----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:40:03]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.967630714999999 2.967630714999999 5.871516110000000 b 2.967630714999999 -2.967630714999999 5.871516110000000 c 2.967630714999999 2.967630714999999 -5.871516110000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 *2 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 *3 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 *4 Te 0.09555864891080 0.59403741470103 0.95978379994212 127.600 5 Te 0.86422515103132 0.90444135108920 0.49847876579024 127.600 6 Te 0.40596258529897 0.36574638524108 0.50152123420976 127.600 7 Te 0.63425361475892 0.13577484896868 0.04021620005788 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.935261429999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.935261429999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.743032220000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 *3 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 2 *4 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 3 5 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 2 6 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 3 *7 Te 0.22913128286618 0.73065251707594 0.36490613183486 127.600 > 4 8 Te 0.76934748292406 0.72913128286618 0.13509386816514 127.600 > 5 9 Te 0.23065251707594 0.27086871713382 0.13509386816514 127.600 > 6 10 Te 0.77086871713382 0.26934748292406 0.36490613183486 127.600 > 7 11 Te 0.72913128286618 0.23065251707594 0.86490613183486 127.600 > 4 12 Te 0.26934748292406 0.22913128286618 0.63509386816514 127.600 > 5 13 Te 0.73065251707594 0.77086871713382 0.63509386816514 127.600 > 6 14 Te 0.27086871713382 0.76934748292406 0.86490613183486 127.600 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.870522859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.870522859999998 0.000000000000000 c 0.000000000000000 0.000000000000000 23.486064440000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 7 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 8 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 9 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 1 10 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 1 11 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 1 12 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 1 13 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 1 14 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 1 15 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 1 16 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 1 *17 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 2 18 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 2 19 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 2 20 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 2 21 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 2 22 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 2 23 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 2 24 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 2 *25 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 3 26 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 3 27 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 3 28 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 3 29 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 3 30 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 3 31 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 3 32 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 3 33 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 2 34 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 2 35 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 2 36 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 2 37 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 2 38 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 2 39 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 2 40 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 2 41 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 3 42 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 3 43 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 3 44 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 3 45 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 3 46 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 3 47 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 3 48 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 3 *49 Te 0.11456564143309 0.36532625853797 0.18245306591743 127.600 > 4 50 Te 0.61456564143309 0.36532625853797 0.18245306591743 127.600 > 4 51 Te 0.11456564143309 0.86532625853797 0.18245306591743 127.600 > 4 52 Te 0.61456564143309 0.86532625853797 0.18245306591743 127.600 > 4 53 Te 0.11456564143309 0.36532625853797 0.68245306591743 127.600 > 4 54 Te 0.61456564143309 0.36532625853797 0.68245306591743 127.600 > 4 55 Te 0.11456564143309 0.86532625853797 0.68245306591743 127.600 > 4 56 Te 0.61456564143309 0.86532625853797 0.68245306591743 127.600 > 4 57 Te 0.38467374146203 0.36456564143309 0.06754693408257 127.600 > 5 58 Te 0.88467374146203 0.36456564143309 0.06754693408257 127.600 > 5 59 Te 0.38467374146203 0.86456564143309 0.06754693408257 127.600 > 5 60 Te 0.88467374146203 0.86456564143309 0.06754693408257 127.600 > 5 61 Te 0.38467374146203 0.36456564143309 0.56754693408257 127.600 > 5 62 Te 0.88467374146203 0.36456564143309 0.56754693408257 127.600 > 5 63 Te 0.38467374146203 0.86456564143309 0.56754693408257 127.600 > 5 64 Te 0.88467374146203 0.86456564143309 0.56754693408257 127.600 > 5 65 Te 0.11532625853797 0.13543435856691 0.06754693408257 127.600 > 6 66 Te 0.61532625853797 0.13543435856691 0.06754693408257 127.600 > 6 67 Te 0.11532625853797 0.63543435856691 0.06754693408257 127.600 > 6 68 Te 0.61532625853797 0.63543435856691 0.06754693408257 127.600 > 6 69 Te 0.11532625853797 0.13543435856691 0.56754693408257 127.600 > 6 70 Te 0.61532625853797 0.13543435856691 0.56754693408257 127.600 > 6 71 Te 0.11532625853797 0.63543435856691 0.56754693408257 127.600 > 6 72 Te 0.61532625853797 0.63543435856691 0.56754693408257 127.600 > 6 73 Te 0.38543435856691 0.13467374146203 0.18245306591743 127.600 > 7 74 Te 0.88543435856691 0.13467374146203 0.18245306591743 127.600 > 7 75 Te 0.38543435856691 0.63467374146203 0.18245306591743 127.600 > 7 76 Te 0.88543435856691 0.63467374146203 0.18245306591743 127.600 > 7 77 Te 0.38543435856691 0.13467374146203 0.68245306591743 127.600 > 7 78 Te 0.88543435856691 0.13467374146203 0.68245306591743 127.600 > 7 79 Te 0.38543435856691 0.63467374146203 0.68245306591743 127.600 > 7 80 Te 0.88543435856691 0.63467374146203 0.68245306591743 127.600 > 7 81 Te 0.36456564143309 0.11532625853797 0.43245306591743 127.600 > 4 82 Te 0.86456564143309 0.11532625853797 0.43245306591743 127.600 > 4 83 Te 0.36456564143309 0.61532625853797 0.43245306591743 127.600 > 4 84 Te 0.86456564143309 0.61532625853797 0.43245306591743 127.600 > 4 85 Te 0.36456564143309 0.11532625853797 0.93245306591743 127.600 > 4 86 Te 0.86456564143309 0.11532625853797 0.93245306591743 127.600 > 4 87 Te 0.36456564143309 0.61532625853797 0.93245306591743 127.600 > 4 88 Te 0.86456564143309 0.61532625853797 0.93245306591743 127.600 > 4 89 Te 0.13467374146203 0.11456564143309 0.31754693408257 127.600 > 5 90 Te 0.63467374146203 0.11456564143309 0.31754693408257 127.600 > 5 91 Te 0.13467374146203 0.61456564143309 0.31754693408257 127.600 > 5 92 Te 0.63467374146203 0.61456564143309 0.31754693408257 127.600 > 5 93 Te 0.13467374146203 0.11456564143309 0.81754693408257 127.600 > 5 94 Te 0.63467374146203 0.11456564143309 0.81754693408257 127.600 > 5 95 Te 0.13467374146203 0.61456564143309 0.81754693408257 127.600 > 5 96 Te 0.63467374146203 0.61456564143309 0.81754693408257 127.600 > 5 97 Te 0.36532625853797 0.38543435856691 0.31754693408257 127.600 > 6 98 Te 0.86532625853797 0.38543435856691 0.31754693408257 127.600 > 6 99 Te 0.36532625853797 0.88543435856691 0.31754693408257 127.600 > 6 100 Te 0.86532625853797 0.88543435856691 0.31754693408257 127.600 > 6 101 Te 0.36532625853797 0.38543435856691 0.81754693408257 127.600 > 6 102 Te 0.86532625853797 0.38543435856691 0.81754693408257 127.600 > 6 103 Te 0.36532625853797 0.88543435856691 0.81754693408257 127.600 > 6 104 Te 0.86532625853797 0.88543435856691 0.81754693408257 127.600 > 6 105 Te 0.13543435856691 0.38467374146203 0.43245306591743 127.600 > 7 106 Te 0.63543435856691 0.38467374146203 0.43245306591743 127.600 > 7 107 Te 0.13543435856691 0.88467374146203 0.43245306591743 127.600 > 7 108 Te 0.63543435856691 0.88467374146203 0.43245306591743 127.600 > 7 109 Te 0.13543435856691 0.38467374146203 0.93245306591743 127.600 > 7 110 Te 0.63543435856691 0.38467374146203 0.93245306591743 127.600 > 7 111 Te 0.13543435856691 0.88467374146203 0.93245306591743 127.600 > 7 112 Te 0.63543435856691 0.88467374146203 0.93245306591743 127.600 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.9762732 0.0000002 0.0000000 -0.0000002 11.9762732 0.0000000 0.0000000 0.0000000 11.2068120 -------------------------- Born effective charges -------------------------- 1 Zn 2.1078256 0.3369198 0.0000000 -0.3369198 2.1078256 0.0000000 0.0000000 0.0000000 1.9297521 2 Ga 2.5221472 -0.5700984 0.0000000 0.5700984 2.5221472 0.0000000 0.0000000 0.0000000 2.5728546 3 Ga 2.4913535 0.2147584 0.0000000 -0.2147584 2.4913535 0.0000000 0.0000000 0.0000000 2.7359464 4 Te -1.9570266 0.4326883 0.4421542 0.4234782 -1.6036366 0.4819656 0.3373761 0.4524043 -1.8096383 5 Te -1.6036366 -0.4234782 0.4819656 -0.4326883 -1.9570266 -0.4421542 0.4524043 -0.3373761 -1.8096383 6 Te -1.6036366 -0.4234782 -0.4819656 -0.4326883 -1.9570266 0.4421542 -0.4524043 0.3373761 -1.8096383 7 Te -1.9570266 0.4326883 -0.4421542 0.4234782 -1.6036366 -0.4819656 -0.3373761 -0.4524043 -1.8096383 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 0.991 Solver_block: 200 / 240 - Time: 0.957 Solver_block: 240 / 240 - Time: 0.446 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.415 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:40:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:40:17]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.967630714999999 2.967630714999999 5.871516110000000 b 2.967630714999999 -2.967630714999999 5.871516110000000 c 2.967630714999999 2.967630714999999 -5.871516110000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 2 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 3 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 4 Te 0.09555864891080 0.59403741470103 0.95978379994212 127.600 5 Te 0.86422515103132 0.90444135108920 0.49847876579024 127.600 6 Te 0.40596258529897 0.36574638524108 0.50152123420976 127.600 7 Te 0.63425361475892 0.13577484896868 0.04021620005788 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.870522859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.870522859999998 0.000000000000000 c 0.000000000000000 0.000000000000000 23.486064440000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 7 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 8 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 9 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 1 10 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 1 11 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 1 12 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 1 13 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 1 14 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 1 15 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 1 16 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 1 17 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 17 18 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 17 19 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 17 20 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 17 21 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 17 22 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 17 23 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 17 24 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 17 25 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 25 26 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 25 27 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 25 28 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 25 29 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 25 30 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 25 31 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 25 32 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 25 33 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 17 34 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 17 35 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 17 36 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 17 37 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 17 38 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 17 39 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 17 40 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 17 41 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 25 42 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 25 43 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 25 44 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 25 45 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 25 46 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 25 47 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 25 48 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 25 49 Te 0.11456564143309 0.36532625853797 0.18245306591743 127.600 > 49 50 Te 0.61456564143309 0.36532625853797 0.18245306591743 127.600 > 49 51 Te 0.11456564143309 0.86532625853797 0.18245306591743 127.600 > 49 52 Te 0.61456564143309 0.86532625853797 0.18245306591743 127.600 > 49 53 Te 0.11456564143309 0.36532625853797 0.68245306591743 127.600 > 49 54 Te 0.61456564143309 0.36532625853797 0.68245306591743 127.600 > 49 55 Te 0.11456564143309 0.86532625853797 0.68245306591743 127.600 > 49 56 Te 0.61456564143309 0.86532625853797 0.68245306591743 127.600 > 49 57 Te 0.38467374146203 0.36456564143309 0.06754693408257 127.600 > 57 58 Te 0.88467374146203 0.36456564143309 0.06754693408257 127.600 > 57 59 Te 0.38467374146203 0.86456564143309 0.06754693408257 127.600 > 57 60 Te 0.88467374146203 0.86456564143309 0.06754693408257 127.600 > 57 61 Te 0.38467374146203 0.36456564143309 0.56754693408257 127.600 > 57 62 Te 0.88467374146203 0.36456564143309 0.56754693408257 127.600 > 57 63 Te 0.38467374146203 0.86456564143309 0.56754693408257 127.600 > 57 64 Te 0.88467374146203 0.86456564143309 0.56754693408257 127.600 > 57 65 Te 0.11532625853797 0.13543435856691 0.06754693408257 127.600 > 65 66 Te 0.61532625853797 0.13543435856691 0.06754693408257 127.600 > 65 67 Te 0.11532625853797 0.63543435856691 0.06754693408257 127.600 > 65 68 Te 0.61532625853797 0.63543435856691 0.06754693408257 127.600 > 65 69 Te 0.11532625853797 0.13543435856691 0.56754693408257 127.600 > 65 70 Te 0.61532625853797 0.13543435856691 0.56754693408257 127.600 > 65 71 Te 0.11532625853797 0.63543435856691 0.56754693408257 127.600 > 65 72 Te 0.61532625853797 0.63543435856691 0.56754693408257 127.600 > 65 73 Te 0.38543435856691 0.13467374146203 0.18245306591743 127.600 > 73 74 Te 0.88543435856691 0.13467374146203 0.18245306591743 127.600 > 73 75 Te 0.38543435856691 0.63467374146203 0.18245306591743 127.600 > 73 76 Te 0.88543435856691 0.63467374146203 0.18245306591743 127.600 > 73 77 Te 0.38543435856691 0.13467374146203 0.68245306591743 127.600 > 73 78 Te 0.88543435856691 0.13467374146203 0.68245306591743 127.600 > 73 79 Te 0.38543435856691 0.63467374146203 0.68245306591743 127.600 > 73 80 Te 0.88543435856691 0.63467374146203 0.68245306591743 127.600 > 73 81 Te 0.36456564143309 0.11532625853797 0.43245306591743 127.600 > 49 82 Te 0.86456564143309 0.11532625853797 0.43245306591743 127.600 > 49 83 Te 0.36456564143309 0.61532625853797 0.43245306591743 127.600 > 49 84 Te 0.86456564143309 0.61532625853797 0.43245306591743 127.600 > 49 85 Te 0.36456564143309 0.11532625853797 0.93245306591743 127.600 > 49 86 Te 0.86456564143309 0.11532625853797 0.93245306591743 127.600 > 49 87 Te 0.36456564143309 0.61532625853797 0.93245306591743 127.600 > 49 88 Te 0.86456564143309 0.61532625853797 0.93245306591743 127.600 > 49 89 Te 0.13467374146203 0.11456564143309 0.31754693408257 127.600 > 57 90 Te 0.63467374146203 0.11456564143309 0.31754693408257 127.600 > 57 91 Te 0.13467374146203 0.61456564143309 0.31754693408257 127.600 > 57 92 Te 0.63467374146203 0.61456564143309 0.31754693408257 127.600 > 57 93 Te 0.13467374146203 0.11456564143309 0.81754693408257 127.600 > 57 94 Te 0.63467374146203 0.11456564143309 0.81754693408257 127.600 > 57 95 Te 0.13467374146203 0.61456564143309 0.81754693408257 127.600 > 57 96 Te 0.63467374146203 0.61456564143309 0.81754693408257 127.600 > 57 97 Te 0.36532625853797 0.38543435856691 0.31754693408257 127.600 > 65 98 Te 0.86532625853797 0.38543435856691 0.31754693408257 127.600 > 65 99 Te 0.36532625853797 0.88543435856691 0.31754693408257 127.600 > 65 100 Te 0.86532625853797 0.88543435856691 0.31754693408257 127.600 > 65 101 Te 0.36532625853797 0.38543435856691 0.81754693408257 127.600 > 65 102 Te 0.86532625853797 0.38543435856691 0.81754693408257 127.600 > 65 103 Te 0.36532625853797 0.88543435856691 0.81754693408257 127.600 > 65 104 Te 0.86532625853797 0.88543435856691 0.81754693408257 127.600 > 65 105 Te 0.13543435856691 0.38467374146203 0.43245306591743 127.600 > 73 106 Te 0.63543435856691 0.38467374146203 0.43245306591743 127.600 > 73 107 Te 0.13543435856691 0.88467374146203 0.43245306591743 127.600 > 73 108 Te 0.63543435856691 0.88467374146203 0.43245306591743 127.600 > 73 109 Te 0.13543435856691 0.38467374146203 0.93245306591743 127.600 > 73 110 Te 0.63543435856691 0.38467374146203 0.93245306591743 127.600 > 73 111 Te 0.13543435856691 0.88467374146203 0.93245306591743 127.600 > 73 112 Te 0.63543435856691 0.88467374146203 0.93245306591743 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.9762732 0.0000002 0.0000000 -0.0000002 11.9762732 0.0000000 0.0000000 0.0000000 11.2068120 -------------------------- Born effective charges -------------------------- 1 Zn 2.1078256 0.3369198 0.0000000 -0.3369198 2.1078256 0.0000000 0.0000000 0.0000000 1.9297521 2 Ga 2.5221472 -0.5700984 0.0000000 0.5700984 2.5221472 0.0000000 0.0000000 0.0000000 2.5728546 3 Ga 2.4913535 0.2147584 0.0000000 -0.2147584 2.4913535 0.0000000 0.0000000 0.0000000 2.7359464 4 Te -1.9570266 0.4326883 0.4421542 0.4234782 -1.6036366 0.4819656 0.3373761 0.4524043 -1.8096383 5 Te -1.6036366 -0.4234782 0.4819656 -0.4326883 -1.9570266 -0.4421542 0.4524043 -0.3373761 -1.8096383 6 Te -1.6036366 -0.4234782 -0.4819656 -0.4326883 -1.9570266 0.4421542 -0.4524043 0.3373761 -1.8096383 7 Te -1.9570266 0.4326883 -0.4421542 0.4234782 -1.6036366 -0.4819656 -0.3373761 -0.4524043 -1.8096383 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000005 (xxz) 0.00000005 (xxz) 0.00000005 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000004 (yx) -0.00000004 (yx) 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 01:40:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:40:28]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.967630714999999 2.967630714999999 5.871516110000000 b 2.967630714999999 -2.967630714999999 5.871516110000000 c 2.967630714999999 2.967630714999999 -5.871516110000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 2 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 3 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 4 Te 0.09555864891080 0.59403741470103 0.95978379994212 127.600 5 Te 0.86422515103132 0.90444135108920 0.49847876579024 127.600 6 Te 0.40596258529897 0.36574638524108 0.50152123420976 127.600 7 Te 0.63425361475892 0.13577484896868 0.04021620005788 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.870522859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.870522859999998 0.000000000000000 c 0.000000000000000 0.000000000000000 23.486064440000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 1 5 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 1 6 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 1 7 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 8 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 9 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 1 10 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 1 11 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 1 12 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 1 13 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 1 14 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 1 15 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 1 16 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 1 17 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 17 18 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 17 19 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 17 20 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 17 21 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 17 22 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 17 23 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 17 24 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 17 25 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 25 26 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 25 27 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 25 28 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 25 29 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 25 30 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 25 31 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 25 32 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 25 33 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 17 34 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 17 35 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 17 36 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 17 37 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 17 38 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 17 39 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 17 40 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 17 41 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 25 42 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 25 43 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 25 44 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 25 45 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 25 46 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 25 47 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 25 48 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 25 49 Te 0.11456564143309 0.36532625853797 0.18245306591743 127.600 > 49 50 Te 0.61456564143309 0.36532625853797 0.18245306591743 127.600 > 49 51 Te 0.11456564143309 0.86532625853797 0.18245306591743 127.600 > 49 52 Te 0.61456564143309 0.86532625853797 0.18245306591743 127.600 > 49 53 Te 0.11456564143309 0.36532625853797 0.68245306591743 127.600 > 49 54 Te 0.61456564143309 0.36532625853797 0.68245306591743 127.600 > 49 55 Te 0.11456564143309 0.86532625853797 0.68245306591743 127.600 > 49 56 Te 0.61456564143309 0.86532625853797 0.68245306591743 127.600 > 49 57 Te 0.38467374146203 0.36456564143309 0.06754693408257 127.600 > 57 58 Te 0.88467374146203 0.36456564143309 0.06754693408257 127.600 > 57 59 Te 0.38467374146203 0.86456564143309 0.06754693408257 127.600 > 57 60 Te 0.88467374146203 0.86456564143309 0.06754693408257 127.600 > 57 61 Te 0.38467374146203 0.36456564143309 0.56754693408257 127.600 > 57 62 Te 0.88467374146203 0.36456564143309 0.56754693408257 127.600 > 57 63 Te 0.38467374146203 0.86456564143309 0.56754693408257 127.600 > 57 64 Te 0.88467374146203 0.86456564143309 0.56754693408257 127.600 > 57 65 Te 0.11532625853797 0.13543435856691 0.06754693408257 127.600 > 65 66 Te 0.61532625853797 0.13543435856691 0.06754693408257 127.600 > 65 67 Te 0.11532625853797 0.63543435856691 0.06754693408257 127.600 > 65 68 Te 0.61532625853797 0.63543435856691 0.06754693408257 127.600 > 65 69 Te 0.11532625853797 0.13543435856691 0.56754693408257 127.600 > 65 70 Te 0.61532625853797 0.13543435856691 0.56754693408257 127.600 > 65 71 Te 0.11532625853797 0.63543435856691 0.56754693408257 127.600 > 65 72 Te 0.61532625853797 0.63543435856691 0.56754693408257 127.600 > 65 73 Te 0.38543435856691 0.13467374146203 0.18245306591743 127.600 > 73 74 Te 0.88543435856691 0.13467374146203 0.18245306591743 127.600 > 73 75 Te 0.38543435856691 0.63467374146203 0.18245306591743 127.600 > 73 76 Te 0.88543435856691 0.63467374146203 0.18245306591743 127.600 > 73 77 Te 0.38543435856691 0.13467374146203 0.68245306591743 127.600 > 73 78 Te 0.88543435856691 0.13467374146203 0.68245306591743 127.600 > 73 79 Te 0.38543435856691 0.63467374146203 0.68245306591743 127.600 > 73 80 Te 0.88543435856691 0.63467374146203 0.68245306591743 127.600 > 73 81 Te 0.36456564143309 0.11532625853797 0.43245306591743 127.600 > 49 82 Te 0.86456564143309 0.11532625853797 0.43245306591743 127.600 > 49 83 Te 0.36456564143309 0.61532625853797 0.43245306591743 127.600 > 49 84 Te 0.86456564143309 0.61532625853797 0.43245306591743 127.600 > 49 85 Te 0.36456564143309 0.11532625853797 0.93245306591743 127.600 > 49 86 Te 0.86456564143309 0.11532625853797 0.93245306591743 127.600 > 49 87 Te 0.36456564143309 0.61532625853797 0.93245306591743 127.600 > 49 88 Te 0.86456564143309 0.61532625853797 0.93245306591743 127.600 > 49 89 Te 0.13467374146203 0.11456564143309 0.31754693408257 127.600 > 57 90 Te 0.63467374146203 0.11456564143309 0.31754693408257 127.600 > 57 91 Te 0.13467374146203 0.61456564143309 0.31754693408257 127.600 > 57 92 Te 0.63467374146203 0.61456564143309 0.31754693408257 127.600 > 57 93 Te 0.13467374146203 0.11456564143309 0.81754693408257 127.600 > 57 94 Te 0.63467374146203 0.11456564143309 0.81754693408257 127.600 > 57 95 Te 0.13467374146203 0.61456564143309 0.81754693408257 127.600 > 57 96 Te 0.63467374146203 0.61456564143309 0.81754693408257 127.600 > 57 97 Te 0.36532625853797 0.38543435856691 0.31754693408257 127.600 > 65 98 Te 0.86532625853797 0.38543435856691 0.31754693408257 127.600 > 65 99 Te 0.36532625853797 0.88543435856691 0.31754693408257 127.600 > 65 100 Te 0.86532625853797 0.88543435856691 0.31754693408257 127.600 > 65 101 Te 0.36532625853797 0.38543435856691 0.81754693408257 127.600 > 65 102 Te 0.86532625853797 0.38543435856691 0.81754693408257 127.600 > 65 103 Te 0.36532625853797 0.88543435856691 0.81754693408257 127.600 > 65 104 Te 0.86532625853797 0.88543435856691 0.81754693408257 127.600 > 65 105 Te 0.13543435856691 0.38467374146203 0.43245306591743 127.600 > 73 106 Te 0.63543435856691 0.38467374146203 0.43245306591743 127.600 > 73 107 Te 0.13543435856691 0.88467374146203 0.43245306591743 127.600 > 73 108 Te 0.63543435856691 0.88467374146203 0.43245306591743 127.600 > 73 109 Te 0.13543435856691 0.38467374146203 0.93245306591743 127.600 > 73 110 Te 0.63543435856691 0.38467374146203 0.93245306591743 127.600 > 73 111 Te 0.13543435856691 0.88467374146203 0.93245306591743 127.600 > 73 112 Te 0.63543435856691 0.88467374146203 0.93245306591743 127.600 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.9762732 0.0000002 0.0000000 -0.0000002 11.9762732 0.0000000 0.0000000 0.0000000 11.2068120 -------------------------- Born effective charges -------------------------- 1 Zn 2.1078256 0.3369198 0.0000000 -0.3369198 2.1078256 0.0000000 0.0000000 0.0000000 1.9297521 2 Ga 2.5221472 -0.5700984 0.0000000 0.5700984 2.5221472 0.0000000 0.0000000 0.0000000 2.5728546 3 Ga 2.4913535 0.2147584 0.0000000 -0.2147584 2.4913535 0.0000000 0.0000000 0.0000000 2.7359464 4 Te -1.9570266 0.4326883 0.4421542 0.4234782 -1.6036366 0.4819656 0.3373761 0.4524043 -1.8096383 5 Te -1.6036366 -0.4234782 0.4819656 -0.4326883 -1.9570266 -0.4421542 0.4524043 -0.3373761 -1.8096383 6 Te -1.6036366 -0.4234782 -0.4819656 -0.4326883 -1.9570266 0.4421542 -0.4524043 0.3373761 -1.8096383 7 Te -1.9570266 0.4326883 -0.4421542 0.4234782 -1.6036366 -0.4819656 -0.3373761 -0.4524043 -1.8096383 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (xxz) 0.00000005 (xxz) 0.00000005 (xzx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... Generalized regular grid: [ 4 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 4 4 0 ] 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: 0.70, Number of G-points: 297, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/86) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 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 1.703 ( -0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 -0.000) 0.000 2.243 ( -0.000 0.000 0.000) 0.000 2.243 ( -0.000 0.000 0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 -0.000) 0.000 4.982 ( 0.000 0.000 0.000) 0.000 4.982 ( 0.000 0.000 0.000) 0.000 5.333 ( -0.000 0.000 -0.000) 0.000 5.565 ( -0.000 0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 6.162 ( 0.000 0.000 0.000) 0.000 6.162 ( 0.000 0.000 0.000) 0.000 6.421 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/86) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 15.706 0.443 0.166) 15.713 0.964 ( 13.785 -0.128 11.936) 18.235 1.343 ( 15.319 -0.588 11.704) 19.287 1.758 ( 0.785 -1.658 0.697) 1.963 1.863 ( -3.332 2.085 -1.965) 4.394 1.934 ( 7.104 -0.089 -2.122) 7.415 2.109 ( -1.886 0.275 -2.777) 3.368 2.269 ( 0.457 -0.596 -1.286) 1.489 2.677 ( -1.197 0.290 -3.023) 3.264 3.115 ( -0.560 0.098 2.174) 2.247 3.739 ( -6.379 -0.210 0.516) 6.403 3.996 ( -3.595 0.039 -3.529) 5.037 5.043 ( 2.239 0.310 -0.268) 2.276 5.099 ( 2.117 -0.192 -0.595) 2.207 5.351 ( -3.247 -0.096 3.745) 4.958 5.422 ( -5.483 0.055 0.373) 5.496 5.822 ( 1.535 0.897 -0.739) 1.926 5.971 ( 2.922 -1.629 -1.025) 3.499 6.229 ( 0.329 0.340 1.992) 2.048 6.292 ( -4.363 0.623 2.088) 4.877 6.485 ( -0.070 -0.281 -0.895) 0.941 ======================= Grid point 2 (3/86) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 -0.000 0.000) 0.000 1.596 ( -0.000 -0.000 0.000) 0.000 1.825 ( 0.000 -0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 -0.000 0.000) 0.000 2.331 ( 0.000 -0.000 0.000) 0.000 2.590 ( 0.000 -0.000 0.000) 0.000 3.218 ( 0.000 -0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 -0.000 0.000) 0.000 5.134 ( -0.000 0.000 -0.000) 0.000 5.135 ( 0.000 -0.000 0.000) 0.000 5.249 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 -0.000 0.000) 0.000 5.857 ( 0.000 0.000 0.000) 0.000 6.033 ( 0.000 0.000 0.000) 0.000 6.139 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 -0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/86) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 10.604 11.046 -0.000) 15.312 0.652 ( 15.274 15.408 -0.000) 21.696 0.927 ( 19.493 19.230 0.000) 27.382 1.720 ( -0.366 1.367 -0.000) 1.415 1.842 ( 4.294 2.986 0.000) 5.230 2.005 ( -5.738 -5.897 0.000) 8.228 2.160 ( -2.709 -3.176 0.000) 4.174 2.264 ( -1.454 -1.079 -0.000) 1.811 2.743 ( -1.405 -1.549 0.000) 2.091 3.092 ( 1.543 1.457 0.000) 2.123 3.802 ( -1.505 -1.337 -0.000) 2.013 4.095 ( -2.219 -2.240 0.000) 3.153 4.994 ( 0.838 0.127 0.000) 0.847 5.130 ( 1.781 2.449 -0.000) 3.028 5.314 ( -0.596 -0.614 0.000) 0.856 5.499 ( -2.720 -2.798 0.000) 3.903 5.806 ( 1.466 0.273 0.000) 1.492 5.945 ( 0.142 2.123 -0.000) 2.128 6.200 ( 1.689 1.421 0.000) 2.207 6.344 ( -2.800 -3.413 0.000) 4.415 6.466 ( -0.799 -0.596 -0.000) 0.996 ======================= Grid point 6 (5/86) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 10.502 -0.699 1.569) 10.642 1.187 ( 9.178 1.901 -0.895) 9.415 1.495 ( -0.517 0.603 6.822) 6.868 1.688 ( -1.102 -4.726 -0.272) 4.861 1.813 ( 0.846 -5.177 1.420) 5.434 2.028 ( 2.289 -4.813 -0.763) 5.384 2.124 ( -0.434 -3.173 -0.662) 3.271 2.247 ( 2.399 -0.590 0.562) 2.534 2.666 ( -1.371 2.969 -0.070) 3.271 3.194 ( 4.104 4.909 0.773) 6.445 3.646 ( -5.184 4.883 -2.858) 7.674 3.925 ( -2.796 0.438 -1.398) 3.157 5.069 ( 2.440 -1.523 -0.490) 2.918 5.159 ( -0.578 1.269 -0.058) 1.396 5.316 ( -2.152 1.185 1.424) 2.840 5.333 ( -1.500 2.135 0.934) 2.771 5.863 ( 0.319 0.633 -0.008) 0.709 5.998 ( 2.726 -0.973 -1.226) 3.144 6.190 ( -3.453 0.859 0.849) 3.659 6.266 ( -0.161 0.823 1.242) 1.498 6.475 ( 1.205 -2.087 -0.928) 2.582 ======================= Grid point 7 (6/86) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -8.432 1.097 1.122) 8.576 1.301 ( -6.506 -6.585 -5.811) 10.929 1.645 ( 1.037 -3.644 1.711) 4.157 1.704 ( -1.934 -2.660 -4.523) 5.592 1.798 ( -3.024 -7.174 1.034) 7.854 1.976 ( 4.665 -0.262 -1.887) 5.039 2.123 ( -1.295 1.631 4.575) 5.026 2.269 ( -0.998 -2.324 -2.211) 3.359 2.629 ( -1.975 4.875 2.696) 5.911 3.238 ( -3.580 5.640 -4.048) 7.811 3.601 ( 6.874 3.104 1.732) 7.738 3.882 ( 0.118 -0.154 2.488) 2.496 5.063 ( -2.125 -1.988 -0.568) 2.965 5.156 ( -0.004 1.652 0.733) 1.807 5.332 ( 3.499 1.281 -0.583) 3.771 5.361 ( 1.487 1.969 -0.957) 2.647 5.834 ( -1.610 0.263 0.631) 1.749 6.028 ( -2.080 0.240 0.663) 2.196 6.187 ( 4.627 -0.831 -1.866) 5.058 6.291 ( 1.190 0.868 -1.044) 1.805 6.475 ( -0.476 -1.493 -0.677) 1.707 ======================= Grid point 8 (7/86) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -7.621 10.553 -7.236) 14.893 0.662 ( -8.843 6.365 -11.996) 16.205 1.192 ( -15.470 15.111 -16.529) 27.219 1.701 ( -0.981 -0.392 1.819) 2.103 1.828 ( -2.248 3.984 1.345) 4.768 1.952 ( 3.531 -4.208 4.032) 6.814 2.136 ( 2.560 -1.731 2.293) 3.848 2.260 ( -0.529 -0.106 1.406) 1.506 2.688 ( 0.128 0.080 4.894) 4.896 3.136 ( 0.140 -0.092 -3.471) 3.475 3.823 ( 2.481 -2.617 -2.000) 4.124 4.039 ( 2.123 -2.074 4.727) 5.582 4.993 ( -0.337 0.466 -0.020) 0.575 5.094 ( -3.291 3.230 1.598) 4.880 5.403 ( 3.304 -3.386 -5.224) 7.048 5.502 ( 2.788 -2.761 -0.103) 3.925 5.799 ( -0.317 1.645 0.639) 1.793 5.926 ( -2.697 0.741 1.710) 3.278 6.236 ( -0.953 1.201 -3.377) 3.709 6.314 ( 0.028 0.695 0.471) 0.840 6.501 ( 3.422 -3.771 -1.895) 5.434 ======================= Grid point 9 (8/86) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 7.390 7.903 -0.000) 10.820 1.269 ( 13.115 13.564 -0.000) 18.868 1.476 ( 3.542 5.357 -0.000) 6.423 1.631 ( -7.295 -9.034 0.000) 11.612 1.717 ( -3.723 1.154 -0.000) 3.898 1.853 ( -1.065 -7.946 0.000) 8.017 2.057 ( -8.408 -7.965 -0.000) 11.581 2.215 ( 3.631 4.744 -0.000) 5.974 2.713 ( 0.612 0.555 0.000) 0.826 3.203 ( 4.180 3.734 0.000) 5.605 3.809 ( 1.878 2.620 -0.000) 3.224 4.005 ( -1.550 -1.659 0.000) 2.270 5.013 ( 0.860 -0.204 0.000) 0.884 5.204 ( -0.078 0.426 -0.000) 0.433 5.315 ( 0.838 0.956 -0.000) 1.271 5.388 ( -1.263 -0.977 -0.000) 1.597 5.847 ( 1.525 0.373 0.000) 1.570 5.997 ( 0.055 2.437 -0.000) 2.438 6.215 ( -1.314 -3.943 0.000) 4.156 6.268 ( 0.603 1.933 -0.000) 2.025 6.437 ( -0.275 -0.224 -0.000) 0.355 ======================= Grid point 10 (9/86) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -2.941 -3.444 2.459) 5.153 1.298 ( 0.963 -0.695 -2.097) 2.410 1.503 ( -2.353 -6.955 4.293) 8.506 1.606 ( 1.812 -5.508 -1.415) 5.968 1.736 ( 7.211 1.347 -1.689) 7.528 1.821 ( -1.976 -10.839 4.147) 11.772 1.935 ( 0.021 -7.776 2.154) 8.069 2.263 ( -1.727 -2.161 -5.367) 6.038 2.784 ( 0.529 7.084 2.975) 7.702 3.446 ( 5.763 6.436 1.878) 8.841 3.708 ( -4.253 8.378 -5.053) 10.669 3.900 ( -2.414 1.901 -0.140) 3.076 5.063 ( -0.621 -2.656 -0.283) 2.742 5.113 ( 0.448 -1.517 0.125) 1.586 5.357 ( 0.431 3.146 0.541) 3.221 5.420 ( 1.002 4.370 0.566) 4.519 5.862 ( -1.041 0.649 0.532) 1.337 6.036 ( 1.123 -0.446 -1.345) 1.808 6.159 ( 0.162 -1.250 -1.153) 1.708 6.280 ( 0.727 0.219 0.708) 1.039 6.470 ( 0.487 0.424 -0.498) 0.816 ======================= Grid point 11 (10/86) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -3.681 4.983 -1.322) 6.335 1.084 ( -2.510 2.838 -6.535) 7.554 1.561 ( 1.793 -2.615 0.905) 3.298 1.628 ( 0.262 -2.782 -1.038) 2.981 1.705 ( 2.318 -0.884 -0.662) 2.568 2.055 ( 1.550 -0.431 1.836) 2.441 2.163 ( 3.596 -2.834 2.088) 5.032 2.184 ( -1.590 -0.283 -3.394) 3.759 2.677 ( -4.825 5.575 2.252) 7.709 3.266 ( -5.142 5.023 -4.201) 8.326 3.730 ( 1.124 -1.649 1.378) 2.426 3.872 ( 0.790 -0.300 3.728) 3.823 5.011 ( -0.370 0.180 -0.214) 0.464 5.178 ( -0.755 0.626 0.832) 1.286 5.389 ( 1.418 -1.257 -1.186) 2.235 5.416 ( -0.109 0.423 -1.104) 1.187 5.837 ( -0.353 2.369 0.534) 2.454 5.960 ( -2.802 -0.455 0.992) 3.007 6.250 ( 3.790 -3.143 -1.700) 5.209 6.328 ( 1.144 0.050 -2.750) 2.979 6.445 ( -0.184 -0.600 -0.636) 0.893 ======================= Grid point 13 (11/86) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -1.339 -1.262 -0.000) 1.840 1.332 ( -5.696 -0.495 -0.000) 5.718 1.431 ( -2.110 -5.253 0.000) 5.661 1.537 ( -7.222 -2.998 -0.000) 7.820 1.551 ( -6.416 -11.107 0.000) 12.826 1.701 ( -0.808 -1.034 0.000) 1.312 1.848 ( 6.441 5.428 0.000) 8.423 2.343 ( 0.126 -0.021 0.000) 0.128 2.791 ( 2.934 3.016 -0.000) 4.207 3.416 ( 5.484 5.208 0.000) 7.562 3.921 ( 0.297 1.155 -0.000) 1.192 3.994 ( 2.255 2.029 0.000) 3.033 5.011 ( -0.237 -1.047 0.000) 1.074 5.107 ( -3.056 -2.862 -0.000) 4.187 5.384 ( 2.038 1.947 0.000) 2.819 5.454 ( 2.238 3.031 -0.000) 3.767 5.876 ( 0.191 0.621 -0.000) 0.650 6.048 ( 0.991 1.186 -0.000) 1.546 6.114 ( -0.822 -3.618 0.000) 3.710 6.287 ( -1.331 0.969 -0.000) 1.647 6.483 ( 2.258 1.839 0.000) 2.912 ======================= Grid point 14 (12/86) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 0.558 0.637 2.819) 2.944 1.203 ( 0.394 0.399 -0.699) 0.896 1.390 ( 3.813 -3.305 2.675) 5.711 1.611 ( 1.743 -3.235 0.759) 3.752 1.687 ( 6.233 -6.026 -1.843) 8.863 1.737 ( 4.130 -5.281 7.493) 10.055 1.954 ( 0.951 -0.531 -2.926) 3.122 2.173 ( 0.704 -0.946 -5.973) 6.088 2.880 ( -3.345 3.591 3.338) 5.935 3.589 ( -2.297 1.125 1.897) 3.184 3.766 ( -3.904 5.272 -4.181) 7.779 3.892 ( -3.651 3.586 -0.746) 5.172 5.012 ( 0.796 -0.566 -0.063) 0.979 5.103 ( 1.925 -2.670 0.328) 3.308 5.403 ( -1.311 1.157 0.261) 1.768 5.496 ( -1.098 1.980 0.017) 2.264 5.880 ( 0.267 2.096 0.587) 2.193 5.989 ( -2.806 -1.131 -0.603) 3.085 6.152 ( 2.658 -2.839 -1.316) 4.106 6.309 ( 2.542 -0.676 -0.925) 2.788 6.488 ( -1.936 1.484 -0.092) 2.441 ======================= Grid point 15 (13/86) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -1.693 8.556 0.973) 8.776 1.313 ( 6.617 5.635 -7.188) 11.278 1.600 ( 2.631 1.264 -1.782) 3.420 1.697 ( 5.116 1.271 -1.367) 5.446 1.802 ( 6.409 1.084 0.783) 6.547 2.011 ( -0.049 -3.725 3.449) 5.077 2.108 ( -0.843 0.561 0.731) 1.249 2.254 ( 1.356 2.073 -1.139) 2.726 2.649 ( -4.646 1.572 1.711) 5.195 3.235 ( -5.590 3.596 -3.198) 7.376 3.595 ( -2.996 -6.671 1.313) 7.430 3.887 ( 0.063 -0.340 2.029) 2.059 5.057 ( 1.416 2.644 0.574) 3.053 5.155 ( -0.876 -0.556 0.267) 1.071 5.333 ( -1.399 -3.401 -0.030) 3.677 5.370 ( -2.131 -1.583 -2.229) 3.466 5.863 ( -1.258 0.835 0.049) 1.511 5.969 ( 1.412 2.679 1.408) 3.339 6.209 ( 0.385 -4.310 -0.896) 4.419 6.302 ( -1.277 -1.616 -2.002) 2.873 6.469 ( 1.754 0.833 -0.609) 2.035 ======================= Grid point 16 (14/86) ======================= q-point: ( 0.00 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 3.371 10.703 3.840) 11.860 1.177 ( -1.937 10.058 -2.743) 10.604 1.548 ( 2.377 0.053 -8.296) 8.631 1.688 ( -5.515 -2.609 1.366) 6.252 1.802 ( -4.977 -0.536 -2.419) 5.560 1.934 ( -5.072 3.412 0.595) 6.142 2.177 ( -5.011 -1.404 -1.417) 5.393 2.252 ( 0.034 3.125 1.494) 3.464 2.663 ( 3.202 -0.630 0.592) 3.316 3.181 ( 4.731 3.415 -1.294) 5.977 3.661 ( 5.202 -4.741 3.276) 7.763 3.925 ( 0.443 -2.659 1.395) 3.035 5.055 ( -1.982 2.337 -0.203) 3.071 5.162 ( 1.618 -1.098 -0.133) 1.960 5.312 ( 0.909 -2.505 -0.960) 2.832 5.346 ( 2.495 -0.455 -0.518) 2.589 5.847 ( 0.217 1.384 0.468) 1.477 6.044 ( -0.014 1.404 0.734) 1.584 6.149 ( -0.573 -3.921 -1.542) 4.252 6.276 ( 1.636 0.785 -0.299) 1.839 6.477 ( -2.085 0.836 0.617) 2.329 ======================= Grid point 17 (15/86) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.000 0.000 -0.000) 0.000 1.199 ( 0.000 0.000 -0.000) 0.000 1.252 ( 0.000 0.000 -0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 -0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 -0.000) 0.000 3.554 ( 0.000 0.000 -0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 5.051 ( 0.000 0.000 -0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 -0.000) 0.000 5.886 ( 0.000 0.000 -0.000) 0.000 6.050 ( 0.000 0.000 0.000) 0.000 6.079 ( 0.000 0.000 -0.000) 0.000 6.280 ( 0.000 0.000 0.000) 0.000 6.539 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (16/86) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 3.592 2.276 3.093) 5.259 1.361 ( 0.080 -1.600 -5.670) 5.892 1.490 ( 7.742 1.450 1.349) 7.992 1.572 ( 6.650 2.562 2.704) 7.622 1.710 ( -1.247 -7.433 3.121) 8.158 1.831 ( 9.403 -0.609 -3.459) 10.038 1.919 ( 7.252 0.505 6.482) 9.740 2.262 ( 2.233 2.021 -5.104) 5.926 2.793 ( -6.478 -0.909 2.720) 7.084 3.423 ( -7.310 -4.869 1.981) 9.004 3.732 ( -7.849 3.620 -5.677) 10.341 3.903 ( -1.662 2.280 0.154) 2.825 5.060 ( 2.390 -1.096 -0.156) 2.634 5.099 ( 1.217 1.479 0.651) 2.023 5.352 ( -3.268 -0.492 0.432) 3.333 5.445 ( -3.721 -1.390 -0.114) 3.974 5.888 ( -0.944 -1.328 -0.195) 1.641 5.990 ( 0.583 3.856 0.286) 3.910 6.134 ( 1.070 -2.329 -0.257) 2.575 6.330 ( 0.170 -1.366 -1.500) 2.036 6.458 ( -0.516 -0.073 0.178) 0.550 ======================= Grid point 35 (17/86) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( -19.811 1.143 -0.000) 19.843 0.435 ( -19.717 -0.713 -0.000) 19.730 0.638 ( -29.054 -0.199 -0.000) 29.055 1.730 ( -1.996 1.211 -0.000) 2.335 1.778 ( -6.345 -1.073 -0.000) 6.435 2.073 ( 8.172 -0.024 0.000) 8.172 2.205 ( 3.398 -0.176 0.000) 3.402 2.273 ( -0.911 0.145 -0.000) 0.923 2.758 ( 1.738 -0.087 0.000) 1.740 3.074 ( -0.736 -0.021 -0.000) 0.736 3.817 ( 2.835 0.046 0.000) 2.836 4.119 ( 2.786 -0.006 0.000) 2.786 5.003 ( -1.811 -0.552 -0.000) 1.893 5.087 ( -0.853 0.556 -0.000) 1.018 5.322 ( 0.958 -0.014 0.000) 0.959 5.521 ( 3.898 -0.052 0.000) 3.899 5.801 ( -1.285 -0.679 -0.000) 1.453 5.934 ( -1.598 1.088 -0.000) 1.933 6.177 ( -1.315 -0.193 -0.000) 1.329 6.377 ( 3.986 -0.226 0.000) 3.992 6.487 ( -0.457 0.068 -0.000) 0.462 ======================= Grid point 36 (18/86) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 9.587 0.607 12.144) 15.484 0.664 ( 13.903 -0.318 16.111) 21.283 0.950 ( 19.752 -0.165 20.760) 28.656 1.717 ( 2.321 -1.129 -1.080) 2.798 1.759 ( 6.139 1.124 -1.777) 6.489 2.010 ( -7.090 -0.182 -5.325) 8.869 2.171 ( -2.690 0.549 -3.543) 4.483 2.245 ( 1.960 -0.415 -2.833) 3.469 2.689 ( -0.250 0.068 -6.153) 6.159 3.138 ( -1.247 0.014 4.743) 4.904 3.851 ( -3.964 -0.038 2.970) 4.953 4.063 ( -2.541 0.018 -4.721) 5.361 5.002 ( 1.581 0.048 -0.036) 1.582 5.039 ( 3.488 -0.028 -1.511) 3.801 5.456 ( -6.964 -0.047 5.905) 9.130 5.526 ( -4.627 0.002 0.483) 4.652 5.791 ( 1.291 0.719 -0.890) 1.725 5.905 ( 3.734 -0.967 -2.490) 4.590 6.216 ( 0.581 0.187 3.611) 3.662 6.303 ( 4.041 0.172 -0.620) 4.092 6.554 ( -6.162 -0.089 2.353) 6.597 ======================= Grid point 37 (19/86) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 9.180 0.617 0.498) 9.214 1.394 ( 5.581 0.624 6.456) 8.556 1.638 ( -1.490 -1.863 1.999) 3.112 1.773 ( 3.548 0.074 4.283) 5.562 1.910 ( -0.389 -0.853 -1.710) 1.951 1.973 ( 0.974 2.545 -2.838) 3.935 2.071 ( 3.928 -0.831 -0.210) 4.020 2.266 ( 3.882 -0.854 -1.303) 4.183 2.597 ( 0.041 0.819 -3.134) 3.240 3.174 ( 2.042 -0.089 3.014) 3.642 3.565 ( -8.594 -0.202 -0.545) 8.614 3.886 ( -1.022 0.166 -2.090) 2.332 5.090 ( 2.645 -0.881 -0.284) 2.802 5.127 ( 1.064 0.709 -0.262) 1.305 5.316 ( -4.830 0.001 0.191) 4.834 5.346 ( -2.585 0.260 1.801) 3.162 5.840 ( 1.482 0.760 -0.523) 1.746 6.005 ( 2.401 -1.674 -1.052) 3.110 6.204 ( -5.372 0.678 1.588) 5.643 6.284 ( -1.228 0.274 1.585) 2.023 6.493 ( 0.775 -0.151 0.713) 1.064 ======================= Grid point 38 (20/86) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -12.051 -0.360 3.278) 12.494 1.220 ( -10.040 0.329 -8.006) 12.846 1.494 ( -0.043 1.493 -8.347) 8.479 1.743 ( 3.334 0.250 -1.209) 3.555 1.866 ( -5.283 -0.594 -2.957) 6.083 2.037 ( -2.155 -3.637 5.023) 6.565 2.175 ( -5.931 2.748 3.885) 7.604 2.272 ( -0.495 0.188 -0.339) 0.629 2.632 ( 2.970 -0.225 0.373) 3.002 3.133 ( -2.696 -0.438 -0.869) 2.866 3.596 ( 6.825 0.470 1.943) 7.112 3.920 ( 3.447 0.009 1.020) 3.595 5.094 ( -2.454 -0.473 0.225) 2.509 5.128 ( -0.699 0.067 -0.311) 0.768 5.302 ( 3.825 0.005 -0.820) 3.912 5.316 ( 1.725 0.299 -0.989) 2.011 5.850 ( -1.008 -0.487 0.407) 1.191 6.027 ( -2.155 1.392 0.954) 2.737 6.166 ( 4.542 -1.078 -1.787) 4.999 6.257 ( -0.568 0.134 -0.797) 0.987 6.503 ( -1.087 0.062 1.261) 1.666 ======================= Grid point 40 (21/86) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 13.096 3.611 2.062) 13.740 0.913 ( 14.566 2.417 4.135) 15.333 1.455 ( 7.775 7.209 8.507) 13.594 1.704 ( 0.024 -2.762 -0.674) 2.843 1.807 ( -2.551 -5.525 -0.781) 6.136 1.969 ( 3.712 0.914 0.995) 3.950 2.114 ( -0.027 1.403 -1.676) 2.186 2.239 ( -1.254 -2.840 0.672) 3.176 2.686 ( -0.468 0.670 -2.200) 2.346 3.143 ( 1.049 2.373 1.363) 2.931 3.748 ( -4.344 1.075 -0.443) 4.497 3.985 ( -2.856 -0.998 -3.755) 4.822 5.021 ( 1.960 -1.055 -0.501) 2.282 5.148 ( 1.649 3.082 -0.542) 3.537 5.346 ( -1.933 -0.257 3.313) 3.844 5.419 ( -4.696 -0.599 0.418) 4.753 5.840 ( 1.795 0.469 -0.361) 1.890 5.949 ( 1.721 0.287 -1.125) 2.077 6.247 ( -0.476 0.887 1.643) 1.927 6.292 ( -2.759 -0.846 2.052) 3.541 6.456 ( 0.030 -1.824 -0.590) 1.917 ======================= Grid point 41 (22/86) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -1.163 0.806 0.571) 1.526 1.361 ( 0.326 -6.490 0.434) 6.513 1.630 ( 0.336 1.149 1.111) 1.633 1.717 ( 0.818 -8.649 -1.360) 8.793 1.857 ( 4.720 -4.533 5.904) 8.814 1.895 ( -5.657 -4.468 -7.518) 10.416 2.133 ( 0.745 -0.855 1.078) 1.564 2.272 ( 0.204 -5.084 -0.458) 5.109 2.660 ( -0.601 6.556 0.617) 6.613 3.295 ( 0.096 6.744 -0.992) 6.818 3.507 ( 0.177 5.059 0.770) 5.121 3.883 ( -0.125 0.642 0.185) 0.680 5.105 ( -0.339 -1.965 -0.134) 1.999 5.132 ( 0.628 -0.542 -0.459) 0.948 5.293 ( -0.091 3.216 -0.193) 3.223 5.350 ( -0.300 3.050 0.794) 3.166 5.862 ( -0.840 0.448 0.399) 1.032 6.026 ( 2.244 -0.716 -0.870) 2.512 6.146 ( -1.123 0.358 -0.267) 1.209 6.282 ( -0.305 0.976 0.692) 1.234 6.480 ( 0.132 -1.713 -0.078) 1.719 ======================= Grid point 43 (23/86) ======================= q-point: ( 0.06 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -14.443 5.004 0.601) 15.297 0.918 ( -13.149 1.129 -5.740) 14.392 1.475 ( -9.647 7.788 -10.016) 15.939 1.754 ( 0.581 -2.381 0.727) 2.557 1.762 ( 1.078 -5.817 3.239) 6.744 1.936 ( 1.367 -0.557 -2.792) 3.158 2.124 ( -2.823 2.484 1.759) 4.151 2.250 ( 1.253 -3.258 -0.835) 3.589 2.680 ( 0.718 0.793 2.521) 2.739 3.140 ( -0.780 2.343 -1.549) 2.915 3.754 ( 3.947 1.114 0.552) 4.138 3.984 ( 2.869 -0.995 3.828) 4.886 5.015 ( -1.506 -1.085 -0.231) 1.871 5.151 ( -1.877 3.127 1.022) 3.788 5.347 ( 1.873 -0.339 -3.176) 3.702 5.418 ( 4.655 -0.529 -0.377) 4.700 5.817 ( -1.286 0.589 0.614) 1.542 5.990 ( -3.080 0.045 0.958) 3.226 6.240 ( 2.036 0.822 -1.736) 2.799 6.274 ( 1.984 -0.715 -1.633) 2.668 6.464 ( -0.004 -1.795 0.192) 1.806 ======================= Grid point 44 (24/86) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.495 16.006 -0.000) 16.013 0.986 ( 12.481 15.551 -0.000) 19.940 1.306 ( 9.480 14.441 -0.000) 17.275 1.755 ( -1.349 -1.505 0.000) 2.022 1.814 ( -6.286 -3.356 -0.000) 7.126 1.909 ( -3.121 -2.088 -0.000) 3.755 2.139 ( 0.509 2.259 -0.000) 2.316 2.230 ( -4.572 -1.598 -0.000) 4.843 2.704 ( 0.075 -1.917 0.000) 1.919 3.125 ( 3.016 1.593 0.000) 3.411 3.763 ( 2.139 -2.309 0.000) 3.147 4.029 ( -0.798 -3.870 0.000) 3.951 5.013 ( -0.965 1.464 -0.000) 1.753 5.167 ( 3.001 0.906 0.000) 3.135 5.304 ( 0.276 -0.063 0.000) 0.283 5.412 ( -0.573 -4.820 0.000) 4.854 5.824 ( 0.388 1.266 -0.000) 1.324 6.000 ( 0.096 2.837 -0.000) 2.838 6.221 ( 1.015 -1.264 0.000) 1.621 6.258 ( -0.423 -2.475 0.000) 2.511 6.469 ( -2.295 0.623 -0.000) 2.378 ======================= Grid point 45 (25/86) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 7.031 -1.329 2.638) 7.626 1.291 ( 2.577 4.903 -6.503) 8.542 1.489 ( 2.102 -1.983 1.814) 3.412 1.567 ( -1.329 -4.813 0.011) 4.994 1.704 ( -1.434 -4.104 -0.499) 4.376 1.904 ( -4.171 -7.450 3.764) 9.331 1.953 ( -3.788 -9.908 6.417) 12.397 2.277 ( 1.208 1.404 -3.417) 3.886 2.751 ( 2.130 4.841 2.151) 5.710 3.319 ( 5.825 6.558 1.934) 8.982 3.774 ( -1.646 6.388 -4.335) 7.893 3.935 ( -1.119 0.443 -2.310) 2.605 5.038 ( 1.780 -1.507 -0.356) 2.360 5.158 ( -3.119 -1.436 -0.161) 3.437 5.350 ( 0.330 1.977 1.096) 2.284 5.398 ( 0.826 3.574 1.271) 3.882 5.873 ( 0.356 0.305 0.388) 0.608 5.997 ( 1.654 0.828 -1.631) 2.466 6.181 ( -1.759 -2.028 -0.230) 2.694 6.281 ( -0.517 0.310 1.170) 1.317 6.450 ( 1.161 0.461 -0.178) 1.261 ======================= Grid point 46 (26/86) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -6.552 2.954 4.979) 8.743 1.182 ( -5.253 -3.266 -3.276) 7.000 1.530 ( 1.050 -5.253 -0.202) 5.361 1.648 ( -0.671 -5.506 0.504) 5.570 1.681 ( -1.349 -2.003 -4.046) 4.712 1.932 ( 9.391 -4.109 -3.213) 10.742 2.095 ( 2.422 -4.720 3.622) 6.424 2.167 ( 2.165 -5.491 -0.092) 5.903 2.780 ( -4.125 7.963 -0.004) 8.968 3.390 ( -5.938 8.234 -5.252) 11.429 3.687 ( 2.836 4.611 3.716) 6.566 3.881 ( -1.177 0.064 2.449) 2.718 5.027 ( -1.225 -1.330 -0.383) 1.848 5.160 ( 2.230 -1.389 0.516) 2.677 5.366 ( 0.616 1.868 -0.793) 2.121 5.425 ( -0.650 3.555 -0.571) 3.659 5.852 ( -1.062 1.466 0.616) 1.913 6.014 ( -1.770 -1.328 0.328) 2.237 6.165 ( 3.545 -1.450 -1.738) 4.206 6.306 ( 0.819 -0.043 -0.459) 0.940 6.456 ( -0.583 0.333 -0.488) 0.830 ======================= Grid point 48 (27/86) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -1.106 8.071 -0.000) 8.147 1.422 ( -0.072 -5.981 0.000) 5.982 1.519 ( 8.736 8.316 0.000) 12.061 1.554 ( -9.473 0.502 -0.000) 9.486 1.665 ( -2.534 -8.380 0.000) 8.755 1.781 ( -8.243 3.939 -0.000) 9.136 1.903 ( -11.148 -5.906 -0.000) 12.616 2.312 ( 2.202 3.315 -0.000) 3.979 2.728 ( 2.947 1.029 0.000) 3.122 3.290 ( 6.231 4.695 0.000) 7.802 3.845 ( 6.278 0.380 0.000) 6.289 3.959 ( 1.001 -2.734 0.000) 2.912 5.022 ( -0.970 1.219 -0.000) 1.558 5.164 ( -1.544 -3.583 0.000) 3.901 5.335 ( 2.260 0.670 0.000) 2.357 5.399 ( 2.890 1.966 0.000) 3.496 5.863 ( 0.814 1.039 -0.000) 1.320 6.043 ( -0.479 0.976 -0.000) 1.087 6.126 ( -0.349 -3.177 0.000) 3.196 6.309 ( 0.229 1.918 -0.000) 1.932 6.446 ( 0.036 0.656 -0.000) 0.657 ======================= Grid point 49 (28/86) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -1.284 -0.976 6.262) 6.466 1.265 ( -4.308 -2.001 -0.788) 4.815 1.356 ( -1.705 -6.397 3.605) 7.538 1.511 ( 4.056 -3.770 0.277) 5.544 1.618 ( 0.758 -6.989 6.684) 9.700 1.683 ( 1.654 -5.087 0.598) 5.383 1.906 ( 3.477 3.668 -4.966) 7.085 2.205 ( -3.204 -3.198 -8.718) 9.823 2.907 ( 0.801 4.210 4.809) 6.442 3.567 ( 3.717 4.657 4.392) 7.402 3.843 ( -3.026 3.461 -3.931) 6.049 3.956 ( -1.493 3.519 -3.523) 5.199 5.006 ( -0.243 -2.457 0.104) 2.471 5.075 ( 0.199 -1.731 0.144) 1.748 5.415 ( 0.274 2.098 0.332) 2.142 5.500 ( 0.687 2.874 0.842) 3.073 5.881 ( -0.300 1.072 0.836) 1.393 6.033 ( -0.724 0.170 -1.843) 1.988 6.104 ( 1.096 -3.311 -0.849) 3.590 6.276 ( 0.481 -0.225 -0.074) 0.536 6.509 ( 0.113 2.357 -0.121) 2.363 ======================= Grid point 50 (29/86) ======================= q-point: ( 0.06 -0.56 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -1.403 6.533 3.174) 7.397 1.197 ( 2.596 5.903 -3.289) 7.239 1.518 ( 4.301 -0.913 -0.237) 4.403 1.599 ( 3.715 0.050 -0.296) 3.727 1.695 ( 3.801 -0.214 -3.007) 4.851 1.969 ( 4.488 -8.488 -0.694) 9.626 2.061 ( 4.467 -2.217 1.281) 5.149 2.179 ( 5.187 -1.778 1.196) 5.612 2.787 ( -7.409 4.028 -0.423) 8.444 3.388 ( -8.324 5.908 -4.395) 11.114 3.683 ( -4.863 -2.705 3.116) 6.378 3.884 ( 0.143 1.052 2.102) 2.355 5.031 ( 1.155 1.698 0.167) 2.060 5.151 ( 1.270 -2.698 0.480) 3.020 5.368 ( -1.791 -0.633 -0.357) 1.933 5.431 ( -3.227 0.678 -1.593) 3.662 5.883 ( -0.484 1.180 -0.479) 1.362 5.959 ( -0.644 1.051 1.663) 2.070 6.183 ( 2.086 -2.902 -0.510) 3.610 6.315 ( 0.636 -1.013 -2.020) 2.348 6.450 ( -0.705 0.740 -0.144) 1.032 ======================= Grid point 52 (30/86) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -4.632 -0.809 -0.000) 4.702 1.263 ( -7.375 -5.674 -0.000) 9.305 1.358 ( -7.529 -2.692 -0.000) 7.996 1.466 ( -2.181 4.108 -0.000) 4.651 1.532 ( -3.683 2.842 -0.000) 4.652 1.687 ( -7.032 0.590 -0.000) 7.057 1.969 ( 7.546 4.124 0.000) 8.599 2.304 ( -0.977 -3.287 0.000) 3.429 2.841 ( 2.974 1.335 0.000) 3.260 3.512 ( 3.897 3.683 0.000) 5.361 3.899 ( 0.937 -2.434 0.000) 2.608 3.999 ( 6.160 -2.434 0.000) 6.624 5.006 ( -2.620 0.258 -0.000) 2.633 5.065 ( -1.187 -0.315 -0.000) 1.228 5.409 ( 2.316 0.342 0.000) 2.341 5.500 ( 1.831 1.127 0.000) 2.150 5.892 ( -0.317 0.491 -0.000) 0.585 6.010 ( 2.017 -2.705 0.000) 3.374 6.113 ( -1.666 2.185 -0.000) 2.748 6.306 ( -2.303 0.814 -0.000) 2.442 6.506 ( 2.864 0.095 0.000) 2.866 ======================= Grid point 53 (31/86) ======================= q-point: ( 0.06 0.19 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 1.723 0.902 6.300) 6.593 1.272 ( 4.258 4.677 0.239) 6.329 1.375 ( 6.979 2.804 2.102) 7.810 1.488 ( 1.027 -4.615 0.564) 4.761 1.612 ( 6.680 -1.745 5.194) 8.640 1.679 ( 5.056 -1.024 1.649) 5.416 1.903 ( -3.857 -3.682 -4.674) 7.091 2.205 ( 3.114 3.228 -8.452) 9.568 2.908 ( -4.048 -0.840 4.811) 6.344 3.561 ( -5.253 -3.500 4.226) 7.597 3.851 ( -2.649 2.774 -3.958) 5.512 3.956 ( -3.561 1.564 -3.468) 5.211 5.007 ( 2.417 -0.264 0.081) 2.432 5.070 ( 1.319 0.346 0.363) 1.411 5.413 ( -2.273 -0.304 0.297) 2.312 5.509 ( -2.137 -0.755 0.604) 2.345 5.899 ( -0.006 -0.546 0.599) 0.810 5.999 ( -1.614 2.305 -0.908) 2.957 6.100 ( 2.120 -1.747 -0.822) 2.867 6.295 ( 1.876 -0.574 -0.839) 2.134 6.506 ( -2.691 -0.061 0.040) 2.692 ======================= Grid point 56 (32/86) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -0.776 -3.388 0.911) 3.593 1.349 ( -0.951 6.279 -0.146) 6.352 1.601 ( 1.554 1.736 -3.120) 3.894 1.653 ( -0.898 2.130 -7.998) 8.326 1.785 ( -11.770 -0.370 2.658) 12.072 1.993 ( -5.144 0.565 4.318) 6.740 2.110 ( -8.444 -3.712 -2.737) 9.622 2.298 ( -1.068 0.493 2.276) 2.562 2.654 ( 6.155 -0.640 -0.857) 6.248 3.280 ( 5.417 5.146 -0.322) 7.479 3.568 ( 6.839 -3.267 4.004) 8.572 3.873 ( 1.173 -2.202 -1.117) 2.734 5.103 ( -1.600 -0.672 -0.088) 1.737 5.117 ( -0.714 0.110 -0.718) 1.018 5.285 ( 2.857 0.423 -0.444) 2.923 5.368 ( 3.144 1.804 0.731) 3.698 5.869 ( 0.736 0.572 0.241) 0.963 6.011 ( -1.148 -3.466 -0.530) 3.690 6.143 ( 0.258 2.613 -0.041) 2.626 6.298 ( 1.825 1.431 0.745) 2.436 6.492 ( -2.413 0.508 0.966) 2.648 ======================= Grid point 57 (33/86) ======================= q-point: ( 0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 0.968 4.405 -0.000) 4.511 1.283 ( 5.237 4.684 0.000) 7.026 1.304 ( 1.427 5.759 -0.000) 5.933 1.480 ( 0.186 5.934 -0.000) 5.937 1.535 ( -5.922 3.390 -0.000) 6.824 1.698 ( -0.391 7.167 -0.000) 7.178 1.974 ( -3.930 -6.908 0.000) 7.948 2.308 ( 3.176 1.263 0.000) 3.418 2.840 ( -1.298 -3.149 0.000) 3.406 3.515 ( -3.810 -3.434 -0.000) 5.129 3.890 ( 2.627 -2.089 0.000) 3.357 4.000 ( 2.342 -5.778 0.000) 6.234 5.005 ( 0.262 2.677 -0.000) 2.690 5.073 ( -0.226 1.797 -0.000) 1.811 5.410 ( -0.321 -2.267 0.000) 2.290 5.490 ( -1.059 -2.725 0.000) 2.924 5.872 ( 0.265 -0.941 0.000) 0.978 6.053 ( 1.610 -0.100 0.000) 1.613 6.117 ( -1.944 3.290 -0.000) 3.822 6.278 ( -0.696 -0.213 -0.000) 0.728 6.511 ( -0.166 -2.277 0.000) 2.283 ======================= Grid point 58 (34/86) ======================= q-point: ( 0.06 0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 1.916 -7.558 2.633) 8.230 1.295 ( -6.622 -5.371 -9.190) 12.536 1.515 ( 8.151 1.731 0.650) 8.358 1.576 ( 1.011 -1.366 2.635) 3.136 1.700 ( 4.095 3.267 -0.499) 5.263 1.829 ( 5.466 3.264 5.041) 8.121 1.985 ( 10.563 4.909 6.561) 13.368 2.279 ( -1.066 -1.125 -3.814) 4.117 2.752 ( -4.873 -2.436 1.945) 5.785 3.311 ( -6.982 -5.306 2.142) 9.027 3.786 ( -5.919 1.097 -4.728) 7.655 3.935 ( -0.426 1.022 -2.184) 2.449 5.022 ( 1.063 -1.258 0.057) 1.648 5.166 ( 1.554 3.128 0.031) 3.493 5.345 ( -2.145 -0.170 0.893) 2.330 5.410 ( -3.203 -1.583 0.818) 3.665 5.861 ( -1.106 -1.085 -0.190) 1.561 6.030 ( 0.937 -1.117 -1.002) 1.769 6.136 ( 0.772 3.291 0.907) 3.500 6.304 ( -0.164 -1.083 -0.290) 1.133 6.448 ( -0.280 -0.700 0.237) 0.790 ======================= Grid point 60 (35/86) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -1.701 -1.470 1.532) 2.720 1.308 ( -8.458 -5.021 5.335) 11.190 1.478 ( -4.116 1.303 -3.414) 5.504 1.613 ( -0.183 3.082 2.179) 3.779 1.809 ( -2.963 -1.837 5.395) 6.423 1.829 ( -5.027 3.396 -10.844) 12.425 1.990 ( -3.152 5.946 -2.841) 7.305 2.222 ( -3.296 -1.458 1.239) 3.811 2.771 ( 6.777 -3.305 -1.154) 7.628 3.475 ( 7.553 -1.522 2.793) 8.195 3.675 ( 4.618 -0.025 2.501) 5.252 3.845 ( 0.664 -2.761 -1.861) 3.395 5.030 ( -0.791 -1.474 0.017) 1.673 5.140 ( -1.322 2.498 -0.431) 2.859 5.366 ( 2.023 0.902 -0.334) 2.240 5.458 ( 2.312 -0.220 0.867) 2.479 5.890 ( -0.257 -2.695 0.176) 2.713 5.932 ( 1.870 0.142 -0.760) 2.024 6.201 ( -1.851 3.811 0.930) 4.338 6.363 ( -1.235 1.728 2.238) 3.085 6.453 ( 0.084 -0.373 -0.031) 0.383 ======================= Grid point 61 (36/86) ======================= q-point: ( 0.06 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -8.039 0.268 -0.000) 8.043 1.359 ( 7.920 1.476 0.000) 8.056 1.481 ( -4.337 -6.810 0.000) 8.074 1.618 ( -1.860 7.726 -0.000) 7.947 1.651 ( -0.045 0.162 -0.000) 0.168 1.858 ( 5.185 14.610 -0.000) 15.503 1.884 ( 0.963 7.098 -0.000) 7.163 2.304 ( -3.632 -3.307 -0.000) 4.912 2.726 ( -0.714 -3.046 0.000) 3.128 3.300 ( -5.174 -5.600 0.000) 7.624 3.826 ( 0.614 -6.835 0.000) 6.863 3.963 ( 2.441 -1.078 0.000) 2.669 5.042 ( -1.768 1.667 -0.000) 2.430 5.159 ( 3.408 1.596 0.000) 3.763 5.335 ( -0.793 -2.372 0.000) 2.501 5.384 ( -0.992 -3.400 0.000) 3.541 5.869 ( -0.164 -0.170 0.000) 0.236 6.016 ( -1.829 -1.076 -0.000) 2.122 6.185 ( 1.243 1.872 -0.000) 2.247 6.267 ( 0.378 -0.832 0.000) 0.914 6.454 ( -1.327 -0.055 -0.000) 1.329 ======================= Grid point 63 (37/86) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 3.134 -5.210 6.503) 8.902 1.134 ( -6.258 -10.021 11.527) 16.506 1.579 ( 0.518 -1.357 2.898) 3.242 1.675 ( -4.034 -1.403 -1.506) 4.529 1.777 ( -4.525 -0.401 -1.818) 4.893 2.013 ( 5.952 -4.605 -1.401) 7.655 2.089 ( 5.206 -1.246 1.812) 5.652 2.211 ( -0.519 -1.239 -2.725) 3.038 2.603 ( 2.233 -2.599 -5.457) 6.444 3.190 ( 2.051 -0.417 2.881) 3.561 3.744 ( -0.449 6.825 -0.105) 6.840 3.905 ( -1.749 1.581 -2.713) 3.594 5.013 ( -0.668 -1.550 -0.295) 1.713 5.138 ( 2.627 -2.170 -0.362) 3.426 5.414 ( -0.725 3.030 1.580) 3.493 5.420 ( -0.445 3.941 0.728) 4.032 5.828 ( 0.910 -2.251 -0.715) 2.531 5.920 ( 0.411 -1.988 -1.486) 2.516 6.298 ( -0.504 3.225 2.892) 4.361 6.350 ( -0.904 2.297 3.303) 4.124 6.458 ( -1.392 0.871 0.925) 1.885 ======================= Grid point 64 (38/86) ======================= q-point: ( 0.06 0.69 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.421 1.321 2.334) 2.715 1.269 ( 3.391 5.916 4.423) 8.128 1.475 ( -0.603 4.788 -4.911) 6.886 1.666 ( -2.723 2.148 2.457) 4.250 1.765 ( 1.379 2.692 -0.069) 3.025 1.897 ( -0.881 6.411 -6.292) 9.026 1.961 ( -6.119 2.202 -0.825) 6.556 2.234 ( 0.909 4.101 1.745) 4.548 2.757 ( 3.238 -7.931 -1.395) 8.680 3.501 ( 3.225 -7.111 3.855) 8.708 3.655 ( -2.055 -4.287 1.112) 4.882 3.838 ( 3.040 -1.371 -1.739) 3.761 5.037 ( 1.098 1.713 0.455) 2.084 5.147 ( -1.618 0.996 -0.577) 1.986 5.370 ( -0.789 -1.785 -0.308) 1.975 5.435 ( -0.475 -3.321 0.413) 3.380 5.840 ( 0.948 -1.416 -0.464) 1.766 6.015 ( 2.718 0.968 0.331) 2.904 6.204 ( -3.615 1.709 1.676) 4.336 6.318 ( -2.895 -0.019 0.509) 2.939 6.470 ( 0.412 0.462 0.740) 0.965 ======================= Grid point 65 (39/86) ======================= q-point: ( 0.06 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -15.479 -0.750 -0.000) 15.498 0.982 ( -15.315 -12.462 -0.000) 19.745 1.311 ( -14.148 -9.006 -0.000) 16.771 1.708 ( 1.395 1.700 -0.000) 2.200 1.818 ( 5.806 6.172 -0.000) 8.473 1.967 ( -2.860 2.246 -0.000) 3.636 2.140 ( -1.779 -1.187 -0.000) 2.138 2.214 ( 3.072 5.534 -0.000) 6.329 2.706 ( 1.883 -0.003 0.000) 1.883 3.130 ( -2.019 -3.038 0.000) 3.647 3.755 ( 2.856 -2.091 0.000) 3.540 4.030 ( 3.814 0.785 0.000) 3.894 5.029 ( -2.145 1.310 -0.000) 2.514 5.156 ( -0.754 -3.401 0.000) 3.483 5.303 ( 0.293 -0.270 0.000) 0.398 5.411 ( 5.021 0.670 0.000) 5.066 5.844 ( -1.632 -0.226 -0.000) 1.647 5.962 ( -1.713 -0.413 -0.000) 1.762 6.230 ( -0.802 -1.562 0.000) 1.756 6.268 ( 3.851 0.993 0.000) 3.977 6.467 ( -0.704 2.356 -0.000) 2.459 ======================= Grid point 67 (40/86) ======================= q-point: ( 0.06 0.44 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 4.633 -2.951 7.039) 8.929 1.123 ( 9.417 5.716 10.314) 15.091 1.612 ( 3.080 0.922 1.305) 3.470 1.697 ( 2.278 3.668 -0.395) 4.336 1.744 ( -0.433 3.094 -0.913) 3.255 2.029 ( 2.642 -3.341 1.256) 4.440 2.059 ( 2.287 -6.548 -1.047) 7.014 2.234 ( 2.034 0.024 -1.940) 2.811 2.589 ( 1.842 -2.288 -5.881) 6.574 3.191 ( 0.519 -2.066 3.047) 3.718 3.751 ( -6.674 0.413 0.182) 6.690 3.898 ( -1.688 1.764 -3.249) 4.064 5.023 ( 1.697 1.253 0.550) 2.180 5.130 ( 2.223 -3.254 -0.970) 4.058 5.408 ( -3.063 0.556 1.597) 3.499 5.422 ( -4.247 0.681 0.421) 4.322 5.801 ( 1.384 -0.877 -0.791) 1.819 5.962 ( 3.774 -0.459 -1.480) 4.079 6.292 ( -3.987 0.206 3.005) 4.997 6.331 ( -2.454 1.260 3.462) 4.427 6.471 ( -0.718 1.341 0.877) 1.756 ======================= Grid point 68 (41/86) ======================= q-point: ( 0.06 -0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 4.227 1.548 0.921) 4.595 1.326 ( -5.555 2.729 -1.945) 6.488 1.552 ( -3.890 -1.653 -5.525) 6.957 1.699 ( -2.136 0.153 -5.778) 6.162 1.800 ( 0.883 9.703 4.758) 10.843 2.035 ( 2.565 8.079 1.857) 8.677 2.108 ( 0.521 6.556 1.078) 6.664 2.295 ( -1.483 0.905 1.053) 2.031 2.632 ( 2.013 -6.417 -1.576) 6.908 3.312 ( -6.076 -5.877 0.431) 8.464 3.542 ( 3.739 -6.245 3.249) 7.971 3.868 ( 2.529 -1.099 -1.118) 2.976 5.109 ( -0.215 1.491 0.192) 1.518 5.133 ( 0.701 0.534 -0.261) 0.919 5.289 ( -0.615 -3.210 -0.478) 3.303 5.342 ( -1.280 -2.422 -0.045) 2.740 5.854 ( 1.095 -0.109 -0.259) 1.130 6.046 ( -0.953 0.243 0.938) 1.360 6.150 ( -0.482 -1.474 0.030) 1.552 6.271 ( -0.879 -0.180 -0.331) 0.956 6.496 ( -0.718 2.060 1.194) 2.487 ======================= Grid point 69 (42/86) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -16.821 0.640 -0.000) 16.833 0.829 ( -17.595 0.059 -0.000) 17.595 1.184 ( -20.987 -0.392 -0.000) 20.990 1.750 ( 0.614 1.617 -0.000) 1.730 1.887 ( 8.298 -0.023 0.000) 8.298 1.958 ( -9.974 -1.849 -0.000) 10.144 2.137 ( 1.782 -0.018 0.000) 1.782 2.280 ( 0.054 0.392 -0.000) 0.395 2.707 ( 3.076 -0.122 0.000) 3.078 3.092 ( -0.954 -0.182 -0.000) 0.971 3.734 ( 4.817 0.276 0.000) 4.824 4.038 ( 4.729 -0.029 0.000) 4.730 5.048 ( -2.347 -1.237 -0.000) 2.653 5.108 ( -0.954 1.065 -0.000) 1.429 5.301 ( 0.790 0.054 0.000) 0.791 5.415 ( 5.719 -0.020 0.000) 5.719 5.831 ( -1.396 -0.797 -0.000) 1.608 5.981 ( -2.688 1.549 -0.000) 3.103 6.208 ( -1.112 -0.275 -0.000) 1.145 6.270 ( 5.351 -0.436 0.000) 5.368 6.501 ( -0.839 0.046 -0.000) 0.840 ======================= Grid point 70 (43/86) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 0.000 0.000 20.974) 20.974 0.467 ( 0.000 0.000 20.974) 20.974 0.650 ( 0.000 0.000 30.059) 30.059 1.689 ( -0.000 -0.000 -1.316) 1.316 1.689 ( -0.000 -0.000 -1.316) 1.316 2.116 ( -0.000 -0.000 -6.756) 6.756 2.200 ( -0.000 -0.000 -4.022) 4.022 2.200 ( -0.000 -0.000 -4.022) 4.022 2.695 ( -0.000 -0.000 -8.378) 8.378 3.155 ( 0.000 0.000 5.889) 5.889 3.894 ( 0.000 0.000 3.937) 3.937 4.092 ( -0.000 -0.000 -4.842) 4.842 4.984 ( 0.000 0.000 0.133) 0.133 4.984 ( 0.000 0.000 0.133) 0.133 5.542 ( -0.000 -0.000 -0.117) 0.117 5.701 ( -0.000 -0.000 -0.805) 0.805 5.775 ( -0.000 -0.000 -0.878) 0.878 5.775 ( -0.000 -0.000 -0.878) 0.878 6.209 ( 0.000 0.000 4.340) 4.340 6.209 ( 0.000 0.000 4.340) 4.340 6.653 ( 0.000 0.000 0.348) 0.348 ======================= Grid point 71 (44/86) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 6.163 0.415 8.455) 10.471 1.227 ( 9.952 0.814 11.375) 15.135 1.578 ( 6.493 -1.968 8.276) 10.702 1.752 ( -0.142 -1.126 -1.777) 2.108 1.844 ( 6.890 6.870 -0.904) 9.772 1.887 ( 6.056 -5.584 0.184) 8.239 2.022 ( -1.565 0.974 -4.554) 4.913 2.214 ( 2.207 -0.663 -3.710) 4.367 2.575 ( 1.947 0.509 -6.412) 6.720 3.171 ( -1.679 -0.039 2.580) 3.079 3.752 ( -8.243 -0.254 0.176) 8.248 3.924 ( -2.729 0.263 -2.050) 3.424 5.039 ( 2.132 -1.151 -0.181) 2.429 5.088 ( 2.648 1.056 -0.374) 2.876 5.418 ( -4.415 0.262 0.164) 4.426 5.428 ( -5.167 -0.122 2.024) 5.551 5.803 ( 1.868 0.972 -0.966) 2.317 5.939 ( 3.754 -1.531 -1.773) 4.424 6.293 ( -1.997 0.357 3.777) 4.287 6.356 ( -4.680 0.535 3.476) 5.855 6.483 ( -1.069 -0.419 0.860) 1.434 ======================= Grid point 72 (45/86) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 2.077 0.346 2.449) 3.230 1.377 ( -5.005 0.238 -5.128) 7.169 1.531 ( -5.081 1.684 -5.715) 7.830 1.691 ( 0.355 -1.148 -8.059) 8.148 1.943 ( -0.661 0.931 5.742) 5.854 2.073 ( -0.159 -4.006 3.329) 5.211 2.196 ( 1.760 1.354 5.798) 6.209 2.306 ( 0.551 0.003 -1.684) 1.771 2.568 ( 2.739 1.052 -1.823) 3.454 3.229 ( -5.067 -1.061 0.742) 5.230 3.481 ( 2.518 0.782 2.378) 3.551 3.858 ( 2.236 0.164 -1.461) 2.676 5.120 ( 0.814 -0.240 -0.854) 1.204 5.136 ( 0.010 -0.544 -0.009) 0.545 5.248 ( -0.746 0.028 -0.065) 0.749 5.325 ( -1.668 0.765 0.450) 1.890 5.857 ( 0.494 0.371 0.003) 0.617 6.036 ( 1.606 -1.125 0.202) 1.972 6.133 ( -2.153 0.162 -0.377) 2.192 6.275 ( -1.205 0.531 0.175) 1.329 6.522 ( -0.650 -0.061 1.491) 1.628 ======================= Grid point 78 (46/86) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 5.753 6.057 4.967) 9.719 1.107 ( 11.348 10.690 -8.548) 17.780 1.552 ( -2.442 1.668 2.097) 3.626 1.620 ( -4.587 -5.909 -0.404) 7.491 1.720 ( -0.941 -1.066 -0.776) 1.620 1.935 ( 0.003 -3.989 7.918) 8.866 2.109 ( -7.766 -5.760 3.640) 10.331 2.214 ( 3.741 3.831 -0.843) 5.420 2.709 ( 1.767 1.524 -0.571) 2.402 3.211 ( 4.337 4.035 1.094) 6.024 3.778 ( 0.884 1.438 -2.491) 3.009 3.959 ( -1.249 -1.315 -3.811) 4.220 5.010 ( 0.640 -0.009 -0.140) 0.655 5.195 ( 0.311 0.752 -0.717) 1.085 5.344 ( 0.115 0.012 2.298) 2.301 5.399 ( -0.902 -0.733 0.783) 1.401 5.845 ( 1.821 0.368 -0.206) 1.869 5.984 ( -0.245 2.468 -1.079) 2.705 6.222 ( -1.885 -3.713 0.811) 4.242 6.284 ( 0.582 0.750 1.389) 1.683 6.437 ( -0.318 0.098 0.088) 0.344 ======================= Grid point 79 (47/86) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -0.772 -0.852 1.833) 2.164 1.252 ( -0.630 -1.545 0.527) 1.750 1.527 ( -0.297 -7.335 -1.709) 7.537 1.624 ( 2.294 -3.016 -0.514) 3.824 1.726 ( 4.066 -7.352 2.810) 8.860 1.797 ( -5.282 -3.994 -3.085) 7.305 2.054 ( 1.263 -5.851 0.218) 5.989 2.144 ( -0.651 -6.455 0.070) 6.488 2.829 ( -0.208 8.230 0.268) 8.237 3.469 ( 0.099 8.930 -1.080) 8.996 3.642 ( 0.091 7.107 0.969) 7.173 3.898 ( -0.079 0.573 0.176) 0.605 5.059 ( -0.788 -2.403 -0.089) 2.530 5.111 ( 0.967 -1.495 -0.338) 1.812 5.361 ( -0.059 3.100 -0.259) 3.112 5.436 ( -0.221 4.455 0.739) 4.521 5.877 ( -1.115 1.023 0.743) 1.685 6.006 ( 2.406 -0.973 -1.214) 2.865 6.137 ( -1.085 -1.370 -0.656) 1.866 6.299 ( -0.274 -0.115 1.185) 1.222 6.461 ( 0.155 0.861 -0.239) 0.907 ======================= Grid point 82 (48/86) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -1.636 12.406 -0.000) 12.513 1.287 ( 10.035 12.689 -0.000) 16.178 1.401 ( 1.582 -4.490 0.000) 4.761 1.697 ( -2.390 -6.960 0.000) 7.359 1.765 ( -6.286 4.488 -0.000) 7.723 1.961 ( -8.478 5.050 -0.000) 9.868 2.142 ( -9.278 -3.174 -0.000) 9.805 2.274 ( 1.210 5.038 -0.000) 5.181 2.667 ( 2.750 -1.535 0.000) 3.149 3.170 ( 4.516 3.244 0.000) 5.560 3.704 ( 6.264 -3.369 0.000) 7.112 3.939 ( 0.804 -4.457 0.000) 4.529 5.053 ( -1.958 2.401 -0.000) 3.098 5.159 ( 1.688 -1.780 0.000) 2.453 5.301 ( 0.918 -1.709 0.000) 1.940 5.340 ( 2.465 0.064 0.000) 2.466 5.852 ( 0.130 1.252 -0.000) 1.259 6.053 ( -0.078 1.451 -0.000) 1.453 6.131 ( -0.168 -3.847 0.000) 3.851 6.274 ( 2.020 1.481 0.000) 2.505 6.487 ( -2.730 0.935 -0.000) 2.885 ======================= Grid point 83 (49/86) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 0.539 0.995 3.017) 3.222 1.333 ( -3.711 -0.951 -2.197) 4.416 1.408 ( -0.879 -2.685 0.448) 2.861 1.561 ( -3.946 1.291 1.710) 4.490 1.611 ( -2.036 -8.102 0.383) 8.363 1.698 ( -4.556 -4.717 3.201) 7.297 1.857 ( -0.488 -0.639 2.855) 2.966 2.269 ( -2.109 -2.125 -7.162) 7.763 2.852 ( 4.123 4.201 4.602) 7.471 3.456 ( 6.452 6.093 3.662) 9.600 3.871 ( 1.138 1.709 -4.280) 4.747 3.949 ( 1.229 1.252 -3.544) 3.955 5.010 ( -0.187 -0.865 -0.037) 0.886 5.110 ( -3.008 -2.694 0.182) 4.042 5.391 ( 1.907 1.663 0.576) 2.595 5.469 ( 2.250 2.882 1.148) 3.832 5.882 ( 0.512 0.684 0.526) 1.004 6.022 ( 0.494 0.990 -2.023) 2.305 6.115 ( -1.199 -3.333 0.180) 3.546 6.285 ( -1.150 0.331 -0.044) 1.198 6.483 ( 2.074 1.866 0.077) 2.791 ======================= Grid point 84 (50/86) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -2.247 2.179 -1.035) 3.297 1.214 ( -2.204 3.791 6.271) 7.652 1.436 ( 3.213 -3.606 0.179) 4.833 1.574 ( 0.028 -1.371 -0.653) 1.519 1.620 ( 2.485 -4.051 -2.851) 5.542 1.824 ( 7.740 -4.768 -5.825) 10.797 1.968 ( 3.869 -5.524 -1.968) 7.025 2.071 ( 4.319 -3.792 6.048) 8.343 2.921 ( -4.714 4.819 -0.646) 6.772 3.557 ( -6.941 6.860 -4.962) 10.948 3.767 ( -2.194 2.161 4.445) 5.408 3.888 ( -0.778 0.813 1.278) 1.703 5.010 ( 0.691 -0.259 -0.054) 0.740 5.110 ( 2.280 -2.817 0.204) 3.630 5.403 ( -1.355 1.403 -0.361) 1.984 5.490 ( -2.160 2.298 -0.665) 3.223 5.890 ( -0.443 1.714 0.066) 1.771 5.986 ( -1.417 -0.840 0.806) 1.834 6.126 ( 2.949 -2.090 -0.923) 3.731 6.290 ( 1.061 -0.908 -0.603) 1.521 6.485 ( -1.856 1.771 -0.109) 2.567 ======================= Grid point 86 (51/86) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -5.136 -1.296 -0.000) 5.297 1.432 ( 0.610 3.190 -0.000) 3.248 1.475 ( -7.278 -6.171 -0.000) 9.542 1.543 ( -9.161 2.032 -0.000) 9.384 1.670 ( -2.025 1.357 -0.000) 2.438 1.829 ( -2.281 1.193 -0.000) 2.574 1.880 ( -9.273 3.692 -0.000) 9.981 2.318 ( -0.488 -2.795 0.000) 2.837 2.757 ( 4.801 1.340 0.000) 4.985 3.401 ( 6.171 5.666 0.000) 8.378 3.816 ( 8.771 -3.172 0.000) 9.327 3.888 ( 2.037 -3.922 0.000) 4.419 5.062 ( -2.528 1.352 -0.000) 2.866 5.091 ( -0.969 -1.720 0.000) 1.974 5.347 ( 3.357 0.569 0.000) 3.405 5.445 ( 3.217 1.926 0.000) 3.750 5.889 ( 0.664 1.396 -0.000) 1.546 5.989 ( -0.062 -4.411 0.000) 4.412 6.139 ( -0.777 2.806 -0.000) 2.912 6.349 ( -0.082 1.892 -0.000) 1.894 6.455 ( 0.102 0.083 0.000) 0.132 ======================= Grid point 87 (52/86) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -0.000 -0.000 9.802) 9.802 1.247 ( -0.000 -0.000 4.057) 4.057 1.263 ( -0.000 -0.000 0.806) 0.806 1.459 ( -0.000 -0.000 -2.490) 2.490 1.550 ( -0.000 -0.000 8.803) 8.803 1.625 ( -0.000 -0.000 1.665) 1.665 1.965 ( -0.000 -0.000 -8.245) 8.245 2.158 ( -0.000 -0.000 -10.326) 10.326 2.952 ( -0.000 -0.000 5.484) 5.484 3.621 ( -0.000 -0.000 5.626) 5.626 3.871 ( -0.000 -0.000 -2.885) 2.885 4.005 ( -0.000 -0.000 -5.512) 5.512 4.977 ( -0.000 -0.000 0.281) 0.281 5.054 ( -0.000 -0.000 0.244) 0.244 5.438 ( -0.000 -0.000 0.241) 0.241 5.532 ( -0.000 -0.000 0.874) 0.874 5.897 ( -0.000 -0.000 0.972) 0.972 6.047 ( -0.000 -0.000 -2.630) 2.630 6.050 ( -0.000 -0.000 0.013) 0.013 6.274 ( -0.000 -0.000 -0.460) 0.460 6.538 ( -0.000 -0.000 -0.082) 0.082 ======================= Grid point 92 (53/86) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -4.710 4.280 -0.000) 6.364 1.208 ( -1.351 1.609 -0.000) 2.101 1.359 ( -4.577 1.893 -0.000) 4.953 1.513 ( -3.540 3.154 -0.000) 4.741 1.700 ( -0.531 6.051 -0.000) 6.075 1.730 ( -9.866 6.792 -0.000) 11.978 1.985 ( 3.198 -3.084 0.000) 4.443 2.241 ( 2.181 -1.584 0.000) 2.695 2.834 ( 1.895 -2.149 0.000) 2.866 3.561 ( -0.001 0.847 -0.000) 0.847 3.831 ( 2.383 -4.305 0.000) 4.921 3.896 ( 7.111 -6.323 0.000) 9.515 5.012 ( -0.908 0.764 -0.000) 1.187 5.099 ( -1.795 2.633 -0.000) 3.186 5.399 ( 1.297 -1.243 0.000) 1.796 5.495 ( 0.594 -1.641 0.000) 1.745 5.873 ( -0.424 -1.994 0.000) 2.039 5.997 ( 3.307 1.052 0.000) 3.470 6.169 ( -2.445 2.993 -0.000) 3.864 6.320 ( -3.288 0.509 -0.000) 3.327 6.489 ( 2.066 -1.307 0.000) 2.445 ======================= Grid point 96 (54/86) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -0.916 -2.843 4.581) 5.469 1.427 ( -1.795 0.951 2.729) 3.402 1.602 ( -4.905 -1.994 -2.948) 6.060 1.660 ( -4.567 -0.608 -1.469) 4.836 1.824 ( -2.658 1.226 -1.251) 3.183 1.948 ( -4.175 -3.448 0.930) 5.494 2.062 ( -3.457 -0.493 -2.130) 4.090 2.276 ( -0.628 -2.527 -0.828) 2.733 2.611 ( 7.531 -3.769 -1.011) 8.482 3.317 ( 6.373 -2.356 3.797) 7.783 3.595 ( 2.557 6.182 0.985) 6.762 3.843 ( -0.083 -0.191 -1.929) 1.940 5.047 ( -0.970 -2.433 -0.397) 2.650 5.151 ( 0.449 0.629 -0.148) 0.787 5.327 ( 1.467 3.210 -0.450) 3.558 5.410 ( 1.995 2.095 1.338) 3.187 5.862 ( 1.968 -1.441 -0.040) 2.439 5.943 ( -1.833 -2.765 -0.993) 3.463 6.228 ( -0.696 5.382 0.814) 5.487 6.342 ( 1.775 2.826 1.534) 3.673 6.497 ( -2.660 -0.098 1.581) 3.096 ======================= Grid point 97 (55/86) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 1.420 5.233 -0.000) 5.422 1.315 ( -2.260 -0.084 -0.000) 2.261 1.454 ( 3.681 5.203 -0.000) 6.374 1.654 ( -2.821 8.424 -0.000) 8.884 1.707 ( 2.966 11.979 -0.000) 12.341 1.760 ( -4.184 -4.225 0.000) 5.946 1.938 ( -2.578 8.759 -0.000) 9.130 2.323 ( 2.111 0.099 0.000) 2.113 2.745 ( -0.897 -5.654 0.000) 5.725 3.423 ( -6.416 -4.992 -0.000) 8.129 3.776 ( 3.989 -8.790 0.000) 9.652 3.898 ( 3.797 -3.031 0.000) 4.858 5.067 ( 0.635 2.868 -0.000) 2.938 5.110 ( -0.321 1.410 -0.000) 1.446 5.349 ( -0.632 -3.268 0.000) 3.329 5.414 ( -1.534 -4.050 0.000) 4.331 5.857 ( 1.026 -0.499 0.000) 1.141 6.052 ( -0.594 0.152 -0.000) 0.613 6.174 ( -0.697 1.028 -0.000) 1.242 6.271 ( -1.110 -0.451 -0.000) 1.198 6.476 ( -0.657 -0.007 -0.000) 0.657 ======================= Grid point 100 (56/86) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -2.423 2.912 9.438) 10.170 1.226 ( -2.080 -0.932 6.309) 6.708 1.512 ( -2.489 1.501 -3.313) 4.407 1.664 ( 2.304 2.259 1.747) 3.669 1.761 ( -0.848 -1.961 3.370) 3.990 1.899 ( -0.431 2.778 -8.753) 9.193 2.073 ( -2.382 0.420 -5.816) 6.299 2.220 ( 0.348 1.776 -2.011) 2.706 2.649 ( 6.779 -8.123 0.253) 10.583 3.371 ( 6.961 -6.453 4.781) 10.628 3.727 ( -1.633 2.710 0.734) 3.248 3.811 ( -2.110 0.506 -2.067) 2.997 5.018 ( 0.786 0.227 0.337) 0.884 5.161 ( 0.426 -0.832 -0.623) 1.123 5.388 ( -0.789 1.033 -0.587) 1.426 5.445 ( -0.568 -0.589 1.097) 1.369 5.826 ( 0.348 -2.641 -0.412) 2.695 5.945 ( 3.519 0.262 -0.418) 3.554 6.287 ( -3.883 4.061 1.527) 5.823 6.390 ( -3.341 0.503 2.666) 4.304 6.459 ( 0.163 1.496 0.615) 1.626 ======================= Grid point 101 (57/86) ======================= q-point: ( 0.12 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -11.936 1.609 -0.000) 12.043 1.275 ( -12.033 -9.432 -0.000) 15.289 1.378 ( 5.725 0.256 0.000) 5.731 1.684 ( 3.937 2.351 0.000) 4.586 1.789 ( -5.591 5.845 -0.000) 8.089 2.048 ( -4.150 8.038 -0.000) 9.046 2.135 ( 3.875 9.550 -0.000) 10.306 2.228 ( -5.167 -2.906 -0.000) 5.928 2.665 ( 2.160 -2.626 0.000) 3.400 3.189 ( -4.039 -4.658 0.000) 6.165 3.683 ( 4.014 -5.786 0.000) 7.042 3.941 ( 4.486 -0.920 0.000) 4.579 5.075 ( -2.157 1.511 -0.000) 2.634 5.159 ( 0.627 -1.631 0.000) 1.748 5.299 ( 1.257 -0.796 0.000) 1.488 5.322 ( 1.427 -2.191 0.000) 2.614 5.863 ( -0.158 -0.371 0.000) 0.404 6.014 ( -2.875 0.802 -0.000) 2.985 6.179 ( 3.235 -1.791 0.000) 3.698 6.253 ( -0.474 -0.505 0.000) 0.692 6.489 ( -1.215 2.557 -0.000) 2.830 ======================= Grid point 103 (58/86) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.547 -1.041 15.964) 16.007 0.955 ( 2.979 -3.277 13.687) 14.386 1.509 ( 7.153 -6.042 11.405) 14.756 1.648 ( 0.061 0.089 -2.833) 2.835 1.788 ( -0.429 -1.158 -2.310) 2.619 1.876 ( 5.632 -4.135 -2.249) 7.340 2.072 ( -0.376 -0.842 -3.133) 3.266 2.177 ( 3.049 -2.076 -6.138) 7.161 2.550 ( 1.666 -2.008 -7.605) 8.040 3.205 ( -1.260 1.275 2.278) 2.899 3.852 ( -2.708 3.000 -1.820) 4.432 3.959 ( -3.548 3.231 0.410) 4.816 4.995 ( 0.762 -0.063 0.076) 0.768 5.073 ( 2.941 -3.571 -0.636) 4.670 5.470 ( -2.416 2.220 0.142) 3.284 5.508 ( -3.716 3.884 1.233) 5.514 5.781 ( 0.528 -1.875 -0.969) 2.176 5.882 ( 3.445 -1.764 -2.123) 4.414 6.337 ( -0.165 -0.077 5.740) 5.743 6.357 ( -0.430 0.050 4.021) 4.044 6.532 ( -4.127 4.418 1.009) 6.129 ======================= Grid point 104 (59/86) ======================= q-point: ( 0.12 0.62 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 2.207 1.375 5.154) 5.773 1.383 ( 0.217 4.022 1.389) 4.260 1.590 ( 0.690 3.869 -4.779) 6.187 1.709 ( -0.017 2.508 -1.162) 2.764 1.809 ( 0.798 2.871 0.385) 3.004 1.976 ( 2.220 3.005 -1.566) 4.051 2.073 ( 1.899 6.049 1.422) 6.497 2.304 ( 0.988 0.735 -0.047) 1.232 2.567 ( 4.303 -8.568 -2.266) 9.852 3.336 ( 3.749 -7.134 4.462) 9.212 3.592 ( -8.042 -1.948 0.497) 8.289 3.829 ( 0.744 0.299 -2.261) 2.399 5.077 ( 1.901 1.903 0.624) 2.761 5.136 ( 0.356 -1.832 -0.922) 2.082 5.334 ( -3.116 -1.561 -0.257) 3.494 5.382 ( -2.539 -1.309 0.746) 2.952 5.823 ( 1.751 -0.216 -0.386) 1.806 6.018 ( 3.056 -0.814 -0.202) 3.169 6.222 ( -5.601 0.366 1.259) 5.752 6.312 ( -3.126 -0.175 0.801) 3.231 6.504 ( -0.067 2.066 1.698) 2.674 ======================= Grid point 105 (60/86) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -12.085 0.835 -0.000) 12.114 1.166 ( -14.220 0.347 -0.000) 14.225 1.379 ( 2.758 0.301 0.000) 2.774 1.716 ( 6.034 0.459 0.000) 6.051 1.842 ( -9.015 -0.791 -0.000) 9.049 2.112 ( -1.963 -5.141 0.000) 5.503 2.197 ( -7.990 3.860 -0.000) 8.873 2.272 ( 0.666 0.631 0.000) 0.918 2.632 ( 4.013 0.027 0.000) 4.013 3.126 ( -2.981 -0.662 -0.000) 3.054 3.622 ( 5.632 0.649 0.000) 5.669 3.930 ( 5.212 -0.023 0.000) 5.212 5.099 ( -2.404 -1.321 -0.000) 2.743 5.120 ( -0.156 0.612 -0.000) 0.632 5.295 ( 2.209 -0.416 0.000) 2.248 5.302 ( 1.886 1.013 0.000) 2.141 5.855 ( -0.793 -0.344 -0.000) 0.864 6.039 ( -2.558 1.263 -0.000) 2.852 6.143 ( 4.560 -1.197 0.000) 4.714 6.249 ( -1.189 0.335 -0.000) 1.235 6.521 ( -1.042 -0.049 -0.000) 1.043 ======================= Grid point 107 (61/86) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -1.040 0.116 16.752) 16.785 1.003 ( 10.138 0.223 14.912) 18.033 1.398 ( 9.669 -0.410 19.750) 21.994 1.689 ( 4.127 -0.116 -1.527) 4.402 1.703 ( 5.013 0.318 -3.063) 5.883 1.874 ( -3.052 -0.249 -7.000) 7.641 2.062 ( -1.607 0.487 -6.108) 6.335 2.145 ( 4.180 -0.398 -6.259) 7.537 2.529 ( 1.958 0.097 -8.197) 8.428 3.222 ( -2.442 -0.003 2.186) 3.277 3.879 ( -3.571 -0.077 -3.295) 4.860 4.002 ( -4.192 0.089 2.573) 4.920 5.001 ( 1.450 -0.857 -0.128) 1.689 5.023 ( 3.096 0.835 -0.389) 3.230 5.496 ( -2.746 0.062 -1.051) 2.941 5.556 ( -6.935 -0.097 1.749) 7.153 5.767 ( 1.367 0.680 -1.197) 1.940 5.849 ( 4.849 -0.745 -2.391) 5.458 6.324 ( -1.107 0.139 6.144) 6.244 6.367 ( 2.036 0.032 5.409) 5.779 6.585 ( -6.205 -0.066 0.814) 6.259 ======================= Grid point 108 (62/86) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 3.037 0.468 5.957) 6.703 1.437 ( -0.882 0.925 -1.979) 2.356 1.618 ( -1.959 0.684 -1.915) 2.824 1.718 ( -1.455 -1.215 -10.917) 11.081 1.911 ( 3.234 2.035 4.729) 6.080 1.999 ( 5.946 -1.747 5.861) 8.530 2.161 ( 3.331 -4.265 3.544) 6.469 2.225 ( 4.869 1.531 -1.494) 5.318 2.505 ( 3.676 2.038 -4.998) 6.530 3.248 ( 2.300 -0.508 3.352) 4.097 3.570 ( -9.095 -0.040 0.633) 9.117 3.840 ( -1.021 0.475 -1.942) 2.245 5.079 ( 2.322 -2.002 -0.624) 3.128 5.126 ( 1.049 1.552 0.118) 1.877 5.313 ( -4.165 -0.232 -0.327) 4.184 5.379 ( -3.398 0.838 1.121) 3.675 5.830 ( 1.918 0.929 -0.352) 2.160 5.986 ( 3.087 -2.040 -0.674) 3.761 6.230 ( -6.646 0.340 0.869) 6.711 6.316 ( -2.868 0.609 1.261) 3.192 6.529 ( 0.013 -0.128 2.099) 2.103 ======================= Grid point 119 (63/86) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 0.053 1.107 0.305) 1.150 1.253 ( -0.710 -0.104 0.873) 1.130 1.405 ( 0.032 -5.310 0.334) 5.320 1.514 ( 0.341 -7.283 -0.930) 7.350 1.622 ( 1.878 0.488 -0.352) 1.972 1.747 ( -2.145 -1.103 -0.371) 2.440 1.912 ( 0.689 -7.218 0.026) 7.251 2.024 ( -0.162 -4.434 0.237) 4.444 2.972 ( -0.026 4.911 0.053) 4.911 3.642 ( 0.040 6.789 -0.509) 6.808 3.778 ( -0.028 5.052 0.539) 5.081 3.904 ( 0.013 0.034 0.015) 0.039 5.008 ( -0.242 -2.231 0.015) 2.244 5.076 ( 0.268 -1.552 -0.139) 1.581 5.418 ( -0.014 2.116 -0.103) 2.118 5.515 ( -0.039 2.684 0.263) 2.697 5.902 ( -0.473 1.161 0.707) 1.440 5.994 ( 0.945 0.040 -1.051) 1.414 6.092 ( -0.437 -2.656 -0.152) 2.696 6.279 ( -0.036 -1.068 0.472) 1.168 6.507 ( 0.018 2.485 -0.061) 2.486 ======================= Grid point 122 (64/86) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -3.866 -1.741 -0.000) 4.240 1.378 ( 3.482 4.380 -0.000) 5.596 1.503 ( 5.467 6.511 -0.000) 8.502 1.580 ( -0.718 -1.728 0.000) 1.872 1.839 ( -13.737 1.339 -0.000) 13.802 2.026 ( -7.799 -2.886 -0.000) 8.316 2.078 ( -9.630 0.691 -0.000) 9.655 2.328 ( -0.413 -1.196 0.000) 1.265 2.642 ( 6.006 -0.919 0.000) 6.076 3.278 ( 4.710 6.661 -0.000) 8.158 3.624 ( 8.247 -3.797 0.000) 9.079 3.853 ( 1.370 -3.316 0.000) 3.588 5.101 ( -0.403 -3.166 0.000) 3.192 5.110 ( -1.718 2.703 -0.000) 3.203 5.279 ( 2.720 0.521 0.000) 2.769 5.376 ( 2.998 2.302 0.000) 3.780 5.872 ( 0.805 0.465 0.000) 0.930 6.005 ( -1.272 -3.972 0.000) 4.171 6.143 ( 0.440 3.265 -0.000) 3.295 6.307 ( 2.266 1.829 0.000) 2.912 6.505 ( -3.016 0.767 -0.000) 3.113 ======================= Grid point 127 (65/86) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -3.604 4.029 -0.000) 5.406 1.371 ( -11.398 -3.871 -0.000) 12.037 1.439 ( -2.235 0.640 -0.000) 2.325 1.646 ( -7.773 -1.823 -0.000) 7.984 1.680 ( 0.813 6.935 -0.000) 6.983 1.874 ( 4.307 1.478 0.000) 4.554 1.948 ( -8.643 2.182 -0.000) 8.914 2.225 ( -0.186 -4.812 0.000) 4.816 2.758 ( 5.402 -1.838 0.000) 5.706 3.502 ( 5.417 2.211 0.000) 5.851 3.731 ( 7.543 -3.163 0.000) 8.180 3.809 ( -0.115 -3.135 0.000) 3.138 5.031 ( -0.643 -1.327 0.000) 1.475 5.135 ( -1.385 2.434 -0.000) 2.801 5.361 ( 2.083 0.839 0.000) 2.246 5.467 ( 1.895 0.055 0.000) 1.896 5.892 ( -1.217 -3.478 0.000) 3.685 5.925 ( 3.178 0.806 0.000) 3.279 6.213 ( -1.684 4.104 -0.000) 4.436 6.392 ( -1.329 2.203 -0.000) 2.573 6.450 ( -0.455 -0.380 -0.000) 0.593 ======================= Grid point 131 (66/86) ======================= q-point: ( 0.19 -0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -4.969 3.738 -0.000) 6.218 1.334 ( 2.410 6.820 -0.000) 7.233 1.393 ( -1.244 2.684 -0.000) 2.958 1.656 ( 1.432 9.808 -0.000) 9.912 1.749 ( -4.278 1.927 -0.000) 4.692 1.845 ( -2.797 -5.246 0.000) 5.945 1.966 ( -0.013 8.767 -0.000) 8.767 2.242 ( 4.499 1.126 0.000) 4.638 2.742 ( 1.710 -6.815 0.000) 7.027 3.536 ( -1.382 -3.960 0.000) 4.194 3.692 ( 1.166 -7.079 0.000) 7.174 3.810 ( 4.099 -1.789 0.000) 4.473 5.042 ( 1.032 1.920 -0.000) 2.179 5.141 ( -1.421 0.778 -0.000) 1.620 5.364 ( -0.835 -1.785 0.000) 1.970 5.440 ( -0.900 -3.104 0.000) 3.232 5.835 ( 0.909 -1.353 0.000) 1.630 6.020 ( 3.173 0.722 0.000) 3.254 6.224 ( -3.536 1.710 -0.000) 3.928 6.323 ( -3.863 -0.231 -0.000) 3.870 6.479 ( 0.318 1.083 -0.000) 1.128 ======================= Grid point 134 (67/86) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.749 2.588 10.941) 11.268 1.365 ( -6.577 -6.202 9.529) 13.134 1.568 ( -2.833 -0.487 -3.814) 4.776 1.649 ( -2.007 -0.967 -1.114) 2.491 1.780 ( -1.248 -3.335 1.860) 4.018 1.902 ( 0.216 -1.653 -5.976) 6.204 2.055 ( 3.021 -1.495 -4.665) 5.755 2.203 ( 2.301 -4.006 -1.059) 4.740 2.500 ( 6.187 -6.183 -2.328) 9.051 3.250 ( 4.065 -2.838 2.308) 5.469 3.729 ( 0.089 4.527 -1.070) 4.653 3.893 ( -3.710 5.434 1.009) 6.657 5.008 ( -0.138 -1.224 -0.130) 1.239 5.132 ( 2.105 -2.344 -0.162) 3.155 5.397 ( -0.112 2.998 -1.067) 3.184 5.461 ( -0.808 2.982 1.318) 3.358 5.814 ( 1.258 -2.697 -0.554) 3.027 5.892 ( 0.782 -2.197 -0.951) 2.519 6.355 ( -2.249 5.945 2.095) 6.693 6.417 ( 0.282 3.988 2.508) 4.719 6.492 ( -2.520 0.060 1.955) 3.190 ======================= Grid point 135 (68/86) ======================= q-point: ( 0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 1.487 4.140 -0.000) 4.399 1.306 ( -3.042 -0.505 -0.000) 3.083 1.467 ( -5.588 -3.371 -0.000) 6.526 1.633 ( -0.570 -2.246 0.000) 2.317 1.876 ( -1.809 10.355 -0.000) 10.512 2.010 ( 5.865 11.943 -0.000) 13.305 2.148 ( -2.541 9.271 -0.000) 9.613 2.307 ( -1.048 -1.766 0.000) 2.054 2.612 ( 2.755 -6.405 0.000) 6.972 3.316 ( -7.723 -4.963 -0.000) 9.180 3.589 ( 4.427 -7.471 0.000) 8.684 3.851 ( 3.746 -1.549 0.000) 4.054 5.111 ( -0.804 0.906 -0.000) 1.211 5.129 ( 1.585 0.677 0.000) 1.723 5.282 ( -1.033 -2.822 0.000) 3.005 5.342 ( -1.804 -2.220 0.000) 2.861 5.852 ( 1.191 0.022 0.000) 1.191 6.058 ( -0.224 0.091 -0.000) 0.241 6.149 ( -1.428 -2.275 0.000) 2.686 6.268 ( -1.311 0.209 -0.000) 1.328 6.512 ( -0.928 2.439 -0.000) 2.609 ======================= Grid point 138 (69/86) ======================= q-point: ( 0.19 0.56 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -3.578 -1.043 11.722) 12.300 1.321 ( 4.964 6.321 7.793) 11.195 1.561 ( 1.004 3.848 -4.458) 5.974 1.697 ( 2.638 0.148 -1.138) 2.877 1.759 ( 1.841 2.417 1.557) 3.414 1.917 ( 3.319 -1.395 -5.152) 6.285 2.054 ( 1.079 -0.493 -3.631) 3.820 2.237 ( 5.459 -2.624 0.473) 6.075 2.466 ( 4.586 -6.957 -3.791) 9.154 3.253 ( 3.178 -4.131 2.359) 5.721 3.741 ( -3.895 -0.348 -1.102) 4.063 3.877 ( -6.364 4.009 0.917) 7.577 5.036 ( 2.071 1.311 0.515) 2.504 5.111 ( 1.925 -3.330 -0.731) 3.915 5.399 ( -2.736 0.017 -0.957) 2.899 5.450 ( -3.873 0.954 0.991) 4.110 5.787 ( 1.513 -1.029 -0.473) 1.890 5.936 ( 4.447 -1.077 -0.854) 4.654 6.355 ( -6.132 1.935 2.438) 6.877 6.396 ( -4.498 0.642 2.176) 5.038 6.503 ( -0.107 1.997 1.974) 2.809 ======================= Grid point 139 (70/86) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 3.551 -0.333 0.000) 3.566 1.310 ( -5.564 2.173 -0.000) 5.973 1.421 ( -9.566 0.761 -0.000) 9.596 1.608 ( 3.061 -1.098 0.000) 3.252 2.019 ( -4.952 0.795 -0.000) 5.015 2.116 ( 1.473 -2.962 0.000) 3.308 2.227 ( 2.365 -2.878 0.000) 3.725 2.314 ( -0.384 2.679 -0.000) 2.707 2.539 ( 4.774 1.531 0.000) 5.014 3.238 ( -6.977 -1.399 -0.000) 7.116 3.515 ( 3.423 1.094 0.000) 3.594 3.836 ( 3.249 0.146 0.000) 3.252 5.109 ( 1.215 -0.500 0.000) 1.314 5.136 ( -0.397 -0.475 0.000) 0.619 5.247 ( -0.871 -0.047 -0.000) 0.872 5.331 ( -2.232 1.054 -0.000) 2.468 5.858 ( 0.704 0.509 0.000) 0.869 6.039 ( 2.540 -1.765 0.000) 3.093 6.129 ( -3.387 0.434 -0.000) 3.414 6.277 ( -1.672 0.760 -0.000) 1.837 6.542 ( -0.864 -0.116 -0.000) 0.872 ======================= Grid point 141 (71/86) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 0.000 0.000 17.207) 17.207 0.876 ( 0.000 0.000 17.207) 17.207 1.266 ( 0.000 0.000 27.358) 27.358 1.646 ( -0.000 -0.000 -2.830) 2.830 1.646 ( -0.000 -0.000 -2.830) 2.830 1.927 ( -0.000 -0.000 -10.167) 10.167 2.080 ( -0.000 -0.000 -6.794) 6.794 2.080 ( -0.000 -0.000 -6.794) 6.794 2.507 ( -0.000 -0.000 -8.828) 8.828 3.251 ( 0.000 0.000 2.124) 2.124 3.915 ( -0.000 -0.000 -4.944) 4.944 4.055 ( 0.000 0.000 4.729) 4.729 4.984 ( -0.000 -0.000 -0.119) 0.119 4.984 ( -0.000 -0.000 -0.119) 0.119 5.526 ( -0.000 -0.000 -1.607) 1.607 5.682 ( -0.000 -0.000 -0.792) 0.792 5.752 ( -0.000 -0.000 -1.220) 1.220 5.752 ( -0.000 -0.000 -1.220) 1.220 6.336 ( 0.000 0.000 7.093) 7.093 6.336 ( 0.000 0.000 7.093) 7.093 6.660 ( 0.000 0.000 0.215) 0.215 ======================= Grid point 142 (72/86) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -1.432 0.002 12.274) 12.357 1.407 ( 4.037 1.662 4.764) 6.462 1.619 ( 1.449 -0.536 -2.998) 3.373 1.700 ( 3.208 -0.286 -5.533) 6.402 1.806 ( 5.740 -0.232 -0.757) 5.794 1.899 ( 3.599 1.355 1.731) 4.218 2.029 ( 6.363 -3.243 2.611) 7.604 2.146 ( 4.424 0.159 -0.822) 4.503 2.422 ( 3.692 1.362 -7.224) 8.226 3.208 ( 0.920 -0.106 0.729) 1.178 3.733 ( -4.944 -0.336 -1.348) 5.135 3.930 ( -7.637 0.481 1.768) 7.854 5.033 ( 2.018 -2.112 -0.361) 2.943 5.085 ( 2.798 1.901 0.070) 3.384 5.398 ( -3.616 -0.020 -1.144) 3.793 5.467 ( -4.896 0.381 1.122) 5.038 5.785 ( 2.184 0.863 -0.639) 2.434 5.906 ( 4.309 -1.463 -1.108) 4.684 6.373 ( -4.837 0.225 3.297) 5.858 6.412 ( -7.118 0.358 1.411) 7.266 6.524 ( 0.091 -0.243 2.634) 2.646 ======================= Grid point 157 (73/86) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -0.000 0.000 0.000) 0.000 1.266 ( -0.000 0.000 -0.000) 0.000 1.324 ( 0.000 -0.000 -0.000) 0.000 1.400 ( -0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 -0.000) 0.000 1.721 ( -0.000 0.000 0.000) 0.000 1.800 ( -0.000 0.000 0.000) 0.000 1.974 ( -0.000 0.000 -0.000) 0.000 3.025 ( -0.000 0.000 0.000) 0.000 3.722 ( -0.000 0.000 -0.000) 0.000 3.830 ( -0.000 0.000 0.000) 0.000 3.905 ( -0.000 0.000 0.000) 0.000 4.980 ( -0.000 0.000 0.000) 0.000 5.058 ( -0.000 0.000 0.000) 0.000 5.441 ( -0.000 0.000 0.000) 0.000 5.543 ( -0.000 0.000 0.000) 0.000 5.916 ( -0.000 0.000 -0.000) 0.000 6.005 ( -0.000 0.000 0.000) 0.000 6.050 ( -0.000 -0.000 0.000) 0.000 6.268 ( -0.000 0.000 0.000) 0.000 6.537 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 162 (74/86) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -3.300 2.575 -0.000) 4.186 1.425 ( 2.187 0.840 0.000) 2.343 1.546 ( -2.021 0.216 -0.000) 2.032 1.638 ( 3.110 2.320 0.000) 3.880 1.835 ( -12.892 -1.569 -0.000) 12.987 1.921 ( -7.064 -4.636 -0.000) 8.450 2.090 ( -4.234 -1.250 -0.000) 4.415 2.233 ( -0.366 -6.394 0.000) 6.405 2.606 ( 8.777 -3.137 0.000) 9.321 3.363 ( 6.520 -1.320 0.000) 6.652 3.612 ( 3.477 4.512 -0.000) 5.697 3.818 ( -0.393 0.601 -0.000) 0.718 5.042 ( -0.718 -2.253 0.000) 2.365 5.149 ( 0.227 0.654 -0.000) 0.692 5.321 ( 1.459 3.011 -0.000) 3.346 5.424 ( 1.950 2.201 -0.000) 2.941 5.861 ( 2.348 -1.694 0.000) 2.895 5.931 ( -2.070 -2.793 0.000) 3.476 6.238 ( -0.646 5.794 -0.000) 5.830 6.360 ( 2.032 3.277 -0.000) 3.856 6.517 ( -3.319 0.293 -0.000) 3.332 ======================= Grid point 166 (75/86) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -0.734 8.005 -0.000) 8.038 1.321 ( -8.683 -0.609 -0.000) 8.705 1.459 ( -2.722 -0.291 -0.000) 2.737 1.642 ( -0.225 2.413 -0.000) 2.424 1.763 ( 2.204 0.410 0.000) 2.242 1.868 ( 1.281 -1.803 0.000) 2.211 1.978 ( -2.042 1.600 -0.000) 2.594 2.170 ( 2.123 0.063 0.000) 2.124 2.661 ( 6.050 -7.563 0.000) 9.685 3.430 ( 7.925 -7.256 0.000) 10.745 3.740 ( 2.032 0.151 0.000) 2.038 3.786 ( -6.439 3.468 -0.000) 7.313 5.022 ( 0.978 0.388 0.000) 1.052 5.154 ( 0.248 -0.920 0.000) 0.952 5.380 ( -0.518 0.778 -0.000) 0.935 5.456 ( -0.787 -0.587 -0.000) 0.982 5.822 ( 0.357 -2.691 0.000) 2.714 5.941 ( 3.919 0.132 0.000) 3.922 6.305 ( -3.879 4.330 -0.000) 5.813 6.422 ( -5.086 0.040 -0.000) 5.086 6.466 ( 0.850 2.683 -0.000) 2.815 ======================= Grid point 171 (76/86) ======================= q-point: ( 0.25 -0.25 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -3.259 3.223 -0.000) 4.583 1.361 ( -1.920 -0.223 -0.000) 1.933 1.512 ( 0.792 3.586 -0.000) 3.672 1.680 ( -2.064 -5.435 0.000) 5.814 1.879 ( 5.522 9.838 -0.000) 11.281 1.889 ( 0.772 8.249 -0.000) 8.285 2.137 ( 4.089 6.416 -0.000) 7.608 2.273 ( 3.110 1.479 0.000) 3.444 2.547 ( 3.687 -11.122 0.000) 11.717 3.391 ( 3.648 -7.810 0.000) 8.620 3.601 ( -7.714 -2.177 -0.000) 8.015 3.800 ( 0.354 0.539 -0.000) 0.645 5.085 ( 1.842 1.860 -0.000) 2.618 5.125 ( 0.328 -1.926 0.000) 1.954 5.329 ( -2.886 -1.477 -0.000) 3.242 5.390 ( -2.763 -1.184 -0.000) 3.006 5.819 ( 1.796 -0.201 0.000) 1.807 6.017 ( 3.490 -1.141 0.000) 3.671 6.236 ( -6.028 -0.017 -0.000) 6.028 6.321 ( -3.853 0.203 -0.000) 3.858 6.526 ( -0.385 2.512 -0.000) 2.542 ======================= Grid point 174 (77/86) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 3.644 3.082 11.311) 12.277 1.235 ( -4.005 -3.886 13.866) 14.947 1.559 ( -0.611 0.149 -3.928) 3.978 1.633 ( 1.815 -0.718 -1.074) 2.228 1.736 ( 1.022 -0.786 -2.799) 3.082 1.848 ( 2.761 -3.132 -1.160) 4.334 2.004 ( 3.394 -2.330 -5.569) 6.925 2.098 ( 6.342 -6.017 2.679) 9.144 2.391 ( 2.560 -3.446 -6.452) 7.750 3.214 ( 0.723 -0.677 -1.275) 1.615 3.785 ( -1.253 1.445 -2.365) 3.041 4.029 ( -6.178 5.879 3.717) 9.303 4.996 ( 1.352 0.085 0.008) 1.355 5.062 ( 2.485 -3.785 -0.360) 4.542 5.443 ( -1.439 1.406 -1.648) 2.600 5.534 ( -3.675 3.475 0.760) 5.115 5.763 ( 0.832 -1.924 -0.651) 2.195 5.845 ( 3.684 -2.210 -1.173) 4.454 6.451 ( -1.920 2.087 4.080) 4.969 6.456 ( -1.508 0.863 4.613) 4.929 6.545 ( -3.792 4.078 0.347) 5.580 ======================= Grid point 175 (78/86) ======================= q-point: ( 0.31 -0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -2.643 -0.064 -0.000) 2.644 1.374 ( -1.269 1.787 -0.000) 2.192 1.547 ( -1.705 0.986 -0.000) 1.969 1.606 ( -2.464 -1.228 -0.000) 2.753 2.000 ( 6.721 0.923 0.000) 6.785 2.048 ( 4.210 2.202 0.000) 4.751 2.186 ( 2.949 -9.062 0.000) 9.529 2.231 ( 6.079 -0.068 0.000) 6.079 2.433 ( 5.166 5.024 0.000) 7.206 3.289 ( 2.884 -0.662 0.000) 2.959 3.578 ( -8.538 0.015 -0.000) 8.538 3.817 ( -2.204 0.612 -0.000) 2.288 5.071 ( 2.059 -2.072 0.000) 2.921 5.128 ( 1.029 1.560 -0.000) 1.869 5.308 ( -3.798 -0.317 -0.000) 3.811 5.391 ( -3.487 1.049 -0.000) 3.641 5.826 ( 2.089 0.965 0.000) 2.301 5.978 ( 3.368 -2.247 0.000) 4.049 6.240 ( -7.135 0.285 -0.000) 7.140 6.331 ( -3.529 0.751 -0.000) 3.608 6.555 ( -0.396 -0.144 -0.000) 0.422 ======================= Grid point 178 (79/86) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -2.157 -0.310 13.784) 13.955 1.279 ( 6.845 0.696 10.718) 12.737 1.581 ( 1.599 -0.516 -3.862) 4.211 1.611 ( 4.140 0.687 -4.121) 5.882 1.722 ( 2.175 -0.617 -5.491) 5.938 1.824 ( 2.448 0.553 9.192) 9.528 1.953 ( 1.425 -1.091 -2.898) 3.409 2.026 ( 6.231 0.412 -1.897) 6.526 2.359 ( 2.194 0.235 -7.420) 7.741 3.209 ( -0.681 -0.010 -3.012) 3.088 3.799 ( -1.981 -0.046 -2.415) 3.124 4.097 ( -6.737 0.082 4.314) 8.000 4.995 ( 1.430 -1.404 -0.312) 2.028 5.018 ( 3.143 1.363 -0.149) 3.429 5.458 ( -2.018 0.014 -1.926) 2.789 5.579 ( -5.481 0.042 0.508) 5.504 5.745 ( 1.449 0.492 -0.782) 1.719 5.810 ( 4.693 -0.591 -1.194) 4.878 6.450 ( -2.705 0.083 4.960) 5.650 6.487 ( 0.273 0.016 4.920) 4.928 6.594 ( -5.759 -0.047 0.163) 5.762 ======================= Grid point 201 (80/86) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -2.376 4.738 -0.000) 5.301 1.454 ( 2.529 1.567 0.000) 2.975 1.503 ( -5.031 -3.594 -0.000) 6.183 1.644 ( 0.585 -1.550 0.000) 1.657 1.756 ( -2.518 -4.737 0.000) 5.365 1.866 ( -3.609 -1.819 -0.000) 4.041 2.010 ( -0.297 -5.354 0.000) 5.362 2.143 ( 0.655 -1.270 0.000) 1.429 2.495 ( 9.135 -7.364 0.000) 11.733 3.276 ( 5.817 -4.973 0.000) 7.653 3.716 ( 0.322 3.332 -0.000) 3.347 3.910 ( -4.526 7.691 -0.000) 8.923 5.007 ( 0.135 -1.123 0.000) 1.131 5.131 ( 1.842 -2.404 0.000) 3.028 5.384 ( 0.044 2.567 -0.000) 2.568 5.475 ( -0.771 2.793 -0.000) 2.898 5.808 ( 1.413 -2.870 0.000) 3.199 5.882 ( 0.924 -2.219 0.000) 2.403 6.377 ( -2.788 6.900 -0.000) 7.442 6.445 ( 1.065 4.646 -0.000) 4.766 6.518 ( -3.527 -0.091 -0.000) 3.528 ======================= Grid point 206 (81/86) ======================= q-point: ( 0.31 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -5.970 1.627 -0.000) 6.188 1.400 ( -1.306 -0.212 -0.000) 1.323 1.468 ( 1.714 4.323 -0.000) 4.651 1.671 ( 3.364 -2.175 0.000) 4.006 1.761 ( 4.732 1.948 0.000) 5.117 1.873 ( 1.669 3.483 -0.000) 3.862 2.015 ( 5.727 1.435 0.000) 5.904 2.204 ( 3.242 2.520 0.000) 4.107 2.447 ( 5.803 -12.032 0.000) 13.358 3.280 ( 5.358 -5.889 0.000) 7.962 3.726 ( -2.542 -0.570 -0.000) 2.605 3.894 ( -8.886 4.840 -0.000) 10.118 5.042 ( 2.287 1.314 0.000) 2.638 5.103 ( 1.727 -3.352 0.000) 3.771 5.386 ( -2.290 -0.105 -0.000) 2.292 5.460 ( -3.821 0.874 -0.000) 3.920 5.782 ( 1.570 -1.078 0.000) 1.904 5.927 ( 4.725 -1.331 0.000) 4.909 6.381 ( -7.141 2.734 -0.000) 7.646 6.420 ( -5.069 -0.039 -0.000) 5.069 6.530 ( -0.034 2.665 -0.000) 2.666 ======================= Grid point 211 (82/86) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -4.790 -0.972 -0.000) 4.888 1.396 ( -1.113 1.730 -0.000) 2.058 1.530 ( 2.781 0.998 0.000) 2.955 1.632 ( 0.994 -0.312 0.000) 1.042 1.800 ( 10.661 0.189 0.000) 10.662 1.958 ( 4.075 1.892 0.000) 4.493 2.017 ( 8.962 -2.291 0.000) 9.250 2.175 ( 1.826 -6.243 0.000) 6.505 2.325 ( 5.002 5.274 -0.000) 7.269 3.212 ( 3.433 -0.125 0.000) 3.435 3.717 ( -4.023 -0.305 -0.000) 4.035 3.955 ( -9.752 0.488 -0.000) 9.764 5.028 ( 1.962 -2.226 0.000) 2.967 5.087 ( 2.891 1.992 0.000) 3.511 5.383 ( -3.096 -0.069 -0.000) 3.096 5.478 ( -4.730 0.531 -0.000) 4.760 5.778 ( 2.301 0.770 0.000) 2.427 5.894 ( 4.451 -1.465 0.000) 4.686 6.414 ( -7.868 -0.543 -0.000) 7.887 6.422 ( -5.647 1.075 -0.000) 5.749 6.559 ( 0.002 -0.202 0.000) 0.202 ======================= Grid point 215 (83/86) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 0.000 0.000 12.486) 12.486 1.193 ( 0.000 0.000 12.486) 12.486 1.563 ( -0.000 -0.000 -5.146) 5.146 1.563 ( -0.000 -0.000 -5.146) 5.146 1.702 ( -0.000 -0.000 -3.912) 3.912 1.810 ( 0.000 0.000 16.881) 16.881 1.940 ( -0.000 -0.000 -5.492) 5.492 1.940 ( -0.000 -0.000 -5.492) 5.492 2.335 ( -0.000 -0.000 -7.187) 7.187 3.219 ( -0.000 -0.000 -4.643) 4.643 3.821 ( -0.000 -0.000 -2.496) 2.496 4.174 ( 0.000 0.000 4.929) 4.929 4.979 ( -0.000 -0.000 -0.291) 0.291 4.979 ( -0.000 -0.000 -0.291) 0.291 5.480 ( -0.000 -0.000 -2.244) 2.244 5.670 ( -0.000 -0.000 -0.320) 0.320 5.729 ( -0.000 -0.000 -0.801) 0.801 5.729 ( -0.000 -0.000 -0.801) 0.801 6.480 ( 0.000 0.000 5.576) 5.576 6.480 ( 0.000 0.000 5.576) 5.576 6.662 ( -0.000 -0.000 -0.050) 0.050 ======================= Grid point 244 (84/86) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -0.245 2.286 -0.000) 2.299 1.433 ( -2.000 -2.599 0.000) 3.279 1.464 ( 1.627 -0.236 0.000) 1.644 1.584 ( 3.345 -3.960 0.000) 5.184 1.678 ( 2.936 -2.453 0.000) 3.825 1.843 ( -0.614 0.726 -0.000) 0.951 1.932 ( 2.595 -1.881 0.000) 3.205 2.144 ( 2.306 0.495 0.000) 2.359 2.320 ( 5.588 -8.098 0.000) 9.839 3.190 ( 2.966 -2.905 0.000) 4.151 3.763 ( -1.306 1.463 -0.000) 1.961 4.073 ( -6.794 6.503 -0.000) 9.405 4.996 ( 1.655 0.107 0.000) 1.658 5.058 ( 2.297 -3.909 0.000) 4.534 5.422 ( -1.131 1.144 -0.000) 1.608 5.541 ( -3.519 3.173 -0.000) 4.738 5.755 ( 0.988 -1.908 0.000) 2.149 5.833 ( 3.711 -2.315 0.000) 4.374 6.498 ( -2.559 3.683 -0.000) 4.484 6.510 ( -2.627 0.412 -0.000) 2.659 6.549 ( -3.023 3.938 -0.000) 4.965 ======================= Grid point 249 (85/86) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 0.202 1.102 -0.000) 1.120 1.413 ( -0.199 -0.415 0.000) 0.460 1.455 ( 3.107 -0.964 0.000) 3.253 1.531 ( 7.588 0.829 0.000) 7.633 1.650 ( 2.771 -0.141 0.000) 2.774 1.881 ( 1.987 1.550 0.000) 2.520 1.901 ( 2.364 -1.841 0.000) 2.996 2.127 ( 2.710 -1.405 0.000) 3.052 2.239 ( 2.704 1.340 0.000) 3.018 3.159 ( 1.589 -0.016 0.000) 1.589 3.778 ( -2.004 -0.037 -0.000) 2.004 4.148 ( -7.371 0.082 -0.000) 7.371 4.992 ( 1.412 -1.461 0.000) 2.032 5.016 ( 3.307 1.416 0.000) 3.597 5.434 ( -1.674 -0.001 -0.000) 1.674 5.584 ( -5.043 0.107 -0.000) 5.045 5.737 ( 1.481 0.374 0.000) 1.528 5.798 ( 4.589 -0.521 0.000) 4.619 6.508 ( -3.275 0.020 -0.000) 3.275 6.544 ( -0.585 0.131 -0.000) 0.599 6.595 ( -5.381 -0.105 -0.000) 5.382 ======================= Grid point 287 (86/86) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.212 ( -0.000 -0.000 -0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.800 ( 0.000 0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.975 ( 0.000 0.000 0.000) 0.000 4.975 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 6.544 ( 0.000 0.000 0.000) 0.000 6.544 ( 0.000 0.000 0.000) 0.000 6.661 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10752 10.0 186.714 186.714 194.565 -0.000 0.000 -0.000 3/10752 20.0 58.404 58.404 65.780 -0.000 0.000 -0.000 3/10752 30.0 36.516 36.516 40.824 -0.000 0.000 -0.000 3/10752 40.0 26.790 26.790 29.606 -0.000 0.000 -0.000 3/10752 50.0 21.032 21.032 22.999 -0.000 0.000 -0.000 3/10752 60.0 17.247 17.247 18.683 -0.000 0.000 -0.000 3/10752 70.0 14.596 14.596 15.682 -0.000 0.000 -0.000 3/10752 80.0 12.651 12.651 13.497 -0.000 0.000 -0.000 3/10752 90.0 11.167 11.167 11.844 -0.000 0.000 -0.000 3/10752 100.0 10.001 10.001 10.554 -0.000 0.000 -0.000 3/10752 110.0 9.061 9.061 9.522 -0.000 0.000 -0.000 3/10752 120.0 8.287 8.287 8.677 -0.000 0.000 -0.000 3/10752 130.0 7.638 7.638 7.973 -0.000 0.000 -0.000 3/10752 140.0 7.086 7.086 7.378 -0.000 0.000 -0.000 3/10752 150.0 6.611 6.611 6.867 -0.000 0.000 -0.000 3/10752 160.0 6.196 6.196 6.424 -0.000 0.000 -0.000 3/10752 170.0 5.833 5.833 6.036 -0.000 0.000 -0.000 3/10752 180.0 5.510 5.510 5.693 -0.000 0.000 -0.000 3/10752 190.0 5.222 5.222 5.388 -0.000 0.000 -0.000 3/10752 200.0 4.963 4.963 5.115 -0.000 0.000 -0.000 3/10752 210.0 4.730 4.730 4.869 -0.000 0.000 -0.000 3/10752 220.0 4.517 4.517 4.645 -0.000 0.000 -0.000 3/10752 230.0 4.324 4.324 4.442 -0.000 0.000 -0.000 3/10752 240.0 4.146 4.146 4.256 -0.000 0.000 -0.000 3/10752 250.0 3.983 3.983 4.085 -0.000 0.000 -0.000 3/10752 260.0 3.832 3.832 3.928 -0.000 0.000 -0.000 3/10752 270.0 3.693 3.693 3.783 -0.000 0.000 -0.000 3/10752 280.0 3.563 3.563 3.648 -0.000 0.000 -0.000 3/10752 290.0 3.443 3.443 3.522 -0.000 0.000 -0.000 3/10752 300.0 3.330 3.330 3.405 -0.000 0.000 -0.000 3/10752 310.0 3.225 3.225 3.296 -0.000 0.000 -0.000 3/10752 320.0 3.126 3.126 3.193 -0.000 0.000 -0.000 3/10752 330.0 3.033 3.033 3.097 -0.000 0.000 -0.000 3/10752 340.0 2.945 2.945 3.006 -0.000 0.000 -0.000 3/10752 350.0 2.863 2.863 2.921 -0.000 0.000 -0.000 3/10752 360.0 2.785 2.785 2.840 -0.000 0.000 -0.000 3/10752 370.0 2.711 2.711 2.764 -0.000 0.000 -0.000 3/10752 380.0 2.641 2.641 2.692 -0.000 0.000 -0.000 3/10752 390.0 2.575 2.575 2.623 -0.000 0.000 -0.000 3/10752 400.0 2.512 2.512 2.558 -0.000 0.000 -0.000 3/10752 410.0 2.451 2.451 2.496 -0.000 0.000 -0.000 3/10752 420.0 2.394 2.394 2.437 -0.000 0.000 -0.000 3/10752 430.0 2.340 2.340 2.381 -0.000 0.000 -0.000 3/10752 440.0 2.288 2.288 2.327 -0.000 0.000 -0.000 3/10752 450.0 2.238 2.238 2.276 -0.000 0.000 -0.000 3/10752 460.0 2.190 2.190 2.227 -0.000 0.000 -0.000 3/10752 470.0 2.144 2.144 2.180 -0.000 0.000 -0.000 3/10752 480.0 2.100 2.100 2.135 -0.000 0.000 -0.000 3/10752 490.0 2.058 2.058 2.092 -0.000 0.000 -0.000 3/10752 500.0 2.018 2.018 2.050 -0.000 0.000 -0.000 3/10752 510.0 1.979 1.979 2.011 -0.000 0.000 -0.000 3/10752 520.0 1.942 1.942 1.972 -0.000 0.000 -0.000 3/10752 530.0 1.906 1.906 1.935 -0.000 0.000 -0.000 3/10752 540.0 1.871 1.871 1.900 -0.000 0.000 -0.000 3/10752 550.0 1.838 1.838 1.866 -0.000 0.000 -0.000 3/10752 560.0 1.806 1.806 1.833 -0.000 0.000 -0.000 3/10752 570.0 1.774 1.774 1.801 -0.000 0.000 -0.000 3/10752 580.0 1.744 1.744 1.770 -0.000 0.000 -0.000 3/10752 590.0 1.715 1.715 1.740 -0.000 0.000 -0.000 3/10752 600.0 1.687 1.687 1.711 -0.000 0.000 -0.000 3/10752 610.0 1.660 1.660 1.684 -0.000 0.000 -0.000 3/10752 620.0 1.634 1.634 1.657 -0.000 0.000 -0.000 3/10752 630.0 1.608 1.608 1.631 -0.000 0.000 -0.000 3/10752 640.0 1.584 1.584 1.605 -0.000 0.000 -0.000 3/10752 650.0 1.560 1.560 1.581 -0.000 0.000 -0.000 3/10752 660.0 1.536 1.536 1.557 -0.000 0.000 -0.000 3/10752 670.0 1.514 1.514 1.534 -0.000 0.000 -0.000 3/10752 680.0 1.492 1.492 1.512 -0.000 0.000 -0.000 3/10752 690.0 1.471 1.471 1.490 -0.000 0.000 -0.000 3/10752 700.0 1.450 1.450 1.469 -0.000 0.000 -0.000 3/10752 710.0 1.430 1.430 1.448 -0.000 0.000 -0.000 3/10752 720.0 1.410 1.410 1.429 -0.000 0.000 -0.000 3/10752 730.0 1.391 1.391 1.409 -0.000 0.000 -0.000 3/10752 740.0 1.373 1.373 1.390 -0.000 0.000 -0.000 3/10752 750.0 1.355 1.355 1.372 -0.000 0.000 -0.000 3/10752 760.0 1.337 1.337 1.354 -0.000 0.000 -0.000 3/10752 770.0 1.320 1.320 1.337 -0.000 0.000 -0.000 3/10752 780.0 1.304 1.304 1.320 -0.000 0.000 -0.000 3/10752 790.0 1.287 1.287 1.303 -0.000 0.000 -0.000 3/10752 800.0 1.271 1.271 1.287 -0.000 0.000 -0.000 3/10752 810.0 1.256 1.256 1.271 -0.000 0.000 -0.000 3/10752 820.0 1.241 1.241 1.256 -0.000 0.000 -0.000 3/10752 830.0 1.226 1.226 1.241 -0.000 0.000 -0.000 3/10752 840.0 1.212 1.212 1.226 -0.000 0.000 -0.000 3/10752 850.0 1.198 1.198 1.212 -0.000 0.000 -0.000 3/10752 860.0 1.184 1.184 1.198 -0.000 0.000 -0.000 3/10752 870.0 1.171 1.171 1.184 -0.000 0.000 -0.000 3/10752 880.0 1.158 1.158 1.171 -0.000 0.000 -0.000 3/10752 890.0 1.145 1.145 1.158 -0.000 0.000 -0.000 3/10752 900.0 1.132 1.132 1.145 -0.000 0.000 -0.000 3/10752 910.0 1.120 1.120 1.132 -0.000 0.000 -0.000 3/10752 920.0 1.108 1.108 1.120 -0.000 0.000 -0.000 3/10752 930.0 1.096 1.096 1.108 -0.000 0.000 -0.000 3/10752 940.0 1.085 1.085 1.097 -0.000 0.000 -0.000 3/10752 950.0 1.073 1.073 1.085 -0.000 0.000 -0.000 3/10752 960.0 1.062 1.062 1.074 -0.000 0.000 -0.000 3/10752 970.0 1.052 1.052 1.063 -0.000 0.000 -0.000 3/10752 980.0 1.041 1.041 1.052 -0.000 0.000 -0.000 3/10752 990.0 1.031 1.031 1.042 -0.000 0.000 -0.000 3/10752 1000.0 1.020 1.020 1.031 -0.000 0.000 -0.000 3/10752 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:40:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|