----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:57:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.534828550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.534828550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.633553670000000 Atomic positions (fractional): *1 F 0.79388948817277 0.29388948817277 0.00000000000000 18.998 2 F 0.70611051182723 0.79388948817277 0.00000000000000 18.998 3 F 0.29388948817277 0.20611051182723 0.00000000000000 18.998 4 F 0.20611051182723 0.70611051182723 0.00000000000000 18.998 *5 F 0.72553426592115 0.55605162705575 0.25978544614462 18.998 6 F 0.27446573407885 0.44394837294425 0.25978544614462 18.998 7 F 0.55605162705575 0.27446573407885 0.25978544614462 18.998 8 F 0.44394837294425 0.72553426592115 0.25978544614462 18.998 9 F 0.05605162705575 0.22553426592115 0.74021455385538 18.998 10 F 0.77446573407885 0.05605162705575 0.74021455385538 18.998 *11 F 0.00000000000000 0.50000000000000 0.77606272410609 18.998 12 F 0.50000000000000 0.00000000000000 0.77606272410609 18.998 13 F 0.50000000000000 0.00000000000000 0.22393727589391 18.998 14 F 0.00000000000000 0.50000000000000 0.22393727589391 18.998 15 F 0.05605162705575 0.22553426592115 0.25978544614462 18.998 16 F 0.77446573407885 0.05605162705575 0.25978544614462 18.998 17 F 0.22553426592115 0.94394837294425 0.25978544614462 18.998 18 F 0.94394837294425 0.77446573407885 0.25978544614462 18.998 19 F 0.55605162705575 0.27446573407885 0.74021455385538 18.998 20 F 0.44394837294425 0.72553426592115 0.74021455385538 18.998 21 F 0.72553426592115 0.55605162705575 0.74021455385538 18.998 22 F 0.27446573407885 0.44394837294425 0.74021455385538 18.998 23 F 0.94394837294425 0.77446573407885 0.74021455385538 18.998 24 F 0.22553426592115 0.94394837294425 0.74021455385538 18.998 *25 In 0.63310829500751 0.13310829500751 0.00000000000000 114.818 26 In 0.86689170499249 0.63310829500751 0.00000000000000 114.818 27 In 0.13310829500751 0.36689170499249 0.00000000000000 114.818 28 In 0.36689170499249 0.86689170499249 0.00000000000000 114.818 *29 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 30 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *31 Ba 0.82001399287656 0.32001399287656 0.50000000000000 137.327 32 Ba 0.67998600712344 0.82001399287656 0.50000000000000 137.327 33 Ba 0.32001399287656 0.17998600712344 0.50000000000000 137.327 34 Ba 0.17998600712344 0.67998600712344 0.50000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.534828550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.534828550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.633553670000000 Atomic positions (fractional): *1 F 0.79388948817277 0.29388948817277 0.00000000000000 18.998 > 1 2 F 0.70611051182723 0.79388948817277 0.00000000000000 18.998 > 2 3 F 0.29388948817277 0.20611051182723 0.00000000000000 18.998 > 3 4 F 0.20611051182723 0.70611051182723 0.00000000000000 18.998 > 4 *5 F 0.72553426592115 0.55605162705575 0.25978544614462 18.998 > 5 6 F 0.27446573407885 0.44394837294425 0.25978544614462 18.998 > 6 7 F 0.55605162705575 0.27446573407885 0.25978544614462 18.998 > 7 8 F 0.44394837294425 0.72553426592115 0.25978544614462 18.998 > 8 9 F 0.05605162705575 0.22553426592115 0.74021455385538 18.998 > 9 10 F 0.77446573407885 0.05605162705575 0.74021455385538 18.998 > 10 *11 F 0.00000000000000 0.50000000000000 0.77606272410609 18.998 > 11 12 F 0.50000000000000 0.00000000000000 0.77606272410609 18.998 > 12 13 F 0.50000000000000 0.00000000000000 0.22393727589391 18.998 > 13 14 F 0.00000000000000 0.50000000000000 0.22393727589391 18.998 > 14 15 F 0.05605162705575 0.22553426592115 0.25978544614462 18.998 > 15 16 F 0.77446573407885 0.05605162705575 0.25978544614462 18.998 > 16 17 F 0.22553426592115 0.94394837294425 0.25978544614462 18.998 > 17 18 F 0.94394837294425 0.77446573407885 0.25978544614462 18.998 > 18 19 F 0.55605162705575 0.27446573407885 0.74021455385538 18.998 > 19 20 F 0.44394837294425 0.72553426592115 0.74021455385538 18.998 > 20 21 F 0.72553426592115 0.55605162705575 0.74021455385538 18.998 > 21 22 F 0.27446573407885 0.44394837294425 0.74021455385538 18.998 > 22 23 F 0.94394837294425 0.77446573407885 0.74021455385538 18.998 > 23 24 F 0.22553426592115 0.94394837294425 0.74021455385538 18.998 > 24 *25 In 0.63310829500751 0.13310829500751 0.00000000000000 114.818 > 25 26 In 0.86689170499249 0.63310829500751 0.00000000000000 114.818 > 26 27 In 0.13310829500751 0.36689170499249 0.00000000000000 114.818 > 27 28 In 0.36689170499249 0.86689170499249 0.00000000000000 114.818 > 28 *29 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 29 30 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 30 *31 Ba 0.82001399287656 0.32001399287656 0.50000000000000 137.327 > 31 32 Ba 0.67998600712344 0.82001399287656 0.50000000000000 137.327 > 32 33 Ba 0.32001399287656 0.17998600712344 0.50000000000000 137.327 > 33 34 Ba 0.17998600712344 0.67998600712344 0.50000000000000 137.327 > 34 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.534828550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.534828550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.267107340000001 Atomic positions (fractional): *1 F 0.79388948817277 0.29388948817277 0.00000000000000 18.998 > 1 2 F 0.79388948817277 0.29388948817277 0.50000000000000 18.998 > 1 3 F 0.70611051182723 0.79388948817277 0.00000000000000 18.998 > 2 4 F 0.70611051182723 0.79388948817277 0.50000000000000 18.998 > 2 5 F 0.29388948817277 0.20611051182723 0.00000000000000 18.998 > 3 6 F 0.29388948817277 0.20611051182723 0.50000000000000 18.998 > 3 7 F 0.20611051182723 0.70611051182723 0.00000000000000 18.998 > 4 8 F 0.20611051182723 0.70611051182723 0.50000000000000 18.998 > 4 *9 F 0.72553426592115 0.55605162705575 0.12989272307231 18.998 > 5 10 F 0.72553426592115 0.55605162705575 0.62989272307231 18.998 > 5 11 F 0.27446573407885 0.44394837294425 0.12989272307231 18.998 > 6 12 F 0.27446573407885 0.44394837294425 0.62989272307231 18.998 > 6 13 F 0.55605162705575 0.27446573407885 0.12989272307231 18.998 > 7 14 F 0.55605162705575 0.27446573407885 0.62989272307231 18.998 > 7 15 F 0.44394837294425 0.72553426592115 0.12989272307231 18.998 > 8 16 F 0.44394837294425 0.72553426592115 0.62989272307231 18.998 > 8 17 F 0.05605162705575 0.22553426592115 0.37010727692769 18.998 > 9 18 F 0.05605162705575 0.22553426592115 0.87010727692769 18.998 > 9 19 F 0.77446573407885 0.05605162705575 0.37010727692769 18.998 > 10 20 F 0.77446573407885 0.05605162705575 0.87010727692769 18.998 > 10 *21 F 0.00000000000000 0.50000000000000 0.38803136205305 18.998 > 11 22 F 0.00000000000000 0.50000000000000 0.88803136205305 18.998 > 11 23 F 0.50000000000000 0.00000000000000 0.38803136205305 18.998 > 12 24 F 0.50000000000000 0.00000000000000 0.88803136205305 18.998 > 12 25 F 0.50000000000000 0.00000000000000 0.11196863794695 18.998 > 13 26 F 0.50000000000000 0.00000000000000 0.61196863794695 18.998 > 13 27 F 0.00000000000000 0.50000000000000 0.11196863794695 18.998 > 14 28 F 0.00000000000000 0.50000000000000 0.61196863794695 18.998 > 14 29 F 0.05605162705575 0.22553426592115 0.12989272307231 18.998 > 15 30 F 0.05605162705575 0.22553426592115 0.62989272307231 18.998 > 15 31 F 0.77446573407885 0.05605162705575 0.12989272307231 18.998 > 16 32 F 0.77446573407885 0.05605162705575 0.62989272307231 18.998 > 16 33 F 0.22553426592115 0.94394837294425 0.12989272307231 18.998 > 17 34 F 0.22553426592115 0.94394837294425 0.62989272307231 18.998 > 17 35 F 0.94394837294425 0.77446573407885 0.12989272307231 18.998 > 18 36 F 0.94394837294425 0.77446573407885 0.62989272307231 18.998 > 18 37 F 0.55605162705575 0.27446573407885 0.37010727692769 18.998 > 19 38 F 0.55605162705575 0.27446573407885 0.87010727692769 18.998 > 19 39 F 0.44394837294425 0.72553426592115 0.37010727692769 18.998 > 20 40 F 0.44394837294425 0.72553426592115 0.87010727692769 18.998 > 20 41 F 0.72553426592115 0.55605162705575 0.37010727692769 18.998 > 21 42 F 0.72553426592115 0.55605162705575 0.87010727692769 18.998 > 21 43 F 0.27446573407885 0.44394837294425 0.37010727692769 18.998 > 22 44 F 0.27446573407885 0.44394837294425 0.87010727692769 18.998 > 22 45 F 0.94394837294425 0.77446573407885 0.37010727692769 18.998 > 23 46 F 0.94394837294425 0.77446573407885 0.87010727692769 18.998 > 23 47 F 0.22553426592115 0.94394837294425 0.37010727692769 18.998 > 24 48 F 0.22553426592115 0.94394837294425 0.87010727692769 18.998 > 24 *49 In 0.63310829500751 0.13310829500751 0.00000000000000 114.818 > 25 50 In 0.63310829500751 0.13310829500751 0.50000000000000 114.818 > 25 51 In 0.86689170499249 0.63310829500751 0.00000000000000 114.818 > 26 52 In 0.86689170499249 0.63310829500751 0.50000000000000 114.818 > 26 53 In 0.13310829500751 0.36689170499249 0.00000000000000 114.818 > 27 54 In 0.13310829500751 0.36689170499249 0.50000000000000 114.818 > 27 55 In 0.36689170499249 0.86689170499249 0.00000000000000 114.818 > 28 56 In 0.36689170499249 0.86689170499249 0.50000000000000 114.818 > 28 *57 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 29 58 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 29 59 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 30 60 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 30 *61 Ba 0.82001399287656 0.32001399287656 0.25000000000000 137.327 > 31 62 Ba 0.82001399287656 0.32001399287656 0.75000000000000 137.327 > 31 63 Ba 0.67998600712344 0.82001399287656 0.25000000000000 137.327 > 32 64 Ba 0.67998600712344 0.82001399287656 0.75000000000000 137.327 > 32 65 Ba 0.32001399287656 0.17998600712344 0.25000000000000 137.327 > 33 66 Ba 0.32001399287656 0.17998600712344 0.75000000000000 137.327 > 33 67 Ba 0.17998600712344 0.67998600712344 0.25000000000000 137.327 > 34 68 Ba 0.17998600712344 0.67998600712344 0.75000000000000 137.327 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5773612 0.0000000 0.0000000 0.0000000 2.5773612 0.0000000 0.0000000 0.0000000 2.5724621 -------------------------- Born effective charges -------------------------- 1 F -1.1545152 -0.2209508 0.0000000 -0.2209508 -1.1545152 -0.0000000 -0.0000000 0.0000000 -1.2676042 2 F -1.1545152 0.2209508 0.0000000 0.2209508 -1.1545152 -0.0000000 -0.0000000 0.0000000 -1.2676042 3 F -1.1545152 0.2209508 0.0000000 0.2209508 -1.1545152 -0.0000000 -0.0000000 0.0000000 -1.2676042 4 F -1.1545152 -0.2209508 0.0000000 -0.2209508 -1.1545152 -0.0000000 -0.0000000 0.0000000 -1.2676042 5 F -1.2207310 -0.0645580 -0.0073329 -0.0673511 -1.2065078 0.1006296 0.0209337 0.1007234 -1.1758285 6 F -1.2207310 -0.0645580 0.0073329 -0.0673511 -1.2065078 -0.1006296 -0.0209337 -0.1007234 -1.1758285 7 F -1.2065078 0.0673511 0.1006296 0.0645580 -1.2207310 0.0073329 0.1007234 -0.0209337 -1.1758285 8 F -1.2065078 0.0673511 -0.1006296 0.0645580 -1.2207310 -0.0073329 -0.1007234 0.0209337 -1.1758285 9 F -1.2065078 -0.0673511 -0.1006296 -0.0645580 -1.2207310 0.0073329 -0.1007234 -0.0209337 -1.1758285 10 F -1.2207310 0.0645580 -0.0073329 0.0673511 -1.2065078 -0.1006296 0.0209337 -0.1007234 -1.1758285 11 F -1.2052979 0.1830015 0.0000000 0.1830015 -1.2052979 -0.0000000 -0.0000000 0.0000000 -1.0773663 12 F -1.2052979 -0.1830015 0.0000000 -0.1830015 -1.2052979 -0.0000000 -0.0000000 0.0000000 -1.0773663 13 F -1.2052979 -0.1830015 0.0000000 -0.1830015 -1.2052979 -0.0000000 -0.0000000 0.0000000 -1.0773663 14 F -1.2052979 0.1830015 0.0000000 0.1830015 -1.2052979 -0.0000000 -0.0000000 0.0000000 -1.0773663 15 F -1.2065078 -0.0673511 0.1006296 -0.0645580 -1.2207310 -0.0073329 0.1007234 0.0209337 -1.1758285 16 F -1.2207310 0.0645580 0.0073329 0.0673511 -1.2065078 0.1006296 -0.0209337 0.1007234 -1.1758285 17 F -1.2207310 0.0645580 -0.0073329 0.0673511 -1.2065078 -0.1006296 0.0209337 -0.1007234 -1.1758285 18 F -1.2065078 -0.0673511 -0.1006296 -0.0645580 -1.2207310 0.0073329 -0.1007234 -0.0209337 -1.1758285 19 F -1.2065078 0.0673511 -0.1006296 0.0645580 -1.2207310 -0.0073329 -0.1007234 0.0209337 -1.1758285 20 F -1.2065078 0.0673511 0.1006296 0.0645580 -1.2207310 0.0073329 0.1007234 -0.0209337 -1.1758285 21 F -1.2207310 -0.0645580 0.0073329 -0.0673511 -1.2065078 -0.1006296 -0.0209337 -0.1007234 -1.1758285 22 F -1.2207310 -0.0645580 -0.0073329 -0.0673511 -1.2065078 0.1006296 0.0209337 0.1007234 -1.1758285 23 F -1.2065078 -0.0673511 0.1006296 -0.0645580 -1.2207310 -0.0073329 0.1007234 0.0209337 -1.1758285 24 F -1.2207310 0.0645580 0.0073329 0.0673511 -1.2065078 0.1006296 -0.0209337 0.1007234 -1.1758285 25 In 3.2240465 0.1107901 0.0000000 0.1107901 3.2240465 -0.0000000 -0.0000000 0.0000000 2.9528846 26 In 3.2240465 -0.1107901 0.0000000 -0.1107901 3.2240465 -0.0000000 -0.0000000 0.0000000 2.9528846 27 In 3.2240465 -0.1107901 0.0000000 -0.1107901 3.2240465 -0.0000000 -0.0000000 0.0000000 2.9528846 28 In 3.2240465 0.1107901 0.0000000 0.1107901 3.2240465 -0.0000000 -0.0000000 0.0000000 2.9528846 29 Ba 2.9072962 0.0084752 0.0000000 -0.0084752 2.9072962 -0.0000000 -0.0000000 0.0000000 2.1451690 30 Ba 2.9072962 -0.0084752 0.0000000 0.0084752 2.9072962 -0.0000000 -0.0000000 0.0000000 2.1451690 31 Ba 2.5365961 0.0586649 0.0000000 0.0586649 2.5365961 -0.0000000 -0.0000000 0.0000000 3.0228154 32 Ba 2.5365961 -0.0586649 0.0000000 -0.0586649 2.5365961 -0.0000000 -0.0000000 0.0000000 3.0228154 33 Ba 2.5365961 -0.0586649 0.0000000 -0.0586649 2.5365961 -0.0000000 -0.0000000 0.0000000 3.0228154 34 Ba 2.5365961 0.0586649 0.0000000 0.0586649 2.5365961 -0.0000000 -0.0000000 0.0000000 3.0228154 ---------------------------------------------------------------------------- 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: 204/204 Permutation basis: 10506/10506 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 753 Number of blocks in projector: 753 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 198 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 125 Use standard eigh solver. Tree of FC basis block matrices: - (753, 729), data: False |-- (125, 119), data: True |-- (178, 171), data: True |-- (198, 191), data: True |-- (252, 248), data: True ----- Solver_atoms: 1 -- 68 / 68 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.467 Solver_block: 200 / 320 - Time: 0.503 Solver_block: 300 / 320 - Time: 0.471 Solver_block: 320 / 320 - Time: 0.134 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.703 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 204/204 Permutation basis: 10506/10506 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 753 Number of blocks in projector: 753 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 198 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 125 Use standard eigh solver. Tree of FC basis block matrices: - (753, 729), data: False |-- (125, 119), data: True |-- (178, 171), data: True |-- (198, 191), data: True |-- (252, 248), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:57:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:57:48]------------------------- 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: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.534828550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.534828550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.633553670000000 Atomic positions (fractional): 1 F 0.79388948817277 0.29388948817277 0.00000000000000 18.998 2 F 0.70611051182723 0.79388948817277 0.00000000000000 18.998 3 F 0.29388948817277 0.20611051182723 0.00000000000000 18.998 4 F 0.20611051182723 0.70611051182723 0.00000000000000 18.998 5 F 0.72553426592115 0.55605162705575 0.25978544614462 18.998 6 F 0.27446573407885 0.44394837294425 0.25978544614462 18.998 7 F 0.55605162705575 0.27446573407885 0.25978544614462 18.998 8 F 0.44394837294425 0.72553426592115 0.25978544614462 18.998 9 F 0.05605162705575 0.22553426592115 0.74021455385538 18.998 10 F 0.77446573407885 0.05605162705575 0.74021455385538 18.998 11 F 0.00000000000000 0.50000000000000 0.77606272410609 18.998 12 F 0.50000000000000 0.00000000000000 0.77606272410609 18.998 13 F 0.50000000000000 0.00000000000000 0.22393727589391 18.998 14 F 0.00000000000000 0.50000000000000 0.22393727589391 18.998 15 F 0.05605162705575 0.22553426592115 0.25978544614462 18.998 16 F 0.77446573407885 0.05605162705575 0.25978544614462 18.998 17 F 0.22553426592115 0.94394837294425 0.25978544614462 18.998 18 F 0.94394837294425 0.77446573407885 0.25978544614462 18.998 19 F 0.55605162705575 0.27446573407885 0.74021455385538 18.998 20 F 0.44394837294425 0.72553426592115 0.74021455385538 18.998 21 F 0.72553426592115 0.55605162705575 0.74021455385538 18.998 22 F 0.27446573407885 0.44394837294425 0.74021455385538 18.998 23 F 0.94394837294425 0.77446573407885 0.74021455385538 18.998 24 F 0.22553426592115 0.94394837294425 0.74021455385538 18.998 25 In 0.63310829500751 0.13310829500751 0.00000000000000 114.818 26 In 0.86689170499249 0.63310829500751 0.00000000000000 114.818 27 In 0.13310829500751 0.36689170499249 0.00000000000000 114.818 28 In 0.36689170499249 0.86689170499249 0.00000000000000 114.818 29 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 30 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 31 Ba 0.82001399287656 0.32001399287656 0.50000000000000 137.327 32 Ba 0.67998600712344 0.82001399287656 0.50000000000000 137.327 33 Ba 0.32001399287656 0.17998600712344 0.50000000000000 137.327 34 Ba 0.17998600712344 0.67998600712344 0.50000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.534828550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.534828550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.267107340000001 Atomic positions (fractional): 1 F 0.79388948817277 0.29388948817277 0.00000000000000 18.998 > 1 2 F 0.79388948817277 0.29388948817277 0.50000000000000 18.998 > 1 3 F 0.70611051182723 0.79388948817277 0.00000000000000 18.998 > 3 4 F 0.70611051182723 0.79388948817277 0.50000000000000 18.998 > 3 5 F 0.29388948817277 0.20611051182723 0.00000000000000 18.998 > 5 6 F 0.29388948817277 0.20611051182723 0.50000000000000 18.998 > 5 7 F 0.20611051182723 0.70611051182723 0.00000000000000 18.998 > 7 8 F 0.20611051182723 0.70611051182723 0.50000000000000 18.998 > 7 9 F 0.72553426592115 0.55605162705575 0.12989272307231 18.998 > 9 10 F 0.72553426592115 0.55605162705575 0.62989272307231 18.998 > 9 11 F 0.27446573407885 0.44394837294425 0.12989272307231 18.998 > 11 12 F 0.27446573407885 0.44394837294425 0.62989272307231 18.998 > 11 13 F 0.55605162705575 0.27446573407885 0.12989272307231 18.998 > 13 14 F 0.55605162705575 0.27446573407885 0.62989272307231 18.998 > 13 15 F 0.44394837294425 0.72553426592115 0.12989272307231 18.998 > 15 16 F 0.44394837294425 0.72553426592115 0.62989272307231 18.998 > 15 17 F 0.05605162705575 0.22553426592115 0.37010727692769 18.998 > 17 18 F 0.05605162705575 0.22553426592115 0.87010727692769 18.998 > 17 19 F 0.77446573407885 0.05605162705575 0.37010727692769 18.998 > 19 20 F 0.77446573407885 0.05605162705575 0.87010727692769 18.998 > 19 21 F 0.00000000000000 0.50000000000000 0.38803136205305 18.998 > 21 22 F 0.00000000000000 0.50000000000000 0.88803136205305 18.998 > 21 23 F 0.50000000000000 0.00000000000000 0.38803136205305 18.998 > 23 24 F 0.50000000000000 0.00000000000000 0.88803136205305 18.998 > 23 25 F 0.50000000000000 0.00000000000000 0.11196863794695 18.998 > 25 26 F 0.50000000000000 0.00000000000000 0.61196863794695 18.998 > 25 27 F 0.00000000000000 0.50000000000000 0.11196863794695 18.998 > 27 28 F 0.00000000000000 0.50000000000000 0.61196863794695 18.998 > 27 29 F 0.05605162705575 0.22553426592115 0.12989272307231 18.998 > 29 30 F 0.05605162705575 0.22553426592115 0.62989272307231 18.998 > 29 31 F 0.77446573407885 0.05605162705575 0.12989272307231 18.998 > 31 32 F 0.77446573407885 0.05605162705575 0.62989272307231 18.998 > 31 33 F 0.22553426592115 0.94394837294425 0.12989272307231 18.998 > 33 34 F 0.22553426592115 0.94394837294425 0.62989272307231 18.998 > 33 35 F 0.94394837294425 0.77446573407885 0.12989272307231 18.998 > 35 36 F 0.94394837294425 0.77446573407885 0.62989272307231 18.998 > 35 37 F 0.55605162705575 0.27446573407885 0.37010727692769 18.998 > 37 38 F 0.55605162705575 0.27446573407885 0.87010727692769 18.998 > 37 39 F 0.44394837294425 0.72553426592115 0.37010727692769 18.998 > 39 40 F 0.44394837294425 0.72553426592115 0.87010727692769 18.998 > 39 41 F 0.72553426592115 0.55605162705575 0.37010727692769 18.998 > 41 42 F 0.72553426592115 0.55605162705575 0.87010727692769 18.998 > 41 43 F 0.27446573407885 0.44394837294425 0.37010727692769 18.998 > 43 44 F 0.27446573407885 0.44394837294425 0.87010727692769 18.998 > 43 45 F 0.94394837294425 0.77446573407885 0.37010727692769 18.998 > 45 46 F 0.94394837294425 0.77446573407885 0.87010727692769 18.998 > 45 47 F 0.22553426592115 0.94394837294425 0.37010727692769 18.998 > 47 48 F 0.22553426592115 0.94394837294425 0.87010727692769 18.998 > 47 49 In 0.63310829500751 0.13310829500751 0.00000000000000 114.818 > 49 50 In 0.63310829500751 0.13310829500751 0.50000000000000 114.818 > 49 51 In 0.86689170499249 0.63310829500751 0.00000000000000 114.818 > 51 52 In 0.86689170499249 0.63310829500751 0.50000000000000 114.818 > 51 53 In 0.13310829500751 0.36689170499249 0.00000000000000 114.818 > 53 54 In 0.13310829500751 0.36689170499249 0.50000000000000 114.818 > 53 55 In 0.36689170499249 0.86689170499249 0.00000000000000 114.818 > 55 56 In 0.36689170499249 0.86689170499249 0.50000000000000 114.818 > 55 57 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 57 58 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 57 59 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 59 60 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 59 61 Ba 0.82001399287656 0.32001399287656 0.25000000000000 137.327 > 61 62 Ba 0.82001399287656 0.32001399287656 0.75000000000000 137.327 > 61 63 Ba 0.67998600712344 0.82001399287656 0.25000000000000 137.327 > 63 64 Ba 0.67998600712344 0.82001399287656 0.75000000000000 137.327 > 63 65 Ba 0.32001399287656 0.17998600712344 0.25000000000000 137.327 > 65 66 Ba 0.32001399287656 0.17998600712344 0.75000000000000 137.327 > 65 67 Ba 0.17998600712344 0.67998600712344 0.25000000000000 137.327 > 67 68 Ba 0.17998600712344 0.67998600712344 0.75000000000000 137.327 > 67 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5773612 0.0000000 0.0000000 0.0000000 2.5773612 0.0000000 0.0000000 0.0000000 2.5724621 -------------------------- Born effective charges -------------------------- 1 F -1.1545152 -0.2209508 0.0000000 -0.2209508 -1.1545152 -0.0000000 -0.0000000 0.0000000 -1.2676042 2 F -1.1545152 0.2209508 0.0000000 0.2209508 -1.1545152 -0.0000000 -0.0000000 0.0000000 -1.2676042 3 F -1.1545152 0.2209508 0.0000000 0.2209508 -1.1545152 -0.0000000 -0.0000000 0.0000000 -1.2676042 4 F -1.1545152 -0.2209508 0.0000000 -0.2209508 -1.1545152 -0.0000000 -0.0000000 0.0000000 -1.2676042 5 F -1.2207310 -0.0645580 -0.0073329 -0.0673511 -1.2065078 0.1006296 0.0209337 0.1007234 -1.1758285 6 F -1.2207310 -0.0645580 0.0073329 -0.0673511 -1.2065078 -0.1006296 -0.0209337 -0.1007234 -1.1758285 7 F -1.2065078 0.0673511 0.1006296 0.0645580 -1.2207310 0.0073329 0.1007234 -0.0209337 -1.1758285 8 F -1.2065078 0.0673511 -0.1006296 0.0645580 -1.2207310 -0.0073329 -0.1007234 0.0209337 -1.1758285 9 F -1.2065078 -0.0673511 -0.1006296 -0.0645580 -1.2207310 0.0073329 -0.1007234 -0.0209337 -1.1758285 10 F -1.2207310 0.0645580 -0.0073329 0.0673511 -1.2065078 -0.1006296 0.0209337 -0.1007234 -1.1758285 11 F -1.2052979 0.1830015 0.0000000 0.1830015 -1.2052979 -0.0000000 -0.0000000 0.0000000 -1.0773663 12 F -1.2052979 -0.1830015 0.0000000 -0.1830015 -1.2052979 -0.0000000 -0.0000000 0.0000000 -1.0773663 13 F -1.2052979 -0.1830015 0.0000000 -0.1830015 -1.2052979 -0.0000000 -0.0000000 0.0000000 -1.0773663 14 F -1.2052979 0.1830015 0.0000000 0.1830015 -1.2052979 -0.0000000 -0.0000000 0.0000000 -1.0773663 15 F -1.2065078 -0.0673511 0.1006296 -0.0645580 -1.2207310 -0.0073329 0.1007234 0.0209337 -1.1758285 16 F -1.2207310 0.0645580 0.0073329 0.0673511 -1.2065078 0.1006296 -0.0209337 0.1007234 -1.1758285 17 F -1.2207310 0.0645580 -0.0073329 0.0673511 -1.2065078 -0.1006296 0.0209337 -0.1007234 -1.1758285 18 F -1.2065078 -0.0673511 -0.1006296 -0.0645580 -1.2207310 0.0073329 -0.1007234 -0.0209337 -1.1758285 19 F -1.2065078 0.0673511 -0.1006296 0.0645580 -1.2207310 -0.0073329 -0.1007234 0.0209337 -1.1758285 20 F -1.2065078 0.0673511 0.1006296 0.0645580 -1.2207310 0.0073329 0.1007234 -0.0209337 -1.1758285 21 F -1.2207310 -0.0645580 0.0073329 -0.0673511 -1.2065078 -0.1006296 -0.0209337 -0.1007234 -1.1758285 22 F -1.2207310 -0.0645580 -0.0073329 -0.0673511 -1.2065078 0.1006296 0.0209337 0.1007234 -1.1758285 23 F -1.2065078 -0.0673511 0.1006296 -0.0645580 -1.2207310 -0.0073329 0.1007234 0.0209337 -1.1758285 24 F -1.2207310 0.0645580 0.0073329 0.0673511 -1.2065078 0.1006296 -0.0209337 0.1007234 -1.1758285 25 In 3.2240465 0.1107901 0.0000000 0.1107901 3.2240465 -0.0000000 -0.0000000 0.0000000 2.9528846 26 In 3.2240465 -0.1107901 0.0000000 -0.1107901 3.2240465 -0.0000000 -0.0000000 0.0000000 2.9528846 27 In 3.2240465 -0.1107901 0.0000000 -0.1107901 3.2240465 -0.0000000 -0.0000000 0.0000000 2.9528846 28 In 3.2240465 0.1107901 0.0000000 0.1107901 3.2240465 -0.0000000 -0.0000000 0.0000000 2.9528846 29 Ba 2.9072962 0.0084752 0.0000000 -0.0084752 2.9072962 -0.0000000 -0.0000000 0.0000000 2.1451690 30 Ba 2.9072962 -0.0084752 0.0000000 0.0084752 2.9072962 -0.0000000 -0.0000000 0.0000000 2.1451690 31 Ba 2.5365961 0.0586649 0.0000000 0.0586649 2.5365961 -0.0000000 -0.0000000 0.0000000 3.0228154 32 Ba 2.5365961 -0.0586649 0.0000000 -0.0586649 2.5365961 -0.0000000 -0.0000000 0.0000000 3.0228154 33 Ba 2.5365961 -0.0586649 0.0000000 -0.0586649 2.5365961 -0.0000000 -0.0000000 0.0000000 3.0228154 34 Ba 2.5365961 0.0586649 0.0000000 0.0586649 2.5365961 -0.0000000 -0.0000000 0.0000000 3.0228154 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 06:57:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:57:57]------------------------- 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: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.534828550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.534828550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.633553670000000 Atomic positions (fractional): 1 F 0.79388948817277 0.29388948817277 0.00000000000000 18.998 2 F 0.70611051182723 0.79388948817277 0.00000000000000 18.998 3 F 0.29388948817277 0.20611051182723 0.00000000000000 18.998 4 F 0.20611051182723 0.70611051182723 0.00000000000000 18.998 5 F 0.72553426592115 0.55605162705575 0.25978544614462 18.998 6 F 0.27446573407885 0.44394837294425 0.25978544614462 18.998 7 F 0.55605162705575 0.27446573407885 0.25978544614462 18.998 8 F 0.44394837294425 0.72553426592115 0.25978544614462 18.998 9 F 0.05605162705575 0.22553426592115 0.74021455385538 18.998 10 F 0.77446573407885 0.05605162705575 0.74021455385538 18.998 11 F 0.00000000000000 0.50000000000000 0.77606272410609 18.998 12 F 0.50000000000000 0.00000000000000 0.77606272410609 18.998 13 F 0.50000000000000 0.00000000000000 0.22393727589391 18.998 14 F 0.00000000000000 0.50000000000000 0.22393727589391 18.998 15 F 0.05605162705575 0.22553426592115 0.25978544614462 18.998 16 F 0.77446573407885 0.05605162705575 0.25978544614462 18.998 17 F 0.22553426592115 0.94394837294425 0.25978544614462 18.998 18 F 0.94394837294425 0.77446573407885 0.25978544614462 18.998 19 F 0.55605162705575 0.27446573407885 0.74021455385538 18.998 20 F 0.44394837294425 0.72553426592115 0.74021455385538 18.998 21 F 0.72553426592115 0.55605162705575 0.74021455385538 18.998 22 F 0.27446573407885 0.44394837294425 0.74021455385538 18.998 23 F 0.94394837294425 0.77446573407885 0.74021455385538 18.998 24 F 0.22553426592115 0.94394837294425 0.74021455385538 18.998 25 In 0.63310829500751 0.13310829500751 0.00000000000000 114.818 26 In 0.86689170499249 0.63310829500751 0.00000000000000 114.818 27 In 0.13310829500751 0.36689170499249 0.00000000000000 114.818 28 In 0.36689170499249 0.86689170499249 0.00000000000000 114.818 29 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 30 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 31 Ba 0.82001399287656 0.32001399287656 0.50000000000000 137.327 32 Ba 0.67998600712344 0.82001399287656 0.50000000000000 137.327 33 Ba 0.32001399287656 0.17998600712344 0.50000000000000 137.327 34 Ba 0.17998600712344 0.67998600712344 0.50000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.534828550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.534828550000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.267107340000001 Atomic positions (fractional): 1 F 0.79388948817277 0.29388948817277 0.00000000000000 18.998 > 1 2 F 0.79388948817277 0.29388948817277 0.50000000000000 18.998 > 1 3 F 0.70611051182723 0.79388948817277 0.00000000000000 18.998 > 3 4 F 0.70611051182723 0.79388948817277 0.50000000000000 18.998 > 3 5 F 0.29388948817277 0.20611051182723 0.00000000000000 18.998 > 5 6 F 0.29388948817277 0.20611051182723 0.50000000000000 18.998 > 5 7 F 0.20611051182723 0.70611051182723 0.00000000000000 18.998 > 7 8 F 0.20611051182723 0.70611051182723 0.50000000000000 18.998 > 7 9 F 0.72553426592115 0.55605162705575 0.12989272307231 18.998 > 9 10 F 0.72553426592115 0.55605162705575 0.62989272307231 18.998 > 9 11 F 0.27446573407885 0.44394837294425 0.12989272307231 18.998 > 11 12 F 0.27446573407885 0.44394837294425 0.62989272307231 18.998 > 11 13 F 0.55605162705575 0.27446573407885 0.12989272307231 18.998 > 13 14 F 0.55605162705575 0.27446573407885 0.62989272307231 18.998 > 13 15 F 0.44394837294425 0.72553426592115 0.12989272307231 18.998 > 15 16 F 0.44394837294425 0.72553426592115 0.62989272307231 18.998 > 15 17 F 0.05605162705575 0.22553426592115 0.37010727692769 18.998 > 17 18 F 0.05605162705575 0.22553426592115 0.87010727692769 18.998 > 17 19 F 0.77446573407885 0.05605162705575 0.37010727692769 18.998 > 19 20 F 0.77446573407885 0.05605162705575 0.87010727692769 18.998 > 19 21 F 0.00000000000000 0.50000000000000 0.38803136205305 18.998 > 21 22 F 0.00000000000000 0.50000000000000 0.88803136205305 18.998 > 21 23 F 0.50000000000000 0.00000000000000 0.38803136205305 18.998 > 23 24 F 0.50000000000000 0.00000000000000 0.88803136205305 18.998 > 23 25 F 0.50000000000000 0.00000000000000 0.11196863794695 18.998 > 25 26 F 0.50000000000000 0.00000000000000 0.61196863794695 18.998 > 25 27 F 0.00000000000000 0.50000000000000 0.11196863794695 18.998 > 27 28 F 0.00000000000000 0.50000000000000 0.61196863794695 18.998 > 27 29 F 0.05605162705575 0.22553426592115 0.12989272307231 18.998 > 29 30 F 0.05605162705575 0.22553426592115 0.62989272307231 18.998 > 29 31 F 0.77446573407885 0.05605162705575 0.12989272307231 18.998 > 31 32 F 0.77446573407885 0.05605162705575 0.62989272307231 18.998 > 31 33 F 0.22553426592115 0.94394837294425 0.12989272307231 18.998 > 33 34 F 0.22553426592115 0.94394837294425 0.62989272307231 18.998 > 33 35 F 0.94394837294425 0.77446573407885 0.12989272307231 18.998 > 35 36 F 0.94394837294425 0.77446573407885 0.62989272307231 18.998 > 35 37 F 0.55605162705575 0.27446573407885 0.37010727692769 18.998 > 37 38 F 0.55605162705575 0.27446573407885 0.87010727692769 18.998 > 37 39 F 0.44394837294425 0.72553426592115 0.37010727692769 18.998 > 39 40 F 0.44394837294425 0.72553426592115 0.87010727692769 18.998 > 39 41 F 0.72553426592115 0.55605162705575 0.37010727692769 18.998 > 41 42 F 0.72553426592115 0.55605162705575 0.87010727692769 18.998 > 41 43 F 0.27446573407885 0.44394837294425 0.37010727692769 18.998 > 43 44 F 0.27446573407885 0.44394837294425 0.87010727692769 18.998 > 43 45 F 0.94394837294425 0.77446573407885 0.37010727692769 18.998 > 45 46 F 0.94394837294425 0.77446573407885 0.87010727692769 18.998 > 45 47 F 0.22553426592115 0.94394837294425 0.37010727692769 18.998 > 47 48 F 0.22553426592115 0.94394837294425 0.87010727692769 18.998 > 47 49 In 0.63310829500751 0.13310829500751 0.00000000000000 114.818 > 49 50 In 0.63310829500751 0.13310829500751 0.50000000000000 114.818 > 49 51 In 0.86689170499249 0.63310829500751 0.00000000000000 114.818 > 51 52 In 0.86689170499249 0.63310829500751 0.50000000000000 114.818 > 51 53 In 0.13310829500751 0.36689170499249 0.00000000000000 114.818 > 53 54 In 0.13310829500751 0.36689170499249 0.50000000000000 114.818 > 53 55 In 0.36689170499249 0.86689170499249 0.00000000000000 114.818 > 55 56 In 0.36689170499249 0.86689170499249 0.50000000000000 114.818 > 55 57 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 57 58 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 57 59 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 59 60 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 59 61 Ba 0.82001399287656 0.32001399287656 0.25000000000000 137.327 > 61 62 Ba 0.82001399287656 0.32001399287656 0.75000000000000 137.327 > 61 63 Ba 0.67998600712344 0.82001399287656 0.25000000000000 137.327 > 63 64 Ba 0.67998600712344 0.82001399287656 0.75000000000000 137.327 > 63 65 Ba 0.32001399287656 0.17998600712344 0.25000000000000 137.327 > 65 66 Ba 0.32001399287656 0.17998600712344 0.75000000000000 137.327 > 65 67 Ba 0.17998600712344 0.67998600712344 0.25000000000000 137.327 > 67 68 Ba 0.17998600712344 0.67998600712344 0.75000000000000 137.327 > 67 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5773612 0.0000000 0.0000000 0.0000000 2.5773612 0.0000000 0.0000000 0.0000000 2.5724621 -------------------------- Born effective charges -------------------------- 1 F -1.1545152 -0.2209508 0.0000000 -0.2209508 -1.1545152 -0.0000000 -0.0000000 0.0000000 -1.2676042 2 F -1.1545152 0.2209508 0.0000000 0.2209508 -1.1545152 -0.0000000 -0.0000000 0.0000000 -1.2676042 3 F -1.1545152 0.2209508 0.0000000 0.2209508 -1.1545152 -0.0000000 -0.0000000 0.0000000 -1.2676042 4 F -1.1545152 -0.2209508 0.0000000 -0.2209508 -1.1545152 -0.0000000 -0.0000000 0.0000000 -1.2676042 5 F -1.2207310 -0.0645580 -0.0073329 -0.0673511 -1.2065078 0.1006296 0.0209337 0.1007234 -1.1758285 6 F -1.2207310 -0.0645580 0.0073329 -0.0673511 -1.2065078 -0.1006296 -0.0209337 -0.1007234 -1.1758285 7 F -1.2065078 0.0673511 0.1006296 0.0645580 -1.2207310 0.0073329 0.1007234 -0.0209337 -1.1758285 8 F -1.2065078 0.0673511 -0.1006296 0.0645580 -1.2207310 -0.0073329 -0.1007234 0.0209337 -1.1758285 9 F -1.2065078 -0.0673511 -0.1006296 -0.0645580 -1.2207310 0.0073329 -0.1007234 -0.0209337 -1.1758285 10 F -1.2207310 0.0645580 -0.0073329 0.0673511 -1.2065078 -0.1006296 0.0209337 -0.1007234 -1.1758285 11 F -1.2052979 0.1830015 0.0000000 0.1830015 -1.2052979 -0.0000000 -0.0000000 0.0000000 -1.0773663 12 F -1.2052979 -0.1830015 0.0000000 -0.1830015 -1.2052979 -0.0000000 -0.0000000 0.0000000 -1.0773663 13 F -1.2052979 -0.1830015 0.0000000 -0.1830015 -1.2052979 -0.0000000 -0.0000000 0.0000000 -1.0773663 14 F -1.2052979 0.1830015 0.0000000 0.1830015 -1.2052979 -0.0000000 -0.0000000 0.0000000 -1.0773663 15 F -1.2065078 -0.0673511 0.1006296 -0.0645580 -1.2207310 -0.0073329 0.1007234 0.0209337 -1.1758285 16 F -1.2207310 0.0645580 0.0073329 0.0673511 -1.2065078 0.1006296 -0.0209337 0.1007234 -1.1758285 17 F -1.2207310 0.0645580 -0.0073329 0.0673511 -1.2065078 -0.1006296 0.0209337 -0.1007234 -1.1758285 18 F -1.2065078 -0.0673511 -0.1006296 -0.0645580 -1.2207310 0.0073329 -0.1007234 -0.0209337 -1.1758285 19 F -1.2065078 0.0673511 -0.1006296 0.0645580 -1.2207310 -0.0073329 -0.1007234 0.0209337 -1.1758285 20 F -1.2065078 0.0673511 0.1006296 0.0645580 -1.2207310 0.0073329 0.1007234 -0.0209337 -1.1758285 21 F -1.2207310 -0.0645580 0.0073329 -0.0673511 -1.2065078 -0.1006296 -0.0209337 -0.1007234 -1.1758285 22 F -1.2207310 -0.0645580 -0.0073329 -0.0673511 -1.2065078 0.1006296 0.0209337 0.1007234 -1.1758285 23 F -1.2065078 -0.0673511 0.1006296 -0.0645580 -1.2207310 -0.0073329 0.1007234 0.0209337 -1.1758285 24 F -1.2207310 0.0645580 0.0073329 0.0673511 -1.2065078 0.1006296 -0.0209337 0.1007234 -1.1758285 25 In 3.2240465 0.1107901 0.0000000 0.1107901 3.2240465 -0.0000000 -0.0000000 0.0000000 2.9528846 26 In 3.2240465 -0.1107901 0.0000000 -0.1107901 3.2240465 -0.0000000 -0.0000000 0.0000000 2.9528846 27 In 3.2240465 -0.1107901 0.0000000 -0.1107901 3.2240465 -0.0000000 -0.0000000 0.0000000 2.9528846 28 In 3.2240465 0.1107901 0.0000000 0.1107901 3.2240465 -0.0000000 -0.0000000 0.0000000 2.9528846 29 Ba 2.9072962 0.0084752 0.0000000 -0.0084752 2.9072962 -0.0000000 -0.0000000 0.0000000 2.1451690 30 Ba 2.9072962 -0.0084752 0.0000000 0.0084752 2.9072962 -0.0000000 -0.0000000 0.0000000 2.1451690 31 Ba 2.5365961 0.0586649 0.0000000 0.0586649 2.5365961 -0.0000000 -0.0000000 0.0000000 3.0228154 32 Ba 2.5365961 -0.0586649 0.0000000 -0.0586649 2.5365961 -0.0000000 -0.0000000 0.0000000 3.0228154 33 Ba 2.5365961 -0.0586649 0.0000000 -0.0586649 2.5365961 -0.0000000 -0.0000000 0.0000000 3.0228154 34 Ba 2.5365961 0.0586649 0.0000000 0.0586649 2.5365961 -0.0000000 -0.0000000 0.0000000 3.0228154 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 9 ] 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: 0.52, Number of G-points: 297, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.363 ( 0.000 0.000 0.000) 0.000 4.363 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.649 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.564 ( 0.000 0.000 0.000) 0.000 5.661 ( 0.000 0.000 0.000) 0.000 5.840 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 6.128 ( 0.000 0.000 0.000) 0.000 6.128 ( 0.000 0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 6.388 ( 0.000 0.000 0.000) 0.000 6.388 ( 0.000 0.000 0.000) 0.000 6.696 ( 0.000 0.000 0.000) 0.000 6.696 ( 0.000 0.000 0.000) 0.000 6.803 ( 0.000 0.000 0.000) 0.000 6.831 ( 0.000 0.000 0.000) 0.000 7.272 ( 0.000 0.000 0.000) 0.000 7.272 ( 0.000 0.000 0.000) 0.000 7.342 ( 0.000 0.000 0.000) 0.000 7.471 ( 0.000 0.000 0.000) 0.000 7.580 ( 0.000 0.000 0.000) 0.000 7.580 ( 0.000 0.000 0.000) 0.000 7.716 ( 0.000 0.000 0.000) 0.000 7.716 ( 0.000 0.000 0.000) 0.000 7.928 ( 0.000 0.000 0.000) 0.000 8.000 ( 0.000 0.000 0.000) 0.000 8.113 ( 0.000 0.000 0.000) 0.000 8.185 ( 0.000 0.000 0.000) 0.000 8.185 ( 0.000 0.000 0.000) 0.000 8.224 ( 0.000 0.000 0.000) 0.000 8.237 ( 0.000 0.000 0.000) 0.000 8.855 ( 0.000 0.000 0.000) 0.000 8.855 ( 0.000 0.000 0.000) 0.000 8.886 ( 0.000 0.000 0.000) 0.000 9.013 ( 0.000 0.000 0.000) 0.000 9.371 ( 0.000 0.000 0.000) 0.000 9.371 ( 0.000 0.000 0.000) 0.000 9.388 ( 0.000 0.000 0.000) 0.000 9.553 ( 0.000 0.000 0.000) 0.000 9.717 ( 0.000 0.000 0.000) 0.000 9.717 ( 0.000 0.000 0.000) 0.000 9.723 ( 0.000 0.000 0.000) 0.000 9.723 ( 0.000 0.000 0.000) 0.000 9.936 ( 0.000 0.000 0.000) 0.000 10.007 ( 0.000 0.000 0.000) 0.000 10.199 ( 0.000 0.000 0.000) 0.000 11.297 ( 0.000 0.000 0.000) 0.000 11.582 ( 0.000 0.000 0.000) 0.000 11.593 ( 0.000 0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 11.779 ( 0.000 0.000 0.000) 0.000 11.779 ( 0.000 0.000 0.000) 0.000 12.051 ( 0.000 0.000 0.000) 0.000 12.308 ( 0.000 0.000 0.000) 0.000 12.308 ( 0.000 0.000 0.000) 0.000 12.565 ( 0.000 0.000 0.000) 0.000 12.565 ( 0.000 0.000 0.000) 0.000 13.045 ( 0.000 0.000 0.000) 0.000 13.367 ( 0.000 0.000 0.000) 0.000 13.565 ( 0.000 0.000 0.000) 0.000 13.668 ( 0.000 0.000 0.000) 0.000 13.668 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 19.488 0.000 0.000) 19.488 0.425 ( 20.669 0.000 0.000) 20.669 0.857 ( 36.982 0.000 0.000) 36.982 1.413 ( 4.053 0.000 0.000) 4.053 1.684 ( 2.599 0.000 0.000) 2.599 1.786 ( -19.658 0.000 0.000) 19.658 1.805 ( 13.139 0.000 0.000) 13.139 2.215 ( 3.626 0.000 0.000) 3.626 2.233 ( -2.034 0.000 0.000) 2.034 2.240 ( 0.919 0.000 0.000) 0.919 2.272 ( 2.024 0.000 0.000) 2.024 2.344 ( 2.361 0.000 0.000) 2.361 2.431 ( -0.529 0.000 0.000) 0.529 2.531 ( -7.905 0.000 0.000) 7.905 2.602 ( 3.875 0.000 0.000) 3.875 2.807 ( 3.275 0.000 0.000) 3.275 2.827 ( 1.618 0.000 0.000) 1.618 2.858 ( 1.720 0.000 0.000) 1.720 2.916 ( -11.505 0.000 0.000) 11.505 2.982 ( -1.839 0.000 0.000) 1.839 3.044 ( 0.153 0.000 0.000) 0.153 3.101 ( -1.786 0.000 0.000) 1.786 3.169 ( 3.922 0.000 0.000) 3.922 3.313 ( 0.617 0.000 0.000) 0.617 3.417 ( -2.223 0.000 0.000) 2.223 3.543 ( -8.719 0.000 0.000) 8.719 3.611 ( 5.282 0.000 0.000) 5.282 3.804 ( 0.917 0.000 0.000) 0.917 3.821 ( -12.003 0.000 0.000) 12.003 3.876 ( 7.672 0.000 0.000) 7.672 3.920 ( -11.069 0.000 0.000) 11.069 4.268 ( 1.225 0.000 0.000) 1.225 4.315 ( -4.086 0.000 0.000) 4.086 4.329 ( -2.319 0.000 0.000) 2.319 4.401 ( -1.695 0.000 0.000) 1.695 4.588 ( 12.037 0.000 0.000) 12.037 4.655 ( -2.247 0.000 0.000) 2.247 4.665 ( 9.870 0.000 0.000) 9.870 4.694 ( 3.104 0.000 0.000) 3.104 4.709 ( 3.315 0.000 0.000) 3.315 4.803 ( -6.339 0.000 0.000) 6.339 5.137 ( 0.673 0.000 0.000) 0.673 5.181 ( 2.574 0.000 0.000) 2.574 5.584 ( 1.885 0.000 0.000) 1.885 5.613 ( -7.009 0.000 0.000) 7.009 5.810 ( -2.873 0.000 0.000) 2.873 5.859 ( -3.816 0.000 0.000) 3.816 6.226 ( -9.873 0.000 0.000) 9.873 6.269 ( 8.210 0.000 0.000) 8.210 6.345 ( -3.138 0.000 0.000) 3.138 6.359 ( -2.375 0.000 0.000) 2.375 6.579 ( 2.044 0.000 0.000) 2.044 6.801 ( 9.064 0.000 0.000) 9.064 6.815 ( 1.098 0.000 0.000) 1.098 6.853 ( 1.574 0.000 0.000) 1.574 7.275 ( 0.341 0.000 0.000) 0.341 7.304 ( -2.358 0.000 0.000) 2.358 7.315 ( 3.507 0.000 0.000) 3.507 7.408 ( -3.924 0.000 0.000) 3.924 7.470 ( 6.385 0.000 0.000) 6.385 7.650 ( 5.966 0.000 0.000) 5.966 7.673 ( -3.860 0.000 0.000) 3.860 7.782 ( 4.770 0.000 0.000) 4.770 7.961 ( 2.798 0.000 0.000) 2.798 7.989 ( -1.091 0.000 0.000) 1.091 8.082 ( -2.005 0.000 0.000) 2.005 8.091 ( -6.712 0.000 0.000) 6.712 8.109 ( -0.499 0.000 0.000) 0.499 8.210 ( -2.337 0.000 0.000) 2.337 8.236 ( -0.760 0.000 0.000) 0.760 8.784 ( -2.625 0.000 0.000) 2.625 8.808 ( -0.530 0.000 0.000) 0.530 8.975 ( 4.702 0.000 0.000) 4.702 9.040 ( 2.584 0.000 0.000) 2.584 9.285 ( -5.430 0.000 0.000) 5.430 9.327 ( -3.788 0.000 0.000) 3.788 9.394 ( 2.170 0.000 0.000) 2.170 9.516 ( 5.627 0.000 0.000) 5.627 9.551 ( -0.562 0.000 0.000) 0.562 9.711 ( -0.357 0.000 0.000) 0.357 9.716 ( -0.064 0.000 0.000) 0.064 9.762 ( 2.984 0.000 0.000) 2.984 9.918 ( -2.869 0.000 0.000) 2.869 9.986 ( -2.460 0.000 0.000) 2.460 10.013 ( 2.058 0.000 0.000) 2.058 10.207 ( 0.100 0.000 0.000) 0.100 11.323 ( 2.470 0.000 0.000) 2.470 11.563 ( -2.771 0.000 0.000) 2.771 11.578 ( -0.282 0.000 0.000) 0.282 11.595 ( -0.638 0.000 0.000) 0.638 11.803 ( 2.209 0.000 0.000) 2.209 12.023 ( -2.877 0.000 0.000) 2.877 12.122 ( 1.902 0.000 0.000) 1.902 12.309 ( 0.116 0.000 0.000) 0.116 12.309 ( 0.139 0.000 0.000) 0.139 12.482 ( -6.811 0.000 0.000) 6.811 13.102 ( 4.541 0.000 0.000) 4.541 13.354 ( -1.648 0.000 0.000) 1.648 13.420 ( 0.980 0.000 0.000) 0.980 13.548 ( -1.530 0.000 0.000) 1.530 13.676 ( 0.652 0.000 0.000) 0.652 13.679 ( 0.661 0.000 0.000) 0.661 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 18.060 0.000 0.000) 18.060 0.871 ( 21.844 0.000 0.000) 21.844 1.135 ( -10.704 0.000 0.000) 10.704 1.337 ( -22.261 0.000 0.000) 22.261 1.734 ( 26.219 0.000 0.000) 26.219 1.923 ( 18.770 0.000 0.000) 18.770 2.107 ( -4.282 0.000 0.000) 4.282 2.118 ( 6.854 0.000 0.000) 6.854 2.273 ( 1.865 0.000 0.000) 1.865 2.301 ( -0.188 0.000 0.000) 0.188 2.317 ( 4.243 0.000 0.000) 4.243 2.341 ( -2.432 0.000 0.000) 2.432 2.343 ( -11.055 0.000 0.000) 11.055 2.451 ( 3.209 0.000 0.000) 3.209 2.552 ( -5.393 0.000 0.000) 5.393 2.555 ( -19.002 0.000 0.000) 19.002 2.892 ( 4.541 0.000 0.000) 4.541 2.897 ( 1.835 0.000 0.000) 1.835 2.938 ( 6.136 0.000 0.000) 6.136 2.943 ( -1.571 0.000 0.000) 1.571 3.014 ( -4.421 0.000 0.000) 4.421 3.043 ( -3.830 0.000 0.000) 3.830 3.261 ( 4.575 0.000 0.000) 4.575 3.352 ( -3.902 0.000 0.000) 3.902 3.378 ( 5.109 0.000 0.000) 5.109 3.421 ( -0.001 0.000 0.000) 0.001 3.601 ( -8.095 0.000 0.000) 8.095 3.654 ( -11.992 0.000 0.000) 11.992 3.736 ( 5.514 0.000 0.000) 5.514 3.808 ( -1.167 0.000 0.000) 1.167 4.076 ( 9.588 0.000 0.000) 9.588 4.216 ( -4.963 0.000 0.000) 4.963 4.298 ( 2.194 0.000 0.000) 2.194 4.315 ( 2.688 0.000 0.000) 2.688 4.355 ( -2.789 0.000 0.000) 2.789 4.485 ( -11.268 0.000 0.000) 11.268 4.725 ( 3.273 0.000 0.000) 3.273 4.745 ( 1.207 0.000 0.000) 1.207 4.763 ( 1.287 0.000 0.000) 1.287 4.764 ( 0.583 0.000 0.000) 0.583 5.000 ( 17.799 0.000 0.000) 17.799 5.165 ( 1.961 0.000 0.000) 1.961 5.200 ( -0.764 0.000 0.000) 0.764 5.355 ( -15.592 0.000 0.000) 15.592 5.642 ( 3.599 0.000 0.000) 3.599 5.729 ( -4.425 0.000 0.000) 4.425 5.887 ( 4.810 0.000 0.000) 4.810 6.029 ( -8.421 0.000 0.000) 8.421 6.296 ( -0.963 0.000 0.000) 0.963 6.309 ( -1.918 0.000 0.000) 1.918 6.432 ( 7.198 0.000 0.000) 7.198 6.555 ( -3.998 0.000 0.000) 3.998 6.845 ( 1.612 0.000 0.000) 1.612 6.870 ( -0.341 0.000 0.000) 0.341 7.024 ( 11.007 0.000 0.000) 11.007 7.217 ( -6.676 0.000 0.000) 6.676 7.288 ( 0.887 0.000 0.000) 0.887 7.319 ( -2.198 0.000 0.000) 2.198 7.437 ( 5.730 0.000 0.000) 5.730 7.566 ( -6.035 0.000 0.000) 6.035 7.632 ( 8.581 0.000 0.000) 8.581 7.757 ( 0.476 0.000 0.000) 0.476 7.879 ( 4.148 0.000 0.000) 4.148 7.950 ( -2.641 0.000 0.000) 2.641 7.963 ( -2.261 0.000 0.000) 2.261 8.022 ( -4.011 0.000 0.000) 4.011 8.029 ( 3.277 0.000 0.000) 3.277 8.085 ( -1.916 0.000 0.000) 1.916 8.168 ( -0.601 0.000 0.000) 0.601 8.195 ( -2.473 0.000 0.000) 2.473 8.765 ( 0.568 0.000 0.000) 0.568 8.789 ( -1.276 0.000 0.000) 1.276 9.072 ( 4.658 0.000 0.000) 4.658 9.119 ( 4.739 0.000 0.000) 4.739 9.174 ( -5.084 0.000 0.000) 5.084 9.228 ( -5.318 0.000 0.000) 5.318 9.454 ( 3.239 0.000 0.000) 3.239 9.518 ( -2.550 0.000 0.000) 2.550 9.643 ( 6.445 0.000 0.000) 6.445 9.709 ( 0.132 0.000 0.000) 0.132 9.713 ( -0.222 0.000 0.000) 0.222 9.772 ( -4.599 0.000 0.000) 4.599 9.872 ( 1.510 0.000 0.000) 1.510 9.928 ( -2.893 0.000 0.000) 2.893 10.093 ( 4.783 0.000 0.000) 4.783 10.180 ( -2.893 0.000 0.000) 2.893 11.395 ( 4.125 0.000 0.000) 4.125 11.486 ( -4.305 0.000 0.000) 4.305 11.575 ( 0.034 0.000 0.000) 0.034 11.581 ( -0.569 0.000 0.000) 0.569 11.864 ( 3.492 0.000 0.000) 3.492 11.945 ( -4.059 0.000 0.000) 4.059 12.194 ( 4.916 0.000 0.000) 4.916 12.311 ( 0.090 0.000 0.000) 0.090 12.312 ( 0.062 0.000 0.000) 0.062 12.325 ( -7.367 0.000 0.000) 7.367 13.205 ( 4.837 0.000 0.000) 4.837 13.296 ( -3.693 0.000 0.000) 3.693 13.456 ( 2.230 0.000 0.000) 2.230 13.506 ( -2.362 0.000 0.000) 2.362 13.689 ( 0.440 0.000 0.000) 0.440 13.691 ( 0.332 0.000 0.000) 0.332 ======================= Grid point 6 (4/30) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 14.641 14.641 0.000) 20.705 0.718 ( 16.864 16.864 0.000) 23.849 1.138 ( 24.878 24.878 0.000) 35.182 1.464 ( 3.898 3.898 0.000) 5.513 1.734 ( 4.082 4.082 0.000) 5.772 1.770 ( -7.691 -7.691 0.000) 10.876 1.839 ( 4.836 4.836 0.000) 6.838 1.930 ( -8.744 -8.744 0.000) 12.366 2.130 ( -5.496 -5.496 0.000) 7.773 2.284 ( 6.204 6.204 0.000) 8.773 2.324 ( -7.237 -7.237 0.000) 10.235 2.436 ( 4.954 4.954 0.000) 7.006 2.478 ( -5.304 -5.304 0.000) 7.502 2.500 ( 6.588 6.588 0.000) 9.316 2.649 ( 2.189 2.189 0.000) 3.096 2.813 ( -7.439 -7.439 0.000) 10.520 2.850 ( 0.484 0.484 0.000) 0.684 2.865 ( 4.295 4.295 0.000) 6.074 2.881 ( 1.159 1.159 0.000) 1.639 2.977 ( -0.655 -0.655 0.000) 0.927 3.054 ( 0.248 0.248 0.000) 0.351 3.127 ( 0.289 0.289 0.000) 0.409 3.170 ( 1.653 1.653 0.000) 2.338 3.203 ( -4.808 -4.808 0.000) 6.799 3.395 ( -2.113 -2.113 0.000) 2.989 3.513 ( -6.071 -6.071 0.000) 8.586 3.673 ( 5.432 5.432 0.000) 7.681 3.679 ( -6.876 -6.876 0.000) 9.724 3.876 ( -6.673 -6.673 0.000) 9.437 3.880 ( 3.925 3.925 0.000) 5.551 3.892 ( 4.337 4.337 0.000) 6.133 4.201 ( -3.052 -3.052 0.000) 4.317 4.246 ( -3.352 -3.352 0.000) 4.740 4.292 ( -4.900 -4.900 0.000) 6.930 4.360 ( -0.376 -0.376 0.000) 0.532 4.671 ( 0.576 0.576 0.000) 0.815 4.698 ( -7.760 -7.760 0.000) 10.974 4.719 ( 0.970 0.970 0.000) 1.371 4.724 ( 6.127 6.127 0.000) 8.664 4.777 ( 11.362 11.362 0.000) 16.069 4.833 ( 5.965 5.965 0.000) 8.435 5.148 ( -0.209 -0.209 0.000) 0.295 5.162 ( -0.998 -0.998 0.000) 1.412 5.525 ( -8.079 -8.079 0.000) 11.425 5.611 ( 2.387 2.387 0.000) 3.375 5.793 ( -1.629 -1.629 0.000) 2.303 5.844 ( 0.401 0.401 0.000) 0.568 6.166 ( -6.098 -6.098 0.000) 8.624 6.303 ( 5.269 5.269 0.000) 7.451 6.305 ( -2.089 -2.089 0.000) 2.954 6.358 ( -1.136 -1.136 0.000) 1.606 6.718 ( 5.592 5.592 0.000) 7.908 6.784 ( 2.884 2.884 0.000) 4.079 6.820 ( 0.659 0.659 0.000) 0.931 6.865 ( 0.729 0.729 0.000) 1.030 7.247 ( -1.370 -1.370 0.000) 1.937 7.323 ( -3.080 -3.080 0.000) 4.355 7.343 ( -0.920 -0.920 0.000) 1.300 7.406 ( 3.633 3.633 0.000) 5.138 7.455 ( 3.464 3.464 0.000) 4.899 7.722 ( 0.520 0.520 0.000) 0.735 7.726 ( 4.689 4.689 0.000) 6.632 7.760 ( 0.923 0.923 0.000) 1.306 7.976 ( -1.380 -1.380 0.000) 1.951 7.991 ( 2.590 2.590 0.000) 3.663 8.010 ( -2.932 -2.932 0.000) 4.146 8.048 ( -2.028 -2.028 0.000) 2.867 8.110 ( -0.071 -0.071 0.000) 0.100 8.215 ( -2.549 -2.549 0.000) 3.605 8.297 ( 0.739 0.739 0.000) 1.045 8.697 ( -1.300 -1.300 0.000) 1.838 8.853 ( -0.459 -0.459 0.000) 0.649 8.986 ( 1.695 1.695 0.000) 2.398 9.067 ( 2.568 2.568 0.000) 3.632 9.238 ( -4.095 -4.095 0.000) 5.791 9.331 ( -1.389 -1.389 0.000) 1.964 9.375 ( 0.105 0.105 0.000) 0.149 9.540 ( -1.253 -1.253 0.000) 1.773 9.582 ( 4.402 4.402 0.000) 6.226 9.710 ( -0.112 -0.112 0.000) 0.158 9.714 ( -0.590 -0.590 0.000) 0.834 9.714 ( -0.076 -0.076 0.000) 0.107 9.889 ( -1.736 -1.736 0.000) 2.455 9.943 ( 0.507 0.507 0.000) 0.718 10.130 ( 2.104 2.104 0.000) 2.976 10.224 ( 0.824 0.824 0.000) 1.166 11.345 ( 2.031 2.031 0.000) 2.873 11.539 ( -2.191 -2.191 0.000) 3.098 11.584 ( -0.100 -0.100 0.000) 0.142 11.592 ( -0.234 -0.234 0.000) 0.331 11.781 ( 0.133 0.133 0.000) 0.188 12.005 ( -4.216 -4.216 0.000) 5.962 12.108 ( 2.391 2.391 0.000) 3.381 12.308 ( 0.022 0.022 0.000) 0.031 12.312 ( 0.092 0.092 0.000) 0.130 12.430 ( -4.926 -4.926 0.000) 6.967 13.138 ( 3.005 3.005 0.000) 4.250 13.331 ( -1.922 -1.922 0.000) 2.719 13.425 ( 0.781 0.781 0.000) 1.105 13.535 ( -1.321 -1.321 0.000) 1.868 13.679 ( 0.474 0.474 0.000) 0.670 13.688 ( 0.574 0.574 0.000) 0.812 ======================= Grid point 7 (5/30) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 19.530 9.015 0.000) 21.510 1.041 ( 14.675 17.138 0.000) 22.562 1.318 ( -10.093 14.798 0.000) 17.913 1.398 ( -20.796 5.712 0.000) 21.566 1.768 ( 19.823 2.896 0.000) 20.034 1.929 ( 18.167 0.945 0.000) 18.192 1.979 ( 6.718 -17.480 0.000) 18.726 2.002 ( -5.990 -6.581 0.000) 8.898 2.045 ( 10.588 -3.409 0.000) 11.123 2.147 ( -8.803 -13.122 0.000) 15.802 2.316 ( -9.424 -2.418 0.000) 9.730 2.431 ( -5.202 5.384 0.000) 7.486 2.443 ( -2.304 6.214 0.000) 6.628 2.548 ( -7.344 1.330 0.000) 7.464 2.599 ( 3.403 7.466 0.000) 8.205 2.651 ( -1.536 5.028 0.000) 5.257 2.862 ( 1.152 0.226 0.000) 1.174 2.907 ( -2.590 0.659 0.000) 2.672 2.965 ( 3.744 2.071 0.000) 4.278 2.983 ( 5.714 3.986 0.000) 6.967 3.044 ( -2.162 0.499 0.000) 2.219 3.082 ( -3.620 3.267 0.000) 4.877 3.239 ( 6.137 -10.787 0.000) 12.410 3.246 ( 4.315 -1.377 0.000) 4.529 3.332 ( -3.727 -1.835 0.000) 4.155 3.368 ( -5.688 -7.040 0.000) 9.051 3.555 ( -3.166 -1.069 0.000) 3.342 3.658 ( -11.022 -0.456 0.000) 11.032 3.803 ( 5.906 6.027 0.000) 8.438 3.885 ( -1.557 6.995 0.000) 7.167 4.085 ( 9.611 0.658 0.000) 9.634 4.193 ( 1.298 -7.986 0.000) 8.090 4.194 ( -1.841 -1.377 0.000) 2.299 4.229 ( -1.886 -8.966 0.000) 9.162 4.330 ( -0.137 0.360 0.000) 0.385 4.467 ( -11.271 -2.527 0.000) 11.551 4.723 ( 2.056 -2.682 0.000) 3.379 4.741 ( 0.494 -1.546 0.000) 1.623 4.840 ( 4.230 8.347 0.000) 9.358 4.883 ( 0.236 9.396 0.000) 9.399 5.046 ( 12.801 3.290 0.000) 13.218 5.128 ( -0.240 -3.239 0.000) 3.248 5.145 ( -1.253 -4.425 0.000) 4.599 5.308 ( -11.879 -3.880 0.000) 12.497 5.672 ( 3.258 2.395 0.000) 4.044 5.741 ( -3.132 0.822 0.000) 3.238 5.893 ( 4.220 0.083 0.000) 4.221 6.015 ( -7.147 -2.230 0.000) 7.487 6.286 ( 0.500 -0.232 0.000) 0.551 6.319 ( -2.183 0.319 0.000) 2.206 6.467 ( 9.049 4.865 0.000) 10.274 6.644 ( -7.149 8.511 0.000) 11.115 6.844 ( 1.459 -0.020 0.000) 1.459 6.869 ( -0.596 -0.138 0.000) 0.612 7.010 ( 12.330 -2.522 0.000) 12.585 7.230 ( -0.041 -3.606 0.000) 3.606 7.236 ( -8.421 -0.177 0.000) 8.423 7.254 ( -2.387 -4.463 0.000) 5.062 7.517 ( 6.000 5.792 0.000) 8.339 7.600 ( 8.365 -0.522 0.000) 8.381 7.641 ( -5.504 5.597 0.000) 7.850 7.752 ( -4.212 -0.531 0.000) 4.245 7.848 ( 4.532 -2.846 0.000) 5.351 7.929 ( -3.085 -2.059 0.000) 3.709 7.975 ( 2.329 -0.649 0.000) 2.417 8.052 ( 2.827 1.923 0.000) 3.419 8.059 ( -1.318 2.744 0.000) 3.045 8.097 ( -1.345 0.917 0.000) 1.628 8.149 ( 0.202 -2.358 0.000) 2.366 8.237 ( -4.863 4.962 0.000) 6.947 8.733 ( 3.411 -1.450 0.000) 3.707 8.807 ( -3.263 0.452 0.000) 3.294 9.048 ( 3.859 -1.858 0.000) 4.283 9.140 ( -4.779 -2.994 0.000) 5.640 9.145 ( 4.655 2.451 0.000) 5.260 9.251 ( -5.022 2.012 0.000) 5.410 9.424 ( 3.319 -2.670 0.000) 4.260 9.494 ( -3.022 -2.279 0.000) 3.786 9.662 ( 3.372 1.112 0.000) 3.550 9.710 ( 0.114 0.105 0.000) 0.155 9.713 ( -0.114 -0.013 0.000) 0.115 9.717 ( -1.186 -3.239 0.000) 3.449 9.885 ( 2.018 1.576 0.000) 2.561 9.939 ( -1.796 1.683 0.000) 2.461 10.158 ( 2.028 3.360 0.000) 3.924 10.211 ( -2.097 1.951 0.000) 2.864 11.404 ( 3.365 0.832 0.000) 3.466 11.478 ( -3.463 -0.770 0.000) 3.547 11.579 ( -0.094 0.158 0.000) 0.184 11.583 ( -0.449 0.388 0.000) 0.594 11.823 ( 3.284 -2.895 0.000) 4.378 11.906 ( -4.520 -3.530 0.000) 5.735 12.188 ( 4.794 0.087 0.000) 4.795 12.305 ( -6.221 -1.938 0.000) 6.516 12.310 ( 0.129 -0.076 0.000) 0.150 12.312 ( -0.060 -0.033 0.000) 0.068 13.210 ( 3.533 0.502 0.000) 3.569 13.279 ( -2.964 -1.330 0.000) 3.249 13.453 ( 1.832 -0.139 0.000) 1.837 13.497 ( -2.140 -0.877 0.000) 2.313 13.692 ( 0.552 0.328 0.000) 0.643 13.696 ( 0.136 0.414 0.000) 0.436 ======================= Grid point 12 (6/30) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 14.847 14.847 0.000) 20.996 1.364 ( 12.275 12.275 0.000) 17.360 1.521 ( -3.440 -3.440 0.000) 4.865 1.528 ( -0.804 -0.804 0.000) 1.137 1.653 ( -3.715 -3.715 0.000) 5.254 1.856 ( 5.078 5.078 0.000) 7.182 1.858 ( -13.500 -13.500 0.000) 19.092 1.901 ( -1.212 -1.212 0.000) 1.714 1.978 ( 4.727 4.727 0.000) 6.685 2.126 ( 11.129 11.129 0.000) 15.738 2.188 ( -9.017 -9.017 0.000) 12.752 2.377 ( -8.502 -8.502 0.000) 12.023 2.595 ( 4.482 4.482 0.000) 6.339 2.612 ( 2.240 2.240 0.000) 3.168 2.702 ( 2.625 2.625 0.000) 3.713 2.717 ( 1.176 1.176 0.000) 1.663 2.900 ( 3.380 3.380 0.000) 4.780 2.973 ( 1.232 1.232 0.000) 1.742 3.000 ( 1.807 1.807 0.000) 2.556 3.040 ( -1.021 -1.021 0.000) 1.444 3.051 ( -1.201 -1.201 0.000) 1.699 3.079 ( 4.439 4.439 0.000) 6.278 3.138 ( 0.169 0.169 0.000) 0.239 3.187 ( -8.493 -8.493 0.000) 12.011 3.223 ( 0.710 0.710 0.000) 1.004 3.278 ( -3.143 -3.143 0.000) 4.445 3.532 ( -1.090 -1.090 0.000) 1.542 3.588 ( -5.667 -5.667 0.000) 8.014 3.955 ( 7.294 7.294 0.000) 10.315 4.055 ( 1.706 1.706 0.000) 2.413 4.069 ( -2.310 -2.310 0.000) 3.266 4.085 ( -3.739 -3.739 0.000) 5.287 4.095 ( 5.839 5.839 0.000) 8.257 4.190 ( 1.005 1.005 0.000) 1.421 4.297 ( -3.138 -3.138 0.000) 4.438 4.344 ( -8.312 -8.312 0.000) 11.755 4.706 ( 0.929 0.929 0.000) 1.314 4.722 ( -0.334 -0.334 0.000) 0.473 4.991 ( 4.870 4.870 0.000) 6.887 5.020 ( 2.417 2.417 0.000) 3.418 5.053 ( -2.584 -2.584 0.000) 3.655 5.060 ( -2.945 -2.945 0.000) 4.165 5.122 ( 4.296 4.296 0.000) 6.075 5.216 ( -4.548 -4.548 0.000) 6.432 5.721 ( 1.929 1.929 0.000) 2.729 5.747 ( -0.485 -0.485 0.000) 0.686 5.894 ( 0.710 0.710 0.000) 1.004 5.942 ( -3.708 -3.708 0.000) 5.243 6.295 ( 0.912 0.912 0.000) 1.289 6.315 ( -0.728 -0.728 0.000) 1.029 6.649 ( 11.299 11.299 0.000) 15.979 6.849 ( 0.546 0.546 0.000) 0.772 6.862 ( -0.527 -0.527 0.000) 0.745 6.869 ( 0.999 0.999 0.000) 1.413 6.895 ( 2.403 2.403 0.000) 3.398 7.133 ( -9.586 -9.586 0.000) 13.557 7.173 ( -1.483 -1.483 0.000) 2.097 7.179 ( -2.140 -2.140 0.000) 3.027 7.645 ( 6.086 6.086 0.000) 8.606 7.666 ( 6.031 6.031 0.000) 8.529 7.754 ( 0.636 0.636 0.000) 0.900 7.763 ( -0.423 -0.423 0.000) 0.599 7.772 ( -0.091 -0.091 0.000) 0.129 7.865 ( -4.033 -4.033 0.000) 5.703 7.915 ( -1.290 -1.290 0.000) 1.824 7.999 ( -6.422 -6.422 0.000) 9.082 8.093 ( 1.634 1.634 0.000) 2.310 8.111 ( 0.051 0.051 0.000) 0.073 8.228 ( 6.340 6.340 0.000) 8.967 8.305 ( -0.084 -0.084 0.000) 0.118 8.735 ( 1.886 1.886 0.000) 2.668 8.789 ( -2.274 -2.274 0.000) 3.216 9.026 ( 0.427 0.427 0.000) 0.604 9.068 ( -3.244 -3.244 0.000) 4.588 9.217 ( 4.098 4.098 0.000) 5.795 9.285 ( -0.623 -0.623 0.000) 0.881 9.373 ( -0.157 -0.157 0.000) 0.222 9.428 ( -3.650 -3.650 0.000) 5.162 9.669 ( -0.125 -0.125 0.000) 0.177 9.675 ( -0.865 -0.865 0.000) 1.223 9.712 ( 0.093 0.093 0.000) 0.131 9.713 ( 0.008 0.008 0.000) 0.012 9.944 ( 3.311 3.311 0.000) 4.682 9.977 ( 0.755 0.755 0.000) 1.068 10.196 ( 0.988 0.988 0.000) 1.397 10.222 ( -0.981 -0.981 0.000) 1.388 11.427 ( 1.325 1.325 0.000) 1.874 11.455 ( -1.287 -1.287 0.000) 1.821 11.583 ( 0.360 0.360 0.000) 0.510 11.590 ( -0.036 -0.036 0.000) 0.051 11.788 ( 0.123 0.123 0.000) 0.173 11.827 ( -3.276 -3.276 0.000) 4.633 12.207 ( 1.667 1.667 0.000) 2.358 12.254 ( -2.619 -2.619 0.000) 3.704 12.309 ( 0.025 0.025 0.000) 0.035 12.311 ( -0.091 -0.091 0.000) 0.129 13.226 ( 0.985 0.985 0.000) 1.393 13.250 ( -1.316 -1.316 0.000) 1.861 13.455 ( 0.450 0.450 0.000) 0.637 13.473 ( -1.162 -1.162 0.000) 1.644 13.701 ( 0.404 0.404 0.000) 0.571 13.704 ( 0.160 0.160 0.000) 0.226 ======================= Grid point 25 (7/30) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 0.000 0.000 19.734) 19.734 0.399 ( 0.000 0.000 19.734) 19.734 0.897 ( 0.000 0.000 44.569) 44.569 1.414 ( 0.000 0.000 7.223) 7.223 1.631 ( 0.000 0.000 -2.044) 2.044 1.631 ( -0.000 0.000 -2.044) 2.044 2.053 ( 0.000 0.000 0.117) 0.117 2.170 ( -0.000 -0.000 -4.359) 4.359 2.170 ( -0.000 -0.000 -4.359) 4.359 2.206 ( 0.000 0.000 2.624) 2.624 2.328 ( 0.000 0.000 4.171) 4.171 2.328 ( 0.000 0.000 4.171) 4.171 2.463 ( 0.000 0.000 -0.699) 0.699 2.493 ( 0.000 0.000 5.125) 5.125 2.576 ( 0.000 0.000 -5.112) 5.112 2.677 ( 0.000 0.000 -6.114) 6.114 2.677 ( -0.000 0.000 -6.114) 6.114 2.813 ( 0.000 0.000 -3.895) 3.895 2.934 ( 0.000 0.000 -5.996) 5.996 2.934 ( -0.000 0.000 -5.996) 5.996 3.004 ( -0.000 -0.000 -3.867) 3.867 3.080 ( -0.000 0.000 4.684) 4.684 3.250 ( 0.000 0.000 11.186) 11.186 3.250 ( 0.000 -0.000 11.186) 11.186 3.361 ( 0.000 0.000 5.261) 5.261 3.631 ( 0.000 0.000 7.541) 7.541 3.876 ( 0.000 0.000 7.995) 7.995 3.876 ( 0.000 0.000 7.995) 7.995 4.062 ( 0.000 0.000 1.674) 1.674 4.062 ( 0.000 0.000 1.674) 1.674 4.151 ( 0.000 0.000 -1.512) 1.512 4.347 ( -0.000 -0.000 -1.210) 1.210 4.347 ( 0.000 -0.000 -1.210) 1.210 4.450 ( 0.000 0.000 1.983) 1.983 4.450 ( 0.000 0.000 1.983) 1.983 4.501 ( 0.000 0.000 -4.375) 4.375 4.579 ( 0.000 0.000 -2.068) 2.068 4.645 ( -0.000 0.000 -0.315) 0.315 4.726 ( 0.000 0.000 5.914) 5.914 4.777 ( -0.000 -0.000 11.339) 11.339 4.999 ( -0.000 0.000 5.368) 5.368 5.191 ( -0.000 -0.000 5.870) 5.870 5.191 ( 0.000 0.000 5.870) 5.870 5.638 ( 0.000 0.000 -2.122) 2.122 5.680 ( 0.000 0.000 11.381) 11.381 5.959 ( 0.000 0.000 -2.451) 2.451 6.107 ( 0.000 0.000 -1.834) 1.834 6.107 ( 0.000 0.000 -1.834) 1.834 6.336 ( -0.000 0.000 6.866) 6.866 6.382 ( 0.000 0.000 1.965) 1.965 6.432 ( 0.000 0.000 4.060) 4.060 6.432 ( 0.000 0.000 4.060) 4.060 6.617 ( 0.000 0.000 -6.763) 6.763 6.617 ( 0.000 0.000 -6.763) 6.763 6.814 ( 0.000 0.000 -1.696) 1.696 6.879 ( -0.000 0.000 7.291) 7.291 7.301 ( 0.000 0.000 -3.862) 3.862 7.324 ( 0.000 0.000 3.455) 3.455 7.324 ( -0.000 -0.000 3.455) 3.455 7.550 ( -0.000 -0.000 -1.542) 1.542 7.550 ( -0.000 0.000 -1.542) 1.542 7.570 ( -0.000 -0.000 2.489) 2.489 7.738 ( 0.000 0.000 1.051) 1.051 7.738 ( -0.000 -0.000 1.051) 1.051 7.863 ( 0.000 0.000 -10.126) 10.126 7.994 ( 0.000 0.000 6.013) 6.013 8.194 ( 0.000 0.000 1.031) 1.031 8.194 ( 0.000 0.000 1.031) 1.031 8.232 ( -0.000 0.000 -0.477) 0.477 8.358 ( 0.000 0.000 9.746) 9.746 8.832 ( 0.000 0.000 -1.676) 1.676 8.832 ( 0.000 0.000 -1.676) 1.676 8.894 ( -0.000 0.000 0.988) 0.988 9.128 ( 0.000 0.000 11.209) 11.209 9.337 ( 0.000 0.000 -4.758) 4.758 9.412 ( -0.000 0.000 3.411) 3.411 9.497 ( 0.000 0.000 10.500) 10.500 9.497 ( 0.000 0.000 10.500) 10.500 9.538 ( -0.000 -0.000 -6.837) 6.837 9.538 ( -0.000 0.000 -6.837) 6.837 9.664 ( -0.000 0.000 9.551) 9.551 9.882 ( -0.000 0.000 -11.198) 11.198 9.897 ( -0.000 -0.000 -2.417) 2.417 9.929 ( -0.000 -0.000 11.106) 11.106 9.929 ( 0.000 0.000 11.106) 11.106 10.182 ( 0.000 0.000 -1.669) 1.669 11.343 ( 0.000 0.000 1.590) 1.590 11.573 ( 0.000 0.000 -2.940) 2.940 11.617 ( 0.000 0.000 5.299) 5.299 11.740 ( 0.000 0.000 -3.622) 3.622 11.740 ( -0.000 -0.000 -3.622) 3.622 11.993 ( 0.000 0.000 -5.896) 5.896 12.350 ( 0.000 -0.000 3.301) 3.301 12.350 ( 0.000 0.000 3.301) 3.301 12.500 ( 0.000 0.000 -5.997) 5.997 12.500 ( 0.000 0.000 -5.997) 5.997 12.955 ( 0.000 0.000 -9.019) 9.019 13.227 ( -0.000 0.000 -5.473) 5.473 13.441 ( 0.000 0.000 4.476) 4.476 13.531 ( 0.000 0.000 -3.262) 3.262 13.645 ( 0.000 -0.000 -2.267) 2.267 13.645 ( 0.000 0.000 -2.267) 2.267 ======================= Grid point 26 (8/30) ======================= q-point: ( 0.20 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 13.528 0.000 13.219) 18.915 0.649 ( 15.770 0.000 14.751) 21.594 1.175 ( 20.421 0.000 28.156) 34.782 1.460 ( 4.013 0.000 5.251) 6.609 1.677 ( 5.551 0.000 0.049) 5.552 1.746 ( 0.897 0.000 -2.285) 2.454 1.851 ( -5.435 0.000 2.586) 6.019 2.198 ( -4.490 0.000 -3.230) 5.531 2.222 ( 3.808 0.000 -2.195) 4.395 2.234 ( 2.335 0.000 -0.804) 2.470 2.246 ( 1.667 0.000 -0.092) 1.669 2.367 ( 1.809 0.000 3.256) 3.725 2.462 ( -1.606 0.000 2.083) 2.630 2.504 ( -4.732 0.000 -2.327) 5.273 2.578 ( -0.016 0.000 -2.832) 2.832 2.724 ( 5.756 0.000 -4.619) 7.381 2.763 ( 4.383 0.000 -5.769) 7.246 2.842 ( 1.181 0.000 -1.990) 2.314 2.924 ( -1.235 0.000 -2.400) 2.699 2.994 ( -6.712 0.000 4.228) 7.933 3.005 ( 0.621 0.000 -4.043) 4.091 3.088 ( 7.878 0.000 -11.689) 14.096 3.237 ( -1.127 0.000 10.904) 10.962 3.257 ( 0.753 0.000 7.515) 7.553 3.350 ( 0.014 0.000 5.542) 5.542 3.692 ( 5.320 0.000 7.748) 9.399 3.748 ( -15.998 0.000 0.367) 16.002 3.862 ( -3.490 0.000 8.324) 9.027 3.915 ( -5.798 0.000 3.189) 6.617 3.974 ( 1.614 0.000 5.856) 6.074 4.073 ( -20.831 0.000 14.584) 25.429 4.248 ( -0.622 0.000 -0.744) 0.970 4.339 ( -0.410 0.000 0.063) 0.414 4.365 ( -1.832 0.000 3.632) 4.068 4.403 ( -2.957 0.000 1.247) 3.209 4.546 ( 9.376 0.000 -3.576) 10.035 4.631 ( 10.992 0.000 -2.630) 11.302 4.681 ( 2.280 0.000 -0.773) 2.408 4.765 ( -3.577 0.000 10.184) 10.794 4.783 ( 4.275 0.000 6.493) 7.775 4.885 ( -4.886 0.000 7.140) 8.652 5.194 ( 0.388 0.000 5.638) 5.651 5.241 ( 2.499 0.000 5.868) 6.378 5.583 ( -7.518 0.000 -2.747) 8.004 5.698 ( 1.733 0.000 11.151) 11.285 5.835 ( -3.734 0.000 -2.381) 4.429 5.926 ( -4.683 0.000 9.621) 10.700 6.186 ( -10.121 0.000 -2.797) 10.500 6.246 ( 7.864 0.000 -1.936) 8.099 6.380 ( -2.407 0.000 2.659) 3.587 6.405 ( -2.236 0.000 4.167) 4.729 6.548 ( 2.060 0.000 -1.965) 2.847 6.720 ( 8.818 0.000 -6.757) 11.110 6.850 ( 2.881 0.000 -0.541) 2.931 6.889 ( 0.919 0.000 7.029) 7.088 7.125 ( 11.164 0.000 -15.579) 19.166 7.322 ( 2.681 0.000 -2.710) 3.812 7.336 ( 0.941 0.000 4.347) 4.448 7.371 ( 5.167 0.000 -0.185) 5.171 7.492 ( -1.741 0.000 3.499) 3.908 7.605 ( 4.403 0.000 -2.321) 4.978 7.698 ( -2.980 0.000 0.335) 2.999 7.765 ( 7.302 0.000 -8.635) 11.308 7.801 ( 9.095 0.000 -3.457) 9.730 7.841 ( -2.520 0.000 -9.866) 10.183 8.014 ( 1.546 0.000 4.911) 5.149 8.135 ( -2.317 0.000 3.639) 4.314 8.151 ( -3.426 0.000 2.468) 4.222 8.249 ( -1.078 0.000 -0.533) 1.203 8.334 ( -2.470 0.000 8.263) 8.624 8.785 ( -2.110 0.000 0.350) 2.139 8.812 ( -1.153 0.000 -0.502) 1.257 8.952 ( 3.694 0.000 -1.498) 3.986 9.156 ( 2.562 0.000 11.147) 11.438 9.260 ( -6.190 0.000 -0.733) 6.233 9.451 ( 5.754 0.000 -4.923) 7.573 9.451 ( -4.155 0.000 11.797) 12.507 9.514 ( 1.473 0.000 11.396) 11.491 9.579 ( 3.341 0.000 -6.615) 7.411 9.668 ( 0.258 0.000 9.396) 9.400 9.699 ( 6.873 0.000 -9.986) 12.123 9.841 ( -4.254 0.000 -6.873) 8.083 9.903 ( 0.829 0.000 0.349) 0.900 9.927 ( -0.170 0.000 9.553) 9.555 9.956 ( 2.858 0.000 4.156) 5.044 10.178 ( -0.663 0.000 -1.812) 1.929 11.360 ( 1.537 0.000 0.660) 1.672 11.521 ( -3.516 0.000 -3.032) 4.643 11.616 ( 0.083 0.000 4.824) 4.824 11.723 ( -1.925 0.000 0.096) 1.927 11.772 ( 2.883 0.000 -2.160) 3.602 12.022 ( 2.602 0.000 -5.354) 5.953 12.195 ( -11.558 0.000 7.494) 13.775 12.355 ( 0.372 0.000 3.052) 3.075 12.414 ( -1.837 0.000 6.414) 6.672 12.420 ( -6.529 0.000 -5.166) 8.325 13.007 ( 4.168 0.000 -9.443) 10.322 13.262 ( 0.129 0.000 -9.469) 9.470 13.366 ( -2.049 0.000 0.285) 2.069 13.513 ( -1.737 0.000 -3.466) 3.877 13.654 ( 0.730 0.000 -2.149) 2.270 13.655 ( 0.803 0.000 -2.161) 2.305 ======================= Grid point 27 (9/30) ======================= q-point: ( 0.40 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 15.479 0.000 7.148) 17.049 0.988 ( 15.632 0.000 9.664) 18.378 1.214 ( -9.571 0.000 7.293) 12.033 1.408 ( -19.022 0.000 6.449) 20.086 1.781 ( 16.549 0.000 1.914) 16.659 1.983 ( 23.657 0.000 9.035) 25.323 2.046 ( -8.759 0.000 -5.595) 10.393 2.095 ( 11.995 0.000 -1.719) 12.118 2.267 ( -0.809 0.000 -3.771) 3.856 2.296 ( 2.147 0.000 1.120) 2.422 2.324 ( 5.822 0.000 0.048) 5.822 2.346 ( -2.732 0.000 1.855) 3.302 2.381 ( -7.466 0.000 3.061) 8.069 2.469 ( 1.782 0.000 0.998) 2.043 2.507 ( -6.515 0.000 -3.421) 7.359 2.598 ( -16.342 0.000 3.348) 16.681 2.833 ( 2.274 0.000 -3.676) 4.323 2.862 ( 0.716 0.000 -2.514) 2.613 2.891 ( 2.735 0.000 -0.008) 2.735 2.987 ( -3.660 0.000 -2.451) 4.405 3.035 ( 6.481 0.000 3.206) 7.231 3.144 ( -2.405 0.000 3.066) 3.896 3.233 ( 1.897 0.000 -0.908) 2.103 3.270 ( -0.218 0.000 0.766) 0.797 3.405 ( 5.864 0.000 3.511) 6.835 3.535 ( -3.214 0.000 -1.709) 3.640 3.625 ( -12.139 0.000 9.002) 15.113 3.666 ( -11.168 0.000 2.488) 11.441 3.823 ( 5.666 0.000 8.281) 10.034 3.912 ( -2.726 0.000 9.218) 9.613 4.128 ( 7.331 0.000 4.496) 8.600 4.219 ( -2.181 0.000 -0.018) 2.181 4.323 ( -0.622 0.000 2.830) 2.897 4.344 ( -1.459 0.000 -0.438) 1.524 4.366 ( 3.566 0.000 4.736) 5.928 4.548 ( -10.692 0.000 5.302) 11.934 4.693 ( 2.511 0.000 -1.926) 3.165 4.716 ( 0.584 0.000 -1.992) 2.076 4.856 ( 1.941 0.000 7.910) 8.144 4.858 ( 1.763 0.000 7.766) 7.963 4.973 ( 16.168 0.000 -1.656) 16.253 5.213 ( 0.888 0.000 4.531) 4.617 5.258 ( -0.841 0.000 5.461) 5.525 5.326 ( -14.520 0.000 -2.536) 14.739 5.752 ( 3.338 0.000 10.626) 11.138 5.835 ( -4.342 0.000 9.981) 10.885 5.860 ( 4.452 0.000 -2.570) 5.140 5.992 ( -7.998 0.000 -3.155) 8.598 6.337 ( -0.831 0.000 3.811) 3.900 6.349 ( -1.387 0.000 3.801) 4.046 6.407 ( 6.257 0.000 -2.152) 6.617 6.523 ( -3.954 0.000 -2.810) 4.851 6.897 ( 2.390 0.000 2.148) 3.213 6.901 ( 1.336 0.000 2.479) 2.816 6.946 ( 8.741 0.000 -3.089) 9.271 7.120 ( -6.071 0.000 -6.373) 8.802 7.356 ( 0.858 0.000 4.271) 4.357 7.361 ( 0.781 0.000 0.763) 1.091 7.490 ( 3.627 0.000 4.873) 6.075 7.560 ( 8.678 0.000 -6.547) 10.871 7.584 ( -4.843 0.000 2.008) 5.243 7.726 ( -1.984 0.000 -3.514) 4.036 7.755 ( -0.592 0.000 -10.283) 10.300 7.798 ( -0.701 0.000 -5.377) 5.423 7.986 ( 4.904 0.000 -3.721) 6.156 8.036 ( -0.328 0.000 2.365) 2.388 8.101 ( 0.160 0.000 3.371) 3.374 8.131 ( 0.463 0.000 5.396) 5.416 8.199 ( -1.406 0.000 1.287) 1.906 8.258 ( -4.404 0.000 5.867) 7.336 8.769 ( 0.477 0.000 0.643) 0.801 8.789 ( -1.118 0.000 0.069) 1.121 9.036 ( 4.314 0.000 -2.378) 4.926 9.135 ( -5.169 0.000 -1.873) 5.498 9.237 ( 4.554 0.000 11.136) 12.031 9.346 ( -5.444 0.000 11.189) 12.443 9.557 ( 2.522 0.000 9.299) 9.635 9.583 ( 6.590 0.000 -5.120) 8.345 9.605 ( -1.453 0.000 5.307) 5.502 9.703 ( 2.841 0.000 0.095) 2.842 9.724 ( -6.217 0.000 -5.415) 8.245 9.754 ( -0.769 0.000 -3.865) 3.941 9.917 ( 0.493 0.000 5.657) 5.679 9.924 ( -0.172 0.000 6.977) 6.980 10.046 ( 5.052 0.000 -1.951) 5.415 10.139 ( -3.300 0.000 -2.512) 4.147 11.402 ( 2.377 0.000 -1.595) 2.862 11.455 ( -2.717 0.000 -3.233) 4.223 11.628 ( 1.254 0.000 4.426) 4.601 11.670 ( -2.610 0.000 3.371) 4.263 11.855 ( 4.998 0.000 1.169) 5.133 11.982 ( -7.089 0.000 6.149) 9.384 12.122 ( 5.179 0.000 -6.621) 8.406 12.261 ( -7.511 0.000 -6.278) 9.789 12.371 ( 0.795 0.000 5.133) 5.194 12.390 ( -0.944 0.000 5.977) 6.051 13.103 ( 4.726 0.000 -9.857) 10.931 13.199 ( -4.355 0.000 -9.252) 10.226 13.398 ( 3.070 0.000 -4.460) 5.415 13.463 ( -2.890 0.000 -4.060) 4.984 13.669 ( 0.501 0.000 -1.946) 2.009 13.670 ( 0.404 0.000 -1.940) 1.981 ======================= Grid point 31 (10/30) ======================= q-point: ( 0.20 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 10.885 10.885 11.761) 19.372 0.794 ( 13.861 13.861 6.977) 20.807 1.412 ( 18.969 18.969 24.687) 36.457 1.465 ( 0.310 0.310 0.159) 0.466 1.727 ( 4.462 4.462 -0.109) 6.311 1.811 ( -5.508 -5.508 3.556) 8.562 1.834 ( 6.226 6.226 -0.320) 8.811 1.977 ( -7.763 -7.763 3.910) 11.655 2.098 ( -6.049 -6.049 -3.070) 9.089 2.277 ( 4.016 4.016 -0.755) 5.730 2.335 ( -6.496 -6.496 0.393) 9.195 2.403 ( -0.717 -0.717 -4.328) 4.445 2.405 ( 5.007 5.007 -2.481) 7.503 2.553 ( 2.022 2.022 1.486) 3.222 2.651 ( 2.570 2.570 -0.176) 3.639 2.760 ( 3.054 3.054 -3.524) 5.574 2.768 ( 1.760 1.760 -5.388) 5.936 2.903 ( -6.240 -6.240 4.547) 9.927 2.912 ( 4.058 4.058 -0.555) 5.765 2.918 ( -0.488 -0.488 -5.183) 5.228 3.028 ( 0.483 0.483 -2.183) 2.288 3.122 ( 1.964 1.964 -6.970) 7.503 3.236 ( -0.383 -0.383 5.478) 5.505 3.248 ( -0.089 -0.089 10.370) 10.370 3.323 ( -1.285 -1.285 4.750) 5.086 3.663 ( -7.641 -7.641 -1.524) 10.912 3.748 ( 2.860 2.860 7.861) 8.841 3.780 ( -9.652 -9.652 12.196) 18.305 3.884 ( -7.168 -7.168 1.988) 10.331 3.964 ( 3.649 3.649 6.602) 8.379 3.991 ( 1.386 1.386 9.217) 9.423 4.199 ( -2.623 -2.623 0.601) 3.758 4.250 ( -4.188 -4.188 -2.839) 6.568 4.295 ( -3.109 -3.109 4.227) 6.099 4.408 ( -0.818 -0.818 3.494) 3.680 4.654 ( 2.842 2.842 -3.114) 5.084 4.716 ( 6.865 6.865 -0.553) 9.724 4.789 ( -4.490 -4.490 4.884) 8.010 4.792 ( 1.097 1.097 9.755) 9.878 4.803 ( 5.054 5.054 -2.206) 7.480 4.816 ( 4.815 4.815 5.817) 8.955 5.204 ( -0.222 -0.222 5.482) 5.491 5.223 ( -1.099 -1.099 5.926) 6.126 5.496 ( -7.921 -7.921 -2.757) 11.536 5.724 ( 2.264 2.264 11.030) 11.485 5.818 ( 0.200 0.200 -2.444) 2.461 5.903 ( -2.019 -2.019 9.984) 10.384 6.126 ( -6.162 -6.162 -3.384) 9.348 6.273 ( 4.550 4.550 -2.264) 6.821 6.355 ( -1.760 -1.760 4.245) 4.921 6.399 ( -0.675 -0.675 3.482) 3.611 6.688 ( 5.656 5.656 -2.145) 8.282 6.694 ( 2.091 2.091 -7.179) 7.765 6.865 ( 1.476 1.476 1.093) 2.356 6.901 ( 1.246 1.246 5.710) 5.976 7.227 ( 2.914 2.914 -10.506) 11.285 7.285 ( -1.255 -1.255 0.992) 2.033 7.335 ( -0.711 -0.711 0.895) 1.346 7.394 ( 2.917 2.917 -1.118) 4.274 7.487 ( 1.509 1.509 4.925) 5.367 7.683 ( 3.972 3.972 -2.332) 6.082 7.707 ( 0.161 0.161 -2.501) 2.512 7.755 ( -0.348 -0.348 -5.458) 5.480 7.821 ( -0.128 -0.128 -3.846) 3.850 7.911 ( 6.615 6.615 -11.054) 14.481 8.033 ( 1.472 1.472 3.948) 4.464 8.100 ( -1.193 -1.193 4.455) 4.763 8.130 ( -1.839 -1.839 3.755) 4.568 8.277 ( 0.457 0.457 -1.940) 2.045 8.301 ( -3.215 -3.215 7.438) 8.718 8.731 ( -1.714 -1.714 2.356) 3.380 8.829 ( -0.385 -0.385 -1.661) 1.747 8.969 ( 1.854 1.854 -1.392) 2.969 9.184 ( 2.585 2.585 11.211) 11.792 9.226 ( -3.538 -3.538 0.279) 5.012 9.454 ( -1.575 -1.575 11.863) 12.071 9.481 ( -0.528 -0.528 8.710) 8.742 9.531 ( -0.356 -0.356 -7.916) 7.932 9.535 ( 5.064 5.064 -3.344) 7.904 9.661 ( -0.791 -0.791 9.703) 9.767 9.719 ( -0.007 -0.007 -5.554) 5.554 9.867 ( -1.015 -1.015 1.254) 1.906 9.908 ( 1.116 1.116 2.410) 2.881 9.951 ( 0.866 0.866 7.023) 7.128 9.969 ( 3.177 3.177 -6.452) 7.862 10.178 ( -0.322 -0.322 -2.574) 2.614 11.374 ( 1.283 1.283 -0.043) 1.815 11.491 ( -2.090 -2.090 -3.150) 4.319 11.625 ( 0.397 0.397 4.589) 4.624 11.743 ( 0.130 0.130 -3.619) 3.624 11.753 ( 0.143 0.143 5.140) 5.144 12.047 ( 2.308 2.308 -6.069) 6.891 12.091 ( -7.724 -7.724 9.731) 14.629 12.338 ( -1.634 -1.634 -1.457) 2.732 12.381 ( -3.186 -3.186 -0.992) 4.614 12.391 ( -1.132 -1.132 5.817) 6.033 13.039 ( 2.714 2.714 -9.755) 10.482 13.244 ( -2.244 -2.244 -8.857) 9.408 13.361 ( 0.714 0.714 -2.959) 3.126 13.497 ( -1.539 -1.539 -3.723) 4.312 13.660 ( 0.652 0.652 -1.830) 2.049 13.666 ( 0.750 0.750 -2.037) 2.297 ======================= Grid point 32 (11/30) ======================= q-point: ( 0.40 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 14.061 9.364 4.358) 17.446 1.108 ( 14.253 10.521 5.132) 18.444 1.324 ( -9.923 7.759 1.408) 12.675 1.487 ( -16.964 7.188 6.737) 19.618 1.801 ( 9.056 2.197 1.059) 9.379 1.944 ( -1.316 -6.399 -2.331) 6.937 1.991 ( 11.635 -3.412 5.692) 13.395 2.024 ( 9.287 -9.020 4.246) 13.625 2.067 ( 11.533 -4.500 2.061) 12.550 2.169 ( -4.647 -10.037 1.994) 11.238 2.309 ( -7.023 -1.752 -0.514) 7.256 2.415 ( 6.014 7.413 -1.968) 9.746 2.458 ( -3.936 6.958 0.244) 7.997 2.537 ( -10.074 0.374 -0.638) 10.101 2.635 ( -3.352 4.464 3.469) 6.572 2.653 ( -1.239 5.889 -0.468) 6.036 2.825 ( 2.147 0.917 -1.779) 2.936 2.862 ( -1.342 1.655 -2.976) 3.660 2.916 ( 4.210 1.629 -2.367) 5.097 2.995 ( -0.921 1.234 -1.941) 2.477 3.073 ( 5.561 1.518 2.177) 6.162 3.170 ( -0.149 0.582 -0.368) 0.705 3.202 ( 0.136 -2.470 5.315) 5.862 3.249 ( -1.626 -1.914 0.976) 2.694 3.345 ( 4.781 -3.636 5.637) 8.237 3.509 ( -8.493 -4.194 -0.849) 9.510 3.548 ( -3.971 -3.956 7.984) 9.756 3.656 ( -10.830 -1.719 0.919) 11.004 3.886 ( 5.740 5.576 7.945) 11.277 3.970 ( -1.835 5.658 7.864) 9.860 4.127 ( 5.671 -1.575 2.173) 6.274 4.168 ( -0.623 -5.061 -1.305) 5.264 4.229 ( 1.928 -6.925 2.276) 7.540 4.258 ( -0.438 -2.704 4.805) 5.531 4.379 ( 0.231 0.006 4.218) 4.224 4.522 ( -10.840 -2.990 5.085) 12.341 4.787 ( 2.246 3.881 1.777) 4.823 4.796 ( 1.567 1.613 2.954) 3.713 4.842 ( 2.296 0.658 4.874) 5.428 4.864 ( 0.672 5.462 -0.351) 5.514 5.022 ( 11.700 3.430 -1.214) 12.253 5.178 ( -1.455 -3.084 4.541) 5.678 5.206 ( -0.830 -4.036 5.551) 6.913 5.290 ( -10.569 -3.113 -1.392) 11.105 5.782 ( 3.079 2.432 10.663) 11.362 5.848 ( -3.050 0.917 10.226) 10.711 5.862 ( 3.875 -0.069 -2.852) 4.812 5.977 ( -6.869 -2.181 -3.425) 7.979 6.333 ( 0.732 0.167 4.417) 4.480 6.366 ( -2.027 0.564 4.347) 4.830 6.428 ( 8.182 3.633 -3.396) 9.575 6.592 ( -6.749 6.706 -4.432) 10.496 6.885 ( 4.097 -1.416 -0.536) 4.367 6.896 ( 1.068 -0.156 3.810) 3.960 6.968 ( 7.864 1.288 -0.509) 7.985 7.153 ( -7.234 1.811 -4.622) 8.774 7.280 ( 0.330 -4.841 2.903) 5.655 7.308 ( -1.975 -5.165 2.111) 5.918 7.524 ( 7.471 -0.706 -6.044) 9.635 7.552 ( 3.907 4.112 2.834) 6.340 7.643 ( -3.065 3.140 -0.942) 4.488 7.695 ( -5.535 -0.734 -6.536) 8.596 7.797 ( 3.360 2.803 -4.123) 6.012 7.824 ( 0.355 0.519 -2.428) 2.508 8.019 ( 2.926 2.422 -3.735) 5.327 8.051 ( -0.421 1.157 2.106) 2.439 8.106 ( 1.688 0.054 3.480) 3.868 8.136 ( 3.044 0.775 4.816) 5.749 8.203 ( -4.434 -1.806 3.633) 6.010 8.242 ( -3.762 1.216 1.183) 4.127 8.743 ( 2.296 -1.314 1.137) 2.879 8.797 ( -2.371 0.005 -0.608) 2.448 9.032 ( 3.973 -0.142 -0.967) 4.091 9.129 ( -5.026 -0.997 0.014) 5.124 9.261 ( 4.537 2.295 10.996) 12.114 9.366 ( -5.112 1.826 10.792) 12.081 9.515 ( 2.224 -3.520 6.846) 8.013 9.538 ( 0.611 -2.933 -3.418) 4.545 9.620 ( 0.709 -0.376 2.772) 2.886 9.644 ( -0.967 -3.110 1.193) 3.468 9.731 ( 3.259 2.381 -1.955) 4.485 9.816 ( -3.567 2.192 -0.513) 4.218 9.928 ( 0.911 1.010 6.520) 6.660 9.946 ( -0.737 2.108 5.032) 5.505 10.063 ( 4.646 0.984 -6.102) 7.733 10.147 ( -2.896 0.199 -4.188) 5.095 11.408 ( 1.873 0.522 -1.805) 2.653 11.449 ( -1.952 -0.608 -3.185) 3.784 11.640 ( 1.439 1.059 4.512) 4.853 11.688 ( -2.929 1.931 3.708) 5.105 11.825 ( 4.557 -2.774 3.323) 6.285 11.937 ( -6.287 -4.005 6.597) 9.954 12.123 ( 4.727 0.400 -6.286) 7.875 12.240 ( -6.097 -1.789 -6.312) 8.956 12.360 ( 0.401 -0.785 4.315) 4.404 12.374 ( -0.764 -1.305 4.852) 5.082 13.106 ( 3.477 0.327 -10.020) 10.611 13.180 ( -3.467 -1.583 -9.459) 10.198 13.398 ( 2.431 0.077 -4.637) 5.236 13.452 ( -2.534 -0.981 -4.250) 5.044 13.675 ( 0.578 0.592 -1.596) 1.798 13.679 ( 0.278 0.654 -1.699) 1.842 ======================= Grid point 37 (12/30) ======================= q-point: ( 0.40 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 12.154 12.154 1.483) 17.252 1.331 ( 8.844 8.844 -3.442) 12.972 1.429 ( 0.486 0.486 -4.815) 4.864 1.559 ( -6.209 -6.209 -1.118) 8.852 1.724 ( -3.266 -3.266 6.397) 7.890 1.862 ( -10.480 -10.480 2.488) 15.028 1.896 ( 1.237 1.237 0.148) 1.755 1.925 ( 1.855 1.855 4.459) 5.173 2.004 ( 4.583 4.583 2.722) 7.030 2.198 ( -8.018 -8.018 1.226) 11.406 2.237 ( 10.970 10.970 10.258) 18.599 2.456 ( -7.013 -7.013 6.560) 11.891 2.568 ( 5.227 5.227 -2.817) 7.911 2.599 ( 2.719 2.719 -1.633) 4.178 2.688 ( 1.268 1.268 -2.328) 2.938 2.706 ( 0.052 0.052 -2.430) 2.431 2.893 ( 4.344 4.344 1.651) 6.362 2.941 ( 2.170 2.170 -3.030) 4.313 2.955 ( 2.315 2.315 -3.351) 4.685 3.024 ( -1.120 -1.120 -0.006) 1.584 3.024 ( 0.418 0.418 0.052) 0.594 3.148 ( -5.738 -5.738 -0.528) 8.131 3.183 ( 3.702 3.702 7.383) 9.051 3.245 ( -0.132 -0.132 9.217) 9.219 3.301 ( 1.305 1.305 5.554) 5.853 3.400 ( -5.424 -5.424 9.033) 11.850 3.480 ( -1.680 -1.680 -4.774) 5.332 3.557 ( -7.021 -7.021 -1.933) 10.116 4.015 ( 3.905 3.905 3.995) 6.816 4.030 ( -1.505 -1.505 -1.786) 2.778 4.074 ( -0.455 -0.455 0.986) 1.177 4.146 ( 0.419 0.419 6.984) 7.009 4.167 ( 5.137 5.137 6.634) 9.838 4.251 ( 1.379 1.379 5.592) 5.922 4.345 ( -2.839 -2.839 4.395) 5.953 4.400 ( -7.974 -7.974 5.374) 12.492 4.785 ( 0.454 0.454 6.927) 6.956 4.797 ( -0.458 -0.458 6.928) 6.958 4.946 ( 4.365 4.365 -4.180) 7.454 4.972 ( 2.220 2.220 -4.499) 5.486 5.080 ( 1.176 1.176 1.503) 2.241 5.106 ( -2.771 -2.771 5.225) 6.531 5.148 ( 0.453 0.453 3.352) 3.413 5.212 ( -3.979 -3.979 0.029) 5.627 5.832 ( 1.954 1.954 10.751) 11.101 5.856 ( -0.363 -0.363 10.569) 10.581 5.862 ( 0.723 0.723 -2.915) 3.089 5.909 ( -3.454 -3.454 -3.037) 5.752 6.343 ( 0.901 0.901 4.602) 4.775 6.363 ( -0.723 -0.723 4.550) 4.664 6.578 ( 9.216 9.216 -5.625) 14.196 6.720 ( -0.382 -0.382 -7.620) 7.639 6.866 ( 2.432 2.432 -2.426) 4.209 6.897 ( 0.147 0.147 2.671) 2.679 6.990 ( 2.253 2.253 5.739) 6.564 7.132 ( -7.539 -7.539 1.042) 10.713 7.180 ( -1.526 -1.526 -0.254) 2.174 7.199 ( -2.923 -2.923 2.011) 4.597 7.570 ( 4.259 4.259 -7.331) 9.488 7.618 ( 1.541 1.541 -4.388) 4.899 7.681 ( 0.378 0.378 -3.347) 3.390 7.698 ( -0.787 -0.787 -6.256) 6.354 7.829 ( 1.180 1.180 2.531) 3.031 7.840 ( 1.210 1.210 3.421) 3.825 8.035 ( -1.276 -1.276 2.449) 3.042 8.047 ( -1.451 -1.451 3.586) 4.132 8.104 ( 0.984 0.984 1.418) 1.987 8.133 ( -2.385 -2.385 4.463) 5.594 8.216 ( 4.737 4.737 -1.056) 6.782 8.276 ( -0.191 -0.191 -2.747) 2.760 8.741 ( 1.287 1.287 0.919) 2.039 8.780 ( -1.703 -1.703 -0.343) 2.433 9.043 ( 1.410 1.410 1.665) 2.599 9.088 ( -2.540 -2.540 2.376) 4.307 9.329 ( 3.935 3.935 10.297) 11.705 9.402 ( -0.698 -0.698 11.401) 11.443 9.446 ( -0.786 -0.786 2.676) 2.898 9.483 ( -2.232 -2.232 -1.415) 3.459 9.591 ( -1.350 -1.350 0.542) 1.985 9.593 ( -1.645 -1.645 4.889) 5.415 9.798 ( 3.064 3.064 0.350) 4.348 9.835 ( -0.387 -0.387 2.790) 2.843 9.961 ( 2.122 2.122 4.844) 5.698 9.990 ( 0.703 0.703 4.823) 4.925 10.076 ( 1.210 1.210 -10.245) 10.387 10.126 ( -2.314 -2.314 -6.963) 7.694 11.421 ( 0.592 0.592 -2.436) 2.576 11.434 ( -0.701 -0.701 -3.001) 3.160 11.678 ( 2.719 2.719 5.198) 6.466 11.749 ( 0.115 0.115 -3.639) 3.643 11.752 ( -0.213 -0.213 14.169) 14.172 11.840 ( -4.689 -4.689 6.214) 9.088 12.146 ( 1.769 1.769 -6.070) 6.566 12.193 ( -2.496 -2.496 -6.114) 7.060 12.347 ( -0.306 -0.306 3.139) 3.169 12.351 ( -0.666 -0.666 3.329) 3.459 13.119 ( 0.942 0.942 -10.171) 10.258 13.145 ( -1.523 -1.523 -9.930) 10.161 13.405 ( 0.676 0.676 -4.688) 4.784 13.426 ( -1.276 -1.276 -4.513) 4.860 13.688 ( 0.479 0.479 -1.255) 1.426 13.690 ( 0.299 0.299 -1.315) 1.381 ======================= Grid point 50 (13/30) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.000 0.000 16.730) 16.730 0.764 ( 0.000 0.000 16.730) 16.730 1.590 ( 0.000 0.000 -1.524) 1.524 1.590 ( 0.000 -0.000 -1.524) 1.524 1.609 ( 0.000 0.000 12.136) 12.136 1.737 ( -0.000 0.000 39.890) 39.890 2.033 ( 0.000 0.000 -2.311) 2.311 2.074 ( 0.000 0.000 -5.149) 5.149 2.074 ( 0.000 0.000 -5.149) 5.149 2.280 ( -0.000 0.000 4.883) 4.883 2.398 ( 0.000 0.000 2.637) 2.637 2.398 ( 0.000 0.000 2.637) 2.637 2.416 ( 0.000 0.000 -4.686) 4.686 2.479 ( 0.000 0.000 -3.884) 3.884 2.559 ( 0.000 0.000 -5.484) 5.484 2.559 ( 0.000 0.000 -5.484) 5.484 2.627 ( 0.000 0.000 8.013) 8.013 2.688 ( -0.000 0.000 -7.499) 7.499 2.779 ( 0.000 0.000 -9.431) 9.431 2.779 ( 0.000 0.000 -9.431) 9.431 2.892 ( -0.000 -0.000 -7.394) 7.394 3.207 ( 0.000 0.000 7.702) 7.702 3.504 ( 0.000 0.000 13.527) 13.527 3.504 ( -0.000 -0.000 13.527) 13.527 3.544 ( 0.000 -0.000 12.183) 12.183 3.823 ( -0.000 -0.000 11.279) 11.279 4.061 ( -0.000 -0.000 7.882) 7.882 4.061 ( 0.000 0.000 7.882) 7.882 4.108 ( 0.000 0.000 4.266) 4.266 4.108 ( 0.000 0.000 4.266) 4.266 4.116 ( 0.000 0.000 -1.939) 1.939 4.334 ( 0.000 0.000 0.547) 0.547 4.334 ( -0.000 -0.000 0.547) 0.547 4.395 ( 0.000 0.000 -6.849) 6.849 4.488 ( -0.000 -0.000 -6.608) 6.608 4.494 ( 0.000 0.000 2.328) 2.328 4.494 ( 0.000 0.000 2.328) 2.328 4.638 ( -0.000 -0.000 -0.461) 0.461 4.873 ( 0.000 0.000 8.400) 8.400 5.070 ( 0.000 0.000 17.362) 17.362 5.139 ( 0.000 0.000 8.113) 8.113 5.348 ( 0.000 0.000 9.570) 9.570 5.348 ( -0.000 -0.000 9.570) 9.570 5.586 ( 0.000 0.000 -2.942) 2.942 5.891 ( -0.000 0.000 -4.316) 4.316 5.984 ( 0.000 0.000 18.568) 18.568 6.064 ( 0.000 0.000 -2.446) 2.446 6.064 ( -0.000 -0.000 -2.446) 2.446 6.350 ( 0.000 0.000 -0.995) 0.995 6.423 ( -0.000 -0.000 -8.379) 8.379 6.423 ( -0.000 0.000 -8.379) 8.379 6.582 ( -0.000 0.000 6.958) 6.958 6.582 ( 0.000 0.000 6.958) 6.958 6.604 ( 0.000 0.000 15.195) 15.195 6.762 ( 0.000 0.000 -3.641) 3.641 7.066 ( 0.000 0.000 10.996) 10.996 7.205 ( -0.000 0.000 -5.400) 5.400 7.340 ( 0.000 0.000 -1.803) 1.803 7.340 ( 0.000 0.000 -1.803) 1.803 7.542 ( 0.000 0.000 -1.149) 1.149 7.542 ( 0.000 0.000 -1.149) 1.149 7.640 ( 0.000 0.000 4.501) 4.501 7.649 ( 0.000 0.000 -11.402) 11.402 7.751 ( 0.000 0.000 1.489) 1.489 7.751 ( 0.000 0.000 1.489) 1.489 8.122 ( 0.000 0.000 5.609) 5.609 8.222 ( 0.000 0.000 -0.432) 0.432 8.223 ( -0.000 -0.000 1.506) 1.506 8.223 ( 0.000 0.000 1.506) 1.506 8.554 ( 0.000 0.000 9.755) 9.755 8.816 ( -0.000 -0.000 0.573) 0.573 8.816 ( 0.000 0.000 0.573) 0.573 8.940 ( -0.000 0.000 4.119) 4.119 9.202 ( -0.000 0.000 -8.646) 8.646 9.367 ( 0.000 0.000 -8.040) 8.040 9.367 ( 0.000 0.000 -8.040) 8.040 9.428 ( 0.000 0.000 18.366) 18.366 9.509 ( 0.000 0.000 6.335) 6.335 9.631 ( -0.000 0.000 -12.918) 12.918 9.675 ( 0.000 0.000 -8.112) 8.112 9.841 ( 0.000 0.000 21.272) 21.272 9.841 ( 0.000 0.000 21.272) 21.272 10.082 ( 0.000 0.000 20.463) 20.463 10.136 ( 0.000 0.000 -2.977) 2.977 10.150 ( 0.000 0.000 10.974) 10.974 10.150 ( 0.000 0.000 10.974) 10.974 11.290 ( 0.000 0.000 -6.023) 6.023 11.492 ( 0.000 0.000 -5.039) 5.039 11.649 ( -0.000 -0.000 -5.262) 5.262 11.649 ( 0.000 0.000 -5.262) 5.262 11.805 ( 0.000 0.000 11.947) 11.947 11.823 ( 0.000 0.000 -11.125) 11.125 12.254 ( -0.000 -0.000 -13.521) 13.521 12.254 ( -0.000 0.000 -13.521) 13.521 12.497 ( -0.000 -0.000 5.945) 5.945 12.497 ( 0.000 0.000 5.945) 5.945 12.702 ( -0.000 0.000 -16.166) 16.166 13.119 ( 0.000 0.000 -5.339) 5.339 13.445 ( -0.000 0.000 -5.145) 5.145 13.523 ( -0.000 -0.000 3.768) 3.768 13.585 ( 0.000 0.000 -3.581) 3.581 13.585 ( 0.000 0.000 -3.581) 3.581 ======================= Grid point 51 (14/30) ======================= q-point: ( 0.20 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 7.880 0.000 14.370) 16.388 0.934 ( 13.107 0.000 13.856) 19.073 1.509 ( -5.484 0.000 3.355) 6.429 1.687 ( 3.393 0.000 8.006) 8.695 1.707 ( 6.606 0.000 -1.301) 6.733 1.888 ( -5.626 0.000 1.031) 5.720 1.890 ( 15.094 0.000 29.801) 33.405 2.119 ( -6.875 0.000 -4.340) 8.130 2.131 ( 4.360 0.000 -4.367) 6.171 2.215 ( 0.569 0.000 -3.080) 3.132 2.279 ( 0.631 0.000 3.492) 3.548 2.432 ( 0.945 0.000 2.413) 2.591 2.442 ( -0.800 0.000 -4.228) 4.304 2.473 ( -3.521 0.000 -1.266) 3.741 2.495 ( -4.269 0.000 -4.507) 6.208 2.663 ( 7.783 0.000 -2.115) 8.065 2.720 ( 4.994 0.000 1.475) 5.207 2.750 ( 4.073 0.000 -6.731) 7.868 2.810 ( 4.260 0.000 -7.600) 8.712 2.863 ( 5.464 0.000 -9.012) 10.540 2.923 ( 3.729 0.000 -6.487) 7.483 3.134 ( -6.999 0.000 8.746) 11.202 3.433 ( -4.903 0.000 10.271) 11.381 3.490 ( -1.603 0.000 13.482) 13.577 3.547 ( -0.362 0.000 12.715) 12.720 3.730 ( -16.776 0.000 -1.458) 16.839 3.891 ( 4.994 0.000 11.484) 12.523 3.993 ( -9.506 0.000 4.538) 10.534 4.043 ( -6.609 0.000 7.807) 10.228 4.117 ( 4.551 0.000 6.965) 8.320 4.220 ( -11.251 0.000 2.159) 11.456 4.255 ( -2.713 0.000 2.015) 3.379 4.337 ( 0.912 0.000 1.038) 1.382 4.428 ( 3.708 0.000 1.144) 3.881 4.458 ( -1.773 0.000 3.706) 4.108 4.477 ( 3.519 0.000 -1.696) 3.906 4.574 ( 11.957 0.000 -3.024) 12.333 4.663 ( 1.137 0.000 -1.075) 1.565 4.937 ( 5.247 0.000 8.586) 10.062 4.985 ( -10.557 0.000 9.988) 14.533 5.093 ( 0.636 0.000 14.708) 14.722 5.347 ( -0.022 0.000 9.498) 9.498 5.396 ( 2.148 0.000 9.357) 9.600 5.516 ( -8.775 0.000 -3.675) 9.514 5.768 ( -3.274 0.000 -4.324) 5.423 5.995 ( 1.081 0.000 17.998) 18.030 6.025 ( -4.205 0.000 -1.960) 4.639 6.201 ( 7.561 0.000 -2.494) 7.962 6.219 ( -7.950 0.000 6.048) 9.989 6.413 ( 0.981 0.000 0.652) 1.178 6.476 ( 1.603 0.000 -1.024) 1.902 6.542 ( -2.555 0.000 1.482) 2.953 6.613 ( 5.516 0.000 0.341) 5.527 6.820 ( 5.305 0.000 -2.829) 6.012 6.920 ( 14.801 0.000 -2.158) 14.958 7.068 ( 0.085 0.000 10.441) 10.441 7.239 ( 3.250 0.000 -4.582) 5.617 7.353 ( 0.532 0.000 -2.440) 2.497 7.378 ( 2.250 0.000 -0.574) 2.322 7.546 ( 1.152 0.000 -5.856) 5.968 7.587 ( -1.646 0.000 2.730) 3.188 7.615 ( 6.129 0.000 -3.494) 7.054 7.641 ( -0.883 0.000 -8.410) 8.456 7.720 ( -2.644 0.000 2.344) 3.533 7.831 ( 5.362 0.000 3.717) 6.525 8.105 ( -1.809 0.000 2.272) 2.904 8.206 ( -1.315 0.000 4.043) 4.252 8.207 ( -0.497 0.000 1.552) 1.629 8.226 ( -0.419 0.000 -0.077) 0.426 8.496 ( -5.009 0.000 7.285) 8.841 8.808 ( -0.560 0.000 0.706) 0.901 8.816 ( -0.614 0.000 3.303) 3.360 8.944 ( 1.615 0.000 0.892) 1.845 9.217 ( -2.246 0.000 -4.920) 5.408 9.322 ( 1.106 0.000 -6.449) 6.543 9.446 ( 5.812 0.000 -6.373) 8.626 9.467 ( 3.307 0.000 17.555) 17.864 9.568 ( 3.290 0.000 -0.329) 3.307 9.604 ( -3.042 0.000 -8.739) 9.254 9.689 ( 2.298 0.000 -8.277) 8.590 9.806 ( -3.321 0.000 18.377) 18.675 9.835 ( -0.462 0.000 18.381) 18.387 10.071 ( -0.587 0.000 18.627) 18.637 10.138 ( -0.178 0.000 2.043) 2.051 10.155 ( 0.420 0.000 8.560) 8.570 10.160 ( 0.637 0.000 12.555) 12.571 11.296 ( 0.622 0.000 -6.152) 6.183 11.439 ( -3.849 0.000 -5.075) 6.370 11.638 ( -0.775 0.000 -4.137) 4.209 11.656 ( -0.197 0.000 -5.189) 5.192 11.852 ( 2.889 0.000 -11.258) 11.622 11.856 ( 4.407 0.000 10.194) 11.106 12.210 ( -4.146 0.000 -12.428) 13.101 12.234 ( -2.447 0.000 -6.799) 7.226 12.474 ( -1.272 0.000 4.234) 4.421 12.480 ( -1.120 0.000 3.762) 3.926 12.756 ( 4.372 0.000 -14.316) 14.969 13.120 ( -0.724 0.000 -5.184) 5.234 13.397 ( -8.821 0.000 2.733) 9.234 13.421 ( -2.238 0.000 -5.531) 5.967 13.599 ( 1.073 0.000 -3.260) 3.432 13.600 ( 1.138 0.000 -3.307) 3.498 ======================= Grid point 52 (15/30) ======================= q-point: ( 0.40 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 11.044 0.000 9.830) 14.785 1.192 ( 6.907 0.000 10.443) 12.521 1.373 ( -3.209 0.000 7.588) 8.238 1.558 ( -12.978 0.000 8.317) 15.414 1.779 ( 5.716 0.000 -0.587) 5.746 1.921 ( -7.036 0.000 -6.631) 9.668 2.060 ( 9.902 0.000 -1.249) 9.980 2.172 ( 0.750 0.000 -1.160) 1.381 2.278 ( 12.124 0.000 6.835) 13.917 2.283 ( 3.242 0.000 -2.943) 4.379 2.332 ( 5.019 0.000 4.743) 6.905 2.376 ( -0.161 0.000 2.582) 2.587 2.410 ( -3.595 0.000 -1.603) 3.936 2.421 ( -0.779 0.000 -3.215) 3.308 2.483 ( 1.680 0.000 1.516) 2.263 2.678 ( -7.537 0.000 2.593) 7.971 2.787 ( 1.886 0.000 -1.747) 2.571 2.806 ( 1.144 0.000 -3.744) 3.915 2.925 ( 0.345 0.000 -3.851) 3.866 2.958 ( -6.251 0.000 6.543) 9.049 3.000 ( 11.106 0.000 -4.341) 11.924 3.059 ( 7.309 0.000 -3.297) 8.018 3.317 ( -5.988 0.000 3.575) 6.974 3.355 ( -11.258 0.000 1.459) 11.352 3.532 ( -0.933 0.000 6.902) 6.965 3.543 ( -0.230 0.000 10.669) 10.671 3.761 ( -7.203 0.000 5.880) 9.298 3.791 ( -9.761 0.000 5.900) 11.405 4.034 ( 5.892 0.000 12.192) 13.540 4.129 ( -2.856 0.000 11.902) 12.240 4.200 ( 2.198 0.000 1.818) 2.853 4.219 ( -0.628 0.000 0.183) 0.654 4.368 ( 1.065 0.000 3.241) 3.411 4.396 ( -2.151 0.000 3.964) 4.510 4.487 ( 6.285 0.000 7.125) 9.501 4.584 ( 2.840 0.000 -2.831) 4.010 4.669 ( -0.585 0.000 -2.640) 2.704 4.734 ( -10.360 0.000 6.781) 12.382 4.893 ( 14.981 0.000 -2.518) 15.191 5.042 ( 3.353 0.000 10.067) 10.610 5.107 ( 0.301 0.000 13.197) 13.200 5.243 ( -14.144 0.000 -3.160) 14.493 5.363 ( 1.004 0.000 8.186) 8.248 5.399 ( -1.567 0.000 8.500) 8.643 5.792 ( 3.877 0.000 -3.930) 5.520 5.902 ( -6.303 0.000 -4.304) 7.632 6.032 ( 2.519 0.000 16.649) 16.838 6.102 ( -4.083 0.000 14.362) 14.931 6.346 ( 6.264 0.000 -3.335) 7.097 6.416 ( 0.182 0.000 1.764) 1.774 6.454 ( -1.965 0.000 5.446) 5.790 6.471 ( -4.288 0.000 -0.429) 4.309 6.799 ( 9.367 0.000 -5.218) 10.722 6.907 ( 0.846 0.000 -3.052) 3.167 7.058 ( 0.111 0.000 1.735) 1.739 7.064 ( -0.570 0.000 8.431) 8.450 7.321 ( 3.444 0.000 -4.242) 5.464 7.380 ( -1.913 0.000 -2.423) 3.087 7.410 ( 6.099 0.000 -7.276) 9.494 7.540 ( -4.534 0.000 -10.088) 11.061 7.601 ( 2.314 0.000 4.334) 4.912 7.651 ( 0.791 0.000 -0.693) 1.051 7.664 ( -0.174 0.000 1.873) 1.881 7.700 ( 0.536 0.000 -3.690) 3.728 7.973 ( 7.218 0.000 2.045) 7.502 8.061 ( -1.959 0.000 -1.537) 2.490 8.162 ( -2.531 0.000 -1.029) 2.732 8.167 ( -2.397 0.000 5.162) 5.691 8.265 ( 3.822 0.000 4.123) 5.622 8.372 ( -6.092 0.000 4.648) 7.663 8.799 ( -0.276 0.000 1.185) 1.217 8.800 ( -0.491 0.000 2.515) 2.563 9.013 ( 4.387 0.000 0.057) 4.387 9.116 ( -5.363 0.000 -0.871) 5.434 9.405 ( 4.629 0.000 -6.429) 7.922 9.496 ( -3.423 0.000 -6.507) 7.353 9.565 ( 5.564 0.000 12.695) 13.860 9.573 ( 2.261 0.000 -5.124) 5.601 9.607 ( 0.481 0.000 -1.258) 1.347 9.697 ( -5.469 0.000 14.266) 15.278 9.770 ( 3.257 0.000 0.314) 3.272 9.820 ( -1.236 0.000 10.598) 10.670 10.075 ( 1.292 0.000 14.014) 14.074 10.117 ( -1.940 0.000 6.633) 6.911 10.162 ( 0.326 0.000 10.617) 10.622 10.167 ( -0.016 0.000 12.629) 12.629 11.318 ( 1.550 0.000 -6.209) 6.399 11.365 ( -2.927 0.000 -5.713) 6.419 11.628 ( -0.045 0.000 -3.911) 3.912 11.639 ( -0.999 0.000 -4.596) 4.703 11.939 ( 4.947 0.000 -11.856) 12.847 11.967 ( 4.949 0.000 3.751) 6.210 12.102 ( -4.665 0.000 -5.667) 7.340 12.143 ( -5.671 0.000 5.638) 7.997 12.462 ( 0.012 0.000 1.503) 1.503 12.466 ( -0.302 0.000 0.377) 0.483 12.870 ( 6.534 0.000 -10.728) 12.561 13.027 ( -7.707 0.000 -5.053) 9.215 13.307 ( 0.765 0.000 -4.567) 4.631 13.360 ( -3.238 0.000 -5.996) 6.814 13.620 ( 0.677 0.000 -2.871) 2.950 13.621 ( 0.601 0.000 -2.906) 2.967 ======================= Grid point 56 (16/30) ======================= q-point: ( 0.20 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 7.586 7.586 7.677) 13.193 1.008 ( 7.450 7.450 14.493) 17.918 1.463 ( -4.243 -4.243 -0.551) 6.026 1.752 ( 1.953 1.953 2.988) 4.069 1.825 ( 7.972 7.972 0.567) 11.288 1.901 ( 0.028 0.028 5.692) 5.692 1.962 ( 8.981 8.981 24.202) 27.332 2.024 ( -6.977 -6.977 -3.736) 10.550 2.055 ( -3.311 -3.311 5.178) 6.982 2.230 ( -0.637 -0.637 -3.932) 4.034 2.315 ( 1.333 1.333 -4.932) 5.280 2.338 ( 1.502 1.502 1.466) 2.581 2.373 ( -1.560 -1.560 -0.983) 2.415 2.509 ( -1.902 -1.902 -5.049) 5.721 2.616 ( 1.938 1.938 -3.067) 4.114 2.693 ( 4.522 4.522 -1.940) 6.683 2.754 ( 5.000 5.000 0.847) 7.122 2.780 ( 0.848 0.848 -8.154) 8.242 2.840 ( 5.254 5.254 -3.984) 8.432 2.932 ( 1.231 1.231 -4.069) 4.426 2.983 ( 6.607 6.607 -6.676) 11.483 3.077 ( -5.060 -5.060 8.532) 11.135 3.391 ( -3.456 -3.456 9.928) 11.066 3.486 ( -0.697 -0.697 12.856) 12.894 3.518 ( -1.895 -1.895 12.588) 12.870 3.625 ( -9.147 -9.147 -2.140) 13.111 3.901 ( -4.824 -4.824 4.493) 8.169 3.936 ( -8.833 -8.833 4.915) 13.424 3.992 ( 0.307 0.307 9.288) 9.298 4.099 ( -0.412 -0.412 5.367) 5.399 4.149 ( -1.228 -1.228 3.065) 3.522 4.231 ( -2.153 -2.153 4.304) 5.273 4.260 ( 0.348 0.348 6.409) 6.428 4.392 ( -2.291 -2.291 5.233) 6.155 4.478 ( -0.244 -0.244 3.426) 3.443 4.583 ( 4.992 4.992 -3.928) 8.078 4.673 ( 9.738 9.738 -2.881) 14.070 4.743 ( 3.513 3.513 -3.068) 5.839 4.922 ( -7.225 -7.225 7.540) 12.699 4.973 ( 3.531 3.531 9.099) 10.379 5.058 ( -0.903 -0.903 15.632) 15.684 5.348 ( -0.906 -0.906 8.483) 8.579 5.382 ( -1.255 -1.255 9.719) 9.880 5.431 ( -7.156 -7.156 -3.179) 10.608 5.753 ( 0.115 0.115 -4.077) 4.081 6.013 ( -3.204 -3.204 -1.741) 4.854 6.017 ( 1.273 1.273 15.913) 16.014 6.167 ( -3.214 -3.214 10.718) 11.642 6.219 ( 3.904 3.904 -3.140) 6.351 6.459 ( 1.476 1.476 1.765) 2.733 6.467 ( -1.292 -1.292 6.422) 6.676 6.539 ( 1.704 1.704 -7.701) 8.069 6.678 ( 4.206 4.206 1.800) 6.214 6.854 ( 3.121 3.121 -1.559) 4.680 7.029 ( 7.354 7.354 -6.414) 12.219 7.066 ( -0.142 -0.142 9.507) 9.509 7.252 ( 1.237 1.237 -2.632) 3.161 7.361 ( -1.460 -1.460 -0.589) 2.148 7.365 ( 0.269 0.269 -2.262) 2.294 7.569 ( -1.332 -1.332 -10.222) 10.394 7.595 ( 1.024 1.024 4.576) 4.799 7.624 ( 4.393 4.393 -4.704) 7.793 7.686 ( -1.512 -1.512 2.342) 3.171 7.696 ( 3.521 3.521 -7.740) 9.203 7.891 ( 4.579 4.579 4.892) 8.116 8.095 ( -1.032 -1.032 0.777) 1.653 8.185 ( -0.724 -0.724 3.209) 3.369 8.210 ( -0.283 -0.283 4.919) 4.935 8.228 ( -0.355 -0.355 -2.541) 2.590 8.444 ( -4.566 -4.566 6.305) 9.025 8.792 ( -1.173 -1.173 4.242) 4.555 8.816 ( -0.095 -0.095 0.841) 0.852 8.949 ( 1.647 1.647 -0.452) 2.373 9.232 ( -0.491 -0.491 -1.601) 1.745 9.352 ( -0.343 -0.343 -5.639) 5.660 9.436 ( 3.906 3.906 -3.671) 6.633 9.509 ( 3.063 3.063 16.374) 16.937 9.520 ( -1.749 -1.749 -6.689) 7.132 9.663 ( -0.326 -0.326 -6.175) 6.192 9.713 ( 4.420 4.420 -6.834) 9.262 9.792 ( -1.942 -1.942 18.688) 18.889 9.820 ( -0.619 -0.619 13.451) 13.480 10.050 ( -1.500 -1.500 17.898) 18.023 10.130 ( -0.927 -0.927 3.189) 3.448 10.161 ( 0.437 0.437 8.749) 8.771 10.170 ( 0.649 0.649 13.613) 13.644 11.303 ( 0.656 0.656 -6.199) 6.268 11.408 ( -2.413 -2.413 -5.188) 6.210 11.637 ( -0.612 -0.612 -3.955) 4.048 11.652 ( 0.137 0.137 -5.241) 5.244 11.873 ( 2.189 2.189 -11.324) 11.740 11.900 ( 3.826 3.826 10.655) 11.950 12.159 ( -3.799 -3.799 -13.038) 14.102 12.231 ( -1.785 -1.785 -0.161) 2.529 12.449 ( -1.619 -1.619 2.321) 3.260 12.462 ( -1.373 -1.373 3.064) 3.627 12.788 ( 2.850 2.850 -13.577) 14.163 13.098 ( -2.709 -2.709 -4.596) 5.984 13.328 ( -4.362 -4.362 -0.269) 6.174 13.398 ( -2.089 -2.089 -5.936) 6.631 13.612 ( 1.083 1.083 -2.922) 3.299 13.614 ( 1.142 1.142 -3.007) 3.414 ======================= Grid point 57 (17/30) ======================= q-point: ( 0.40 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 8.208 4.995 4.784) 10.733 1.218 ( 6.875 2.110 6.315) 9.571 1.358 ( -0.770 -1.335 1.584) 2.210 1.602 ( -15.120 0.687 4.203) 15.708 1.823 ( 1.894 4.522 2.447) 5.480 1.891 ( -3.891 1.091 -1.025) 4.169 2.054 ( 4.117 -9.148 2.549) 10.350 2.109 ( 7.203 -2.946 2.122) 8.066 2.153 ( -1.381 -8.850 1.606) 9.100 2.262 ( 2.909 2.308 1.892) 4.168 2.318 ( 5.916 1.372 1.449) 6.244 2.394 ( 4.934 5.139 4.315) 8.329 2.418 ( -1.087 1.921 -3.135) 3.835 2.467 ( 0.407 2.279 -5.416) 5.890 2.618 ( 1.189 4.930 -0.553) 5.101 2.751 ( -4.531 3.372 2.679) 6.251 2.787 ( 1.321 0.891 -4.683) 4.947 2.829 ( -3.783 2.152 3.425) 5.539 2.903 ( 4.683 1.476 -0.143) 4.912 2.964 ( 0.560 1.942 0.210) 2.032 3.054 ( 6.194 1.946 -1.345) 6.631 3.113 ( 5.263 3.988 -2.274) 6.983 3.303 ( -4.471 -1.007 4.280) 6.271 3.371 ( -9.860 1.026 1.612) 10.043 3.492 ( -0.086 -2.788 8.234) 8.694 3.509 ( -0.667 -3.099 9.374) 9.895 3.711 ( -7.170 -5.617 5.344) 10.560 3.724 ( -7.686 -5.223 5.654) 10.878 4.078 ( 3.469 1.359 8.108) 8.923 4.108 ( 0.128 -5.527 1.310) 5.681 4.143 ( 1.244 -3.569 2.072) 4.310 4.193 ( -1.867 3.729 9.339) 10.228 4.343 ( 3.616 0.175 6.960) 7.845 4.370 ( 0.225 -1.593 6.185) 6.391 4.479 ( 3.192 -0.625 5.779) 6.631 4.627 ( -4.782 -0.282 3.242) 5.784 4.752 ( -1.370 4.574 -1.545) 5.019 4.773 ( -1.591 5.513 -1.958) 6.063 4.893 ( 9.085 -0.350 -0.837) 9.130 5.023 ( -2.327 -3.655 8.707) 9.726 5.091 ( 5.542 1.501 9.349) 10.971 5.237 ( -8.227 -0.629 1.498) 8.386 5.340 ( -1.093 -2.194 7.826) 8.201 5.348 ( -1.600 -4.234 8.592) 9.712 5.790 ( 3.427 -0.226 -4.107) 5.353 5.893 ( -6.116 -1.718 -4.530) 7.802 6.062 ( 2.377 2.478 16.631) 16.982 6.113 ( -2.389 1.110 15.017) 15.247 6.348 ( 7.283 2.124 -4.285) 8.713 6.446 ( 0.292 1.351 5.780) 5.943 6.461 ( -1.506 0.553 3.075) 3.469 6.501 ( -4.994 3.634 -2.355) 6.610 6.823 ( 8.416 0.781 -3.221) 9.045 6.920 ( 0.933 0.707 -1.431) 1.849 7.062 ( -0.036 0.249 6.697) 6.701 7.089 ( -1.824 2.966 -1.072) 3.644 7.288 ( 1.818 -3.096 -1.392) 3.850 7.322 ( -1.612 -4.803 -1.495) 5.282 7.403 ( 4.194 -0.144 -5.597) 6.996 7.509 ( -4.554 -1.990 -9.095) 10.364 7.625 ( 1.469 1.774 2.572) 3.453 7.645 ( -0.630 -0.656 2.284) 2.458 7.740 ( 3.398 6.670 -3.377) 8.212 7.758 ( 1.537 4.303 -4.035) 6.096 8.000 ( 4.968 1.795 1.334) 5.448 8.070 ( -1.391 0.577 -0.872) 1.740 8.161 ( -0.900 0.854 2.189) 2.516 8.194 ( -2.582 1.314 -0.060) 2.898 8.237 ( 3.106 -2.235 4.023) 5.552 8.331 ( -5.504 -3.598 4.656) 8.058 8.785 ( 0.521 -0.723 3.181) 3.303 8.803 ( -0.976 0.155 1.587) 1.869 9.025 ( 5.139 1.526 0.093) 5.361 9.147 ( -6.037 2.161 0.954) 6.482 9.384 ( 3.097 -2.426 -5.519) 6.777 9.453 ( -3.067 -3.701 -5.277) 7.138 9.566 ( 4.798 1.839 -5.908) 7.830 9.588 ( 3.738 1.473 12.942) 13.551 9.647 ( -0.650 1.952 -1.231) 2.397 9.710 ( -4.740 1.133 15.625) 16.367 9.798 ( 2.354 1.927 -0.352) 3.063 9.820 ( 0.032 0.636 6.212) 6.245 10.039 ( 1.148 -3.183 13.670) 14.083 10.090 ( -2.819 -2.502 5.485) 6.655 10.170 ( 0.468 0.675 11.277) 11.307 10.177 ( -0.042 0.735 13.318) 13.338 11.323 ( 1.272 0.402 -6.141) 6.284 11.358 ( -2.074 -0.606 -5.718) 6.113 11.631 ( 0.294 0.366 -4.146) 4.172 11.646 ( -0.771 0.734 -4.826) 4.942 11.944 ( 4.310 0.742 -11.355) 12.168 11.997 ( 3.766 2.345 5.280) 6.897 12.070 ( -3.003 -2.288 -5.920) 7.021 12.147 ( -5.625 -0.251 9.163) 10.755 12.430 ( -0.121 -2.679 0.301) 2.699 12.438 ( -0.802 -2.379 0.388) 2.540 12.870 ( 4.941 0.126 -11.055) 12.109 12.992 ( -6.404 -2.858 -6.277) 9.411 13.295 ( 1.132 -0.804 -5.537) 5.709 13.343 ( -2.859 -1.473 -6.450) 7.207 13.633 ( 0.711 1.092 -2.520) 2.837 13.635 ( 0.558 1.120 -2.577) 2.865 ======================= Grid point 62 (18/30) ======================= q-point: ( 0.40 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 4.609 4.609 -5.991) 8.853 1.297 ( 6.010 6.010 4.534) 9.634 1.316 ( -1.202 -1.202 -7.045) 7.247 1.503 ( -9.148 -9.148 -2.924) 13.263 1.868 ( -2.299 -2.299 7.474) 8.150 1.929 ( -6.606 -6.606 4.076) 10.193 1.936 ( 5.042 5.042 4.116) 8.234 2.031 ( 0.468 0.468 6.015) 6.051 2.088 ( 3.629 3.629 5.806) 7.749 2.244 ( -6.017 -6.017 3.462) 9.187 2.387 ( 5.227 5.227 -3.560) 8.204 2.450 ( -0.549 -0.549 -9.110) 9.143 2.515 ( 4.887 4.887 -0.416) 6.924 2.542 ( 3.204 3.204 -3.001) 5.435 2.664 ( 1.653 1.653 2.925) 3.745 2.731 ( -3.299 -3.299 7.788) 9.078 2.854 ( 2.190 2.190 -4.281) 5.284 2.873 ( 1.480 1.480 -5.095) 5.508 2.986 ( 5.667 5.667 6.839) 10.536 3.059 ( 4.693 4.693 1.793) 6.874 3.077 ( 1.108 1.108 3.940) 4.240 3.165 ( -0.211 -0.211 1.965) 1.987 3.290 ( 0.768 0.768 2.595) 2.813 3.355 ( -3.611 -3.611 -6.286) 8.099 3.441 ( -0.701 -0.701 9.782) 9.832 3.467 ( -0.188 -0.188 11.228) 11.231 3.559 ( -6.595 -6.595 4.456) 10.337 3.583 ( -6.807 -6.807 6.301) 11.506 3.994 ( -2.593 -2.593 -1.630) 4.012 4.003 ( -3.299 -3.299 -2.070) 5.104 4.225 ( 5.810 5.810 10.677) 13.473 4.320 ( -0.060 -0.060 9.558) 9.559 4.328 ( 4.106 4.106 8.894) 10.622 4.383 ( 2.440 2.440 7.453) 8.213 4.449 ( -1.591 -1.591 5.792) 6.214 4.537 ( -6.956 -6.956 7.845) 12.583 4.845 ( 3.154 3.154 -5.521) 7.098 4.865 ( 1.541 1.541 -5.742) 6.142 4.894 ( 1.416 1.416 2.405) 3.130 4.942 ( -3.100 -3.100 5.198) 6.800 5.152 ( 3.747 3.747 7.372) 9.079 5.230 ( -0.781 -0.781 5.309) 5.423 5.251 ( -3.114 -3.114 9.093) 10.104 5.283 ( -2.988 -2.988 7.761) 8.837 5.791 ( 0.773 0.773 -4.018) 4.164 5.833 ( -3.077 -3.077 -4.153) 6.016 6.113 ( 1.924 1.924 16.693) 16.913 6.132 ( 0.185 0.185 16.164) 16.166 6.436 ( 3.517 3.517 -0.802) 5.039 6.468 ( -0.492 -0.492 5.206) 5.252 6.481 ( 4.386 4.386 1.007) 6.284 6.570 ( -0.269 -0.269 -7.313) 7.323 6.828 ( 2.150 2.150 -0.757) 3.134 6.908 ( -2.850 -2.850 -1.089) 4.175 7.091 ( 2.550 2.550 3.486) 5.016 7.149 ( 0.371 0.371 -3.226) 3.268 7.197 ( -2.800 -2.800 5.038) 6.408 7.232 ( -3.179 -3.179 1.694) 4.805 7.422 ( 1.966 1.966 -7.035) 7.565 7.469 ( -2.091 -2.091 -8.649) 9.140 7.643 ( 0.420 0.420 -0.040) 0.595 7.649 ( 0.243 0.243 0.294) 0.452 7.852 ( 4.292 4.292 -1.644) 6.289 7.875 ( 4.013 4.013 0.001) 5.675 8.016 ( 0.353 0.353 -2.455) 2.505 8.063 ( -2.032 -2.032 -0.383) 2.899 8.188 ( 0.733 0.733 -1.993) 2.246 8.204 ( -0.539 -0.539 -4.243) 4.311 8.207 ( 0.845 0.845 6.636) 6.743 8.252 ( -3.059 -3.059 6.533) 7.836 8.784 ( 0.650 0.650 3.560) 3.677 8.800 ( -0.564 -0.564 2.682) 2.798 9.084 ( 4.003 4.003 2.043) 6.018 9.162 ( -1.923 -1.923 4.607) 5.349 9.333 ( -0.464 -0.464 -7.249) 7.278 9.376 ( -3.442 -3.442 -5.676) 7.478 9.615 ( 1.959 1.959 -5.690) 6.328 9.622 ( 1.300 1.300 2.929) 3.458 9.682 ( 1.500 1.500 11.238) 11.437 9.717 ( -1.217 -1.217 18.125) 18.207 9.831 ( 2.828 2.828 2.617) 4.780 9.870 ( 1.690 1.690 -8.683) 9.006 9.968 ( -1.872 -1.872 15.596) 15.819 10.017 ( -4.154 -4.154 5.139) 7.805 10.185 ( 0.538 0.538 12.673) 12.696 10.189 ( 0.215 0.215 13.578) 13.581 11.332 ( 0.411 0.411 -6.025) 6.053 11.343 ( -0.689 -0.689 -5.859) 5.940 11.647 ( 0.974 0.974 -4.719) 4.916 11.658 ( 0.114 0.114 -5.197) 5.199 11.971 ( 1.820 1.820 -11.511) 11.796 12.016 ( -2.190 -2.190 -11.724) 12.126 12.060 ( 2.911 2.911 15.416) 15.957 12.120 ( -2.352 -2.352 15.829) 16.175 12.379 ( -1.352 -1.352 -2.405) 3.073 12.387 ( -1.890 -1.890 -1.452) 3.041 12.884 ( 1.363 1.363 -10.928) 11.097 12.928 ( -2.813 -2.813 -9.070) 9.904 13.288 ( 0.323 0.323 -6.808) 6.823 13.309 ( -1.527 -1.527 -7.026) 7.350 13.654 ( 0.667 0.667 -2.083) 2.286 13.655 ( 0.573 0.573 -2.118) 2.268 ======================= Grid point 75 (19/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.000 0.000 9.156) 9.156 1.028 ( -0.000 -0.000 9.156) 9.156 1.597 ( -0.000 0.000 2.738) 2.738 1.597 ( 0.000 0.000 2.738) 2.738 1.873 ( 0.000 0.000 14.109) 14.109 1.979 ( -0.000 0.000 -2.567) 2.567 1.989 ( -0.000 0.000 -2.540) 2.540 1.989 ( -0.000 0.000 -2.540) 2.540 2.274 ( 0.000 0.000 -8.731) 8.731 2.329 ( 0.000 0.000 9.549) 9.549 2.428 ( 0.000 0.000 -1.608) 1.608 2.431 ( 0.000 0.000 0.960) 0.960 2.431 ( 0.000 0.000 0.960) 0.960 2.453 ( 0.000 0.000 -6.267) 6.267 2.453 ( 0.000 0.000 -6.267) 6.267 2.485 ( 0.000 0.000 23.257) 23.257 2.575 ( 0.000 0.000 -3.575) 3.575 2.586 ( 0.000 0.000 -8.725) 8.725 2.586 ( 0.000 0.000 -8.725) 8.725 2.716 ( -0.000 -0.000 -10.291) 10.291 2.815 ( 0.000 0.000 12.794) 12.794 3.359 ( 0.000 0.000 7.014) 7.014 3.749 ( 0.000 0.000 10.589) 10.589 3.749 ( 0.000 0.000 10.589) 10.589 3.785 ( -0.000 0.000 11.009) 11.009 4.048 ( -0.000 -0.000 10.699) 10.699 4.080 ( -0.000 -0.000 -1.536) 1.536 4.096 ( 0.000 -0.000 -0.677) 0.677 4.096 ( 0.000 0.000 -0.677) 0.677 4.193 ( 0.000 0.000 -14.018) 14.018 4.256 ( 0.000 0.000 6.001) 6.001 4.256 ( 0.000 0.000 6.001) 6.001 4.365 ( 0.000 0.000 -4.979) 4.979 4.391 ( -0.000 -0.000 4.982) 4.982 4.391 ( 0.000 0.000 4.982) 4.982 4.540 ( -0.000 0.000 2.372) 2.372 4.540 ( -0.000 -0.000 2.372) 2.372 4.623 ( 0.000 0.000 -1.120) 1.120 5.040 ( -0.000 0.000 8.150) 8.150 5.291 ( 0.000 0.000 6.765) 6.765 5.418 ( 0.000 0.000 16.744) 16.744 5.527 ( 0.000 0.000 -2.946) 2.946 5.552 ( 0.000 0.000 10.742) 10.742 5.552 ( 0.000 0.000 10.742) 10.742 5.798 ( -0.000 0.000 -4.747) 4.747 6.017 ( -0.000 -0.000 -2.193) 2.193 6.017 ( 0.000 0.000 -2.193) 2.193 6.234 ( 0.000 0.000 -10.049) 10.049 6.234 ( -0.000 0.000 -10.049) 10.049 6.329 ( -0.000 0.000 -0.964) 0.964 6.375 ( 0.000 0.000 20.155) 20.155 6.671 ( 0.000 0.000 -5.366) 5.366 6.764 ( 0.000 0.000 10.684) 10.684 6.764 ( -0.000 0.000 10.684) 10.684 6.907 ( -0.000 0.000 14.242) 14.242 7.104 ( -0.000 -0.000 -4.521) 4.521 7.283 ( -0.000 0.000 10.207) 10.207 7.290 ( -0.000 0.000 -2.557) 2.557 7.290 ( 0.000 0.000 -2.557) 2.557 7.416 ( -0.000 -0.000 -12.228) 12.228 7.443 ( 0.000 0.000 -8.332) 8.332 7.443 ( 0.000 0.000 -8.332) 8.332 7.740 ( -0.000 -0.000 5.343) 5.343 7.817 ( -0.000 0.000 4.210) 4.210 7.817 ( -0.000 0.000 4.210) 4.210 8.179 ( 0.000 0.000 0.123) 0.123 8.216 ( 0.000 0.000 -0.198) 0.198 8.241 ( 0.000 0.000 0.251) 0.251 8.241 ( 0.000 0.000 0.251) 0.251 8.733 ( -0.000 0.000 8.068) 8.068 8.859 ( 0.000 0.000 3.515) 3.515 8.859 ( 0.000 0.000 3.515) 3.515 9.013 ( -0.000 0.000 -9.810) 9.810 9.056 ( 0.000 0.000 6.969) 6.969 9.217 ( 0.000 0.000 -7.026) 7.026 9.217 ( -0.000 0.000 -7.026) 7.026 9.409 ( 0.000 -0.000 -9.031) 9.031 9.488 ( -0.000 0.000 -9.520) 9.520 9.653 ( 0.000 0.000 7.855) 7.855 9.816 ( -0.000 0.000 19.898) 19.898 10.066 ( 0.000 0.000 -4.109) 4.109 10.312 ( 0.000 0.000 25.595) 25.595 10.312 ( -0.000 0.000 25.595) 25.595 10.348 ( 0.000 0.000 8.812) 8.812 10.348 ( 0.000 0.000 8.812) 8.812 10.546 ( 0.000 0.000 24.879) 24.879 11.147 ( -0.000 0.000 -7.543) 7.543 11.387 ( -0.000 -0.000 -5.159) 5.159 11.545 ( 0.000 0.000 -4.984) 4.984 11.545 ( 0.000 0.000 -4.984) 4.984 11.568 ( -0.000 0.000 -14.034) 14.034 11.919 ( 0.000 0.000 -19.767) 19.767 11.919 ( 0.000 0.000 -19.767) 19.767 12.029 ( -0.000 -0.000 9.843) 9.843 12.338 ( -0.000 0.000 -20.050) 20.050 12.623 ( 0.000 0.000 5.967) 5.967 12.623 ( 0.000 0.000 5.967) 5.967 13.025 ( 0.000 0.000 -3.950) 3.950 13.343 ( 0.000 0.000 -4.846) 4.846 13.513 ( 0.000 0.000 -3.465) 3.465 13.513 ( 0.000 0.000 -3.465) 3.465 13.586 ( 0.000 0.000 2.538) 2.538 ======================= Grid point 76 (20/30) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 5.597 0.000 9.179) 10.751 1.162 ( 11.188 0.000 8.138) 13.834 1.544 ( -4.573 0.000 2.180) 5.066 1.709 ( 7.708 0.000 1.632) 7.878 1.857 ( -1.483 0.000 8.452) 8.581 1.907 ( -0.825 0.000 1.564) 1.768 2.039 ( -4.217 0.000 -3.461) 5.456 2.093 ( 7.216 0.000 2.194) 7.542 2.150 ( -4.521 0.000 -2.681) 5.256 2.268 ( -3.284 0.000 2.878) 4.366 2.335 ( -0.749 0.000 -6.401) 6.444 2.417 ( -1.126 0.000 -3.954) 4.111 2.418 ( -3.320 0.000 -3.372) 4.732 2.460 ( 1.803 0.000 9.641) 9.808 2.474 ( 1.814 0.000 1.540) 2.379 2.575 ( 1.943 0.000 -8.128) 8.358 2.614 ( 5.863 0.000 -4.605) 7.456 2.707 ( 8.429 0.000 -2.324) 8.743 2.723 ( 9.467 0.000 2.031) 9.682 2.734 ( 0.647 0.000 -5.463) 5.501 2.893 ( 7.564 0.000 8.866) 11.654 3.304 ( -5.288 0.000 7.710) 9.349 3.637 ( -7.834 0.000 9.561) 12.361 3.678 ( -17.137 0.000 0.178) 17.138 3.752 ( -2.752 0.000 8.480) 8.915 3.791 ( -0.810 0.000 10.999) 11.029 4.037 ( -11.895 0.000 -8.363) 14.540 4.040 ( -6.828 0.000 2.215) 7.178 4.141 ( 6.309 0.000 10.511) 12.259 4.198 ( -2.061 0.000 1.675) 2.656 4.248 ( -0.585 0.000 1.107) 1.252 4.351 ( 0.048 0.000 4.450) 4.450 4.393 ( 6.847 0.000 0.134) 6.848 4.411 ( 2.124 0.000 5.260) 5.672 4.508 ( 8.462 0.000 0.645) 8.486 4.526 ( 3.326 0.000 0.087) 3.327 4.539 ( 1.175 0.000 4.478) 4.629 4.638 ( 0.062 0.000 -1.535) 1.536 5.104 ( 5.658 0.000 7.941) 9.751 5.152 ( -11.127 0.000 7.027) 13.160 5.410 ( -0.577 0.000 15.783) 15.794 5.451 ( -10.375 0.000 -2.533) 10.680 5.544 ( -0.683 0.000 9.025) 9.051 5.592 ( 1.408 0.000 10.131) 10.228 5.675 ( -1.704 0.000 -4.000) 4.348 5.954 ( -6.659 0.000 -4.033) 7.785 6.142 ( 6.044 0.000 -3.457) 6.963 6.230 ( 4.133 0.000 -4.660) 6.229 6.347 ( 7.171 0.000 -1.366) 7.300 6.385 ( 2.848 0.000 13.387) 13.687 6.412 ( 2.174 0.000 -1.579) 2.687 6.618 ( -4.486 0.000 4.830) 6.592 6.750 ( -0.872 0.000 9.939) 9.977 6.787 ( 3.971 0.000 1.274) 4.171 7.006 ( 6.640 0.000 8.151) 10.513 7.153 ( 3.776 0.000 -3.941) 5.457 7.263 ( -1.855 0.000 6.521) 6.779 7.294 ( -0.784 0.000 -3.083) 3.182 7.337 ( -0.268 0.000 -3.045) 3.057 7.377 ( 1.640 0.000 -7.813) 7.983 7.464 ( 3.316 0.000 -7.700) 8.383 7.480 ( 2.128 0.000 -8.191) 8.462 7.709 ( 0.163 0.000 5.370) 5.372 7.805 ( -1.148 0.000 4.778) 4.914 7.927 ( 6.775 0.000 5.218) 8.552 8.088 ( -5.743 0.000 -2.919) 6.442 8.177 ( -3.114 0.000 -2.013) 3.709 8.259 ( 1.622 0.000 1.005) 1.908 8.288 ( 1.791 0.000 3.048) 3.535 8.613 ( -8.414 0.000 4.763) 9.669 8.848 ( -0.610 0.000 3.189) 3.247 8.912 ( -0.276 0.000 5.713) 5.720 8.971 ( -1.139 0.000 0.996) 1.513 9.070 ( 3.970 0.000 -8.555) 9.431 9.181 ( -2.238 0.000 -7.039) 7.387 9.353 ( 6.804 0.000 -2.126) 7.128 9.416 ( -0.424 0.000 -8.675) 8.686 9.511 ( 4.817 0.000 -8.488) 9.760 9.636 ( -1.733 0.000 6.332) 6.565 9.859 ( 3.883 0.000 20.067) 20.440 10.010 ( -4.727 0.000 -2.120) 5.181 10.249 ( -5.521 0.000 23.855) 24.486 10.340 ( -0.354 0.000 9.862) 9.869 10.340 ( 0.438 0.000 15.687) 15.694 10.373 ( 3.720 0.000 16.570) 16.982 10.557 ( 0.224 0.000 24.706) 24.707 11.154 ( 0.694 0.000 -7.477) 7.509 11.333 ( -4.179 0.000 -5.248) 6.708 11.541 ( -0.320 0.000 -4.850) 4.861 11.547 ( -0.242 0.000 -5.717) 5.722 11.596 ( 2.497 0.000 -13.796) 14.020 11.852 ( -4.315 0.000 -16.323) 16.884 11.956 ( 3.271 0.000 -18.878) 19.160 12.109 ( 4.443 0.000 6.405) 7.796 12.318 ( -0.652 0.000 -18.000) 18.012 12.590 ( -2.989 0.000 5.930) 6.641 12.671 ( 4.569 0.000 4.560) 6.455 13.035 ( 0.811 0.000 -3.591) 3.681 13.309 ( -2.884 0.000 -5.333) 6.063 13.457 ( -10.971 0.000 2.839) 11.333 13.533 ( 1.568 0.000 -3.107) 3.480 13.534 ( 1.507 0.000 -3.121) 3.466 ======================= Grid point 77 (21/30) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 7.710 0.000 7.292) 10.613 1.375 ( -0.693 0.000 7.350) 7.382 1.477 ( 7.352 0.000 2.481) 7.759 1.731 ( -8.892 0.000 8.867) 12.558 1.800 ( -4.869 0.000 -4.930) 6.929 1.809 ( -2.385 0.000 4.593) 5.175 2.067 ( 8.235 0.000 2.054) 8.488 2.165 ( -1.702 0.000 1.244) 2.108 2.196 ( 4.608 0.000 -4.478) 6.426 2.246 ( 0.643 0.000 -2.262) 2.351 2.314 ( -0.295 0.000 -5.460) 5.468 2.354 ( -2.735 0.000 -3.228) 4.231 2.422 ( 0.593 0.000 0.367) 0.697 2.443 ( -1.930 0.000 1.568) 2.487 2.586 ( 5.268 0.000 -0.855) 5.337 2.620 ( 1.438 0.000 -7.925) 8.055 2.715 ( 3.150 0.000 -4.696) 5.655 2.737 ( 0.095 0.000 -4.010) 4.011 2.908 ( 11.525 0.000 -3.002) 11.909 2.924 ( 9.260 0.000 8.098) 12.301 3.097 ( 8.750 0.000 6.785) 11.072 3.146 ( -8.967 0.000 9.103) 12.777 3.309 ( -13.571 0.000 -2.579) 13.814 3.432 ( -11.949 0.000 8.098) 14.434 3.725 ( -0.350 0.000 8.055) 8.062 3.765 ( -2.168 0.000 10.194) 10.422 3.843 ( -4.529 0.000 0.247) 4.536 3.850 ( -6.481 0.000 2.659) 7.005 4.194 ( 1.093 0.000 -0.040) 1.094 4.223 ( -1.479 0.000 0.237) 1.498 4.282 ( 5.500 0.000 10.292) 11.669 4.352 ( -0.943 0.000 9.478) 9.525 4.445 ( 0.706 0.000 3.869) 3.933 4.462 ( -0.900 0.000 2.204) 2.380 4.520 ( 3.883 0.000 -2.180) 4.453 4.593 ( -1.297 0.000 -0.504) 1.391 4.655 ( 7.264 0.000 4.789) 8.700 4.820 ( 11.133 0.000 -0.929) 11.171 4.901 ( -8.636 0.000 5.443) 10.208 5.153 ( -14.517 0.000 -2.050) 14.661 5.253 ( 6.504 0.000 7.453) 9.892 5.372 ( -3.728 0.000 12.455) 13.001 5.546 ( 0.795 0.000 8.638) 8.674 5.578 ( -1.980 0.000 9.022) 9.237 5.718 ( 3.849 0.000 -2.528) 4.605 5.817 ( -5.647 0.000 -3.807) 6.810 6.254 ( 4.761 0.000 -3.950) 6.187 6.310 ( 0.991 0.000 0.247) 1.021 6.380 ( 0.681 0.000 14.698) 14.714 6.401 ( -1.651 0.000 2.785) 3.237 6.520 ( 3.087 0.000 1.103) 3.278 6.543 ( -1.686 0.000 6.741) 6.949 6.778 ( 4.680 0.000 4.004) 6.159 6.860 ( 0.045 0.000 -0.280) 0.283 7.111 ( 3.122 0.000 0.214) 3.130 7.192 ( -4.390 0.000 -0.531) 4.422 7.220 ( 3.365 0.000 -4.643) 5.735 7.293 ( -2.777 0.000 -2.482) 3.724 7.311 ( 3.334 0.000 -1.357) 3.599 7.382 ( -2.584 0.000 -4.542) 5.226 7.564 ( 4.565 0.000 -5.039) 6.800 7.575 ( 4.661 0.000 -3.668) 5.931 7.742 ( 1.743 0.000 4.833) 5.137 7.769 ( -1.859 0.000 5.139) 5.465 7.989 ( -2.564 0.000 -4.791) 5.434 8.003 ( -1.754 0.000 -0.323) 1.784 8.167 ( 5.208 0.000 2.428) 5.746 8.282 ( -2.958 0.000 5.342) 6.106 8.314 ( 3.656 0.000 0.844) 3.752 8.431 ( -7.998 0.000 1.675) 8.171 8.840 ( -0.117 0.000 2.692) 2.695 8.856 ( -1.995 0.000 2.320) 3.060 9.016 ( 2.485 0.000 0.015) 2.485 9.069 ( -2.698 0.000 -3.692) 4.572 9.232 ( 5.648 0.000 -9.097) 10.708 9.343 ( -4.451 0.000 -7.940) 9.103 9.480 ( 4.812 0.000 -1.427) 5.019 9.576 ( -3.961 0.000 2.916) 4.919 9.693 ( 9.972 0.000 -4.307) 10.862 9.879 ( -7.459 0.000 -1.941) 7.707 9.970 ( 6.201 0.000 20.352) 21.276 10.112 ( -7.001 0.000 21.815) 22.911 10.336 ( 0.020 0.000 10.910) 10.910 10.340 ( -0.231 0.000 11.622) 11.624 10.464 ( 4.204 0.000 20.749) 21.171 10.535 ( -2.349 0.000 23.259) 23.378 11.182 ( 2.089 0.000 -7.009) 7.314 11.244 ( -3.826 0.000 -6.012) 7.126 11.534 ( -0.233 0.000 -4.782) 4.788 11.537 ( -0.479 0.000 -5.193) 5.215 11.666 ( 4.089 0.000 -15.185) 15.726 11.759 ( -4.531 0.000 -16.319) 16.936 12.039 ( 4.313 0.000 -15.583) 16.169 12.122 ( -2.929 0.000 -7.444) 7.999 12.381 ( 5.988 0.000 -1.873) 6.274 12.504 ( -5.126 0.000 4.879) 7.077 12.818 ( 9.495 0.000 3.873) 10.255 13.016 ( -5.583 0.000 1.641) 5.820 13.232 ( -5.913 0.000 -2.555) 6.442 13.239 ( -3.289 0.000 -5.981) 6.825 13.562 ( 0.866 0.000 -2.727) 2.861 13.562 ( 0.862 0.000 -2.775) 2.906 ======================= Grid point 81 (22/30) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 1.069 1.069 2.651) 3.052 1.284 ( 6.857 6.857 12.688) 15.969 1.452 ( -6.596 -6.596 -0.174) 9.329 1.840 ( -0.699 -0.699 5.328) 5.420 1.843 ( 9.810 9.810 2.082) 14.029 1.966 ( -6.741 -6.741 -0.208) 9.535 2.047 ( 0.499 0.499 -1.582) 1.733 2.052 ( 4.379 4.379 7.882) 10.023 2.171 ( -2.319 -2.319 -1.264) 3.515 2.203 ( -0.016 -0.016 -5.455) 5.455 2.229 ( -2.150 -2.150 -1.618) 3.444 2.356 ( -2.153 -2.153 -1.284) 3.304 2.428 ( -1.340 -1.340 -3.108) 3.640 2.475 ( 0.414 0.414 3.425) 3.474 2.589 ( 0.877 0.877 -8.816) 8.902 2.597 ( 5.960 5.960 -0.578) 8.449 2.664 ( 3.344 3.344 -3.515) 5.893 2.680 ( 5.033 5.033 2.314) 7.485 2.830 ( 5.639 5.639 -5.463) 9.666 2.885 ( 8.732 8.732 -1.574) 12.449 2.932 ( 5.033 5.033 11.276) 13.334 3.253 ( -4.881 -4.881 8.206) 10.723 3.580 ( -10.319 -10.319 -2.141) 14.750 3.592 ( -4.534 -4.534 9.485) 11.449 3.722 ( -1.231 -1.231 10.119) 10.268 3.755 ( -2.882 -2.882 9.941) 10.744 3.930 ( -7.956 -7.956 -5.041) 12.329 3.939 ( -7.014 -7.014 0.075) 9.920 4.144 ( -3.603 -3.603 0.974) 5.187 4.167 ( -4.285 -4.285 2.124) 6.422 4.220 ( 4.920 4.920 10.066) 12.237 4.375 ( 1.780 1.780 6.760) 7.214 4.412 ( 2.287 2.287 6.762) 7.495 4.499 ( -0.727 -0.727 5.927) 6.016 4.503 ( 3.656 3.656 -2.394) 5.697 4.552 ( 1.528 1.528 3.013) 3.707 4.617 ( 9.970 9.970 -2.459) 14.312 4.687 ( 2.061 2.061 -2.593) 3.902 5.067 ( -7.920 -7.920 6.594) 12.998 5.150 ( 4.222 4.222 8.367) 10.279 5.303 ( -8.791 -8.791 2.473) 12.676 5.429 ( -1.532 -1.532 9.925) 10.158 5.531 ( -0.849 -0.849 7.632) 7.726 5.585 ( -1.551 -1.551 10.308) 10.539 5.670 ( 0.603 0.603 -3.095) 3.210 5.929 ( -4.539 -4.539 -4.166) 7.652 6.149 ( 2.941 2.941 -4.085) 5.830 6.292 ( 4.434 4.434 -0.056) 6.271 6.373 ( 3.334 3.334 -7.565) 8.914 6.386 ( 0.839 0.839 18.662) 18.700 6.481 ( 2.891 2.891 0.667) 4.143 6.617 ( -1.134 -1.134 6.582) 6.775 6.758 ( 1.844 1.844 7.140) 7.601 6.821 ( 2.773 2.773 -0.765) 3.995 7.031 ( 2.436 2.436 5.283) 6.307 7.158 ( -0.225 -0.225 -3.656) 3.669 7.266 ( 0.413 0.413 4.720) 4.756 7.300 ( -0.584 -0.584 -4.763) 4.834 7.336 ( -0.321 -0.321 1.165) 1.251 7.366 ( -0.931 -0.931 -9.466) 9.557 7.516 ( 4.206 4.206 -7.871) 9.866 7.521 ( 5.699 5.699 -5.341) 9.669 7.715 ( 0.193 0.193 4.975) 4.983 7.765 ( -1.924 -1.924 4.543) 5.296 7.991 ( 2.316 2.316 3.142) 4.539 8.073 ( 0.218 0.218 -0.963) 1.011 8.165 ( -1.623 -1.623 -2.739) 3.574 8.235 ( -0.945 -0.945 0.928) 1.627 8.293 ( -0.193 -0.193 2.590) 2.605 8.548 ( -5.602 -5.602 4.435) 9.079 8.865 ( 0.308 0.308 3.796) 3.821 8.886 ( -2.317 -2.317 3.508) 4.800 8.942 ( 1.313 1.313 0.248) 1.873 9.128 ( 3.885 3.885 -7.400) 9.216 9.215 ( -0.294 -0.294 -6.840) 6.853 9.392 ( 2.466 2.466 -2.134) 4.089 9.423 ( 1.207 1.207 -2.433) 2.972 9.482 ( -0.133 -0.133 -9.217) 9.219 9.650 ( 0.847 0.847 2.130) 2.444 9.898 ( 3.559 3.559 20.166) 20.785 9.960 ( -4.339 -4.339 -1.627) 6.348 10.233 ( -2.927 -2.927 23.663) 24.023 10.313 ( -0.995 -0.995 13.872) 13.943 10.324 ( -0.977 -0.977 10.074) 10.168 10.410 ( 2.875 2.875 17.152) 17.627 10.565 ( 0.174 0.174 24.626) 24.627 11.162 ( 0.824 0.824 -7.348) 7.440 11.299 ( -2.755 -2.755 -5.394) 6.654 11.540 ( -0.459 -0.459 -5.034) 5.076 11.548 ( 0.194 0.194 -5.123) 5.130 11.614 ( 1.930 1.930 -14.292) 14.550 11.849 ( -2.809 -2.809 -17.917) 18.353 11.942 ( 2.506 2.506 -13.830) 14.277 12.192 ( 5.280 5.280 5.931) 9.536 12.277 ( -2.629 -2.629 -18.821) 19.185 12.578 ( -2.071 -2.071 6.939) 7.532 12.688 ( 2.650 2.650 2.846) 4.705 13.032 ( -0.401 -0.401 -2.898) 2.953 13.277 ( -2.739 -2.739 -5.796) 6.971 13.352 ( -8.805 -8.805 2.221) 12.649 13.552 ( 1.565 1.565 -2.873) 3.627 13.555 ( 1.579 1.579 -2.813) 3.591 ======================= Grid point 82 (23/30) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 6.663 -5.542 -1.199) 8.749 1.297 ( -7.009 -6.583 -0.333) 9.622 1.445 ( 8.302 -1.930 8.905) 12.326 1.668 ( -12.400 -6.530 3.642) 14.480 1.891 ( 1.067 7.449 4.085) 8.562 1.940 ( -2.782 8.492 4.524) 10.016 2.099 ( 6.056 -0.695 0.741) 6.140 2.143 ( 2.007 -0.816 -0.091) 2.168 2.164 ( -1.183 -4.826 1.949) 5.337 2.190 ( -1.073 1.466 -6.335) 6.591 2.259 ( 4.901 -2.163 -3.183) 6.231 2.360 ( -1.520 0.387 -2.670) 3.096 2.397 ( 1.346 -1.349 0.136) 1.910 2.457 ( -2.344 1.268 -1.283) 2.958 2.623 ( 3.623 3.712 -5.785) 7.770 2.684 ( -1.159 4.220 -6.025) 7.446 2.809 ( 9.704 0.715 6.536) 11.722 2.816 ( 8.097 7.281 -6.120) 12.491 2.894 ( 1.082 7.236 1.238) 7.420 3.038 ( 4.441 4.919 -0.007) 6.627 3.071 ( -2.282 -1.325 8.207) 8.621 3.163 ( 4.917 1.674 7.428) 9.064 3.309 ( -10.724 -0.453 -2.142) 10.945 3.446 ( -10.269 0.603 7.876) 12.956 3.676 ( -1.206 -4.145 6.408) 7.727 3.716 ( -2.693 -4.035 8.417) 9.715 3.788 ( -4.001 -5.813 2.905) 7.632 3.800 ( -3.571 -3.670 2.974) 5.922 4.084 ( -0.207 -7.199 -1.424) 7.341 4.111 ( -2.132 -8.220 0.001) 8.492 4.336 ( 4.812 4.213 10.592) 12.373 4.397 ( -0.610 3.777 9.238) 9.999 4.454 ( 1.271 1.194 4.334) 4.672 4.484 ( -1.303 1.845 4.832) 5.334 4.581 ( 5.226 2.312 0.908) 5.786 4.626 ( 3.701 2.151 1.754) 4.626 4.696 ( 0.666 3.843 -2.124) 4.442 4.832 ( 1.581 0.280 1.440) 2.156 4.872 ( -1.338 -2.014 2.434) 3.430 5.082 ( -10.874 -5.414 -1.301) 12.217 5.275 ( 6.451 2.131 8.556) 10.925 5.389 ( -3.375 0.875 11.502) 12.019 5.514 ( -0.464 -2.661 8.391) 8.816 5.532 ( -2.321 -3.895 9.356) 10.397 5.712 ( 3.373 -0.357 -3.155) 4.632 5.809 ( -5.664 -1.422 -3.582) 6.851 6.248 ( 5.549 1.400 -4.552) 7.313 6.338 ( -1.688 3.118 -0.471) 3.577 6.404 ( 1.268 2.077 13.291) 13.512 6.419 ( 0.032 1.510 7.070) 7.229 6.542 ( 3.040 1.103 2.189) 3.905 6.586 ( -1.429 1.876 6.588) 6.997 6.810 ( 3.861 2.567 2.453) 5.245 6.878 ( 0.040 1.345 -1.563) 2.062 7.081 ( 1.874 -1.657 -0.629) 2.579 7.126 ( -2.081 -3.859 -3.356) 5.522 7.268 ( 0.176 2.320 -1.820) 2.954 7.292 ( -1.004 0.522 -1.016) 1.521 7.323 ( 1.113 0.007 -0.876) 1.417 7.355 ( -1.113 -2.166 -2.926) 3.806 7.627 ( 4.587 5.359 -4.657) 8.453 7.647 ( 4.088 5.714 -3.193) 7.717 7.725 ( 0.539 -1.905 4.473) 4.892 7.743 ( -0.046 -0.409 2.675) 2.707 7.968 ( -0.486 -1.038 -4.474) 4.618 8.047 ( -5.733 2.407 -2.161) 6.583 8.186 ( 4.374 0.064 3.156) 5.394 8.233 ( -0.069 -4.206 1.215) 4.378 8.297 ( 1.925 -1.116 1.753) 2.833 8.407 ( -7.100 -1.391 3.560) 8.063 8.856 ( -0.077 1.176 3.167) 3.379 8.863 ( -0.474 0.833 4.376) 4.479 9.014 ( 4.612 0.935 -1.364) 4.899 9.120 ( -4.939 3.694 -3.859) 7.276 9.246 ( 4.597 0.636 -7.679) 8.973 9.342 ( -4.243 -0.414 -5.962) 7.329 9.487 ( 3.225 0.524 -1.846) 3.753 9.531 ( 0.388 -3.263 0.129) 3.289 9.703 ( 5.604 0.874 -4.177) 7.044 9.843 ( -6.538 -2.951 -2.849) 7.718 9.999 ( 5.772 2.596 20.534) 21.487 10.128 ( -6.150 1.076 21.561) 22.446 10.307 ( -0.059 -2.820 12.027) 12.353 10.309 ( -0.364 -2.174 11.074) 11.291 10.481 ( 3.586 1.512 20.525) 20.891 10.545 ( -2.179 0.616 23.321) 23.431 11.189 ( 1.784 0.612 -6.830) 7.086 11.238 ( -2.775 -0.675 -6.018) 6.661 11.536 ( 0.202 0.286 -4.849) 4.862 11.545 ( -0.460 0.670 -4.917) 4.984 11.674 ( 3.700 0.882 -15.123) 15.594 11.762 ( -4.488 -0.159 -16.275) 16.883 12.039 ( 5.533 0.915 -14.427) 15.478 12.156 ( -5.308 2.070 -12.531) 13.766 12.363 ( 7.140 -1.067 2.845) 7.760 12.497 ( -5.325 -0.871 6.700) 8.603 12.797 ( 7.638 -1.468 2.647) 8.216 12.975 ( -6.934 -3.876 2.414) 8.302 13.193 ( -3.049 -2.880 -4.373) 6.059 13.212 ( -2.963 -2.198 -6.429) 7.413 13.582 ( 0.926 1.573 -2.473) 3.074 13.583 ( 0.799 1.594 -2.462) 3.040 ======================= Grid point 87 (24/30) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 0.325 0.325 -8.827) 8.839 1.158 ( -5.863 -5.863 -8.475) 11.856 1.426 ( 1.000 1.000 8.481) 8.598 1.511 ( -6.872 -6.872 4.184) 10.580 2.007 ( -0.630 -0.630 5.987) 6.053 2.024 ( 4.361 4.361 1.730) 6.406 2.025 ( -2.003 -2.003 5.825) 6.477 2.114 ( -2.627 -2.627 -2.340) 4.391 2.222 ( 2.668 2.668 7.091) 8.032 2.236 ( 4.564 4.564 -3.462) 7.324 2.249 ( 0.692 0.692 -6.741) 6.812 2.327 ( -3.022 -3.022 4.278) 6.047 2.424 ( 2.854 2.854 -6.065) 7.285 2.468 ( -0.809 -0.809 -5.126) 5.252 2.714 ( 4.426 4.426 -5.800) 8.533 2.759 ( 1.418 1.418 -5.848) 6.183 2.853 ( 4.010 4.010 10.460) 11.898 2.944 ( -3.258 -3.258 7.903) 9.148 2.994 ( 9.530 9.530 -5.882) 14.705 3.118 ( 1.616 1.616 -0.860) 2.442 3.125 ( 3.940 3.940 2.478) 6.098 3.236 ( 6.038 6.038 8.094) 11.765 3.242 ( -5.619 -5.619 -3.584) 8.718 3.407 ( -5.185 -5.185 8.285) 11.064 3.594 ( -2.819 -2.819 3.208) 5.117 3.616 ( -5.698 -5.698 1.931) 8.286 3.677 ( -0.644 -0.644 9.072) 9.118 3.719 ( -3.464 -3.464 7.094) 8.621 3.969 ( -3.251 -3.251 -1.287) 4.774 3.972 ( -3.505 -3.505 -0.641) 4.998 4.427 ( 3.679 3.679 8.584) 10.037 4.466 ( 0.329 0.329 5.089) 5.110 4.492 ( 3.367 3.367 7.338) 8.748 4.553 ( 2.225 2.225 8.981) 9.516 4.563 ( 0.607 0.607 5.441) 5.509 4.665 ( -1.891 -1.891 2.909) 3.952 4.751 ( 1.327 1.327 -3.816) 4.252 4.782 ( -2.371 -2.371 -0.324) 3.369 4.892 ( 2.899 2.899 -1.423) 4.339 4.971 ( -4.655 -4.655 -0.913) 6.646 5.337 ( 3.597 3.597 9.393) 10.682 5.401 ( -0.329 -0.329 10.427) 10.437 5.442 ( -3.173 -3.173 9.421) 10.435 5.457 ( -2.548 -2.548 8.795) 9.504 5.715 ( 0.955 0.955 -3.302) 3.568 5.757 ( -2.821 -2.821 -3.200) 5.114 6.334 ( 5.925 5.925 -5.642) 10.102 6.427 ( 0.219 0.219 -6.427) 6.435 6.437 ( 2.163 2.163 12.713) 13.076 6.446 ( 1.416 1.416 15.715) 15.842 6.538 ( -0.021 -0.021 2.210) 2.210 6.585 ( -2.095 -2.095 4.537) 5.418 6.851 ( 1.490 1.490 2.831) 3.530 6.887 ( -1.219 -1.219 -0.513) 1.798 7.074 ( -0.296 -0.296 -4.109) 4.130 7.074 ( 0.314 0.314 -3.414) 3.443 7.301 ( 0.390 0.390 -5.105) 5.134 7.304 ( 0.211 0.211 5.064) 5.073 7.311 ( -0.499 -0.499 5.904) 5.946 7.315 ( -0.870 -0.870 -6.375) 6.493 7.680 ( -0.295 -0.295 3.225) 3.252 7.689 ( -1.005 -1.005 3.185) 3.488 7.775 ( 6.965 6.965 -5.174) 11.126 7.847 ( 6.387 6.387 -2.456) 9.361 7.929 ( -1.368 -1.368 -5.687) 6.007 8.064 ( -5.943 -5.943 -0.206) 8.407 8.110 ( -0.785 -0.785 -4.616) 4.747 8.148 ( -3.057 -3.057 -2.293) 4.893 8.326 ( 2.881 2.881 5.207) 6.612 8.378 ( -1.822 -1.822 5.860) 6.402 8.874 ( 0.571 0.571 5.140) 5.203 8.879 ( 0.218 0.218 4.787) 4.797 9.083 ( 5.402 5.402 -2.875) 8.162 9.186 ( -0.756 -0.756 -7.212) 7.290 9.231 ( 0.600 0.600 0.625) 1.054 9.302 ( -3.433 -3.433 -0.910) 4.940 9.485 ( 0.187 0.187 -8.102) 8.107 9.499 ( -0.486 -0.486 -3.144) 3.218 9.731 ( 1.900 1.900 -4.579) 5.309 9.780 ( -2.730 -2.730 -4.199) 5.704 10.069 ( 3.776 3.776 20.799) 21.473 10.133 ( -1.404 -1.404 21.958) 22.047 10.251 ( -1.425 -1.425 11.402) 11.579 10.263 ( -1.901 -1.901 11.860) 12.161 10.519 ( 1.820 1.820 21.437) 21.591 10.547 ( -0.650 -0.650 22.767) 22.785 11.203 ( 0.640 0.640 -6.512) 6.574 11.219 ( -0.935 -0.935 -6.206) 6.345 11.548 ( 0.752 0.752 -4.777) 4.894 11.556 ( 0.146 0.146 -4.838) 4.842 11.703 ( 1.738 1.738 -15.157) 15.355 11.741 ( -1.680 -1.680 -15.604) 15.783 12.090 ( 3.521 3.521 -16.369) 17.109 12.159 ( -2.214 -2.214 -18.828) 19.087 12.378 ( 2.971 2.971 11.838) 12.562 12.455 ( -3.289 -3.289 11.039) 11.979 12.791 ( 1.608 1.608 0.677) 2.373 12.870 ( -5.315 -5.315 1.981) 7.773 13.150 ( -0.666 -0.666 -6.841) 6.906 13.165 ( -1.835 -1.835 -7.116) 7.575 13.611 ( 0.896 0.896 -2.083) 2.438 13.612 ( 0.825 0.825 -2.082) 2.387 ======================= Grid point 100 (25/30) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 0.000 0.000 1.745) 1.745 1.126 ( 0.000 0.000 1.745) 1.745 1.663 ( 0.000 0.000 2.192) 2.192 1.663 ( 0.000 0.000 2.192) 2.192 1.945 ( -0.000 -0.000 -0.798) 0.798 2.014 ( 0.000 -0.000 5.025) 5.025 2.014 ( 0.000 0.000 5.025) 5.025 2.134 ( -0.000 -0.000 -4.180) 4.180 2.139 ( 0.000 -0.000 11.487) 11.487 2.276 ( 0.000 0.000 -9.644) 9.644 2.276 ( 0.000 0.000 -9.644) 9.644 2.407 ( 0.000 0.000 -0.534) 0.534 2.415 ( -0.000 0.000 1.967) 1.967 2.448 ( 0.000 0.000 0.820) 0.820 2.448 ( 0.000 0.000 0.820) 0.820 2.485 ( -0.000 -0.000 -2.363) 2.363 2.485 ( 0.000 0.000 -2.363) 2.363 2.503 ( -0.000 0.000 -10.060) 10.060 2.533 ( -0.000 0.000 -0.937) 0.937 2.756 ( 0.000 0.000 4.599) 4.599 3.204 ( 0.000 0.000 20.594) 20.594 3.460 ( -0.000 0.000 2.791) 2.791 3.874 ( 0.000 0.000 -15.903) 15.903 3.899 ( -0.000 0.000 4.143) 4.143 3.899 ( 0.000 0.000 4.143) 4.143 3.941 ( 0.000 0.000 4.257) 4.257 4.059 ( 0.000 0.000 -0.577) 0.577 4.076 ( -0.000 0.000 -0.839) 0.839 4.076 ( -0.000 0.000 -0.839) 0.839 4.211 ( 0.000 0.000 4.937) 4.937 4.297 ( 0.000 0.000 -1.850) 1.850 4.325 ( 0.000 0.000 1.533) 1.533 4.325 ( 0.000 0.000 1.533) 1.533 4.473 ( -0.000 0.000 2.153) 2.153 4.473 ( -0.000 -0.000 2.153) 2.153 4.587 ( 0.000 0.000 1.909) 1.909 4.587 ( -0.000 -0.000 1.909) 1.909 4.597 ( 0.000 0.000 -1.126) 1.126 5.173 ( -0.000 -0.000 4.389) 4.389 5.387 ( 0.000 0.000 2.576) 2.576 5.474 ( 0.000 0.000 -2.032) 2.032 5.677 ( 0.000 0.000 7.930) 7.930 5.723 ( -0.000 0.000 -2.274) 2.274 5.754 ( 0.000 0.000 8.770) 8.770 5.754 ( 0.000 0.000 8.770) 8.770 5.980 ( -0.000 0.000 -1.806) 1.806 5.980 ( -0.000 0.000 -1.806) 1.806 6.046 ( -0.000 0.000 -7.604) 7.604 6.046 ( 0.000 -0.000 -7.604) 7.604 6.315 ( 0.000 0.000 -0.394) 0.394 6.572 ( 0.000 0.000 -3.609) 3.609 6.738 ( -0.000 0.000 14.734) 14.734 6.987 ( 0.000 0.000 11.365) 11.365 6.987 ( 0.000 0.000 11.365) 11.365 7.040 ( 0.000 0.000 -1.730) 1.730 7.116 ( -0.000 -0.000 5.861) 5.861 7.173 ( 0.000 0.000 -11.267) 11.267 7.230 ( 0.000 -0.000 -7.868) 7.868 7.230 ( 0.000 -0.000 -7.868) 7.868 7.270 ( 0.000 -0.000 -3.942) 3.942 7.270 ( -0.000 0.000 -3.942) 3.942 7.435 ( 0.000 0.000 4.388) 4.388 7.831 ( 0.000 0.000 3.021) 3.021 7.882 ( -0.000 -0.000 1.869) 1.869 7.882 ( 0.000 0.000 1.869) 1.869 8.158 ( -0.000 -0.000 -1.165) 1.165 8.214 ( -0.000 0.000 -0.042) 0.042 8.239 ( -0.000 0.000 -0.215) 0.215 8.239 ( 0.000 0.000 -0.215) 0.215 8.852 ( -0.000 0.000 3.378) 3.378 8.854 ( -0.000 -0.000 -5.024) 5.024 8.938 ( -0.000 0.000 3.713) 3.713 8.938 ( 0.000 0.000 3.713) 3.713 9.097 ( 0.000 -0.000 -4.634) 4.634 9.097 ( 0.000 0.000 -4.634) 4.634 9.168 ( 0.000 0.000 3.084) 3.084 9.290 ( -0.000 -0.000 -2.660) 2.660 9.342 ( -0.000 -0.000 -4.288) 4.288 9.801 ( 0.000 0.000 6.318) 6.318 9.976 ( 0.000 0.000 -4.573) 4.573 10.146 ( 0.000 0.000 10.896) 10.896 10.472 ( 0.000 0.000 3.483) 3.483 10.472 ( 0.000 0.000 3.483) 3.483 10.804 ( 0.000 -0.000 21.185) 21.185 10.804 ( -0.000 -0.000 21.185) 21.185 10.986 ( 0.000 0.000 16.333) 16.333 11.029 ( -0.000 0.000 -3.587) 3.587 11.309 ( 0.000 0.000 -2.292) 2.292 11.321 ( 0.000 0.000 -8.664) 8.664 11.466 ( 0.000 0.000 -3.580) 3.580 11.466 ( 0.000 0.000 -3.580) 3.580 11.515 ( 0.000 0.000 -17.500) 17.500 11.515 ( -0.000 0.000 -17.500) 17.500 11.967 ( 0.000 0.000 -14.418) 14.418 12.168 ( -0.000 0.000 3.804) 3.804 12.711 ( 0.000 0.000 2.519) 2.519 12.711 ( 0.000 0.000 2.519) 2.519 12.970 ( 0.000 0.000 -1.462) 1.462 13.271 ( -0.000 -0.000 -2.072) 2.072 13.461 ( -0.000 -0.000 -1.539) 1.539 13.461 ( 0.000 0.000 -1.539) 1.539 13.621 ( 0.000 0.000 0.899) 0.899 ======================= Grid point 101 (26/30) ======================= q-point: ( 0.20 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 5.968 0.000 2.426) 6.442 1.246 ( 10.128 0.000 1.294) 10.210 1.596 ( -5.517 0.000 1.856) 5.821 1.747 ( 5.456 0.000 1.331) 5.616 1.938 ( -0.177 0.000 -0.031) 0.179 2.009 ( -0.751 0.000 8.222) 8.256 2.034 ( 2.523 0.000 4.271) 4.960 2.123 ( -2.259 0.000 -0.206) 2.268 2.219 ( -3.198 0.000 -5.153) 6.065 2.221 ( -6.023 0.000 -3.852) 7.150 2.233 ( 4.176 0.000 6.404) 7.645 2.293 ( 1.873 0.000 -7.802) 8.024 2.327 ( -3.226 0.000 -2.446) 4.048 2.460 ( -0.793 0.000 -3.497) 3.586 2.470 ( 0.721 0.000 -1.852) 1.987 2.503 ( 2.618 0.000 0.845) 2.751 2.552 ( 3.950 0.000 -1.600) 4.262 2.564 ( 2.567 0.000 -6.306) 6.809 2.684 ( 8.808 0.000 -0.506) 8.823 2.851 ( 8.430 0.000 3.084) 8.976 3.239 ( 3.556 0.000 18.997) 19.327 3.414 ( -4.477 0.000 3.022) 5.402 3.658 ( -20.150 0.000 -0.854) 20.168 3.778 ( -8.096 0.000 3.993) 9.027 3.784 ( -6.760 0.000 -12.579) 14.280 3.902 ( -0.008 0.000 2.994) 2.994 3.950 ( -0.892 0.000 4.519) 4.606 4.051 ( -4.324 0.000 -0.229) 4.330 4.214 ( -6.450 0.000 0.279) 6.456 4.249 ( -0.014 0.000 -0.509) 0.510 4.306 ( 7.159 0.000 4.963) 8.711 4.349 ( 1.980 0.000 -0.393) 2.019 4.461 ( 12.125 0.000 1.462) 12.213 4.486 ( 1.080 0.000 1.921) 2.204 4.493 ( 4.882 0.000 0.157) 4.884 4.574 ( -1.164 0.000 2.160) 2.454 4.603 ( -0.491 0.000 -0.793) 0.933 4.622 ( 3.235 0.000 2.166) 3.893 5.227 ( 4.826 0.000 3.647) 6.049 5.251 ( -11.012 0.000 2.706) 11.339 5.438 ( -11.210 0.000 1.806) 11.355 5.530 ( -2.290 0.000 -5.492) 5.950 5.660 ( -1.734 0.000 8.024) 8.209 5.767 ( 0.847 0.000 7.610) 7.657 5.777 ( -0.568 0.000 7.755) 7.776 5.878 ( -8.013 0.000 -3.734) 8.841 6.050 ( 4.233 0.000 -5.260) 6.752 6.113 ( 8.401 0.000 -5.324) 9.946 6.249 ( 13.424 0.000 -2.702) 13.694 6.377 ( 1.494 0.000 -1.256) 1.952 6.633 ( 6.231 0.000 -1.210) 6.347 6.724 ( -1.144 0.000 14.211) 14.257 6.910 ( -4.180 0.000 8.224) 9.225 6.949 ( -3.242 0.000 8.912) 9.483 7.069 ( -1.106 0.000 -3.812) 3.969 7.118 ( -3.728 0.000 -10.907) 11.527 7.152 ( 2.532 0.000 3.474) 4.299 7.244 ( 2.954 0.000 -1.598) 3.359 7.253 ( 0.809 0.000 -6.269) 6.321 7.332 ( 5.625 0.000 -4.203) 7.022 7.356 ( 7.471 0.000 -2.703) 7.945 7.434 ( -0.257 0.000 4.030) 4.038 7.794 ( -0.291 0.000 2.655) 2.671 7.879 ( -0.446 0.000 2.265) 2.308 8.012 ( 8.335 0.000 2.792) 8.791 8.028 ( -7.968 0.000 -2.269) 8.284 8.142 ( -5.332 0.000 -1.322) 5.493 8.265 ( 1.657 0.000 -0.016) 1.657 8.319 ( 3.506 0.000 0.517) 3.544 8.683 ( -10.435 0.000 1.999) 10.625 8.896 ( 2.187 0.000 -0.997) 2.404 8.956 ( 2.568 0.000 0.337) 2.590 8.958 ( -6.408 0.000 -0.698) 6.446 9.020 ( 2.199 0.000 3.321) 3.983 9.059 ( -2.682 0.000 -4.923) 5.606 9.283 ( -0.527 0.000 -4.099) 4.133 9.359 ( 6.925 0.000 1.256) 7.038 9.386 ( 8.275 0.000 -3.664) 9.050 9.771 ( -2.939 0.000 6.282) 6.936 9.930 ( -4.303 0.000 -4.717) 6.384 10.191 ( 4.171 0.000 10.936) 11.705 10.465 ( -0.795 0.000 3.731) 3.815 10.489 ( 1.257 0.000 3.984) 4.178 10.706 ( -7.126 0.000 17.827) 19.199 10.826 ( 2.165 0.000 20.286) 20.401 11.011 ( 0.467 0.000 17.588) 17.594 11.037 ( 0.904 0.000 -2.810) 2.951 11.252 ( -4.468 0.000 -2.429) 5.086 11.337 ( 1.428 0.000 -9.145) 9.256 11.464 ( -0.280 0.000 -4.452) 4.460 11.464 ( -0.344 0.000 -4.370) 4.384 11.493 ( -1.855 0.000 -14.627) 14.744 11.571 ( 4.573 0.000 -15.900) 16.545 11.925 ( -3.944 0.000 -14.882) 15.396 12.251 ( 7.487 0.000 3.375) 8.212 12.680 ( -2.891 0.000 2.649) 3.921 12.753 ( 4.255 0.000 2.584) 4.978 12.982 ( 1.353 0.000 -1.506) 2.024 13.228 ( -3.595 0.000 -2.401) 4.323 13.484 ( 1.003 0.000 -1.053) 1.454 13.487 ( 1.948 0.000 -1.365) 2.378 13.501 ( -10.001 0.000 0.801) 10.033 ======================= Grid point 102 (27/30) ======================= q-point: ( 0.40 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 6.181 0.000 2.345) 6.611 1.465 ( -6.180 0.000 1.892) 6.463 1.491 ( 11.920 0.000 -0.110) 11.920 1.724 ( -8.500 0.000 -1.961) 8.724 1.908 ( -0.103 0.000 7.105) 7.106 1.957 ( -3.645 0.000 9.150) 9.849 2.083 ( 0.987 0.000 -1.060) 1.448 2.131 ( -3.266 0.000 -5.133) 6.083 2.183 ( 5.397 0.000 -0.661) 5.437 2.221 ( 5.430 0.000 1.276) 5.578 2.249 ( -2.764 0.000 -3.551) 4.500 2.313 ( -0.959 0.000 5.947) 6.024 2.370 ( 4.831 0.000 -7.188) 8.661 2.437 ( -1.491 0.000 -4.225) 4.481 2.496 ( 1.744 0.000 -1.765) 2.481 2.528 ( -0.686 0.000 -0.769) 1.031 2.635 ( 3.342 0.000 -4.204) 5.371 2.636 ( 3.182 0.000 -2.595) 4.106 2.869 ( 10.853 0.000 -1.024) 10.901 3.060 ( 10.390 0.000 3.291) 10.899 3.207 ( -18.794 0.000 0.326) 18.797 3.272 ( -8.812 0.000 3.315) 9.415 3.386 ( 7.539 0.000 10.895) 13.249 3.590 ( -9.803 0.000 5.941) 11.463 3.703 ( 1.144 0.000 -6.994) 7.087 3.848 ( -11.326 0.000 -0.841) 11.358 3.906 ( 0.480 0.000 3.463) 3.496 3.924 ( -1.239 0.000 3.969) 4.158 4.180 ( 1.556 0.000 -0.686) 1.700 4.225 ( -2.103 0.000 0.032) 2.103 4.424 ( 4.805 0.000 -0.675) 4.852 4.444 ( 4.599 0.000 5.117) 6.880 4.503 ( 0.404 0.000 1.688) 1.736 4.506 ( 0.555 0.000 2.026) 2.100 4.540 ( -1.801 0.000 2.648) 3.203 4.550 ( -3.723 0.000 -2.353) 4.404 4.751 ( 9.154 0.000 3.011) 9.637 4.795 ( 14.810 0.000 -0.824) 14.833 4.991 ( -12.663 0.000 2.651) 12.938 5.110 ( -15.042 0.000 -1.383) 15.105 5.386 ( 8.148 0.000 4.775) 9.444 5.567 ( -7.876 0.000 6.956) 10.508 5.581 ( 3.916 0.000 -2.662) 4.736 5.672 ( -5.110 0.000 -1.676) 5.378 5.788 ( 1.105 0.000 6.252) 6.349 5.812 ( -1.149 0.000 4.020) 4.181 6.152 ( 5.021 0.000 -4.730) 6.898 6.228 ( -0.549 0.000 -4.327) 4.361 6.421 ( 4.936 0.000 -0.506) 4.962 6.463 ( 4.437 0.000 -0.993) 4.547 6.712 ( 1.085 0.000 12.955) 13.000 6.739 ( 1.048 0.000 10.142) 10.196 6.878 ( 1.664 0.000 1.281) 2.100 6.888 ( -1.459 0.000 4.467) 4.699 6.990 ( -3.712 0.000 -8.887) 9.631 7.029 ( -4.658 0.000 -10.247) 11.256 7.204 ( 2.338 0.000 0.584) 2.410 7.245 ( -1.396 0.000 -2.997) 3.306 7.342 ( 4.846 0.000 2.627) 5.512 7.414 ( -1.912 0.000 3.344) 3.853 7.474 ( 6.757 0.000 -3.335) 7.535 7.520 ( 4.905 0.000 -1.718) 5.197 7.819 ( 2.040 0.000 2.429) 3.172 7.849 ( -1.836 0.000 2.862) 3.400 7.902 ( -2.310 0.000 -3.432) 4.137 7.978 ( -7.930 0.000 -1.245) 8.027 8.224 ( 10.034 0.000 2.104) 10.253 8.314 ( 2.951 0.000 -0.356) 2.973 8.349 ( -0.913 0.000 1.355) 1.634 8.457 ( -10.714 0.000 1.041) 10.765 8.869 ( -1.616 0.000 -0.446) 1.677 8.885 ( -2.184 0.000 1.353) 2.569 9.005 ( 0.702 0.000 -1.985) 2.105 9.026 ( -0.935 0.000 0.765) 1.208 9.089 ( 6.039 0.000 -4.323) 7.427 9.213 ( -5.047 0.000 -4.028) 6.458 9.519 ( 8.164 0.000 4.057) 9.116 9.606 ( 10.484 0.000 -4.434) 11.383 9.675 ( -6.192 0.000 5.941) 8.581 9.801 ( -7.880 0.000 -5.048) 9.359 10.307 ( 6.395 0.000 10.534) 12.323 10.425 ( -3.739 0.000 6.429) 7.437 10.515 ( 1.284 0.000 6.126) 6.259 10.568 ( -4.820 0.000 12.391) 13.295 10.895 ( 4.195 0.000 18.776) 19.239 10.981 ( -3.286 0.000 18.536) 18.825 11.071 ( 2.684 0.000 -3.332) 4.278 11.151 ( -4.685 0.000 -2.818) 5.467 11.379 ( 2.470 0.000 -10.632) 10.915 11.434 ( -2.560 0.000 -12.280) 12.544 11.460 ( 0.038 0.000 -3.244) 3.244 11.465 ( -0.491 0.000 -3.414) 3.449 11.685 ( 6.033 0.000 -15.690) 16.810 11.815 ( -6.093 0.000 -15.296) 16.465 12.438 ( 8.917 0.000 2.886) 9.373 12.591 ( -5.632 0.000 2.765) 6.274 12.905 ( 10.486 0.000 3.360) 11.012 13.030 ( 2.669 0.000 -0.178) 2.675 13.140 ( -4.252 0.000 -3.380) 5.432 13.214 ( -14.393 0.000 0.163) 14.394 13.521 ( 1.067 0.000 -1.229) 1.627 13.521 ( 0.995 0.000 -1.195) 1.555 ======================= Grid point 106 (28/30) ======================= q-point: ( 0.20 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -2.583 -2.583 -0.157) 3.656 1.454 ( -8.628 -8.628 0.115) 12.203 1.469 ( 10.040 10.040 5.079) 15.080 1.906 ( -2.995 -2.995 1.183) 4.398 1.914 ( 9.209 9.209 4.102) 13.654 2.028 ( -5.790 -5.790 2.875) 8.679 2.030 ( -0.473 -0.473 1.531) 1.671 2.093 ( 1.027 1.027 1.199) 1.884 2.124 ( -1.535 -1.535 -4.427) 4.930 2.162 ( -1.763 -1.763 -3.745) 4.500 2.255 ( 2.100 2.100 6.434) 7.086 2.308 ( -1.309 -1.309 -1.468) 2.362 2.332 ( 2.289 2.289 -5.609) 6.476 2.458 ( 1.475 1.475 -4.252) 4.736 2.489 ( 0.846 0.846 -0.901) 1.498 2.498 ( 1.867 1.867 -2.351) 3.535 2.579 ( 2.270 2.270 -3.893) 5.046 2.747 ( 7.275 7.275 0.291) 10.292 2.750 ( 7.580 7.580 -2.115) 10.926 2.906 ( 5.601 5.601 1.765) 8.115 3.271 ( 3.232 3.232 17.694) 18.274 3.374 ( -4.017 -4.017 3.521) 6.683 3.544 ( -11.401 -11.401 -1.238) 16.171 3.706 ( -5.544 -5.544 -7.380) 10.768 3.744 ( -4.576 -4.576 -0.070) 6.472 3.865 ( -1.459 -1.459 3.920) 4.430 3.914 ( -4.879 -4.879 1.005) 6.973 3.941 ( -3.026 -3.026 2.099) 4.766 4.153 ( -5.862 -5.862 0.142) 8.291 4.192 ( -5.364 -5.364 0.523) 7.604 4.379 ( 5.777 5.777 4.794) 9.472 4.425 ( 4.783 4.783 -0.574) 6.789 4.493 ( 0.985 0.985 1.909) 2.364 4.503 ( 1.387 1.387 1.541) 2.494 4.579 ( 9.603 9.603 -0.723) 13.600 4.608 ( 1.814 1.814 3.132) 4.048 4.613 ( 1.276 1.276 2.334) 2.950 4.643 ( 1.358 1.358 -1.655) 2.536 5.161 ( -8.080 -8.080 2.624) 11.725 5.256 ( -1.270 -1.270 0.510) 1.867 5.321 ( -5.099 -5.099 3.791) 8.147 5.529 ( 1.058 1.058 -3.918) 4.194 5.644 ( -1.417 -1.417 7.209) 7.482 5.742 ( -1.101 -1.101 6.022) 6.220 5.760 ( -3.774 -3.774 6.457) 8.377 5.861 ( -3.126 -3.126 -2.571) 5.114 6.058 ( 2.774 2.774 -4.287) 5.811 6.232 ( 8.480 8.480 -3.397) 12.464 6.256 ( 3.762 3.762 -3.609) 6.429 6.477 ( 4.503 4.503 -0.421) 6.382 6.671 ( 4.429 4.429 -0.331) 6.272 6.716 ( -0.749 -0.749 13.111) 13.153 6.890 ( -2.336 -2.336 7.323) 8.034 6.938 ( -1.077 -1.077 8.321) 8.459 7.042 ( -2.427 -2.427 -7.275) 8.044 7.083 ( -1.900 -1.900 -4.574) 5.304 7.185 ( 1.391 1.391 -2.959) 3.553 7.242 ( -0.098 -0.098 -3.304) 3.307 7.280 ( 2.842 2.842 -0.170) 4.022 7.394 ( 5.459 5.459 -3.451) 8.457 7.431 ( 1.129 1.129 2.803) 3.225 7.436 ( 5.826 5.826 -1.675) 8.407 7.797 ( -0.117 -0.117 2.632) 2.637 7.835 ( -2.004 -2.004 2.085) 3.518 7.966 ( -4.718 -4.718 -2.198) 7.025 8.117 ( 7.183 7.183 2.513) 10.464 8.122 ( -2.658 -2.658 -1.298) 3.977 8.241 ( -1.305 -1.305 -0.007) 1.846 8.311 ( -1.250 -1.250 -0.141) 1.773 8.616 ( -5.765 -5.765 2.058) 8.409 8.873 ( -1.952 -1.952 -1.742) 3.265 8.945 ( 0.376 0.376 3.435) 3.475 8.970 ( 3.043 3.043 -1.446) 4.539 9.037 ( 1.014 1.014 0.542) 1.534 9.100 ( -0.192 -0.192 -4.187) 4.195 9.327 ( 1.252 1.252 -2.664) 3.199 9.341 ( 0.169 0.169 -4.169) 4.176 9.435 ( 6.418 6.418 1.453) 9.193 9.747 ( -2.389 -2.389 6.033) 6.915 9.881 ( -4.453 -4.453 -5.114) 8.113 10.230 ( 3.530 3.530 10.741) 11.845 10.463 ( -0.269 -0.269 4.498) 4.514 10.478 ( -0.859 -0.859 4.079) 4.256 10.671 ( -4.351 -4.351 16.671) 17.770 10.823 ( 2.024 2.024 18.752) 18.970 11.033 ( 0.532 0.532 19.797) 19.811 11.046 ( 1.054 1.054 -3.549) 3.849 11.216 ( -3.031 -3.031 -2.514) 4.970 11.351 ( 1.366 1.366 -9.468) 9.663 11.456 ( -0.091 -0.091 -3.623) 3.625 11.473 ( 0.241 0.241 -3.931) 3.945 11.492 ( -1.021 -1.021 -14.469) 14.541 11.594 ( 2.814 2.814 -15.451) 15.955 11.892 ( -3.189 -3.189 -16.068) 16.689 12.311 ( 5.665 5.665 3.676) 8.814 12.687 ( -1.044 -1.044 3.370) 3.679 12.750 ( 1.738 1.738 2.081) 3.221 12.985 ( 0.490 0.490 -1.531) 1.680 13.188 ( -3.416 -3.416 -2.690) 5.529 13.391 ( -9.681 -9.681 1.242) 13.748 13.509 ( 1.904 1.904 -1.280) 2.982 13.512 ( 1.903 1.903 -1.265) 2.973 ======================= Grid point 107 (29/30) ======================= q-point: ( 0.40 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 5.514 -11.945 -1.566) 13.249 1.269 ( -8.796 -12.806 -1.264) 15.588 1.625 ( 5.997 2.902 7.120) 9.750 1.768 ( -8.116 -4.603 6.004) 11.096 1.921 ( -0.178 1.523 -3.358) 3.691 1.961 ( -3.608 -0.785 -3.478) 5.072 2.062 ( 2.042 2.774 0.296) 3.457 2.098 ( -1.416 1.422 -1.039) 2.260 2.178 ( 2.387 0.004 0.214) 2.396 2.214 ( 3.276 1.687 4.698) 5.971 2.265 ( 2.246 0.609 0.596) 2.402 2.339 ( 0.432 1.080 2.495) 2.753 2.376 ( 2.734 -0.064 -3.942) 4.798 2.438 ( -2.712 -0.116 -1.688) 3.197 2.521 ( 3.441 2.983 -2.185) 5.051 2.579 ( -1.321 4.736 -2.955) 5.737 2.682 ( 11.854 6.119 -4.992) 14.243 2.822 ( 0.615 11.332 -1.700) 11.476 2.929 ( 7.580 4.608 0.378) 8.879 3.069 ( 8.842 1.221 1.978) 9.142 3.188 ( -15.723 -1.793 1.996) 15.950 3.263 ( -9.110 -1.115 0.964) 9.228 3.402 ( 8.017 1.196 11.249) 13.865 3.594 ( -8.371 0.020 5.430) 9.978 3.650 ( 0.947 -4.565 -6.538) 8.030 3.770 ( -8.704 -6.808 -0.787) 11.079 3.864 ( 0.772 -3.437 3.233) 4.782 3.893 ( -1.840 -2.675 3.667) 4.898 4.061 ( -0.023 -6.993 -0.813) 7.040 4.110 ( -3.483 -8.748 -0.083) 9.416 4.488 ( 3.226 3.091 4.008) 6.002 4.509 ( 0.770 1.753 2.064) 2.815 4.521 ( 3.766 4.647 1.418) 6.147 4.535 ( 1.710 3.228 0.901) 3.762 4.585 ( -1.198 3.953 2.344) 4.749 4.620 ( -2.779 4.175 -1.893) 5.361 4.737 ( 8.355 -1.290 2.858) 8.924 4.813 ( 11.124 1.669 -0.899) 11.284 4.951 ( -10.931 -3.856 2.598) 11.879 5.050 ( -11.412 -4.741 -1.151) 12.411 5.416 ( 7.472 2.655 5.019) 9.384 5.573 ( 2.219 -0.605 -1.324) 2.654 5.576 ( -5.748 0.204 5.781) 8.155 5.646 ( -4.421 -2.569 0.261) 5.120 5.740 ( 1.200 -3.184 4.611) 5.731 5.790 ( -3.227 -2.392 2.234) 4.596 6.155 ( 5.515 1.665 -3.758) 6.879 6.254 ( -2.980 3.044 -3.663) 5.619 6.459 ( 9.401 3.544 -0.549) 10.062 6.552 ( 1.899 5.187 0.206) 5.528 6.687 ( -0.129 -1.378 8.678) 8.788 6.746 ( -2.025 -1.429 8.632) 8.981 6.865 ( 2.109 -0.705 0.408) 2.260 6.905 ( -1.492 1.631 5.163) 5.616 6.989 ( -1.199 0.369 -6.962) 7.074 7.029 ( -3.346 -0.234 -5.904) 6.790 7.213 ( 1.417 0.611 -1.752) 2.335 7.237 ( -0.666 -0.062 -1.299) 1.461 7.357 ( 3.782 1.026 2.041) 4.418 7.415 ( -1.610 -0.044 3.177) 3.562 7.535 ( 6.972 5.491 -3.140) 9.414 7.594 ( 4.453 6.921 -1.847) 8.435 7.795 ( 0.418 -1.969 2.096) 2.906 7.807 ( -0.999 -3.313 2.779) 4.438 7.881 ( -0.672 -1.503 -3.356) 3.738 7.999 ( -8.337 1.642 -1.815) 8.688 8.234 ( 0.794 -5.720 0.019) 5.775 8.254 ( 0.745 -5.437 2.015) 5.846 8.306 ( 5.606 2.425 -0.322) 6.116 8.468 ( -7.879 0.699 1.934) 8.143 8.886 ( 3.010 3.317 -0.198) 4.483 8.949 ( -1.063 2.280 4.048) 4.766 9.003 ( 0.051 0.036 0.140) 0.154 9.036 ( -2.915 1.788 -3.412) 4.831 9.116 ( 5.204 2.080 -4.397) 7.123 9.233 ( -5.403 2.380 -3.742) 6.990 9.488 ( 8.192 -5.004 0.888) 9.640 9.587 ( 5.688 0.058 2.030) 6.040 9.666 ( -3.978 -1.501 1.854) 4.639 9.761 ( -6.612 -2.710 -4.866) 8.645 10.326 ( 5.184 1.650 9.408) 10.867 10.423 ( -3.475 -0.316 5.668) 6.656 10.488 ( 1.878 -1.681 7.018) 7.457 10.560 ( -4.991 -1.186 13.017) 13.991 10.907 ( 5.007 1.562 18.619) 19.343 11.002 ( -3.420 1.266 19.634) 19.970 11.083 ( 2.367 0.876 -3.228) 4.098 11.144 ( -3.416 -0.690 -2.821) 4.484 11.391 ( 2.369 1.136 -10.635) 10.955 11.444 ( -2.338 0.760 -11.694) 11.950 11.464 ( 0.211 0.319 -3.733) 3.753 11.473 ( -0.401 0.626 -2.481) 2.590 11.683 ( 5.232 0.102 -16.428) 17.241 11.798 ( -5.369 -1.581 -16.704) 17.617 12.465 ( 7.999 2.766 3.587) 9.192 12.610 ( -5.528 1.739 3.487) 6.764 12.868 ( 8.956 -3.139 2.908) 9.926 13.009 ( 1.056 -1.741 0.406) 2.076 13.106 ( -3.889 -2.828 -3.522) 5.961 13.142 ( -11.820 -6.206 -0.829) 13.376 13.544 ( 1.109 1.899 -1.096) 2.457 13.546 ( 0.945 1.914 -1.082) 2.393 ======================= Grid point 112 (30/30) ======================= q-point: ( 0.40 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -2.528 -2.528 -4.349) 5.630 1.023 ( -9.250 -9.250 -4.094) 13.708 1.617 ( -0.894 -0.894 9.965) 10.045 1.649 ( -4.301 -4.301 8.844) 10.733 1.891 ( -1.317 -1.317 -10.634) 10.796 1.904 ( -2.486 -2.486 -10.995) 11.544 2.141 ( 1.520 1.520 5.832) 6.216 2.154 ( 0.277 0.277 6.520) 6.532 2.247 ( 4.124 4.124 -2.044) 6.180 2.286 ( 4.509 4.509 6.289) 8.957 2.300 ( 0.917 0.917 -6.141) 6.277 2.349 ( 2.170 2.170 3.435) 4.607 2.383 ( 0.056 0.056 0.850) 0.854 2.396 ( -3.039 -3.039 -0.752) 4.363 2.614 ( 4.350 4.350 -3.262) 6.963 2.655 ( 1.132 1.132 -3.883) 4.201 2.871 ( 11.225 11.225 -4.130) 16.403 3.009 ( 3.097 3.097 -1.320) 4.574 3.012 ( 3.976 3.976 4.489) 7.195 3.112 ( -6.374 -6.374 2.144) 9.265 3.127 ( 3.848 3.848 -0.963) 5.527 3.211 ( -3.919 -3.919 -0.748) 5.593 3.427 ( 2.579 2.579 8.973) 9.686 3.550 ( -4.824 -4.824 4.552) 8.201 3.578 ( -1.603 -1.603 -2.954) 3.723 3.624 ( -4.580 -4.580 -1.371) 6.620 3.806 ( -0.958 -0.958 3.637) 3.881 3.831 ( -2.706 -2.706 3.309) 5.059 3.950 ( -2.920 -2.920 -0.632) 4.178 3.963 ( -3.973 -3.973 -0.360) 5.630 4.531 ( 1.053 1.053 2.306) 2.745 4.533 ( 0.794 0.794 1.697) 2.035 4.610 ( 3.643 3.643 3.843) 6.427 4.625 ( 3.203 3.203 0.386) 4.546 4.665 ( 0.821 0.821 -0.746) 1.380 4.688 ( 1.678 1.678 3.879) 4.547 4.707 ( 1.849 1.849 -0.003) 2.616 4.837 ( -6.565 -6.565 2.531) 9.624 4.866 ( 3.302 3.302 -0.829) 4.743 4.948 ( -4.516 -4.516 -0.843) 6.443 5.485 ( 3.769 3.769 5.114) 7.387 5.562 ( -0.461 -0.461 1.817) 1.930 5.568 ( -1.524 -1.524 3.593) 4.190 5.573 ( -2.975 -2.975 2.857) 5.086 5.698 ( -0.269 -0.269 1.935) 1.972 5.729 ( -2.815 -2.815 0.454) 4.006 6.241 ( 5.868 5.868 -3.117) 8.865 6.327 ( 0.555 0.555 -3.028) 3.128 6.505 ( 2.786 2.786 -0.830) 4.027 6.637 ( -7.002 -7.002 0.920) 9.945 6.640 ( 3.593 3.593 3.729) 6.303 6.690 ( -0.370 -0.370 7.405) 7.423 6.886 ( 2.251 2.251 0.017) 3.184 6.923 ( -0.517 -0.517 4.333) 4.395 7.002 ( 0.645 0.645 -2.026) 2.222 7.017 ( -0.813 -0.813 -3.232) 3.431 7.230 ( 0.962 0.962 -1.934) 2.365 7.242 ( -0.024 -0.024 -1.011) 1.012 7.384 ( 1.502 1.502 2.461) 3.251 7.408 ( -0.657 -0.657 3.005) 3.146 7.680 ( 7.520 7.520 -3.097) 11.077 7.743 ( -0.197 -0.197 2.626) 2.641 7.752 ( -1.490 -1.490 2.207) 3.051 7.796 ( 7.083 7.083 -2.273) 10.271 7.827 ( -1.772 -1.772 -3.594) 4.381 8.036 ( -1.145 -1.145 -2.266) 2.785 8.052 ( -8.241 -8.241 -0.678) 11.674 8.111 ( -4.840 -4.840 -1.164) 6.942 8.402 ( 4.287 4.287 2.118) 6.422 8.464 ( -1.479 -1.479 2.395) 3.179 8.965 ( 0.390 0.390 3.183) 3.231 8.965 ( 1.668 1.668 3.258) 4.022 9.013 ( 2.554 2.554 -2.612) 4.457 9.071 ( -0.807 -0.807 -3.823) 3.990 9.182 ( 5.228 5.228 -3.072) 8.006 9.309 ( -1.431 -1.431 0.413) 2.065 9.361 ( 0.506 0.506 -3.709) 3.777 9.509 ( -7.684 -7.684 1.957) 11.042 9.675 ( 2.541 2.541 -1.539) 3.909 9.722 ( -1.631 -1.631 -1.413) 2.705 10.365 ( 1.865 1.865 5.934) 6.494 10.403 ( -1.612 -1.612 3.972) 4.580 10.478 ( 1.118 1.118 11.171) 11.282 10.520 ( -2.336 -2.336 13.525) 13.923 10.959 ( 2.943 2.943 19.476) 19.916 11.007 ( -1.134 -1.134 20.428) 20.490 11.102 ( 0.936 0.936 -3.023) 3.300 11.123 ( -1.136 -1.136 -2.847) 3.269 11.421 ( 1.520 1.520 -10.710) 10.923 11.447 ( -0.730 -0.730 -11.622) 11.667 11.476 ( 0.714 0.714 -2.140) 2.366 11.483 ( 0.127 0.127 -2.398) 2.405 11.702 ( 1.838 1.838 -18.192) 18.377 11.752 ( -2.590 -2.590 -18.468) 18.827 12.553 ( 5.123 5.123 4.991) 8.798 12.635 ( -1.117 -1.117 5.775) 5.987 12.824 ( 1.245 1.245 1.394) 2.246 12.934 ( -6.696 -6.696 3.608) 10.134 13.029 ( -1.551 -1.551 -5.067) 5.521 13.047 ( -2.405 -2.405 -4.060) 5.297 13.580 ( 1.068 1.068 -0.923) 1.770 13.581 ( 0.985 0.985 -0.916) 1.667 =================== 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 3/22950 10.0 293.613 293.613 371.386 0.000 0.000 0.000 3/22950 20.0 37.752 37.752 44.916 0.000 0.000 0.000 3/22950 30.0 15.707 15.707 16.568 0.000 0.000 0.000 3/22950 40.0 9.298 9.298 9.387 0.000 0.000 0.000 3/22950 50.0 6.489 6.489 6.477 0.000 0.000 0.000 3/22950 60.0 4.961 4.961 4.962 0.000 0.000 0.000 3/22950 70.0 4.012 4.012 4.045 0.000 0.000 0.000 3/22950 80.0 3.368 3.368 3.437 0.000 0.000 0.000 3/22950 90.0 2.905 2.905 3.004 0.000 0.000 0.000 3/22950 100.0 2.555 2.555 2.682 0.000 0.000 0.000 3/22950 110.0 2.282 2.282 2.431 0.000 0.000 0.000 3/22950 120.0 2.064 2.064 2.231 0.000 0.000 0.000 3/22950 130.0 1.884 1.884 2.066 0.000 0.000 0.000 3/22950 140.0 1.735 1.735 1.927 0.000 0.000 0.000 3/22950 150.0 1.608 1.608 1.807 0.000 0.000 0.000 3/22950 160.0 1.498 1.498 1.704 0.000 0.000 0.000 3/22950 170.0 1.404 1.404 1.612 0.000 0.000 0.000 3/22950 180.0 1.320 1.320 1.531 0.000 0.000 0.000 3/22950 190.0 1.247 1.247 1.458 0.000 0.000 0.000 3/22950 200.0 1.181 1.181 1.392 0.000 0.000 0.000 3/22950 210.0 1.122 1.122 1.332 0.000 0.000 0.000 3/22950 220.0 1.069 1.069 1.277 0.000 0.000 0.000 3/22950 230.0 1.020 1.020 1.226 0.000 0.000 0.000 3/22950 240.0 0.976 0.976 1.180 0.000 0.000 0.000 3/22950 250.0 0.936 0.936 1.136 0.000 0.000 0.000 3/22950 260.0 0.899 0.899 1.096 0.000 0.000 0.000 3/22950 270.0 0.865 0.865 1.059 0.000 0.000 0.000 3/22950 280.0 0.833 0.833 1.024 0.000 0.000 0.000 3/22950 290.0 0.804 0.804 0.991 0.000 0.000 0.000 3/22950 300.0 0.776 0.776 0.960 0.000 0.000 0.000 3/22950 310.0 0.751 0.751 0.931 0.000 0.000 0.000 3/22950 320.0 0.727 0.727 0.904 0.000 0.000 0.000 3/22950 330.0 0.705 0.705 0.878 0.000 0.000 0.000 3/22950 340.0 0.684 0.684 0.854 0.000 0.000 0.000 3/22950 350.0 0.664 0.664 0.831 0.000 0.000 0.000 3/22950 360.0 0.645 0.645 0.809 0.000 0.000 0.000 3/22950 370.0 0.627 0.627 0.788 0.000 0.000 0.000 3/22950 380.0 0.611 0.611 0.769 0.000 0.000 0.000 3/22950 390.0 0.595 0.595 0.750 0.000 0.000 0.000 3/22950 400.0 0.580 0.580 0.732 0.000 0.000 0.000 3/22950 410.0 0.565 0.565 0.715 0.000 0.000 0.000 3/22950 420.0 0.552 0.552 0.698 0.000 0.000 0.000 3/22950 430.0 0.539 0.539 0.683 0.000 0.000 0.000 3/22950 440.0 0.527 0.527 0.668 0.000 0.000 0.000 3/22950 450.0 0.515 0.515 0.654 0.000 0.000 0.000 3/22950 460.0 0.503 0.503 0.640 0.000 0.000 0.000 3/22950 470.0 0.493 0.493 0.627 0.000 0.000 0.000 3/22950 480.0 0.482 0.482 0.614 0.000 0.000 0.000 3/22950 490.0 0.472 0.472 0.602 0.000 0.000 0.000 3/22950 500.0 0.463 0.463 0.590 0.000 0.000 0.000 3/22950 510.0 0.454 0.454 0.579 0.000 0.000 0.000 3/22950 520.0 0.445 0.445 0.568 0.000 0.000 0.000 3/22950 530.0 0.437 0.437 0.558 0.000 0.000 0.000 3/22950 540.0 0.428 0.428 0.548 0.000 0.000 0.000 3/22950 550.0 0.421 0.421 0.538 0.000 0.000 0.000 3/22950 560.0 0.413 0.413 0.529 0.000 0.000 0.000 3/22950 570.0 0.406 0.406 0.520 0.000 0.000 0.000 3/22950 580.0 0.399 0.399 0.511 0.000 0.000 0.000 3/22950 590.0 0.392 0.392 0.503 0.000 0.000 0.000 3/22950 600.0 0.385 0.385 0.494 0.000 0.000 0.000 3/22950 610.0 0.379 0.379 0.487 0.000 0.000 0.000 3/22950 620.0 0.373 0.373 0.479 0.000 0.000 0.000 3/22950 630.0 0.367 0.367 0.471 0.000 0.000 0.000 3/22950 640.0 0.361 0.361 0.464 0.000 0.000 0.000 3/22950 650.0 0.356 0.356 0.457 0.000 0.000 0.000 3/22950 660.0 0.350 0.350 0.450 0.000 0.000 0.000 3/22950 670.0 0.345 0.345 0.444 0.000 0.000 0.000 3/22950 680.0 0.340 0.340 0.437 0.000 0.000 0.000 3/22950 690.0 0.335 0.335 0.431 0.000 0.000 0.000 3/22950 700.0 0.330 0.330 0.425 0.000 0.000 0.000 3/22950 710.0 0.325 0.325 0.419 0.000 0.000 0.000 3/22950 720.0 0.321 0.321 0.413 0.000 0.000 0.000 3/22950 730.0 0.317 0.317 0.408 0.000 0.000 0.000 3/22950 740.0 0.312 0.312 0.402 0.000 0.000 0.000 3/22950 750.0 0.308 0.308 0.397 0.000 0.000 0.000 3/22950 760.0 0.304 0.304 0.392 0.000 0.000 0.000 3/22950 770.0 0.300 0.300 0.387 0.000 0.000 0.000 3/22950 780.0 0.296 0.296 0.382 0.000 0.000 0.000 3/22950 790.0 0.292 0.292 0.377 0.000 0.000 0.000 3/22950 800.0 0.289 0.289 0.373 0.000 0.000 0.000 3/22950 810.0 0.285 0.285 0.368 0.000 0.000 0.000 3/22950 820.0 0.282 0.282 0.364 0.000 0.000 0.000 3/22950 830.0 0.278 0.278 0.359 0.000 0.000 0.000 3/22950 840.0 0.275 0.275 0.355 0.000 0.000 0.000 3/22950 850.0 0.272 0.272 0.351 0.000 0.000 0.000 3/22950 860.0 0.269 0.269 0.347 0.000 0.000 0.000 3/22950 870.0 0.265 0.265 0.343 0.000 0.000 0.000 3/22950 880.0 0.262 0.262 0.339 0.000 0.000 0.000 3/22950 890.0 0.260 0.260 0.335 0.000 0.000 0.000 3/22950 900.0 0.257 0.257 0.332 0.000 0.000 0.000 3/22950 910.0 0.254 0.254 0.328 0.000 0.000 0.000 3/22950 920.0 0.251 0.251 0.325 0.000 0.000 0.000 3/22950 930.0 0.248 0.248 0.321 0.000 0.000 0.000 3/22950 940.0 0.246 0.246 0.318 0.000 0.000 0.000 3/22950 950.0 0.243 0.243 0.314 0.000 0.000 0.000 3/22950 960.0 0.241 0.241 0.311 0.000 0.000 0.000 3/22950 970.0 0.238 0.238 0.308 0.000 0.000 0.000 3/22950 980.0 0.236 0.236 0.305 0.000 0.000 0.000 3/22950 990.0 0.233 0.233 0.302 0.000 0.000 0.000 3/22950 1000.0 0.231 0.231 0.299 0.000 0.000 0.000 3/22950 Thermal conductivity related properties were written into "kappa-m559.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:03:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|