----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:51:04]------------------------- 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: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62c (190) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.917496102367238 0.000000000000000 0.000000000000000 b -4.958748051183619 8.588803566583183 0.000000000000000 c 0.000000000000000 0.000000000000000 9.860135359999999 Atomic positions (fractional): *1 S 0.03331172567674 0.26380992339496 0.75000000000000 32.065 *2 S 0.33333333333333 0.66666666666667 0.45981275328841 32.065 3 S 0.33333333333333 0.66666666666667 0.04018724671159 32.065 4 S 0.66666666666667 0.33333333333333 0.95981275328841 32.065 5 S 0.66666666666667 0.33333333333333 0.54018724671159 32.065 6 S 0.26380992339496 0.03331172567674 0.25000000000000 32.065 7 S 0.96668827432326 0.23049819771822 0.25000000000000 32.065 8 S 0.76950180228178 0.73619007660504 0.25000000000000 32.065 9 S 0.23049819771822 0.96668827432326 0.75000000000000 32.065 10 S 0.73619007660504 0.76950180228178 0.75000000000000 32.065 *11 Rb 0.92945552873909 0.58042997624776 0.75000000000000 85.468 12 Rb 0.65097444750867 0.07054447126091 0.75000000000000 85.468 13 Rb 0.41957002375224 0.34902555249133 0.75000000000000 85.468 14 Rb 0.34902555249133 0.41957002375224 0.25000000000000 85.468 15 Rb 0.07054447126091 0.65097444750867 0.25000000000000 85.468 *16 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 17 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 18 Rb 0.58042997624776 0.92945552873909 0.25000000000000 85.468 *19 Au 0.45335889258024 0.16614170103775 0.41028848861766 196.967 20 Au 0.83385829896225 0.28721719154249 0.41028848861766 196.967 21 Au 0.71278280845751 0.54664110741976 0.41028848861766 196.967 22 Au 0.54664110741976 0.71278280845751 0.58971151138233 196.967 23 Au 0.83385829896225 0.28721719154249 0.08971151138233 196.967 24 Au 0.45335889258024 0.16614170103775 0.08971151138233 196.967 25 Au 0.28721719154249 0.83385829896225 0.91028848861767 196.967 26 Au 0.16614170103775 0.45335889258024 0.91028848861767 196.967 27 Au 0.16614170103775 0.45335889258024 0.58971151138233 196.967 28 Au 0.28721719154249 0.83385829896225 0.58971151138233 196.967 29 Au 0.54664110741976 0.71278280845751 0.91028848861767 196.967 30 Au 0.71278280845751 0.54664110741976 0.08971151138233 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.917496102367238 0.000000000000000 0.000000000000000 b -4.958748051183619 8.588803566583183 0.000000000000000 c 0.000000000000000 0.000000000000000 9.860135359999999 Atomic positions (fractional): *1 S 0.03331172567674 0.26380992339496 0.75000000000000 32.065 > 1 *2 S 0.33333333333333 0.66666666666667 0.45981275328841 32.065 > 2 3 S 0.33333333333333 0.66666666666667 0.04018724671159 32.065 > 3 4 S 0.66666666666667 0.33333333333333 0.95981275328841 32.065 > 4 5 S 0.66666666666667 0.33333333333333 0.54018724671159 32.065 > 5 6 S 0.26380992339496 0.03331172567674 0.25000000000000 32.065 > 6 7 S 0.96668827432326 0.23049819771822 0.25000000000000 32.065 > 7 8 S 0.76950180228178 0.73619007660504 0.25000000000000 32.065 > 8 9 S 0.23049819771822 0.96668827432326 0.75000000000000 32.065 > 9 10 S 0.73619007660504 0.76950180228178 0.75000000000000 32.065 > 10 *11 Rb 0.92945552873909 0.58042997624776 0.75000000000000 85.468 > 11 12 Rb 0.65097444750867 0.07054447126091 0.75000000000000 85.468 > 12 13 Rb 0.41957002375224 0.34902555249133 0.75000000000000 85.468 > 13 14 Rb 0.34902555249133 0.41957002375224 0.25000000000000 85.468 > 14 15 Rb 0.07054447126091 0.65097444750867 0.25000000000000 85.468 > 15 *16 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 16 17 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 17 18 Rb 0.58042997624776 0.92945552873909 0.25000000000000 85.468 > 18 *19 Au 0.45335889258024 0.16614170103775 0.41028848861766 196.967 > 19 20 Au 0.83385829896225 0.28721719154249 0.41028848861766 196.967 > 20 21 Au 0.71278280845751 0.54664110741976 0.41028848861766 196.967 > 21 22 Au 0.54664110741976 0.71278280845751 0.58971151138233 196.967 > 22 23 Au 0.83385829896225 0.28721719154249 0.08971151138233 196.967 > 23 24 Au 0.45335889258024 0.16614170103775 0.08971151138233 196.967 > 24 25 Au 0.28721719154249 0.83385829896225 0.91028848861767 196.967 > 25 26 Au 0.16614170103775 0.45335889258024 0.91028848861767 196.967 > 26 27 Au 0.16614170103775 0.45335889258024 0.58971151138233 196.967 > 27 28 Au 0.28721719154249 0.83385829896225 0.58971151138233 196.967 > 28 29 Au 0.54664110741976 0.71278280845751 0.91028848861767 196.967 > 29 30 Au 0.71278280845751 0.54664110741976 0.08971151138233 196.967 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.917496102367238 0.000000000000000 0.000000000000000 b -4.958748051183619 8.588803566583183 0.000000000000000 c 0.000000000000000 0.000000000000000 19.720270719999998 Atomic positions (fractional): *1 S 0.03331172567674 0.26380992339496 0.37500000000000 32.065 > 1 2 S 0.03331172567674 0.26380992339496 0.87500000000000 32.065 > 1 *3 S 0.33333333333333 0.66666666666667 0.22990637664421 32.065 > 2 4 S 0.33333333333333 0.66666666666667 0.72990637664421 32.065 > 2 5 S 0.33333333333333 0.66666666666667 0.02009362335579 32.065 > 3 6 S 0.33333333333333 0.66666666666667 0.52009362335579 32.065 > 3 7 S 0.66666666666667 0.33333333333333 0.47990637664421 32.065 > 4 8 S 0.66666666666667 0.33333333333333 0.97990637664421 32.065 > 4 9 S 0.66666666666667 0.33333333333333 0.27009362335579 32.065 > 5 10 S 0.66666666666667 0.33333333333333 0.77009362335579 32.065 > 5 11 S 0.26380992339496 0.03331172567674 0.12500000000000 32.065 > 6 12 S 0.26380992339496 0.03331172567674 0.62500000000000 32.065 > 6 13 S 0.96668827432326 0.23049819771822 0.12500000000000 32.065 > 7 14 S 0.96668827432326 0.23049819771822 0.62500000000000 32.065 > 7 15 S 0.76950180228178 0.73619007660504 0.12500000000000 32.065 > 8 16 S 0.76950180228178 0.73619007660504 0.62500000000000 32.065 > 8 17 S 0.23049819771822 0.96668827432326 0.37500000000000 32.065 > 9 18 S 0.23049819771822 0.96668827432326 0.87500000000000 32.065 > 9 19 S 0.73619007660504 0.76950180228178 0.37500000000000 32.065 > 10 20 S 0.73619007660504 0.76950180228178 0.87500000000000 32.065 > 10 *21 Rb 0.92945552873909 0.58042997624776 0.37500000000000 85.468 > 11 22 Rb 0.92945552873909 0.58042997624776 0.87500000000000 85.468 > 11 23 Rb 0.65097444750867 0.07054447126091 0.37500000000000 85.468 > 12 24 Rb 0.65097444750867 0.07054447126091 0.87500000000000 85.468 > 12 25 Rb 0.41957002375224 0.34902555249133 0.37500000000000 85.468 > 13 26 Rb 0.41957002375224 0.34902555249133 0.87500000000000 85.468 > 13 27 Rb 0.34902555249133 0.41957002375224 0.12500000000000 85.468 > 14 28 Rb 0.34902555249133 0.41957002375224 0.62500000000000 85.468 > 14 29 Rb 0.07054447126091 0.65097444750867 0.12500000000000 85.468 > 15 30 Rb 0.07054447126091 0.65097444750867 0.62500000000000 85.468 > 15 *31 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 16 32 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 16 33 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 17 34 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 17 35 Rb 0.58042997624776 0.92945552873909 0.12500000000000 85.468 > 18 36 Rb 0.58042997624776 0.92945552873909 0.62500000000000 85.468 > 18 *37 Au 0.45335889258024 0.16614170103775 0.20514424430883 196.967 > 19 38 Au 0.45335889258024 0.16614170103775 0.70514424430883 196.967 > 19 39 Au 0.83385829896225 0.28721719154249 0.20514424430883 196.967 > 20 40 Au 0.83385829896225 0.28721719154249 0.70514424430883 196.967 > 20 41 Au 0.71278280845751 0.54664110741976 0.20514424430883 196.967 > 21 42 Au 0.71278280845751 0.54664110741976 0.70514424430883 196.967 > 21 43 Au 0.54664110741976 0.71278280845751 0.29485575569117 196.967 > 22 44 Au 0.54664110741976 0.71278280845751 0.79485575569117 196.967 > 22 45 Au 0.83385829896225 0.28721719154249 0.04485575569117 196.967 > 23 46 Au 0.83385829896225 0.28721719154249 0.54485575569117 196.967 > 23 47 Au 0.45335889258024 0.16614170103775 0.04485575569117 196.967 > 24 48 Au 0.45335889258024 0.16614170103775 0.54485575569117 196.967 > 24 49 Au 0.28721719154249 0.83385829896225 0.45514424430883 196.967 > 25 50 Au 0.28721719154249 0.83385829896225 0.95514424430883 196.967 > 25 51 Au 0.16614170103775 0.45335889258024 0.45514424430883 196.967 > 26 52 Au 0.16614170103775 0.45335889258024 0.95514424430883 196.967 > 26 53 Au 0.16614170103775 0.45335889258024 0.29485575569117 196.967 > 27 54 Au 0.16614170103775 0.45335889258024 0.79485575569117 196.967 > 27 55 Au 0.28721719154249 0.83385829896225 0.29485575569117 196.967 > 28 56 Au 0.28721719154249 0.83385829896225 0.79485575569117 196.967 > 28 57 Au 0.54664110741976 0.71278280845751 0.45514424430883 196.967 > 29 58 Au 0.54664110741976 0.71278280845751 0.95514424430883 196.967 > 29 59 Au 0.71278280845751 0.54664110741976 0.04485575569117 196.967 > 30 60 Au 0.71278280845751 0.54664110741976 0.54485575569117 196.967 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7884390 -0.0000000 0.0000000 -0.0000000 4.7884390 0.0000000 0.0000000 0.0000000 5.6593566 -------------------------- Born effective charges -------------------------- 1 S -0.9578666 -0.2157990 -0.0000000 -0.2180936 -1.4283908 0.0000000 0.0000000 0.0000000 -1.5361816 2 S -0.7056745 -0.0817451 -0.0000000 0.0817451 -0.7056745 0.0000000 0.0000000 0.0000000 -0.9195896 3 S -0.7056745 -0.0817451 -0.0000000 0.0817451 -0.7056745 0.0000000 0.0000000 0.0000000 -0.9195896 4 S -0.7056745 0.0817451 -0.0000000 -0.0817451 -0.7056745 0.0000000 0.0000000 0.0000000 -0.9195896 5 S -0.7056745 0.0817451 -0.0000000 -0.0817451 -0.7056745 0.0000000 0.0000000 0.0000000 -0.9195896 6 S -1.1228788 -0.3133634 -0.0000000 -0.3110688 -1.2633787 0.0000000 0.0000000 0.0000000 -1.5361816 7 S -1.4986407 0.0941225 -0.0000000 0.0964171 -0.8876167 0.0000000 0.0000000 0.0000000 -1.5361816 8 S -0.9578666 0.2157990 -0.0000000 0.2180936 -1.4283908 0.0000000 0.0000000 0.0000000 -1.5361816 9 S -1.1228788 0.3133634 -0.0000000 0.3110688 -1.2633787 0.0000000 0.0000000 0.0000000 -1.5361816 10 S -1.4986407 -0.0941225 -0.0000000 -0.0964171 -0.8876167 0.0000000 0.0000000 0.0000000 -1.5361816 11 Rb 1.5359539 0.1024491 -0.0000000 0.2510202 1.0346229 0.0000000 0.0000000 0.0000000 1.2836369 12 Rb 1.0068990 0.0544298 -0.0000000 0.2030009 1.5636778 0.0000000 0.0000000 0.0000000 1.2836369 13 Rb 1.3130124 -0.3797355 -0.0000000 -0.2311644 1.2575645 0.0000000 0.0000000 0.0000000 1.2836369 14 Rb 1.5359539 -0.1024491 -0.0000000 -0.2510202 1.0346229 0.0000000 0.0000000 0.0000000 1.2836369 15 Rb 1.3130124 0.3797355 -0.0000000 0.2311644 1.2575645 0.0000000 0.0000000 0.0000000 1.2836369 16 Rb 1.5911616 -0.0000000 -0.0000000 -0.0000000 1.5911616 0.0000000 0.0000000 0.0000000 1.4396684 17 Rb 1.5911616 -0.0000000 -0.0000000 -0.0000000 1.5911616 0.0000000 0.0000000 0.0000000 1.4396684 18 Rb 1.0068990 -0.0544298 -0.0000000 -0.2030009 1.5636778 0.0000000 0.0000000 0.0000000 1.2836369 19 Au -0.2166882 0.4811531 0.4520629 0.5397931 0.0645909 0.2795202 0.5541383 0.3305531 0.1928575 20 Au 0.4363538 -0.1627592 -0.4681031 -0.1041191 -0.5884511 0.2517378 -0.5633365 0.3146213 0.1928575 21 Au -0.4478116 -0.4063540 0.0160402 -0.3477139 0.2957143 -0.5312580 0.0091982 -0.6451744 0.1928575 22 Au 0.4363538 0.1627592 0.4681031 0.1041191 -0.5884511 0.2517378 0.5633365 0.3146213 0.1928575 23 Au 0.4363538 -0.1627592 0.4681031 -0.1041191 -0.5884511 -0.2517378 0.5633365 -0.3146213 0.1928575 24 Au -0.2166882 0.4811531 -0.4520629 0.5397931 0.0645909 -0.2795202 -0.5541383 -0.3305531 0.1928575 25 Au -0.2166882 -0.4811531 0.4520629 -0.5397931 0.0645909 -0.2795202 0.5541383 -0.3305531 0.1928575 26 Au -0.4478116 0.4063540 0.0160402 0.3477139 0.2957143 0.5312580 0.0091982 0.6451744 0.1928575 27 Au -0.4478116 0.4063540 -0.0160402 0.3477139 0.2957143 -0.5312580 -0.0091982 -0.6451744 0.1928575 28 Au -0.2166882 -0.4811531 -0.4520629 -0.5397931 0.0645909 0.2795202 -0.5541383 0.3305531 0.1928575 29 Au 0.4363538 0.1627592 -0.4681031 0.1041191 -0.5884511 -0.2517378 -0.5633365 -0.3146213 0.1928575 30 Au -0.4478116 -0.4063540 -0.0160402 -0.3477139 0.2957143 0.5312580 -0.0091982 0.6451744 0.1928575 ---------------------------------------------------------------------------- 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: 180/180 Permutation basis: 8190/8190 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 719 Number of blocks in projector: 348 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 353 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (719, 695), data: False |-- (102, 97), data: True |-- (264, 260), data: True |-- (353, 338), data: True ----- Solver_atoms: 1 -- 60 / 60 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.435 Solver_block: 200 / 320 - Time: 0.429 Solver_block: 300 / 320 - Time: 0.421 Solver_block: 320 / 320 - Time: 0.102 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.512 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 180/180 Permutation basis: 8190/8190 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 719 Number of blocks in projector: 348 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 353 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (719, 695), data: False |-- (102, 97), data: True |-- (264, 260), data: True |-- (353, 338), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 07:51:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:51:20]------------------------- 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): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62c (190) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.917496102367238 0.000000000000000 0.000000000000000 b -4.958748051183619 8.588803566583183 0.000000000000000 c 0.000000000000000 0.000000000000000 9.860135359999999 Atomic positions (fractional): 1 S 0.03331172567674 0.26380992339496 0.75000000000000 32.065 2 S 0.33333333333333 0.66666666666667 0.45981275328841 32.065 3 S 0.33333333333333 0.66666666666667 0.04018724671159 32.065 4 S 0.66666666666667 0.33333333333333 0.95981275328841 32.065 5 S 0.66666666666667 0.33333333333333 0.54018724671159 32.065 6 S 0.26380992339496 0.03331172567674 0.25000000000000 32.065 7 S 0.96668827432326 0.23049819771822 0.25000000000000 32.065 8 S 0.76950180228178 0.73619007660504 0.25000000000000 32.065 9 S 0.23049819771822 0.96668827432326 0.75000000000000 32.065 10 S 0.73619007660504 0.76950180228178 0.75000000000000 32.065 11 Rb 0.92945552873909 0.58042997624776 0.75000000000000 85.468 12 Rb 0.65097444750867 0.07054447126091 0.75000000000000 85.468 13 Rb 0.41957002375224 0.34902555249133 0.75000000000000 85.468 14 Rb 0.34902555249133 0.41957002375224 0.25000000000000 85.468 15 Rb 0.07054447126091 0.65097444750867 0.25000000000000 85.468 16 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 17 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 18 Rb 0.58042997624776 0.92945552873909 0.25000000000000 85.468 19 Au 0.45335889258024 0.16614170103775 0.41028848861766 196.967 20 Au 0.83385829896225 0.28721719154249 0.41028848861766 196.967 21 Au 0.71278280845751 0.54664110741976 0.41028848861766 196.967 22 Au 0.54664110741976 0.71278280845751 0.58971151138233 196.967 23 Au 0.83385829896225 0.28721719154249 0.08971151138233 196.967 24 Au 0.45335889258024 0.16614170103775 0.08971151138233 196.967 25 Au 0.28721719154249 0.83385829896225 0.91028848861767 196.967 26 Au 0.16614170103775 0.45335889258024 0.91028848861767 196.967 27 Au 0.16614170103775 0.45335889258024 0.58971151138233 196.967 28 Au 0.28721719154249 0.83385829896225 0.58971151138233 196.967 29 Au 0.54664110741976 0.71278280845751 0.91028848861767 196.967 30 Au 0.71278280845751 0.54664110741976 0.08971151138233 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.917496102367238 0.000000000000000 0.000000000000000 b -4.958748051183619 8.588803566583183 0.000000000000000 c 0.000000000000000 0.000000000000000 19.720270719999998 Atomic positions (fractional): 1 S 0.03331172567674 0.26380992339496 0.37500000000000 32.065 > 1 2 S 0.03331172567674 0.26380992339496 0.87500000000000 32.065 > 1 3 S 0.33333333333333 0.66666666666667 0.22990637664421 32.065 > 3 4 S 0.33333333333333 0.66666666666667 0.72990637664421 32.065 > 3 5 S 0.33333333333333 0.66666666666667 0.02009362335579 32.065 > 5 6 S 0.33333333333333 0.66666666666667 0.52009362335579 32.065 > 5 7 S 0.66666666666667 0.33333333333333 0.47990637664421 32.065 > 7 8 S 0.66666666666667 0.33333333333333 0.97990637664421 32.065 > 7 9 S 0.66666666666667 0.33333333333333 0.27009362335579 32.065 > 9 10 S 0.66666666666667 0.33333333333333 0.77009362335579 32.065 > 9 11 S 0.26380992339496 0.03331172567674 0.12500000000000 32.065 > 11 12 S 0.26380992339496 0.03331172567674 0.62500000000000 32.065 > 11 13 S 0.96668827432326 0.23049819771822 0.12500000000000 32.065 > 13 14 S 0.96668827432326 0.23049819771822 0.62500000000000 32.065 > 13 15 S 0.76950180228178 0.73619007660504 0.12500000000000 32.065 > 15 16 S 0.76950180228178 0.73619007660504 0.62500000000000 32.065 > 15 17 S 0.23049819771822 0.96668827432326 0.37500000000000 32.065 > 17 18 S 0.23049819771822 0.96668827432326 0.87500000000000 32.065 > 17 19 S 0.73619007660504 0.76950180228178 0.37500000000000 32.065 > 19 20 S 0.73619007660504 0.76950180228178 0.87500000000000 32.065 > 19 21 Rb 0.92945552873909 0.58042997624776 0.37500000000000 85.468 > 21 22 Rb 0.92945552873909 0.58042997624776 0.87500000000000 85.468 > 21 23 Rb 0.65097444750867 0.07054447126091 0.37500000000000 85.468 > 23 24 Rb 0.65097444750867 0.07054447126091 0.87500000000000 85.468 > 23 25 Rb 0.41957002375224 0.34902555249133 0.37500000000000 85.468 > 25 26 Rb 0.41957002375224 0.34902555249133 0.87500000000000 85.468 > 25 27 Rb 0.34902555249133 0.41957002375224 0.12500000000000 85.468 > 27 28 Rb 0.34902555249133 0.41957002375224 0.62500000000000 85.468 > 27 29 Rb 0.07054447126091 0.65097444750867 0.12500000000000 85.468 > 29 30 Rb 0.07054447126091 0.65097444750867 0.62500000000000 85.468 > 29 31 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 31 32 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 31 33 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 33 34 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 33 35 Rb 0.58042997624776 0.92945552873909 0.12500000000000 85.468 > 35 36 Rb 0.58042997624776 0.92945552873909 0.62500000000000 85.468 > 35 37 Au 0.45335889258024 0.16614170103775 0.20514424430883 196.967 > 37 38 Au 0.45335889258024 0.16614170103775 0.70514424430883 196.967 > 37 39 Au 0.83385829896225 0.28721719154249 0.20514424430883 196.967 > 39 40 Au 0.83385829896225 0.28721719154249 0.70514424430883 196.967 > 39 41 Au 0.71278280845751 0.54664110741976 0.20514424430883 196.967 > 41 42 Au 0.71278280845751 0.54664110741976 0.70514424430883 196.967 > 41 43 Au 0.54664110741976 0.71278280845751 0.29485575569117 196.967 > 43 44 Au 0.54664110741976 0.71278280845751 0.79485575569117 196.967 > 43 45 Au 0.83385829896225 0.28721719154249 0.04485575569117 196.967 > 45 46 Au 0.83385829896225 0.28721719154249 0.54485575569117 196.967 > 45 47 Au 0.45335889258024 0.16614170103775 0.04485575569117 196.967 > 47 48 Au 0.45335889258024 0.16614170103775 0.54485575569117 196.967 > 47 49 Au 0.28721719154249 0.83385829896225 0.45514424430883 196.967 > 49 50 Au 0.28721719154249 0.83385829896225 0.95514424430883 196.967 > 49 51 Au 0.16614170103775 0.45335889258024 0.45514424430883 196.967 > 51 52 Au 0.16614170103775 0.45335889258024 0.95514424430883 196.967 > 51 53 Au 0.16614170103775 0.45335889258024 0.29485575569117 196.967 > 53 54 Au 0.16614170103775 0.45335889258024 0.79485575569117 196.967 > 53 55 Au 0.28721719154249 0.83385829896225 0.29485575569117 196.967 > 55 56 Au 0.28721719154249 0.83385829896225 0.79485575569117 196.967 > 55 57 Au 0.54664110741976 0.71278280845751 0.45514424430883 196.967 > 57 58 Au 0.54664110741976 0.71278280845751 0.95514424430883 196.967 > 57 59 Au 0.71278280845751 0.54664110741976 0.04485575569117 196.967 > 59 60 Au 0.71278280845751 0.54664110741976 0.54485575569117 196.967 > 59 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7884390 -0.0000000 0.0000000 -0.0000000 4.7884390 0.0000000 0.0000000 0.0000000 5.6593566 -------------------------- Born effective charges -------------------------- 1 S -0.9578666 -0.2157990 -0.0000000 -0.2180936 -1.4283908 0.0000000 0.0000000 0.0000000 -1.5361816 2 S -0.7056745 -0.0817451 -0.0000000 0.0817451 -0.7056745 0.0000000 0.0000000 0.0000000 -0.9195896 3 S -0.7056745 -0.0817451 -0.0000000 0.0817451 -0.7056745 0.0000000 0.0000000 0.0000000 -0.9195896 4 S -0.7056745 0.0817451 -0.0000000 -0.0817451 -0.7056745 0.0000000 0.0000000 0.0000000 -0.9195896 5 S -0.7056745 0.0817451 -0.0000000 -0.0817451 -0.7056745 0.0000000 0.0000000 0.0000000 -0.9195896 6 S -1.1228788 -0.3133634 -0.0000000 -0.3110688 -1.2633787 0.0000000 0.0000000 0.0000000 -1.5361816 7 S -1.4986407 0.0941225 -0.0000000 0.0964171 -0.8876167 0.0000000 0.0000000 0.0000000 -1.5361816 8 S -0.9578666 0.2157990 -0.0000000 0.2180936 -1.4283908 0.0000000 0.0000000 0.0000000 -1.5361816 9 S -1.1228788 0.3133634 -0.0000000 0.3110688 -1.2633787 0.0000000 0.0000000 0.0000000 -1.5361816 10 S -1.4986407 -0.0941225 -0.0000000 -0.0964171 -0.8876167 0.0000000 0.0000000 0.0000000 -1.5361816 11 Rb 1.5359539 0.1024491 -0.0000000 0.2510202 1.0346229 0.0000000 0.0000000 0.0000000 1.2836369 12 Rb 1.0068990 0.0544298 -0.0000000 0.2030009 1.5636778 0.0000000 0.0000000 0.0000000 1.2836369 13 Rb 1.3130124 -0.3797355 -0.0000000 -0.2311644 1.2575645 0.0000000 0.0000000 0.0000000 1.2836369 14 Rb 1.5359539 -0.1024491 -0.0000000 -0.2510202 1.0346229 0.0000000 0.0000000 0.0000000 1.2836369 15 Rb 1.3130124 0.3797355 -0.0000000 0.2311644 1.2575645 0.0000000 0.0000000 0.0000000 1.2836369 16 Rb 1.5911616 -0.0000000 -0.0000000 -0.0000000 1.5911616 0.0000000 0.0000000 0.0000000 1.4396684 17 Rb 1.5911616 -0.0000000 -0.0000000 -0.0000000 1.5911616 0.0000000 0.0000000 0.0000000 1.4396684 18 Rb 1.0068990 -0.0544298 -0.0000000 -0.2030009 1.5636778 0.0000000 0.0000000 0.0000000 1.2836369 19 Au -0.2166882 0.4811531 0.4520629 0.5397931 0.0645909 0.2795202 0.5541383 0.3305531 0.1928575 20 Au 0.4363538 -0.1627592 -0.4681031 -0.1041191 -0.5884511 0.2517378 -0.5633365 0.3146213 0.1928575 21 Au -0.4478116 -0.4063540 0.0160402 -0.3477139 0.2957143 -0.5312580 0.0091982 -0.6451744 0.1928575 22 Au 0.4363538 0.1627592 0.4681031 0.1041191 -0.5884511 0.2517378 0.5633365 0.3146213 0.1928575 23 Au 0.4363538 -0.1627592 0.4681031 -0.1041191 -0.5884511 -0.2517378 0.5633365 -0.3146213 0.1928575 24 Au -0.2166882 0.4811531 -0.4520629 0.5397931 0.0645909 -0.2795202 -0.5541383 -0.3305531 0.1928575 25 Au -0.2166882 -0.4811531 0.4520629 -0.5397931 0.0645909 -0.2795202 0.5541383 -0.3305531 0.1928575 26 Au -0.4478116 0.4063540 0.0160402 0.3477139 0.2957143 0.5312580 0.0091982 0.6451744 0.1928575 27 Au -0.4478116 0.4063540 -0.0160402 0.3477139 0.2957143 -0.5312580 -0.0091982 -0.6451744 0.1928575 28 Au -0.2166882 -0.4811531 -0.4520629 -0.5397931 0.0645909 0.2795202 -0.5541383 0.3305531 0.1928575 29 Au 0.4363538 0.1627592 -0.4681031 0.1041191 -0.5884511 -0.2517378 -0.5633365 -0.3146213 0.1928575 30 Au -0.4478116 -0.4063540 -0.0160402 -0.3477139 0.2957143 0.5312580 -0.0091982 0.6451744 0.1928575 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, 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[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (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 07:51:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:51:28]------------------------- 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): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62c (190) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.917496102367238 0.000000000000000 0.000000000000000 b -4.958748051183619 8.588803566583183 0.000000000000000 c 0.000000000000000 0.000000000000000 9.860135359999999 Atomic positions (fractional): 1 S 0.03331172567674 0.26380992339496 0.75000000000000 32.065 2 S 0.33333333333333 0.66666666666667 0.45981275328841 32.065 3 S 0.33333333333333 0.66666666666667 0.04018724671159 32.065 4 S 0.66666666666667 0.33333333333333 0.95981275328841 32.065 5 S 0.66666666666667 0.33333333333333 0.54018724671159 32.065 6 S 0.26380992339496 0.03331172567674 0.25000000000000 32.065 7 S 0.96668827432326 0.23049819771822 0.25000000000000 32.065 8 S 0.76950180228178 0.73619007660504 0.25000000000000 32.065 9 S 0.23049819771822 0.96668827432326 0.75000000000000 32.065 10 S 0.73619007660504 0.76950180228178 0.75000000000000 32.065 11 Rb 0.92945552873909 0.58042997624776 0.75000000000000 85.468 12 Rb 0.65097444750867 0.07054447126091 0.75000000000000 85.468 13 Rb 0.41957002375224 0.34902555249133 0.75000000000000 85.468 14 Rb 0.34902555249133 0.41957002375224 0.25000000000000 85.468 15 Rb 0.07054447126091 0.65097444750867 0.25000000000000 85.468 16 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 17 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 18 Rb 0.58042997624776 0.92945552873909 0.25000000000000 85.468 19 Au 0.45335889258024 0.16614170103775 0.41028848861766 196.967 20 Au 0.83385829896225 0.28721719154249 0.41028848861766 196.967 21 Au 0.71278280845751 0.54664110741976 0.41028848861766 196.967 22 Au 0.54664110741976 0.71278280845751 0.58971151138233 196.967 23 Au 0.83385829896225 0.28721719154249 0.08971151138233 196.967 24 Au 0.45335889258024 0.16614170103775 0.08971151138233 196.967 25 Au 0.28721719154249 0.83385829896225 0.91028848861767 196.967 26 Au 0.16614170103775 0.45335889258024 0.91028848861767 196.967 27 Au 0.16614170103775 0.45335889258024 0.58971151138233 196.967 28 Au 0.28721719154249 0.83385829896225 0.58971151138233 196.967 29 Au 0.54664110741976 0.71278280845751 0.91028848861767 196.967 30 Au 0.71278280845751 0.54664110741976 0.08971151138233 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.917496102367238 0.000000000000000 0.000000000000000 b -4.958748051183619 8.588803566583183 0.000000000000000 c 0.000000000000000 0.000000000000000 19.720270719999998 Atomic positions (fractional): 1 S 0.03331172567674 0.26380992339496 0.37500000000000 32.065 > 1 2 S 0.03331172567674 0.26380992339496 0.87500000000000 32.065 > 1 3 S 0.33333333333333 0.66666666666667 0.22990637664421 32.065 > 3 4 S 0.33333333333333 0.66666666666667 0.72990637664421 32.065 > 3 5 S 0.33333333333333 0.66666666666667 0.02009362335579 32.065 > 5 6 S 0.33333333333333 0.66666666666667 0.52009362335579 32.065 > 5 7 S 0.66666666666667 0.33333333333333 0.47990637664421 32.065 > 7 8 S 0.66666666666667 0.33333333333333 0.97990637664421 32.065 > 7 9 S 0.66666666666667 0.33333333333333 0.27009362335579 32.065 > 9 10 S 0.66666666666667 0.33333333333333 0.77009362335579 32.065 > 9 11 S 0.26380992339496 0.03331172567674 0.12500000000000 32.065 > 11 12 S 0.26380992339496 0.03331172567674 0.62500000000000 32.065 > 11 13 S 0.96668827432326 0.23049819771822 0.12500000000000 32.065 > 13 14 S 0.96668827432326 0.23049819771822 0.62500000000000 32.065 > 13 15 S 0.76950180228178 0.73619007660504 0.12500000000000 32.065 > 15 16 S 0.76950180228178 0.73619007660504 0.62500000000000 32.065 > 15 17 S 0.23049819771822 0.96668827432326 0.37500000000000 32.065 > 17 18 S 0.23049819771822 0.96668827432326 0.87500000000000 32.065 > 17 19 S 0.73619007660504 0.76950180228178 0.37500000000000 32.065 > 19 20 S 0.73619007660504 0.76950180228178 0.87500000000000 32.065 > 19 21 Rb 0.92945552873909 0.58042997624776 0.37500000000000 85.468 > 21 22 Rb 0.92945552873909 0.58042997624776 0.87500000000000 85.468 > 21 23 Rb 0.65097444750867 0.07054447126091 0.37500000000000 85.468 > 23 24 Rb 0.65097444750867 0.07054447126091 0.87500000000000 85.468 > 23 25 Rb 0.41957002375224 0.34902555249133 0.37500000000000 85.468 > 25 26 Rb 0.41957002375224 0.34902555249133 0.87500000000000 85.468 > 25 27 Rb 0.34902555249133 0.41957002375224 0.12500000000000 85.468 > 27 28 Rb 0.34902555249133 0.41957002375224 0.62500000000000 85.468 > 27 29 Rb 0.07054447126091 0.65097444750867 0.12500000000000 85.468 > 29 30 Rb 0.07054447126091 0.65097444750867 0.62500000000000 85.468 > 29 31 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 31 32 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 31 33 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 33 34 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 33 35 Rb 0.58042997624776 0.92945552873909 0.12500000000000 85.468 > 35 36 Rb 0.58042997624776 0.92945552873909 0.62500000000000 85.468 > 35 37 Au 0.45335889258024 0.16614170103775 0.20514424430883 196.967 > 37 38 Au 0.45335889258024 0.16614170103775 0.70514424430883 196.967 > 37 39 Au 0.83385829896225 0.28721719154249 0.20514424430883 196.967 > 39 40 Au 0.83385829896225 0.28721719154249 0.70514424430883 196.967 > 39 41 Au 0.71278280845751 0.54664110741976 0.20514424430883 196.967 > 41 42 Au 0.71278280845751 0.54664110741976 0.70514424430883 196.967 > 41 43 Au 0.54664110741976 0.71278280845751 0.29485575569117 196.967 > 43 44 Au 0.54664110741976 0.71278280845751 0.79485575569117 196.967 > 43 45 Au 0.83385829896225 0.28721719154249 0.04485575569117 196.967 > 45 46 Au 0.83385829896225 0.28721719154249 0.54485575569117 196.967 > 45 47 Au 0.45335889258024 0.16614170103775 0.04485575569117 196.967 > 47 48 Au 0.45335889258024 0.16614170103775 0.54485575569117 196.967 > 47 49 Au 0.28721719154249 0.83385829896225 0.45514424430883 196.967 > 49 50 Au 0.28721719154249 0.83385829896225 0.95514424430883 196.967 > 49 51 Au 0.16614170103775 0.45335889258024 0.45514424430883 196.967 > 51 52 Au 0.16614170103775 0.45335889258024 0.95514424430883 196.967 > 51 53 Au 0.16614170103775 0.45335889258024 0.29485575569117 196.967 > 53 54 Au 0.16614170103775 0.45335889258024 0.79485575569117 196.967 > 53 55 Au 0.28721719154249 0.83385829896225 0.29485575569117 196.967 > 55 56 Au 0.28721719154249 0.83385829896225 0.79485575569117 196.967 > 55 57 Au 0.54664110741976 0.71278280845751 0.45514424430883 196.967 > 57 58 Au 0.54664110741976 0.71278280845751 0.95514424430883 196.967 > 57 59 Au 0.71278280845751 0.54664110741976 0.04485575569117 196.967 > 59 60 Au 0.71278280845751 0.54664110741976 0.54485575569117 196.967 > 59 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7884390 -0.0000000 0.0000000 -0.0000000 4.7884390 0.0000000 0.0000000 0.0000000 5.6593566 -------------------------- Born effective charges -------------------------- 1 S -0.9578666 -0.2157990 -0.0000000 -0.2180936 -1.4283908 0.0000000 0.0000000 0.0000000 -1.5361816 2 S -0.7056745 -0.0817451 -0.0000000 0.0817451 -0.7056745 0.0000000 0.0000000 0.0000000 -0.9195896 3 S -0.7056745 -0.0817451 -0.0000000 0.0817451 -0.7056745 0.0000000 0.0000000 0.0000000 -0.9195896 4 S -0.7056745 0.0817451 -0.0000000 -0.0817451 -0.7056745 0.0000000 0.0000000 0.0000000 -0.9195896 5 S -0.7056745 0.0817451 -0.0000000 -0.0817451 -0.7056745 0.0000000 0.0000000 0.0000000 -0.9195896 6 S -1.1228788 -0.3133634 -0.0000000 -0.3110688 -1.2633787 0.0000000 0.0000000 0.0000000 -1.5361816 7 S -1.4986407 0.0941225 -0.0000000 0.0964171 -0.8876167 0.0000000 0.0000000 0.0000000 -1.5361816 8 S -0.9578666 0.2157990 -0.0000000 0.2180936 -1.4283908 0.0000000 0.0000000 0.0000000 -1.5361816 9 S -1.1228788 0.3133634 -0.0000000 0.3110688 -1.2633787 0.0000000 0.0000000 0.0000000 -1.5361816 10 S -1.4986407 -0.0941225 -0.0000000 -0.0964171 -0.8876167 0.0000000 0.0000000 0.0000000 -1.5361816 11 Rb 1.5359539 0.1024491 -0.0000000 0.2510202 1.0346229 0.0000000 0.0000000 0.0000000 1.2836369 12 Rb 1.0068990 0.0544298 -0.0000000 0.2030009 1.5636778 0.0000000 0.0000000 0.0000000 1.2836369 13 Rb 1.3130124 -0.3797355 -0.0000000 -0.2311644 1.2575645 0.0000000 0.0000000 0.0000000 1.2836369 14 Rb 1.5359539 -0.1024491 -0.0000000 -0.2510202 1.0346229 0.0000000 0.0000000 0.0000000 1.2836369 15 Rb 1.3130124 0.3797355 -0.0000000 0.2311644 1.2575645 0.0000000 0.0000000 0.0000000 1.2836369 16 Rb 1.5911616 -0.0000000 -0.0000000 -0.0000000 1.5911616 0.0000000 0.0000000 0.0000000 1.4396684 17 Rb 1.5911616 -0.0000000 -0.0000000 -0.0000000 1.5911616 0.0000000 0.0000000 0.0000000 1.4396684 18 Rb 1.0068990 -0.0544298 -0.0000000 -0.2030009 1.5636778 0.0000000 0.0000000 0.0000000 1.2836369 19 Au -0.2166882 0.4811531 0.4520629 0.5397931 0.0645909 0.2795202 0.5541383 0.3305531 0.1928575 20 Au 0.4363538 -0.1627592 -0.4681031 -0.1041191 -0.5884511 0.2517378 -0.5633365 0.3146213 0.1928575 21 Au -0.4478116 -0.4063540 0.0160402 -0.3477139 0.2957143 -0.5312580 0.0091982 -0.6451744 0.1928575 22 Au 0.4363538 0.1627592 0.4681031 0.1041191 -0.5884511 0.2517378 0.5633365 0.3146213 0.1928575 23 Au 0.4363538 -0.1627592 0.4681031 -0.1041191 -0.5884511 -0.2517378 0.5633365 -0.3146213 0.1928575 24 Au -0.2166882 0.4811531 -0.4520629 0.5397931 0.0645909 -0.2795202 -0.5541383 -0.3305531 0.1928575 25 Au -0.2166882 -0.4811531 0.4520629 -0.5397931 0.0645909 -0.2795202 0.5541383 -0.3305531 0.1928575 26 Au -0.4478116 0.4063540 0.0160402 0.3477139 0.2957143 0.5312580 0.0091982 0.6451744 0.1928575 27 Au -0.4478116 0.4063540 -0.0160402 0.3477139 0.2957143 -0.5312580 -0.0091982 -0.6451744 0.1928575 28 Au -0.2166882 -0.4811531 -0.4520629 -0.5397931 0.0645909 0.2795202 -0.5541383 0.3305531 0.1928575 29 Au 0.4363538 0.1627592 -0.4681031 0.1041191 -0.5884511 -0.2517378 -0.5633365 -0.3146213 0.1928575 30 Au -0.4478116 -0.4063540 -0.0160402 -0.3477139 0.2957143 0.5312580 -0.0091982 0.6451744 0.1928575 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 6 6 5 ] 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: 0.44, Number of G-points: 315, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/21) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.465 ( -0.000 0.000 0.000) 0.000 0.465 ( -0.000 0.000 0.000) 0.000 0.691 ( 0.000 0.000 0.000) 0.000 0.691 ( 0.000 0.000 0.000) 0.000 0.911 ( -0.000 0.000 0.000) 0.000 0.911 ( -0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 1.121 ( -0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.137 ( -0.000 0.000 0.000) 0.000 1.202 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.398 ( -0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.471 ( -0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.524 ( -0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.593 ( -0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 -0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.623 ( -0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 -0.000 0.000) 0.000 1.911 ( 0.000 -0.000 0.000) 0.000 1.926 ( 0.000 -0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 1.985 ( -0.000 0.000 0.000) 0.000 1.985 ( -0.000 0.000 0.000) 0.000 1.999 ( -0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.059 ( -0.000 0.000 0.000) 0.000 2.104 ( 0.000 -0.000 0.000) 0.000 2.172 ( -0.000 0.000 0.000) 0.000 2.172 ( -0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 -0.000 0.000) 0.000 2.400 ( -0.000 0.000 0.000) 0.000 2.400 ( -0.000 0.000 0.000) 0.000 2.538 ( -0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.598 ( -0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 -0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 2.896 ( -0.000 0.000 0.000) 0.000 3.022 ( 0.000 -0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 3.989 ( 0.000 -0.000 0.000) 0.000 4.016 ( -0.000 0.000 0.000) 0.000 4.016 ( -0.000 0.000 0.000) 0.000 4.068 ( -0.000 0.000 0.000) 0.000 4.068 ( -0.000 0.000 0.000) 0.000 9.317 ( 0.000 0.000 0.000) 0.000 9.325 ( -0.000 0.000 0.000) 0.000 9.325 ( -0.000 0.000 0.000) 0.000 9.443 ( 0.000 0.000 0.000) 0.000 9.443 ( -0.000 0.000 0.000) 0.000 9.482 ( 0.000 -0.000 0.000) 0.000 9.711 ( -0.000 0.000 0.000) 0.000 9.711 ( -0.000 0.000 0.000) 0.000 9.739 ( 0.000 0.000 0.000) 0.000 9.739 ( 0.000 0.000 0.000) 0.000 9.745 ( -0.000 0.000 0.000) 0.000 9.745 ( -0.000 0.000 0.000) 0.000 9.760 ( 0.000 0.000 0.000) 0.000 9.760 ( -0.000 0.000 0.000) 0.000 9.806 ( 0.000 0.000 0.000) 0.000 9.827 ( 0.000 0.000 0.000) 0.000 9.895 ( 0.000 0.000 0.000) 0.000 9.952 ( -0.000 0.000 0.000) 0.000 10.499 ( -0.000 0.000 0.000) 0.000 10.499 ( 0.000 0.000 0.000) 0.000 10.516 ( 0.000 0.000 0.000) 0.000 10.516 ( -0.000 0.000 0.000) 0.000 10.811 ( 0.000 -0.000 0.000) 0.000 10.841 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/21) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.133 ( 6.234 3.599 0.000) 7.198 0.201 ( 8.863 5.117 0.000) 10.234 0.373 ( 15.375 8.877 0.000) 17.753 0.434 ( -2.452 -1.415 0.000) 2.831 0.486 ( 2.141 1.236 0.000) 2.472 0.658 ( -2.663 -1.538 0.000) 3.075 0.672 ( -1.316 -0.760 0.000) 1.520 0.850 ( -4.928 -2.845 0.000) 5.690 0.916 ( 0.540 0.312 0.000) 0.624 0.945 ( 0.147 0.085 0.000) 0.170 1.073 ( -3.857 -2.227 0.000) 4.454 1.110 ( -0.064 -0.037 0.000) 0.073 1.138 ( 0.197 0.114 0.000) 0.228 1.152 ( 0.994 0.574 0.000) 1.148 1.186 ( -1.927 -1.113 0.000) 2.225 1.339 ( -3.711 -2.142 0.000) 4.285 1.372 ( -2.199 -1.269 0.000) 2.539 1.376 ( -2.513 -1.451 0.000) 2.902 1.392 ( -0.479 -0.277 0.000) 0.553 1.422 ( -0.238 -0.137 0.000) 0.274 1.498 ( 0.793 0.458 0.000) 0.916 1.513 ( -0.549 -0.317 0.000) 0.634 1.520 ( -4.237 -2.446 0.000) 4.893 1.533 ( 0.830 0.479 0.000) 0.958 1.581 ( 0.744 0.430 0.000) 0.859 1.603 ( -0.299 -0.173 0.000) 0.346 1.622 ( 1.849 1.067 0.000) 2.135 1.632 ( 0.476 0.275 0.000) 0.550 1.648 ( 1.840 1.062 0.000) 2.124 1.711 ( -2.575 -1.487 0.000) 2.973 1.731 ( -0.803 -0.463 0.000) 0.927 1.821 ( 1.420 0.820 0.000) 1.639 1.872 ( -3.003 -1.734 0.000) 3.467 1.939 ( 2.010 1.160 0.000) 2.321 1.973 ( -0.292 -0.169 0.000) 0.337 1.999 ( 1.096 0.633 0.000) 1.266 2.013 ( -3.127 -1.806 0.000) 3.611 2.017 ( 1.062 0.613 0.000) 1.226 2.040 ( 3.258 1.881 0.000) 3.762 2.041 ( 3.151 1.819 0.000) 3.638 2.114 ( 2.707 1.563 0.000) 3.126 2.131 ( 2.164 1.249 0.000) 2.499 2.163 ( -0.822 -0.475 0.000) 0.949 2.170 ( -0.138 -0.080 0.000) 0.159 2.243 ( 0.021 0.012 0.000) 0.024 2.247 ( -2.156 -1.245 0.000) 2.490 2.252 ( -0.500 -0.288 0.000) 0.577 2.263 ( 0.441 0.254 0.000) 0.509 2.411 ( 0.136 0.078 0.000) 0.157 2.424 ( 0.794 0.458 0.000) 0.916 2.546 ( 0.622 0.359 0.000) 0.718 2.563 ( 0.028 0.016 0.000) 0.032 2.605 ( -0.466 -0.269 0.000) 0.538 2.618 ( -0.824 -0.476 0.000) 0.952 2.758 ( -0.561 -0.324 0.000) 0.648 2.776 ( 0.764 0.441 0.000) 0.882 2.877 ( -1.558 -0.900 0.000) 1.799 2.900 ( 1.197 0.691 0.000) 1.382 3.023 ( -0.521 -0.301 0.000) 0.601 3.037 ( 0.955 0.551 0.000) 1.103 3.957 ( 0.798 0.461 0.000) 0.921 3.991 ( 0.176 0.102 0.000) 0.204 4.021 ( 0.067 0.039 0.000) 0.078 4.023 ( 0.572 0.330 0.000) 0.660 4.070 ( 0.194 0.112 0.000) 0.224 4.194 ( -0.845 -0.488 0.000) 0.976 9.295 ( -1.021 -0.590 0.000) 1.179 9.320 ( -0.491 -0.283 0.000) 0.567 9.346 ( 0.931 0.537 0.000) 1.075 9.413 ( -1.372 -0.792 0.000) 1.585 9.441 ( -0.172 -0.099 0.000) 0.198 9.521 ( 2.191 1.265 0.000) 2.530 9.712 ( 0.100 0.058 0.000) 0.115 9.713 ( 0.216 0.125 0.000) 0.250 9.741 ( 0.114 0.066 0.000) 0.131 9.741 ( 0.151 0.087 0.000) 0.175 9.743 ( -0.157 -0.091 0.000) 0.181 9.744 ( -0.030 -0.017 0.000) 0.034 9.759 ( -0.096 -0.055 0.000) 0.111 9.783 ( -0.270 -0.156 0.000) 0.312 9.807 ( 0.076 0.044 0.000) 0.088 9.822 ( -0.400 -0.231 0.000) 0.462 9.896 ( 0.111 0.064 0.000) 0.128 9.945 ( -0.572 -0.330 0.000) 0.660 10.504 ( 0.060 0.034 0.000) 0.069 10.514 ( 0.601 0.347 0.000) 0.694 10.521 ( 0.982 0.567 0.000) 1.134 10.640 ( -0.009 -0.005 0.000) 0.011 10.802 ( -0.729 -0.421 0.000) 0.842 10.836 ( -0.436 -0.252 0.000) 0.503 ======================= Grid point 2 (3/21) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 6.434 3.715 0.000) 7.429 0.377 ( -2.185 -1.262 0.000) 2.523 0.391 ( 7.807 4.507 0.000) 9.015 0.559 ( 3.186 1.839 0.000) 3.679 0.609 ( -1.156 -0.668 0.000) 1.335 0.622 ( 3.106 1.793 0.000) 3.586 0.677 ( 4.259 2.459 0.000) 4.918 0.729 ( -4.242 -2.449 0.000) 4.898 0.900 ( -4.298 -2.482 0.000) 4.963 0.930 ( 0.409 0.236 0.000) 0.473 0.973 ( -4.553 -2.629 0.000) 5.258 1.115 ( 0.395 0.228 0.000) 0.456 1.148 ( -0.545 -0.315 0.000) 0.630 1.152 ( 0.804 0.464 0.000) 0.928 1.180 ( 1.785 1.030 0.000) 2.061 1.231 ( -3.959 -2.286 0.000) 4.572 1.309 ( -3.186 -1.839 0.000) 3.678 1.310 ( -3.204 -1.850 0.000) 3.699 1.344 ( -4.498 -2.597 0.000) 5.194 1.380 ( -0.479 -0.277 0.000) 0.553 1.453 ( -2.799 -1.616 0.000) 3.232 1.509 ( 0.178 0.103 0.000) 0.206 1.552 ( 2.449 1.414 0.000) 2.827 1.555 ( 0.851 0.491 0.000) 0.983 1.597 ( 0.157 0.091 0.000) 0.182 1.609 ( 1.214 0.701 0.000) 1.402 1.642 ( 0.561 0.324 0.000) 0.648 1.649 ( 0.802 0.463 0.000) 0.926 1.677 ( -0.417 -0.241 0.000) 0.481 1.691 ( 1.744 1.007 0.000) 2.013 1.707 ( -1.290 -0.745 0.000) 1.489 1.812 ( -2.263 -1.307 0.000) 2.613 1.847 ( 0.489 0.282 0.000) 0.565 1.944 ( -2.125 -1.227 0.000) 2.453 1.967 ( -0.220 -0.127 0.000) 0.254 1.983 ( 1.442 0.833 0.000) 1.666 2.026 ( 1.138 0.657 0.000) 1.315 2.041 ( 1.140 0.658 0.000) 1.316 2.097 ( 1.433 0.827 0.000) 1.654 2.122 ( 2.167 1.251 0.000) 2.502 2.138 ( 0.259 0.150 0.000) 0.299 2.138 ( -1.182 -0.682 0.000) 1.365 2.173 ( 0.655 0.378 0.000) 0.757 2.184 ( 1.983 1.145 0.000) 2.290 2.225 ( 1.224 0.707 0.000) 1.414 2.237 ( -0.806 -0.465 0.000) 0.930 2.256 ( 0.656 0.379 0.000) 0.758 2.276 ( 0.585 0.338 0.000) 0.675 2.401 ( -1.222 -0.706 0.000) 1.411 2.425 ( -0.403 -0.233 0.000) 0.465 2.559 ( 0.309 0.178 0.000) 0.356 2.560 ( -1.931 -1.115 0.000) 2.230 2.564 ( 0.214 0.124 0.000) 0.248 2.638 ( 1.091 0.630 0.000) 1.260 2.753 ( 0.247 0.142 0.000) 0.285 2.799 ( 1.008 0.582 0.000) 1.164 2.839 ( -1.336 -0.771 0.000) 1.543 2.903 ( -1.252 -0.723 0.000) 1.446 3.021 ( 0.471 0.272 0.000) 0.543 3.058 ( 0.739 0.426 0.000) 0.853 3.979 ( 0.967 0.558 0.000) 1.117 3.995 ( 0.146 0.084 0.000) 0.169 4.022 ( 0.021 0.012 0.000) 0.024 4.038 ( 0.620 0.358 0.000) 0.716 4.075 ( 0.236 0.136 0.000) 0.273 4.172 ( -1.022 -0.590 0.000) 1.181 9.277 ( -0.592 -0.342 0.000) 0.684 9.305 ( -0.676 -0.391 0.000) 0.781 9.360 ( 0.270 0.156 0.000) 0.312 9.398 ( 0.001 0.001 0.000) 0.002 9.436 ( -0.326 -0.188 0.000) 0.376 9.563 ( 1.377 0.795 0.000) 1.589 9.715 ( 0.116 0.067 0.000) 0.134 9.720 ( 0.407 0.235 0.000) 0.470 9.738 ( -0.283 -0.163 0.000) 0.327 9.743 ( -0.043 -0.025 0.000) 0.050 9.744 ( 0.139 0.080 0.000) 0.161 9.745 ( 0.216 0.125 0.000) 0.249 9.755 ( -0.203 -0.117 0.000) 0.234 9.776 ( -0.259 -0.150 0.000) 0.299 9.808 ( 0.031 0.018 0.000) 0.036 9.813 ( -0.313 -0.181 0.000) 0.361 9.900 ( 0.281 0.162 0.000) 0.325 9.929 ( -0.794 -0.459 0.000) 0.917 10.505 ( 0.043 0.025 0.000) 0.050 10.518 ( 0.067 0.039 0.000) 0.077 10.558 ( 1.758 1.015 0.000) 2.030 10.640 ( -0.069 -0.040 0.000) 0.080 10.784 ( -0.755 -0.436 0.000) 0.872 10.823 ( -0.616 -0.355 0.000) 0.711 ======================= Grid point 3 (4/21) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.000 0.000 0.000) 0.000 0.378 ( 0.000 0.000 0.000) 0.000 0.532 ( -0.000 -0.000 0.000) 0.000 0.550 ( 0.000 0.000 0.000) 0.000 0.552 ( 0.000 0.000 0.000) 0.000 0.662 ( 0.000 0.000 0.000) 0.000 0.718 ( 0.000 0.000 0.000) 0.000 0.764 ( 0.000 0.000 0.000) 0.000 0.780 ( -0.000 -0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.176 ( -0.000 -0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.229 ( -0.000 -0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.261 ( -0.000 -0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.595 ( -0.000 -0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.256 ( -0.000 -0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.158 ( 0.000 0.000 0.000) 0.000 9.270 ( 0.000 0.000 0.000) 0.000 9.297 ( 0.000 0.000 0.000) 0.000 9.362 ( 0.000 0.000 0.000) 0.000 9.401 ( 0.000 0.000 0.000) 0.000 9.430 ( 0.000 0.000 0.000) 0.000 9.579 ( 0.000 0.000 0.000) 0.000 9.716 ( 0.000 0.000 0.000) 0.000 9.729 ( -0.000 -0.000 0.000) 0.000 9.731 ( 0.000 0.000 0.000) 0.000 9.743 ( 0.000 0.000 0.000) 0.000 9.746 ( 0.000 0.000 0.000) 0.000 9.750 ( 0.000 0.000 0.000) 0.000 9.751 ( -0.000 -0.000 0.000) 0.000 9.773 ( 0.000 0.000 0.000) 0.000 9.809 ( -0.000 -0.000 0.000) 0.000 9.810 ( 0.000 0.000 0.000) 0.000 9.907 ( 0.000 0.000 0.000) 0.000 9.916 ( 0.000 0.000 0.000) 0.000 10.506 ( 0.000 0.000 0.000) 0.000 10.518 ( 0.000 0.000 0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 10.638 ( 0.000 0.000 0.000) 0.000 10.775 ( 0.000 0.000 0.000) 0.000 10.815 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/21) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( 3.942 6.827 0.000) 7.883 0.333 ( 4.399 7.620 0.000) 8.798 0.425 ( 0.174 0.302 0.000) 0.349 0.512 ( 1.369 2.372 0.000) 2.739 0.588 ( 4.420 7.656 0.000) 8.840 0.637 ( 0.302 0.522 0.000) 0.603 0.640 ( -0.095 -0.165 0.000) 0.191 0.759 ( -3.593 -6.224 0.000) 7.186 0.912 ( -0.184 -0.319 0.000) 0.369 0.930 ( -1.689 -2.926 0.000) 3.378 1.038 ( -1.280 -2.217 0.000) 2.560 1.080 ( -0.814 -1.411 0.000) 1.629 1.151 ( 0.811 1.405 0.000) 1.623 1.153 ( -0.734 -1.272 0.000) 1.469 1.168 ( 0.688 1.191 0.000) 1.376 1.278 ( -2.174 -3.766 0.000) 4.349 1.334 ( -1.505 -2.607 0.000) 3.010 1.335 ( -1.682 -2.914 0.000) 3.364 1.350 ( -3.657 -6.335 0.000) 7.315 1.377 ( -0.663 -1.149 0.000) 1.327 1.478 ( -0.552 -0.956 0.000) 1.103 1.507 ( -0.273 -0.472 0.000) 0.545 1.513 ( 0.246 0.427 0.000) 0.493 1.547 ( 0.513 0.889 0.000) 1.026 1.596 ( -0.188 -0.326 0.000) 0.377 1.598 ( 0.750 1.298 0.000) 1.499 1.647 ( 0.539 0.934 0.000) 1.079 1.665 ( -1.175 -2.035 0.000) 2.350 1.672 ( 1.372 2.376 0.000) 2.743 1.678 ( 1.146 1.985 0.000) 2.292 1.714 ( -0.761 -1.318 0.000) 1.522 1.825 ( -1.550 -2.684 0.000) 3.099 1.846 ( 0.835 1.446 0.000) 1.670 1.965 ( -1.100 -1.906 0.000) 2.200 1.969 ( 0.004 0.007 0.000) 0.008 1.973 ( 1.170 2.026 0.000) 2.340 2.026 ( 0.814 1.410 0.000) 1.628 2.054 ( 0.398 0.690 0.000) 0.797 2.060 ( 1.361 2.358 0.000) 2.722 2.082 ( 1.083 1.876 0.000) 2.166 2.148 ( -0.554 -0.960 0.000) 1.109 2.149 ( 0.066 0.114 0.000) 0.131 2.166 ( -0.084 -0.146 0.000) 0.168 2.169 ( 1.239 2.146 0.000) 2.477 2.223 ( 0.287 0.497 0.000) 0.574 2.239 ( -0.613 -1.061 0.000) 1.225 2.263 ( 1.050 1.819 0.000) 2.101 2.276 ( 0.575 0.996 0.000) 1.150 2.411 ( -0.393 -0.680 0.000) 0.785 2.436 ( 0.434 0.752 0.000) 0.868 2.557 ( 0.344 0.596 0.000) 0.689 2.563 ( 0.026 0.046 0.000) 0.053 2.566 ( -1.784 -3.090 0.000) 3.568 2.623 ( 0.465 0.806 0.000) 0.931 2.769 ( 0.373 0.646 0.000) 0.746 2.777 ( 0.313 0.542 0.000) 0.626 2.847 ( -1.093 -1.893 0.000) 2.186 2.908 ( -0.367 -0.636 0.000) 0.734 3.024 ( 0.230 0.398 0.000) 0.459 3.050 ( 0.472 0.817 0.000) 0.944 3.973 ( 0.632 1.095 0.000) 1.265 3.995 ( 0.164 0.284 0.000) 0.328 4.021 ( -0.002 -0.004 0.000) 0.004 4.032 ( 0.219 0.380 0.000) 0.439 4.078 ( 0.380 0.658 0.000) 0.760 4.177 ( -0.721 -1.248 0.000) 1.442 9.281 ( -0.394 -0.683 0.000) 0.788 9.307 ( -0.537 -0.930 0.000) 1.074 9.361 ( 0.453 0.784 0.000) 0.906 9.398 ( -0.246 -0.426 0.000) 0.491 9.436 ( -0.240 -0.416 0.000) 0.480 9.554 ( 0.995 1.723 0.000) 1.990 9.715 ( 0.142 0.246 0.000) 0.284 9.717 ( 0.164 0.284 0.000) 0.327 9.740 ( -0.137 -0.237 0.000) 0.273 9.743 ( 0.064 0.110 0.000) 0.127 9.743 ( -0.037 -0.064 0.000) 0.074 9.744 ( 0.127 0.220 0.000) 0.254 9.757 ( -0.075 -0.129 0.000) 0.149 9.778 ( -0.196 -0.340 0.000) 0.393 9.808 ( 0.031 0.054 0.000) 0.062 9.816 ( -0.213 -0.369 0.000) 0.426 9.899 ( 0.116 0.201 0.000) 0.233 9.934 ( -0.454 -0.786 0.000) 0.908 10.508 ( 0.049 0.085 0.000) 0.098 10.513 ( 0.000 0.000 0.000) 0.001 10.549 ( 1.043 1.806 0.000) 2.086 10.642 ( 0.107 0.185 0.000) 0.214 10.789 ( -0.468 -0.811 0.000) 0.937 10.826 ( -0.444 -0.768 0.000) 0.887 ======================= Grid point 9 (6/21) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 2.040 5.011 0.000) 5.410 0.439 ( -1.088 6.930 0.000) 7.015 0.469 ( 5.006 3.176 0.000) 5.929 0.560 ( -2.256 -1.115 0.000) 2.516 0.569 ( -1.870 -3.185 0.000) 3.693 0.666 ( 1.015 3.108 0.000) 3.269 0.676 ( 5.054 -2.803 0.000) 5.779 0.718 ( 0.796 0.542 0.000) 0.963 0.818 ( -5.388 -6.272 0.000) 8.269 0.910 ( 0.978 -1.794 0.000) 2.043 0.976 ( -4.811 2.820 0.000) 5.576 1.115 ( 4.038 0.214 0.000) 4.044 1.158 ( 0.636 1.798 0.000) 1.907 1.180 ( -0.369 2.316 0.000) 2.345 1.206 ( -2.091 -0.951 0.000) 2.297 1.208 ( 2.535 1.746 0.000) 3.078 1.255 ( -0.656 -4.195 0.000) 4.246 1.273 ( -2.251 -2.860 0.000) 3.639 1.274 ( -2.950 -1.763 0.000) 3.437 1.357 ( 0.398 -1.901 0.000) 1.942 1.416 ( -3.253 -1.894 0.000) 3.765 1.507 ( 3.169 -5.036 0.000) 5.950 1.525 ( -0.167 1.342 0.000) 1.352 1.560 ( 0.397 -0.010 0.000) 0.398 1.592 ( 0.155 -0.487 0.000) 0.511 1.626 ( 0.782 1.176 0.000) 1.412 1.658 ( 0.317 0.925 0.000) 0.978 1.665 ( 0.110 1.302 0.000) 1.307 1.685 ( -0.789 -1.427 0.000) 1.631 1.695 ( -0.238 0.574 0.000) 0.621 1.716 ( 0.853 1.556 0.000) 1.775 1.779 ( -0.933 -1.797 0.000) 2.024 1.848 ( -0.406 -0.498 0.000) 0.642 1.967 ( -0.499 3.425 0.000) 3.461 1.973 ( -0.124 0.774 0.000) 0.784 2.001 ( -0.173 1.022 0.000) 1.036 2.045 ( 0.074 0.928 0.000) 0.931 2.046 ( 0.178 -0.821 0.000) 0.840 2.096 ( 0.389 -1.207 0.000) 1.268 2.105 ( -0.390 0.293 0.000) 0.488 2.136 ( -0.833 1.020 0.000) 1.317 2.155 ( 3.049 0.192 0.000) 3.055 2.177 ( 1.549 0.031 0.000) 1.549 2.192 ( 0.380 -0.528 0.000) 0.650 2.213 ( -0.679 -1.867 0.000) 1.987 2.256 ( 0.797 1.918 0.000) 2.077 2.284 ( -1.035 0.898 0.000) 1.370 2.293 ( 0.024 1.072 0.000) 1.072 2.404 ( 0.009 1.574 0.000) 1.574 2.436 ( -1.938 1.260 0.000) 2.312 2.517 ( 0.216 -2.988 0.000) 2.996 2.563 ( -0.080 0.207 0.000) 0.222 2.567 ( 0.234 0.078 0.000) 0.247 2.637 ( 0.796 -0.568 0.000) 0.978 2.774 ( -0.489 1.757 0.000) 1.823 2.799 ( 0.072 -0.362 0.000) 0.369 2.824 ( 1.528 -0.597 0.000) 1.640 2.871 ( -1.677 -2.504 0.000) 3.013 3.037 ( 0.081 1.114 0.000) 1.117 3.062 ( 0.388 -0.020 0.000) 0.388 3.994 ( 0.409 0.840 0.000) 0.934 4.000 ( -0.098 0.346 0.000) 0.360 4.021 ( 0.031 -0.111 0.000) 0.115 4.035 ( 0.338 -0.541 0.000) 0.638 4.092 ( -0.071 1.457 0.000) 1.458 4.153 ( -0.319 -1.307 0.000) 1.345 9.272 ( -0.229 -0.049 0.000) 0.234 9.291 ( -0.099 -0.895 0.000) 0.900 9.370 ( -0.225 0.736 0.000) 0.770 9.400 ( 0.308 0.226 0.000) 0.382 9.427 ( -0.133 -0.727 0.000) 0.739 9.579 ( 0.399 0.687 0.000) 0.794 9.719 ( -0.079 0.367 0.000) 0.376 9.725 ( 0.431 0.210 0.000) 0.480 9.734 ( -0.280 -0.271 0.000) 0.390 9.742 ( -0.003 -0.086 0.000) 0.086 9.745 ( 0.073 0.003 0.000) 0.074 9.749 ( 0.162 0.217 0.000) 0.270 9.753 ( -0.202 -0.072 0.000) 0.215 9.772 ( -0.062 -0.285 0.000) 0.292 9.809 ( 0.008 0.037 0.000) 0.037 9.810 ( -0.105 -0.102 0.000) 0.146 9.904 ( 0.292 0.221 0.000) 0.366 9.918 ( -0.469 -0.569 0.000) 0.737 10.507 ( -0.107 0.107 0.000) 0.151 10.514 ( 0.235 -0.298 0.000) 0.380 10.579 ( 0.679 0.873 0.000) 1.106 10.645 ( -0.217 0.531 0.000) 0.574 10.778 ( -0.259 0.007 0.000) 0.260 10.810 ( -0.190 -1.004 0.000) 1.022 ======================= Grid point 15 (7/21) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -2.302 -3.986 0.000) 4.603 0.468 ( 2.302 3.986 0.000) 4.603 0.516 ( -1.089 -1.887 0.000) 2.179 0.516 ( 1.089 1.887 0.000) 2.179 0.598 ( -0.000 -0.000 0.000) 0.000 0.672 ( -3.032 -5.251 0.000) 6.063 0.672 ( 3.032 5.251 0.000) 6.063 0.704 ( -0.000 -0.000 0.000) 0.000 0.717 ( -0.000 -0.000 0.000) 0.000 0.890 ( -0.000 -0.000 0.000) 0.000 1.063 ( -2.643 -4.578 0.000) 5.287 1.063 ( 2.643 4.578 0.000) 5.287 1.196 ( -1.103 -1.910 0.000) 2.206 1.196 ( 1.103 1.910 0.000) 2.206 1.211 ( -0.000 -0.000 0.000) 0.000 1.215 ( -0.000 -0.000 0.000) 0.000 1.239 ( -0.000 -0.000 0.000) 0.000 1.241 ( -0.807 -1.398 0.000) 1.614 1.241 ( 0.807 1.398 0.000) 1.614 1.329 ( -0.000 -0.000 0.000) 0.000 1.416 ( -1.433 -2.481 0.000) 2.865 1.416 ( 1.433 2.481 0.000) 2.865 1.551 ( -0.515 -0.891 0.000) 1.029 1.551 ( 0.515 0.891 0.000) 1.029 1.586 ( -0.000 -0.000 0.000) 0.000 1.653 ( -0.776 -1.344 0.000) 1.552 1.653 ( 0.776 1.344 0.000) 1.552 1.680 ( -0.000 -0.000 0.000) 0.000 1.684 ( -0.663 -1.149 0.000) 1.327 1.684 ( 0.663 1.149 0.000) 1.327 1.747 ( -0.789 -1.366 0.000) 1.577 1.747 ( 0.789 1.366 0.000) 1.577 1.842 ( -0.000 -0.000 0.000) 0.000 1.985 ( -0.000 -0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.019 ( -0.206 -0.357 0.000) 0.412 2.019 ( 0.206 0.357 0.000) 0.412 2.065 ( -0.728 -1.261 0.000) 1.456 2.065 ( 0.728 1.261 0.000) 1.456 2.144 ( 0.000 0.000 0.000) 0.000 2.158 ( -0.841 -1.456 0.000) 1.681 2.158 ( 0.841 1.456 0.000) 1.681 2.169 ( -0.878 -1.521 0.000) 1.756 2.169 ( 0.878 1.521 0.000) 1.756 2.181 ( -0.000 -0.000 0.000) 0.000 2.281 ( -0.337 -0.583 0.000) 0.673 2.281 ( 0.337 0.583 0.000) 0.673 2.305 ( -0.000 -0.000 0.000) 0.000 2.454 ( -0.000 -0.000 0.000) 0.000 2.456 ( -0.538 -0.932 0.000) 1.076 2.456 ( 0.538 0.932 0.000) 1.076 2.566 ( -0.059 -0.102 0.000) 0.118 2.566 ( 0.059 0.102 0.000) 0.118 2.628 ( -0.000 -0.000 0.000) 0.000 2.793 ( -0.000 -0.000 0.000) 0.000 2.815 ( -0.000 -0.000 0.000) 0.000 2.819 ( -0.664 -1.149 0.000) 1.327 2.819 ( 0.664 1.149 0.000) 1.327 3.056 ( -0.336 -0.582 0.000) 0.672 3.056 ( 0.336 0.582 0.000) 0.672 4.003 ( -0.000 -0.000 0.000) 0.000 4.005 ( -0.000 -0.000 0.000) 0.000 4.023 ( -0.253 -0.438 0.000) 0.505 4.023 ( 0.253 0.438 0.000) 0.505 4.124 ( -0.813 -1.408 0.000) 1.626 4.124 ( 0.813 1.408 0.000) 1.626 9.277 ( -0.251 -0.435 0.000) 0.503 9.277 ( 0.251 0.435 0.000) 0.503 9.379 ( -0.000 -0.000 0.000) 0.000 9.410 ( -0.417 -0.722 0.000) 0.834 9.410 ( 0.417 0.722 0.000) 0.834 9.586 ( -0.000 -0.000 0.000) 0.000 9.727 ( -0.000 -0.000 0.000) 0.000 9.727 ( -0.092 -0.159 0.000) 0.183 9.727 ( 0.092 0.159 0.000) 0.183 9.741 ( -0.000 -0.000 0.000) 0.000 9.744 ( -0.000 -0.000 0.000) 0.000 9.752 ( -0.039 -0.068 0.000) 0.079 9.752 ( 0.039 0.068 0.000) 0.079 9.768 ( -0.000 -0.000 0.000) 0.000 9.809 ( -0.015 -0.026 0.000) 0.030 9.809 ( 0.015 0.026 0.000) 0.030 9.909 ( -0.166 -0.287 0.000) 0.331 9.909 ( 0.166 0.287 0.000) 0.331 10.509 ( -0.077 -0.134 0.000) 0.155 10.509 ( 0.077 0.134 0.000) 0.155 10.588 ( -0.000 -0.000 0.000) 0.000 10.652 ( -0.000 -0.000 0.000) 0.000 10.789 ( -0.514 -0.890 0.000) 1.028 10.789 ( 0.514 0.890 0.000) 1.028 ======================= Grid point 43 (8/21) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.153 ( 0.000 0.000 7.181) 7.181 0.153 ( 0.000 0.000 7.181) 7.181 0.382 ( 0.000 0.000 17.826) 17.826 0.499 ( 0.000 0.000 2.299) 2.299 0.499 ( 0.000 0.000 2.299) 2.299 0.629 ( 0.000 0.000 -4.109) 4.109 0.629 ( 0.000 0.000 -4.109) 4.109 0.892 ( 0.000 0.000 -2.712) 2.712 0.892 ( -0.000 0.000 -2.712) 2.712 0.926 ( 0.000 0.000 -1.056) 1.056 1.123 ( -0.000 0.000 1.874) 1.874 1.123 ( -0.000 0.000 1.874) 1.874 1.189 ( -0.000 0.000 3.268) 3.268 1.189 ( -0.000 0.000 3.268) 3.268 1.197 ( 0.000 -0.000 -0.380) 0.380 1.353 ( 0.000 0.000 -3.746) 3.746 1.353 ( -0.000 0.000 -3.746) 3.746 1.365 ( 0.000 -0.000 -2.555) 2.555 1.384 ( -0.000 0.000 -1.698) 1.698 1.384 ( -0.000 0.000 -1.698) 1.698 1.423 ( 0.000 -0.000 -2.291) 2.291 1.536 ( 0.000 0.000 -4.789) 4.789 1.557 ( 0.000 0.000 2.252) 2.252 1.557 ( 0.000 0.000 2.252) 2.252 1.596 ( 0.000 0.000 1.435) 1.435 1.596 ( 0.000 0.000 0.590) 0.590 1.596 ( -0.000 0.000 0.590) 0.590 1.674 ( 0.000 0.000 4.225) 4.225 1.674 ( 0.000 0.000 4.225) 4.225 1.716 ( 0.000 0.000 -0.571) 0.571 1.738 ( 0.000 0.000 1.419) 1.419 1.790 ( 0.000 0.000 -0.871) 0.871 1.921 ( -0.000 0.000 1.059) 1.059 1.956 ( 0.000 0.000 -2.340) 2.340 1.956 ( -0.000 0.000 -2.340) 2.340 1.992 ( 0.000 0.000 -1.083) 1.083 1.992 ( -0.000 0.000 -1.083) 1.083 2.026 ( -0.000 0.000 2.780) 2.780 2.030 ( 0.000 0.000 -2.697) 2.697 2.030 ( -0.000 0.000 -2.697) 2.697 2.097 ( 0.000 0.000 0.680) 0.680 2.169 ( -0.000 0.000 0.313) 0.313 2.169 ( -0.000 0.000 0.313) 0.313 2.170 ( 0.000 0.000 3.030) 3.030 2.248 ( -0.000 0.000 -0.935) 0.935 2.248 ( 0.000 0.000 -0.935) 0.935 2.251 ( 0.000 0.000 1.013) 1.013 2.279 ( -0.000 0.000 -0.471) 0.471 2.442 ( 0.000 0.000 3.373) 3.373 2.442 ( 0.000 0.000 3.373) 3.373 2.502 ( 0.000 0.000 -3.355) 3.355 2.590 ( -0.000 0.000 -8.002) 8.002 2.595 ( 0.000 0.000 -0.521) 0.521 2.595 ( 0.000 0.000 -0.521) 0.521 2.773 ( -0.000 0.000 0.721) 0.721 2.773 ( 0.000 0.000 0.721) 0.721 2.881 ( -0.000 0.000 -1.475) 1.475 2.881 ( 0.000 0.000 -1.475) 1.475 2.946 ( 0.000 0.000 4.312) 4.312 3.034 ( -0.000 0.000 0.878) 0.878 3.949 ( -0.000 0.000 0.162) 0.162 3.983 ( 0.000 0.000 -0.575) 0.575 4.019 ( 0.000 0.000 0.284) 0.284 4.019 ( 0.000 0.000 0.284) 0.284 4.061 ( 0.000 0.000 -0.659) 0.659 4.061 ( 0.000 -0.000 -0.659) 0.659 9.340 ( 0.000 0.000 1.348) 1.348 9.340 ( 0.000 0.000 1.348) 1.348 9.423 ( -0.000 0.000 1.115) 1.115 9.435 ( -0.000 0.000 -0.813) 0.813 9.435 ( -0.000 0.000 -0.813) 0.813 9.482 ( 0.000 0.000 -0.112) 0.112 9.714 ( 0.000 0.000 0.281) 0.281 9.714 ( -0.000 0.000 0.281) 0.281 9.737 ( -0.000 0.000 -0.207) 0.207 9.737 ( 0.000 0.000 -0.207) 0.207 9.747 ( 0.000 0.000 0.181) 0.181 9.747 ( -0.000 0.000 0.181) 0.181 9.758 ( 0.000 0.000 -0.138) 0.138 9.758 ( -0.000 0.000 -0.138) 0.138 9.791 ( 0.000 -0.000 -1.299) 1.299 9.797 ( 0.000 -0.000 -2.172) 2.172 9.984 ( -0.000 0.000 2.445) 2.445 10.064 ( 0.000 0.000 0.064) 0.064 10.499 ( 0.000 -0.000 0.081) 0.081 10.499 ( -0.000 0.000 0.081) 0.081 10.514 ( 0.000 0.000 -0.231) 0.231 10.514 ( 0.000 0.000 -0.231) 0.231 10.811 ( -0.000 0.000 -0.016) 0.016 10.835 ( 0.000 0.000 -0.589) 0.589 ======================= Grid point 44 (9/21) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( 3.543 2.046 5.502) 6.856 0.239 ( 5.941 3.430 3.654) 7.773 0.467 ( 5.675 3.276 7.425) 9.903 0.484 ( -0.642 -0.370 3.320) 3.402 0.543 ( 3.757 2.169 2.407) 4.961 0.609 ( -0.871 -0.503 -1.686) 1.964 0.621 ( -0.443 -0.256 -1.960) 2.026 0.857 ( -2.789 -1.610 -0.159) 3.225 0.905 ( 0.764 0.441 -2.215) 2.384 0.943 ( 0.343 0.198 -1.955) 1.995 1.071 ( -3.892 -2.247 1.366) 4.697 1.110 ( -0.401 -0.232 1.124) 1.216 1.177 ( -1.859 -1.073 0.486) 2.201 1.183 ( 0.118 0.068 3.192) 3.195 1.193 ( -0.272 -0.157 2.445) 2.465 1.294 ( -3.353 -1.936 -3.679) 5.341 1.336 ( -2.302 -1.329 -5.234) 5.870 1.360 ( -1.464 -0.845 -1.819) 2.484 1.366 ( -2.174 -1.255 -1.740) 3.054 1.376 ( -0.670 -0.387 -1.770) 1.931 1.441 ( 1.090 0.630 -2.223) 2.555 1.468 ( -2.922 -1.687 -2.317) 4.093 1.561 ( 0.178 0.103 1.677) 1.690 1.569 ( 0.956 0.552 2.372) 2.616 1.590 ( 0.593 0.342 0.672) 0.959 1.620 ( 0.826 0.477 0.295) 0.998 1.624 ( 1.526 0.881 0.500) 1.831 1.666 ( -0.581 -0.336 3.778) 3.837 1.694 ( 1.117 0.645 3.764) 3.979 1.705 ( -0.744 -0.430 1.013) 1.328 1.721 ( -0.713 -0.412 -0.557) 0.995 1.802 ( 0.927 0.535 -1.406) 1.767 1.940 ( 1.365 0.788 -0.332) 1.610 1.944 ( -0.906 -0.523 -2.519) 2.728 1.964 ( -0.343 -0.198 -1.535) 1.585 1.998 ( -0.047 -0.027 -0.940) 0.942 2.003 ( -1.420 -0.820 1.073) 1.959 2.027 ( 2.750 1.588 -1.072) 3.351 2.061 ( 0.976 0.564 3.852) 4.014 2.072 ( 2.152 1.243 -3.024) 3.914 2.092 ( -0.815 -0.471 0.774) 1.219 2.109 ( -0.518 -0.299 2.749) 2.813 2.168 ( 0.010 0.006 0.157) 0.157 2.187 ( 1.699 0.981 2.378) 3.083 2.233 ( -1.638 -0.946 -0.829) 2.066 2.245 ( -0.459 -0.265 -0.250) 0.586 2.256 ( 0.384 0.222 -0.095) 0.454 2.261 ( -0.195 -0.113 0.316) 0.388 2.439 ( -0.332 -0.192 1.685) 1.728 2.445 ( 0.118 0.068 1.806) 1.811 2.513 ( 0.606 0.350 -2.866) 2.950 2.532 ( -1.076 -0.621 -2.697) 2.969 2.594 ( -1.471 -0.849 -1.677) 2.387 2.608 ( 1.114 0.643 -0.539) 1.394 2.764 ( -0.712 -0.411 0.581) 1.006 2.777 ( 0.457 0.264 0.292) 0.603 2.862 ( -1.498 -0.865 -1.394) 2.222 2.925 ( -0.138 -0.080 -2.934) 2.938 2.961 ( 2.547 1.470 1.528) 3.314 3.044 ( 0.730 0.422 0.636) 1.056 3.958 ( 0.732 0.423 0.078) 0.849 3.986 ( 0.239 0.138 -0.505) 0.575 4.022 ( 0.099 0.057 0.156) 0.194 4.026 ( 0.576 0.333 0.309) 0.733 4.063 ( 0.177 0.102 -0.681) 0.711 4.112 ( 2.357 1.361 -3.743) 4.628 9.324 ( -1.409 -0.813 1.521) 2.227 9.334 ( -0.550 -0.318 1.271) 1.421 9.391 ( -0.933 -0.539 2.081) 2.343 9.411 ( -0.976 -0.563 -0.209) 1.146 9.443 ( -0.020 -0.012 0.259) 0.260 9.516 ( 2.000 1.155 -0.553) 2.375 9.715 ( 0.107 0.062 0.287) 0.313 9.716 ( 0.210 0.121 0.276) 0.367 9.738 ( 0.085 0.049 -0.216) 0.238 9.739 ( 0.133 0.077 -0.208) 0.258 9.745 ( -0.114 -0.066 0.194) 0.235 9.746 ( -0.038 -0.022 0.180) 0.185 9.757 ( -0.090 -0.052 -0.131) 0.167 9.762 ( 0.265 0.153 -1.021) 1.066 9.783 ( -0.473 -0.273 -1.080) 1.210 9.792 ( -0.416 -0.240 -2.181) 2.233 9.976 ( -0.654 -0.378 2.307) 2.428 9.990 ( -3.068 -1.771 4.044) 5.376 10.503 ( 0.065 0.038 -0.042) 0.086 10.512 ( 0.346 0.200 -0.151) 0.427 10.521 ( 1.259 0.727 0.015) 1.454 10.580 ( 2.963 1.711 -3.089) 4.610 10.802 ( -0.694 -0.401 0.031) 0.802 10.829 ( -0.487 -0.281 -0.625) 0.841 ======================= Grid point 45 (10/21) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 5.757 3.324 3.602) 7.561 0.355 ( 3.382 1.952 0.999) 4.031 0.479 ( 1.107 0.639 4.021) 4.219 0.566 ( 0.984 0.568 -2.276) 2.544 0.587 ( 3.139 1.812 1.177) 3.811 0.612 ( 0.174 0.100 0.218) 0.296 0.691 ( 3.894 2.248 2.250) 5.028 0.783 ( -2.598 -1.500 3.063) 4.287 0.907 ( -1.973 -1.139 -1.289) 2.617 0.917 ( -1.453 -0.839 -0.213) 1.691 0.975 ( -3.846 -2.221 0.136) 4.444 1.117 ( 0.161 0.093 0.853) 0.873 1.128 ( -0.793 -0.458 -0.771) 1.196 1.161 ( -3.090 -1.784 -1.089) 3.731 1.208 ( 0.648 0.374 2.677) 2.780 1.221 ( -0.864 -0.499 -1.426) 1.740 1.262 ( -3.144 -1.815 -4.243) 5.584 1.288 ( -3.058 -1.766 -0.505) 3.567 1.317 ( -2.417 -1.395 -0.882) 2.927 1.368 ( -0.231 -0.133 -1.449) 1.474 1.436 ( -1.020 -0.589 -0.752) 1.398 1.472 ( 1.364 0.788 -2.690) 3.117 1.560 ( -0.180 -0.104 0.660) 0.692 1.586 ( 0.314 0.181 1.770) 1.807 1.605 ( 0.220 0.127 -0.487) 0.550 1.628 ( 0.424 0.245 0.220) 0.536 1.654 ( 0.091 0.053 2.775) 2.777 1.659 ( 1.380 0.797 1.026) 1.895 1.692 ( 0.030 0.017 1.370) 1.370 1.710 ( -0.315 -0.182 0.445) 0.575 1.738 ( 1.972 1.139 4.110) 4.699 1.819 ( 0.281 0.162 -2.256) 2.279 1.902 ( -2.894 -1.671 4.339) 5.477 1.927 ( -1.209 -0.698 -0.135) 1.402 1.952 ( -1.331 -0.768 -1.176) 1.935 1.980 ( 0.836 0.483 -0.552) 1.112 2.011 ( 1.080 0.623 -2.010) 2.365 2.054 ( -0.091 -0.052 1.567) 1.570 2.091 ( 1.493 0.862 -2.422) 2.973 2.106 ( 1.205 0.695 -0.353) 1.435 2.113 ( 0.944 0.545 0.587) 1.237 2.142 ( 2.027 1.170 0.033) 2.341 2.168 ( -0.700 -0.404 0.404) 0.904 2.185 ( -1.113 -0.643 -1.645) 2.088 2.234 ( 1.995 1.152 2.956) 3.748 2.243 ( 0.387 0.223 -0.598) 0.746 2.266 ( 0.113 0.065 0.489) 0.506 2.282 ( 1.894 1.093 0.423) 2.227 2.417 ( -1.703 -0.983 0.479) 2.024 2.441 ( -0.499 -0.288 1.336) 1.455 2.521 ( 0.313 0.181 -3.566) 3.584 2.528 ( 0.033 0.019 -2.401) 2.401 2.556 ( -1.520 -0.877 -0.257) 1.774 2.637 ( 1.137 0.657 -0.340) 1.357 2.752 ( -0.144 -0.083 -0.043) 0.172 2.789 ( 0.150 0.086 -0.838) 0.855 2.829 ( -0.762 -0.440 -0.833) 1.211 2.895 ( -1.922 -1.109 -1.604) 2.738 3.014 ( 1.801 1.040 0.398) 2.118 3.060 ( 0.553 0.319 0.221) 0.676 3.978 ( 0.922 0.532 -0.071) 1.067 3.991 ( 0.227 0.131 -0.340) 0.429 4.023 ( 0.005 0.003 0.129) 0.129 4.040 ( 0.512 0.296 0.213) 0.629 4.068 ( 0.263 0.152 -0.648) 0.716 4.136 ( 0.151 0.087 -2.682) 2.688 9.295 ( -0.940 -0.543 1.431) 1.796 9.317 ( -0.763 -0.440 1.014) 1.343 9.379 ( -0.306 -0.177 1.000) 1.061 9.409 ( 0.534 0.308 1.023) 1.194 9.437 ( -0.447 -0.258 0.528) 0.738 9.554 ( 1.248 0.721 -0.913) 1.706 9.718 ( 0.128 0.074 0.308) 0.342 9.723 ( 0.379 0.219 0.242) 0.500 9.739 ( -0.156 -0.090 -0.012) 0.180 9.742 ( 0.121 0.070 -0.139) 0.197 9.744 ( 0.066 0.038 -0.073) 0.106 9.745 ( -0.032 -0.018 0.088) 0.095 9.754 ( -0.184 -0.106 -0.092) 0.231 9.767 ( 0.191 0.110 -1.551) 1.566 9.774 ( -0.305 -0.176 -1.049) 1.107 9.782 ( -0.344 -0.199 -2.176) 2.212 9.952 ( -0.726 -0.419 3.152) 3.261 9.959 ( -0.741 -0.428 2.172) 2.335 10.505 ( 0.046 0.027 -0.036) 0.064 10.515 ( 0.062 0.036 -0.242) 0.252 10.559 ( 1.704 0.984 0.079) 1.970 10.618 ( 0.810 0.468 -1.736) 1.972 10.785 ( -0.735 -0.425 0.100) 0.855 10.815 ( -0.599 -0.346 -0.683) 0.972 ======================= Grid point 46 (11/21) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 0.000 0.000 2.639) 2.639 0.422 ( 0.000 0.000 4.254) 4.254 0.488 ( 0.000 0.000 -2.140) 2.140 0.583 ( 0.000 0.000 0.487) 0.487 0.596 ( 0.000 0.000 4.494) 4.494 0.633 ( 0.000 0.000 -2.067) 2.067 0.718 ( 0.000 0.000 0.955) 0.955 0.812 ( 0.000 0.000 2.254) 2.254 0.820 ( -0.000 -0.000 2.811) 2.811 0.885 ( 0.000 0.000 -0.840) 0.840 0.940 ( 0.000 0.000 -0.763) 0.763 1.101 ( 0.000 0.000 -2.435) 2.435 1.141 ( -0.000 -0.000 -1.563) 1.563 1.144 ( 0.000 0.000 -0.538) 0.538 1.187 ( 0.000 0.000 -2.726) 2.726 1.212 ( 0.000 0.000 -3.528) 3.528 1.235 ( 0.000 0.000 1.609) 1.609 1.269 ( -0.000 -0.000 2.113) 2.113 1.275 ( 0.000 0.000 0.590) 0.590 1.366 ( 0.000 0.000 -0.835) 0.835 1.416 ( 0.000 0.000 1.102) 1.102 1.485 ( 0.000 0.000 -3.199) 3.199 1.570 ( 0.000 0.000 0.527) 0.527 1.578 ( 0.000 0.000 0.323) 0.323 1.608 ( 0.000 0.000 -0.484) 0.484 1.637 ( 0.000 0.000 -1.112) 1.112 1.658 ( 0.000 0.000 2.351) 2.351 1.673 ( 0.000 0.000 2.220) 2.220 1.695 ( 0.000 0.000 1.682) 1.682 1.705 ( 0.000 0.000 1.046) 1.046 1.769 ( 0.000 0.000 4.520) 4.520 1.817 ( 0.000 0.000 -2.238) 2.238 1.858 ( 0.000 0.000 5.980) 5.980 1.921 ( 0.000 0.000 0.519) 0.519 1.932 ( 0.000 0.000 -3.475) 3.475 1.987 ( 0.000 0.000 -1.555) 1.555 2.034 ( 0.000 0.000 -1.712) 1.712 2.055 ( 0.000 0.000 1.032) 1.032 2.102 ( -0.000 -0.000 -1.728) 1.728 2.107 ( 0.000 0.000 0.693) 0.693 2.134 ( -0.000 -0.000 1.675) 1.675 2.140 ( 0.000 0.000 -2.550) 2.550 2.162 ( 0.000 0.000 -0.346) 0.346 2.203 ( 0.000 0.000 -1.614) 1.614 2.245 ( 0.000 0.000 -0.663) 0.663 2.260 ( 0.000 0.000 0.368) 0.368 2.265 ( 0.000 0.000 3.362) 3.362 2.321 ( 0.000 0.000 1.760) 1.760 2.384 ( 0.000 0.000 -0.187) 0.187 2.431 ( 0.000 0.000 1.051) 1.051 2.526 ( 0.000 0.000 -3.475) 3.475 2.527 ( -0.000 -0.000 -2.772) 2.772 2.538 ( 0.000 0.000 0.164) 0.164 2.650 ( 0.000 0.000 -0.284) 0.284 2.756 ( 0.000 0.000 -0.621) 0.621 2.777 ( 0.000 0.000 -1.651) 1.651 2.845 ( 0.000 0.000 -0.649) 0.649 2.854 ( 0.000 0.000 -0.949) 0.949 3.036 ( 0.000 0.000 0.679) 0.679 3.065 ( 0.000 0.000 -0.004) 0.004 3.991 ( 0.000 0.000 -0.126) 0.126 3.993 ( 0.000 0.000 -0.246) 0.246 4.023 ( 0.000 0.000 0.114) 0.114 4.046 ( 0.000 0.000 0.005) 0.005 4.072 ( 0.000 0.000 -0.555) 0.555 4.135 ( 0.000 0.000 -1.927) 1.927 9.284 ( 0.000 0.000 1.238) 1.238 9.308 ( 0.000 0.000 0.903) 0.903 9.376 ( 0.000 0.000 0.890) 0.890 9.422 ( 0.000 0.000 2.176) 2.176 9.426 ( 0.000 0.000 -0.435) 0.435 9.568 ( 0.000 0.000 -1.064) 1.064 9.720 ( 0.000 0.000 0.325) 0.325 9.730 ( -0.000 -0.000 0.138) 0.138 9.734 ( 0.000 0.000 0.229) 0.229 9.744 ( 0.000 0.000 0.048) 0.048 9.744 ( 0.000 0.000 -0.133) 0.133 9.746 ( 0.000 0.000 -0.437) 0.437 9.751 ( 0.000 0.000 0.107) 0.107 9.769 ( 0.000 0.000 -0.357) 0.357 9.771 ( 0.000 0.000 -2.394) 2.394 9.778 ( 0.000 0.000 -2.105) 2.105 9.947 ( -0.000 -0.000 2.570) 2.570 9.948 ( 0.000 0.000 2.255) 2.255 10.505 ( 0.000 0.000 -0.034) 0.034 10.516 ( 0.000 0.000 -0.244) 0.244 10.581 ( 0.000 0.000 -0.022) 0.022 10.625 ( 0.000 0.000 -1.075) 1.075 10.776 ( 0.000 0.000 0.113) 0.113 10.807 ( 0.000 0.000 -0.673) 0.673 ======================= Grid point 51 (12/21) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( 3.030 5.248 4.587) 7.600 0.325 ( 3.116 5.397 1.047) 6.319 0.495 ( 0.758 1.312 2.849) 3.227 0.539 ( 1.601 2.773 1.751) 3.649 0.585 ( 0.335 0.581 -2.647) 2.731 0.599 ( 0.345 0.597 -0.438) 0.816 0.658 ( 2.859 4.952 4.818) 7.477 0.796 ( -2.449 -4.242 1.817) 5.224 0.919 ( 0.399 0.690 -0.386) 0.886 0.926 ( -1.595 -2.762 -1.554) 3.548 1.023 ( -1.547 -2.679 -0.282) 3.106 1.087 ( -1.167 -2.020 1.153) 2.602 1.130 ( -1.076 -1.864 -1.211) 2.469 1.187 ( -0.112 -0.194 1.433) 1.451 1.201 ( 0.861 1.491 3.391) 3.803 1.245 ( -1.554 -2.692 -2.602) 4.053 1.286 ( -2.464 -4.268 -4.607) 6.746 1.314 ( -1.587 -2.749 -2.105) 3.809 1.336 ( -1.201 -2.080 0.247) 2.415 1.366 ( -0.528 -0.915 -1.093) 1.521 1.430 ( -0.849 -1.471 -2.547) 3.062 1.446 ( -0.066 -0.114 -2.360) 2.363 1.565 ( -0.212 -0.368 1.990) 2.034 1.569 ( 0.053 0.091 0.778) 0.785 1.612 ( 0.870 1.507 -0.055) 1.741 1.630 ( 0.149 0.258 0.044) 0.301 1.649 ( -0.230 -0.399 3.651) 3.680 1.658 ( 1.359 2.353 0.598) 2.782 1.688 ( -0.374 -0.648 1.723) 1.878 1.712 ( -0.288 -0.498 -0.029) 0.576 1.730 ( 1.120 1.940 3.576) 4.220 1.816 ( 0.371 0.642 -2.414) 2.525 1.919 ( -0.308 -0.534 -2.145) 2.232 1.924 ( -2.391 -4.141 5.353) 7.177 1.971 ( 0.986 1.708 -0.395) 2.011 1.994 ( -0.415 -0.719 -0.578) 1.011 2.023 ( 0.750 1.299 -2.385) 2.817 2.043 ( 0.426 0.739 0.140) 0.864 2.062 ( 0.449 0.778 -1.261) 1.548 2.075 ( 0.352 0.610 3.167) 3.245 2.116 ( 0.897 1.554 -1.227) 2.174 2.131 ( 0.884 1.532 -0.452) 1.825 2.178 ( 0.035 0.060 -0.087) 0.111 2.196 ( -1.238 -2.144 -0.534) 2.532 2.207 ( 0.298 0.516 1.981) 2.069 2.251 ( 0.739 1.280 -0.258) 1.500 2.262 ( 0.704 1.219 0.740) 1.591 2.283 ( 1.093 1.893 0.294) 2.205 2.430 ( -0.511 -0.885 0.717) 1.248 2.447 ( -0.052 -0.090 0.737) 0.744 2.523 ( -0.140 -0.243 -2.861) 2.875 2.525 ( 0.319 0.552 -2.687) 2.761 2.560 ( -1.318 -2.283 -0.417) 2.669 2.625 ( 0.538 0.933 -0.174) 1.091 2.768 ( 0.182 0.314 -0.105) 0.378 2.774 ( 0.082 0.143 -0.037) 0.169 2.834 ( -0.997 -1.726 -1.170) 2.312 2.905 ( -1.082 -1.873 -1.742) 2.777 3.005 ( 1.341 2.323 0.182) 2.688 3.055 ( 0.381 0.660 0.413) 0.867 3.973 ( 0.595 1.030 -0.039) 1.190 3.991 ( 0.205 0.354 -0.399) 0.572 4.023 ( 0.002 0.003 0.163) 0.163 4.034 ( 0.191 0.331 0.271) 0.468 4.070 ( 0.361 0.626 -0.705) 1.010 4.133 ( 0.211 0.365 -3.063) 3.092 9.302 ( -0.660 -1.142 1.528) 2.019 9.319 ( -0.600 -1.039 1.054) 1.597 9.391 ( 0.179 0.310 2.023) 2.055 9.398 ( -0.152 -0.264 -0.082) 0.315 9.440 ( -0.212 -0.368 0.599) 0.734 9.545 ( 0.892 1.545 -0.859) 1.980 9.718 ( 0.136 0.236 0.282) 0.392 9.720 ( 0.160 0.277 0.271) 0.419 9.739 ( -0.028 -0.048 -0.086) 0.103 9.741 ( 0.087 0.150 -0.253) 0.307 9.744 ( -0.015 -0.025 0.131) 0.134 9.746 ( -0.028 -0.048 0.129) 0.140 9.755 ( -0.081 -0.141 -0.126) 0.206 9.766 ( 0.127 0.221 -1.498) 1.519 9.776 ( -0.225 -0.390 -1.019) 1.114 9.785 ( -0.239 -0.415 -2.196) 2.248 9.957 ( -0.662 -1.147 3.445) 3.690 9.964 ( -0.457 -0.792 2.179) 2.363 10.506 ( 0.050 0.087 -0.083) 0.130 10.511 ( -0.003 -0.005 -0.136) 0.136 10.549 ( 1.040 1.802 0.067) 2.082 10.614 ( 0.794 1.375 -2.146) 2.670 10.790 ( -0.452 -0.784 0.092) 0.909 10.818 ( -0.423 -0.733 -0.659) 1.073 ======================= Grid point 52 (13/21) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 2.157 4.644 3.004) 5.936 0.422 ( 3.166 4.823 0.631) 5.804 0.500 ( -2.417 1.691 0.551) 3.001 0.572 ( 1.516 -0.752 -0.124) 1.697 0.614 ( -1.587 1.206 3.075) 3.664 0.632 ( 2.258 1.724 1.068) 3.036 0.704 ( 0.224 -0.957 0.368) 1.049 0.746 ( 2.817 -2.190 2.024) 4.103 0.839 ( -3.251 -5.100 1.539) 6.241 0.927 ( -1.046 1.148 0.730) 1.716 0.959 ( -3.544 1.024 -1.172) 3.871 1.083 ( 3.173 -1.571 -3.004) 4.643 1.133 ( 0.394 1.031 -0.605) 1.259 1.159 ( -2.071 0.282 -1.317) 2.470 1.190 ( -1.858 -1.745 -2.052) 3.272 1.217 ( -0.725 -1.818 -2.077) 2.854 1.245 ( 1.144 0.671 2.471) 2.805 1.268 ( -1.096 -0.859 0.661) 1.541 1.289 ( -2.177 -0.452 0.501) 2.279 1.352 ( 0.559 -1.304 -0.509) 1.507 1.401 ( -0.266 -2.380 -0.955) 2.578 1.446 ( 1.739 -2.985 -3.245) 4.740 1.559 ( -0.190 0.033 0.940) 0.960 1.572 ( 0.218 0.196 0.681) 0.741 1.629 ( -0.422 0.939 0.775) 1.289 1.638 ( 0.352 0.579 -0.443) 0.809 1.652 ( 0.438 -0.239 2.684) 2.730 1.681 ( -0.209 0.415 1.664) 1.728 1.696 ( 0.633 0.909 0.544) 1.233 1.705 ( -0.104 -0.219 1.216) 1.240 1.767 ( 1.155 1.576 4.160) 4.596 1.813 ( -0.199 -0.815 -2.917) 3.035 1.850 ( -1.456 -3.059 5.538) 6.492 1.934 ( 0.677 1.982 -1.504) 2.579 1.966 ( -2.383 1.101 -1.315) 2.936 1.997 ( 0.062 0.569 -1.775) 1.865 2.028 ( -0.113 0.945 -1.050) 1.417 2.064 ( 0.641 0.101 0.082) 0.654 2.073 ( 0.669 0.261 -0.204) 0.747 2.105 ( 0.614 -0.727 -0.211) 0.975 2.134 ( 0.051 0.672 -0.264) 0.724 2.146 ( -0.162 0.028 -0.177) 0.241 2.165 ( 1.508 -0.272 0.031) 1.533 2.178 ( -0.301 -0.279 -0.913) 1.001 2.207 ( 0.469 -2.070 0.376) 2.156 2.278 ( -0.014 2.159 0.026) 2.159 2.305 ( 0.922 1.968 2.204) 3.095 2.316 ( 0.233 2.128 1.336) 2.524 2.407 ( -1.286 0.335 -0.393) 1.386 2.438 ( -0.942 -0.002 0.215) 0.966 2.510 ( 0.253 -2.164 -1.117) 2.448 2.530 ( -0.214 0.153 -2.579) 2.593 2.535 ( 0.118 -0.285 -1.940) 1.965 2.638 ( 0.650 -0.480 -0.180) 0.828 2.768 ( -0.529 1.501 -0.551) 1.684 2.784 ( -0.425 -0.249 -1.265) 1.357 2.818 ( 1.609 -0.601 -0.475) 1.782 2.860 ( -1.508 -2.420 -1.238) 3.108 3.040 ( 0.507 1.311 0.469) 1.481 3.064 ( 0.152 0.066 0.205) 0.264 3.991 ( 0.398 0.765 -0.169) 0.879 3.997 ( -0.043 0.370 -0.266) 0.458 4.022 ( 0.002 -0.061 0.163) 0.174 4.037 ( 0.262 -0.523 0.140) 0.601 4.083 ( -0.050 1.259 -0.768) 1.475 4.130 ( 0.011 -0.763 -1.905) 2.053 9.287 ( -0.338 -0.219 1.214) 1.279 9.302 ( -0.096 -0.912 0.928) 1.304 9.389 ( -0.703 0.977 0.912) 1.510 9.410 ( 1.115 -0.007 1.123) 1.583 9.429 ( -0.516 -0.701 0.659) 1.092 9.567 ( 0.378 0.563 -1.119) 1.309 9.722 ( -0.050 0.323 0.279) 0.430 9.727 ( 0.384 0.204 0.222) 0.488 9.735 ( -0.242 -0.252 0.142) 0.377 9.742 ( 0.041 -0.065 -0.045) 0.089 9.745 ( 0.020 0.120 -0.044) 0.129 9.747 ( 0.087 0.127 -0.228) 0.275 9.752 ( -0.149 -0.145 -0.087) 0.225 9.768 ( 0.013 -0.147 -0.504) 0.526 9.772 ( -0.022 0.058 -2.143) 2.144 9.778 ( -0.109 -0.192 -2.174) 2.186 9.945 ( -0.070 -0.205 2.656) 2.664 9.950 ( -0.347 -0.450 2.207) 2.279 10.506 ( -0.085 0.097 -0.056) 0.140 10.512 ( 0.191 -0.242 -0.164) 0.349 10.579 ( 0.644 0.869 0.030) 1.082 10.631 ( 0.057 0.715 -1.266) 1.455 10.778 ( -0.268 -0.066 0.069) 0.285 10.804 ( -0.193 -0.855 -0.573) 1.047 ======================= Grid point 58 (14/21) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -0.166 -0.287 1.116) 1.164 0.465 ( 0.166 0.287 1.116) 1.164 0.545 ( -0.000 -0.000 -2.609) 2.609 0.591 ( -1.658 -2.872 4.409) 5.517 0.591 ( 1.658 2.872 4.409) 5.517 0.678 ( -0.000 -0.000 -3.462) 3.462 0.679 ( -1.912 -3.311 1.011) 3.955 0.679 ( 1.912 3.311 1.011) 3.955 0.790 ( -0.000 -0.000 5.769) 5.769 0.938 ( -0.000 -0.000 3.054) 3.054 1.022 ( -2.291 -3.969 -4.185) 6.206 1.022 ( 2.291 3.969 -4.185) 6.206 1.164 ( 0.000 0.000 -2.274) 2.274 1.171 ( 0.000 0.000 -2.295) 2.295 1.177 ( -1.168 -2.023 -0.390) 2.368 1.177 ( 1.168 2.023 -0.390) 2.368 1.242 ( -0.267 -0.463 0.377) 0.654 1.242 ( 0.267 0.463 0.377) 0.654 1.299 ( -0.000 -0.000 3.160) 3.160 1.345 ( 0.000 0.000 0.726) 0.726 1.389 ( -0.968 -1.677 -2.328) 3.028 1.389 ( 0.968 1.677 -2.328) 3.028 1.570 ( -0.285 -0.493 0.757) 0.947 1.570 ( 0.285 0.493 0.757) 0.947 1.638 ( 0.000 0.000 3.909) 3.909 1.646 ( -0.033 -0.057 -0.403) 0.408 1.646 ( 0.033 0.057 -0.403) 0.408 1.688 ( -0.000 -0.000 1.563) 1.563 1.703 ( -0.003 -0.005 1.086) 1.086 1.703 ( 0.003 0.005 1.086) 1.086 1.801 ( -1.012 -1.752 4.750) 5.163 1.801 ( 1.012 1.752 4.750) 5.163 1.802 ( -0.000 -0.000 -3.329) 3.329 1.961 ( -0.000 -0.000 -1.595) 1.595 1.987 ( -0.562 -0.973 -2.477) 2.720 1.987 ( 0.562 0.973 -2.477) 2.720 2.048 ( -0.000 -0.000 1.564) 1.564 2.063 ( -0.608 -1.052 -0.534) 1.327 2.063 ( 0.608 1.052 -0.534) 1.327 2.122 ( -0.000 -0.000 -1.907) 1.907 2.141 ( -0.111 -0.193 -0.806) 0.836 2.141 ( 0.111 0.193 -0.806) 0.836 2.170 ( -0.591 -1.023 1.010) 1.554 2.170 ( 0.591 1.023 1.010) 1.554 2.172 ( -0.000 -0.000 -0.128) 0.128 2.301 ( -0.000 -0.000 -0.796) 0.796 2.330 ( -0.216 -0.374 3.232) 3.261 2.330 ( 0.216 0.374 3.232) 3.261 2.433 ( -0.636 -1.102 -2.246) 2.582 2.433 ( 0.636 1.102 -2.246) 2.582 2.471 ( -0.000 -0.000 1.935) 1.935 2.533 ( -0.052 -0.090 -2.802) 2.804 2.533 ( 0.052 0.090 -2.802) 2.804 2.630 ( -0.000 -0.000 -0.160) 0.160 2.779 ( -0.000 -0.000 -1.048) 1.048 2.806 ( -0.000 -0.000 -0.868) 0.868 2.812 ( -0.557 -0.964 -0.677) 1.303 2.812 ( 0.557 0.964 -0.677) 1.303 3.059 ( -0.317 -0.549 0.357) 0.727 3.059 ( 0.317 0.549 0.357) 0.727 4.000 ( -0.000 -0.000 -0.262) 0.262 4.002 ( -0.000 -0.000 -0.273) 0.273 4.025 ( -0.239 -0.414 0.214) 0.524 4.025 ( 0.239 0.414 0.214) 0.524 4.109 ( -0.642 -1.112 -1.238) 1.783 4.109 ( 0.642 1.112 -1.238) 1.783 9.288 ( -0.208 -0.361 1.006) 1.089 9.288 ( 0.208 0.361 1.006) 1.089 9.410 ( 0.000 0.000 2.779) 2.779 9.410 ( -0.359 -0.621 0.002) 0.717 9.410 ( 0.359 0.621 0.002) 0.717 9.573 ( -0.000 -0.000 -1.244) 1.244 9.728 ( -0.000 -0.000 0.166) 0.166 9.730 ( -0.078 -0.134 0.233) 0.280 9.730 ( 0.078 0.134 0.233) 0.280 9.741 ( -0.000 -0.000 -0.012) 0.012 9.748 ( 0.000 0.000 0.261) 0.261 9.748 ( -0.017 -0.029 -0.373) 0.375 9.748 ( 0.017 0.029 -0.373) 0.375 9.765 ( -0.000 -0.000 -0.269) 0.269 9.775 ( -0.094 -0.163 -2.250) 2.258 9.775 ( 0.094 0.163 -2.250) 2.258 9.944 ( -0.052 -0.089 2.349) 2.351 9.944 ( 0.052 0.089 2.349) 2.351 10.508 ( -0.066 -0.115 -0.088) 0.159 10.508 ( 0.066 0.115 -0.088) 0.159 10.588 ( -0.000 -0.000 0.046) 0.046 10.639 ( -0.000 -0.000 -1.165) 1.165 10.786 ( -0.401 -0.695 -0.223) 0.833 10.786 ( 0.401 0.695 -0.223) 0.833 ======================= Grid point 86 (15/21) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 0.000 0.000 7.093) 7.093 0.295 ( 0.000 0.000 7.093) 7.093 0.441 ( -0.000 0.000 -6.833) 6.833 0.441 ( 0.000 0.000 -6.833) 6.833 0.663 ( 0.000 0.000 6.233) 6.233 0.663 ( 0.000 0.000 6.233) 6.233 0.699 ( 0.000 0.000 12.704) 12.704 0.797 ( -0.000 0.000 -6.190) 6.190 0.797 ( 0.000 0.000 -6.190) 6.190 0.875 ( 0.000 0.000 -4.763) 4.763 1.184 ( -0.000 0.000 3.524) 3.524 1.184 ( 0.000 0.000 3.524) 3.524 1.198 ( -0.000 0.000 1.079) 1.079 1.240 ( 0.000 0.000 -0.167) 0.167 1.240 ( 0.000 0.000 -0.167) 0.167 1.264 ( 0.000 -0.000 -5.295) 5.295 1.293 ( -0.000 0.000 -0.209) 0.209 1.293 ( 0.000 0.000 -0.209) 0.209 1.338 ( 0.000 0.000 -2.719) 2.719 1.338 ( -0.000 0.000 -2.719) 2.719 1.422 ( -0.000 0.000 1.049) 1.049 1.458 ( 0.000 0.000 -2.701) 2.701 1.596 ( 0.000 0.000 1.397) 1.397 1.596 ( -0.000 0.000 1.397) 1.397 1.608 ( 0.000 0.000 0.195) 0.195 1.608 ( 0.000 -0.000 0.195) 0.195 1.629 ( 0.000 -0.000 1.976) 1.976 1.676 ( 0.000 0.000 -2.473) 2.473 1.765 ( 0.000 0.000 0.806) 0.806 1.774 ( 0.000 0.000 5.413) 5.413 1.774 ( -0.000 0.000 5.413) 5.413 1.776 ( -0.000 0.000 -0.488) 0.488 1.883 ( -0.000 0.000 -4.910) 4.910 1.883 ( -0.000 0.000 -4.910) 4.910 1.954 ( 0.000 0.000 2.200) 2.200 1.969 ( -0.000 0.000 -0.553) 0.553 1.969 ( -0.000 0.000 -0.553) 0.553 1.980 ( 0.000 0.000 -1.649) 1.649 1.980 ( 0.000 0.000 -1.649) 1.649 2.007 ( 0.000 0.000 -2.743) 2.743 2.190 ( -0.000 0.000 1.534) 1.534 2.190 ( -0.000 0.000 1.534) 1.534 2.196 ( 0.000 0.000 6.504) 6.504 2.222 ( -0.000 0.000 -1.525) 1.525 2.222 ( 0.000 0.000 -1.525) 1.525 2.230 ( 0.000 0.000 1.821) 1.821 2.272 ( 0.000 0.000 0.167) 0.167 2.288 ( 0.000 0.000 2.434) 2.434 2.417 ( 0.000 0.000 -4.411) 4.411 2.421 ( 0.000 0.000 -7.351) 7.351 2.514 ( 0.000 0.000 3.379) 3.379 2.514 ( 0.000 0.000 3.379) 3.379 2.570 ( 0.000 -0.000 -2.028) 2.028 2.570 ( 0.000 -0.000 -2.028) 2.028 2.799 ( 0.000 0.000 1.823) 1.823 2.799 ( 0.000 0.000 1.823) 1.823 2.842 ( 0.000 0.000 -2.206) 2.206 2.842 ( 0.000 0.000 -2.206) 2.206 3.017 ( 0.000 0.000 2.477) 2.477 3.044 ( 0.000 -0.000 -0.226) 0.226 3.956 ( 0.000 -0.000 0.483) 0.483 3.968 ( 0.000 -0.000 -0.737) 0.737 4.028 ( -0.000 0.000 0.646) 0.646 4.028 ( 0.000 0.000 0.646) 0.646 4.044 ( -0.000 0.000 -0.878) 0.878 4.044 ( 0.000 0.000 -0.878) 0.878 9.374 ( -0.000 0.000 1.893) 1.893 9.374 ( 0.000 0.000 1.893) 1.893 9.411 ( 0.000 0.000 -1.563) 1.563 9.411 ( 0.000 0.000 -1.563) 1.563 9.451 ( 0.000 0.000 1.426) 1.426 9.474 ( 0.000 0.000 -0.760) 0.760 9.721 ( 0.000 0.000 0.450) 0.450 9.721 ( -0.000 0.000 0.450) 0.450 9.731 ( 0.000 0.000 -0.422) 0.422 9.731 ( -0.000 0.000 -0.422) 0.422 9.751 ( 0.000 0.000 0.211) 0.211 9.751 ( -0.000 0.000 0.211) 0.211 9.755 ( 0.000 0.000 -0.166) 0.166 9.755 ( 0.000 0.000 -0.166) 0.166 9.763 ( 0.000 0.000 -0.885) 0.885 9.765 ( -0.000 0.000 -0.931) 0.931 10.031 ( -0.000 0.000 1.939) 1.939 10.059 ( 0.000 -0.000 -0.760) 0.760 10.502 ( 0.000 0.000 0.211) 0.211 10.502 ( 0.000 0.000 0.211) 0.211 10.508 ( 0.000 0.000 -0.304) 0.304 10.508 ( -0.000 0.000 -0.304) 0.304 10.813 ( 0.000 0.000 0.235) 0.235 10.821 ( 0.000 0.000 -0.613) 0.613 ======================= Grid point 87 (16/21) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 2.431 1.404 6.112) 6.726 0.334 ( 3.366 1.944 5.196) 6.489 0.442 ( 0.755 0.436 -5.190) 5.263 0.457 ( 1.113 0.643 -6.396) 6.524 0.640 ( -0.814 -0.470 8.457) 8.509 0.675 ( 0.947 0.547 6.649) 6.739 0.732 ( 0.947 0.547 5.881) 5.982 0.811 ( 0.776 0.448 -5.190) 5.267 0.822 ( 1.944 1.122 -4.710) 5.217 0.866 ( -0.207 -0.120 -4.139) 4.146 1.129 ( -3.694 -2.133 2.865) 5.138 1.140 ( -2.283 -1.318 2.484) 3.622 1.187 ( -2.203 -1.272 -2.974) 3.914 1.212 ( -2.347 -1.355 0.102) 2.712 1.224 ( -1.801 -1.040 -1.203) 2.403 1.262 ( -1.666 -0.962 2.550) 3.194 1.274 ( -0.420 -0.242 2.347) 2.397 1.294 ( -0.633 -0.366 -3.794) 3.864 1.323 ( -0.835 -0.482 -2.458) 2.641 1.334 ( 0.048 0.028 -2.513) 2.514 1.424 ( -0.030 -0.017 -0.032) 0.047 1.434 ( -0.951 -0.549 -1.028) 1.504 1.587 ( -0.823 -0.475 1.149) 1.491 1.600 ( 0.055 0.032 0.283) 0.291 1.610 ( 0.601 0.347 0.981) 1.202 1.620 ( 0.548 0.316 -0.013) 0.633 1.647 ( 1.323 0.764 1.451) 2.107 1.680 ( 0.346 0.200 -1.659) 1.707 1.734 ( -1.702 -0.983 1.713) 2.608 1.763 ( -0.763 -0.441 1.713) 1.926 1.775 ( -0.247 -0.142 1.416) 1.444 1.791 ( 1.534 0.886 4.939) 5.247 1.870 ( -0.920 -0.531 -4.747) 4.864 1.888 ( 0.792 0.457 -4.096) 4.197 1.954 ( 0.331 0.191 0.074) 0.389 1.964 ( -0.511 -0.295 -1.432) 1.549 2.001 ( 1.861 1.074 0.006) 2.148 2.005 ( 2.521 1.455 -0.737) 3.003 2.024 ( 2.880 1.662 -0.745) 3.407 2.048 ( 2.370 1.368 -2.241) 3.537 2.169 ( -1.886 -1.089 2.295) 3.164 2.181 ( -0.651 -0.376 2.531) 2.640 2.198 ( -0.319 -0.184 4.011) 4.027 2.213 ( -0.552 -0.318 -0.307) 0.707 2.223 ( 0.335 0.194 -1.058) 1.127 2.245 ( 0.787 0.454 0.692) 1.142 2.265 ( -0.341 -0.197 0.759) 0.855 2.290 ( 0.441 0.255 3.361) 3.400 2.389 ( -1.798 -1.038 -5.708) 6.074 2.413 ( -0.076 -0.044 -4.552) 4.553 2.512 ( -0.525 -0.303 2.338) 2.415 2.525 ( 0.283 0.163 2.121) 2.146 2.563 ( -0.307 -0.177 -1.340) 1.386 2.584 ( 1.246 0.719 -1.974) 2.443 2.785 ( -1.161 -0.670 1.555) 2.053 2.798 ( -0.256 -0.148 1.663) 1.689 2.826 ( -1.115 -0.644 -1.887) 2.285 2.850 ( 0.324 0.187 -3.077) 3.099 3.021 ( 0.526 0.303 2.424) 2.499 3.049 ( 0.444 0.256 -0.373) 0.634 3.962 ( 0.569 0.328 0.396) 0.767 3.973 ( 0.391 0.226 -0.641) 0.784 4.029 ( 0.049 0.029 0.579) 0.582 4.037 ( 0.537 0.310 0.647) 0.896 4.047 ( 0.300 0.173 -0.703) 0.783 4.063 ( 1.299 0.750 -1.610) 2.201 9.356 ( -1.497 -0.864 1.476) 2.273 9.363 ( -1.136 -0.656 1.207) 1.782 9.396 ( -0.534 -0.308 -0.524) 0.809 9.405 ( -0.004 -0.002 -0.856) 0.856 9.465 ( 0.760 0.439 1.710) 1.922 9.497 ( 1.459 0.842 -1.301) 2.129 9.723 ( 0.114 0.066 0.451) 0.470 9.723 ( 0.182 0.105 0.426) 0.475 9.732 ( 0.096 0.056 -0.409) 0.424 9.732 ( 0.146 0.084 -0.409) 0.443 9.748 ( -0.451 -0.260 -0.299) 0.600 9.749 ( -0.200 -0.115 -0.108) 0.255 9.750 ( -0.063 -0.036 0.184) 0.198 9.754 ( -0.147 -0.085 -0.241) 0.295 9.759 ( -0.258 -0.149 -0.551) 0.627 9.764 ( -0.072 -0.042 -0.703) 0.707 10.018 ( -1.012 -0.585 1.529) 1.925 10.031 ( -1.862 -1.075 0.417) 2.190 10.504 ( 0.059 0.034 0.115) 0.134 10.508 ( 0.085 0.049 -0.243) 0.262 10.524 ( 1.663 0.960 0.407) 1.963 10.539 ( 2.260 1.305 -1.168) 2.859 10.805 ( -0.606 -0.350 0.290) 0.758 10.815 ( -0.540 -0.312 -0.636) 0.890 ======================= Grid point 88 (17/21) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 3.151 1.819 3.837) 5.288 0.427 ( 4.051 2.339 4.704) 6.634 0.473 ( 1.358 0.784 -3.268) 3.625 0.508 ( 4.412 2.547 -2.898) 5.861 0.633 ( -0.832 -0.480 3.269) 3.407 0.701 ( 1.260 0.727 6.316) 6.481 0.708 ( -2.217 -1.280 -1.639) 3.040 0.807 ( -0.469 -0.271 -1.790) 1.871 0.869 ( 1.661 0.959 -1.020) 2.172 0.880 ( 0.397 0.229 -2.566) 2.606 1.015 ( -5.613 -3.240 3.906) 7.567 1.104 ( -5.220 -3.014 -3.730) 7.088 1.124 ( -0.196 -0.113 0.346) 0.413 1.162 ( -1.075 -0.620 -2.020) 2.371 1.164 ( -1.450 -0.837 1.932) 2.557 1.206 ( -2.866 -1.654 -1.384) 3.587 1.263 ( -1.069 -0.617 1.005) 1.591 1.277 ( -0.349 -0.201 -1.213) 1.278 1.315 ( -0.195 -0.112 1.132) 1.155 1.340 ( 0.638 0.368 -0.880) 1.148 1.424 ( -0.071 -0.041 -0.382) 0.391 1.433 ( 0.531 0.307 -1.075) 1.237 1.573 ( -0.155 -0.089 1.074) 1.089 1.597 ( -0.141 -0.082 -0.790) 0.807 1.617 ( -0.271 -0.157 0.817) 0.875 1.623 ( -0.200 -0.115 -0.046) 0.235 1.676 ( 0.951 0.549 1.025) 1.502 1.692 ( 0.928 0.536 0.065) 1.073 1.719 ( 0.133 0.077 1.673) 1.680 1.751 ( -0.333 -0.192 2.434) 2.464 1.768 ( -0.221 -0.128 -1.315) 1.339 1.828 ( 1.229 0.709 2.896) 3.225 1.852 ( -0.387 -0.224 -3.235) 3.266 1.913 ( 1.206 0.696 -2.316) 2.702 1.953 ( -0.361 -0.208 -0.374) 0.560 1.973 ( 1.354 0.782 -1.263) 2.010 2.024 ( -0.674 -0.389 2.454) 2.574 2.052 ( 1.274 0.735 -1.112) 1.844 2.063 ( 0.547 0.316 0.360) 0.727 2.088 ( 0.553 0.319 -1.569) 1.695 2.141 ( -0.377 -0.218 0.953) 1.048 2.153 ( -0.739 -0.427 0.112) 0.861 2.190 ( -0.080 -0.046 2.689) 2.690 2.206 ( -0.142 -0.082 2.716) 2.721 2.235 ( 0.728 0.420 0.514) 0.985 2.253 ( 0.150 0.087 -0.630) 0.654 2.277 ( 1.562 0.902 -0.178) 1.812 2.313 ( 1.166 0.673 2.844) 3.147 2.366 ( -0.426 -0.246 -4.249) 4.277 2.418 ( 0.376 0.217 -4.409) 4.430 2.488 ( -1.378 -0.796 1.136) 1.955 2.506 ( -1.470 -0.849 -0.239) 1.715 2.566 ( 0.271 0.156 1.737) 1.765 2.613 ( 1.064 0.614 -2.115) 2.446 2.756 ( -1.153 -0.666 0.547) 1.440 2.772 ( -1.715 -0.990 -0.845) 2.153 2.818 ( 0.416 0.240 0.279) 0.556 2.847 ( -0.525 -0.303 -2.325) 2.403 3.041 ( 0.992 0.573 1.498) 1.886 3.060 ( 0.439 0.253 -0.367) 0.625 3.978 ( 0.725 0.418 0.133) 0.847 3.983 ( 0.448 0.258 -0.379) 0.641 4.030 ( -0.026 -0.015 0.534) 0.535 4.042 ( 0.031 0.018 -0.390) 0.391 4.060 ( 0.662 0.382 0.462) 0.893 4.087 ( 0.720 0.415 -1.977) 2.144 9.324 ( -1.120 -0.646 1.206) 1.768 9.335 ( -1.089 -0.628 0.314) 1.295 9.392 ( 0.012 0.007 0.651) 0.651 9.409 ( 0.248 0.143 -0.791) 0.841 9.477 ( 0.284 0.164 2.633) 2.653 9.525 ( 0.876 0.506 -1.963) 2.208 9.726 ( 0.121 0.070 0.387) 0.412 9.729 ( 0.248 0.143 0.266) 0.391 9.733 ( 0.019 0.011 -0.357) 0.358 9.736 ( 0.204 0.118 -0.332) 0.407 9.739 ( -0.263 -0.152 -0.515) 0.598 9.745 ( -0.121 -0.070 -0.687) 0.701 9.747 ( -0.296 -0.171 0.081) 0.352 9.749 ( -0.120 -0.069 -0.129) 0.190 9.756 ( -0.082 -0.047 0.018) 0.097 9.762 ( -0.088 -0.051 -0.503) 0.514 9.995 ( -0.879 -0.508 1.078) 1.481 9.996 ( -1.051 -0.607 1.031) 1.592 10.505 ( 0.048 0.028 0.116) 0.128 10.509 ( 0.052 0.030 -0.280) 0.286 10.565 ( 1.621 0.936 0.573) 1.957 10.584 ( 1.493 0.862 -1.390) 2.214 10.789 ( -0.683 -0.394 0.383) 0.877 10.801 ( -0.630 -0.364 -0.696) 1.007 ======================= Grid point 89 (18/21) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 0.000 0.000 2.079) 2.079 0.463 ( 0.000 0.000 -0.658) 0.658 0.538 ( 0.000 0.000 6.876) 6.876 0.574 ( 0.000 0.000 -0.347) 0.347 0.591 ( 0.000 0.000 -1.773) 1.773 0.677 ( 0.000 0.000 -5.664) 5.664 0.719 ( 0.000 0.000 6.820) 6.820 0.828 ( 0.000 0.000 -2.585) 2.585 0.850 ( 0.000 0.000 1.529) 1.529 0.889 ( 0.000 0.000 -2.417) 2.417 0.934 ( 0.000 0.000 4.157) 4.157 1.028 ( 0.000 0.000 -4.407) 4.407 1.132 ( 0.000 0.000 0.598) 0.598 1.147 ( 0.000 0.000 0.229) 0.229 1.157 ( 0.000 0.000 -0.290) 0.290 1.169 ( -0.000 -0.000 -0.919) 0.919 1.243 ( 0.000 0.000 0.336) 0.336 1.274 ( 0.000 0.000 -1.775) 1.775 1.313 ( 0.000 0.000 2.533) 2.533 1.351 ( 0.000 0.000 -0.881) 0.881 1.430 ( -0.000 -0.000 0.013) 0.013 1.431 ( 0.000 0.000 -1.126) 1.126 1.584 ( 0.000 0.000 0.837) 0.837 1.591 ( 0.000 0.000 0.793) 0.793 1.607 ( 0.000 0.000 -0.114) 0.114 1.619 ( 0.000 0.000 -0.801) 0.801 1.687 ( 0.000 0.000 1.332) 1.332 1.711 ( 0.000 0.000 -0.641) 0.641 1.721 ( -0.000 -0.000 2.030) 2.030 1.748 ( 0.000 0.000 3.416) 3.416 1.764 ( 0.000 0.000 -2.458) 2.458 1.836 ( 0.000 0.000 -5.146) 5.146 1.853 ( 0.000 0.000 3.638) 3.638 1.928 ( 0.000 0.000 -3.516) 3.516 1.962 ( -0.000 -0.000 2.697) 2.697 1.977 ( 0.000 0.000 3.625) 3.625 2.015 ( -0.000 -0.000 0.045) 0.045 2.064 ( 0.000 0.000 -1.893) 1.893 2.071 ( 0.000 0.000 -0.637) 0.637 2.075 ( 0.000 0.000 -1.079) 1.079 2.134 ( 0.000 0.000 0.663) 0.663 2.149 ( 0.000 0.000 -0.312) 0.312 2.198 ( 0.000 0.000 2.599) 2.599 2.210 ( 0.000 0.000 2.257) 2.257 2.245 ( 0.000 0.000 1.496) 1.496 2.251 ( 0.000 0.000 -0.600) 0.600 2.316 ( -0.000 -0.000 -0.622) 0.622 2.321 ( 0.000 0.000 -1.951) 1.951 2.360 ( 0.000 0.000 0.240) 0.240 2.423 ( 0.000 0.000 -3.837) 3.837 2.467 ( 0.000 0.000 0.406) 0.406 2.484 ( 0.000 0.000 -1.074) 1.074 2.569 ( 0.000 0.000 2.634) 2.634 2.625 ( 0.000 0.000 -2.337) 2.337 2.744 ( 0.000 0.000 -0.403) 0.403 2.747 ( 0.000 0.000 -0.883) 0.883 2.831 ( 0.000 0.000 -0.475) 0.475 2.833 ( 0.000 0.000 -0.725) 0.725 3.054 ( 0.000 0.000 0.869) 0.869 3.065 ( 0.000 0.000 -0.174) 0.174 3.988 ( -0.000 -0.000 -0.094) 0.094 3.989 ( 0.000 0.000 -0.147) 0.147 4.029 ( 0.000 0.000 0.524) 0.524 4.042 ( 0.000 0.000 -0.568) 0.568 4.068 ( 0.000 0.000 0.586) 0.586 4.094 ( 0.000 0.000 -1.832) 1.832 9.311 ( 0.000 0.000 1.132) 1.132 9.322 ( 0.000 0.000 0.187) 0.187 9.392 ( 0.000 0.000 0.877) 0.877 9.412 ( 0.000 0.000 -0.936) 0.936 9.479 ( 0.000 0.000 3.066) 3.066 9.535 ( 0.000 0.000 -2.244) 2.244 9.727 ( 0.000 0.000 0.238) 0.238 9.731 ( 0.000 0.000 -0.381) 0.381 9.735 ( 0.000 0.000 -0.457) 0.457 9.736 ( 0.000 0.000 -0.084) 0.084 9.740 ( 0.000 0.000 0.077) 0.077 9.742 ( 0.000 0.000 -0.085) 0.085 9.743 ( 0.000 0.000 -0.260) 0.260 9.748 ( 0.000 0.000 -0.711) 0.711 9.754 ( 0.000 0.000 0.221) 0.221 9.761 ( 0.000 0.000 -0.416) 0.416 9.984 ( 0.000 0.000 1.019) 1.019 9.985 ( 0.000 0.000 0.979) 0.979 10.506 ( 0.000 0.000 0.115) 0.115 10.510 ( 0.000 0.000 -0.281) 0.281 10.585 ( 0.000 0.000 0.459) 0.459 10.601 ( 0.000 0.000 -1.117) 1.117 10.781 ( 0.000 0.000 0.409) 0.409 10.792 ( 0.000 0.000 -0.717) 0.717 ======================= Grid point 94 (19/21) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 2.135 3.698 4.273) 6.041 0.394 ( 2.618 4.534 4.458) 6.876 0.468 ( 1.494 2.587 -2.815) 4.105 0.484 ( 1.045 1.810 -4.651) 5.099 0.625 ( -0.347 -0.602 4.634) 4.686 0.673 ( -0.075 -0.131 3.268) 3.271 0.757 ( 0.162 0.281 3.575) 3.589 0.793 ( -1.164 -2.016 -2.324) 3.290 0.864 ( 0.295 0.511 -2.049) 2.132 0.880 ( 2.013 3.487 -2.909) 4.967 1.059 ( -2.893 -5.010 3.025) 6.528 1.098 ( -2.233 -3.868 -0.242) 4.472 1.133 ( -1.851 -3.206 0.476) 3.733 1.162 ( -0.661 -1.145 -3.031) 3.307 1.204 ( -0.613 -1.062 -0.954) 1.554 1.233 ( -1.576 -2.730 -0.867) 3.270 1.277 ( -0.146 -0.252 0.430) 0.520 1.279 ( 0.377 0.652 2.818) 2.917 1.329 ( -0.117 -0.203 -1.123) 1.148 1.329 ( -0.203 -0.351 -2.362) 2.397 1.404 ( -1.060 -1.835 0.054) 2.120 1.416 ( -0.604 -1.046 -0.863) 1.484 1.578 ( -0.377 -0.654 0.314) 0.817 1.581 ( -0.568 -0.984 0.003) 1.136 1.623 ( 0.708 1.226 0.869) 1.661 1.633 ( 0.175 0.304 -0.129) 0.373 1.674 ( 0.896 1.553 0.904) 2.008 1.686 ( 0.096 0.165 0.135) 0.234 1.715 ( -0.207 -0.359 1.165) 1.236 1.758 ( -0.426 -0.738 -2.767) 2.895 1.769 ( 0.031 0.053 4.851) 4.852 1.808 ( 0.684 1.185 3.139) 3.425 1.873 ( 0.584 1.012 -2.698) 2.940 1.903 ( 0.497 0.860 -4.041) 4.161 1.964 ( -0.035 -0.061 -0.874) 0.877 1.966 ( 0.213 0.369 -0.515) 0.668 2.024 ( 0.750 1.300 0.678) 1.647 2.035 ( 0.904 1.565 -0.589) 1.901 2.058 ( 0.374 0.647 0.498) 0.898 2.078 ( 0.603 1.044 -1.429) 1.870 2.143 ( -0.375 -0.649 1.578) 1.747 2.163 ( -1.062 -1.839 0.217) 2.134 2.187 ( 0.066 0.114 3.621) 3.624 2.219 ( 0.236 0.409 2.774) 2.814 2.222 ( -0.111 -0.192 -0.379) 0.439 2.252 ( 0.177 0.307 -0.644) 0.736 2.266 ( 0.486 0.842 0.510) 1.098 2.313 ( 1.132 1.961 2.643) 3.480 2.370 ( -0.308 -0.533 -4.975) 5.013 2.415 ( 0.184 0.319 -4.170) 4.186 2.503 ( -0.508 -0.880 0.902) 1.359 2.513 ( -0.738 -1.278 0.610) 1.597 2.562 ( -0.081 -0.141 1.098) 1.110 2.603 ( 0.540 0.935 -2.040) 2.308 2.771 ( -0.407 -0.705 0.586) 1.002 2.782 ( -0.698 -1.210 0.354) 1.441 2.812 ( -0.335 -0.581 -0.255) 0.717 2.847 ( -0.403 -0.697 -2.903) 3.012 3.035 ( 0.634 1.097 1.760) 2.169 3.058 ( 0.324 0.562 -0.386) 0.755 3.974 ( 0.471 0.815 0.211) 0.965 3.981 ( 0.318 0.551 -0.465) 0.788 4.030 ( 0.000 0.000 0.554) 0.554 4.040 ( -0.003 -0.005 -0.069) 0.070 4.058 ( 0.492 0.852 0.082) 0.987 4.081 ( 0.498 0.863 -1.934) 2.175 9.332 ( -0.793 -1.373 1.171) 1.971 9.339 ( -0.818 -1.417 0.553) 1.728 9.397 ( 0.119 0.207 0.142) 0.278 9.405 ( 0.130 0.225 -0.405) 0.481 9.474 ( 0.198 0.344 2.362) 2.395 9.518 ( 0.611 1.058 -1.820) 2.192 9.726 ( 0.120 0.209 0.429) 0.492 9.727 ( 0.131 0.227 0.344) 0.433 9.734 ( 0.050 0.087 -0.386) 0.399 9.734 ( 0.072 0.125 -0.332) 0.362 9.741 ( -0.164 -0.285 -0.539) 0.632 9.745 ( -0.100 -0.173 -0.578) 0.611 9.749 ( -0.074 -0.128 0.084) 0.170 9.749 ( -0.198 -0.342 -0.154) 0.424 9.756 ( -0.055 -0.096 -0.072) 0.132 9.762 ( -0.068 -0.117 -0.533) 0.550 10.000 ( -0.586 -1.015 1.149) 1.642 10.003 ( -0.793 -1.373 0.990) 1.869 10.506 ( 0.036 0.062 0.032) 0.078 10.508 ( 0.007 0.012 -0.161) 0.161 10.555 ( 1.064 1.843 0.570) 2.203 10.575 ( 1.111 1.924 -1.475) 2.667 10.794 ( -0.425 -0.736 0.350) 0.919 10.804 ( -0.417 -0.723 -0.661) 1.065 ======================= Grid point 95 (20/21) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 0.983 3.597 2.211) 4.335 0.477 ( 0.082 2.339 1.627) 2.850 0.518 ( 2.785 3.670 1.974) 5.012 0.550 ( 3.750 1.047 -0.512) 3.927 0.612 ( -2.196 -0.740 -0.446) 2.359 0.681 ( 1.213 -0.358 -3.934) 4.133 0.718 ( -1.837 -0.212 3.471) 3.933 0.763 ( 0.657 -4.003 0.125) 4.059 0.876 ( -0.381 1.625 2.328) 2.865 0.930 ( -0.271 1.549 -0.464) 1.640 0.953 ( -3.524 -2.226 0.905) 4.265 1.012 ( -0.535 -4.601 -3.505) 5.808 1.132 ( 0.822 1.026 0.506) 1.409 1.147 ( -0.081 -0.849 -0.902) 1.241 1.171 ( -2.153 0.651 0.764) 2.375 1.190 ( -1.846 0.162 -0.729) 1.991 1.272 ( -0.294 0.110 -0.088) 0.326 1.279 ( -1.738 0.812 -0.436) 1.967 1.304 ( 0.136 -0.464 2.092) 2.147 1.343 ( 0.961 -0.448 -0.899) 1.390 1.384 ( 1.809 -2.755 -0.692) 3.368 1.401 ( 0.894 -3.472 -0.791) 3.672 1.564 ( -0.103 -0.701 0.174) 0.730 1.574 ( 0.371 -0.700 -0.451) 0.911 1.634 ( -0.390 1.600 0.181) 1.657 1.643 ( -0.534 0.974 0.675) 1.300 1.687 ( 0.239 0.010 1.295) 1.317 1.701 ( 0.936 0.393 0.247) 1.045 1.714 ( -0.059 -0.322 -0.023) 0.328 1.745 ( 0.330 -1.342 -3.003) 3.305 1.771 ( -0.672 1.369 5.086) 5.310 1.842 ( 1.563 1.654 1.856) 2.936 1.878 ( -2.029 1.788 -2.600) 3.751 1.921 ( 0.558 -0.140 -2.615) 2.678 1.950 ( 0.239 -1.137 1.208) 1.676 1.968 ( 0.281 -1.610 0.722) 1.787 2.032 ( -0.358 1.965 1.162) 2.311 2.057 ( 0.341 0.139 -0.126) 0.389 2.068 ( 0.028 0.054 -0.636) 0.639 2.079 ( -0.218 -0.493 -1.664) 1.749 2.131 ( -0.194 -0.672 0.246) 0.741 2.145 ( 0.197 -0.871 -0.577) 1.063 2.197 ( 0.343 0.819 2.810) 2.947 2.216 ( -0.619 0.364 3.533) 3.605 2.230 ( 0.967 -0.314 2.392) 2.600 2.258 ( -0.009 0.497 -1.449) 1.532 2.306 ( 1.805 2.018 -1.886) 3.300 2.339 ( -0.661 0.935 -2.759) 2.987 2.370 ( -0.037 1.262 0.483) 1.352 2.421 ( 0.203 -0.050 -2.610) 2.618 2.478 ( -1.213 -0.214 -0.170) 1.244 2.489 ( -0.620 -0.753 -0.904) 1.330 2.554 ( 0.332 -1.403 2.752) 3.106 2.613 ( 0.551 -0.613 -2.418) 2.555 2.759 ( -0.924 0.746 -0.198) 1.204 2.762 ( -1.002 0.417 -0.621) 1.250 2.811 ( 1.147 -0.887 0.068) 1.452 2.828 ( -0.281 -1.580 -1.478) 2.182 3.056 ( 0.376 0.823 0.859) 1.248 3.066 ( 0.076 0.281 -0.135) 0.321 3.989 ( 0.285 0.592 -0.041) 0.659 3.991 ( 0.110 0.448 -0.233) 0.517 4.029 ( -0.038 -0.007 0.524) 0.526 4.039 ( 0.057 -0.333 -0.153) 0.371 4.072 ( 0.131 0.696 0.020) 0.708 4.091 ( 0.250 -0.080 -1.664) 1.685 9.312 ( -0.366 -0.499 0.989) 1.167 9.318 ( -0.218 -0.826 0.392) 0.940 9.399 ( -0.260 0.611 0.476) 0.817 9.411 ( 0.222 0.079 -0.558) 0.606 9.477 ( 0.095 -0.092 3.056) 3.059 9.533 ( 0.287 0.281 -2.278) 2.313 9.729 ( -0.030 0.245 0.247) 0.349 9.732 ( 0.066 0.149 -0.104) 0.193 9.734 ( 0.065 0.012 -0.348) 0.354 9.736 ( 0.066 -0.041 -0.197) 0.212 9.740 ( 0.012 0.038 -0.364) 0.367 9.742 ( -0.127 -0.250 -0.107) 0.300 9.744 ( -0.139 0.006 -0.279) 0.312 9.747 ( 0.061 -0.068 -0.474) 0.483 9.755 ( -0.054 -0.080 0.149) 0.178 9.760 ( -0.019 -0.110 -0.385) 0.401 9.985 ( -0.303 -0.428 1.014) 1.142 9.985 ( -0.277 -0.457 0.990) 1.125 10.506 ( -0.019 0.031 0.045) 0.057 10.508 ( 0.086 -0.105 -0.176) 0.222 10.584 ( 0.561 0.880 0.547) 1.179 10.603 ( 0.404 0.881 -1.266) 1.595 10.782 ( -0.258 -0.276 0.303) 0.484 10.791 ( -0.223 -0.564 -0.587) 0.844 ======================= Grid point 101 (21/21) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -0.363 -0.629 1.905) 2.039 0.504 ( 0.363 0.629 1.905) 2.039 0.531 ( -0.000 -0.000 1.461) 1.461 0.594 ( -0.000 -0.000 -4.215) 4.215 0.622 ( -1.827 -3.164 -0.543) 3.694 0.622 ( 1.827 3.164 -0.543) 3.694 0.730 ( -0.407 -0.705 2.620) 2.744 0.730 ( 0.407 0.705 2.620) 2.744 0.895 ( -0.000 -0.000 4.137) 4.137 0.934 ( -1.182 -2.047 -3.078) 3.881 0.934 ( 1.182 2.047 -3.078) 3.881 0.954 ( -0.000 -0.000 -1.560) 1.560 1.142 ( -0.000 -0.000 0.085) 0.085 1.151 ( -0.000 -0.000 -0.337) 0.337 1.191 ( -0.654 -1.132 1.049) 1.676 1.191 ( 0.654 1.132 1.049) 1.676 1.267 ( -0.396 -0.686 2.196) 2.335 1.267 ( 0.396 0.686 2.196) 2.335 1.328 ( -0.608 -1.052 -3.429) 3.638 1.328 ( 0.608 1.052 -3.429) 3.638 1.348 ( -0.000 -0.000 1.429) 1.429 1.355 ( -0.000 -0.000 0.393) 0.393 1.564 ( -0.216 -0.374 -0.783) 0.894 1.564 ( 0.216 0.374 -0.783) 0.894 1.655 ( -0.172 -0.298 0.890) 0.954 1.655 ( 0.172 0.298 0.890) 0.954 1.678 ( 0.000 0.000 1.474) 1.474 1.709 ( -0.181 -0.313 -0.288) 0.462 1.709 ( 0.181 0.313 -0.288) 0.462 1.729 ( -0.000 -0.000 -3.459) 3.459 1.789 ( -0.000 -0.000 6.492) 6.492 1.888 ( -1.360 -2.356 3.086) 4.114 1.888 ( 1.360 2.356 3.086) 4.114 1.905 ( -0.000 -0.000 -4.405) 4.405 1.937 ( -0.807 -1.398 -2.222) 2.746 1.937 ( 0.807 1.398 -2.222) 2.746 2.059 ( -0.000 -0.000 0.297) 0.297 2.065 ( -0.386 -0.669 0.796) 1.109 2.065 ( 0.386 0.669 0.796) 1.109 2.081 ( -0.000 -0.000 -1.793) 1.793 2.124 ( -0.289 -0.500 -0.880) 1.052 2.124 ( 0.289 0.500 -0.880) 1.052 2.203 ( -0.000 -0.000 2.871) 2.871 2.226 ( -0.208 -0.360 4.276) 4.296 2.226 ( 0.208 0.360 4.276) 4.296 2.264 ( -0.000 -0.000 -2.719) 2.719 2.337 ( -0.418 -0.724 -4.212) 4.295 2.337 ( 0.418 0.724 -4.212) 4.295 2.407 ( -0.802 -1.389 1.270) 2.046 2.407 ( 0.802 1.389 1.270) 2.046 2.480 ( -0.132 -0.229 -1.902) 1.921 2.480 ( 0.132 0.229 -1.902) 1.921 2.532 ( -0.000 -0.000 3.745) 3.745 2.603 ( -0.000 -0.000 -2.715) 2.715 2.768 ( -0.000 -0.000 0.264) 0.264 2.785 ( -0.000 -0.000 -1.097) 1.097 2.797 ( -0.212 -0.368 -0.557) 0.701 2.797 ( 0.212 0.368 -0.557) 0.701 3.067 ( -0.137 -0.237 0.293) 0.401 3.067 ( 0.137 0.237 0.293) 0.401 3.996 ( -0.000 -0.000 -0.118) 0.118 3.997 ( -0.000 -0.000 -0.207) 0.207 4.032 ( -0.145 -0.252 0.318) 0.431 4.032 ( 0.145 0.252 0.318) 0.431 4.084 ( -0.272 -0.472 -0.905) 1.056 4.084 ( 0.272 0.472 -0.905) 1.056 9.308 ( -0.089 -0.154 0.665) 0.689 9.308 ( 0.089 0.154 0.665) 0.689 9.409 ( -0.155 -0.268 -0.067) 0.317 9.409 ( 0.155 0.268 -0.067) 0.317 9.476 ( -0.000 -0.000 3.324) 3.324 9.535 ( -0.000 -0.000 -2.455) 2.455 9.733 ( -0.000 -0.000 0.329) 0.329 9.734 ( -0.001 -0.002 -0.641) 0.641 9.734 ( 0.001 0.002 -0.641) 0.641 9.737 ( -0.050 -0.086 0.231) 0.251 9.737 ( 0.050 0.086 0.231) 0.251 9.739 ( -0.000 -0.000 -0.207) 0.207 9.746 ( -0.035 -0.060 -0.592) 0.596 9.746 ( 0.035 0.060 -0.592) 0.596 9.753 ( -0.000 -0.000 0.274) 0.274 9.759 ( -0.000 -0.000 -0.306) 0.306 9.980 ( -0.001 -0.003 0.975) 0.975 9.980 ( 0.001 0.003 0.975) 0.975 10.507 ( -0.028 -0.048 -0.053) 0.076 10.507 ( 0.028 0.048 -0.053) 0.076 10.593 ( -0.000 -0.000 0.576) 0.576 10.612 ( -0.000 -0.000 -1.256) 1.256 10.782 ( -0.145 -0.251 -0.130) 0.318 10.782 ( 0.145 0.251 -0.130) 0.318 =================== 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 3/16200 10.0 5.544 5.544 4.778 -0.000 0.000 0.000 3/16200 20.0 1.902 1.902 2.004 -0.000 0.000 0.000 3/16200 30.0 1.077 1.077 1.248 -0.000 0.000 0.000 3/16200 40.0 0.748 0.748 0.913 -0.000 0.000 0.000 3/16200 50.0 0.574 0.574 0.722 -0.000 0.000 0.000 3/16200 60.0 0.467 0.467 0.598 -0.000 0.000 0.000 3/16200 70.0 0.394 0.394 0.511 -0.000 0.000 0.000 3/16200 80.0 0.342 0.342 0.447 -0.000 0.000 0.000 3/16200 90.0 0.301 0.301 0.397 -0.000 0.000 0.000 3/16200 100.0 0.270 0.270 0.357 -0.000 0.000 0.000 3/16200 110.0 0.245 0.245 0.325 -0.000 0.000 0.000 3/16200 120.0 0.224 0.224 0.298 -0.000 0.000 0.000 3/16200 130.0 0.206 0.206 0.276 -0.000 0.000 0.000 3/16200 140.0 0.191 0.191 0.256 -0.000 0.000 0.000 3/16200 150.0 0.178 0.178 0.239 -0.000 0.000 0.000 3/16200 160.0 0.167 0.167 0.225 -0.000 0.000 0.000 3/16200 170.0 0.157 0.157 0.212 -0.000 0.000 0.000 3/16200 180.0 0.148 0.148 0.200 -0.000 0.000 0.000 3/16200 190.0 0.140 0.140 0.190 -0.000 0.000 0.000 3/16200 200.0 0.133 0.133 0.180 -0.000 0.000 0.000 3/16200 210.0 0.127 0.127 0.172 -0.000 0.000 0.000 3/16200 220.0 0.121 0.121 0.164 -0.000 0.000 0.000 3/16200 230.0 0.116 0.116 0.157 -0.000 0.000 0.000 3/16200 240.0 0.111 0.111 0.151 -0.000 0.000 0.000 3/16200 250.0 0.106 0.106 0.145 -0.000 0.000 0.000 3/16200 260.0 0.102 0.102 0.139 -0.000 0.000 0.000 3/16200 270.0 0.098 0.098 0.134 -0.000 0.000 0.000 3/16200 280.0 0.095 0.095 0.130 -0.000 0.000 0.000 3/16200 290.0 0.092 0.092 0.125 -0.000 0.000 0.000 3/16200 300.0 0.089 0.089 0.121 -0.000 0.000 0.000 3/16200 310.0 0.086 0.086 0.117 -0.000 0.000 0.000 3/16200 320.0 0.083 0.083 0.114 -0.000 0.000 0.000 3/16200 330.0 0.081 0.081 0.110 -0.000 0.000 0.000 3/16200 340.0 0.078 0.078 0.107 -0.000 0.000 0.000 3/16200 350.0 0.076 0.076 0.104 -0.000 0.000 0.000 3/16200 360.0 0.074 0.074 0.101 -0.000 0.000 0.000 3/16200 370.0 0.072 0.072 0.099 -0.000 0.000 0.000 3/16200 380.0 0.070 0.070 0.096 -0.000 0.000 0.000 3/16200 390.0 0.068 0.068 0.094 -0.000 0.000 0.000 3/16200 400.0 0.066 0.066 0.091 -0.000 0.000 0.000 3/16200 410.0 0.065 0.065 0.089 -0.000 0.000 0.000 3/16200 420.0 0.063 0.063 0.087 -0.000 0.000 0.000 3/16200 430.0 0.062 0.062 0.085 -0.000 0.000 0.000 3/16200 440.0 0.060 0.060 0.083 -0.000 0.000 0.000 3/16200 450.0 0.059 0.059 0.081 -0.000 0.000 0.000 3/16200 460.0 0.058 0.058 0.080 -0.000 0.000 0.000 3/16200 470.0 0.057 0.057 0.078 -0.000 0.000 0.000 3/16200 480.0 0.055 0.055 0.076 -0.000 0.000 0.000 3/16200 490.0 0.054 0.054 0.075 -0.000 0.000 0.000 3/16200 500.0 0.053 0.053 0.073 -0.000 0.000 0.000 3/16200 510.0 0.052 0.052 0.072 -0.000 0.000 0.000 3/16200 520.0 0.051 0.051 0.071 -0.000 0.000 0.000 3/16200 530.0 0.050 0.050 0.069 -0.000 0.000 0.000 3/16200 540.0 0.049 0.049 0.068 -0.000 0.000 0.000 3/16200 550.0 0.048 0.048 0.067 -0.000 0.000 0.000 3/16200 560.0 0.048 0.048 0.066 -0.000 0.000 0.000 3/16200 570.0 0.047 0.047 0.064 -0.000 0.000 0.000 3/16200 580.0 0.046 0.046 0.063 -0.000 0.000 0.000 3/16200 590.0 0.045 0.045 0.062 -0.000 0.000 0.000 3/16200 600.0 0.044 0.044 0.061 -0.000 0.000 0.000 3/16200 610.0 0.044 0.044 0.060 -0.000 0.000 0.000 3/16200 620.0 0.043 0.043 0.059 -0.000 0.000 0.000 3/16200 630.0 0.042 0.042 0.058 -0.000 0.000 0.000 3/16200 640.0 0.042 0.042 0.057 -0.000 0.000 0.000 3/16200 650.0 0.041 0.041 0.057 -0.000 0.000 0.000 3/16200 660.0 0.040 0.040 0.056 -0.000 0.000 0.000 3/16200 670.0 0.040 0.040 0.055 -0.000 0.000 0.000 3/16200 680.0 0.039 0.039 0.054 -0.000 0.000 0.000 3/16200 690.0 0.039 0.039 0.053 -0.000 0.000 0.000 3/16200 700.0 0.038 0.038 0.053 -0.000 0.000 0.000 3/16200 710.0 0.038 0.038 0.052 -0.000 0.000 0.000 3/16200 720.0 0.037 0.037 0.051 -0.000 0.000 0.000 3/16200 730.0 0.036 0.036 0.050 -0.000 0.000 0.000 3/16200 740.0 0.036 0.036 0.050 -0.000 0.000 0.000 3/16200 750.0 0.036 0.036 0.049 -0.000 0.000 0.000 3/16200 760.0 0.035 0.035 0.048 -0.000 0.000 0.000 3/16200 770.0 0.035 0.035 0.048 -0.000 0.000 0.000 3/16200 780.0 0.034 0.034 0.047 -0.000 0.000 0.000 3/16200 790.0 0.034 0.034 0.047 -0.000 0.000 0.000 3/16200 800.0 0.033 0.033 0.046 -0.000 0.000 0.000 3/16200 810.0 0.033 0.033 0.046 -0.000 0.000 0.000 3/16200 820.0 0.032 0.032 0.045 -0.000 0.000 0.000 3/16200 830.0 0.032 0.032 0.044 -0.000 0.000 0.000 3/16200 840.0 0.032 0.032 0.044 -0.000 0.000 0.000 3/16200 850.0 0.031 0.031 0.043 -0.000 0.000 0.000 3/16200 860.0 0.031 0.031 0.043 -0.000 0.000 0.000 3/16200 870.0 0.031 0.031 0.042 -0.000 0.000 0.000 3/16200 880.0 0.030 0.030 0.042 -0.000 0.000 0.000 3/16200 890.0 0.030 0.030 0.041 -0.000 0.000 0.000 3/16200 900.0 0.030 0.030 0.041 -0.000 0.000 0.000 3/16200 910.0 0.029 0.029 0.041 -0.000 0.000 0.000 3/16200 920.0 0.029 0.029 0.040 -0.000 0.000 0.000 3/16200 930.0 0.029 0.029 0.040 -0.000 0.000 0.000 3/16200 940.0 0.028 0.028 0.039 -0.000 0.000 0.000 3/16200 950.0 0.028 0.028 0.039 -0.000 0.000 0.000 3/16200 960.0 0.028 0.028 0.038 -0.000 0.000 0.000 3/16200 970.0 0.027 0.027 0.038 -0.000 0.000 0.000 3/16200 980.0 0.027 0.027 0.038 -0.000 0.000 0.000 3/16200 990.0 0.027 0.027 0.037 -0.000 0.000 0.000 3/16200 1000.0 0.027 0.027 0.037 -0.000 0.000 0.000 3/16200 Thermal conductivity related properties were written into "kappa-m665.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:54:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|