356) 6.373 3.159 ( -4.664 0.691 -3.035) 5.607 3.894 ( 3.576 -3.657 -7.457) 9.043 4.946 ( 8.759 -5.201 -4.445) 11.115 5.228 ( 1.282 2.518 -1.616) 3.255 9.934 ( -0.153 0.939 2.894) 3.046 10.098 ( 2.408 4.561 -0.964) 5.247 12.172 ( -5.225 -6.387 5.948) 10.173 22.126 ( -5.878 5.769 2.052) 8.488 22.811 ( 4.435 3.818 -7.127) 9.222 23.892 ( 8.466 4.330 -7.206) 11.931 ======================= Grid point 15 (10/146) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 13.484 8.664 5.780) 17.038 1.748 ( 11.065 4.873 9.665) 15.479 2.606 ( -6.148 -0.213 6.725) 9.114 2.870 ( -0.651 -2.525 1.514) 3.015 3.015 ( 1.937 6.206 0.972) 6.573 3.115 ( 1.042 2.243 -2.743) 3.694 3.815 ( 0.123 -2.725 -6.414) 6.970 4.976 ( 5.858 -2.921 -4.002) 7.672 5.254 ( 3.339 -0.834 -1.511) 3.759 9.967 ( -0.525 0.742 2.495) 2.655 10.159 ( 1.406 3.866 -0.060) 4.115 12.111 ( -3.725 -3.774 3.272) 6.231 22.108 ( -5.345 5.393 1.479) 7.736 22.823 ( 2.159 1.332 -3.140) 4.036 23.961 ( 5.769 1.437 -4.466) 7.436 ======================= Grid point 16 (11/146) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 11.873 4.765 4.295) 13.496 2.009 ( 4.733 5.906 6.211) 9.791 2.431 ( -12.690 -5.231 0.015) 13.726 2.795 ( -0.246 -5.295 -2.421) 5.827 3.106 ( 3.269 -0.868 -1.504) 3.701 3.255 ( 2.812 9.666 5.192) 11.327 3.724 ( -0.541 -1.834 -3.843) 4.292 4.987 ( 3.523 -0.852 -3.576) 5.091 5.272 ( 4.197 -3.378 -2.854) 6.097 9.984 ( -1.068 0.404 1.693) 2.042 10.204 ( 0.080 3.116 0.536) 3.163 12.065 ( -2.350 -2.187 1.461) 3.527 22.094 ( -4.600 5.086 1.492) 7.018 22.840 ( 1.248 0.532 0.286) 1.386 24.002 ( 3.877 -0.008 -2.115) 4.416 ======================= Grid point 17 (12/146) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( -1.062 -4.347 0.197) 4.479 2.078 ( -11.617 -1.949 1.745) 11.908 2.266 ( 1.884 5.572 -0.980) 5.963 2.783 ( 5.326 -3.958 1.128) 6.731 3.123 ( 2.204 -2.325 -1.267) 3.445 3.291 ( -8.039 3.996 -1.472) 9.097 3.743 ( 4.768 0.797 2.249) 5.331 4.996 ( 2.657 0.496 -2.853) 3.930 5.253 ( 3.845 -4.882 -4.908) 7.919 9.978 ( -1.604 -0.011 0.716) 1.756 10.227 ( -1.345 2.218 1.061) 2.803 12.032 ( -1.110 -1.088 -0.036) 1.555 22.092 ( -3.762 4.770 1.810) 6.339 22.879 ( 0.752 0.409 3.175) 3.288 24.039 ( 2.970 -0.687 0.215) 3.056 ======================= Grid point 18 (13/146) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -13.556 -7.758 -1.607) 15.702 1.788 ( -15.497 -5.964 -4.431) 17.186 2.406 ( 4.095 6.254 -1.617) 7.649 2.839 ( 1.890 -6.485 -0.518) 6.775 3.059 ( -3.769 1.283 -0.950) 4.093 3.215 ( -3.459 2.845 2.048) 4.925 3.870 ( 6.234 -0.124 3.036) 6.936 5.011 ( 1.942 0.877 -2.143) 3.022 5.203 ( 3.848 -5.051 -6.111) 8.813 9.952 ( -1.939 -0.363 -0.159) 1.979 10.227 ( -2.579 1.281 1.715) 3.352 12.008 ( -0.123 -0.372 -1.701) 1.745 22.101 ( -3.175 4.225 1.961) 5.638 22.937 ( 0.263 0.517 4.984) 5.017 24.087 ( 2.264 -1.207 2.686) 3.714 ======================= Grid point 19 (14/146) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -19.055 -7.469 -0.825) 20.483 1.423 ( -16.325 -6.556 -7.348) 19.065 2.272 ( -16.577 -3.699 -10.434) 19.933 2.789 ( 3.735 -1.143 0.252) 3.914 3.125 ( 1.849 3.827 4.377) 6.101 3.234 ( -1.631 2.784 3.345) 4.647 3.983 ( 6.459 -2.359 1.690) 7.081 5.015 ( 1.095 -0.647 -1.611) 2.052 5.166 ( 4.448 -2.750 -5.210) 7.382 9.913 ( -1.951 -0.494 -0.666) 2.120 10.212 ( -3.321 0.479 2.512) 4.191 11.980 ( 0.468 -0.025 -3.677) 3.707 22.108 ( -2.968 3.324 1.638) 4.748 23.002 ( -0.177 0.606 5.473) 5.509 24.146 ( 1.294 -1.664 5.405) 5.801 ======================= Grid point 20 (15/146) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -18.832 -5.040 -5.989) 20.394 1.031 ( -21.217 -5.372 -0.589) 21.895 1.741 ( -28.460 -6.308 -10.829) 31.097 2.876 ( 4.968 1.145 0.270) 5.106 3.198 ( 0.380 0.390 1.901) 1.977 3.292 ( -1.172 4.735 3.995) 6.305 4.064 ( 6.169 -3.360 0.408) 7.037 5.005 ( 1.117 -1.725 -0.906) 2.246 5.177 ( 4.216 -0.239 -2.509) 4.912 9.874 ( -1.634 -0.336 -0.621) 1.780 10.195 ( -3.197 0.025 2.995) 4.381 11.937 ( 0.330 -0.019 -5.164) 5.174 22.102 ( -2.794 1.983 0.902) 3.543 23.060 ( -0.233 0.528 4.460) 4.497 24.221 ( 0.895 -1.394 7.772) 7.946 ======================= Grid point 21 (16/146) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -20.588 0.000 0.000) 20.588 0.674 ( -22.370 0.000 0.000) 22.370 1.137 ( -35.053 0.000 0.000) 35.053 2.941 ( 2.649 -0.000 -0.000) 2.649 3.206 ( -0.499 0.000 0.000) 0.499 3.329 ( -0.370 0.000 0.000) 0.370 4.132 ( 4.548 -0.000 -0.000) 4.548 5.007 ( 1.030 -0.000 -0.000) 1.030 5.225 ( 3.428 -0.000 -0.000) 3.428 9.847 ( -1.097 0.000 0.000) 1.097 10.178 ( -1.970 0.000 0.000) 1.970 11.890 ( -0.755 0.000 0.000) 0.755 22.078 ( -2.165 0.000 0.000) 2.165 23.093 ( 0.236 -0.000 -0.000) 0.236 24.304 ( 2.168 -0.000 -0.000) 2.168 ======================= Grid point 24 (17/146) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -0.000 7.577 13.403) 15.397 1.047 ( -0.000 5.675 14.958) 15.998 2.120 ( -0.000 24.545 21.817) 32.840 3.028 ( 0.000 0.755 -7.710) 7.747 3.114 ( -0.000 -2.451 1.603) 2.929 3.488 ( -0.000 2.149 3.109) 3.779 3.644 ( 0.000 -9.947 -8.582) 13.137 4.715 ( 0.000 -4.712 -8.068) 9.343 5.223 ( 0.000 4.590 -2.671) 5.310 9.943 ( -0.000 1.502 3.555) 3.859 10.050 ( 0.000 5.959 -0.305) 5.967 12.279 ( -0.000 -11.691 6.290) 13.276 22.318 ( -0.000 5.058 7.023) 8.655 22.648 ( 0.000 13.580 -12.820) 18.676 23.709 ( 0.000 7.464 -5.918) 9.526 ======================= Grid point 25 (18/146) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 5.835 7.914 9.615) 13.752 1.342 ( 11.476 3.598 11.656) 16.748 2.570 ( 2.630 19.422 18.093) 26.674 2.956 ( 1.403 0.506 -8.104) 8.240 3.082 ( -4.319 -1.241 1.507) 4.739 3.265 ( -13.495 -4.415 -1.872) 14.321 3.692 ( 9.187 -3.484 -3.934) 10.584 4.664 ( 9.753 -5.208 -7.526) 13.375 5.223 ( -0.176 2.603 -2.745) 3.787 9.992 ( -0.865 1.691 3.709) 4.167 10.114 ( 1.224 5.426 0.646) 5.599 12.223 ( -2.605 -8.260 3.963) 9.525 22.348 ( -9.338 7.736 3.913) 12.742 22.698 ( 6.291 5.948 -6.042) 10.557 23.754 ( 5.554 4.491 -4.528) 8.457 ======================= Grid point 26 (19/146) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 9.778 7.571 6.509) 13.975 1.676 ( 14.350 2.130 7.784) 16.464 2.788 ( -6.717 0.404 1.872) 6.985 2.903 ( -5.441 -1.169 0.086) 5.566 3.017 ( -0.938 0.489 0.123) 1.065 3.152 ( 1.378 7.266 3.626) 8.236 3.711 ( 2.742 -1.921 -3.983) 5.203 4.719 ( 12.593 -4.905 -6.811) 15.134 5.206 ( 0.164 0.373 -2.641) 2.672 10.027 ( -1.614 1.453 3.299) 3.950 10.188 ( 0.941 4.973 1.059) 5.171 12.154 ( -2.910 -5.451 2.374) 6.619 22.304 ( -8.874 8.080 1.528) 12.098 22.771 ( 3.620 2.167 -0.729) 4.282 23.833 ( 6.431 1.868 -3.443) 7.530 ======================= Grid point 27 (20/146) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 10.260 4.654 3.595) 11.825 1.983 ( 13.130 2.759 5.148) 14.370 2.598 ( -12.812 -4.891 0.301) 13.718 2.767 ( -6.126 -3.006 -1.872) 7.076 3.022 ( 3.231 -1.601 -1.742) 4.005 3.363 ( 2.608 9.918 5.542) 11.657 3.675 ( 0.219 -1.201 -2.516) 2.796 4.789 ( 11.113 -3.524 -6.811) 13.502 5.176 ( 0.536 -1.815 -2.788) 3.370 10.040 ( -2.312 0.940 2.465) 3.507 10.249 ( -0.053 4.333 1.178) 4.491 12.094 ( -2.477 -3.449 1.280) 4.435 22.262 ( -7.157 7.193 0.972) 10.194 22.838 ( 1.959 1.281 2.596) 3.495 23.902 ( 5.659 0.132 -2.130) 6.048 ======================= Grid point 28 (21/146) ======================= q-point: (-0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 4.498 -1.200 -0.548) 4.687 2.187 ( 1.712 -0.276 1.873) 2.552 2.379 ( -11.250 1.415 2.326) 11.575 2.684 ( 2.573 -3.284 0.223) 4.178 3.039 ( 3.144 -2.307 -1.911) 4.343 3.434 ( -5.813 4.640 0.036) 7.438 3.694 ( 4.149 0.266 1.106) 4.302 4.847 ( 9.469 -1.800 -6.508) 11.630 5.125 ( 0.263 -3.470 -3.184) 4.717 10.027 ( -2.892 0.344 1.426) 3.243 10.286 ( -1.229 3.370 1.223) 3.790 12.046 ( -1.953 -2.015 0.402) 2.835 22.235 ( -5.506 5.984 1.161) 8.214 22.913 ( 1.223 1.293 4.408) 4.753 23.966 ( 5.177 -0.744 -0.526) 5.257 ======================= Grid point 29 (22/146) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( -7.357 -4.618 -4.171) 9.636 1.995 ( -16.996 -5.692 0.970) 17.950 2.422 ( 1.738 6.637 1.496) 7.022 2.761 ( 3.685 -2.552 1.246) 4.652 3.028 ( 2.755 -1.995 -1.786) 3.842 3.365 ( -6.774 4.350 1.787) 8.246 3.776 ( 5.890 -1.814 -0.374) 6.174 4.906 ( 8.332 -0.188 -5.603) 10.042 5.058 ( -0.002 -4.104 -2.702) 4.914 9.991 ( -3.162 -0.112 0.496) 3.202 10.298 ( -2.219 2.173 1.278) 3.358 12.005 ( -1.668 -1.040 -0.470) 2.021 22.221 ( -4.331 4.453 1.311) 6.348 22.991 ( 0.776 1.297 4.484) 4.732 24.039 ( 5.047 -1.063 1.037) 5.261 ======================= Grid point 30 (23/146) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -14.431 -3.514 -3.995) 15.381 1.678 ( -20.154 -3.693 1.188) 20.524 2.421 ( -11.994 1.685 -2.729) 12.416 2.719 ( 1.786 -2.548 -0.576) 3.165 3.112 ( 6.111 0.484 1.416) 6.291 3.369 ( -3.545 5.184 4.179) 7.544 3.833 ( 7.505 -3.830 -2.302) 8.734 4.971 ( 5.060 1.613 -3.348) 6.278 5.010 ( 2.486 -3.993 -1.380) 4.902 9.944 ( -2.996 -0.233 -0.039) 3.005 10.287 ( -2.766 0.948 1.112) 3.128 11.964 ( -1.702 -0.428 -1.044) 2.042 22.204 ( -3.741 2.451 0.920) 4.566 23.053 ( 0.548 0.870 2.936) 3.111 24.123 ( 4.871 -0.859 1.789) 5.260 ======================= Grid point 31 (24/146) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -18.063 0.000 0.000) 18.063 1.349 ( -21.587 0.000 0.000) 21.587 2.083 ( -25.781 0.000 0.000) 25.781 2.792 ( 6.461 -0.000 -0.000) 6.461 3.189 ( 2.561 -0.000 -0.000) 2.561 3.381 ( -2.771 0.000 0.000) 2.771 3.922 ( 8.642 -0.000 -0.000) 8.642 4.981 ( 0.368 -0.000 -0.000) 0.368 5.074 ( 6.522 -0.000 -0.000) 6.522 9.900 ( -2.425 0.000 0.000) 2.425 10.255 ( -2.825 0.000 0.000) 2.825 11.927 ( -1.696 0.000 0.000) 1.696 22.166 ( -3.416 0.000 0.000) 3.416 23.082 ( 0.489 -0.000 -0.000) 0.489 24.204 ( 4.401 -0.000 -0.000) 4.401 ======================= Grid point 36 (25/146) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -0.000 4.300 5.072) 6.650 1.416 ( -0.000 4.355 10.628) 11.486 2.857 ( 0.000 0.744 -7.907) 7.942 2.897 ( -0.000 14.831 13.027) 19.740 3.114 ( -0.000 0.670 1.287) 1.451 3.307 ( 0.000 -9.552 -3.951) 10.337 3.568 ( -0.000 0.293 1.658) 1.684 4.464 ( 0.000 -3.128 -7.014) 7.680 5.210 ( 0.000 1.517 -3.167) 3.511 10.061 ( -0.000 2.048 3.883) 4.390 10.165 ( 0.000 5.386 1.412) 5.568 12.205 ( -0.000 -7.397 2.318) 7.752 22.583 ( -0.000 5.540 7.832) 9.593 22.594 ( 0.000 6.786 -8.151) 10.606 23.708 ( 0.000 3.569 -2.831) 4.556 ======================= Grid point 37 (26/146) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 10.182 2.190 -0.394) 10.423 1.608 ( 6.358 3.197 8.120) 10.797 2.783 ( -0.986 0.345 -5.858) 5.951 2.972 ( -1.339 -4.539 -1.399) 4.935 3.117 ( -10.407 -3.179 2.084) 11.079 3.275 ( 1.754 11.576 8.144) 14.262 3.618 ( 3.854 -1.076 -0.902) 4.102 4.444 ( 8.272 -2.325 -5.437) 10.169 5.182 ( -0.368 0.434 -2.792) 2.850 10.106 ( -1.655 1.905 3.411) 4.243 10.235 ( 0.707 4.947 1.604) 5.248 12.156 ( -1.235 -5.567 1.283) 5.845 22.497 ( -7.016 6.088 -3.030) 9.771 22.753 ( 3.541 3.629 4.312) 6.656 23.739 ( 3.763 2.112 -2.040) 4.773 ======================= Grid point 38 (27/146) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 14.776 0.490 -3.494) 15.192 1.844 ( 11.298 2.341 5.861) 12.941 2.675 ( -5.434 -2.336 -2.941) 6.605 2.886 ( -5.953 -4.631 0.906) 7.596 2.972 ( -4.401 -0.576 -0.591) 4.478 3.469 ( 1.412 8.156 4.650) 9.494 3.638 ( 1.491 -0.679 -0.813) 1.829 4.515 ( 10.501 -2.225 -5.167) 11.913 5.145 ( -0.953 -0.427 -2.133) 2.375 10.119 ( -2.878 1.332 2.530) 4.057 10.300 ( 0.262 4.172 1.395) 4.407 12.104 ( -1.568 -3.711 0.698) 4.089 22.420 ( -5.989 5.172 -1.812) 8.118 22.868 ( 1.658 2.598 4.786) 5.692 23.801 ( 5.018 0.619 -1.445) 5.258 ======================= Grid point 39 (28/146) ======================= q-point: (-0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 10.986 -1.364 -3.670) 11.663 2.102 ( 11.507 1.452 3.263) 12.048 2.542 ( -6.535 -1.699 -0.148) 6.754 2.724 ( -9.645 -2.072 1.688) 10.008 2.963 ( 2.432 -0.865 -1.122) 2.815 3.535 ( -2.583 3.052 -0.010) 3.999 3.660 ( 1.715 0.333 0.858) 1.946 4.600 ( 10.371 -1.832 -4.916) 11.623 5.097 ( -1.785 -0.992 -1.645) 2.622 10.099 ( -3.695 0.626 1.472) 4.026 10.343 ( -0.664 2.989 1.026) 3.229 12.060 ( -1.644 -2.104 0.325) 2.690 22.365 ( -4.827 3.953 -0.568) 6.265 22.960 ( 1.120 2.019 4.382) 4.954 23.870 ( 5.508 -0.322 -0.615) 5.552 ======================= Grid point 40 (29/146) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 0.991 -2.173 -2.494) 3.453 2.170 ( -7.435 -1.449 0.535) 7.594 2.477 ( -1.714 1.250 1.077) 2.379 2.699 ( 4.937 0.214 2.144) 5.387 2.965 ( 0.466 -1.032 -1.304) 1.727 3.497 ( -4.280 2.106 0.756) 4.829 3.686 ( 1.991 -1.333 -1.006) 2.599 4.696 ( 10.081 -1.015 -3.269) 10.646 5.042 ( -2.141 -0.935 -0.960) 2.526 10.053 ( -4.029 0.116 0.534) 4.066 10.355 ( -1.562 1.494 0.614) 2.247 12.022 ( -1.849 -0.854 0.008) 2.037 22.324 ( -4.026 2.273 0.167) 4.627 23.030 ( 0.894 1.181 2.678) 3.060 23.951 ( 5.945 -0.511 0.128) 5.968 ======================= Grid point 41 (30/146) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -9.254 0.000 0.000) 9.254 1.958 ( -17.241 0.000 0.000) 17.241 2.503 ( 1.256 -0.000 -0.000) 1.256 2.739 ( -4.601 0.000 0.000) 4.601 3.003 ( 7.762 -0.000 -0.000) 7.762 3.469 ( -2.807 0.000 0.000) 2.807 3.703 ( 3.921 -0.000 -0.000) 3.921 4.823 ( 9.482 -0.000 -0.000) 9.482 5.002 ( -1.575 0.000 0.000) 1.575 9.996 ( -3.776 0.000 0.000) 3.776 10.336 ( -2.241 0.000 0.000) 2.241 11.988 ( -2.094 0.000 0.000) 2.094 22.277 ( -3.788 0.000 0.000) 3.788 23.063 ( 0.743 -0.000 -0.000) 0.743 24.042 ( 5.965 -0.000 -0.000) 5.965 ======================= Grid point 48 (31/146) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 0.000 -2.515 -7.657) 8.060 1.688 ( -0.000 3.981 7.372) 8.378 2.750 ( 0.000 1.535 -3.187) 3.537 2.891 ( 0.000 -7.504 -3.040) 8.097 3.192 ( -0.000 -1.915 0.623) 2.014 3.454 ( -0.000 9.436 7.042) 11.775 3.564 ( -0.000 -1.577 -0.534) 1.665 4.329 ( 0.000 0.120 -2.782) 2.785 5.162 ( 0.000 0.413 -1.954) 1.998 10.174 ( -0.000 1.799 2.923) 3.433 10.288 ( 0.000 4.302 1.585) 4.585 12.129 ( -0.000 -4.528 0.544) 4.561 22.533 ( 0.000 3.075 -4.956) 5.833 22.832 ( -0.000 4.289 6.151) 7.499 23.712 ( 0.000 1.822 -1.058) 2.107 ======================= Grid point 49 (32/146) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 15.478 -3.603 -8.991) 18.259 1.826 ( 4.327 3.331 5.510) 7.758 2.703 ( -3.868 -1.147 -1.579) 4.333 2.830 ( 2.810 -3.662 -1.409) 4.826 3.111 ( -8.769 -1.078 0.604) 8.855 3.545 ( 0.384 2.189 0.487) 2.275 3.605 ( 2.740 2.052 1.958) 3.944 4.350 ( 4.791 0.224 -1.868) 5.147 5.143 ( -0.950 0.310 -0.987) 1.405 10.197 ( -2.220 1.256 1.998) 3.239 10.342 ( 0.488 3.172 1.195) 3.424 12.095 ( -0.592 -2.975 0.215) 3.041 22.488 ( -2.566 2.248 -2.913) 4.486 22.929 ( 0.708 2.888 4.430) 5.335 23.737 ( 2.590 0.944 -0.630) 2.827 ======================= Grid point 50 (33/146) ======================= q-point: (-0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 20.517 -2.002 -4.674) 21.138 1.995 ( 8.540 1.797 2.923) 9.204 2.604 ( -5.179 -1.522 -0.650) 5.437 2.836 ( -1.094 -1.381 -0.071) 1.763 2.967 ( -7.108 -0.209 0.290) 7.117 3.561 ( 0.275 0.543 -0.628) 0.875 3.664 ( 0.730 1.094 1.077) 1.700 4.421 ( 6.980 -0.253 -1.648) 7.176 5.113 ( -2.139 -0.004 -0.515) 2.200 10.176 ( -3.628 0.529 0.930) 3.783 10.378 ( 0.017 1.682 0.604) 1.788 12.066 ( -0.930 -1.356 0.101) 1.648 22.438 ( -3.144 1.457 -1.055) 3.622 23.001 ( 0.968 1.480 2.518) 3.077 23.789 ( 4.189 0.134 -0.296) 4.202 ======================= Grid point 51 (34/146) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 12.647 -0.000 -0.000) 12.647 2.160 ( 8.074 -0.000 -0.000) 8.074 2.520 ( -3.869 0.000 0.000) 3.869 2.732 ( -7.578 0.000 0.000) 7.578 2.947 ( 1.173 -0.000 -0.000) 1.173 3.550 ( -1.649 0.000 0.000) 1.649 3.673 ( -0.523 0.000 0.000) 0.523 4.529 ( 8.855 -0.000 -0.000) 8.855 5.071 ( -2.649 0.000 0.000) 2.649 10.122 ( -4.222 0.000 0.000) 4.222 10.383 ( -0.786 0.000 0.000) 0.786 12.043 ( -1.384 0.000 0.000) 1.384 22.390 ( -3.457 0.000 0.000) 3.457 23.037 ( 0.988 -0.000 -0.000) 0.988 23.861 ( 5.428 -0.000 -0.000) 5.428 ======================= Grid point 60 (35/146) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.000 -3.461 -7.790) 8.524 1.868 ( -0.000 2.115 3.119) 3.769 2.740 ( -0.000 -3.535 -0.949) 3.660 2.742 ( 0.000 0.837 -0.399) 0.927 3.183 ( -0.000 -0.392 0.096) 0.404 3.522 ( 0.000 -0.905 -0.579) 1.074 3.636 ( -0.000 2.328 1.231) 2.633 4.312 ( 0.000 0.630 -0.356) 0.724 5.149 ( 0.000 0.396 -0.199) 0.443 10.242 ( -0.000 0.715 1.073) 1.290 10.369 ( 0.000 1.706 0.667) 1.832 12.079 ( -0.000 -1.591 0.025) 1.591 22.492 ( 0.000 0.852 -1.705) 1.906 22.983 ( -0.000 1.616 2.336) 2.841 23.721 ( 0.000 0.617 -0.200) 0.649 ======================= Grid point 61 (36/146) ======================= q-point: (-0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 18.854 -0.000 -0.000) 18.854 1.926 ( 4.078 -0.000 -0.000) 4.078 2.666 ( -4.402 0.000 0.000) 4.402 2.793 ( 3.721 -0.000 -0.000) 3.721 3.107 ( -8.572 0.000 0.000) 8.572 3.539 ( 2.106 -0.000 -0.000) 2.106 3.662 ( 1.061 -0.000 -0.000) 1.061 4.337 ( 3.190 -0.000 -0.000) 3.190 5.139 ( -1.394 0.000 0.000) 1.394 10.231 ( -2.432 0.000 0.000) 2.432 10.385 ( 0.424 -0.000 -0.000) 0.424 12.070 ( -0.384 0.000 0.000) 0.384 22.473 ( -1.624 0.000 0.000) 1.624 23.008 ( 0.680 -0.000 -0.000) 0.680 23.740 ( 2.172 -0.000 -0.000) 2.172 ======================= Grid point 133 (37/146) ======================= q-point: ( 0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -0.000 0.000 20.018) 20.018 0.705 ( -0.000 0.000 20.018) 20.018 1.126 ( -0.000 0.000 32.623) 32.623 3.084 ( 0.000 -0.000 -6.572) 6.572 3.343 ( -0.000 0.000 0.605) 0.605 3.343 ( -0.000 -0.000 0.605) 0.605 3.891 ( 0.000 -0.000 -4.832) 4.832 4.944 ( 0.000 -0.000 -4.775) 4.775 4.944 ( 0.000 -0.000 -4.775) 4.775 9.883 ( -0.000 0.000 3.003) 3.003 9.883 ( -0.000 0.000 3.003) 3.003 12.690 ( 0.000 -0.000 -2.078) 2.078 22.114 ( -0.000 0.000 4.089) 4.089 22.114 ( -0.000 0.000 4.089) 4.089 23.520 ( -0.000 0.000 0.317) 0.317 ======================= Grid point 134 (38/146) ======================= q-point: ( 0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 1.404 0.811 17.051) 17.128 1.086 ( 9.755 5.632 16.981) 20.377 1.659 ( 15.356 8.866 27.096) 32.382 3.012 ( 1.259 0.727 -8.377) 8.502 3.257 ( -4.709 -2.719 -0.424) 5.455 3.276 ( -10.314 -5.955 5.414) 13.082 3.865 ( 3.302 1.906 -8.458) 9.277 4.955 ( 8.773 5.065 -8.289) 13.089 4.956 ( 3.169 1.830 -4.820) 6.052 9.922 ( 0.127 0.073 3.633) 3.636 9.958 ( 3.233 1.867 2.150) 4.308 12.520 ( -11.638 -6.719 2.529) 13.675 22.112 ( -2.224 -1.284 3.844) 4.623 22.437 ( 18.217 10.518 -3.233) 21.283 23.597 ( 7.340 4.237 -1.937) 8.694 ======================= Grid point 135 (39/146) ======================= q-point: ( 0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 7.665 4.425 12.577) 15.379 1.459 ( 10.012 5.781 13.565) 17.824 2.260 ( 16.462 9.504 20.526) 27.976 2.951 ( 2.180 1.259 -9.239) 9.575 3.103 ( -11.931 -6.888 5.043) 14.670 3.155 ( -4.461 -2.576 -0.405) 5.167 3.822 ( 2.007 1.158 -8.676) 8.980 4.962 ( 2.751 1.588 -5.192) 6.087 5.058 ( 9.609 5.548 -8.041) 13.702 9.964 ( -0.102 -0.059 3.796) 3.797 10.045 ( 3.095 1.787 1.779) 3.992 12.340 ( -9.186 -5.303 3.385) 11.134 22.106 ( -2.355 -1.360 3.497) 4.430 22.670 ( 8.904 5.140 -3.167) 10.758 23.739 ( 9.080 5.242 -3.843) 11.167 ======================= Grid point 136 (40/146) ======================= q-point: ( 0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 11.125 6.423 9.304) 15.861 1.784 ( 8.494 4.904 10.296) 14.220 2.696 ( 2.244 1.296 11.215) 11.511 2.883 ( 0.598 0.345 -8.573) 8.601 2.963 ( -1.519 -0.877 5.923) 6.177 3.088 ( -1.367 -0.789 -0.097) 1.581 3.759 ( 0.327 0.189 -6.940) 6.951 4.953 ( 2.339 1.350 -5.531) 6.155 5.152 ( 7.807 4.508 -7.448) 11.694 9.998 ( -0.635 -0.367 3.485) 3.561 10.121 ( 2.440 1.409 1.812) 3.350 12.215 ( -6.481 -3.742 2.420) 7.865 22.096 ( -2.382 -1.375 3.405) 4.377 22.771 ( 3.869 2.234 -0.530) 4.499 23.863 ( 7.083 4.090 -3.692) 8.974 ======================= Grid point 137 (41/146) ======================= q-point: ( 0.45 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 12.210 7.050 7.226) 15.843 2.008 ( 3.548 2.048 6.198) 7.429 2.560 ( -13.901 -8.026 1.974) 16.172 2.801 ( 0.309 0.178 -5.786) 5.796 3.095 ( 1.623 0.937 0.060) 1.875 3.189 ( 7.154 4.130 6.244) 10.355 3.694 ( 0.019 0.011 -3.846) 3.846 4.939 ( 2.429 1.402 -5.471) 6.148 5.202 ( 5.391 3.112 -8.060) 10.184 10.013 ( -1.339 -0.773 2.807) 3.205 10.182 ( 1.481 0.855 1.896) 2.553 12.125 ( -4.457 -2.573 1.361) 5.324 22.089 ( -2.099 -1.212 3.769) 4.481 22.838 ( 2.110 1.218 2.048) 3.182 23.950 ( 5.000 2.887 -2.436) 6.267 ======================= Grid point 138 (42/146) ======================= q-point: (-0.45 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( -5.503 -3.177 -0.431) 6.369 2.071 ( 10.293 5.943 6.355) 13.478 2.270 ( -14.893 -8.598 -0.599) 17.207 2.812 ( 4.376 2.527 -0.311) 5.063 3.140 ( 2.233 1.289 0.448) 2.617 3.243 ( -4.564 -2.635 -1.532) 5.488 3.727 ( 4.867 2.810 1.013) 5.711 4.935 ( 2.940 1.698 -5.082) 6.112 5.193 ( 3.289 1.899 -9.048) 9.813 10.005 ( -2.032 -1.173 1.943) 3.046 10.223 ( 0.338 0.195 2.044) 2.081 12.060 ( -2.974 -1.717 0.337) 3.451 22.096 ( -1.710 -0.987 4.371) 4.796 22.907 ( 1.466 0.846 3.820) 4.178 24.022 ( 3.973 2.294 -0.692) 4.640 ======================= Grid point 139 (43/146) ======================= q-point: (-0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -11.857 -6.846 -5.253) 14.665 1.933 ( -17.516 -10.113 0.514) 20.233 2.308 ( 6.722 3.881 1.844) 7.978 2.944 ( 5.842 3.373 3.703) 7.695 3.041 ( -10.954 -6.324 -2.492) 12.892 3.187 ( 1.763 1.018 0.600) 2.122 3.856 ( 6.160 3.556 0.104) 7.114 4.944 ( 3.254 1.878 -4.824) 6.114 5.148 ( 2.363 1.364 -8.620) 9.042 9.975 ( -2.502 -1.445 1.127) 3.101 10.242 ( -0.765 -0.442 2.263) 2.430 12.008 ( -2.019 -1.166 -0.761) 2.452 22.114 ( -1.623 -0.937 4.766) 5.121 22.979 ( 1.086 0.627 4.309) 4.488 24.099 ( 3.528 2.037 0.854) 4.163 ======================= Grid point 140 (44/146) ======================= q-point: (-0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -15.280 -8.822 -7.219) 19.064 1.566 ( -18.524 -10.695 -0.571) 21.397 2.288 ( -10.714 -6.186 -2.757) 12.675 2.867 ( -3.577 -2.065 3.122) 5.178 3.103 ( 4.591 2.651 4.638) 7.043 3.225 ( 1.181 0.682 1.003) 1.693 3.961 ( 5.928 3.422 -3.850) 7.853 4.955 ( 3.007 1.736 -4.962) 6.056 5.118 ( 2.771 1.600 -5.434) 6.306 9.932 ( -2.565 -1.481 0.611) 3.024 10.243 ( -1.580 -0.912 2.220) 2.873 11.959 ( -1.580 -0.912 -1.540) 2.388 22.130 ( -1.994 -1.151 4.717) 5.249 23.042 ( 0.811 0.468 3.466) 3.590 24.180 ( 3.217 1.857 1.152) 3.889 ======================= Grid point 141 (45/146) ======================= q-point: (-0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -17.191 -9.925 -6.732) 20.961 1.169 ( -19.019 -10.981 -1.937) 22.046 1.887 ( -24.532 -14.164 1.388) 28.361 2.915 ( 1.432 0.827 5.053) 5.317 3.198 ( 1.329 0.767 0.437) 1.596 3.281 ( 1.761 1.017 4.473) 4.914 4.010 ( 5.770 3.331 -8.574) 10.858 4.954 ( 2.538 1.465 -5.249) 6.011 5.148 ( 3.433 1.982 -0.655) 4.017 9.890 ( -2.151 -1.242 0.605) 2.556 10.225 ( -1.980 -1.143 0.799) 2.422 11.915 ( -1.343 -0.776 -0.089) 1.554 22.135 ( -2.531 -1.461 4.398) 5.281 23.083 ( 0.541 0.312 1.021) 1.197 24.243 ( 2.966 1.713 -2.371) 4.166 ======================= Grid point 142 (46/146) ======================= q-point: (-0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -16.769 -9.682 -0.802) 19.380 0.757 ( -18.716 -10.806 -1.043) 21.637 1.424 ( -28.027 -16.182 15.271) 35.786 2.997 ( 1.125 0.650 5.173) 5.334 3.195 ( -0.189 -0.109 -2.113) 2.124 3.358 ( 0.374 0.216 4.322) 4.343 4.011 ( 5.382 3.107 -11.407) 12.990 4.945 ( 2.396 1.383 -5.297) 5.976 5.222 ( 2.261 1.306 1.371) 2.949 9.862 ( -1.393 -0.804 1.155) 1.980 10.161 ( -3.309 -1.910 -4.320) 5.768 11.949 ( 2.145 1.238 9.194) 9.521 22.127 ( -2.783 -1.607 4.159) 5.256 23.064 ( -1.291 -0.745 -5.817) 6.005 24.177 ( -2.306 -1.331 -17.402) 17.604 ======================= Grid point 145 (47/146) ======================= q-point: ( 0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -0.000 -1.550 16.617) 16.689 1.193 ( -0.000 1.507 16.985) 17.052 1.984 ( -0.000 17.764 25.386) 30.984 2.906 ( 0.000 1.496 -10.311) 10.418 3.226 ( -0.000 -7.488 1.810) 7.703 3.453 ( 0.000 4.590 1.655) 4.879 3.710 ( 0.000 -6.575 -6.597) 9.313 4.714 ( 0.000 -5.349 -8.055) 9.669 4.998 ( 0.000 13.011 -7.009) 14.779 9.971 ( -0.000 0.489 4.348) 4.376 9.989 ( -0.000 2.681 3.420) 4.345 12.529 ( -0.000 -10.149 -0.184) 10.151 22.307 ( 0.000 11.178 -1.015) 11.224 22.308 ( -0.000 4.872 7.028) 8.551 23.570 ( 0.000 4.244 -0.614) 4.289 ======================= Grid point 146 (48/146) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 2.372 1.257 13.131) 13.403 1.466 ( 10.010 0.193 13.313) 16.657 2.444 ( 5.613 16.708 19.929) 26.605 2.819 ( 1.983 2.582 -10.975) 11.448 3.167 ( -3.064 -5.532 2.254) 6.714 3.333 ( -14.231 -2.933 1.772) 14.638 3.675 ( 5.870 -1.369 -6.270) 8.698 4.676 ( 11.570 -5.934 -8.226) 15.386 5.030 ( 0.527 11.988 -7.585) 14.196 10.019 ( -0.695 0.528 4.466) 4.551 10.064 ( 1.266 2.693 3.386) 4.508 12.405 ( -4.445 -8.294 0.474) 9.421 22.257 ( -8.283 5.389 3.596) 10.516 22.568 ( 9.514 5.810 1.771) 11.287 23.641 ( 5.257 4.295 -1.460) 6.944 ======================= Grid point 147 (49/146) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 7.724 3.382 9.305) 12.557 1.761 ( 11.620 0.165 9.215) 14.831 2.737 ( 2.092 1.916 -6.937) 7.494 2.861 ( 3.266 10.723 8.881) 14.301 3.071 ( -8.300 -5.601 3.133) 10.491 3.142 ( -5.315 -1.297 2.087) 5.856 3.672 ( 2.320 0.395 -4.797) 5.343 4.727 ( 12.350 -5.358 -8.038) 15.679 5.058 ( 1.901 9.453 -7.786) 12.394 10.055 ( -1.345 0.133 4.157) 4.371 10.143 ( 1.102 2.658 3.148) 4.265 12.277 ( -4.743 -5.908 0.650) 7.604 22.224 ( -6.662 3.555 3.901) 8.499 22.736 ( 4.944 3.010 2.365) 6.253 23.752 ( 6.963 3.474 -2.185) 8.083 ======================= Grid point 148 (50/146) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 11.153 3.349 5.634) 12.937 2.013 ( 8.693 1.140 6.001) 10.625 2.664 ( -1.302 -2.792 -5.773) 6.544 2.790 ( -12.845 -2.612 1.207) 13.163 3.057 ( 2.209 -3.237 1.104) 4.072 3.250 ( 2.869 9.441 5.605) 11.348 3.654 ( 0.664 0.307 -2.136) 2.257 4.767 ( 9.526 -3.266 -7.877) 12.785 5.075 ( 2.628 5.994 -8.076) 10.395 10.070 ( -2.136 -0.479 3.495) 4.124 10.211 ( 0.440 2.402 2.883) 3.779 12.173 ( -3.990 -4.055 0.449) 5.706 22.204 ( -5.328 2.449 4.420) 7.343 22.845 ( 2.681 1.848 3.571) 4.833 23.857 ( 6.468 2.292 -1.951) 7.134 ======================= Grid point 149 (51/146) ======================= q-point: (-0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 8.895 -2.542 0.766) 9.283 2.145 ( -0.076 5.055 1.209) 5.198 2.470 ( -14.822 -7.058 3.829) 16.857 2.714 ( 5.407 0.520 -1.791) 5.720 3.077 ( 3.138 -3.757 0.043) 4.895 3.342 ( -4.657 5.646 0.410) 7.331 3.683 ( 3.745 1.513 0.290) 4.049 4.794 ( 7.706 -0.971 -7.256) 10.629 5.060 ( 2.072 3.203 -8.200) 9.044 10.058 ( -2.861 -1.168 2.646) 4.068 10.261 ( -0.440 1.872 2.658) 3.281 12.092 ( -3.197 -2.715 0.081) 4.195 22.203 ( -4.175 1.647 5.099) 6.793 22.935 ( 1.766 1.482 3.988) 4.606 23.951 ( 5.920 1.476 -1.039) 6.189 ======================= Grid point 150 (52/146) ======================= q-point: (-0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -7.529 -7.280 -3.572) 11.065 2.077 ( -11.754 -3.405 -4.580) 13.067 2.361 ( -2.244 3.064 8.056) 8.906 2.851 ( 9.057 -1.680 2.502) 9.545 3.057 ( 0.019 -5.181 -1.487) 5.391 3.289 ( -7.076 6.060 1.368) 9.417 3.763 ( 5.804 1.081 -2.799) 6.533 4.828 ( 6.395 1.283 -6.292) 9.063 5.025 ( 2.029 1.486 -6.738) 7.192 10.023 ( -3.289 -1.736 1.852) 4.155 10.289 ( -1.339 1.116 2.383) 2.952 12.026 ( -2.675 -1.794 -0.318) 3.236 22.215 ( -3.488 0.727 5.517) 6.567 23.011 ( 1.248 1.237 3.166) 3.621 24.042 ( 5.620 1.041 -0.550) 5.742 ======================= Grid point 151 (53/146) ======================= q-point: (-0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -15.270 -5.924 -3.753) 16.804 1.750 ( -17.998 -5.782 -3.526) 19.230 2.416 ( -6.882 -0.411 4.753) 8.374 2.865 ( -0.685 -10.191 3.491) 10.794 3.091 ( 6.159 2.645 -0.173) 6.705 3.301 ( -3.225 7.151 3.666) 8.658 3.804 ( 6.648 0.396 -7.823) 10.274 4.865 ( 4.031 3.623 -5.726) 7.884 5.021 ( 3.946 0.356 -2.665) 4.775 9.973 ( -3.248 -1.964 1.362) 4.033 10.291 ( -2.161 0.230 1.618) 2.710 11.972 ( -2.288 -1.139 -0.138) 2.559 22.226 ( -3.333 -0.598 5.413) 6.384 23.061 ( 0.875 0.783 1.219) 1.693 24.121 ( 5.012 0.928 -1.845) 5.421 ======================= Grid point 152 (54/146) ======================= q-point: (-0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( -19.241 -1.897 -1.263) 19.375 1.367 ( -20.147 -5.118 -3.580) 21.093 2.215 ( -21.392 -7.510 9.148) 24.448 2.888 ( 5.472 -6.318 4.869) 9.673 3.166 ( 2.927 1.134 -2.216) 3.843 3.362 ( -1.642 3.607 2.981) 4.959 3.823 ( 6.979 4.269 -9.763) 12.738 4.882 ( 1.903 4.827 -5.850) 7.819 5.097 ( 5.464 0.466 2.031) 5.848 9.925 ( -2.689 -1.737 1.367) 3.481 10.258 ( -3.097 -0.666 -0.383) 3.191 11.945 ( -1.146 -0.420 2.094) 2.424 22.219 ( -3.302 -2.464 4.905) 6.406 23.072 ( 0.339 -0.080 -2.047) 2.077 24.153 ( 2.980 1.227 -6.259) 7.040 ======================= Grid point 153 (55/146) ======================= q-point: (-0.09 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -20.521 3.247 2.063) 20.879 1.018 ( -18.832 0.077 4.221) 19.299 1.929 ( -25.571 -7.445 17.932) 32.107 2.975 ( 5.424 -5.540 4.438) 8.933 3.163 ( 0.371 0.595 -3.845) 3.908 3.350 ( 0.795 -5.573 -1.420) 5.806 3.885 ( 4.277 10.798 -7.814) 13.998 4.889 ( 1.132 6.560 -5.569) 8.679 5.208 ( 3.543 0.203 2.879) 4.570 9.896 ( -1.762 -1.147 1.899) 2.833 10.168 ( -4.900 -1.326 -3.297) 6.053 12.008 ( 3.568 0.790 7.563) 8.400 22.190 ( -2.809 -5.070 4.221) 7.171 23.005 ( -2.299 -1.150 -7.827) 8.238 24.058 ( -4.158 1.768 -13.247) 13.996 ======================= Grid point 157 (56/146) ======================= q-point: ( 0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -0.000 -2.149 7.945) 8.231 1.530 ( -0.000 -0.597 12.960) 12.974 2.709 ( 0.000 4.187 -10.799) 11.582 2.757 ( -0.000 16.360 14.793) 22.057 3.179 ( -0.000 -4.095 3.280) 5.247 3.436 ( -0.000 -9.582 -3.648) 10.253 3.547 ( 0.000 2.920 0.269) 2.932 4.448 ( 0.000 -3.956 -7.217) 8.230 5.040 ( 0.000 10.393 -7.780) 12.983 10.084 ( -0.000 0.757 4.619) 4.681 10.119 ( -0.000 2.958 3.745) 4.772 12.360 ( -0.000 -8.146 -0.491) 8.160 22.421 ( 0.000 5.428 -1.385) 5.602 22.572 ( -0.000 5.549 7.859) 9.620 23.624 ( 0.000 3.582 -0.737) 3.657 ======================= Grid point 158 (57/146) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 8.043 -2.725 2.450) 8.839 1.704 ( 6.330 -1.293 10.009) 11.913 2.650 ( 0.703 5.404 -8.745) 10.304 2.991 ( 1.228 4.637 4.050) 6.278 3.189 ( -3.927 1.271 3.693) 5.539 3.251 ( -7.885 -4.628 4.181) 10.054 3.599 ( 3.221 1.123 -1.877) 3.893 4.428 ( 9.129 -3.031 -5.901) 11.285 5.042 ( 0.225 8.777 -7.325) 11.434 10.128 ( -1.433 0.560 4.219) 4.490 10.193 ( 0.657 2.947 3.623) 4.716 12.271 ( -1.940 -6.507 -0.585) 6.815 22.394 ( -5.792 3.619 1.169) 6.929 22.740 ( 3.712 4.170 5.654) 7.946 23.678 ( 3.977 2.936 -0.880) 5.021 ======================= Grid point 159 (58/146) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 13.853 -2.015 -1.092) 14.041 1.916 ( 10.230 -1.079 7.245) 12.582 2.611 ( -1.204 4.264 -6.355) 7.747 2.966 ( -6.040 -5.742 -0.663) 8.360 3.036 ( -6.318 -3.826 2.695) 7.862 3.362 ( 0.831 9.125 4.533) 10.222 3.629 ( 1.713 0.523 -0.385) 1.832 4.494 ( 10.317 -2.389 -5.829) 12.088 5.037 ( -0.026 6.979 -6.594) 9.601 10.143 ( -2.506 -0.132 3.504) 4.310 10.265 ( 0.251 2.747 3.240) 4.255 12.182 ( -2.371 -4.691 -0.512) 5.281 22.356 ( -5.361 2.409 2.872) 6.542 22.872 ( 2.276 2.831 4.664) 5.912 23.764 ( 5.604 1.947 -1.000) 6.016 ======================= Grid point 160 (59/146) ======================= q-point: (-0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 12.614 -2.380 -2.422) 13.063 2.135 ( 8.399 0.493 4.125) 9.370 2.549 ( -1.928 0.470 -2.730) 3.375 2.769 ( -11.105 -2.911 0.868) 11.513 3.006 ( 1.682 -4.022 0.924) 4.457 3.452 ( -1.798 6.361 0.150) 6.612 3.657 ( 1.299 0.401 0.430) 1.426 4.566 ( 9.549 -1.066 -5.427) 11.035 5.015 ( -0.772 5.258 -5.918) 7.954 10.127 ( -3.374 -1.024 2.629) 4.399 10.318 ( -0.505 2.156 2.786) 3.559 12.107 ( -2.322 -3.113 -0.477) 3.913 22.338 ( -4.364 1.315 4.169) 6.177 22.968 ( 1.516 2.088 3.473) 4.326 23.857 ( 6.080 0.995 -0.788) 6.211 ======================= Grid point 161 (60/146) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 2.808 -3.816 -2.270) 5.254 2.172 ( -6.931 0.955 -2.474) 7.421 2.509 ( -4.203 -2.440 4.461) 6.597 2.718 ( 7.556 0.263 0.260) 7.565 3.002 ( 0.460 -3.865 0.574) 3.935 3.446 ( -4.691 4.726 0.839) 6.712 3.672 ( 1.705 0.005 -2.847) 3.318 4.654 ( 8.921 1.052 -3.828) 9.764 4.981 ( -0.888 3.933 -4.695) 6.189 10.083 ( -3.840 -1.801 1.850) 4.628 10.347 ( -1.371 1.162 2.213) 2.851 12.045 ( -2.260 -1.862 -0.435) 2.960 22.334 ( -3.688 -0.070 4.914) 6.145 23.031 ( 1.090 1.353 1.462) 2.271 23.947 ( 6.091 0.466 -1.004) 6.191 ======================= Grid point 162 (61/146) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -9.300 -2.457 -0.334) 9.625 1.941 ( -16.464 -0.677 -4.079) 16.975 2.519 ( 0.429 -0.899 3.947) 4.071 2.838 ( 2.058 -5.979 3.187) 7.080 2.991 ( 4.408 -0.175 -0.730) 4.471 3.440 ( -3.215 3.971 1.337) 5.281 3.656 ( 2.556 1.675 -5.010) 5.868 4.770 ( 7.033 4.392 -2.319) 8.610 4.967 ( 1.081 2.216 -1.970) 3.156 10.024 ( -3.733 -2.168 1.409) 4.541 10.343 ( -2.351 -0.076 1.216) 2.648 11.997 ( -2.000 -0.898 0.067) 2.193 22.325 ( -3.567 -2.098 4.878) 6.397 23.054 ( 0.746 0.264 -1.265) 1.492 24.022 ( 5.297 0.693 -2.451) 5.878 ======================= Grid point 163 (62/146) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( -15.193 2.345 3.208) 15.704 1.611 ( -19.846 0.179 -3.494) 20.152 2.519 ( -7.955 -3.423 7.110) 11.205 2.809 ( 1.003 -7.548 5.387) 9.327 3.077 ( 5.977 1.346 -3.342) 6.979 3.387 ( -2.848 -2.365 -4.389) 5.742 3.725 ( 5.021 8.289 -1.749) 9.848 4.862 ( 1.417 8.561 -3.749) 9.453 5.038 ( 6.227 0.160 3.125) 6.969 9.969 ( -3.020 -1.973 1.465) 3.894 10.297 ( -3.598 -1.178 -0.433) 3.811 11.979 ( -0.672 -0.154 1.783) 1.912 22.290 ( -3.651 -4.907 4.091) 7.358 23.027 ( 0.149 -0.873 -4.450) 4.537 24.057 ( 2.914 1.881 -5.097) 6.165 ======================= Grid point 164 (63/146) ======================= q-point: (-0.09 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -19.731 3.555 0.694) 20.061 1.392 ( -15.047 7.405 8.062) 18.608 2.407 ( -16.640 -3.340 14.569) 22.367 2.864 ( 6.255 -6.626 3.688) 9.830 3.103 ( 2.217 0.578 -4.710) 5.238 3.253 ( -1.742 -4.815 -5.755) 7.703 3.852 ( 4.340 8.420 -3.794) 10.204 4.904 ( -0.200 9.821 -3.997) 10.605 5.182 ( 5.082 0.865 3.657) 6.321 9.935 ( -1.885 -1.328 2.024) 3.069 10.205 ( -4.990 -1.451 -1.877) 5.525 12.028 ( 2.957 0.120 4.635) 5.500 22.218 ( -3.347 -7.897 2.807) 9.025 22.943 ( -1.672 -0.759 -7.181) 7.412 24.019 ( -2.094 3.666 -7.674) 8.759 ======================= Grid point 169 (64/146) ======================= q-point: ( 0.36 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.000 -7.449 -4.588) 8.749 1.765 ( -0.000 -0.927 9.758) 9.802 2.621 ( 0.000 7.357 -6.270) 9.666 2.987 ( -0.000 -5.403 -0.929) 5.482 3.236 ( 0.000 -0.932 -0.391) 1.011 3.398 ( -0.000 3.965 8.655) 9.520 3.551 ( 0.000 0.680 -2.535) 2.625 4.302 ( 0.000 -0.215 -2.402) 2.412 5.040 ( 0.000 8.059 -6.198) 10.167 10.191 ( -0.000 0.515 3.727) 3.762 10.253 ( -0.000 2.796 3.543) 4.514 12.221 ( -0.000 -5.728 -1.033) 5.820 22.462 ( 0.000 1.475 0.094) 1.478 22.823 ( -0.000 4.445 6.177) 7.610 23.666 ( 0.000 2.545 -0.256) 2.558 ======================= Grid point 170 (65/146) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 14.504 -6.886 -5.819) 17.077 1.887 ( 4.163 -0.964 7.805) 8.899 2.621 ( -1.109 6.870 -4.654) 8.371 2.911 ( 0.156 -7.314 -1.443) 7.457 3.162 ( -7.560 -2.946 1.110) 8.190 3.473 ( -1.619 5.906 1.148) 6.230 3.590 ( 4.107 0.911 0.452) 4.232 4.327 ( 4.748 0.298 -1.401) 4.959 5.042 ( -0.637 7.154 -5.008) 8.756 10.214 ( -1.984 -0.035 2.921) 3.531 10.318 ( 0.413 2.272 3.106) 3.870 12.157 ( -0.864 -4.307 -1.022) 4.510 22.455 ( -2.588 0.511 1.726) 3.153 22.925 ( 1.002 3.062 4.252) 5.335 23.708 ( 2.932 1.857 -0.177) 3.475 ======================= Grid point 171 (66/146) ======================= q-point: (-0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 19.693 -3.306 -2.430) 20.116 2.044 ( 8.143 -1.381 4.962) 9.635 2.583 ( -4.008 3.490 -3.285) 6.248 2.840 ( -1.881 -3.547 -2.098) 4.530 3.023 ( -6.775 -3.513 1.967) 7.881 3.508 ( 0.019 4.460 -1.005) 4.572 3.650 ( 1.462 0.858 0.386) 1.738 4.402 ( 6.469 0.486 -1.263) 6.609 5.030 ( -1.750 6.017 -4.368) 7.639 10.196 ( -3.312 -0.944 2.007) 3.986 10.369 ( -0.038 1.381 2.506) 2.861 12.099 ( -1.204 -2.760 -0.868) 3.133 22.441 ( -3.045 -0.280 3.452) 4.612 22.997 ( 1.038 1.748 1.966) 2.828 23.776 ( 4.535 0.956 -0.241) 4.641 ======================= Grid point 172 (67/146) ======================= q-point: (-0.36 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 12.515 -0.546 0.856) 12.556 2.188 ( 5.378 -1.448 0.895) 5.641 2.524 ( -1.129 0.296 -0.626) 1.324 2.712 ( -6.789 -1.114 -2.467) 7.309 2.980 ( 0.504 -2.352 1.532) 2.851 3.526 ( -1.217 2.919 0.028) 3.162 3.653 ( -0.940 0.774 -1.332) 1.805 4.513 ( 8.129 1.633 -0.016) 8.291 5.001 ( -2.253 5.142 -3.732) 6.742 10.145 ( -3.988 -1.794 1.219) 4.539 10.393 ( -0.846 0.105 1.815) 2.005 12.052 ( -1.444 -1.381 -0.690) 2.114 22.431 ( -3.226 -1.606 4.546) 5.800 23.029 ( 0.874 0.441 -0.769) 1.244 23.854 ( 5.239 0.503 -0.600) 5.297 ======================= Grid point 173 (68/146) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 0.423 1.033 2.641) 2.867 2.131 ( -10.722 1.319 -2.395) 11.065 2.513 ( -0.598 -3.699 0.750) 3.821 2.690 ( 9.346 -0.794 -2.270) 9.651 2.986 ( -0.263 -1.435 1.823) 2.335 3.507 ( -4.005 0.084 -0.261) 4.015 3.642 ( 0.419 3.531 -0.880) 3.663 4.682 ( 9.132 4.113 2.012) 10.215 4.978 ( -1.553 4.513 -2.541) 5.407 10.076 ( -3.913 -2.235 0.799) 4.576 10.383 ( -1.897 -1.311 0.908) 2.478 12.016 ( -1.441 -0.354 -0.272) 1.508 22.406 ( -3.813 -3.931 4.562) 7.128 23.013 ( 0.630 -0.886 -3.648) 3.807 23.928 ( 4.956 1.060 -1.451) 5.272 ======================= Grid point 174 (69/146) ======================= q-point: (-0.18 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -8.370 3.335 3.737) 9.754 1.897 ( -17.748 3.842 -1.225) 18.201 2.508 ( 4.204 -4.918 0.257) 6.475 2.787 ( 6.131 -4.622 -0.153) 7.680 3.007 ( 0.982 1.792 1.387) 2.470 3.400 ( -7.003 -1.870 -1.550) 7.413 3.712 ( 3.880 4.867 -0.641) 6.257 4.888 ( 5.205 9.415 1.108) 10.815 4.993 ( 2.835 1.828 1.014) 3.523 10.012 ( -3.090 -2.099 0.898) 3.842 10.331 ( -3.181 -2.331 -0.216) 3.950 12.002 ( -0.510 0.171 0.777) 0.944 22.338 ( -4.478 -7.170 3.260) 9.061 22.958 ( 0.268 -1.263 -5.496) 5.645 23.986 ( 3.312 2.420 -2.666) 4.892 ======================= Grid point 175 (70/146) ======================= q-point: (-0.09 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -16.349 4.999 0.577) 17.106 1.757 ( -12.474 7.266 7.679) 16.351 2.544 ( 5.045 -6.911 2.753) 8.989 2.820 ( 2.550 -2.638 1.795) 4.085 3.050 ( -0.137 2.527 0.013) 2.531 3.243 ( -7.934 -2.693 -1.645) 8.539 3.796 ( 4.462 3.486 -3.605) 6.712 4.960 ( -1.018 8.322 -3.022) 8.912 5.156 ( 6.461 3.946 3.956) 8.542 9.971 ( -1.753 -1.499 1.527) 2.766 10.245 ( -4.252 -2.247 -0.886) 4.890 12.029 ( 1.941 -0.035 2.351) 3.049 22.221 ( -4.178 -9.355 1.481) 10.352 22.887 ( -0.665 -0.210 -5.149) 5.196 24.004 ( 0.053 3.705 -3.930) 5.401 ======================= Grid point 181 (71/146) ======================= q-point: ( 0.45 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 0.000 -6.887 -3.217) 7.601 1.922 ( -0.000 -1.858 5.889) 6.175 2.648 ( 0.000 7.301 -3.828) 8.244 2.827 ( -0.000 -7.311 -1.120) 7.396 3.218 ( -0.000 -2.122 1.184) 2.430 3.495 ( 0.000 1.133 -3.166) 3.363 3.589 ( 0.000 3.861 1.507) 4.145 4.301 ( -0.000 0.930 0.622) 1.119 5.061 ( 0.000 6.708 -3.953) 7.786 10.257 ( -0.000 -0.421 1.985) 2.029 10.362 ( -0.000 1.308 2.622) 2.931 12.117 ( -0.000 -3.194 -1.077) 3.370 22.494 ( -0.000 -0.661 2.445) 2.533 22.978 ( -0.000 1.860 2.347) 2.995 23.702 ( 0.000 1.551 0.190) 1.562 ======================= Grid point 182 (72/146) ======================= q-point: (-0.45 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 17.419 -2.284 3.773) 17.969 1.978 ( 3.816 -3.279 2.832) 5.774 2.641 ( -3.345 4.050 -2.700) 5.906 2.783 ( 2.061 -2.527 -1.253) 3.493 3.138 ( -8.192 -2.491 0.986) 8.619 3.504 ( 2.442 2.506 -1.863) 3.964 3.637 ( 1.452 2.001 -0.273) 2.487 4.338 ( 2.888 0.547 0.910) 3.077 5.064 ( -1.327 5.832 -3.711) 7.039 10.248 ( -2.272 -1.207 0.999) 2.760 10.397 ( 0.373 0.018 1.917) 1.953 12.081 ( -0.435 -1.762 -0.926) 2.037 22.508 ( -1.493 -1.340 3.951) 4.432 23.005 ( 0.533 0.315 -0.133) 0.634 23.733 ( 2.206 0.888 0.266) 2.393 ======================= Grid point 183 (73/146) ======================= q-point: (-0.36 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 18.864 1.133 6.692) 20.048 2.045 ( 7.894 -4.902 -0.217) 9.295 2.579 ( -4.636 2.016 -0.865) 5.129 2.772 ( -2.933 1.944 -2.892) 4.554 3.004 ( -5.573 -2.564 1.364) 6.284 3.547 ( 1.364 2.312 -0.208) 2.692 3.652 ( 0.257 0.637 -1.624) 1.763 4.428 ( 6.363 1.131 1.950) 6.750 5.045 ( -2.182 5.379 -3.382) 6.718 10.195 ( -3.502 -2.029 0.171) 4.051 10.411 ( -0.039 -1.464 1.197) 1.891 12.052 ( -0.802 -0.409 -0.792) 1.199 22.511 ( -2.752 -2.569 5.124) 6.359 22.994 ( 0.595 -1.131 -2.930) 3.197 23.788 ( 3.696 0.575 0.233) 3.748 ======================= Grid point 184 (74/146) ======================= q-point: (-0.27 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 9.476 1.548 5.192) 10.916 2.125 ( 8.248 -3.974 -1.761) 9.323 2.525 ( -4.436 0.094 -0.006) 4.437 2.649 ( -7.038 2.716 -3.220) 8.203 2.983 ( 1.013 -0.917 1.496) 2.026 3.560 ( -1.937 0.121 0.142) 1.946 3.641 ( 0.881 1.064 -1.503) 2.042 4.605 ( 9.835 3.326 4.002) 11.127 5.026 ( -2.172 5.708 -2.593) 6.635 10.117 ( -3.652 -2.477 -0.276) 4.421 10.394 ( -0.936 -2.867 0.511) 3.059 12.031 ( -1.063 0.520 -0.632) 1.341 22.480 ( -4.501 -5.261 4.857) 8.457 22.942 ( 0.586 -1.857 -5.036) 5.399 23.860 ( 4.338 1.243 0.098) 4.513 ======================= Grid point 185 (75/146) ======================= q-point: (-0.18 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 1.145 0.446 2.822) 3.078 2.128 ( -5.861 2.663 -1.240) 6.556 2.418 ( -1.730 -4.443 -1.932) 5.144 2.643 ( 4.024 0.809 -0.540) 4.140 3.022 ( 1.757 1.524 1.202) 2.618 3.496 ( -5.582 -1.853 0.840) 5.941 3.668 ( 3.089 1.222 -1.550) 3.666 4.859 ( 10.599 5.136 5.120) 12.842 5.025 ( -1.487 6.913 -1.970) 7.340 10.042 ( -2.837 -2.359 -0.160) 3.693 10.344 ( -2.078 -3.667 -0.095) 4.216 12.017 ( -0.681 0.771 -0.170) 1.042 22.378 ( -5.917 -8.857 2.375) 10.913 22.884 ( 0.641 -0.940 -4.355) 4.501 23.938 ( 3.615 2.441 -0.349) 4.376 ======================= Grid point 186 (76/146) ======================= q-point: (-0.09 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -7.973 3.488 0.226) 8.706 2.049 ( -8.623 3.619 4.903) 10.559 2.382 ( 5.478 -7.304 -1.212) 9.210 2.715 ( 5.839 0.799 -1.522) 6.087 3.080 ( 1.303 3.452 0.028) 3.690 3.383 ( -8.596 -3.306 2.752) 9.612 3.710 ( 3.672 1.005 -2.690) 4.661 4.997 ( -0.184 3.442 -1.506) 3.762 5.147 ( 6.566 8.764 2.037) 11.139 9.993 ( -1.366 -1.772 0.567) 2.308 10.271 ( -2.950 -3.266 -0.250) 4.408 12.025 ( 0.844 0.253 0.699) 1.125 22.218 ( -5.151 -9.792 0.457) 11.074 22.852 ( -0.001 0.217 -1.905) 1.917 23.995 ( 1.346 3.276 -1.216) 3.744 ======================= Grid point 193 (77/146) ======================= q-point: (-0.45 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -0.000 0.417 11.756) 11.764 1.926 ( -0.000 -5.561 0.017) 5.561 2.691 ( 0.000 5.433 -2.435) 5.954 2.730 ( -0.000 -1.763 0.402) 1.808 3.207 ( -0.000 -2.165 1.183) 2.467 3.471 ( 0.000 3.332 -2.342) 4.072 3.635 ( 0.000 0.804 -0.967) 1.258 4.330 ( -0.000 -0.212 1.256) 1.274 5.082 ( 0.000 5.301 -3.648) 6.435 10.258 ( -0.000 -1.827 -0.119) 1.831 10.403 ( -0.000 -1.573 1.185) 1.970 12.064 ( 0.000 -0.426 -0.816) 0.920 22.556 ( -0.000 -1.827 5.229) 5.539 22.983 ( 0.000 -1.331 -2.339) 2.691 23.728 ( -0.000 0.403 0.647) 0.763 ======================= Grid point 194 (78/146) ======================= q-point: (-0.36 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 13.915 1.180 11.925) 18.364 1.885 ( 3.975 -7.363 -2.230) 8.659 2.667 ( -4.147 3.432 0.263) 5.389 2.775 ( 1.951 3.355 -0.522) 3.915 3.119 ( -8.660 -1.687 0.512) 8.837 3.522 ( 3.688 3.134 -1.066) 4.955 3.616 ( 0.732 -1.814 -2.730) 3.359 4.375 ( 4.234 0.063 2.219) 4.781 5.081 ( -1.109 5.366 -3.159) 6.325 10.214 ( -2.178 -2.537 -1.018) 3.495 10.396 ( 0.457 -3.099 0.500) 3.172 12.054 ( -0.415 0.842 -0.812) 1.241 22.587 ( -2.061 -2.790 6.353) 7.238 22.929 ( 0.246 -2.638 -4.577) 5.289 23.755 ( 2.046 0.067 1.080) 2.314 ======================= Grid point 195 (79/146) ======================= q-point: (-0.27 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 13.947 -0.958 6.251) 15.314 1.885 ( 9.797 -7.664 -3.111) 12.822 2.639 ( -6.191 3.731 1.691) 7.423 2.776 ( -6.227 5.394 -2.243) 8.539 3.003 ( -3.512 -1.401 1.847) 4.208 3.534 ( 1.014 -4.292 -3.605) 5.696 3.616 ( 2.426 1.985 -0.485) 3.172 4.527 ( 9.607 2.435 4.307) 10.806 5.080 ( -1.598 6.081 -2.317) 6.701 10.135 ( -2.936 -2.925 -1.500) 4.407 10.371 ( 0.137 -4.309 0.066) 4.312 12.046 ( -0.891 1.640 -0.976) 2.106 22.561 ( -5.504 -6.044 4.888) 9.524 22.858 ( 0.952 -2.191 -4.595) 5.179 23.817 ( 3.710 0.661 1.595) 4.092 ======================= Grid point 196 (80/146) ======================= q-point: (-0.18 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 8.238 -6.337 0.452) 10.403 1.993 ( 13.162 -4.337 -4.014) 14.428 2.524 ( -11.802 2.444 -0.802) 12.079 2.717 ( -6.010 5.202 2.088) 8.218 3.019 ( 1.712 1.035 1.406) 2.445 3.463 ( 2.335 -7.222 -4.090) 8.622 3.663 ( 0.241 2.689 1.531) 3.104 4.787 ( 11.892 4.588 5.372) 13.832 5.088 ( -1.492 7.227 -2.289) 7.727 10.051 ( -2.347 -2.743 -1.382) 3.866 10.327 ( -0.662 -4.824 -0.048) 4.870 12.034 ( -1.018 1.658 -1.047) 2.209 22.415 ( -7.423 -9.648 0.386) 12.180 22.835 ( 1.064 -0.527 -0.644) 1.351 23.908 ( 3.919 1.874 1.748) 4.682 ======================= Grid point 205 (81/146) ======================= q-point: (-0.36 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( -0.000 -1.280 10.940) 11.015 1.749 ( -0.000 -9.058 -3.467) 9.698 2.752 ( 0.000 4.044 1.331) 4.258 2.800 ( -0.000 5.887 2.431) 6.369 3.189 ( -0.000 -1.791 0.294) 1.815 3.499 ( 0.000 4.706 -2.069) 5.141 3.529 ( 0.000 -6.626 -5.199) 8.422 4.365 ( -0.000 -0.108 2.950) 2.952 5.107 ( 0.000 5.746 -2.402) 6.228 10.190 ( 0.000 -3.087 -2.023) 3.691 10.360 ( -0.000 -4.484 -0.012) 4.484 12.061 ( 0.000 2.041 -1.033) 2.287 22.660 ( -0.000 -2.826 7.752) 8.251 22.837 ( 0.000 -4.010 -6.157) 7.348 23.752 ( -0.000 -0.700 1.999) 2.118 ======================= Grid point 206 (82/146) ======================= q-point: (-0.27 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 10.359 -5.421 4.170) 12.413 1.657 ( 4.836 -9.695 -3.976) 11.541 2.795 ( -3.584 5.136 4.132) 7.503 2.873 ( -2.275 6.643 0.171) 7.024 3.099 ( -7.637 -1.375 0.532) 7.778 3.389 ( 1.358 -10.258 -6.636) 12.292 3.573 ( 5.537 3.797 -1.174) 6.816 4.465 ( 6.846 1.912 4.858) 8.610 5.130 ( -0.866 6.165 -1.699) 6.454 10.120 ( -1.701 -3.363 -2.527) 4.538 10.320 ( 0.626 -5.382 -0.161) 5.421 12.064 ( -0.632 2.808 -1.581) 3.284 22.638 ( -6.493 -6.347 0.623) 9.101 22.780 ( 2.846 -2.339 0.525) 3.721 23.794 ( 2.652 -0.686 3.138) 4.166 ======================= Grid point 207 (83/146) ======================= q-point: (-0.18 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 9.685 -11.695 -1.380) 15.247 1.681 ( 13.533 -6.449 -4.935) 15.783 2.721 ( -11.392 3.335 -3.403) 12.348 2.882 ( -5.034 3.950 3.560) 7.322 3.022 ( -0.988 -0.702 -0.403) 1.277 3.281 ( 3.579 -9.867 -2.718) 10.842 3.685 ( 3.957 4.349 1.442) 6.054 4.704 ( 11.786 4.656 5.575) 13.845 5.147 ( -1.517 6.308 -2.132) 6.829 10.035 ( -1.744 -3.080 -2.391) 4.272 10.281 ( 0.555 -5.593 0.168) 5.623 12.053 ( -1.208 2.744 -2.202) 3.720 22.436 ( -7.660 -8.769 -3.110) 12.051 22.831 ( 1.198 -1.328 4.586) 4.922 23.888 ( 4.262 0.446 4.007) 5.867 ======================= Grid point 217 (84/146) ======================= q-point: (-0.27 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -0.000 -9.934 -0.454) 9.944 1.477 ( -0.000 -11.732 -4.399) 12.530 2.911 ( -0.000 3.536 6.203) 7.140 2.915 ( 0.000 -0.731 -8.161) 8.193 3.175 ( -0.000 -3.324 -0.631) 3.384 3.243 ( -0.000 -2.570 1.757) 3.113 3.514 ( 0.000 3.210 -3.490) 4.742 4.490 ( -0.000 2.648 6.582) 7.094 5.174 ( 0.000 5.810 -1.410) 5.979 10.071 ( 0.000 -3.508 -3.061) 4.656 10.263 ( -0.000 -5.974 0.074) 5.974 12.075 ( 0.000 3.741 -2.634) 4.575 22.593 ( 0.000 -5.340 -7.837) 9.483 22.793 ( -0.000 -3.903 9.401) 10.179 23.804 ( -0.000 -1.989 5.064) 5.441 ======================= Grid point 218 (85/146) ======================= q-point: (-0.18 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 8.298 -13.997 -3.345) 16.613 1.377 ( 8.093 -11.337 -5.332) 14.915 2.681 ( -0.714 -13.509 -15.216) 20.360 3.011 ( -0.915 2.816 5.725) 6.445 3.056 ( -7.382 -0.288 -3.600) 8.218 3.264 ( -5.394 0.392 7.200) 9.005 3.635 ( 10.310 5.829 0.768) 11.869 4.660 ( 7.504 4.472 7.031) 11.214 5.195 ( -1.140 5.071 -2.060) 5.590 9.998 ( -0.961 -3.168 -2.896) 4.399 10.222 ( 0.917 -5.948 0.816) 6.073 12.066 ( -0.940 3.907 -3.919) 5.613 22.416 ( -5.094 -6.533 -6.293) 10.403 22.871 ( 0.752 -3.290 8.572) 9.212 23.880 ( 3.485 -1.910 7.020) 8.067 ======================= Grid point 229 (86/146) ======================= q-point: (-0.18 -0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -0.000 -16.117 -5.474) 17.022 1.137 ( -0.000 -16.152 -4.082) 16.660 2.314 ( 0.000 -22.673 -18.710) 29.396 3.080 ( 0.000 -0.189 -3.312) 3.317 3.097 ( -0.000 1.454 5.683) 5.866 3.454 ( 0.000 0.974 -4.831) 4.929 3.583 ( -0.000 9.371 12.725) 15.803 4.725 ( -0.000 4.286 7.976) 9.054 5.219 ( 0.000 3.833 -2.382) 4.513 9.947 ( 0.000 -2.847 -2.736) 3.949 10.176 ( -0.000 -5.873 1.991) 6.202 12.057 ( 0.000 4.661 -6.097) 7.674 22.329 ( 0.000 -5.028 -7.036) 8.648 22.935 ( -0.000 -4.154 9.639) 10.496 23.922 ( -0.000 -4.044 10.877) 11.604 ======================= Grid point 266 (87/146) ======================= q-point: ( 0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -0.000 0.000 14.990) 14.990 1.296 ( -0.000 0.000 14.990) 14.990 2.126 ( -0.000 0.000 26.544) 26.544 2.761 ( 0.000 -0.000 -12.691) 12.691 3.372 ( -0.000 0.000 1.075) 1.075 3.372 ( -0.000 0.000 1.075) 1.075 3.710 ( 0.000 -0.000 -4.794) 4.794 4.721 ( 0.000 -0.000 -8.212) 8.212 4.721 ( 0.000 -0.000 -8.212) 8.212 10.018 ( -0.000 0.000 4.856) 4.856 10.018 ( -0.000 0.000 4.856) 4.856 12.590 ( 0.000 -0.000 -3.845) 3.845 22.300 ( -0.000 0.000 6.818) 6.818 22.300 ( -0.000 0.000 6.818) 6.818 23.534 ( -0.000 0.000 0.507) 0.507 ======================= Grid point 267 (88/146) ======================= q-point: ( 0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -2.016 -1.164 12.836) 13.046 1.568 ( 6.793 3.922 11.490) 13.913 2.484 ( 7.490 4.324 20.941) 22.657 2.640 ( 2.755 1.590 -13.701) 14.065 3.276 ( -5.402 -3.119 1.371) 6.386 3.416 ( -5.075 -2.930 3.652) 6.905 3.621 ( -0.863 -0.498 -5.500) 5.590 4.660 ( 7.260 4.191 -8.963) 12.272 4.726 ( 4.622 2.668 -8.554) 10.082 10.069 ( -0.348 -0.201 4.969) 4.985 10.085 ( 0.991 0.572 4.791) 4.926 12.492 ( -4.897 -2.827 -2.952) 6.379 22.289 ( -4.227 -2.441 6.485) 8.117 22.519 ( 8.229 4.751 5.701) 11.081 23.576 ( 3.654 2.110 0.013) 4.219 ======================= Grid point 268 (89/146) ======================= q-point: ( 0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 3.163 1.826 9.398) 10.082 1.822 ( 7.677 4.432 7.639) 11.702 2.571 ( 4.811 2.778 -12.862) 14.010 2.842 ( 8.107 4.681 12.690) 15.769 3.192 ( -4.572 -2.640 2.087) 5.677 3.247 ( -12.924 -7.462 3.958) 15.439 3.606 ( 2.797 1.615 -3.207) 4.551 4.719 ( 4.239 2.447 -8.724) 10.003 4.753 ( 10.344 5.972 -9.104) 15.018 10.109 ( -1.041 -0.601 4.692) 4.843 10.158 ( 1.128 0.651 4.390) 4.579 12.355 ( -5.614 -3.241 -1.699) 6.701 22.274 ( -4.094 -2.364 6.386) 7.946 22.717 ( 5.610 3.239 4.437) 7.851 23.672 ( 5.937 3.428 -0.895) 6.914 ======================= Grid point 269 (90/146) ======================= q-point: ( 0.45 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 7.547 4.357 5.412) 10.258 2.038 ( 6.314 3.646 4.170) 8.400 2.544 ( 5.482 3.165 -10.285) 12.077 2.924 ( -12.285 -7.093 4.201) 14.795 3.144 ( -2.456 -1.418 2.371) 3.696 3.177 ( 4.369 2.522 4.425) 6.711 3.631 ( 1.294 0.747 0.056) 1.495 4.709 ( 4.194 2.421 -8.352) 9.654 4.844 ( 8.329 4.809 -9.351) 13.414 10.128 ( -1.987 -1.147 4.106) 4.703 10.225 ( 0.848 0.490 3.948) 4.068 12.233 ( -4.866 -2.810 -1.007) 5.709 22.268 ( -3.620 -2.090 6.733) 7.925 22.853 ( 3.346 1.932 4.067) 5.610 23.785 ( 6.223 3.593 -1.242) 7.292 ======================= Grid point 270 (91/146) ======================= q-point: (-0.45 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 9.089 5.248 0.544) 10.509 2.109 ( -2.278 -1.315 -1.040) 2.829 2.610 ( 9.658 5.576 -4.169) 11.906 2.679 ( -15.005 -8.663 5.502) 18.178 3.143 ( -0.071 -0.041 1.761) 1.763 3.273 ( 0.960 0.554 -0.089) 1.112 3.664 ( 1.547 0.893 0.734) 1.932 4.709 ( 4.488 2.591 -7.573) 9.176 4.883 ( 5.739 3.314 -8.931) 11.121 10.119 ( -2.952 -1.705 3.356) 4.784 10.279 ( 0.262 0.151 3.531) 3.544 12.134 ( -3.929 -2.269 -0.732) 4.596 22.278 ( -3.066 -1.770 7.316) 8.127 22.950 ( 2.268 1.310 3.278) 4.196 23.895 ( 5.776 3.335 -1.029) 6.748 ======================= Grid point 271 (92/146) ======================= q-point: (-0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -9.917 -5.725 -3.679) 12.027 2.010 ( 0.881 0.509 -5.743) 5.832 2.501 ( -8.584 -4.956 9.628) 13.819 2.810 ( 11.164 6.445 -0.427) 12.898 3.174 ( 1.349 0.779 1.503) 2.164 3.214 ( -6.253 -3.610 0.648) 7.250 3.695 ( 2.685 1.550 -3.921) 4.999 4.722 ( 4.623 2.669 -7.029) 8.826 4.901 ( 4.821 2.783 -6.131) 8.281 10.084 ( -3.673 -2.121 2.645) 4.999 10.312 ( -0.584 -0.337 2.992) 3.067 12.055 ( -3.159 -1.824 -0.571) 3.691 22.302 ( -2.889 -1.668 7.687) 8.380 23.018 ( 1.646 0.950 1.705) 2.554 23.993 ( 5.100 2.944 -1.522) 6.082 ======================= Grid point 272 (93/146) ======================= q-point: (-0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -14.221 -8.211 -3.287) 16.747 1.807 ( -12.159 -7.020 -5.804) 15.192 2.526 ( -2.896 -1.672 9.481) 10.053 3.008 ( 8.409 4.855 -1.540) 9.831 3.078 ( -8.111 -4.683 4.000) 10.184 3.238 ( 2.478 1.431 3.584) 4.586 3.674 ( 3.026 1.747 -10.305) 10.881 4.735 ( 4.303 2.484 -7.127) 8.688 4.963 ( 5.472 3.159 -1.186) 6.428 10.033 ( -3.893 -2.248 2.203) 5.006 10.317 ( -1.742 -1.006 1.871) 2.747 11.996 ( -2.293 -1.324 0.166) 2.653 22.326 ( -3.272 -1.889 7.612) 8.498 23.053 ( 1.030 0.595 -0.577) 1.322 24.058 ( 3.884 2.242 -3.896) 5.941 ======================= Grid point 273 (94/146) ======================= q-point: (-0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -16.014 -9.246 -0.620) 18.501 1.457 ( -16.078 -9.283 -3.335) 18.863 2.487 ( -13.457 -7.769 12.834) 20.154 3.034 ( -1.460 -0.843 5.597) 5.845 3.100 ( 4.048 2.337 -4.190) 6.277 3.353 ( 2.983 1.722 5.677) 6.640 3.608 ( 4.696 2.711 -14.278) 15.273 4.736 ( 3.836 2.215 -7.602) 8.798 5.089 ( 5.671 3.274 2.617) 7.052 9.981 ( -3.458 -1.997 2.221) 4.569 10.276 ( -3.327 -1.921 -0.199) 3.847 11.978 ( -0.401 -0.232 2.484) 2.527 22.335 ( -3.920 -2.263 7.275) 8.568 23.039 ( -0.136 -0.079 -4.025) 4.028 24.050 ( 1.375 0.794 -8.085) 8.239 ======================= Grid point 278 (95/146) ======================= q-point: ( 0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -0.000 -5.789 8.485) 10.272 1.655 ( -0.000 2.632 10.625) 10.947 2.484 ( 0.000 4.725 -14.504) 15.254 2.706 ( -0.000 8.162 16.297) 18.226 3.298 ( -0.000 -5.212 2.122) 5.627 3.482 ( 0.000 4.348 -0.098) 4.349 3.569 ( -0.000 -7.976 -0.101) 7.977 4.442 ( 0.000 -4.605 -7.452) 8.760 4.718 ( 0.000 13.543 -9.085) 16.308 10.132 ( -0.000 0.070 5.030) 5.030 10.137 ( -0.000 0.888 4.962) 5.041 12.453 ( 0.000 -4.603 -3.647) 5.873 22.403 ( -0.000 -0.881 5.382) 5.454 22.560 ( -0.000 5.647 7.678) 9.531 23.569 ( 0.000 2.328 0.287) 2.346 ======================= Grid point 279 (96/146) ======================= q-point: ( 0.36 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 4.717 -6.103 3.859) 8.625 1.814 ( 4.604 1.389 7.389) 8.817 2.412 ( 2.694 7.683 -12.345) 14.788 2.939 ( 2.817 6.883 8.397) 11.217 3.248 ( -3.349 -3.601 1.418) 5.118 3.405 ( -10.052 -6.687 2.729) 12.378 3.560 ( 2.999 1.163 0.864) 3.330 4.421 ( 9.610 -3.786 -6.213) 12.054 4.744 ( 0.590 13.602 -8.576) 16.090 10.176 ( -1.098 -0.212 4.692) 4.824 10.206 ( 0.536 1.129 4.652) 4.817 12.353 ( -2.383 -4.626 -2.954) 5.984 22.408 ( -4.605 -0.760 5.776) 7.426 22.730 ( 4.090 4.308 6.033) 8.467 23.621 ( 3.455 2.810 -0.050) 4.454 ======================= Grid point 280 (97/146) ======================= q-point: ( 0.45 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 10.534 -4.320 0.610) 11.402 1.983 ( 7.316 2.356 3.572) 8.475 2.410 ( 3.126 7.551 -8.940) 12.112 3.053 ( -1.833 -1.719 2.014) 3.221 3.146 ( -5.808 -6.213 1.490) 8.634 3.283 ( -4.393 3.636 2.878) 6.388 3.630 ( 1.944 0.299 2.699) 3.340 4.475 ( 9.665 -3.070 -6.115) 11.842 4.781 ( 1.127 11.770 -7.628) 14.071 10.196 ( -2.030 -0.933 4.074) 4.647 10.272 ( 0.251 1.270 4.193) 4.388 12.245 ( -2.957 -3.859 -2.127) 5.306 22.398 ( -4.468 -0.928 6.552) 7.984 22.872 ( 2.821 2.821 4.299) 5.865 23.713 ( 5.427 2.824 -0.404) 6.131 ======================= Grid point 281 (98/146) ======================= q-point: (-0.45 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 11.805 -2.809 -1.354) 12.209 2.123 ( 2.317 4.520 -0.704) 5.128 2.455 ( 7.397 4.542 -4.423) 9.742 2.882 ( -12.381 -7.077 2.907) 14.554 3.103 ( 1.449 -5.083 1.053) 5.389 3.326 ( -1.001 7.349 -0.132) 7.418 3.670 ( 0.036 -0.792 1.784) 1.952 4.525 ( 8.100 -1.198 -5.518) 9.874 4.808 ( 0.929 8.904 -6.733) 11.202 10.187 ( -2.963 -1.807 3.323) 4.805 10.327 ( -0.295 1.098 3.699) 3.870 12.151 ( -2.844 -2.947 -1.516) 4.367 22.404 ( -3.714 -1.154 7.366) 8.330 22.965 ( 1.808 1.932 2.417) 3.584 23.819 ( 5.965 2.330 -0.663) 6.439 ======================= Grid point 282 (99/146) ======================= q-point: (-0.36 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 5.401 -4.211 -2.812) 7.404 2.082 ( -7.796 4.433 -4.276) 9.936 2.624 ( 9.068 -0.217 1.623) 9.215 2.702 ( -4.543 -2.332 1.952) 5.467 3.101 ( 2.494 -5.448 1.210) 6.112 3.351 ( -3.747 6.542 0.426) 7.551 3.649 ( -1.318 -1.366 -2.166) 2.880 4.583 ( 6.497 1.645 -4.617) 8.138 4.829 ( 1.971 6.205 -4.589) 7.965 10.149 ( -3.628 -2.599 2.651) 5.191 10.362 ( -1.113 0.544 3.040) 3.283 12.073 ( -2.547 -2.109 -1.007) 3.457 22.424 ( -3.243 -1.679 7.861) 8.668 23.016 ( 1.242 1.277 0.185) 1.790 23.913 ( 5.466 1.673 -1.690) 5.961 ======================= Grid point 283 (100/146) ======================= q-point: (-0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( -8.444 -4.507 -2.145) 9.809 1.897 ( -12.336 -0.236 -4.893) 13.273 2.627 ( -0.516 -3.497 6.532) 7.427 2.861 ( 11.976 3.092 -2.835) 12.689 3.090 ( 0.009 -7.940 3.157) 8.544 3.365 ( -3.878 7.165 2.954) 8.666 3.565 ( -1.625 -0.087 -6.644) 6.840 4.637 ( 3.499 4.928 -5.268) 8.018 4.899 ( 5.449 3.766 -0.315) 6.632 10.094 ( -3.790 -3.052 2.272) 5.370 10.365 ( -2.355 -0.394 1.880) 3.039 12.017 ( -1.843 -1.265 -0.097) 2.238 22.443 ( -3.296 -2.760 7.811) 8.916 23.027 ( 0.729 0.402 -2.464) 2.600 23.968 ( 3.882 1.246 -3.909) 5.648 ======================= Grid point 284 (101/146) ======================= q-point: (-0.18 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -15.586 -0.861 0.263) 15.612 1.612 ( -15.675 -3.833 -2.253) 16.293 2.688 ( -0.602 -4.310 9.009) 10.005 2.985 ( 6.812 1.352 -4.176) 8.103 3.045 ( -0.671 -8.365 4.805) 9.671 3.367 ( -2.028 -1.285 -3.987) 4.654 3.531 ( 0.322 10.307 -1.721) 10.454 4.658 ( 1.169 6.891 -6.427) 9.495 5.045 ( 7.277 2.697 2.817) 8.256 10.037 ( -3.309 -2.986 2.349) 5.038 10.319 ( -4.081 -1.506 0.183) 4.354 12.003 ( 0.056 -0.192 1.744) 1.755 22.444 ( -3.489 -4.602 7.307) 9.314 22.985 ( -0.330 -0.754 -5.720) 5.779 23.960 ( 0.915 1.407 -6.379) 6.596 ======================= Grid point 290 (102/146) ======================= q-point: ( 0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -0.000 -11.199 -3.088) 11.617 1.882 ( -0.000 0.456 7.759) 7.772 2.356 ( 0.000 11.900 -10.053) 15.578 3.026 ( -0.000 2.257 2.903) 3.677 3.247 ( -0.000 -2.914 -0.308) 2.930 3.499 ( 0.000 1.524 -2.985) 3.351 3.527 ( -0.000 -6.373 8.072) 10.284 4.282 ( 0.000 -0.580 -2.391) 2.460 4.769 ( 0.000 13.037 -7.309) 14.946 10.234 ( -0.000 -0.302 4.164) 4.175 10.263 ( -0.000 1.396 4.473) 4.685 12.294 ( 0.000 -4.776 -2.986) 5.632 22.491 ( -0.000 -1.648 4.699) 4.979 22.811 ( -0.000 4.712 5.996) 7.626 23.619 ( 0.000 2.674 0.240) 2.684 ======================= Grid point 291 (103/146) ======================= q-point: ( 0.45 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 12.063 -9.652 -3.945) 15.945 1.979 ( 2.533 0.797 5.523) 6.128 2.376 ( 0.964 12.083 -8.076) 14.566 3.027 ( 0.209 -5.752 -0.086) 5.757 3.208 ( -3.722 -1.109 0.315) 3.896 3.404 ( -5.528 1.779 -0.476) 5.827 3.615 ( 3.830 -2.331 3.759) 5.850 4.308 ( 4.633 0.231 -1.267) 4.808 4.805 ( -0.207 11.737 -5.953) 13.162 10.259 ( -1.570 -0.851 3.455) 3.889 10.326 ( 0.300 1.413 3.963) 4.218 12.214 ( -1.122 -4.107 -2.445) 4.910 22.508 ( -2.398 -1.778 5.435) 6.200 22.915 ( 1.176 3.282 3.873) 5.211 23.669 ( 3.014 2.490 0.180) 3.913 ======================= Grid point 292 (104/146) ======================= q-point: (-0.45 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 17.173 -4.885 -0.855) 17.874 2.097 ( 5.278 2.004 2.204) 6.061 2.400 ( 0.439 9.346 -6.469) 11.375 2.943 ( -2.871 -8.532 -0.343) 9.008 3.107 ( -5.723 -3.448 1.113) 6.774 3.396 ( -0.593 6.319 -0.888) 6.409 3.666 ( 1.495 -2.214 1.383) 3.008 4.379 ( 5.621 0.732 -0.900) 5.740 4.829 ( -1.012 9.725 -5.283) 11.114 10.248 ( -2.717 -1.811 2.657) 4.210 10.380 ( -0.085 1.143 3.359) 3.549 12.138 ( -1.523 -3.125 -1.822) 3.925 22.519 ( -2.693 -1.879 6.566) 7.341 22.982 ( 0.902 1.953 1.260) 2.493 23.749 ( 4.622 1.857 -0.149) 4.984 ======================= Grid point 293 (105/146) ======================= q-point: (-0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 11.373 -1.324 1.176) 11.510 2.170 ( -1.944 4.107 -2.327) 5.105 2.456 ( 8.566 4.251 -3.263) 10.104 2.784 ( -7.367 -7.865 0.461) 10.786 3.048 ( 0.323 -3.528 1.002) 3.681 3.441 ( -0.538 6.392 -0.051) 6.415 3.647 ( -1.750 -2.135 -0.947) 2.919 4.477 ( 6.166 2.398 -0.097) 6.617 4.835 ( -0.779 7.632 -4.349) 8.818 10.206 ( -3.436 -2.811 1.976) 4.860 10.414 ( -0.857 0.421 2.630) 2.798 12.073 ( -1.619 -2.112 -1.235) 2.933 22.537 ( -2.731 -2.472 7.355) 8.226 23.005 ( 0.621 0.808 -1.511) 1.823 23.830 ( 4.736 1.187 -1.092) 5.003 ======================= Grid point 294 (106/146) ======================= q-point: (-0.27 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 0.218 0.513 0.845) 1.012 2.057 ( -11.679 3.557 -3.516) 12.705 2.626 ( 5.002 -4.368 0.246) 6.645 2.657 ( 6.678 -0.981 -1.268) 6.868 3.049 ( 1.495 -3.616 1.002) 4.039 3.485 ( -2.000 4.307 1.457) 4.967 3.572 ( -3.415 0.681 -1.697) 3.874 4.595 ( 4.355 6.129 -0.918) 7.575 4.865 ( 2.581 4.887 -1.388) 5.698 10.143 ( -3.551 -3.490 1.630) 5.239 10.415 ( -2.107 -0.700 1.589) 2.730 12.027 ( -1.242 -1.151 -0.435) 1.749 22.547 ( -3.202 -3.999 7.405) 9.005 22.981 ( 0.330 -0.497 -4.354) 4.395 23.885 ( 3.584 1.280 -2.493) 4.549 ======================= Grid point 295 (107/146) ======================= q-point: (-0.18 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -9.005 3.458 0.678) 9.670 1.830 ( -16.380 2.160 -1.024) 16.554 2.633 ( 6.090 -6.802 2.503) 9.467 2.813 ( 10.494 0.095 -3.804) 11.162 3.038 ( -0.020 -3.713 1.124) 3.879 3.417 ( -7.815 -1.480 0.828) 7.996 3.604 ( 1.261 7.136 0.532) 7.266 4.674 ( -0.093 10.488 -3.990) 11.222 4.985 ( 7.344 2.447 2.672) 8.189 10.079 ( -2.966 -3.586 1.766) 4.978 10.370 ( -3.795 -1.839 0.343) 4.231 12.013 ( 0.197 -0.279 0.850) 0.916 22.523 ( -3.852 -7.050 6.168) 10.128 22.913 ( -0.279 -1.075 -6.192) 6.291 23.905 ( 1.349 2.441 -3.632) 4.580 ======================= Grid point 302 (108/146) ======================= q-point: ( 0.45 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -0.000 -8.724 -0.748) 8.756 2.016 ( -0.000 -0.872 4.222) 4.312 2.399 ( 0.000 13.575 -7.408) 15.465 2.959 ( -0.000 -8.179 -0.480) 8.193 3.244 ( -0.000 0.954 0.397) 1.033 3.434 ( 0.000 0.861 -3.908) 4.001 3.594 ( -0.000 -2.735 4.015) 4.859 4.288 ( -0.000 1.581 0.894) 1.816 4.850 ( 0.000 10.780 -4.859) 11.825 10.297 ( -0.000 -1.158 2.537) 2.788 10.375 ( -0.000 1.109 3.421) 3.596 12.161 ( 0.000 -3.628 -2.140) 4.213 22.565 ( -0.000 -2.267 5.421) 5.876 22.967 ( -0.000 2.268 2.139) 3.117 23.671 ( 0.000 2.308 0.459) 2.353 ======================= Grid point 303 (109/146) ======================= q-point: ( 0.55 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 14.464 -3.410 5.680) 15.909 2.057 ( 2.837 -1.560 1.395) 3.526 2.434 ( -0.946 12.483 -6.395) 14.058 2.881 ( -0.192 -8.250 -0.039) 8.252 3.192 ( -6.826 -1.963 0.245) 7.107 3.421 ( 1.622 3.884 -2.267) 4.781 3.628 ( 1.961 -1.812 1.314) 2.976 4.334 ( 2.571 1.434 1.254) 3.200 4.877 ( -1.120 9.195 -4.764) 10.416 10.292 ( -1.871 -1.949 1.628) 3.154 10.420 ( 0.292 0.474 2.656) 2.713 12.107 ( -0.567 -2.737 -1.602) 3.222 22.600 ( -1.180 -2.298 6.312) 6.820 22.993 ( 0.183 0.781 -0.441) 0.915 23.714 ( 2.258 1.787 0.451) 2.914 ======================= Grid point 304 (110/146) ======================= q-point: (-0.36 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 15.447 0.608 7.620) 17.235 2.114 ( 6.402 -2.184 -0.749) 6.806 2.440 ( -2.630 10.151 -5.063) 11.644 2.796 ( -3.102 -6.853 -0.271) 7.527 3.066 ( -5.270 -2.858 0.601) 6.025 3.478 ( 2.099 4.858 -0.588) 5.325 3.633 ( -0.035 -1.208 -0.860) 1.483 4.424 ( 5.160 1.945 2.062) 5.887 4.876 ( -1.697 7.848 -4.554) 9.231 10.246 ( -2.985 -2.947 0.880) 4.286 10.447 ( -0.092 -0.492 1.840) 1.907 12.062 ( -0.878 -1.737 -1.084) 2.228 22.629 ( -1.993 -2.761 7.188) 7.954 22.975 ( 0.045 -0.608 -3.297) 3.353 23.773 ( 3.163 1.297 0.058) 3.419 ======================= Grid point 305 (111/146) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 6.614 2.602 4.186) 8.249 2.164 ( 0.684 -0.667 -1.181) 1.519 2.466 ( 4.176 5.989 -2.747) 7.801 2.650 ( -5.918 -6.756 -0.482) 8.995 3.019 ( -0.044 -1.810 0.669) 1.930 3.538 ( 0.461 2.961 0.335) 3.015 3.602 ( -1.061 0.672 -1.082) 1.658 4.571 ( 6.645 4.655 2.322) 8.439 4.876 ( -0.488 6.477 -3.048) 7.175 10.175 ( -3.210 -3.710 0.500) 4.931 10.445 ( -1.119 -1.692 0.968) 2.248 12.027 ( -0.828 -0.846 -0.535) 1.299 22.639 ( -3.416 -4.722 6.978) 9.092 22.914 ( 0.009 -1.512 -5.471) 5.676 23.831 ( 2.935 1.715 -0.530) 3.440 ======================= Grid point 306 (112/146) ======================= q-point: (-0.18 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -1.993 4.472 0.330) 4.907 2.078 ( -10.613 3.371 0.137) 11.136 2.512 ( 2.162 -7.461 0.026) 7.768 2.621 ( 8.315 0.361 -1.348) 8.431 3.017 ( 0.441 -0.481 -0.254) 0.700 3.525 ( -3.853 -0.336 1.588) 4.180 3.623 ( 1.540 2.730 -0.354) 3.154 4.726 ( 2.507 10.869 -1.641) 11.275 4.934 ( 4.912 2.933 1.481) 5.910 10.102 ( -2.552 -3.898 0.656) 4.705 10.403 ( -2.622 -2.717 0.166) 3.779 12.014 ( 0.044 -0.235 0.228) 0.330 22.573 ( -4.990 -8.969 2.987) 10.690 22.852 ( 0.015 -0.350 -3.249) 3.268 23.879 ( 1.754 3.040 -1.134) 3.688 ======================= Grid point 314 (113/146) ======================= q-point: (-0.45 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -0.000 -0.395 13.189) 13.195 2.014 ( -0.000 -3.572 -0.917) 3.688 2.492 ( 0.000 12.418 -4.749) 13.295 2.817 ( -0.000 -7.202 0.759) 7.242 3.258 ( -0.000 -1.085 0.779) 1.335 3.379 ( 0.000 2.688 -3.609) 4.500 3.621 ( -0.000 -0.703 1.240) 1.425 4.339 ( -0.000 0.968 1.379) 1.685 4.908 ( 0.000 8.161 -4.994) 9.568 10.300 ( -0.000 -2.487 0.529) 2.542 10.441 ( -0.000 -0.567 1.766) 1.855 12.075 ( 0.000 -1.964 -1.134) 2.267 22.661 ( -0.000 -2.149 6.766) 7.099 22.975 ( 0.000 -0.816 -2.579) 2.705 23.721 ( -0.000 1.515 1.014) 1.823 ======================= Grid point 315 (114/146) ======================= q-point: (-0.36 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 10.878 0.742 13.286) 17.187 1.984 ( 3.648 -5.042 -2.082) 6.562 2.536 ( -2.503 10.817 -2.575) 11.398 2.773 ( -0.632 -4.306 0.615) 4.396 3.159 ( -8.363 -1.746 0.011) 8.543 3.441 ( 5.694 3.652 -1.892) 7.024 3.617 ( -0.208 -1.424 -0.611) 1.563 4.391 ( 3.678 0.974 2.080) 4.336 4.914 ( -1.011 7.686 -4.791) 9.113 10.260 ( -1.890 -3.306 -0.345) 3.823 10.449 ( 0.414 -1.742 0.890) 1.999 12.048 ( -0.404 -1.093 -0.743) 1.382 22.712 ( -1.212 -2.312 7.346) 7.796 22.919 ( -0.239 -2.145 -4.871) 5.328 23.758 ( 1.435 1.191 1.370) 2.314 ======================= Grid point 316 (115/146) ======================= q-point: (-0.27 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 9.702 0.396 6.575) 11.727 2.006 ( 8.795 -7.097 -0.975) 11.343 2.558 ( -4.333 9.397 0.411) 10.356 2.696 ( -6.204 -1.849 -1.362) 6.615 3.045 ( -4.168 -1.313 0.929) 4.468 3.530 ( 3.156 2.239 -1.035) 4.006 3.585 ( 0.962 -1.244 -1.831) 2.414 4.523 ( 7.570 2.824 3.177) 8.682 4.916 ( -1.231 7.631 -3.678) 8.561 10.184 ( -2.620 -3.995 -0.798) 4.844 10.439 ( 0.037 -2.868 0.203) 2.875 12.027 ( -0.606 -0.399 -0.502) 0.882 22.717 ( -4.010 -5.394 3.830) 7.735 22.844 ( 0.369 -1.304 -3.030) 3.319 23.813 ( 2.066 1.685 1.466) 3.042 ======================= Grid point 326 (116/146) ======================= q-point: (-0.36 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -0.000 -1.895 12.900) 13.038 1.878 ( -0.000 -7.181 -2.075) 7.475 2.637 ( 0.000 10.154 0.381) 10.161 2.765 ( -0.000 -0.651 1.180) 1.348 3.242 ( -0.000 -2.494 0.846) 2.633 3.373 ( 0.000 5.323 -3.502) 6.371 3.581 ( 0.000 -4.566 -2.148) 5.046 4.391 ( -0.000 0.781 2.531) 2.649 4.939 ( 0.000 8.068 -4.308) 9.146 10.233 ( -0.000 -3.867 -1.371) 4.103 10.429 ( -0.000 -2.941 0.091) 2.942 12.038 ( 0.000 -0.431 -0.562) 0.708 22.788 ( -0.000 -1.664 7.566) 7.747 22.833 ( 0.000 -3.423 -6.414) 7.270 23.778 ( -0.000 0.785 2.614) 2.729 ======================= Grid point 327 (117/146) ======================= q-point: (-0.27 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 7.344 -5.430 6.522) 11.223 1.818 ( 4.339 -9.764 -0.719) 10.709 2.716 ( -3.673 7.706 2.649) 8.938 2.768 ( -2.638 4.398 -0.328) 5.139 3.138 ( -7.786 -1.350 0.555) 7.922 3.460 ( 5.247 1.572 -2.637) 6.079 3.504 ( 2.779 -4.745 -2.791) 6.167 4.479 ( 5.381 2.162 3.999) 7.044 4.964 ( -0.817 8.499 -3.349) 9.172 10.165 ( -1.554 -4.342 -1.899) 4.987 10.402 ( 0.556 -3.827 -0.358) 3.884 12.027 ( -0.355 0.001 -0.673) 0.761 22.701 ( -2.542 -5.068 -6.635) 8.727 22.858 ( -0.074 -1.136 6.586) 6.683 23.829 ( 1.106 1.026 3.543) 3.851 ======================= Grid point 338 (118/146) ======================= q-point: (-0.27 -0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -0.000 -11.456 3.491) 11.976 1.687 ( -0.000 -12.561 0.605) 12.576 2.799 ( 0.000 3.814 -4.723) 6.071 2.871 ( -0.000 8.203 5.214) 9.720 3.213 ( -0.000 -3.500 -1.080) 3.663 3.387 ( -0.000 -8.504 1.653) 8.663 3.388 ( 0.000 5.478 -4.425) 7.042 4.511 ( -0.000 2.901 5.813) 6.497 5.013 ( 0.000 8.704 -2.881) 9.169 10.113 ( 0.000 -4.548 -2.483) 5.181 10.355 ( -0.000 -4.338 -0.487) 4.365 12.020 ( 0.000 0.168 -1.185) 1.197 22.594 ( 0.000 -4.744 -8.089) 9.377 22.927 ( -0.000 -1.041 6.791) 6.870 23.878 ( -0.000 0.597 5.521) 5.553 ======================= Grid point 399 (119/146) ======================= q-point: ( 0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( -0.000 0.000 7.298) 7.298 1.673 ( -0.000 0.000 7.298) 7.298 2.255 ( 0.000 -0.000 -17.360) 17.360 2.812 ( -0.000 0.000 13.385) 13.385 3.400 ( -0.000 0.000 0.202) 0.202 3.400 ( 0.000 0.000 0.202) 0.202 3.682 ( -0.000 0.000 4.683) 4.683 4.442 ( 0.000 -0.000 -7.677) 7.677 4.442 ( 0.000 -0.000 -7.677) 7.677 10.187 ( -0.000 0.000 5.040) 5.040 10.187 ( -0.000 0.000 5.040) 5.040 12.443 ( 0.000 -0.000 -4.794) 4.794 22.543 ( -0.000 0.000 7.371) 7.371 22.543 ( -0.000 0.000 7.371) 7.371 23.552 ( -0.000 0.000 0.526) 0.526 ======================= Grid point 400 (120/146) ======================= q-point: ( 0.36 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -2.259 -1.305 4.362) 5.083 1.805 ( 3.393 1.959 0.923) 4.025 2.148 ( 7.256 4.189 -13.747) 16.099 2.959 ( 2.575 1.487 7.550) 8.114 3.318 ( -4.148 -2.395 0.596) 4.827 3.446 ( -0.423 -0.244 -2.720) 2.764 3.662 ( -6.307 -3.641 8.829) 11.445 4.414 ( 6.818 3.936 -4.963) 9.307 4.441 ( 4.097 2.365 -7.505) 8.872 10.234 ( -0.696 -0.402 4.684) 4.753 10.247 ( 0.445 0.257 4.656) 4.684 12.365 ( -2.366 -1.366 -4.269) 5.068 22.523 ( -4.816 -2.780 7.290) 9.169 22.729 ( 5.174 2.987 6.098) 8.537 23.583 ( 2.592 1.496 0.351) 3.013 ======================= Grid point 401 (121/146) ======================= q-point: ( 0.45 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 1.929 1.114 2.080) 3.047 1.873 ( 7.781 4.492 -6.732) 11.227 2.209 ( 8.147 4.703 -6.335) 11.341 3.076 ( 2.624 1.515 3.377) 4.537 3.246 ( -3.529 -2.037 0.659) 4.127 3.304 ( -8.674 -5.008 -1.561) 10.137 3.691 ( -1.214 -0.701 7.162) 7.297 4.445 ( 4.159 2.401 -6.643) 8.197 4.526 ( 7.696 4.444 -3.932) 9.718 10.259 ( -1.663 -0.960 4.064) 4.495 10.306 ( 0.486 0.280 4.171) 4.209 12.265 ( -3.105 -1.793 -3.229) 4.825 22.514 ( -4.211 -2.431 7.645) 9.060 22.873 ( 3.446 1.989 3.879) 5.556 23.661 ( 4.664 2.693 0.077) 5.387 ======================= Grid point 402 (122/146) ======================= q-point: (-0.45 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 4.786 2.763 0.451) 5.545 1.965 ( 7.670 4.428 -7.760) 11.775 2.322 ( 9.071 5.237 -3.694) 11.107 3.040 ( -10.584 -6.111 2.391) 12.454 3.194 ( -2.054 -1.186 0.565) 2.438 3.212 ( 2.569 1.483 -0.864) 3.090 3.724 ( -2.126 -1.228 3.804) 4.528 4.464 ( 4.259 2.459 -5.459) 7.348 4.621 ( 5.858 3.382 -3.462) 7.598 10.255 ( -2.752 -1.589 3.336) 4.607 10.358 ( 0.223 0.129 3.676) 3.685 12.172 ( -3.052 -1.762 -2.277) 4.195 22.524 ( -3.489 -2.014 8.221) 9.155 22.957 ( 2.065 1.192 1.433) 2.782 23.764 ( 5.307 3.064 -0.438) 6.143 ======================= Grid point 403 (123/146) ======================= q-point: (-0.36 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 3.818 2.204 -1.046) 4.531 1.957 ( -0.860 -0.497 -6.815) 6.887 2.514 ( 12.949 7.476 -3.208) 15.293 2.844 ( -10.137 -5.852 2.962) 12.074 3.186 ( 0.528 0.305 1.317) 1.452 3.256 ( 1.563 0.902 -0.367) 1.842 3.678 ( -4.529 -2.615 0.159) 5.232 4.493 ( 3.983 2.300 -4.795) 6.644 4.705 ( 5.684 3.282 -1.457) 6.723 10.223 ( -3.678 -2.123 2.700) 5.032 10.393 ( -0.486 -0.280 3.021) 3.073 12.092 ( -2.668 -1.540 -1.453) 3.406 22.550 ( -3.165 -1.827 8.568) 9.315 22.993 ( 1.300 0.751 -1.020) 1.815 23.854 ( 4.528 2.614 -1.837) 5.542 ======================= Grid point 404 (124/146) ======================= q-point: (-0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -7.303 -4.216 -5.688) 10.172 1.864 ( -3.620 -2.090 -2.071) 4.665 2.733 ( 11.516 6.649 -4.050) 13.901 2.738 ( -3.100 -1.790 3.854) 5.260 3.253 ( 3.534 2.040 3.298) 5.247 3.257 ( -1.667 -0.962 0.629) 2.025 3.552 ( -6.450 -3.724 -2.097) 7.737 4.513 ( 3.249 1.876 -5.030) 6.276 4.835 ( 7.076 4.086 1.400) 8.290 10.170 ( -4.149 -2.396 2.363) 5.342 10.399 ( -1.850 -1.068 1.918) 2.871 12.035 ( -1.778 -1.027 -0.395) 2.091 22.579 ( -3.463 -1.999 8.457) 9.355 22.987 ( 0.527 0.304 -3.673) 3.723 23.898 ( 2.771 1.600 -3.968) 5.098 ======================= Grid point 411 (125/146) ======================= q-point: ( 0.36 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -0.000 -13.091 -4.005) 13.690 1.884 ( -0.000 5.852 2.810) 6.492 2.006 ( 0.000 12.527 -12.497) 17.695 3.026 ( -0.000 1.695 4.631) 4.931 3.315 ( -0.000 -4.622 -0.784) 4.688 3.436 ( 0.000 2.094 -2.517) 3.274 3.763 ( -0.000 -8.583 9.138) 12.537 4.269 ( 0.000 -1.105 -2.665) 2.885 4.462 ( 0.000 12.672 -5.242) 13.713 10.288 ( -0.000 -0.451 4.140) 4.164 10.296 ( -0.000 0.545 4.320) 4.354 12.317 ( 0.000 -2.348 -4.195) 4.807 22.611 ( -0.000 -4.339 6.569) 7.872 22.790 ( -0.000 4.967 5.694) 7.556 23.581 ( 0.000 1.915 0.420) 1.960 ======================= Grid point 412 (126/146) ======================= q-point: ( 0.45 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 10.148 -10.785 -5.098) 15.662 1.901 ( -3.398 11.531 -3.277) 12.460 2.087 ( 6.962 8.703 -5.934) 12.626 3.084 ( 1.453 0.056 2.285) 2.708 3.250 ( -1.882 -4.301 -0.738) 4.753 3.375 ( -5.213 0.064 -2.668) 5.857 3.767 ( -1.046 -6.862 7.347) 10.107 4.293 ( 4.988 -0.395 -1.625) 5.261 4.533 ( 0.780 12.218 -3.479) 12.728 10.315 ( -1.144 -0.984 3.465) 3.780 10.350 ( 0.284 0.809 3.730) 3.827 12.241 ( -1.265 -2.581 -3.358) 4.420 22.625 ( -2.526 -3.288 6.795) 7.960 22.897 ( 1.568 3.214 3.390) 4.928 23.627 ( 2.809 2.488 0.334) 3.768 ======================= Grid point 413 (127/146) ======================= q-point: ( 0.55 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 15.024 -5.766 -1.507) 16.163 1.946 ( -0.041 13.226 -4.427) 13.948 2.193 ( 7.176 6.025 -5.507) 10.869 3.096 ( -0.553 -7.425 0.866) 7.496 3.158 ( -4.239 -2.324 -0.596) 4.871 3.292 ( -3.250 4.130 -0.577) 5.287 3.765 ( -0.935 -5.358 3.636) 6.542 4.354 ( 4.828 0.852 -1.318) 5.077 4.608 ( 0.888 9.264 -2.636) 9.672 10.312 ( -2.140 -1.830 2.702) 3.903 10.399 ( 0.089 0.880 3.133) 3.256 12.164 ( -1.775 -2.370 -2.375) 3.796 22.639 ( -2.509 -2.546 7.459) 8.272 22.959 ( 0.846 1.759 0.528) 2.022 23.709 ( 4.387 2.513 -0.135) 5.057 ======================= Grid point 414 (128/146) ======================= q-point: (-0.36 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 9.828 -2.252 -0.014) 10.083 1.988 ( -2.681 10.365 -4.981) 11.808 2.329 ( 12.369 5.437 -4.455) 14.227 2.940 ( -7.927 -7.872 0.335) 11.177 3.125 ( 1.853 -4.301 0.774) 4.746 3.320 ( -0.779 7.036 0.445) 7.093 3.711 ( -3.064 -5.023 0.338) 5.893 4.422 ( 3.461 3.009 -1.324) 4.774 4.676 ( 2.476 6.113 -0.977) 6.668 10.279 ( -2.933 -2.701 2.057) 4.487 10.434 ( -0.514 0.533 2.435) 2.545 12.095 ( -1.864 -1.944 -1.473) 3.069 22.667 ( -2.357 -2.351 7.913) 8.584 22.969 ( 0.387 0.798 -2.227) 2.397 23.788 ( 4.119 1.934 -1.355) 4.747 ======================= Grid point 415 (129/146) ======================= q-point: (-0.27 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -0.705 0.132 -4.500) 4.557 1.940 ( -6.453 4.685 -2.007) 8.223 2.546 ( 13.903 4.770 -3.204) 15.044 2.782 ( -4.290 -5.739 0.890) 7.220 3.140 ( 3.917 -5.718 0.976) 6.999 3.382 ( -1.204 7.959 1.476) 8.184 3.604 ( -5.116 -4.041 -0.131) 6.521 4.470 ( 0.948 4.894 -2.670) 5.655 4.789 ( 6.017 4.123 1.950) 7.550 10.225 ( -3.275 -3.337 1.741) 4.989 10.441 ( -1.771 -0.313 1.444) 2.306 12.044 ( -1.361 -1.287 -0.501) 1.939 22.695 ( -2.683 -2.840 7.855) 8.773 22.935 ( 0.001 -0.207 -4.941) 4.945 23.831 ( 2.528 1.401 -2.822) 4.040 ======================= Grid point 423 (130/146) ======================= q-point: ( 0.45 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -0.000 -7.957 -2.095) 8.228 2.003 ( 0.000 4.917 -1.004) 5.018 2.037 ( 0.000 15.846 -8.788) 18.120 3.077 ( -0.000 -3.979 1.116) 4.132 3.231 ( -0.000 -1.301 -0.365) 1.352 3.383 ( 0.000 0.260 -3.439) 3.448 3.768 ( -0.000 -9.343 5.803) 10.998 4.265 ( 0.000 1.901 0.589) 1.990 4.603 ( 0.000 11.744 -2.841) 12.082 10.349 ( -0.000 -1.293 2.577) 2.884 10.393 ( -0.000 1.008 3.080) 3.241 12.192 ( 0.000 -2.795 -2.732) 3.909 22.683 ( -0.000 -3.402 6.195) 7.068 22.945 ( -0.000 2.666 1.813) 3.224 23.632 ( 0.000 2.645 0.500) 2.692 ======================= Grid point 424 (131/146) ======================= q-point: ( 0.55 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 12.029 -2.186 4.250) 12.944 2.015 ( -0.194 7.470 -2.784) 7.975 2.112 ( 2.770 12.146 -7.470) 14.525 3.037 ( 0.044 -7.816 1.007) 7.881 3.203 ( -3.605 -0.317 -0.705) 3.687 3.339 ( -0.744 2.153 -2.023) 3.046 3.746 ( 0.014 -7.784 3.490) 8.530 4.313 ( 2.599 2.234 0.930) 3.551 4.662 ( -0.451 9.632 -2.995) 10.097 10.347 ( -1.396 -2.023 1.711) 2.995 10.435 ( 0.289 0.930 2.278) 2.478 12.136 ( -0.732 -2.584 -1.830) 3.250 22.718 ( -0.861 -2.716 6.507) 7.104 22.968 ( -0.168 1.174 -0.832) 1.449 23.680 ( 2.245 2.557 0.413) 3.427 ======================= Grid point 425 (132/146) ======================= q-point: (-0.36 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 11.951 1.714 5.496) 13.265 2.066 ( 1.005 7.349 -2.260) 7.754 2.174 ( 4.709 9.382 -6.319) 12.253 2.953 ( -3.226 -9.161 0.624) 9.733 3.112 ( -3.591 -2.388 -0.306) 4.323 3.376 ( 1.560 5.670 -0.196) 5.884 3.697 ( -1.580 -5.907 0.529) 6.137 4.399 ( 3.691 3.173 1.126) 4.996 4.700 ( 0.151 7.067 -2.301) 7.434 10.311 ( -2.314 -3.007 0.994) 3.922 10.465 ( 0.027 0.495 1.445) 1.527 12.085 ( -1.130 -2.134 -0.987) 2.609 22.755 ( -1.191 -2.345 6.941) 7.423 22.942 ( -0.506 -0.128 -3.600) 3.638 23.743 ( 2.736 2.100 -0.220) 3.456 ======================= Grid point 426 (133/146) ======================= q-point: (-0.27 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 2.242 4.239 -1.679) 5.081 2.080 ( -5.767 7.727 -0.967) 9.690 2.341 ( 13.569 4.415 -1.141) 14.315 2.800 ( -5.509 -8.450 0.087) 10.088 3.069 ( 0.580 -3.734 0.328) 3.793 3.458 ( 1.357 6.232 0.751) 6.422 3.622 ( -2.199 -3.381 -0.288) 4.043 4.486 ( 1.570 5.659 -0.739) 5.919 4.767 ( 3.916 4.281 0.988) 5.885 10.250 ( -2.592 -3.868 0.636) 4.700 10.471 ( -0.938 -0.365 0.544) 1.144 12.045 ( -1.035 -1.507 -0.232) 1.843 22.785 ( -2.123 -3.178 6.353) 7.414 22.874 ( -0.536 -1.011 -5.436) 5.555 23.789 ( 1.877 1.989 -1.002) 2.913 ======================= Grid point 435 (134/146) ======================= q-point: (-0.45 -0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -0.000 1.870 11.354) 11.507 1.999 ( 0.000 2.028 -4.597) 5.024 2.170 ( 0.000 16.785 -4.904) 17.486 2.979 ( -0.000 -8.762 1.689) 8.923 3.242 ( 0.000 2.062 -0.477) 2.117 3.312 ( 0.000 0.452 -3.329) 3.359 3.722 ( -0.000 -7.083 3.629) 7.958 4.324 ( -0.000 2.262 0.981) 2.466 4.709 ( 0.000 8.461 -3.816) 9.282 10.352 ( -0.000 -2.503 0.667) 2.590 10.458 ( -0.000 0.516 1.262) 1.363 12.104 ( 0.000 -2.440 -0.994) 2.635 22.772 ( -0.000 -2.070 6.183) 6.521 22.954 ( 0.000 -0.282 -2.940) 2.954 23.695 ( 0.000 2.656 1.015) 2.843 ======================= Grid point 436 (135/146) ======================= q-point: (-0.36 -0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 7.665 3.390 11.501) 14.231 1.987 ( 4.043 0.791 -4.108) 5.818 2.261 ( -2.067 15.866 -2.246) 16.157 2.913 ( -1.069 -9.110 1.483) 9.291 3.168 ( -6.327 -0.541 -1.425) 6.508 3.357 ( 5.035 3.615 -1.560) 6.391 3.685 ( -1.742 -5.539 1.716) 6.054 4.382 ( 3.331 2.394 1.393) 4.332 4.731 ( -0.231 7.172 -3.652) 8.052 10.317 ( -1.473 -3.329 -0.187) 3.645 10.472 ( 0.449 -0.152 0.274) 0.548 12.072 ( -0.552 -2.096 -0.257) 2.183 22.822 ( -0.428 -1.489 6.057) 6.252 22.896 ( -0.573 -1.613 -5.088) 5.368 23.740 ( 0.987 2.486 1.209) 2.935 ======================= Grid point 447 (136/146) ======================= q-point: (-0.36 -0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -0.000 1.483 12.499) 12.586 1.913 ( 0.000 -0.175 -3.453) 3.457 2.412 ( 0.000 15.478 0.927) 15.506 2.861 ( -0.000 -8.156 1.218) 8.246 3.261 ( 0.000 1.000 -0.372) 1.067 3.262 ( 0.000 2.429 -3.187) 4.007 3.668 ( -0.000 -6.100 1.034) 6.188 4.389 ( -0.000 2.206 1.873) 2.894 4.754 ( 0.000 7.366 -3.697) 8.242 10.289 ( -0.000 -3.888 -1.194) 4.067 10.460 ( 0.000 -0.963 -0.759) 1.227 12.059 ( -0.000 -1.964 0.306) 1.988 22.814 ( 0.000 -2.766 -6.794) 7.336 22.881 ( -0.000 -0.569 5.549) 5.578 23.777 ( -0.000 2.603 2.340) 3.500 ======================= Grid point 532 (137/146) ======================= q-point: ( 0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 0.000 -0.000 -18.462) 18.462 1.776 ( 0.000 -0.000 -0.687) 0.687 1.776 ( 0.000 -0.000 -0.687) 0.687 3.063 ( -0.000 0.000 4.048) 4.048 3.371 ( 0.000 -0.000 -1.731) 1.731 3.371 ( 0.000 -0.000 -1.731) 1.731 3.972 ( -0.000 0.000 9.904) 9.904 4.264 ( 0.000 -0.000 -2.747) 2.747 4.264 ( 0.000 -0.000 -2.747) 2.747 10.336 ( -0.000 0.000 3.701) 3.701 10.336 ( -0.000 0.000 3.701) 3.701 12.289 ( 0.000 -0.000 -4.192) 4.192 22.765 ( -0.000 0.000 5.625) 5.625 22.765 ( -0.000 0.000 5.625) 5.625 23.567 ( -0.000 0.000 0.386) 0.386 ======================= Grid point 533 (138/146) ======================= q-point: ( 0.45 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 5.255 3.034 -14.234) 15.473 1.697 ( -0.974 -0.562 -0.771) 1.364 1.915 ( 8.866 5.119 -4.646) 11.243 3.107 ( 0.644 0.372 2.785) 2.882 3.306 ( -2.632 -1.520 -0.872) 3.162 3.349 ( -2.229 -1.287 -2.654) 3.697 3.959 ( -6.967 -4.022 6.922) 10.613 4.277 ( 2.463 1.422 -2.319) 3.670 4.346 ( 6.998 4.040 0.406) 8.091 10.365 ( -0.862 -0.498 2.979) 3.141 10.378 ( 0.414 0.239 3.018) 3.055 12.232 ( -1.271 -0.734 -3.346) 3.654 22.751 ( -3.516 -2.030 5.994) 7.239 22.886 ( 2.696 1.556 2.978) 4.308 23.595 ( 2.362 1.364 0.305) 2.744 ======================= Grid point 534 (139/146) ======================= q-point: ( 0.55 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 12.291 7.096 -9.247) 16.940 1.726 ( 3.057 1.765 1.699) 3.918 2.027 ( 8.733 5.042 -6.685) 12.099 3.152 ( 1.466 0.846 1.048) 1.991 3.230 ( -6.426 -3.710 -1.670) 7.605 3.249 ( -2.429 -1.403 0.221) 2.814 3.893 ( -5.606 -3.237 3.562) 7.389 4.312 ( 3.072 1.774 -1.691) 3.930 4.482 ( 5.654 3.264 0.746) 6.571 10.366 ( -1.872 -1.081 2.173) 3.065 10.419 ( 0.568 0.328 2.374) 2.463 12.168 ( -1.895 -1.094 -2.243) 3.134 22.757 ( -2.683 -1.549 6.577) 7.270 22.938 ( 1.020 0.589 -0.137) 1.186 23.663 ( 3.918 2.262 -0.129) 4.526 ======================= Grid point 535 (140/146) ======================= q-point: (-0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 8.469 4.890 -9.309) 13.502 1.831 ( 3.385 1.955 3.772) 5.432 2.165 ( 12.237 7.065 -4.536) 14.841 3.044 ( -8.457 -4.883 -1.671) 9.908 3.215 ( 2.264 1.307 1.007) 2.801 3.223 ( -0.853 -0.493 1.757) 2.014 3.796 ( -5.886 -3.398 -0.129) 6.798 4.358 ( 2.897 1.673 -1.481) 3.658 4.605 ( 5.334 3.080 1.941) 6.458 10.338 ( -2.798 -1.616 1.507) 3.566 10.451 ( 0.246 0.142 1.667) 1.691 12.108 ( -2.093 -1.208 -1.228) 2.711 22.784 ( -2.220 -1.282 6.919) 7.379 22.931 ( 0.148 0.085 -2.969) 2.974 23.736 ( 3.661 2.114 -1.230) 4.403 ======================= Grid point 544 (141/146) ======================= q-point: ( 0.45 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 0.000 -0.457 -9.376) 9.388 1.736 ( 0.000 6.807 -3.950) 7.871 1.847 ( 0.000 7.828 -4.188) 8.878 3.129 ( -0.000 -0.703 2.111) 2.225 3.283 ( -0.000 -3.839 -0.628) 3.890 3.347 ( 0.000 0.278 -2.324) 2.340 4.009 ( -0.000 -10.440 4.742) 11.466 4.239 ( 0.000 1.298 0.130) 1.304 4.388 ( 0.000 10.688 -0.020) 10.688 10.395 ( -0.000 -0.854 2.132) 2.297 10.408 ( -0.000 0.638 2.250) 2.339 12.198 ( 0.000 -1.356 -2.559) 2.896 22.809 ( -0.000 -3.444 4.887) 5.979 22.917 ( -0.000 2.607 1.731) 3.130 23.594 ( 0.000 2.046 0.305) 2.068 ======================= Grid point 545 (142/146) ======================= q-point: ( 0.55 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 10.337 4.790 -2.661) 11.700 1.778 ( 0.502 9.481 -0.699) 9.520 1.899 ( 4.732 6.890 -6.212) 10.414 3.140 ( 0.569 -1.997 1.053) 2.328 3.230 ( -2.347 -3.994 -0.268) 4.640 3.301 ( -2.282 0.240 -1.336) 2.655 3.937 ( -3.031 -8.769 2.610) 9.638 4.278 ( 2.262 2.263 0.139) 3.203 4.487 ( 1.914 7.998 -0.171) 8.225 10.396 ( -1.016 -1.483 1.268) 2.200 10.439 ( 0.383 0.876 1.426) 1.717 12.155 ( -0.871 -1.662 -1.469) 2.383 22.829 ( -0.688 -2.371 4.995) 5.571 22.937 ( -0.369 1.016 -1.050) 1.507 23.636 ( 2.172 2.642 0.141) 3.423 ======================= Grid point 546 (143/146) ======================= q-point: (-0.36 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 8.108 7.969 -4.132) 12.097 1.887 ( 1.319 7.558 3.059) 8.260 2.003 ( 10.262 6.512 -3.421) 12.626 3.086 ( -5.365 -5.341 -1.466) 7.711 3.166 ( 0.358 -3.656 1.241) 3.878 3.294 ( -0.244 3.437 0.719) 3.520 3.820 ( -4.525 -6.996 -0.487) 8.346 4.338 ( 1.940 3.650 -0.377) 4.150 4.590 ( 3.936 4.893 1.197) 6.393 10.367 ( -1.796 -2.262 0.545) 2.939 10.464 ( 0.355 0.817 0.597) 1.072 12.112 ( -1.449 -1.737 -0.483) 2.313 22.858 ( -0.522 -1.684 4.711) 5.030 22.903 ( -1.060 -0.047 -3.298) 3.464 23.696 ( 2.603 2.538 -0.528) 3.673 ======================= Grid point 556 (144/146) ======================= q-point: (-0.45 -0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -0.000 9.059 5.123) 10.407 1.859 ( 0.000 6.153 -5.769) 8.435 1.864 ( 0.000 12.573 0.226) 12.575 3.125 ( -0.000 -4.289 1.701) 4.614 3.223 ( -0.000 -1.744 -0.306) 1.771 3.288 ( 0.000 -1.115 -2.142) 2.415 3.908 ( -0.000 -9.199 2.338) 9.492 4.286 ( 0.000 2.757 0.502) 2.802 4.534 ( 0.000 7.866 -1.845) 8.080 10.398 ( -0.000 -1.945 0.289) 1.966 10.453 ( -0.000 0.924 0.393) 1.004 12.135 ( -0.000 -1.985 -0.415) 2.028 22.864 ( -0.000 -1.675 4.174) 4.498 22.924 ( 0.000 -0.219 -3.049) 3.057 23.650 ( 0.000 3.307 0.543) 3.351 ======================= Grid point 665 (145/146) ======================= q-point: ( 0.45 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 0.000 -0.000 -10.084) 10.084 1.699 ( 0.000 -0.000 -2.323) 2.323 1.699 ( 0.000 -0.000 -2.323) 2.323 3.157 ( -0.000 0.000 1.577) 1.577 3.320 ( 0.000 -0.000 -0.907) 0.907 3.320 ( 0.000 -0.000 -0.907) 0.907 4.216 ( -0.000 0.000 3.956) 3.956 4.228 ( 0.000 -0.000 -0.132) 0.132 4.228 ( 0.000 -0.000 -0.132) 0.132 10.422 ( -0.000 0.000 1.350) 1.350 10.422 ( -0.000 0.000 1.350) 1.350 12.186 ( 0.000 -0.000 -1.702) 1.702 22.898 ( -0.000 0.000 2.101) 2.101 22.898 ( -0.000 0.000 2.101) 2.101 23.576 ( -0.000 0.000 0.140) 0.140 ======================= Grid point 666 (146/146) ======================= q-point: ( 0.55 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.56e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 9.366 5.408 -3.546) 11.382 1.709 ( 3.469 2.003 2.565) 4.756 1.743 ( 5.079 2.932 -4.055) 7.130 3.162 ( -0.490 -0.283 0.316) 0.648 3.288 ( -2.672 -1.542 -0.955) 3.229 3.297 ( -1.237 -0.714 0.605) 1.551 4.078 ( -7.723 -4.459 0.487) 8.931 4.246 ( 1.698 0.980 -0.240) 1.975 4.384 ( 6.779 3.914 0.906) 7.880 10.423 ( -0.884 -0.511 0.459) 1.120 10.438 ( 0.550 0.318 0.483) 0.798 12.163 ( -0.948 -0.547 -0.564) 1.232 22.900 ( -0.752 -0.434 2.694) 2.831 22.915 ( -0.340 -0.196 -1.269) 1.328 23.600 ( 2.123 1.226 -0.027) 2.451 =================== 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 3/19965 10.0 82.032 82.032 74.062 0.000 -0.000 0.000 3/19965 20.0 20.481 20.481 17.649 0.000 -0.000 0.000 3/19965 30.0 9.065 9.065 7.753 0.000 -0.000 0.000 3/19965 40.0 5.616 5.616 4.744 0.000 -0.000 0.000 3/19965 50.0 4.076 4.076 3.408 0.000 -0.000 0.000 3/19965 60.0 3.219 3.219 2.671 0.000 -0.000 0.000 3/19965 70.0 2.674 2.674 2.207 0.000 -0.000 0.000 3/19965 80.0 2.296 2.296 1.888 0.000 -0.000 0.000 3/19965 90.0 2.017 2.017 1.656 0.000 -0.000 0.000 3/19965 100.0 1.804 1.804 1.479 0.000 -0.000 0.000 3/19965 110.0 1.634 1.634 1.341 0.000 -0.000 0.000 3/19965 120.0 1.497 1.497 1.229 0.000 -0.000 0.000 3/19965 130.0 1.383 1.383 1.138 0.000 -0.000 0.000 3/19965 140.0 1.287 1.287 1.063 0.000 -0.000 0.000 3/19965 150.0 1.206 1.206 1.000 0.000 -0.000 0.000 3/19965 160.0 1.135 1.135 0.947 0.000 -0.000 0.000 3/19965 170.0 1.074 1.074 0.902 0.000 -0.000 0.000 3/19965 180.0 1.021 1.021 0.864 0.000 -0.000 0.000 3/19965 190.0 0.974 0.974 0.831 0.000 -0.000 0.000 3/19965 200.0 0.932 0.932 0.802 0.000 -0.000 0.000 3/19965 210.0 0.894 0.894 0.777 0.000 -0.000 0.000 3/19965 220.0 0.860 0.860 0.756 0.000 -0.000 0.000 3/19965 230.0 0.829 0.829 0.736 0.000 -0.000 0.000 3/19965 240.0 0.801 0.801 0.719 0.000 -0.000 0.000 3/19965 250.0 0.775 0.775 0.703 0.000 -0.000 0.000 3/19965 260.0 0.751 0.751 0.689 0.000 -0.000 0.000 3/19965 270.0 0.729 0.729 0.675 0.000 -0.000 0.000 3/19965 280.0 0.708 0.708 0.663 0.000 -0.000 0.000 3/19965 290.0 0.689 0.689 0.652 0.000 -0.000 0.000 3/19965 300.0 0.671 0.671 0.641 0.000 -0.000 0.000 3/19965 310.0 0.654 0.654 0.631 0.000 -0.000 0.000 3/19965 320.0 0.638 0.638 0.622 0.000 -0.000 0.000 3/19965 330.0 0.623 0.623 0.613 0.000 -0.000 0.000 3/19965 340.0 0.609 0.609 0.604 0.000 -0.000 0.000 3/19965 350.0 0.595 0.595 0.596 0.000 -0.000 0.000 3/19965 360.0 0.582 0.582 0.588 0.000 -0.000 0.000 3/19965 370.0 0.570 0.570 0.580 0.000 -0.000 0.000 3/19965 380.0 0.558 0.558 0.573 0.000 -0.000 0.000 3/19965 390.0 0.547 0.547 0.565 0.000 -0.000 0.000 3/19965 400.0 0.536 0.536 0.558 0.000 -0.000 0.000 3/19965 410.0 0.526 0.526 0.551 0.000 -0.000 0.000 3/19965 420.0 0.516 0.516 0.545 0.000 -0.000 0.000 3/19965 430.0 0.506 0.506 0.538 0.000 -0.000 0.000 3/19965 440.0 0.497 0.497 0.532 0.000 -0.000 0.000 3/19965 450.0 0.488 0.488 0.525 0.000 -0.000 0.000 3/19965 460.0 0.480 0.480 0.519 0.000 -0.000 0.000 3/19965 470.0 0.472 0.472 0.513 0.000 -0.000 0.000 3/19965 480.0 0.464 0.464 0.507 0.000 -0.000 0.000 3/19965 490.0 0.456 0.456 0.502 0.000 -0.000 0.000 3/19965 500.0 0.448 0.448 0.496 0.000 -0.000 0.000 3/19965 510.0 0.441 0.441 0.490 0.000 -0.000 0.000 3/19965 520.0 0.434 0.434 0.485 0.000 -0.000 0.000 3/19965 530.0 0.428 0.428 0.480 0.000 -0.000 0.000 3/19965 540.0 0.421 0.421 0.474 0.000 -0.000 0.000 3/19965 550.0 0.415 0.415 0.469 0.000 -0.000 0.000 3/19965 560.0 0.408 0.408 0.464 0.000 -0.000 0.000 3/19965 570.0 0.402 0.402 0.459 0.000 -0.000 0.000 3/19965 580.0 0.397 0.397 0.455 0.000 -0.000 0.000 3/19965 590.0 0.391 0.391 0.450 0.000 -0.000 0.000 3/19965 600.0 0.385 0.385 0.445 0.000 -0.000 0.000 3/19965 610.0 0.380 0.380 0.441 0.000 -0.000 0.000 3/19965 620.0 0.375 0.375 0.436 0.000 -0.000 0.000 3/19965 630.0 0.370 0.370 0.432 0.000 -0.000 0.000 3/19965 640.0 0.365 0.365 0.427 0.000 -0.000 0.000 3/19965 650.0 0.360 0.360 0.423 0.000 -0.000 0.000 3/19965 660.0 0.355 0.355 0.419 0.000 -0.000 0.000 3/19965 670.0 0.351 0.351 0.415 0.000 -0.000 0.000 3/19965 680.0 0.346 0.346 0.411 0.000 -0.000 0.000 3/19965 690.0 0.342 0.342 0.407 0.000 -0.000 0.000 3/19965 700.0 0.338 0.338 0.403 0.000 -0.000 0.000 3/19965 710.0 0.334 0.334 0.399 0.000 -0.000 0.000 3/19965 720.0 0.330 0.330 0.395 0.000 -0.000 0.000 3/19965 730.0 0.326 0.326 0.392 0.000 -0.000 0.000 3/19965 740.0 0.322 0.322 0.388 0.000 -0.000 0.000 3/19965 750.0 0.318 0.318 0.384 0.000 -0.000 0.000 3/19965 760.0 0.314 0.314 0.381 0.000 -0.000 0.000 3/19965 770.0 0.311 0.311 0.377 0.000 -0.000 0.000 3/19965 780.0 0.307 0.307 0.374 0.000 -0.000 0.000 3/19965 790.0 0.304 0.304 0.371 0.000 -0.000 0.000 3/19965 800.0 0.301 0.301 0.368 0.000 -0.000 0.000 3/19965 810.0 0.297 0.297 0.364 0.000 -0.000 0.000 3/19965 820.0 0.294 0.294 0.361 0.000 -0.000 0.000 3/19965 830.0 0.291 0.291 0.358 0.000 -0.000 0.000 3/19965 840.0 0.288 0.288 0.355 0.000 -0.000 0.000 3/19965 850.0 0.285 0.285 0.352 0.000 -0.000 0.000 3/19965 860.0 0.282 0.282 0.349 0.000 -0.000 0.000 3/19965 870.0 0.279 0.279 0.346 0.000 -0.000 0.000 3/19965 880.0 0.276 0.276 0.343 0.000 -0.000 0.000 3/19965 890.0 0.273 0.273 0.340 0.000 -0.000 0.000 3/19965 900.0 0.271 0.271 0.338 0.000 -0.000 0.000 3/19965 910.0 0.268 0.268 0.335 0.000 -0.000 0.000 3/19965 920.0 0.265 0.265 0.332 0.000 -0.000 0.000 3/19965 930.0 0.263 0.263 0.330 0.000 -0.000 0.000 3/19965 940.0 0.260 0.260 0.327 0.000 -0.000 0.000 3/19965 950.0 0.258 0.258 0.324 0.000 -0.000 0.000 3/19965 960.0 0.255 0.255 0.322 0.000 -0.000 0.000 3/19965 970.0 0.253 0.253 0.319 0.000 -0.000 0.000 3/19965 980.0 0.250 0.250 0.317 0.000 -0.000 0.000 3/19965 990.0 0.248 0.248 0.314 0.000 -0.000 0.000 3/19965 1000.0 0.246 0.246 0.312 0.000 -0.000 0.000 3/19965 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:15:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|