----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:41:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.318678740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.318678740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.318678740000001 Atomic positions (fractional): *1 P 0.60518542972489 0.60518542972489 0.60518542972489 30.974 2 P 0.89481457027511 0.39481457027511 0.10518542972489 30.974 3 P 0.10518542972489 0.89481457027511 0.39481457027511 30.974 4 P 0.39481457027511 0.10518542972489 0.89481457027511 30.974 5 P 0.39481457027511 0.39481457027511 0.39481457027511 30.974 6 P 0.10518542972489 0.60518542972489 0.89481457027511 30.974 7 P 0.89481457027511 0.10518542972489 0.60518542972489 30.974 8 P 0.60518542972489 0.89481457027511 0.10518542972489 30.974 *9 P 0.94903446860580 0.94903446860580 0.94903446860580 30.974 10 P 0.55096553139420 0.05096553139420 0.44903446860580 30.974 11 P 0.44903446860580 0.55096553139420 0.05096553139420 30.974 12 P 0.05096553139420 0.44903446860580 0.55096553139420 30.974 13 P 0.05096553139420 0.05096553139420 0.05096553139420 30.974 14 P 0.44903446860580 0.94903446860580 0.55096553139420 30.974 15 P 0.55096553139420 0.44903446860580 0.94903446860580 30.974 16 P 0.94903446860580 0.55096553139420 0.44903446860580 30.974 *17 Br 0.68879269384676 0.93678526345868 0.76348576497450 79.904 18 Br 0.76348576497450 0.68879269384676 0.93678526345868 79.904 19 Br 0.93678526345868 0.76348576497450 0.68879269384676 79.904 20 Br 0.56321473654132 0.23651423502550 0.18879269384676 79.904 21 Br 0.26348576497450 0.81120730615324 0.06321473654132 79.904 22 Br 0.06321473654132 0.26348576497450 0.81120730615324 79.904 23 Br 0.73651423502550 0.31120730615324 0.43678526345868 79.904 24 Br 0.23651423502550 0.18879269384676 0.56321473654132 79.904 25 Br 0.43678526345868 0.73651423502550 0.31120730615324 79.904 26 Br 0.18879269384676 0.56321473654132 0.23651423502550 79.904 27 Br 0.31120730615324 0.43678526345868 0.73651423502550 79.904 28 Br 0.81120730615324 0.06321473654132 0.26348576497450 79.904 29 Br 0.31120730615324 0.06321473654132 0.23651423502550 79.904 30 Br 0.23651423502550 0.31120730615324 0.06321473654132 79.904 31 Br 0.06321473654132 0.23651423502550 0.31120730615324 79.904 32 Br 0.43678526345868 0.76348576497450 0.81120730615324 79.904 33 Br 0.73651423502550 0.18879269384676 0.93678526345868 79.904 34 Br 0.93678526345868 0.73651423502550 0.18879269384676 79.904 35 Br 0.26348576497450 0.68879269384676 0.56321473654132 79.904 36 Br 0.76348576497450 0.81120730615324 0.43678526345868 79.904 37 Br 0.56321473654132 0.26348576497450 0.68879269384676 79.904 38 Br 0.81120730615324 0.43678526345868 0.76348576497450 79.904 39 Br 0.68879269384676 0.56321473654132 0.26348576497450 79.904 40 Br 0.18879269384676 0.93678526345868 0.73651423502550 79.904 *41 Cd 0.53153657469904 0.49303251408472 0.75292818148082 112.411 42 Cd 0.75292818148082 0.53153657469904 0.49303251408472 112.411 43 Cd 0.49303251408472 0.75292818148082 0.53153657469904 112.411 44 Cd 0.00696748591528 0.24707181851918 0.03153657469904 112.411 45 Cd 0.25292818148082 0.96846342530096 0.50696748591528 112.411 46 Cd 0.50696748591528 0.25292818148082 0.96846342530096 112.411 47 Cd 0.74707181851918 0.46846342530097 0.99303251408472 112.411 48 Cd 0.24707181851918 0.03153657469904 0.00696748591528 112.411 49 Cd 0.99303251408472 0.74707181851918 0.46846342530097 112.411 50 Cd 0.03153657469904 0.00696748591528 0.24707181851918 112.411 51 Cd 0.46846342530097 0.99303251408472 0.74707181851918 112.411 52 Cd 0.96846342530096 0.50696748591528 0.25292818148082 112.411 53 Cd 0.46846342530097 0.50696748591528 0.24707181851918 112.411 54 Cd 0.24707181851918 0.46846342530097 0.50696748591528 112.411 55 Cd 0.50696748591528 0.24707181851918 0.46846342530097 112.411 56 Cd 0.99303251408472 0.75292818148082 0.96846342530096 112.411 57 Cd 0.74707181851918 0.03153657469904 0.49303251408472 112.411 58 Cd 0.49303251408472 0.74707181851918 0.03153657469904 112.411 59 Cd 0.25292818148082 0.53153657469904 0.00696748591528 112.411 60 Cd 0.75292818148082 0.96846342530096 0.99303251408472 112.411 61 Cd 0.00696748591528 0.25292818148082 0.53153657469904 112.411 62 Cd 0.96846342530096 0.99303251408472 0.75292818148082 112.411 63 Cd 0.53153657469904 0.00696748591528 0.25292818148082 112.411 64 Cd 0.03153657469904 0.49303251408472 0.74707181851918 112.411 *65 Cd 0.72106922853630 0.72106922853630 0.72106922853630 112.411 66 Cd 0.77893077146370 0.27893077146369 0.22106922853631 112.411 67 Cd 0.22106922853631 0.77893077146370 0.27893077146369 112.411 68 Cd 0.27893077146369 0.22106922853631 0.77893077146370 112.411 69 Cd 0.27893077146369 0.27893077146369 0.27893077146369 112.411 70 Cd 0.22106922853631 0.72106922853630 0.77893077146370 112.411 71 Cd 0.77893077146370 0.22106922853631 0.72106922853630 112.411 72 Cd 0.72106922853630 0.77893077146370 0.22106922853631 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.318678740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.318678740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.318678740000001 Atomic positions (fractional): *1 P 0.60518542972489 0.60518542972489 0.60518542972489 30.974 > 1 2 P 0.89481457027511 0.39481457027511 0.10518542972489 30.974 > 2 3 P 0.10518542972489 0.89481457027511 0.39481457027511 30.974 > 3 4 P 0.39481457027511 0.10518542972489 0.89481457027511 30.974 > 4 5 P 0.39481457027511 0.39481457027511 0.39481457027511 30.974 > 5 6 P 0.10518542972489 0.60518542972489 0.89481457027511 30.974 > 6 7 P 0.89481457027511 0.10518542972489 0.60518542972489 30.974 > 7 8 P 0.60518542972489 0.89481457027511 0.10518542972489 30.974 > 8 *9 P 0.94903446860580 0.94903446860580 0.94903446860580 30.974 > 9 10 P 0.55096553139420 0.05096553139420 0.44903446860580 30.974 > 10 11 P 0.44903446860580 0.55096553139420 0.05096553139420 30.974 > 11 12 P 0.05096553139420 0.44903446860580 0.55096553139420 30.974 > 12 13 P 0.05096553139420 0.05096553139420 0.05096553139420 30.974 > 13 14 P 0.44903446860580 0.94903446860580 0.55096553139420 30.974 > 14 15 P 0.55096553139420 0.44903446860580 0.94903446860580 30.974 > 15 16 P 0.94903446860580 0.55096553139420 0.44903446860580 30.974 > 16 *17 Br 0.68879269384676 0.93678526345868 0.76348576497450 79.904 > 17 18 Br 0.76348576497450 0.68879269384676 0.93678526345868 79.904 > 18 19 Br 0.93678526345868 0.76348576497450 0.68879269384676 79.904 > 19 20 Br 0.56321473654132 0.23651423502550 0.18879269384676 79.904 > 20 21 Br 0.26348576497450 0.81120730615324 0.06321473654132 79.904 > 21 22 Br 0.06321473654132 0.26348576497450 0.81120730615324 79.904 > 22 23 Br 0.73651423502550 0.31120730615324 0.43678526345868 79.904 > 23 24 Br 0.23651423502550 0.18879269384676 0.56321473654132 79.904 > 24 25 Br 0.43678526345868 0.73651423502550 0.31120730615324 79.904 > 25 26 Br 0.18879269384676 0.56321473654132 0.23651423502550 79.904 > 26 27 Br 0.31120730615324 0.43678526345868 0.73651423502550 79.904 > 27 28 Br 0.81120730615324 0.06321473654132 0.26348576497450 79.904 > 28 29 Br 0.31120730615324 0.06321473654132 0.23651423502550 79.904 > 29 30 Br 0.23651423502550 0.31120730615324 0.06321473654132 79.904 > 30 31 Br 0.06321473654132 0.23651423502550 0.31120730615324 79.904 > 31 32 Br 0.43678526345868 0.76348576497450 0.81120730615324 79.904 > 32 33 Br 0.73651423502550 0.18879269384676 0.93678526345868 79.904 > 33 34 Br 0.93678526345868 0.73651423502550 0.18879269384676 79.904 > 34 35 Br 0.26348576497450 0.68879269384676 0.56321473654132 79.904 > 35 36 Br 0.76348576497450 0.81120730615324 0.43678526345868 79.904 > 36 37 Br 0.56321473654132 0.26348576497450 0.68879269384676 79.904 > 37 38 Br 0.81120730615324 0.43678526345868 0.76348576497450 79.904 > 38 39 Br 0.68879269384676 0.56321473654132 0.26348576497450 79.904 > 39 40 Br 0.18879269384676 0.93678526345868 0.73651423502550 79.904 > 40 *41 Cd 0.53153657469904 0.49303251408472 0.75292818148082 112.411 > 41 42 Cd 0.75292818148082 0.53153657469904 0.49303251408472 112.411 > 42 43 Cd 0.49303251408472 0.75292818148082 0.53153657469904 112.411 > 43 44 Cd 0.00696748591528 0.24707181851918 0.03153657469904 112.411 > 44 45 Cd 0.25292818148082 0.96846342530096 0.50696748591528 112.411 > 45 46 Cd 0.50696748591528 0.25292818148082 0.96846342530096 112.411 > 46 47 Cd 0.74707181851918 0.46846342530097 0.99303251408472 112.411 > 47 48 Cd 0.24707181851918 0.03153657469904 0.00696748591528 112.411 > 48 49 Cd 0.99303251408472 0.74707181851918 0.46846342530097 112.411 > 49 50 Cd 0.03153657469904 0.00696748591528 0.24707181851918 112.411 > 50 51 Cd 0.46846342530097 0.99303251408472 0.74707181851918 112.411 > 51 52 Cd 0.96846342530096 0.50696748591528 0.25292818148082 112.411 > 52 53 Cd 0.46846342530097 0.50696748591528 0.24707181851918 112.411 > 53 54 Cd 0.24707181851918 0.46846342530097 0.50696748591528 112.411 > 54 55 Cd 0.50696748591528 0.24707181851918 0.46846342530097 112.411 > 55 56 Cd 0.99303251408472 0.75292818148082 0.96846342530096 112.411 > 56 57 Cd 0.74707181851918 0.03153657469904 0.49303251408472 112.411 > 57 58 Cd 0.49303251408472 0.74707181851918 0.03153657469904 112.411 > 58 59 Cd 0.25292818148082 0.53153657469904 0.00696748591528 112.411 > 59 60 Cd 0.75292818148082 0.96846342530096 0.99303251408472 112.411 > 60 61 Cd 0.00696748591528 0.25292818148082 0.53153657469904 112.411 > 61 62 Cd 0.96846342530096 0.99303251408472 0.75292818148082 112.411 > 62 63 Cd 0.53153657469904 0.00696748591528 0.25292818148082 112.411 > 63 64 Cd 0.03153657469904 0.49303251408472 0.74707181851918 112.411 > 64 *65 Cd 0.72106922853630 0.72106922853630 0.72106922853630 112.411 > 65 66 Cd 0.77893077146370 0.27893077146369 0.22106922853631 112.411 > 66 67 Cd 0.22106922853631 0.77893077146370 0.27893077146369 112.411 > 67 68 Cd 0.27893077146369 0.22106922853631 0.77893077146370 112.411 > 68 69 Cd 0.27893077146369 0.27893077146369 0.27893077146369 112.411 > 69 70 Cd 0.22106922853631 0.72106922853630 0.77893077146370 112.411 > 70 71 Cd 0.77893077146370 0.22106922853631 0.72106922853630 112.411 > 71 72 Cd 0.72106922853630 0.77893077146370 0.22106922853631 112.411 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.318678740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.318678740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.318678740000001 Atomic positions (fractional): *1 P 0.60518542972489 0.60518542972489 0.60518542972489 30.974 > 1 2 P 0.89481457027511 0.39481457027511 0.10518542972489 30.974 > 2 3 P 0.10518542972489 0.89481457027511 0.39481457027511 30.974 > 3 4 P 0.39481457027511 0.10518542972489 0.89481457027511 30.974 > 4 5 P 0.39481457027511 0.39481457027511 0.39481457027511 30.974 > 5 6 P 0.10518542972489 0.60518542972489 0.89481457027511 30.974 > 6 7 P 0.89481457027511 0.10518542972489 0.60518542972489 30.974 > 7 8 P 0.60518542972489 0.89481457027511 0.10518542972489 30.974 > 8 *9 P 0.94903446860580 0.94903446860580 0.94903446860580 30.974 > 9 10 P 0.55096553139420 0.05096553139420 0.44903446860580 30.974 > 10 11 P 0.44903446860580 0.55096553139420 0.05096553139420 30.974 > 11 12 P 0.05096553139420 0.44903446860580 0.55096553139420 30.974 > 12 13 P 0.05096553139420 0.05096553139420 0.05096553139420 30.974 > 13 14 P 0.44903446860580 0.94903446860580 0.55096553139420 30.974 > 14 15 P 0.55096553139420 0.44903446860580 0.94903446860580 30.974 > 15 16 P 0.94903446860580 0.55096553139420 0.44903446860580 30.974 > 16 *17 Br 0.68879269384676 0.93678526345868 0.76348576497450 79.904 > 17 18 Br 0.76348576497450 0.68879269384676 0.93678526345868 79.904 > 18 19 Br 0.93678526345868 0.76348576497450 0.68879269384676 79.904 > 19 20 Br 0.56321473654132 0.23651423502550 0.18879269384676 79.904 > 20 21 Br 0.26348576497450 0.81120730615324 0.06321473654132 79.904 > 21 22 Br 0.06321473654132 0.26348576497450 0.81120730615324 79.904 > 22 23 Br 0.73651423502550 0.31120730615324 0.43678526345868 79.904 > 23 24 Br 0.23651423502550 0.18879269384676 0.56321473654132 79.904 > 24 25 Br 0.43678526345868 0.73651423502550 0.31120730615324 79.904 > 25 26 Br 0.18879269384676 0.56321473654132 0.23651423502550 79.904 > 26 27 Br 0.31120730615324 0.43678526345868 0.73651423502550 79.904 > 27 28 Br 0.81120730615324 0.06321473654132 0.26348576497450 79.904 > 28 29 Br 0.31120730615324 0.06321473654132 0.23651423502550 79.904 > 29 30 Br 0.23651423502550 0.31120730615324 0.06321473654132 79.904 > 30 31 Br 0.06321473654132 0.23651423502550 0.31120730615324 79.904 > 31 32 Br 0.43678526345868 0.76348576497450 0.81120730615324 79.904 > 32 33 Br 0.73651423502550 0.18879269384676 0.93678526345868 79.904 > 33 34 Br 0.93678526345868 0.73651423502550 0.18879269384676 79.904 > 34 35 Br 0.26348576497450 0.68879269384676 0.56321473654132 79.904 > 35 36 Br 0.76348576497450 0.81120730615324 0.43678526345868 79.904 > 36 37 Br 0.56321473654132 0.26348576497450 0.68879269384676 79.904 > 37 38 Br 0.81120730615324 0.43678526345868 0.76348576497450 79.904 > 38 39 Br 0.68879269384676 0.56321473654132 0.26348576497450 79.904 > 39 40 Br 0.18879269384676 0.93678526345868 0.73651423502550 79.904 > 40 *41 Cd 0.53153657469904 0.49303251408472 0.75292818148082 112.411 > 41 42 Cd 0.75292818148082 0.53153657469904 0.49303251408472 112.411 > 42 43 Cd 0.49303251408472 0.75292818148082 0.53153657469904 112.411 > 43 44 Cd 0.00696748591528 0.24707181851918 0.03153657469904 112.411 > 44 45 Cd 0.25292818148082 0.96846342530096 0.50696748591528 112.411 > 45 46 Cd 0.50696748591528 0.25292818148082 0.96846342530096 112.411 > 46 47 Cd 0.74707181851918 0.46846342530097 0.99303251408472 112.411 > 47 48 Cd 0.24707181851918 0.03153657469904 0.00696748591528 112.411 > 48 49 Cd 0.99303251408472 0.74707181851918 0.46846342530097 112.411 > 49 50 Cd 0.03153657469904 0.00696748591528 0.24707181851918 112.411 > 50 51 Cd 0.46846342530097 0.99303251408472 0.74707181851918 112.411 > 51 52 Cd 0.96846342530096 0.50696748591528 0.25292818148082 112.411 > 52 53 Cd 0.46846342530097 0.50696748591528 0.24707181851918 112.411 > 53 54 Cd 0.24707181851918 0.46846342530097 0.50696748591528 112.411 > 54 55 Cd 0.50696748591528 0.24707181851918 0.46846342530097 112.411 > 55 56 Cd 0.99303251408472 0.75292818148082 0.96846342530096 112.411 > 56 57 Cd 0.74707181851918 0.03153657469904 0.49303251408472 112.411 > 57 58 Cd 0.49303251408472 0.74707181851918 0.03153657469904 112.411 > 58 59 Cd 0.25292818148082 0.53153657469904 0.00696748591528 112.411 > 59 60 Cd 0.75292818148082 0.96846342530096 0.99303251408472 112.411 > 60 61 Cd 0.00696748591528 0.25292818148082 0.53153657469904 112.411 > 61 62 Cd 0.96846342530096 0.99303251408472 0.75292818148082 112.411 > 62 63 Cd 0.53153657469904 0.00696748591528 0.25292818148082 112.411 > 63 64 Cd 0.03153657469904 0.49303251408472 0.74707181851918 112.411 > 64 *65 Cd 0.72106922853630 0.72106922853630 0.72106922853630 112.411 > 65 66 Cd 0.77893077146370 0.27893077146369 0.22106922853631 112.411 > 66 67 Cd 0.22106922853631 0.77893077146370 0.27893077146369 112.411 > 67 68 Cd 0.27893077146369 0.22106922853631 0.77893077146370 112.411 > 68 69 Cd 0.27893077146369 0.27893077146369 0.27893077146369 112.411 > 69 70 Cd 0.22106922853631 0.72106922853630 0.77893077146370 112.411 > 70 71 Cd 0.77893077146370 0.22106922853631 0.72106922853630 112.411 > 71 72 Cd 0.72106922853630 0.77893077146370 0.22106922853631 112.411 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7799894 0.0000000 0.0000000 0.0000000 6.7799894 0.0000000 0.0000000 0.0000000 6.7799894 -------------------------- Born effective charges -------------------------- 1 P -1.4879846 0.1394684 0.1424888 0.1424888 -1.4879846 0.1394684 0.1394684 0.1424888 -1.4879846 2 P -1.4879846 0.1394684 -0.1424888 0.1424888 -1.4879846 -0.1394684 -0.1394684 -0.1424888 -1.4879846 3 P -1.4879846 -0.1394684 -0.1424888 -0.1424888 -1.4879846 0.1394684 -0.1394684 0.1424888 -1.4879846 4 P -1.4879846 -0.1394684 0.1424888 -0.1424888 -1.4879846 -0.1394684 0.1394684 -0.1424888 -1.4879846 5 P -1.4879846 0.1394684 0.1424888 0.1424888 -1.4879846 0.1394684 0.1394684 0.1424888 -1.4879846 6 P -1.4879846 0.1394684 -0.1424888 0.1424888 -1.4879846 -0.1394684 -0.1394684 -0.1424888 -1.4879846 7 P -1.4879846 -0.1394684 -0.1424888 -0.1424888 -1.4879846 0.1394684 -0.1394684 0.1424888 -1.4879846 8 P -1.4879846 -0.1394684 0.1424888 -0.1424888 -1.4879846 -0.1394684 0.1394684 -0.1424888 -1.4879846 9 P -1.1168648 0.2495128 0.3098317 0.3098317 -1.1168648 0.2495128 0.2495128 0.3098317 -1.1168648 10 P -1.1168648 0.2495128 -0.3098317 0.3098317 -1.1168648 -0.2495128 -0.2495128 -0.3098317 -1.1168648 11 P -1.1168648 -0.2495128 -0.3098317 -0.3098317 -1.1168648 0.2495128 -0.2495128 0.3098317 -1.1168648 12 P -1.1168648 -0.2495128 0.3098317 -0.3098317 -1.1168648 -0.2495128 0.2495128 -0.3098317 -1.1168648 13 P -1.1168648 0.2495128 0.3098317 0.3098317 -1.1168648 0.2495128 0.2495128 0.3098317 -1.1168648 14 P -1.1168648 0.2495128 -0.3098317 0.3098317 -1.1168648 -0.2495128 -0.2495128 -0.3098317 -1.1168648 15 P -1.1168648 -0.2495128 -0.3098317 -0.3098317 -1.1168648 0.2495128 -0.2495128 0.3098317 -1.1168648 16 P -1.1168648 -0.2495128 0.3098317 -0.3098317 -1.1168648 -0.2495128 0.2495128 -0.3098317 -1.1168648 17 Br -1.9453332 0.2855691 -0.2773684 0.2067418 -1.7903366 -0.0971064 -0.3431509 -0.1427290 -1.6544535 18 Br -1.6544535 -0.3431509 -0.1427290 -0.2773684 -1.9453332 0.2855691 -0.0971064 0.2067418 -1.7903366 19 Br -1.7903366 -0.0971064 0.2067418 -0.1427290 -1.6544535 -0.3431509 0.2855691 -0.2773684 -1.9453332 20 Br -1.7903366 -0.0971064 -0.2067418 -0.1427290 -1.6544535 0.3431509 -0.2855691 0.2773684 -1.9453332 21 Br -1.6544535 0.3431509 0.1427290 0.2773684 -1.9453332 0.2855691 0.0971064 0.2067418 -1.7903366 22 Br -1.7903366 0.0971064 0.2067418 0.1427290 -1.6544535 0.3431509 0.2855691 0.2773684 -1.9453332 23 Br -1.6544535 -0.3431509 0.1427290 -0.2773684 -1.9453332 -0.2855691 0.0971064 -0.2067418 -1.7903366 24 Br -1.6544535 0.3431509 -0.1427290 0.2773684 -1.9453332 -0.2855691 -0.0971064 -0.2067418 -1.7903366 25 Br -1.7903366 0.0971064 -0.2067418 0.1427290 -1.6544535 -0.3431509 -0.2855691 -0.2773684 -1.9453332 26 Br -1.9453332 -0.2855691 0.2773684 -0.2067418 -1.7903366 -0.0971064 0.3431509 -0.1427290 -1.6544535 27 Br -1.9453332 -0.2855691 -0.2773684 -0.2067418 -1.7903366 0.0971064 -0.3431509 0.1427290 -1.6544535 28 Br -1.9453332 0.2855691 0.2773684 0.2067418 -1.7903366 0.0971064 0.3431509 0.1427290 -1.6544535 29 Br -1.9453332 0.2855691 -0.2773684 0.2067418 -1.7903366 -0.0971064 -0.3431509 -0.1427290 -1.6544535 30 Br -1.6544535 -0.3431509 -0.1427290 -0.2773684 -1.9453332 0.2855691 -0.0971064 0.2067418 -1.7903366 31 Br -1.7903366 -0.0971064 0.2067418 -0.1427290 -1.6544535 -0.3431509 0.2855691 -0.2773684 -1.9453332 32 Br -1.7903366 -0.0971064 -0.2067418 -0.1427290 -1.6544535 0.3431509 -0.2855691 0.2773684 -1.9453332 33 Br -1.6544535 0.3431509 0.1427290 0.2773684 -1.9453332 0.2855691 0.0971064 0.2067418 -1.7903366 34 Br -1.7903366 0.0971064 0.2067418 0.1427290 -1.6544535 0.3431509 0.2855691 0.2773684 -1.9453332 35 Br -1.6544535 -0.3431509 0.1427290 -0.2773684 -1.9453332 -0.2855691 0.0971064 -0.2067418 -1.7903366 36 Br -1.6544535 0.3431509 -0.1427290 0.2773684 -1.9453332 -0.2855691 -0.0971064 -0.2067418 -1.7903366 37 Br -1.7903366 0.0971064 -0.2067418 0.1427290 -1.6544535 -0.3431509 -0.2855691 -0.2773684 -1.9453332 38 Br -1.9453332 -0.2855691 0.2773684 -0.2067418 -1.7903366 -0.0971064 0.3431509 -0.1427290 -1.6544535 39 Br -1.9453332 -0.2855691 -0.2773684 -0.2067418 -1.7903366 0.0971064 -0.3431509 0.1427290 -1.6544535 40 Br -1.9453332 0.2855691 0.2773684 0.2067418 -1.7903366 0.0971064 0.3431509 0.1427290 -1.6544535 41 Cd 1.9388159 0.3856506 -0.1956973 0.4156406 1.9718351 -0.3632650 0.0519182 -0.1132630 2.0029737 42 Cd 2.0029737 0.0519182 -0.1132630 -0.1956973 1.9388159 0.3856506 -0.3632650 0.4156406 1.9718351 43 Cd 1.9718351 -0.3632650 0.4156406 -0.1132630 2.0029737 0.0519182 0.3856506 -0.1956973 1.9388159 44 Cd 1.9718351 -0.3632650 -0.4156406 -0.1132630 2.0029737 -0.0519182 -0.3856506 0.1956973 1.9388159 45 Cd 2.0029737 -0.0519182 0.1132630 0.1956973 1.9388159 0.3856506 0.3632650 0.4156406 1.9718351 46 Cd 1.9718351 0.3632650 0.4156406 0.1132630 2.0029737 -0.0519182 0.3856506 0.1956973 1.9388159 47 Cd 2.0029737 0.0519182 0.1132630 -0.1956973 1.9388159 -0.3856506 0.3632650 -0.4156406 1.9718351 48 Cd 2.0029737 -0.0519182 -0.1132630 0.1956973 1.9388159 -0.3856506 -0.3632650 -0.4156406 1.9718351 49 Cd 1.9718351 0.3632650 -0.4156406 0.1132630 2.0029737 0.0519182 -0.3856506 -0.1956973 1.9388159 50 Cd 1.9388159 -0.3856506 0.1956973 -0.4156406 1.9718351 -0.3632650 -0.0519182 -0.1132630 2.0029737 51 Cd 1.9388159 -0.3856506 -0.1956973 -0.4156406 1.9718351 0.3632650 0.0519182 0.1132630 2.0029737 52 Cd 1.9388159 0.3856506 0.1956973 0.4156406 1.9718351 0.3632650 -0.0519182 0.1132630 2.0029737 53 Cd 1.9388159 0.3856506 -0.1956973 0.4156406 1.9718351 -0.3632650 0.0519182 -0.1132630 2.0029737 54 Cd 2.0029737 0.0519182 -0.1132630 -0.1956973 1.9388159 0.3856506 -0.3632650 0.4156406 1.9718351 55 Cd 1.9718351 -0.3632650 0.4156406 -0.1132630 2.0029737 0.0519182 0.3856506 -0.1956973 1.9388159 56 Cd 1.9718351 -0.3632650 -0.4156406 -0.1132630 2.0029737 -0.0519182 -0.3856506 0.1956973 1.9388159 57 Cd 2.0029737 -0.0519182 0.1132630 0.1956973 1.9388159 0.3856506 0.3632650 0.4156406 1.9718351 58 Cd 1.9718351 0.3632650 0.4156406 0.1132630 2.0029737 -0.0519182 0.3856506 0.1956973 1.9388159 59 Cd 2.0029737 0.0519182 0.1132630 -0.1956973 1.9388159 -0.3856506 0.3632650 -0.4156406 1.9718351 60 Cd 2.0029737 -0.0519182 -0.1132630 0.1956973 1.9388159 -0.3856506 -0.3632650 -0.4156406 1.9718351 61 Cd 1.9718351 0.3632650 -0.4156406 0.1132630 2.0029737 0.0519182 -0.3856506 -0.1956973 1.9388159 62 Cd 1.9388159 -0.3856506 0.1956973 -0.4156406 1.9718351 -0.3632650 -0.0519182 -0.1132630 2.0029737 63 Cd 1.9388159 -0.3856506 -0.1956973 -0.4156406 1.9718351 0.3632650 0.0519182 0.1132630 2.0029737 64 Cd 1.9388159 0.3856506 0.1956973 0.4156406 1.9718351 0.3632650 -0.0519182 0.1132630 2.0029737 65 Cd 2.0813479 0.0522733 0.1631385 0.1631385 2.0813479 0.0522733 0.0522733 0.1631385 2.0813479 66 Cd 2.0813479 0.0522733 -0.1631385 0.1631385 2.0813479 -0.0522733 -0.0522733 -0.1631385 2.0813479 67 Cd 2.0813479 -0.0522733 -0.1631385 -0.1631385 2.0813479 0.0522733 -0.0522733 0.1631385 2.0813479 68 Cd 2.0813479 -0.0522733 0.1631385 -0.1631385 2.0813479 -0.0522733 0.0522733 -0.1631385 2.0813479 69 Cd 2.0813479 0.0522733 0.1631385 0.1631385 2.0813479 0.0522733 0.0522733 0.1631385 2.0813479 70 Cd 2.0813479 0.0522733 -0.1631385 0.1631385 2.0813479 -0.0522733 -0.0522733 -0.1631385 2.0813479 71 Cd 2.0813479 -0.0522733 -0.1631385 -0.1631385 2.0813479 0.0522733 -0.0522733 0.1631385 2.0813479 72 Cd 2.0813479 -0.0522733 0.1631385 -0.1631385 2.0813479 -0.0522733 0.0522733 -0.1631385 2.0813479 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 134 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 14), data: (648, 32) @ (32, 14) |-- (148, 134), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.702 Solver_block: 200 / 400 - Time: 0.716 Solver_block: 300 / 400 - Time: 0.714 Solver_block: 400 / 400 - Time: 0.716 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.868 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 134 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 14), data: (648, 32) @ (32, 14) |-- (148, 134), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), 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 07:41:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:41:19]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.318678740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.318678740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.318678740000001 Atomic positions (fractional): 1 P 0.60518542972489 0.60518542972489 0.60518542972489 30.974 2 P 0.89481457027511 0.39481457027511 0.10518542972489 30.974 3 P 0.10518542972489 0.89481457027511 0.39481457027511 30.974 4 P 0.39481457027511 0.10518542972489 0.89481457027511 30.974 5 P 0.39481457027511 0.39481457027511 0.39481457027511 30.974 6 P 0.10518542972489 0.60518542972489 0.89481457027511 30.974 7 P 0.89481457027511 0.10518542972489 0.60518542972489 30.974 8 P 0.60518542972489 0.89481457027511 0.10518542972489 30.974 9 P 0.94903446860580 0.94903446860580 0.94903446860580 30.974 10 P 0.55096553139420 0.05096553139420 0.44903446860580 30.974 11 P 0.44903446860580 0.55096553139420 0.05096553139420 30.974 12 P 0.05096553139420 0.44903446860580 0.55096553139420 30.974 13 P 0.05096553139420 0.05096553139420 0.05096553139420 30.974 14 P 0.44903446860580 0.94903446860580 0.55096553139420 30.974 15 P 0.55096553139420 0.44903446860580 0.94903446860580 30.974 16 P 0.94903446860580 0.55096553139420 0.44903446860580 30.974 17 Br 0.68879269384676 0.93678526345868 0.76348576497450 79.904 18 Br 0.76348576497450 0.68879269384676 0.93678526345868 79.904 19 Br 0.93678526345868 0.76348576497450 0.68879269384676 79.904 20 Br 0.56321473654132 0.23651423502550 0.18879269384676 79.904 21 Br 0.26348576497450 0.81120730615324 0.06321473654132 79.904 22 Br 0.06321473654132 0.26348576497450 0.81120730615324 79.904 23 Br 0.73651423502550 0.31120730615324 0.43678526345868 79.904 24 Br 0.23651423502550 0.18879269384676 0.56321473654132 79.904 25 Br 0.43678526345868 0.73651423502550 0.31120730615324 79.904 26 Br 0.18879269384676 0.56321473654132 0.23651423502550 79.904 27 Br 0.31120730615324 0.43678526345868 0.73651423502550 79.904 28 Br 0.81120730615324 0.06321473654132 0.26348576497450 79.904 29 Br 0.31120730615324 0.06321473654132 0.23651423502550 79.904 30 Br 0.23651423502550 0.31120730615324 0.06321473654132 79.904 31 Br 0.06321473654132 0.23651423502550 0.31120730615324 79.904 32 Br 0.43678526345868 0.76348576497450 0.81120730615324 79.904 33 Br 0.73651423502550 0.18879269384676 0.93678526345868 79.904 34 Br 0.93678526345868 0.73651423502550 0.18879269384676 79.904 35 Br 0.26348576497450 0.68879269384676 0.56321473654132 79.904 36 Br 0.76348576497450 0.81120730615324 0.43678526345868 79.904 37 Br 0.56321473654132 0.26348576497450 0.68879269384676 79.904 38 Br 0.81120730615324 0.43678526345868 0.76348576497450 79.904 39 Br 0.68879269384676 0.56321473654132 0.26348576497450 79.904 40 Br 0.18879269384676 0.93678526345868 0.73651423502550 79.904 41 Cd 0.53153657469904 0.49303251408472 0.75292818148082 112.411 42 Cd 0.75292818148082 0.53153657469904 0.49303251408472 112.411 43 Cd 0.49303251408472 0.75292818148082 0.53153657469904 112.411 44 Cd 0.00696748591528 0.24707181851918 0.03153657469904 112.411 45 Cd 0.25292818148082 0.96846342530096 0.50696748591528 112.411 46 Cd 0.50696748591528 0.25292818148082 0.96846342530096 112.411 47 Cd 0.74707181851918 0.46846342530097 0.99303251408472 112.411 48 Cd 0.24707181851918 0.03153657469904 0.00696748591528 112.411 49 Cd 0.99303251408472 0.74707181851918 0.46846342530097 112.411 50 Cd 0.03153657469904 0.00696748591528 0.24707181851918 112.411 51 Cd 0.46846342530097 0.99303251408472 0.74707181851918 112.411 52 Cd 0.96846342530096 0.50696748591528 0.25292818148082 112.411 53 Cd 0.46846342530097 0.50696748591528 0.24707181851918 112.411 54 Cd 0.24707181851918 0.46846342530097 0.50696748591528 112.411 55 Cd 0.50696748591528 0.24707181851918 0.46846342530097 112.411 56 Cd 0.99303251408472 0.75292818148082 0.96846342530096 112.411 57 Cd 0.74707181851918 0.03153657469904 0.49303251408472 112.411 58 Cd 0.49303251408472 0.74707181851918 0.03153657469904 112.411 59 Cd 0.25292818148082 0.53153657469904 0.00696748591528 112.411 60 Cd 0.75292818148082 0.96846342530096 0.99303251408472 112.411 61 Cd 0.00696748591528 0.25292818148082 0.53153657469904 112.411 62 Cd 0.96846342530096 0.99303251408472 0.75292818148082 112.411 63 Cd 0.53153657469904 0.00696748591528 0.25292818148082 112.411 64 Cd 0.03153657469904 0.49303251408472 0.74707181851918 112.411 65 Cd 0.72106922853630 0.72106922853630 0.72106922853630 112.411 66 Cd 0.77893077146370 0.27893077146369 0.22106922853631 112.411 67 Cd 0.22106922853631 0.77893077146370 0.27893077146369 112.411 68 Cd 0.27893077146369 0.22106922853631 0.77893077146370 112.411 69 Cd 0.27893077146369 0.27893077146369 0.27893077146369 112.411 70 Cd 0.22106922853631 0.72106922853630 0.77893077146370 112.411 71 Cd 0.77893077146370 0.22106922853631 0.72106922853630 112.411 72 Cd 0.72106922853630 0.77893077146370 0.22106922853631 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.318678740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.318678740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.318678740000001 Atomic positions (fractional): 1 P 0.60518542972489 0.60518542972489 0.60518542972489 30.974 > 1 2 P 0.89481457027511 0.39481457027511 0.10518542972489 30.974 > 2 3 P 0.10518542972489 0.89481457027511 0.39481457027511 30.974 > 3 4 P 0.39481457027511 0.10518542972489 0.89481457027511 30.974 > 4 5 P 0.39481457027511 0.39481457027511 0.39481457027511 30.974 > 5 6 P 0.10518542972489 0.60518542972489 0.89481457027511 30.974 > 6 7 P 0.89481457027511 0.10518542972489 0.60518542972489 30.974 > 7 8 P 0.60518542972489 0.89481457027511 0.10518542972489 30.974 > 8 9 P 0.94903446860580 0.94903446860580 0.94903446860580 30.974 > 9 10 P 0.55096553139420 0.05096553139420 0.44903446860580 30.974 > 10 11 P 0.44903446860580 0.55096553139420 0.05096553139420 30.974 > 11 12 P 0.05096553139420 0.44903446860580 0.55096553139420 30.974 > 12 13 P 0.05096553139420 0.05096553139420 0.05096553139420 30.974 > 13 14 P 0.44903446860580 0.94903446860580 0.55096553139420 30.974 > 14 15 P 0.55096553139420 0.44903446860580 0.94903446860580 30.974 > 15 16 P 0.94903446860580 0.55096553139420 0.44903446860580 30.974 > 16 17 Br 0.68879269384676 0.93678526345868 0.76348576497450 79.904 > 17 18 Br 0.76348576497450 0.68879269384676 0.93678526345868 79.904 > 18 19 Br 0.93678526345868 0.76348576497450 0.68879269384676 79.904 > 19 20 Br 0.56321473654132 0.23651423502550 0.18879269384676 79.904 > 20 21 Br 0.26348576497450 0.81120730615324 0.06321473654132 79.904 > 21 22 Br 0.06321473654132 0.26348576497450 0.81120730615324 79.904 > 22 23 Br 0.73651423502550 0.31120730615324 0.43678526345868 79.904 > 23 24 Br 0.23651423502550 0.18879269384676 0.56321473654132 79.904 > 24 25 Br 0.43678526345868 0.73651423502550 0.31120730615324 79.904 > 25 26 Br 0.18879269384676 0.56321473654132 0.23651423502550 79.904 > 26 27 Br 0.31120730615324 0.43678526345868 0.73651423502550 79.904 > 27 28 Br 0.81120730615324 0.06321473654132 0.26348576497450 79.904 > 28 29 Br 0.31120730615324 0.06321473654132 0.23651423502550 79.904 > 29 30 Br 0.23651423502550 0.31120730615324 0.06321473654132 79.904 > 30 31 Br 0.06321473654132 0.23651423502550 0.31120730615324 79.904 > 31 32 Br 0.43678526345868 0.76348576497450 0.81120730615324 79.904 > 32 33 Br 0.73651423502550 0.18879269384676 0.93678526345868 79.904 > 33 34 Br 0.93678526345868 0.73651423502550 0.18879269384676 79.904 > 34 35 Br 0.26348576497450 0.68879269384676 0.56321473654132 79.904 > 35 36 Br 0.76348576497450 0.81120730615324 0.43678526345868 79.904 > 36 37 Br 0.56321473654132 0.26348576497450 0.68879269384676 79.904 > 37 38 Br 0.81120730615324 0.43678526345868 0.76348576497450 79.904 > 38 39 Br 0.68879269384676 0.56321473654132 0.26348576497450 79.904 > 39 40 Br 0.18879269384676 0.93678526345868 0.73651423502550 79.904 > 40 41 Cd 0.53153657469904 0.49303251408472 0.75292818148082 112.411 > 41 42 Cd 0.75292818148082 0.53153657469904 0.49303251408472 112.411 > 42 43 Cd 0.49303251408472 0.75292818148082 0.53153657469904 112.411 > 43 44 Cd 0.00696748591528 0.24707181851918 0.03153657469904 112.411 > 44 45 Cd 0.25292818148082 0.96846342530096 0.50696748591528 112.411 > 45 46 Cd 0.50696748591528 0.25292818148082 0.96846342530096 112.411 > 46 47 Cd 0.74707181851918 0.46846342530097 0.99303251408472 112.411 > 47 48 Cd 0.24707181851918 0.03153657469904 0.00696748591528 112.411 > 48 49 Cd 0.99303251408472 0.74707181851918 0.46846342530097 112.411 > 49 50 Cd 0.03153657469904 0.00696748591528 0.24707181851918 112.411 > 50 51 Cd 0.46846342530097 0.99303251408472 0.74707181851918 112.411 > 51 52 Cd 0.96846342530096 0.50696748591528 0.25292818148082 112.411 > 52 53 Cd 0.46846342530097 0.50696748591528 0.24707181851918 112.411 > 53 54 Cd 0.24707181851918 0.46846342530097 0.50696748591528 112.411 > 54 55 Cd 0.50696748591528 0.24707181851918 0.46846342530097 112.411 > 55 56 Cd 0.99303251408472 0.75292818148082 0.96846342530096 112.411 > 56 57 Cd 0.74707181851918 0.03153657469904 0.49303251408472 112.411 > 57 58 Cd 0.49303251408472 0.74707181851918 0.03153657469904 112.411 > 58 59 Cd 0.25292818148082 0.53153657469904 0.00696748591528 112.411 > 59 60 Cd 0.75292818148082 0.96846342530096 0.99303251408472 112.411 > 60 61 Cd 0.00696748591528 0.25292818148082 0.53153657469904 112.411 > 61 62 Cd 0.96846342530096 0.99303251408472 0.75292818148082 112.411 > 62 63 Cd 0.53153657469904 0.00696748591528 0.25292818148082 112.411 > 63 64 Cd 0.03153657469904 0.49303251408472 0.74707181851918 112.411 > 64 65 Cd 0.72106922853630 0.72106922853630 0.72106922853630 112.411 > 65 66 Cd 0.77893077146370 0.27893077146369 0.22106922853631 112.411 > 66 67 Cd 0.22106922853631 0.77893077146370 0.27893077146369 112.411 > 67 68 Cd 0.27893077146369 0.22106922853631 0.77893077146370 112.411 > 68 69 Cd 0.27893077146369 0.27893077146369 0.27893077146369 112.411 > 69 70 Cd 0.22106922853631 0.72106922853630 0.77893077146370 112.411 > 70 71 Cd 0.77893077146370 0.22106922853631 0.72106922853630 112.411 > 71 72 Cd 0.72106922853630 0.77893077146370 0.22106922853631 112.411 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7799894 0.0000000 0.0000000 0.0000000 6.7799894 0.0000000 0.0000000 0.0000000 6.7799894 -------------------------- Born effective charges -------------------------- 1 P -1.4879846 0.1394684 0.1424888 0.1424888 -1.4879846 0.1394684 0.1394684 0.1424888 -1.4879846 2 P -1.4879846 0.1394684 -0.1424888 0.1424888 -1.4879846 -0.1394684 -0.1394684 -0.1424888 -1.4879846 3 P -1.4879846 -0.1394684 -0.1424888 -0.1424888 -1.4879846 0.1394684 -0.1394684 0.1424888 -1.4879846 4 P -1.4879846 -0.1394684 0.1424888 -0.1424888 -1.4879846 -0.1394684 0.1394684 -0.1424888 -1.4879846 5 P -1.4879846 0.1394684 0.1424888 0.1424888 -1.4879846 0.1394684 0.1394684 0.1424888 -1.4879846 6 P -1.4879846 0.1394684 -0.1424888 0.1424888 -1.4879846 -0.1394684 -0.1394684 -0.1424888 -1.4879846 7 P -1.4879846 -0.1394684 -0.1424888 -0.1424888 -1.4879846 0.1394684 -0.1394684 0.1424888 -1.4879846 8 P -1.4879846 -0.1394684 0.1424888 -0.1424888 -1.4879846 -0.1394684 0.1394684 -0.1424888 -1.4879846 9 P -1.1168648 0.2495128 0.3098317 0.3098317 -1.1168648 0.2495128 0.2495128 0.3098317 -1.1168648 10 P -1.1168648 0.2495128 -0.3098317 0.3098317 -1.1168648 -0.2495128 -0.2495128 -0.3098317 -1.1168648 11 P -1.1168648 -0.2495128 -0.3098317 -0.3098317 -1.1168648 0.2495128 -0.2495128 0.3098317 -1.1168648 12 P -1.1168648 -0.2495128 0.3098317 -0.3098317 -1.1168648 -0.2495128 0.2495128 -0.3098317 -1.1168648 13 P -1.1168648 0.2495128 0.3098317 0.3098317 -1.1168648 0.2495128 0.2495128 0.3098317 -1.1168648 14 P -1.1168648 0.2495128 -0.3098317 0.3098317 -1.1168648 -0.2495128 -0.2495128 -0.3098317 -1.1168648 15 P -1.1168648 -0.2495128 -0.3098317 -0.3098317 -1.1168648 0.2495128 -0.2495128 0.3098317 -1.1168648 16 P -1.1168648 -0.2495128 0.3098317 -0.3098317 -1.1168648 -0.2495128 0.2495128 -0.3098317 -1.1168648 17 Br -1.9453332 0.2855691 -0.2773684 0.2067418 -1.7903366 -0.0971064 -0.3431509 -0.1427290 -1.6544535 18 Br -1.6544535 -0.3431509 -0.1427290 -0.2773684 -1.9453332 0.2855691 -0.0971064 0.2067418 -1.7903366 19 Br -1.7903366 -0.0971064 0.2067418 -0.1427290 -1.6544535 -0.3431509 0.2855691 -0.2773684 -1.9453332 20 Br -1.7903366 -0.0971064 -0.2067418 -0.1427290 -1.6544535 0.3431509 -0.2855691 0.2773684 -1.9453332 21 Br -1.6544535 0.3431509 0.1427290 0.2773684 -1.9453332 0.2855691 0.0971064 0.2067418 -1.7903366 22 Br -1.7903366 0.0971064 0.2067418 0.1427290 -1.6544535 0.3431509 0.2855691 0.2773684 -1.9453332 23 Br -1.6544535 -0.3431509 0.1427290 -0.2773684 -1.9453332 -0.2855691 0.0971064 -0.2067418 -1.7903366 24 Br -1.6544535 0.3431509 -0.1427290 0.2773684 -1.9453332 -0.2855691 -0.0971064 -0.2067418 -1.7903366 25 Br -1.7903366 0.0971064 -0.2067418 0.1427290 -1.6544535 -0.3431509 -0.2855691 -0.2773684 -1.9453332 26 Br -1.9453332 -0.2855691 0.2773684 -0.2067418 -1.7903366 -0.0971064 0.3431509 -0.1427290 -1.6544535 27 Br -1.9453332 -0.2855691 -0.2773684 -0.2067418 -1.7903366 0.0971064 -0.3431509 0.1427290 -1.6544535 28 Br -1.9453332 0.2855691 0.2773684 0.2067418 -1.7903366 0.0971064 0.3431509 0.1427290 -1.6544535 29 Br -1.9453332 0.2855691 -0.2773684 0.2067418 -1.7903366 -0.0971064 -0.3431509 -0.1427290 -1.6544535 30 Br -1.6544535 -0.3431509 -0.1427290 -0.2773684 -1.9453332 0.2855691 -0.0971064 0.2067418 -1.7903366 31 Br -1.7903366 -0.0971064 0.2067418 -0.1427290 -1.6544535 -0.3431509 0.2855691 -0.2773684 -1.9453332 32 Br -1.7903366 -0.0971064 -0.2067418 -0.1427290 -1.6544535 0.3431509 -0.2855691 0.2773684 -1.9453332 33 Br -1.6544535 0.3431509 0.1427290 0.2773684 -1.9453332 0.2855691 0.0971064 0.2067418 -1.7903366 34 Br -1.7903366 0.0971064 0.2067418 0.1427290 -1.6544535 0.3431509 0.2855691 0.2773684 -1.9453332 35 Br -1.6544535 -0.3431509 0.1427290 -0.2773684 -1.9453332 -0.2855691 0.0971064 -0.2067418 -1.7903366 36 Br -1.6544535 0.3431509 -0.1427290 0.2773684 -1.9453332 -0.2855691 -0.0971064 -0.2067418 -1.7903366 37 Br -1.7903366 0.0971064 -0.2067418 0.1427290 -1.6544535 -0.3431509 -0.2855691 -0.2773684 -1.9453332 38 Br -1.9453332 -0.2855691 0.2773684 -0.2067418 -1.7903366 -0.0971064 0.3431509 -0.1427290 -1.6544535 39 Br -1.9453332 -0.2855691 -0.2773684 -0.2067418 -1.7903366 0.0971064 -0.3431509 0.1427290 -1.6544535 40 Br -1.9453332 0.2855691 0.2773684 0.2067418 -1.7903366 0.0971064 0.3431509 0.1427290 -1.6544535 41 Cd 1.9388159 0.3856506 -0.1956973 0.4156406 1.9718351 -0.3632650 0.0519182 -0.1132630 2.0029737 42 Cd 2.0029737 0.0519182 -0.1132630 -0.1956973 1.9388159 0.3856506 -0.3632650 0.4156406 1.9718351 43 Cd 1.9718351 -0.3632650 0.4156406 -0.1132630 2.0029737 0.0519182 0.3856506 -0.1956973 1.9388159 44 Cd 1.9718351 -0.3632650 -0.4156406 -0.1132630 2.0029737 -0.0519182 -0.3856506 0.1956973 1.9388159 45 Cd 2.0029737 -0.0519182 0.1132630 0.1956973 1.9388159 0.3856506 0.3632650 0.4156406 1.9718351 46 Cd 1.9718351 0.3632650 0.4156406 0.1132630 2.0029737 -0.0519182 0.3856506 0.1956973 1.9388159 47 Cd 2.0029737 0.0519182 0.1132630 -0.1956973 1.9388159 -0.3856506 0.3632650 -0.4156406 1.9718351 48 Cd 2.0029737 -0.0519182 -0.1132630 0.1956973 1.9388159 -0.3856506 -0.3632650 -0.4156406 1.9718351 49 Cd 1.9718351 0.3632650 -0.4156406 0.1132630 2.0029737 0.0519182 -0.3856506 -0.1956973 1.9388159 50 Cd 1.9388159 -0.3856506 0.1956973 -0.4156406 1.9718351 -0.3632650 -0.0519182 -0.1132630 2.0029737 51 Cd 1.9388159 -0.3856506 -0.1956973 -0.4156406 1.9718351 0.3632650 0.0519182 0.1132630 2.0029737 52 Cd 1.9388159 0.3856506 0.1956973 0.4156406 1.9718351 0.3632650 -0.0519182 0.1132630 2.0029737 53 Cd 1.9388159 0.3856506 -0.1956973 0.4156406 1.9718351 -0.3632650 0.0519182 -0.1132630 2.0029737 54 Cd 2.0029737 0.0519182 -0.1132630 -0.1956973 1.9388159 0.3856506 -0.3632650 0.4156406 1.9718351 55 Cd 1.9718351 -0.3632650 0.4156406 -0.1132630 2.0029737 0.0519182 0.3856506 -0.1956973 1.9388159 56 Cd 1.9718351 -0.3632650 -0.4156406 -0.1132630 2.0029737 -0.0519182 -0.3856506 0.1956973 1.9388159 57 Cd 2.0029737 -0.0519182 0.1132630 0.1956973 1.9388159 0.3856506 0.3632650 0.4156406 1.9718351 58 Cd 1.9718351 0.3632650 0.4156406 0.1132630 2.0029737 -0.0519182 0.3856506 0.1956973 1.9388159 59 Cd 2.0029737 0.0519182 0.1132630 -0.1956973 1.9388159 -0.3856506 0.3632650 -0.4156406 1.9718351 60 Cd 2.0029737 -0.0519182 -0.1132630 0.1956973 1.9388159 -0.3856506 -0.3632650 -0.4156406 1.9718351 61 Cd 1.9718351 0.3632650 -0.4156406 0.1132630 2.0029737 0.0519182 -0.3856506 -0.1956973 1.9388159 62 Cd 1.9388159 -0.3856506 0.1956973 -0.4156406 1.9718351 -0.3632650 -0.0519182 -0.1132630 2.0029737 63 Cd 1.9388159 -0.3856506 -0.1956973 -0.4156406 1.9718351 0.3632650 0.0519182 0.1132630 2.0029737 64 Cd 1.9388159 0.3856506 0.1956973 0.4156406 1.9718351 0.3632650 -0.0519182 0.1132630 2.0029737 65 Cd 2.0813479 0.0522733 0.1631385 0.1631385 2.0813479 0.0522733 0.0522733 0.1631385 2.0813479 66 Cd 2.0813479 0.0522733 -0.1631385 0.1631385 2.0813479 -0.0522733 -0.0522733 -0.1631385 2.0813479 67 Cd 2.0813479 -0.0522733 -0.1631385 -0.1631385 2.0813479 0.0522733 -0.0522733 0.1631385 2.0813479 68 Cd 2.0813479 -0.0522733 0.1631385 -0.1631385 2.0813479 -0.0522733 0.0522733 -0.1631385 2.0813479 69 Cd 2.0813479 0.0522733 0.1631385 0.1631385 2.0813479 0.0522733 0.0522733 0.1631385 2.0813479 70 Cd 2.0813479 0.0522733 -0.1631385 0.1631385 2.0813479 -0.0522733 -0.0522733 -0.1631385 2.0813479 71 Cd 2.0813479 -0.0522733 -0.1631385 -0.1631385 2.0813479 0.0522733 -0.0522733 0.1631385 2.0813479 72 Cd 2.0813479 -0.0522733 0.1631385 -0.1631385 2.0813479 -0.0522733 0.0522733 -0.1631385 2.0813479 ---------------------------------------------------------------------------- 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] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xyy) -0.00000000 (yxy) -0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:41:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:41:32]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.318678740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.318678740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.318678740000001 Atomic positions (fractional): 1 P 0.60518542972489 0.60518542972489 0.60518542972489 30.974 2 P 0.89481457027511 0.39481457027511 0.10518542972489 30.974 3 P 0.10518542972489 0.89481457027511 0.39481457027511 30.974 4 P 0.39481457027511 0.10518542972489 0.89481457027511 30.974 5 P 0.39481457027511 0.39481457027511 0.39481457027511 30.974 6 P 0.10518542972489 0.60518542972489 0.89481457027511 30.974 7 P 0.89481457027511 0.10518542972489 0.60518542972489 30.974 8 P 0.60518542972489 0.89481457027511 0.10518542972489 30.974 9 P 0.94903446860580 0.94903446860580 0.94903446860580 30.974 10 P 0.55096553139420 0.05096553139420 0.44903446860580 30.974 11 P 0.44903446860580 0.55096553139420 0.05096553139420 30.974 12 P 0.05096553139420 0.44903446860580 0.55096553139420 30.974 13 P 0.05096553139420 0.05096553139420 0.05096553139420 30.974 14 P 0.44903446860580 0.94903446860580 0.55096553139420 30.974 15 P 0.55096553139420 0.44903446860580 0.94903446860580 30.974 16 P 0.94903446860580 0.55096553139420 0.44903446860580 30.974 17 Br 0.68879269384676 0.93678526345868 0.76348576497450 79.904 18 Br 0.76348576497450 0.68879269384676 0.93678526345868 79.904 19 Br 0.93678526345868 0.76348576497450 0.68879269384676 79.904 20 Br 0.56321473654132 0.23651423502550 0.18879269384676 79.904 21 Br 0.26348576497450 0.81120730615324 0.06321473654132 79.904 22 Br 0.06321473654132 0.26348576497450 0.81120730615324 79.904 23 Br 0.73651423502550 0.31120730615324 0.43678526345868 79.904 24 Br 0.23651423502550 0.18879269384676 0.56321473654132 79.904 25 Br 0.43678526345868 0.73651423502550 0.31120730615324 79.904 26 Br 0.18879269384676 0.56321473654132 0.23651423502550 79.904 27 Br 0.31120730615324 0.43678526345868 0.73651423502550 79.904 28 Br 0.81120730615324 0.06321473654132 0.26348576497450 79.904 29 Br 0.31120730615324 0.06321473654132 0.23651423502550 79.904 30 Br 0.23651423502550 0.31120730615324 0.06321473654132 79.904 31 Br 0.06321473654132 0.23651423502550 0.31120730615324 79.904 32 Br 0.43678526345868 0.76348576497450 0.81120730615324 79.904 33 Br 0.73651423502550 0.18879269384676 0.93678526345868 79.904 34 Br 0.93678526345868 0.73651423502550 0.18879269384676 79.904 35 Br 0.26348576497450 0.68879269384676 0.56321473654132 79.904 36 Br 0.76348576497450 0.81120730615324 0.43678526345868 79.904 37 Br 0.56321473654132 0.26348576497450 0.68879269384676 79.904 38 Br 0.81120730615324 0.43678526345868 0.76348576497450 79.904 39 Br 0.68879269384676 0.56321473654132 0.26348576497450 79.904 40 Br 0.18879269384676 0.93678526345868 0.73651423502550 79.904 41 Cd 0.53153657469904 0.49303251408472 0.75292818148082 112.411 42 Cd 0.75292818148082 0.53153657469904 0.49303251408472 112.411 43 Cd 0.49303251408472 0.75292818148082 0.53153657469904 112.411 44 Cd 0.00696748591528 0.24707181851918 0.03153657469904 112.411 45 Cd 0.25292818148082 0.96846342530096 0.50696748591528 112.411 46 Cd 0.50696748591528 0.25292818148082 0.96846342530096 112.411 47 Cd 0.74707181851918 0.46846342530097 0.99303251408472 112.411 48 Cd 0.24707181851918 0.03153657469904 0.00696748591528 112.411 49 Cd 0.99303251408472 0.74707181851918 0.46846342530097 112.411 50 Cd 0.03153657469904 0.00696748591528 0.24707181851918 112.411 51 Cd 0.46846342530097 0.99303251408472 0.74707181851918 112.411 52 Cd 0.96846342530096 0.50696748591528 0.25292818148082 112.411 53 Cd 0.46846342530097 0.50696748591528 0.24707181851918 112.411 54 Cd 0.24707181851918 0.46846342530097 0.50696748591528 112.411 55 Cd 0.50696748591528 0.24707181851918 0.46846342530097 112.411 56 Cd 0.99303251408472 0.75292818148082 0.96846342530096 112.411 57 Cd 0.74707181851918 0.03153657469904 0.49303251408472 112.411 58 Cd 0.49303251408472 0.74707181851918 0.03153657469904 112.411 59 Cd 0.25292818148082 0.53153657469904 0.00696748591528 112.411 60 Cd 0.75292818148082 0.96846342530096 0.99303251408472 112.411 61 Cd 0.00696748591528 0.25292818148082 0.53153657469904 112.411 62 Cd 0.96846342530096 0.99303251408472 0.75292818148082 112.411 63 Cd 0.53153657469904 0.00696748591528 0.25292818148082 112.411 64 Cd 0.03153657469904 0.49303251408472 0.74707181851918 112.411 65 Cd 0.72106922853630 0.72106922853630 0.72106922853630 112.411 66 Cd 0.77893077146370 0.27893077146369 0.22106922853631 112.411 67 Cd 0.22106922853631 0.77893077146370 0.27893077146369 112.411 68 Cd 0.27893077146369 0.22106922853631 0.77893077146370 112.411 69 Cd 0.27893077146369 0.27893077146369 0.27893077146369 112.411 70 Cd 0.22106922853631 0.72106922853630 0.77893077146370 112.411 71 Cd 0.77893077146370 0.22106922853631 0.72106922853630 112.411 72 Cd 0.72106922853630 0.77893077146370 0.22106922853631 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.318678740000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.318678740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.318678740000001 Atomic positions (fractional): 1 P 0.60518542972489 0.60518542972489 0.60518542972489 30.974 > 1 2 P 0.89481457027511 0.39481457027511 0.10518542972489 30.974 > 2 3 P 0.10518542972489 0.89481457027511 0.39481457027511 30.974 > 3 4 P 0.39481457027511 0.10518542972489 0.89481457027511 30.974 > 4 5 P 0.39481457027511 0.39481457027511 0.39481457027511 30.974 > 5 6 P 0.10518542972489 0.60518542972489 0.89481457027511 30.974 > 6 7 P 0.89481457027511 0.10518542972489 0.60518542972489 30.974 > 7 8 P 0.60518542972489 0.89481457027511 0.10518542972489 30.974 > 8 9 P 0.94903446860580 0.94903446860580 0.94903446860580 30.974 > 9 10 P 0.55096553139420 0.05096553139420 0.44903446860580 30.974 > 10 11 P 0.44903446860580 0.55096553139420 0.05096553139420 30.974 > 11 12 P 0.05096553139420 0.44903446860580 0.55096553139420 30.974 > 12 13 P 0.05096553139420 0.05096553139420 0.05096553139420 30.974 > 13 14 P 0.44903446860580 0.94903446860580 0.55096553139420 30.974 > 14 15 P 0.55096553139420 0.44903446860580 0.94903446860580 30.974 > 15 16 P 0.94903446860580 0.55096553139420 0.44903446860580 30.974 > 16 17 Br 0.68879269384676 0.93678526345868 0.76348576497450 79.904 > 17 18 Br 0.76348576497450 0.68879269384676 0.93678526345868 79.904 > 18 19 Br 0.93678526345868 0.76348576497450 0.68879269384676 79.904 > 19 20 Br 0.56321473654132 0.23651423502550 0.18879269384676 79.904 > 20 21 Br 0.26348576497450 0.81120730615324 0.06321473654132 79.904 > 21 22 Br 0.06321473654132 0.26348576497450 0.81120730615324 79.904 > 22 23 Br 0.73651423502550 0.31120730615324 0.43678526345868 79.904 > 23 24 Br 0.23651423502550 0.18879269384676 0.56321473654132 79.904 > 24 25 Br 0.43678526345868 0.73651423502550 0.31120730615324 79.904 > 25 26 Br 0.18879269384676 0.56321473654132 0.23651423502550 79.904 > 26 27 Br 0.31120730615324 0.43678526345868 0.73651423502550 79.904 > 27 28 Br 0.81120730615324 0.06321473654132 0.26348576497450 79.904 > 28 29 Br 0.31120730615324 0.06321473654132 0.23651423502550 79.904 > 29 30 Br 0.23651423502550 0.31120730615324 0.06321473654132 79.904 > 30 31 Br 0.06321473654132 0.23651423502550 0.31120730615324 79.904 > 31 32 Br 0.43678526345868 0.76348576497450 0.81120730615324 79.904 > 32 33 Br 0.73651423502550 0.18879269384676 0.93678526345868 79.904 > 33 34 Br 0.93678526345868 0.73651423502550 0.18879269384676 79.904 > 34 35 Br 0.26348576497450 0.68879269384676 0.56321473654132 79.904 > 35 36 Br 0.76348576497450 0.81120730615324 0.43678526345868 79.904 > 36 37 Br 0.56321473654132 0.26348576497450 0.68879269384676 79.904 > 37 38 Br 0.81120730615324 0.43678526345868 0.76348576497450 79.904 > 38 39 Br 0.68879269384676 0.56321473654132 0.26348576497450 79.904 > 39 40 Br 0.18879269384676 0.93678526345868 0.73651423502550 79.904 > 40 41 Cd 0.53153657469904 0.49303251408472 0.75292818148082 112.411 > 41 42 Cd 0.75292818148082 0.53153657469904 0.49303251408472 112.411 > 42 43 Cd 0.49303251408472 0.75292818148082 0.53153657469904 112.411 > 43 44 Cd 0.00696748591528 0.24707181851918 0.03153657469904 112.411 > 44 45 Cd 0.25292818148082 0.96846342530096 0.50696748591528 112.411 > 45 46 Cd 0.50696748591528 0.25292818148082 0.96846342530096 112.411 > 46 47 Cd 0.74707181851918 0.46846342530097 0.99303251408472 112.411 > 47 48 Cd 0.24707181851918 0.03153657469904 0.00696748591528 112.411 > 48 49 Cd 0.99303251408472 0.74707181851918 0.46846342530097 112.411 > 49 50 Cd 0.03153657469904 0.00696748591528 0.24707181851918 112.411 > 50 51 Cd 0.46846342530097 0.99303251408472 0.74707181851918 112.411 > 51 52 Cd 0.96846342530096 0.50696748591528 0.25292818148082 112.411 > 52 53 Cd 0.46846342530097 0.50696748591528 0.24707181851918 112.411 > 53 54 Cd 0.24707181851918 0.46846342530097 0.50696748591528 112.411 > 54 55 Cd 0.50696748591528 0.24707181851918 0.46846342530097 112.411 > 55 56 Cd 0.99303251408472 0.75292818148082 0.96846342530096 112.411 > 56 57 Cd 0.74707181851918 0.03153657469904 0.49303251408472 112.411 > 57 58 Cd 0.49303251408472 0.74707181851918 0.03153657469904 112.411 > 58 59 Cd 0.25292818148082 0.53153657469904 0.00696748591528 112.411 > 59 60 Cd 0.75292818148082 0.96846342530096 0.99303251408472 112.411 > 60 61 Cd 0.00696748591528 0.25292818148082 0.53153657469904 112.411 > 61 62 Cd 0.96846342530096 0.99303251408472 0.75292818148082 112.411 > 62 63 Cd 0.53153657469904 0.00696748591528 0.25292818148082 112.411 > 63 64 Cd 0.03153657469904 0.49303251408472 0.74707181851918 112.411 > 64 65 Cd 0.72106922853630 0.72106922853630 0.72106922853630 112.411 > 65 66 Cd 0.77893077146370 0.27893077146369 0.22106922853631 112.411 > 66 67 Cd 0.22106922853631 0.77893077146370 0.27893077146369 112.411 > 67 68 Cd 0.27893077146369 0.22106922853631 0.77893077146370 112.411 > 68 69 Cd 0.27893077146369 0.27893077146369 0.27893077146369 112.411 > 69 70 Cd 0.22106922853631 0.72106922853630 0.77893077146370 112.411 > 70 71 Cd 0.77893077146370 0.22106922853631 0.72106922853630 112.411 > 71 72 Cd 0.72106922853630 0.77893077146370 0.22106922853631 112.411 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7799894 0.0000000 0.0000000 0.0000000 6.7799894 0.0000000 0.0000000 0.0000000 6.7799894 -------------------------- Born effective charges -------------------------- 1 P -1.4879846 0.1394684 0.1424888 0.1424888 -1.4879846 0.1394684 0.1394684 0.1424888 -1.4879846 2 P -1.4879846 0.1394684 -0.1424888 0.1424888 -1.4879846 -0.1394684 -0.1394684 -0.1424888 -1.4879846 3 P -1.4879846 -0.1394684 -0.1424888 -0.1424888 -1.4879846 0.1394684 -0.1394684 0.1424888 -1.4879846 4 P -1.4879846 -0.1394684 0.1424888 -0.1424888 -1.4879846 -0.1394684 0.1394684 -0.1424888 -1.4879846 5 P -1.4879846 0.1394684 0.1424888 0.1424888 -1.4879846 0.1394684 0.1394684 0.1424888 -1.4879846 6 P -1.4879846 0.1394684 -0.1424888 0.1424888 -1.4879846 -0.1394684 -0.1394684 -0.1424888 -1.4879846 7 P -1.4879846 -0.1394684 -0.1424888 -0.1424888 -1.4879846 0.1394684 -0.1394684 0.1424888 -1.4879846 8 P -1.4879846 -0.1394684 0.1424888 -0.1424888 -1.4879846 -0.1394684 0.1394684 -0.1424888 -1.4879846 9 P -1.1168648 0.2495128 0.3098317 0.3098317 -1.1168648 0.2495128 0.2495128 0.3098317 -1.1168648 10 P -1.1168648 0.2495128 -0.3098317 0.3098317 -1.1168648 -0.2495128 -0.2495128 -0.3098317 -1.1168648 11 P -1.1168648 -0.2495128 -0.3098317 -0.3098317 -1.1168648 0.2495128 -0.2495128 0.3098317 -1.1168648 12 P -1.1168648 -0.2495128 0.3098317 -0.3098317 -1.1168648 -0.2495128 0.2495128 -0.3098317 -1.1168648 13 P -1.1168648 0.2495128 0.3098317 0.3098317 -1.1168648 0.2495128 0.2495128 0.3098317 -1.1168648 14 P -1.1168648 0.2495128 -0.3098317 0.3098317 -1.1168648 -0.2495128 -0.2495128 -0.3098317 -1.1168648 15 P -1.1168648 -0.2495128 -0.3098317 -0.3098317 -1.1168648 0.2495128 -0.2495128 0.3098317 -1.1168648 16 P -1.1168648 -0.2495128 0.3098317 -0.3098317 -1.1168648 -0.2495128 0.2495128 -0.3098317 -1.1168648 17 Br -1.9453332 0.2855691 -0.2773684 0.2067418 -1.7903366 -0.0971064 -0.3431509 -0.1427290 -1.6544535 18 Br -1.6544535 -0.3431509 -0.1427290 -0.2773684 -1.9453332 0.2855691 -0.0971064 0.2067418 -1.7903366 19 Br -1.7903366 -0.0971064 0.2067418 -0.1427290 -1.6544535 -0.3431509 0.2855691 -0.2773684 -1.9453332 20 Br -1.7903366 -0.0971064 -0.2067418 -0.1427290 -1.6544535 0.3431509 -0.2855691 0.2773684 -1.9453332 21 Br -1.6544535 0.3431509 0.1427290 0.2773684 -1.9453332 0.2855691 0.0971064 0.2067418 -1.7903366 22 Br -1.7903366 0.0971064 0.2067418 0.1427290 -1.6544535 0.3431509 0.2855691 0.2773684 -1.9453332 23 Br -1.6544535 -0.3431509 0.1427290 -0.2773684 -1.9453332 -0.2855691 0.0971064 -0.2067418 -1.7903366 24 Br -1.6544535 0.3431509 -0.1427290 0.2773684 -1.9453332 -0.2855691 -0.0971064 -0.2067418 -1.7903366 25 Br -1.7903366 0.0971064 -0.2067418 0.1427290 -1.6544535 -0.3431509 -0.2855691 -0.2773684 -1.9453332 26 Br -1.9453332 -0.2855691 0.2773684 -0.2067418 -1.7903366 -0.0971064 0.3431509 -0.1427290 -1.6544535 27 Br -1.9453332 -0.2855691 -0.2773684 -0.2067418 -1.7903366 0.0971064 -0.3431509 0.1427290 -1.6544535 28 Br -1.9453332 0.2855691 0.2773684 0.2067418 -1.7903366 0.0971064 0.3431509 0.1427290 -1.6544535 29 Br -1.9453332 0.2855691 -0.2773684 0.2067418 -1.7903366 -0.0971064 -0.3431509 -0.1427290 -1.6544535 30 Br -1.6544535 -0.3431509 -0.1427290 -0.2773684 -1.9453332 0.2855691 -0.0971064 0.2067418 -1.7903366 31 Br -1.7903366 -0.0971064 0.2067418 -0.1427290 -1.6544535 -0.3431509 0.2855691 -0.2773684 -1.9453332 32 Br -1.7903366 -0.0971064 -0.2067418 -0.1427290 -1.6544535 0.3431509 -0.2855691 0.2773684 -1.9453332 33 Br -1.6544535 0.3431509 0.1427290 0.2773684 -1.9453332 0.2855691 0.0971064 0.2067418 -1.7903366 34 Br -1.7903366 0.0971064 0.2067418 0.1427290 -1.6544535 0.3431509 0.2855691 0.2773684 -1.9453332 35 Br -1.6544535 -0.3431509 0.1427290 -0.2773684 -1.9453332 -0.2855691 0.0971064 -0.2067418 -1.7903366 36 Br -1.6544535 0.3431509 -0.1427290 0.2773684 -1.9453332 -0.2855691 -0.0971064 -0.2067418 -1.7903366 37 Br -1.7903366 0.0971064 -0.2067418 0.1427290 -1.6544535 -0.3431509 -0.2855691 -0.2773684 -1.9453332 38 Br -1.9453332 -0.2855691 0.2773684 -0.2067418 -1.7903366 -0.0971064 0.3431509 -0.1427290 -1.6544535 39 Br -1.9453332 -0.2855691 -0.2773684 -0.2067418 -1.7903366 0.0971064 -0.3431509 0.1427290 -1.6544535 40 Br -1.9453332 0.2855691 0.2773684 0.2067418 -1.7903366 0.0971064 0.3431509 0.1427290 -1.6544535 41 Cd 1.9388159 0.3856506 -0.1956973 0.4156406 1.9718351 -0.3632650 0.0519182 -0.1132630 2.0029737 42 Cd 2.0029737 0.0519182 -0.1132630 -0.1956973 1.9388159 0.3856506 -0.3632650 0.4156406 1.9718351 43 Cd 1.9718351 -0.3632650 0.4156406 -0.1132630 2.0029737 0.0519182 0.3856506 -0.1956973 1.9388159 44 Cd 1.9718351 -0.3632650 -0.4156406 -0.1132630 2.0029737 -0.0519182 -0.3856506 0.1956973 1.9388159 45 Cd 2.0029737 -0.0519182 0.1132630 0.1956973 1.9388159 0.3856506 0.3632650 0.4156406 1.9718351 46 Cd 1.9718351 0.3632650 0.4156406 0.1132630 2.0029737 -0.0519182 0.3856506 0.1956973 1.9388159 47 Cd 2.0029737 0.0519182 0.1132630 -0.1956973 1.9388159 -0.3856506 0.3632650 -0.4156406 1.9718351 48 Cd 2.0029737 -0.0519182 -0.1132630 0.1956973 1.9388159 -0.3856506 -0.3632650 -0.4156406 1.9718351 49 Cd 1.9718351 0.3632650 -0.4156406 0.1132630 2.0029737 0.0519182 -0.3856506 -0.1956973 1.9388159 50 Cd 1.9388159 -0.3856506 0.1956973 -0.4156406 1.9718351 -0.3632650 -0.0519182 -0.1132630 2.0029737 51 Cd 1.9388159 -0.3856506 -0.1956973 -0.4156406 1.9718351 0.3632650 0.0519182 0.1132630 2.0029737 52 Cd 1.9388159 0.3856506 0.1956973 0.4156406 1.9718351 0.3632650 -0.0519182 0.1132630 2.0029737 53 Cd 1.9388159 0.3856506 -0.1956973 0.4156406 1.9718351 -0.3632650 0.0519182 -0.1132630 2.0029737 54 Cd 2.0029737 0.0519182 -0.1132630 -0.1956973 1.9388159 0.3856506 -0.3632650 0.4156406 1.9718351 55 Cd 1.9718351 -0.3632650 0.4156406 -0.1132630 2.0029737 0.0519182 0.3856506 -0.1956973 1.9388159 56 Cd 1.9718351 -0.3632650 -0.4156406 -0.1132630 2.0029737 -0.0519182 -0.3856506 0.1956973 1.9388159 57 Cd 2.0029737 -0.0519182 0.1132630 0.1956973 1.9388159 0.3856506 0.3632650 0.4156406 1.9718351 58 Cd 1.9718351 0.3632650 0.4156406 0.1132630 2.0029737 -0.0519182 0.3856506 0.1956973 1.9388159 59 Cd 2.0029737 0.0519182 0.1132630 -0.1956973 1.9388159 -0.3856506 0.3632650 -0.4156406 1.9718351 60 Cd 2.0029737 -0.0519182 -0.1132630 0.1956973 1.9388159 -0.3856506 -0.3632650 -0.4156406 1.9718351 61 Cd 1.9718351 0.3632650 -0.4156406 0.1132630 2.0029737 0.0519182 -0.3856506 -0.1956973 1.9388159 62 Cd 1.9388159 -0.3856506 0.1956973 -0.4156406 1.9718351 -0.3632650 -0.0519182 -0.1132630 2.0029737 63 Cd 1.9388159 -0.3856506 -0.1956973 -0.4156406 1.9718351 0.3632650 0.0519182 0.1132630 2.0029737 64 Cd 1.9388159 0.3856506 0.1956973 0.4156406 1.9718351 0.3632650 -0.0519182 0.1132630 2.0029737 65 Cd 2.0813479 0.0522733 0.1631385 0.1631385 2.0813479 0.0522733 0.0522733 0.1631385 2.0813479 66 Cd 2.0813479 0.0522733 -0.1631385 0.1631385 2.0813479 -0.0522733 -0.0522733 -0.1631385 2.0813479 67 Cd 2.0813479 -0.0522733 -0.1631385 -0.1631385 2.0813479 0.0522733 -0.0522733 0.1631385 2.0813479 68 Cd 2.0813479 -0.0522733 0.1631385 -0.1631385 2.0813479 -0.0522733 0.0522733 -0.1631385 2.0813479 69 Cd 2.0813479 0.0522733 0.1631385 0.1631385 2.0813479 0.0522733 0.0522733 0.1631385 2.0813479 70 Cd 2.0813479 0.0522733 -0.1631385 0.1631385 2.0813479 -0.0522733 -0.0522733 -0.1631385 2.0813479 71 Cd 2.0813479 -0.0522733 -0.1631385 -0.1631385 2.0813479 0.0522733 -0.0522733 0.1631385 2.0813479 72 Cd 2.0813479 -0.0522733 0.1631385 -0.1631385 2.0813479 -0.0522733 0.0522733 -0.1631385 2.0813479 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyy) -0.00000000 (yxy) -0.00000000 (yyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] 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: 0.34, Number of G-points: 305, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.887 ( 0.000 0.000 0.000) 0.000 0.887 ( 0.000 0.000 0.000) 0.000 0.887 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 0.954 ( 0.000 0.000 0.000) 0.000 0.954 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.064 ( 0.000 0.000 0.000) 0.000 1.064 ( 0.000 0.000 0.000) 0.000 1.131 ( 0.000 0.000 0.000) 0.000 1.133 ( 0.000 0.000 0.000) 0.000 1.133 ( 0.000 0.000 0.000) 0.000 1.133 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.738 ( 0.000 0.000 0.000) 0.000 3.738 ( 0.000 0.000 0.000) 0.000 3.738 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.516 ( 0.000 0.000 0.000) 0.000 4.532 ( 0.000 0.000 0.000) 0.000 4.532 ( 0.000 0.000 0.000) 0.000 4.532 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 7.156 ( 0.000 0.000 0.000) 0.000 8.533 ( 0.000 0.000 0.000) 0.000 8.533 ( 0.000 0.000 0.000) 0.000 8.533 ( 0.000 0.000 0.000) 0.000 8.581 ( 0.000 0.000 0.000) 0.000 8.596 ( 0.000 0.000 0.000) 0.000 8.624 ( 0.000 0.000 0.000) 0.000 8.624 ( 0.000 0.000 0.000) 0.000 8.624 ( 0.000 0.000 0.000) 0.000 9.086 ( 0.000 0.000 0.000) 0.000 9.086 ( 0.000 0.000 0.000) 0.000 9.121 ( 0.000 0.000 0.000) 0.000 9.121 ( 0.000 0.000 0.000) 0.000 9.121 ( 0.000 0.000 0.000) 0.000 9.418 ( 0.000 0.000 0.000) 0.000 9.418 ( 0.000 0.000 0.000) 0.000 9.418 ( 0.000 0.000 0.000) 0.000 9.834 ( 0.000 0.000 0.000) 0.000 9.834 ( 0.000 0.000 0.000) 0.000 9.862 ( 0.000 0.000 0.000) 0.000 9.862 ( 0.000 0.000 0.000) 0.000 9.862 ( 0.000 0.000 0.000) 0.000 10.232 ( 0.000 0.000 0.000) 0.000 10.232 ( 0.000 0.000 0.000) 0.000 10.232 ( 0.000 0.000 0.000) 0.000 10.553 ( 0.000 0.000 0.000) 0.000 10.553 ( 0.000 0.000 0.000) 0.000 10.553 ( 0.000 0.000 0.000) 0.000 10.590 ( 0.000 0.000 0.000) 0.000 10.590 ( 0.000 0.000 0.000) 0.000 10.590 ( 0.000 0.000 0.000) 0.000 10.598 ( 0.000 0.000 0.000) 0.000 10.598 ( 0.000 0.000 0.000) 0.000 10.602 ( 0.000 0.000 0.000) 0.000 10.602 ( 0.000 0.000 0.000) 0.000 10.602 ( 0.000 0.000 0.000) 0.000 10.823 ( 0.000 0.000 0.000) 0.000 10.823 ( 0.000 0.000 0.000) 0.000 10.823 ( 0.000 0.000 0.000) 0.000 10.838 ( 0.000 0.000 0.000) 0.000 10.838 ( 0.000 0.000 0.000) 0.000 14.316 ( 0.000 0.000 0.000) 0.000 14.316 ( 0.000 0.000 0.000) 0.000 14.316 ( 0.000 0.000 0.000) 0.000 14.319 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 14.958 0.000 0.000) 14.958 0.324 ( 15.135 0.000 0.000) 15.135 0.644 ( 28.896 0.000 0.000) 28.896 0.813 ( -9.092 0.000 0.000) 9.092 0.825 ( -7.132 0.000 0.000) 7.132 0.870 ( -0.155 0.000 0.000) 0.155 0.878 ( -0.084 0.000 0.000) 0.084 0.943 ( -3.334 0.000 0.000) 3.334 0.966 ( 1.014 0.000 0.000) 1.014 0.968 ( 1.840 0.000 0.000) 1.840 0.975 ( 0.171 0.000 0.000) 0.171 0.977 ( 1.209 0.000 0.000) 1.209 0.994 ( -1.906 0.000 0.000) 1.906 1.022 ( -0.859 0.000 0.000) 0.859 1.038 ( 0.269 0.000 0.000) 0.269 1.051 ( -0.142 0.000 0.000) 0.142 1.085 ( 0.595 0.000 0.000) 0.595 1.088 ( -4.098 0.000 0.000) 4.098 1.102 ( -1.199 0.000 0.000) 1.199 1.120 ( -1.340 0.000 0.000) 1.340 1.134 ( -0.994 0.000 0.000) 0.994 1.162 ( -1.933 0.000 0.000) 1.933 1.167 ( -2.472 0.000 0.000) 2.472 1.198 ( 0.712 0.000 0.000) 0.712 1.258 ( 0.987 0.000 0.000) 0.987 1.260 ( 1.912 0.000 0.000) 1.912 1.264 ( 2.236 0.000 0.000) 2.236 1.282 ( -0.468 0.000 0.000) 0.468 1.311 ( -1.588 0.000 0.000) 1.588 1.320 ( 0.998 0.000 0.000) 0.998 1.354 ( -0.304 0.000 0.000) 0.304 1.359 ( -0.932 0.000 0.000) 0.932 1.364 ( -0.985 0.000 0.000) 0.985 1.389 ( -0.204 0.000 0.000) 0.204 1.403 ( -4.520 0.000 0.000) 4.520 1.416 ( -0.651 0.000 0.000) 0.651 1.434 ( -1.631 0.000 0.000) 1.631 1.450 ( 0.685 0.000 0.000) 0.685 1.453 ( -3.030 0.000 0.000) 3.030 1.462 ( -2.387 0.000 0.000) 2.387 1.470 ( -0.981 0.000 0.000) 0.981 1.500 ( 1.613 0.000 0.000) 1.613 1.520 ( -1.198 0.000 0.000) 1.198 1.520 ( 1.362 0.000 0.000) 1.362 1.560 ( -0.336 0.000 0.000) 0.336 1.562 ( 0.564 0.000 0.000) 0.564 1.574 ( 2.087 0.000 0.000) 2.087 1.581 ( -1.328 0.000 0.000) 1.328 1.615 ( -0.636 0.000 0.000) 0.636 1.623 ( 0.892 0.000 0.000) 0.892 1.632 ( 3.603 0.000 0.000) 3.603 1.671 ( 3.498 0.000 0.000) 3.498 1.692 ( 2.618 0.000 0.000) 2.618 1.695 ( -0.075 0.000 0.000) 0.075 1.726 ( 1.312 0.000 0.000) 1.312 1.737 ( -0.832 0.000 0.000) 0.832 1.738 ( 1.224 0.000 0.000) 1.224 1.747 ( 0.988 0.000 0.000) 0.988 1.757 ( 0.162 0.000 0.000) 0.162 1.786 ( 2.458 0.000 0.000) 2.458 1.796 ( 1.281 0.000 0.000) 1.281 1.806 ( 0.489 0.000 0.000) 0.489 1.821 ( -1.062 0.000 0.000) 1.062 1.841 ( 0.711 0.000 0.000) 0.711 1.862 ( 2.282 0.000 0.000) 2.282 1.868 ( 2.492 0.000 0.000) 2.492 1.868 ( 5.150 0.000 0.000) 5.150 1.894 ( 3.998 0.000 0.000) 3.998 1.983 ( -0.716 0.000 0.000) 0.716 2.007 ( -2.766 0.000 0.000) 2.766 2.025 ( -5.453 0.000 0.000) 5.453 2.025 ( -1.072 0.000 0.000) 1.072 2.031 ( -3.838 0.000 0.000) 3.838 2.064 ( -1.748 0.000 0.000) 1.748 2.075 ( -0.578 0.000 0.000) 0.578 2.108 ( -1.999 0.000 0.000) 1.999 2.123 ( -0.738 0.000 0.000) 0.738 2.124 ( -1.661 0.000 0.000) 1.661 2.150 ( -0.939 0.000 0.000) 0.939 2.151 ( -3.239 0.000 0.000) 3.239 2.183 ( 2.664 0.000 0.000) 2.664 2.189 ( 1.373 0.000 0.000) 1.373 2.239 ( -0.491 0.000 0.000) 0.491 2.248 ( 0.487 0.000 0.000) 0.487 2.263 ( -2.481 0.000 0.000) 2.481 2.272 ( 2.260 0.000 0.000) 2.260 2.281 ( -2.256 0.000 0.000) 2.256 2.310 ( 0.223 0.000 0.000) 0.223 2.316 ( -0.114 0.000 0.000) 0.114 2.318 ( -0.468 0.000 0.000) 0.468 2.381 ( 1.587 0.000 0.000) 1.587 2.405 ( -6.656 0.000 0.000) 6.656 2.418 ( -3.632 0.000 0.000) 3.632 2.456 ( -1.301 0.000 0.000) 1.301 2.462 ( 5.060 0.000 0.000) 5.060 2.492 ( -0.020 0.000 0.000) 0.020 2.497 ( -0.651 0.000 0.000) 0.651 2.537 ( 1.028 0.000 0.000) 1.028 2.549 ( -0.498 0.000 0.000) 0.498 2.552 ( 0.952 0.000 0.000) 0.952 2.561 ( 6.166 0.000 0.000) 6.166 2.585 ( 0.830 0.000 0.000) 0.830 2.608 ( 1.120 0.000 0.000) 1.120 2.624 ( 4.221 0.000 0.000) 4.221 2.631 ( 5.214 0.000 0.000) 5.214 2.677 ( 5.950 0.000 0.000) 5.950 2.781 ( -2.965 0.000 0.000) 2.965 2.784 ( -2.482 0.000 0.000) 2.482 2.796 ( -1.627 0.000 0.000) 1.627 2.993 ( -9.581 0.000 0.000) 9.581 3.102 ( -0.908 0.000 0.000) 0.908 3.162 ( 1.796 0.000 0.000) 1.796 3.169 ( 1.469 0.000 0.000) 1.469 3.189 ( 0.571 0.000 0.000) 0.571 3.209 ( 3.336 0.000 0.000) 3.336 3.239 ( -0.175 0.000 0.000) 0.175 3.256 ( 0.667 0.000 0.000) 0.667 3.262 ( 1.655 0.000 0.000) 1.655 3.262 ( 1.777 0.000 0.000) 1.777 3.359 ( -8.657 0.000 0.000) 8.657 3.376 ( -3.401 0.000 0.000) 3.401 3.384 ( -2.280 0.000 0.000) 2.280 3.391 ( 0.072 0.000 0.000) 0.072 3.418 ( -1.575 0.000 0.000) 1.575 3.442 ( 2.144 0.000 0.000) 2.144 3.445 ( 2.009 0.000 0.000) 2.009 3.454 ( -0.700 0.000 0.000) 0.700 3.458 ( -4.797 0.000 0.000) 4.797 3.489 ( -4.508 0.000 0.000) 4.508 3.533 ( -2.226 0.000 0.000) 2.226 3.584 ( -1.374 0.000 0.000) 1.374 3.590 ( -2.500 0.000 0.000) 2.500 3.649 ( -0.439 0.000 0.000) 0.439 3.658 ( -0.107 0.000 0.000) 0.107 3.663 ( -1.440 0.000 0.000) 1.440 3.685 ( 0.095 0.000 0.000) 0.095 3.686 ( -0.430 0.000 0.000) 0.430 3.687 ( 0.357 0.000 0.000) 0.357 3.693 ( -0.056 0.000 0.000) 0.056 3.696 ( 0.805 0.000 0.000) 0.805 3.708 ( 2.085 0.000 0.000) 2.085 3.720 ( -1.208 0.000 0.000) 1.208 3.725 ( -0.465 0.000 0.000) 0.465 3.733 ( -0.732 0.000 0.000) 0.732 3.746 ( 1.555 0.000 0.000) 1.555 3.752 ( -0.074 0.000 0.000) 0.074 3.767 ( 0.704 0.000 0.000) 0.704 3.814 ( 1.357 0.000 0.000) 1.357 3.883 ( 1.833 0.000 0.000) 1.833 3.919 ( 1.884 0.000 0.000) 1.884 3.926 ( -0.133 0.000 0.000) 0.133 3.966 ( 0.160 0.000 0.000) 0.160 3.973 ( 1.954 0.000 0.000) 1.954 4.013 ( 1.881 0.000 0.000) 1.881 4.061 ( -4.112 0.000 0.000) 4.112 4.085 ( -4.510 0.000 0.000) 4.510 4.199 ( 2.834 0.000 0.000) 2.834 4.246 ( 2.329 0.000 0.000) 2.329 4.270 ( 5.772 0.000 0.000) 5.772 4.303 ( 1.679 0.000 0.000) 1.679 4.559 ( 4.215 0.000 0.000) 4.215 4.578 ( 3.206 0.000 0.000) 3.206 4.583 ( 4.538 0.000 0.000) 4.538 4.598 ( 6.039 0.000 0.000) 6.039 4.834 ( -4.144 0.000 0.000) 4.144 4.841 ( -3.581 0.000 0.000) 3.581 4.871 ( 0.614 0.000 0.000) 0.614 5.238 ( -8.879 0.000 0.000) 8.879 6.847 ( 0.425 0.000 0.000) 0.425 6.849 ( 0.372 0.000 0.000) 0.372 6.888 ( 4.353 0.000 0.000) 4.353 7.111 ( -4.270 0.000 0.000) 4.270 8.538 ( 0.381 0.000 0.000) 0.381 8.542 ( 0.851 0.000 0.000) 0.851 8.561 ( -0.729 0.000 0.000) 0.729 8.589 ( -0.806 0.000 0.000) 0.806 8.596 ( 0.830 0.000 0.000) 0.830 8.619 ( -0.285 0.000 0.000) 0.285 8.621 ( -0.341 0.000 0.000) 0.341 8.622 ( -0.204 0.000 0.000) 0.204 9.089 ( 0.357 0.000 0.000) 0.357 9.114 ( -0.616 0.000 0.000) 0.616 9.127 ( 3.921 0.000 0.000) 3.921 9.150 ( 2.686 0.000 0.000) 2.686 9.179 ( 2.112 0.000 0.000) 2.112 9.356 ( -5.341 0.000 0.000) 5.341 9.374 ( -4.198 0.000 0.000) 4.198 9.379 ( -3.382 0.000 0.000) 3.382 9.839 ( 0.457 0.000 0.000) 0.457 9.859 ( -0.303 0.000 0.000) 0.303 9.898 ( 3.136 0.000 0.000) 3.136 9.905 ( 6.073 0.000 0.000) 6.073 9.908 ( 3.620 0.000 0.000) 3.620 10.177 ( -5.096 0.000 0.000) 5.096 10.190 ( -3.320 0.000 0.000) 3.320 10.197 ( -2.965 0.000 0.000) 2.965 10.542 ( -0.066 0.000 0.000) 0.066 10.549 ( 0.017 0.000 0.000) 0.017 10.552 ( -0.263 0.000 0.000) 0.263 10.566 ( -0.815 0.000 0.000) 0.815 10.592 ( 1.568 0.000 0.000) 1.568 10.597 ( -0.090 0.000 0.000) 0.090 10.599 ( -0.191 0.000 0.000) 0.191 10.633 ( 3.367 0.000 0.000) 3.367 10.649 ( 3.104 0.000 0.000) 3.104 10.678 ( 4.687 0.000 0.000) 4.687 10.721 ( -2.984 0.000 0.000) 2.984 10.802 ( -1.862 0.000 0.000) 1.862 10.804 ( -1.704 0.000 0.000) 1.704 10.822 ( -1.731 0.000 0.000) 1.731 10.826 ( 0.295 0.000 0.000) 0.295 10.837 ( -0.128 0.000 0.000) 0.128 14.316 ( 0.004 0.000 0.000) 0.004 14.316 ( 0.004 0.000 0.000) 0.004 14.317 ( 0.044 0.000 0.000) 0.044 14.319 ( -0.032 0.000 0.000) 0.032 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -11.914 0.000 0.000) 11.914 0.600 ( 11.914 0.000 0.000) 11.914 0.600 ( -13.572 0.000 0.000) 13.572 0.600 ( 13.572 0.000 0.000) 13.572 0.894 ( -1.649 0.000 0.000) 1.649 0.894 ( 1.649 0.000 0.000) 1.649 0.908 ( -3.498 0.000 0.000) 3.498 0.908 ( 3.498 0.000 0.000) 3.498 0.980 ( -0.341 0.000 0.000) 0.341 0.980 ( 0.341 0.000 0.000) 0.341 1.006 ( -1.318 0.000 0.000) 1.318 1.006 ( 1.318 0.000 0.000) 1.318 1.019 ( -2.183 0.000 0.000) 2.183 1.019 ( 2.183 0.000 0.000) 2.183 1.031 ( -2.007 0.000 0.000) 2.007 1.031 ( 2.007 0.000 0.000) 2.007 1.084 ( -0.059 0.000 0.000) 0.059 1.084 ( 0.059 0.000 0.000) 0.059 1.113 ( -0.944 0.000 0.000) 0.944 1.113 ( 0.944 0.000 0.000) 0.944 1.128 ( -1.266 0.000 0.000) 1.266 1.128 ( 1.266 0.000 0.000) 1.266 1.162 ( -12.602 0.000 0.000) 12.602 1.162 ( 12.602 0.000 0.000) 12.602 1.235 ( -2.556 0.000 0.000) 2.556 1.235 ( 2.556 0.000 0.000) 2.556 1.284 ( -2.225 0.000 0.000) 2.225 1.284 ( 2.225 0.000 0.000) 2.225 1.297 ( -2.505 0.000 0.000) 2.505 1.297 ( 2.505 0.000 0.000) 2.505 1.331 ( -0.896 0.000 0.000) 0.896 1.331 ( 0.896 0.000 0.000) 0.896 1.365 ( -0.704 0.000 0.000) 0.704 1.365 ( 0.704 0.000 0.000) 0.704 1.404 ( -0.290 0.000 0.000) 0.290 1.404 ( 0.290 0.000 0.000) 0.290 1.419 ( -2.283 0.000 0.000) 2.283 1.419 ( 2.283 0.000 0.000) 2.283 1.431 ( -1.225 0.000 0.000) 1.225 1.431 ( 1.225 0.000 0.000) 1.225 1.529 ( -2.181 0.000 0.000) 2.181 1.529 ( 2.181 0.000 0.000) 2.181 1.546 ( -0.447 0.000 0.000) 0.447 1.546 ( 0.447 0.000 0.000) 0.447 1.548 ( -3.242 0.000 0.000) 3.242 1.548 ( 3.242 0.000 0.000) 3.242 1.557 ( -1.395 0.000 0.000) 1.395 1.557 ( 1.395 0.000 0.000) 1.395 1.626 ( -0.925 0.000 0.000) 0.925 1.626 ( 0.925 0.000 0.000) 0.925 1.656 ( -4.797 0.000 0.000) 4.797 1.656 ( 4.797 0.000 0.000) 4.797 1.728 ( -0.509 0.000 0.000) 0.509 1.728 ( 0.509 0.000 0.000) 0.509 1.731 ( -2.398 0.000 0.000) 2.398 1.731 ( 2.398 0.000 0.000) 2.398 1.765 ( -2.254 0.000 0.000) 2.254 1.765 ( 2.254 0.000 0.000) 2.254 1.798 ( -1.911 0.000 0.000) 1.911 1.798 ( 1.911 0.000 0.000) 1.911 1.825 ( -1.936 0.000 0.000) 1.936 1.825 ( 1.936 0.000 0.000) 1.936 1.850 ( -0.647 0.000 0.000) 0.647 1.850 ( 0.647 0.000 0.000) 0.647 1.858 ( -0.892 0.000 0.000) 0.892 1.858 ( 0.892 0.000 0.000) 0.892 1.927 ( -0.222 0.000 0.000) 0.222 1.927 ( 0.222 0.000 0.000) 0.222 1.959 ( -2.869 0.000 0.000) 2.869 1.959 ( 2.869 0.000 0.000) 2.869 2.003 ( -1.097 0.000 0.000) 1.097 2.003 ( 1.097 0.000 0.000) 1.097 2.062 ( -0.683 0.000 0.000) 0.683 2.062 ( 0.683 0.000 0.000) 0.683 2.069 ( -0.351 0.000 0.000) 0.351 2.069 ( 0.351 0.000 0.000) 0.351 2.086 ( -2.958 0.000 0.000) 2.958 2.086 ( 2.958 0.000 0.000) 2.958 2.101 ( -0.357 0.000 0.000) 0.357 2.101 ( 0.357 0.000 0.000) 0.357 2.216 ( -1.538 0.000 0.000) 1.538 2.216 ( 1.538 0.000 0.000) 1.538 2.244 ( -0.298 0.000 0.000) 0.298 2.244 ( 0.298 0.000 0.000) 0.298 2.247 ( -2.438 0.000 0.000) 2.438 2.247 ( 2.438 0.000 0.000) 2.438 2.294 ( -0.395 0.000 0.000) 0.395 2.294 ( 0.395 0.000 0.000) 0.395 2.326 ( -1.454 0.000 0.000) 1.454 2.326 ( 1.454 0.000 0.000) 1.454 2.339 ( -4.015 0.000 0.000) 4.015 2.339 ( 4.015 0.000 0.000) 4.015 2.422 ( -1.973 0.000 0.000) 1.973 2.422 ( 1.973 0.000 0.000) 1.973 2.497 ( -0.238 0.000 0.000) 0.238 2.497 ( 0.238 0.000 0.000) 0.238 2.533 ( -1.342 0.000 0.000) 1.342 2.533 ( 1.342 0.000 0.000) 1.342 2.576 ( -1.981 0.000 0.000) 1.981 2.576 ( 1.981 0.000 0.000) 1.981 2.590 ( -2.649 0.000 0.000) 2.649 2.590 ( 2.649 0.000 0.000) 2.649 2.692 ( -5.824 0.000 0.000) 5.824 2.692 ( 5.824 0.000 0.000) 5.824 2.695 ( -1.508 0.000 0.000) 1.508 2.695 ( 1.508 0.000 0.000) 1.508 2.751 ( -1.661 0.000 0.000) 1.661 2.751 ( 1.661 0.000 0.000) 1.661 2.812 ( -7.578 0.000 0.000) 7.578 2.812 ( 7.578 0.000 0.000) 7.578 3.145 ( -5.080 0.000 0.000) 5.080 3.145 ( 5.080 0.000 0.000) 5.080 3.191 ( -0.497 0.000 0.000) 0.497 3.191 ( 0.497 0.000 0.000) 0.497 3.239 ( -0.305 0.000 0.000) 0.305 3.239 ( 0.305 0.000 0.000) 0.305 3.249 ( -1.135 0.000 0.000) 1.135 3.249 ( 1.135 0.000 0.000) 1.135 3.308 ( -2.831 0.000 0.000) 2.831 3.308 ( 2.831 0.000 0.000) 2.831 3.317 ( -3.948 0.000 0.000) 3.948 3.317 ( 3.948 0.000 0.000) 3.948 3.403 ( -0.372 0.000 0.000) 0.372 3.403 ( 0.372 0.000 0.000) 0.372 3.415 ( -2.481 0.000 0.000) 2.481 3.415 ( 2.481 0.000 0.000) 2.481 3.474 ( -0.303 0.000 0.000) 0.303 3.474 ( 0.303 0.000 0.000) 0.303 3.488 ( -2.238 0.000 0.000) 2.238 3.488 ( 2.238 0.000 0.000) 2.238 3.550 ( -0.228 0.000 0.000) 0.228 3.550 ( 0.228 0.000 0.000) 0.228 3.647 ( -0.172 0.000 0.000) 0.172 3.647 ( 0.172 0.000 0.000) 0.172 3.669 ( -0.918 0.000 0.000) 0.918 3.669 ( 0.918 0.000 0.000) 0.918 3.689 ( -0.094 0.000 0.000) 0.094 3.689 ( 0.094 0.000 0.000) 0.094 3.698 ( -0.774 0.000 0.000) 0.774 3.698 ( 0.774 0.000 0.000) 0.774 3.718 ( -0.966 0.000 0.000) 0.966 3.718 ( 0.966 0.000 0.000) 0.966 3.724 ( -0.200 0.000 0.000) 0.200 3.724 ( 0.200 0.000 0.000) 0.200 3.770 ( -0.580 0.000 0.000) 0.580 3.770 ( 0.580 0.000 0.000) 0.580 3.786 ( -2.668 0.000 0.000) 2.668 3.786 ( 2.668 0.000 0.000) 2.668 3.914 ( -1.055 0.000 0.000) 1.055 3.914 ( 1.055 0.000 0.000) 1.055 3.984 ( -3.783 0.000 0.000) 3.783 3.984 ( 3.783 0.000 0.000) 3.783 3.988 ( -2.467 0.000 0.000) 2.467 3.988 ( 2.467 0.000 0.000) 2.467 4.021 ( -0.564 0.000 0.000) 0.564 4.021 ( 0.564 0.000 0.000) 0.564 4.252 ( -1.587 0.000 0.000) 1.587 4.252 ( 1.587 0.000 0.000) 1.587 4.323 ( -0.161 0.000 0.000) 0.161 4.323 ( 0.161 0.000 0.000) 0.161 4.647 ( -2.293 0.000 0.000) 2.293 4.647 ( 2.293 0.000 0.000) 2.293 4.651 ( -1.677 0.000 0.000) 1.677 4.651 ( 1.677 0.000 0.000) 1.677 4.766 ( -1.088 0.000 0.000) 1.088 4.766 ( 1.088 0.000 0.000) 1.088 5.008 ( -12.042 0.000 0.000) 12.042 5.008 ( 12.042 0.000 0.000) 12.042 6.853 ( -0.063 0.000 0.000) 0.063 6.853 ( 0.063 0.000 0.000) 0.063 7.000 ( -6.080 0.000 0.000) 6.080 7.000 ( 6.080 0.000 0.000) 6.080 8.548 ( -0.584 0.000 0.000) 0.584 8.548 ( 0.584 0.000 0.000) 0.584 8.566 ( -1.324 0.000 0.000) 1.324 8.566 ( 1.324 0.000 0.000) 1.324 8.611 ( -0.606 0.000 0.000) 0.606 8.611 ( 0.606 0.000 0.000) 0.606 8.618 ( -0.131 0.000 0.000) 0.131 8.618 ( 0.131 0.000 0.000) 0.131 9.100 ( -0.673 0.000 0.000) 0.673 9.100 ( 0.673 0.000 0.000) 0.673 9.206 ( -1.271 0.000 0.000) 1.271 9.206 ( 1.271 0.000 0.000) 1.271 9.233 ( -6.132 0.000 0.000) 6.132 9.233 ( 6.132 0.000 0.000) 6.132 9.319 ( -0.761 0.000 0.000) 0.761 9.319 ( 0.761 0.000 0.000) 0.761 9.850 ( -0.544 0.000 0.000) 0.544 9.850 ( 0.544 0.000 0.000) 0.544 9.952 ( -0.708 0.000 0.000) 0.708 9.952 ( 0.708 0.000 0.000) 0.708 10.046 ( -7.237 0.000 0.000) 7.237 10.046 ( 7.237 0.000 0.000) 7.237 10.148 ( -0.492 0.000 0.000) 0.492 10.148 ( 0.492 0.000 0.000) 0.492 10.546 ( -0.298 0.000 0.000) 0.298 10.546 ( 0.298 0.000 0.000) 0.298 10.554 ( -0.432 0.000 0.000) 0.432 10.554 ( 0.432 0.000 0.000) 0.432 10.596 ( -0.083 0.000 0.000) 0.083 10.596 ( 0.083 0.000 0.000) 0.083 10.649 ( -3.637 0.000 0.000) 3.637 10.649 ( 3.637 0.000 0.000) 3.637 10.689 ( -0.656 0.000 0.000) 0.656 10.689 ( 0.656 0.000 0.000) 0.656 10.766 ( -3.713 0.000 0.000) 3.713 10.766 ( 3.713 0.000 0.000) 3.713 10.772 ( -0.262 0.000 0.000) 0.262 10.772 ( 0.262 0.000 0.000) 0.262 10.833 ( -0.327 0.000 0.000) 0.327 10.833 ( 0.327 0.000 0.000) 0.327 14.316 ( -0.000 0.000 0.000) 0.000 14.316 ( 0.000 0.000 0.000) 0.000 14.318 ( -0.054 0.000 0.000) 0.054 14.318 ( 0.054 0.000 0.000) 0.054 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 10.467 9.872 0.000) 14.388 0.495 ( 10.810 11.470 0.000) 15.761 0.812 ( 7.032 6.530 0.000) 9.596 0.835 ( 4.580 5.727 0.000) 7.333 0.842 ( -0.977 -1.480 0.000) 1.773 0.858 ( -2.527 1.211 0.000) 2.803 0.881 ( 0.693 0.902 0.000) 1.138 0.921 ( 2.432 -2.127 0.000) 3.231 0.940 ( -1.747 -0.052 0.000) 1.748 0.951 ( 0.546 -4.281 0.000) 4.316 0.959 ( -0.792 -0.251 0.000) 0.831 0.969 ( 0.449 -0.386 0.000) 0.592 0.980 ( -1.195 -1.005 0.000) 1.561 0.988 ( -2.553 -0.239 0.000) 2.564 1.024 ( -0.374 -0.025 0.000) 0.375 1.030 ( -0.576 0.018 0.000) 0.576 1.054 ( -0.964 -0.491 0.000) 1.082 1.082 ( -1.896 -0.426 0.000) 1.943 1.131 ( -0.581 -0.549 0.000) 0.799 1.142 ( -1.184 -0.213 0.000) 1.203 1.150 ( 0.218 -0.417 0.000) 0.471 1.155 ( 1.721 -0.429 0.000) 1.774 1.180 ( 0.373 -1.484 0.000) 1.530 1.186 ( -0.540 -0.275 0.000) 0.606 1.223 ( -0.261 -1.054 0.000) 1.086 1.227 ( -0.973 -1.651 0.000) 1.916 1.250 ( -4.053 -3.191 0.000) 5.159 1.289 ( -2.365 0.172 0.000) 2.371 1.302 ( -0.419 0.989 0.000) 1.074 1.312 ( -1.484 -0.950 0.000) 1.762 1.344 ( -0.685 -0.694 0.000) 0.975 1.350 ( -0.819 -2.004 0.000) 2.165 1.360 ( -1.622 -2.782 0.000) 3.220 1.379 ( -0.255 -1.772 0.000) 1.790 1.395 ( 4.364 0.234 0.000) 4.371 1.401 ( -0.623 -0.933 0.000) 1.122 1.418 ( 0.280 -1.214 0.000) 1.246 1.426 ( -2.548 0.817 0.000) 2.675 1.437 ( -0.338 1.794 0.000) 1.825 1.439 ( 0.906 -2.817 0.000) 2.959 1.471 ( -1.143 2.300 0.000) 2.568 1.489 ( -4.395 1.119 0.000) 4.536 1.499 ( -0.010 0.652 0.000) 0.652 1.541 ( -0.797 -0.646 0.000) 1.026 1.549 ( -1.433 1.030 0.000) 1.764 1.556 ( -1.774 0.419 0.000) 1.823 1.567 ( -0.339 -4.338 0.000) 4.351 1.569 ( 0.749 0.590 0.000) 0.953 1.624 ( 4.131 -0.975 0.000) 4.245 1.641 ( -0.827 1.260 0.000) 1.507 1.647 ( 0.769 0.208 0.000) 0.796 1.672 ( -1.850 -0.053 0.000) 1.851 1.683 ( 1.498 0.043 0.000) 1.498 1.713 ( 2.051 0.666 0.000) 2.156 1.714 ( 4.202 2.386 0.000) 4.832 1.733 ( -0.241 -0.558 0.000) 0.607 1.768 ( -0.554 -0.268 0.000) 0.615 1.769 ( 0.268 4.013 0.000) 4.022 1.797 ( 2.307 0.720 0.000) 2.416 1.804 ( 0.870 1.074 0.000) 1.382 1.818 ( 0.820 1.437 0.000) 1.654 1.820 ( 1.044 -0.276 0.000) 1.080 1.846 ( 0.782 5.749 0.000) 5.801 1.856 ( 2.420 -0.231 0.000) 2.431 1.875 ( 1.888 2.116 0.000) 2.836 1.887 ( 3.348 1.033 0.000) 3.504 1.903 ( 0.704 0.757 0.000) 1.034 1.912 ( 2.938 3.059 0.000) 4.241 1.966 ( -2.662 -2.042 0.000) 3.355 1.975 ( -3.232 -3.614 0.000) 4.848 1.994 ( -0.389 -2.074 0.000) 2.110 2.023 ( -3.559 -0.028 0.000) 3.559 2.030 ( -0.010 0.258 0.000) 0.259 2.041 ( -0.896 -2.356 0.000) 2.520 2.049 ( -3.819 -0.358 0.000) 3.835 2.056 ( 0.092 -4.320 0.000) 4.321 2.112 ( -0.745 -0.283 0.000) 0.797 2.126 ( -1.750 -0.769 0.000) 1.911 2.146 ( -2.276 -0.916 0.000) 2.453 2.159 ( 2.086 -0.476 0.000) 2.140 2.188 ( 0.157 1.658 0.000) 1.665 2.199 ( 0.651 -0.852 0.000) 1.072 2.244 ( 0.357 -0.483 0.000) 0.600 2.247 ( 0.563 -1.193 0.000) 1.319 2.253 ( -0.792 1.343 0.000) 1.559 2.274 ( 1.305 1.495 0.000) 1.984 2.286 ( -0.295 1.253 0.000) 1.287 2.307 ( -0.596 0.569 0.000) 0.824 2.325 ( -0.098 0.067 0.000) 0.118 2.355 ( -1.424 -1.514 0.000) 2.078 2.375 ( 0.944 -1.906 0.000) 2.128 2.384 ( 2.055 -2.470 0.000) 3.213 2.406 ( -0.963 -3.289 0.000) 3.427 2.449 ( -3.210 2.362 0.000) 3.986 2.462 ( 0.981 1.945 0.000) 2.178 2.512 ( -0.358 0.430 0.000) 0.559 2.519 ( 3.314 1.527 0.000) 3.649 2.537 ( -0.265 0.814 0.000) 0.856 2.543 ( 2.040 1.834 0.000) 2.743 2.570 ( 0.205 2.361 0.000) 2.370 2.574 ( 0.327 1.288 0.000) 1.328 2.610 ( 0.663 1.489 0.000) 1.630 2.610 ( 2.041 1.079 0.000) 2.309 2.634 ( 4.151 -0.021 0.000) 4.151 2.668 ( 1.313 2.235 0.000) 2.592 2.706 ( 3.962 4.479 0.000) 5.980 2.748 ( -3.126 -2.566 0.000) 4.044 2.755 ( -2.300 -2.832 0.000) 3.648 2.782 ( -1.722 -1.719 0.000) 2.434 2.992 ( 0.365 -8.298 0.000) 8.306 3.001 ( -8.770 1.368 0.000) 8.876 3.177 ( 1.218 0.483 0.000) 1.310 3.202 ( 2.837 2.373 0.000) 3.698 3.205 ( -3.338 -1.216 0.000) 3.553 3.217 ( 2.616 0.399 0.000) 2.646 3.234 ( -0.053 1.007 0.000) 1.009 3.236 ( -1.482 -0.891 0.000) 1.729 3.266 ( 0.884 1.014 0.000) 1.345 3.312 ( -4.050 -1.979 0.000) 4.508 3.324 ( 1.977 0.534 0.000) 2.048 3.352 ( -2.861 -5.235 0.000) 5.966 3.361 ( -2.472 -0.561 0.000) 2.535 3.363 ( -0.323 -1.436 0.000) 1.472 3.401 ( 0.950 -2.508 0.000) 2.681 3.405 ( -0.369 -0.763 0.000) 0.847 3.427 ( -3.025 -2.149 0.000) 3.711 3.446 ( -2.195 -0.483 0.000) 2.247 3.472 ( 2.896 2.076 0.000) 3.563 3.473 ( 0.547 2.053 0.000) 2.125 3.523 ( -2.253 -0.266 0.000) 2.269 3.571 ( 2.494 -1.611 0.000) 2.969 3.630 ( -2.145 0.010 0.000) 2.145 3.632 ( -1.400 1.886 0.000) 2.349 3.634 ( 1.063 -2.502 0.000) 2.718 3.674 ( -0.188 -0.503 0.000) 0.537 3.677 ( -1.512 -0.047 0.000) 1.513 3.682 ( -0.205 -0.119 0.000) 0.238 3.692 ( -1.212 0.408 0.000) 1.279 3.692 ( 0.310 0.066 0.000) 0.317 3.701 ( 0.383 -0.257 0.000) 0.461 3.716 ( 1.235 -0.370 0.000) 1.289 3.720 ( -0.002 0.293 0.000) 0.293 3.725 ( 0.389 -0.401 0.000) 0.558 3.739 ( -0.014 -0.931 0.000) 0.931 3.745 ( -0.254 0.603 0.000) 0.654 3.749 ( 0.380 0.708 0.000) 0.804 3.759 ( 0.118 0.246 0.000) 0.273 3.818 ( -0.769 -0.898 0.000) 1.182 3.880 ( 1.241 0.682 0.000) 1.416 3.910 ( 0.529 -0.580 0.000) 0.785 3.957 ( -0.846 2.167 0.000) 2.327 3.967 ( 2.863 1.419 0.000) 3.195 3.989 ( -1.403 0.680 0.000) 1.559 3.997 ( 2.048 -0.144 0.000) 2.053 4.054 ( -1.526 -1.783 0.000) 2.347 4.081 ( -2.457 -1.016 0.000) 2.659 4.247 ( 3.921 0.642 0.000) 3.974 4.267 ( 0.119 4.361 0.000) 4.362 4.280 ( 2.289 0.393 0.000) 2.322 4.317 ( 0.832 0.859 0.000) 1.195 4.588 ( 3.636 3.260 0.000) 4.884 4.595 ( 2.148 2.558 0.000) 3.340 4.657 ( 5.239 4.862 0.000) 7.147 4.658 ( 4.571 4.879 0.000) 6.686 4.792 ( -2.061 -4.231 0.000) 4.706 4.825 ( -4.394 0.734 0.000) 4.454 4.849 ( 0.334 -2.526 0.000) 2.548 5.160 ( -7.370 -7.379 0.000) 10.429 6.857 ( 0.843 0.765 0.000) 1.138 6.886 ( -0.312 3.599 0.000) 3.612 6.886 ( 3.521 -0.311 0.000) 3.534 7.072 ( -3.626 -3.623 0.000) 5.126 8.546 ( 0.680 0.371 0.000) 0.775 8.546 ( 0.298 0.783 0.000) 0.838 8.561 ( -0.007 -0.142 0.000) 0.142 8.586 ( -0.430 -0.497 0.000) 0.657 8.600 ( 0.328 0.326 0.000) 0.462 8.614 ( -0.398 -0.308 0.000) 0.503 8.618 ( -0.294 -0.228 0.000) 0.372 8.618 ( -0.231 -0.385 0.000) 0.449 9.098 ( -0.186 0.679 0.000) 0.704 9.121 ( 2.654 -0.446 0.000) 2.691 9.121 ( -1.356 1.524 0.000) 2.040 9.176 ( 3.532 2.485 0.000) 4.318 9.210 ( 1.889 1.798 0.000) 2.608 9.296 ( -4.748 -3.088 0.000) 5.664 9.337 ( -1.719 -3.760 0.000) 4.134 9.373 ( -2.645 -1.783 0.000) 3.190 9.854 ( 0.175 1.055 0.000) 1.069 9.877 ( -0.921 2.368 0.000) 2.541 9.891 ( 4.528 -0.861 0.000) 4.609 9.945 ( 2.406 2.895 0.000) 3.764 9.952 ( 3.441 3.891 0.000) 5.195 10.126 ( -4.950 -3.018 0.000) 5.798 10.157 ( -2.102 -3.727 0.000) 4.279 10.184 ( -2.137 -2.152 0.000) 3.033 10.549 ( 0.588 0.463 0.000) 0.748 10.549 ( 0.363 0.659 0.000) 0.752 10.566 ( 0.783 0.396 0.000) 0.877 10.577 ( 0.011 0.210 0.000) 0.211 10.593 ( 0.824 0.315 0.000) 0.882 10.595 ( 0.402 0.125 0.000) 0.421 10.601 ( 0.093 0.225 0.000) 0.243 10.642 ( -1.080 1.566 0.000) 1.902 10.659 ( 2.561 1.357 0.000) 2.898 10.696 ( 3.357 1.662 0.000) 3.746 10.731 ( -1.019 0.179 0.000) 1.035 10.784 ( -1.411 -1.630 0.000) 2.156 10.800 ( -1.425 -1.485 0.000) 2.059 10.810 ( 0.359 -1.521 0.000) 1.563 10.812 ( -1.930 0.223 0.000) 1.943 10.830 ( -0.362 -0.613 0.000) 0.712 14.316 ( 0.010 0.010 0.000) 0.015 14.317 ( 0.039 -0.001 0.000) 0.039 14.317 ( -0.001 0.039 0.000) 0.039 14.318 ( -0.027 -0.026 0.000) 0.037 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -9.710 5.583 0.000) 11.201 0.655 ( 9.710 5.583 0.000) 11.201 0.707 ( -9.391 7.783 0.000) 12.197 0.707 ( 9.391 7.783 0.000) 12.197 0.891 ( -2.563 0.168 0.000) 2.568 0.891 ( 2.563 0.168 0.000) 2.568 0.936 ( -2.225 2.174 0.000) 3.111 0.936 ( 2.225 2.174 0.000) 3.111 0.943 ( -0.064 -2.527 0.000) 2.528 0.943 ( 0.064 -2.527 0.000) 2.528 0.967 ( -1.388 -3.092 0.000) 3.389 0.967 ( 1.388 -3.092 0.000) 3.389 1.014 ( -2.985 -4.394 0.000) 5.312 1.014 ( 2.985 -4.394 0.000) 5.312 1.023 ( -0.812 -0.147 0.000) 0.825 1.023 ( 0.812 -0.147 0.000) 0.825 1.062 ( -2.538 0.240 0.000) 2.550 1.062 ( 2.538 0.240 0.000) 2.550 1.103 ( -1.173 -0.402 0.000) 1.240 1.103 ( 1.173 -0.402 0.000) 1.240 1.156 ( -2.117 1.461 0.000) 2.572 1.156 ( 2.117 1.461 0.000) 2.572 1.176 ( -2.475 1.372 0.000) 2.829 1.176 ( 2.475 1.372 0.000) 2.829 1.231 ( -0.270 -1.864 0.000) 1.884 1.231 ( 0.270 -1.864 0.000) 1.884 1.242 ( -0.213 -1.255 0.000) 1.273 1.242 ( 0.213 -1.255 0.000) 1.273 1.297 ( -1.350 -4.502 0.000) 4.700 1.297 ( 1.350 -4.502 0.000) 4.700 1.317 ( -0.832 0.957 0.000) 1.268 1.317 ( 0.832 0.957 0.000) 1.268 1.370 ( -0.947 -1.471 0.000) 1.749 1.370 ( 0.947 -1.471 0.000) 1.749 1.396 ( -2.845 -0.927 0.000) 2.992 1.396 ( 2.845 -0.927 0.000) 2.992 1.419 ( -0.086 1.748 0.000) 1.750 1.419 ( 0.086 1.748 0.000) 1.750 1.452 ( -0.918 3.705 0.000) 3.817 1.452 ( 0.918 3.705 0.000) 3.817 1.466 ( -1.948 -1.934 0.000) 2.745 1.466 ( 1.948 -1.934 0.000) 2.745 1.500 ( -3.156 -2.548 0.000) 4.056 1.500 ( 3.156 -2.548 0.000) 4.056 1.540 ( -0.005 -0.786 0.000) 0.786 1.540 ( 0.005 -0.786 0.000) 0.786 1.568 ( -0.897 0.325 0.000) 0.954 1.568 ( 0.897 0.325 0.000) 0.954 1.652 ( -2.725 2.068 0.000) 3.421 1.652 ( 2.725 2.068 0.000) 3.421 1.663 ( -0.227 -0.825 0.000) 0.856 1.663 ( 0.227 -0.825 0.000) 0.856 1.696 ( -2.395 -1.498 0.000) 2.825 1.696 ( 2.395 -1.498 0.000) 2.825 1.760 ( -1.372 -0.347 0.000) 1.415 1.760 ( 1.372 -0.347 0.000) 1.415 1.786 ( -0.156 2.335 0.000) 2.341 1.786 ( 0.156 2.335 0.000) 2.341 1.802 ( -2.146 -0.640 0.000) 2.239 1.802 ( 2.146 -0.640 0.000) 2.239 1.834 ( -1.932 1.503 0.000) 2.448 1.834 ( 1.932 1.503 0.000) 2.448 1.860 ( -0.537 1.469 0.000) 1.564 1.860 ( 0.537 1.469 0.000) 1.564 1.903 ( -0.549 3.355 0.000) 3.400 1.903 ( 0.549 3.355 0.000) 3.400 1.928 ( -0.841 0.104 0.000) 0.848 1.928 ( 0.841 0.104 0.000) 0.848 1.934 ( -0.637 -2.095 0.000) 2.190 1.934 ( 0.637 -2.095 0.000) 2.190 1.986 ( -1.067 -1.061 0.000) 1.505 1.986 ( 1.067 -1.061 0.000) 1.505 2.026 ( -0.024 -2.607 0.000) 2.608 2.026 ( 0.024 -2.607 0.000) 2.608 2.055 ( -0.110 -1.494 0.000) 1.498 2.055 ( 0.110 -1.494 0.000) 1.498 2.089 ( -0.423 -0.251 0.000) 0.492 2.089 ( 0.423 -0.251 0.000) 0.492 2.164 ( -3.896 4.812 0.000) 6.191 2.164 ( 3.896 4.812 0.000) 6.191 2.191 ( -0.308 -2.403 0.000) 2.422 2.191 ( 0.308 -2.403 0.000) 2.422 2.231 ( -1.326 -0.042 0.000) 1.326 2.231 ( 1.326 -0.042 0.000) 1.326 2.283 ( -1.303 1.966 0.000) 2.359 2.283 ( 1.303 1.966 0.000) 2.359 2.302 ( -1.032 1.049 0.000) 1.472 2.302 ( 1.032 1.049 0.000) 1.472 2.328 ( -1.518 0.392 0.000) 1.568 2.328 ( 1.518 0.392 0.000) 1.568 2.371 ( -1.450 -0.723 0.000) 1.620 2.371 ( 1.450 -0.723 0.000) 1.620 2.407 ( -0.037 1.036 0.000) 1.037 2.407 ( 0.037 1.036 0.000) 1.037 2.506 ( -1.274 -0.925 0.000) 1.574 2.506 ( 1.274 -0.925 0.000) 1.574 2.529 ( -0.479 1.610 0.000) 1.680 2.529 ( 0.479 1.610 0.000) 1.680 2.594 ( -1.865 1.589 0.000) 2.451 2.594 ( 1.865 1.589 0.000) 2.451 2.603 ( -1.772 0.892 0.000) 1.983 2.603 ( 1.772 0.892 0.000) 1.983 2.658 ( -5.058 -1.074 0.000) 5.170 2.658 ( 5.058 -1.074 0.000) 5.170 2.705 ( -1.539 -1.016 0.000) 1.843 2.705 ( 1.539 -1.016 0.000) 1.843 2.725 ( -3.377 -2.402 0.000) 4.144 2.725 ( 3.377 -2.402 0.000) 4.144 2.825 ( -7.494 2.352 0.000) 7.854 2.825 ( 7.494 2.352 0.000) 7.854 3.056 ( -6.470 -7.199 0.000) 9.679 3.056 ( 6.470 -7.199 0.000) 9.679 3.226 ( -1.192 1.891 0.000) 2.236 3.226 ( 1.192 1.891 0.000) 2.236 3.233 ( -0.265 1.203 0.000) 1.232 3.233 ( 0.265 1.203 0.000) 1.232 3.267 ( -0.579 -0.585 0.000) 0.824 3.267 ( 0.579 -0.585 0.000) 0.824 3.293 ( -3.194 -1.276 0.000) 3.440 3.293 ( 3.194 -1.276 0.000) 3.440 3.323 ( -0.984 0.529 0.000) 1.117 3.323 ( 0.984 0.529 0.000) 1.117 3.386 ( -2.479 0.270 0.000) 2.493 3.386 ( 2.479 0.270 0.000) 2.493 3.407 ( -0.012 -1.153 0.000) 1.153 3.407 ( 0.012 -1.153 0.000) 1.153 3.450 ( -2.730 -1.506 0.000) 3.118 3.450 ( 2.730 -1.506 0.000) 3.118 3.519 ( -0.296 2.809 0.000) 2.825 3.519 ( 0.296 2.810 0.000) 2.825 3.579 ( -1.637 1.909 0.000) 2.514 3.579 ( 1.637 1.909 0.000) 2.514 3.635 ( -1.760 -1.396 0.000) 2.247 3.635 ( 1.760 -1.396 0.000) 2.247 3.669 ( -0.455 -1.571 0.000) 1.636 3.669 ( 0.455 -1.571 0.000) 1.636 3.679 ( -0.130 0.417 0.000) 0.436 3.679 ( 0.130 0.417 0.000) 0.436 3.698 ( -0.434 -0.232 0.000) 0.492 3.698 ( 0.434 -0.232 0.000) 0.492 3.724 ( -0.194 0.186 0.000) 0.268 3.724 ( 0.194 0.186 0.000) 0.268 3.734 ( -0.311 0.402 0.000) 0.508 3.734 ( 0.311 0.402 0.000) 0.508 3.747 ( -0.293 -0.959 0.000) 1.002 3.747 ( 0.293 -0.959 0.000) 1.002 3.784 ( -1.991 -0.635 0.000) 2.090 3.784 ( 1.991 -0.635 0.000) 2.090 3.923 ( -2.167 0.675 0.000) 2.270 3.923 ( 2.167 0.675 0.000) 2.270 3.951 ( -2.520 -0.681 0.000) 2.610 3.951 ( 2.520 -0.681 0.000) 2.610 4.018 ( -1.692 0.623 0.000) 1.803 4.018 ( 1.692 0.623 0.000) 1.803 4.030 ( -1.606 0.819 0.000) 1.802 4.030 ( 1.606 0.819 0.000) 1.802 4.274 ( -0.225 1.743 0.000) 1.758 4.274 ( 0.225 1.743 0.000) 1.758 4.321 ( -0.824 -0.330 0.000) 0.888 4.321 ( 0.824 -0.330 0.000) 0.888 4.653 ( -2.450 1.412 0.000) 2.828 4.653 ( 2.450 1.412 0.000) 2.828 4.708 ( -5.328 3.641 0.000) 6.453 4.708 ( 5.328 3.641 0.000) 6.453 4.752 ( -3.277 -0.280 0.000) 3.289 4.752 ( 3.277 -0.280 0.000) 3.289 4.966 ( -10.482 -4.099 0.000) 11.254 4.966 ( 10.482 -4.099 0.000) 11.254 6.875 ( -0.765 2.010 0.000) 2.150 6.875 ( 0.765 2.010 0.000) 2.150 6.978 ( -5.097 -2.017 0.000) 5.482 6.978 ( 5.097 -2.017 0.000) 5.482 8.552 ( -0.209 0.493 0.000) 0.536 8.552 ( 0.209 0.493 0.000) 0.536 8.570 ( -0.943 0.186 0.000) 0.962 8.570 ( 0.943 0.186 0.000) 0.962 8.607 ( -0.335 -0.244 0.000) 0.414 8.607 ( 0.335 -0.244 0.000) 0.414 8.614 ( -0.047 -0.347 0.000) 0.350 8.614 ( 0.047 -0.347 0.000) 0.350 9.102 ( -0.574 0.679 0.000) 0.889 9.102 ( 0.574 0.679 0.000) 0.889 9.196 ( -4.450 -2.538 0.000) 5.123 9.196 ( 4.450 -2.538 0.000) 5.123 9.239 ( -0.901 2.087 0.000) 2.273 9.239 ( 0.901 2.087 0.000) 2.273 9.313 ( -1.152 -0.733 0.000) 1.365 9.313 ( 1.152 -0.733 0.000) 1.365 9.862 ( -0.565 1.528 0.000) 1.629 9.862 ( 0.565 1.528 0.000) 1.629 9.986 ( -0.024 -0.193 0.000) 0.195 9.986 ( 0.024 -0.193 0.000) 0.195 10.010 ( -5.448 0.049 0.000) 5.448 10.010 ( 5.448 0.049 0.000) 5.448 10.136 ( -1.308 -1.591 0.000) 2.060 10.136 ( 1.308 -1.591 0.000) 2.060 10.557 ( -0.072 0.972 0.000) 0.975 10.557 ( 0.072 0.972 0.000) 0.975 10.569 ( -0.195 1.297 0.000) 1.312 10.569 ( 0.195 1.297 0.000) 1.312 10.600 ( -0.038 0.219 0.000) 0.223 10.600 ( 0.038 0.219 0.000) 0.223 10.630 ( -1.416 -1.399 0.000) 1.990 10.630 ( 1.416 -1.399 0.000) 1.990 10.703 ( -1.214 1.158 0.000) 1.677 10.703 ( 1.214 1.158 0.000) 1.677 10.762 ( -2.709 0.168 0.000) 2.714 10.762 ( 2.709 0.168 0.000) 2.714 10.770 ( -1.098 -0.684 0.000) 1.293 10.770 ( 1.098 -0.684 0.000) 1.293 10.819 ( -0.540 -1.215 0.000) 1.330 10.819 ( 0.540 -1.215 0.000) 1.330 14.317 ( -0.009 0.026 0.000) 0.028 14.317 ( 0.009 0.026 0.000) 0.028 14.318 ( -0.047 -0.014 0.000) 0.049 14.318 ( 0.047 -0.014 0.000) 0.049 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 5.944 -11.702 0.000) 13.125 0.669 ( 5.944 11.702 0.000) 13.125 0.696 ( 7.530 -8.355 0.000) 11.247 0.696 ( 7.530 8.355 0.000) 11.247 0.906 ( 0.824 -1.315 0.000) 1.551 0.906 ( 0.824 1.315 0.000) 1.551 0.908 ( -1.993 -1.865 0.000) 2.729 0.908 ( -1.993 1.865 0.000) 2.729 0.965 ( -0.624 -2.089 0.000) 2.180 0.965 ( -0.624 2.089 0.000) 2.180 0.983 ( -2.822 -2.254 0.000) 3.612 0.983 ( -2.822 2.254 0.000) 3.612 1.005 ( -1.372 -3.211 0.000) 3.492 1.005 ( -1.372 3.211 0.000) 3.492 1.005 ( -0.775 -1.374 0.000) 1.577 1.005 ( -0.775 1.374 0.000) 1.577 1.058 ( 0.647 -3.444 0.000) 3.504 1.058 ( 0.647 3.444 0.000) 3.504 1.100 ( -1.583 -2.415 0.000) 2.888 1.100 ( -1.583 2.415 0.000) 2.888 1.157 ( 0.310 -1.591 0.000) 1.621 1.157 ( 0.310 1.591 0.000) 1.621 1.181 ( 0.243 -5.400 0.000) 5.405 1.181 ( 0.243 5.400 0.000) 5.405 1.218 ( 1.458 -4.280 0.000) 4.522 1.218 ( 1.458 4.280 0.000) 4.522 1.248 ( -2.165 -2.462 0.000) 3.279 1.248 ( -2.165 2.462 0.000) 3.279 1.283 ( -4.161 -3.899 0.000) 5.702 1.283 ( -4.161 3.899 0.000) 5.702 1.317 ( 0.487 -0.547 0.000) 0.732 1.317 ( 0.487 0.547 0.000) 0.732 1.356 ( -1.152 -3.050 0.000) 3.260 1.356 ( -1.152 3.050 0.000) 3.260 1.407 ( 1.090 -1.306 0.000) 1.701 1.407 ( 1.090 1.306 0.000) 1.701 1.417 ( -1.610 -2.796 0.000) 3.226 1.417 ( -1.610 2.796 0.000) 3.226 1.445 ( 2.413 -2.263 0.000) 3.308 1.445 ( 2.413 2.263 0.000) 3.308 1.500 ( -0.944 -1.480 0.000) 1.756 1.500 ( -0.944 1.480 0.000) 1.756 1.527 ( -0.793 -0.972 0.000) 1.255 1.527 ( -0.793 0.972 0.000) 1.255 1.547 ( -3.883 -1.494 0.000) 4.161 1.547 ( -3.883 1.494 0.000) 4.161 1.575 ( 0.497 -3.118 0.000) 3.157 1.575 ( 0.497 3.118 0.000) 3.157 1.616 ( 3.353 -1.083 0.000) 3.524 1.616 ( 3.353 1.083 0.000) 3.524 1.655 ( 0.579 -4.655 0.000) 4.691 1.655 ( 0.579 4.655 0.000) 4.691 1.708 ( -1.927 -2.216 0.000) 2.936 1.708 ( -1.927 2.216 0.000) 2.936 1.739 ( 0.488 -2.344 0.000) 2.394 1.739 ( 0.488 2.344 0.000) 2.394 1.793 ( -0.583 -3.345 0.000) 3.395 1.793 ( -0.583 3.345 0.000) 3.395 1.814 ( 0.284 -0.180 0.000) 0.336 1.814 ( 0.284 0.180 0.000) 0.336 1.831 ( 1.507 -1.780 0.000) 2.332 1.831 ( 1.507 1.780 0.000) 2.332 1.858 ( 3.182 -3.564 0.000) 4.778 1.858 ( 3.182 3.564 0.000) 4.778 1.905 ( 2.231 -0.481 0.000) 2.282 1.905 ( 2.231 0.481 0.000) 2.282 1.908 ( -1.564 -0.455 0.000) 1.629 1.908 ( -1.564 0.455 0.000) 1.629 1.971 ( -1.115 -1.191 0.000) 1.631 1.971 ( -1.115 1.191 0.000) 1.631 1.972 ( 0.777 -4.288 0.000) 4.357 1.972 ( 0.777 4.288 0.000) 4.357 2.021 ( -2.789 -0.396 0.000) 2.817 2.021 ( -2.789 0.396 0.000) 2.817 2.063 ( -2.626 -3.433 0.000) 4.322 2.063 ( -2.626 3.433 0.000) 4.322 2.099 ( 1.789 -1.596 0.000) 2.398 2.099 ( 1.789 1.596 0.000) 2.398 2.126 ( 0.698 -1.874 0.000) 2.000 2.126 ( 0.698 1.874 0.000) 2.000 2.195 ( -0.248 -1.882 0.000) 1.898 2.195 ( -0.248 1.882 0.000) 1.898 2.253 ( 0.761 -3.613 0.000) 3.692 2.253 ( 0.761 3.613 0.000) 3.692 2.278 ( 1.889 -3.293 0.000) 3.796 2.278 ( 1.889 3.293 0.000) 3.796 2.297 ( -0.270 -2.080 0.000) 2.098 2.297 ( -0.270 2.080 0.000) 2.098 2.322 ( 0.755 -1.899 0.000) 2.043 2.322 ( 0.755 1.899 0.000) 2.043 2.339 ( 0.425 -2.941 0.000) 2.971 2.339 ( 0.425 2.941 0.000) 2.971 2.431 ( 0.890 -3.089 0.000) 3.215 2.431 ( 0.890 3.089 0.000) 3.215 2.491 ( -0.796 -1.693 0.000) 1.871 2.491 ( -0.796 1.693 0.000) 1.871 2.563 ( 2.863 -1.401 0.000) 3.188 2.563 ( 2.863 1.401 0.000) 3.188 2.586 ( 0.361 -1.776 0.000) 1.812 2.586 ( 0.361 1.776 0.000) 1.812 2.616 ( 1.035 -0.762 0.000) 1.285 2.616 ( 1.035 0.762 0.000) 1.285 2.661 ( -2.010 -3.053 0.000) 3.655 2.661 ( -2.010 3.053 0.000) 3.655 2.671 ( -0.905 -4.975 0.000) 5.057 2.671 ( -0.905 4.975 0.000) 5.057 2.736 ( -1.868 -2.090 0.000) 2.803 2.736 ( -1.868 2.090 0.000) 2.803 2.828 ( 1.796 -7.130 0.000) 7.352 2.828 ( 1.796 7.130 0.000) 7.352 3.075 ( -7.397 -6.043 0.000) 9.551 3.075 ( -7.397 6.043 0.000) 9.551 3.223 ( 1.746 -0.188 0.000) 1.756 3.223 ( 1.746 0.188 0.000) 1.756 3.226 ( 0.003 -3.158 0.000) 3.158 3.226 ( 0.003 3.158 0.000) 3.158 3.281 ( 1.706 -3.044 0.000) 3.490 3.281 ( 1.706 3.044 0.000) 3.490 3.297 ( -1.635 -1.241 0.000) 2.053 3.297 ( -1.635 1.241 0.000) 2.053 3.312 ( 1.346 -2.675 0.000) 2.994 3.312 ( 1.346 2.675 0.000) 2.994 3.368 ( -1.070 -1.617 0.000) 1.939 3.368 ( -1.070 1.617 0.000) 1.939 3.394 ( -0.949 -0.985 0.000) 1.367 3.394 ( -0.949 0.985 0.000) 1.367 3.470 ( -1.492 -1.692 0.000) 2.256 3.470 ( -1.492 1.692 0.000) 2.256 3.523 ( 3.142 -2.680 0.000) 4.129 3.523 ( 3.142 2.680 0.000) 4.129 3.566 ( 1.418 -3.691 0.000) 3.954 3.566 ( 1.418 3.691 0.000) 3.954 3.651 ( -0.978 -1.432 0.000) 1.734 3.651 ( -0.978 1.432 0.000) 1.734 3.659 ( -1.305 -1.127 0.000) 1.724 3.659 ( -1.305 1.127 0.000) 1.724 3.686 ( 0.129 -0.392 0.000) 0.413 3.686 ( 0.129 0.392 0.000) 0.413 3.701 ( -1.223 -0.447 0.000) 1.302 3.701 ( -1.223 0.447 0.000) 1.302 3.715 ( 1.243 -0.377 0.000) 1.298 3.715 ( 1.243 0.377 0.000) 1.298 3.727 ( 0.200 -0.439 0.000) 0.482 3.727 ( 0.200 0.439 0.000) 0.482 3.759 ( -0.724 -0.269 0.000) 0.772 3.759 ( -0.724 0.269 0.000) 0.772 3.778 ( -0.797 -2.346 0.000) 2.478 3.778 ( -0.797 2.346 0.000) 2.478 3.900 ( 0.471 -0.682 0.000) 0.829 3.900 ( 0.471 0.682 0.000) 0.829 3.984 ( -1.112 -0.460 0.000) 1.203 3.984 ( -1.112 0.460 0.000) 1.203 4.012 ( 1.266 -1.684 0.000) 2.107 4.012 ( 1.266 1.684 0.000) 2.107 4.033 ( 0.797 -3.278 0.000) 3.373 4.033 ( 0.797 3.278 0.000) 3.373 4.271 ( 1.780 -1.216 0.000) 2.155 4.271 ( 1.780 1.216 0.000) 2.155 4.320 ( -0.332 -0.929 0.000) 0.986 4.320 ( -0.332 0.929 0.000) 0.986 4.663 ( 1.449 -3.310 0.000) 3.613 4.663 ( 1.449 3.310 0.000) 3.613 4.683 ( 2.405 -5.339 0.000) 5.856 4.683 ( 2.405 5.339 0.000) 5.856 4.769 ( 1.062 -4.940 0.000) 5.053 4.769 ( 1.062 4.940 0.000) 5.053 4.963 ( -4.246 -10.830 0.000) 11.632 4.963 ( -4.246 10.830 0.000) 11.632 6.875 ( 2.005 -0.808 0.000) 2.162 6.875 ( 2.005 0.808 0.000) 2.162 6.979 ( -2.013 -5.099 0.000) 5.482 6.979 ( -2.013 5.099 0.000) 5.482 8.555 ( 0.586 -0.458 0.000) 0.743 8.555 ( 0.586 0.458 0.000) 0.743 8.567 ( 0.081 -1.184 0.000) 1.187 8.567 ( 0.081 1.184 0.000) 1.187 8.608 ( -0.188 -0.481 0.000) 0.516 8.608 ( -0.188 0.481 0.000) 0.516 8.613 ( -0.389 -0.177 0.000) 0.428 8.613 ( -0.389 0.177 0.000) 0.428 9.111 ( 0.978 -0.546 0.000) 1.120 9.111 ( 0.978 0.546 0.000) 1.120 9.178 ( -2.142 -3.605 0.000) 4.193 9.178 ( -2.142 3.605 0.000) 4.193 9.249 ( 1.450 -4.412 0.000) 4.644 9.249 ( 1.450 4.412 0.000) 4.644 9.313 ( -0.790 -3.402 0.000) 3.492 9.313 ( -0.790 3.402 0.000) 3.492 9.873 ( 2.012 -0.853 0.000) 2.185 9.873 ( 2.012 0.853 0.000) 2.185 9.943 ( -0.880 -3.144 0.000) 3.265 9.943 ( -0.880 3.144 0.000) 3.265 10.055 ( 0.765 -5.674 0.000) 5.725 10.055 ( 0.765 5.674 0.000) 5.725 10.123 ( -2.104 -2.866 0.000) 3.555 10.123 ( -2.104 2.866 0.000) 3.555 10.560 ( 1.169 -0.573 0.000) 1.302 10.560 ( 1.169 0.573 0.000) 1.302 10.566 ( 0.966 -0.903 0.000) 1.322 10.566 ( 0.966 0.903 0.000) 1.322 10.600 ( 0.307 -0.233 0.000) 0.385 10.600 ( 0.307 0.233 0.000) 0.385 10.632 ( -1.377 -2.366 0.000) 2.737 10.632 ( -1.377 2.366 0.000) 2.737 10.704 ( 1.324 -2.063 0.000) 2.451 10.704 ( 1.324 2.063 0.000) 2.451 10.758 ( -0.797 -2.352 0.000) 2.483 10.758 ( -0.797 2.352 0.000) 2.483 10.772 ( 0.218 -1.553 0.000) 1.568 10.772 ( 0.218 1.553 0.000) 1.568 10.818 ( -1.296 -0.400 0.000) 1.357 10.818 ( -1.296 0.400 0.000) 1.357 14.317 ( 0.026 -0.009 0.000) 0.027 14.317 ( 0.026 0.009 0.000) 0.027 14.318 ( -0.014 -0.047 0.000) 0.049 14.318 ( -0.014 0.047 0.000) 0.049 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -3.616 -4.816 0.000) 6.023 0.789 ( 3.616 -4.816 0.000) 6.023 0.789 ( -3.616 4.816 0.000) 6.023 0.789 ( 3.616 4.816 0.000) 6.023 0.870 ( -3.754 -1.223 0.000) 3.949 0.870 ( -3.754 1.223 0.000) 3.949 0.870 ( 3.754 -1.223 0.000) 3.949 0.870 ( 3.754 1.223 0.000) 3.949 0.948 ( -0.608 -1.629 0.000) 1.739 0.948 ( 0.608 -1.629 0.000) 1.739 0.948 ( -0.608 1.629 0.000) 1.739 0.948 ( 0.608 1.629 0.000) 1.739 1.002 ( -1.083 -1.735 0.000) 2.046 1.002 ( 1.083 -1.735 0.000) 2.046 1.002 ( -1.083 1.735 0.000) 2.046 1.002 ( 1.083 1.735 0.000) 2.046 1.084 ( -0.175 -1.301 0.000) 1.313 1.084 ( 0.175 -1.301 0.000) 1.313 1.084 ( -0.175 1.301 0.000) 1.313 1.084 ( 0.175 1.301 0.000) 1.313 1.150 ( -1.376 -1.609 0.000) 2.117 1.150 ( 1.376 -1.609 0.000) 2.117 1.150 ( -1.376 1.609 0.000) 2.117 1.150 ( 1.376 1.609 0.000) 2.117 1.227 ( -0.252 -1.809 0.000) 1.827 1.227 ( 0.252 -1.809 0.000) 1.827 1.227 ( -0.252 1.809 0.000) 1.827 1.227 ( 0.252 1.809 0.000) 1.827 1.300 ( -3.396 -3.906 0.000) 5.176 1.300 ( 3.396 -3.906 0.000) 5.176 1.300 ( -3.396 3.906 0.000) 5.176 1.300 ( 3.396 3.906 0.000) 5.176 1.349 ( -2.767 -1.439 0.000) 3.118 1.349 ( 2.767 -1.439 0.000) 3.118 1.349 ( -2.767 1.439 0.000) 3.118 1.349 ( 2.767 1.439 0.000) 3.118 1.453 ( -1.564 -0.621 0.000) 1.683 1.453 ( -1.564 0.621 0.000) 1.683 1.453 ( 1.564 -0.621 0.000) 1.683 1.453 ( 1.564 0.621 0.000) 1.683 1.500 ( -1.566 -2.876 0.000) 3.275 1.500 ( 1.566 -2.876 0.000) 3.275 1.500 ( -1.566 2.876 0.000) 3.275 1.500 ( 1.566 2.876 0.000) 3.275 1.558 ( -2.092 -3.175 0.000) 3.802 1.558 ( 2.092 -3.175 0.000) 3.802 1.558 ( -2.092 3.175 0.000) 3.802 1.558 ( 2.092 3.175 0.000) 3.802 1.659 ( -0.561 -1.858 0.000) 1.941 1.659 ( 0.561 -1.858 0.000) 1.941 1.659 ( -0.561 1.858 0.000) 1.941 1.659 ( 0.561 1.858 0.000) 1.941 1.708 ( -2.417 -2.768 0.000) 3.674 1.708 ( 2.417 -2.768 0.000) 3.674 1.708 ( -2.417 2.768 0.000) 3.674 1.708 ( 2.417 2.768 0.000) 3.674 1.800 ( -1.701 -1.527 0.000) 2.286 1.800 ( 1.701 -1.527 0.000) 2.286 1.800 ( -1.701 1.527 0.000) 2.286 1.800 ( 1.701 1.527 0.000) 2.286 1.869 ( -1.428 -2.535 0.000) 2.910 1.869 ( 1.428 -2.535 0.000) 2.910 1.869 ( -1.428 2.535 0.000) 2.910 1.869 ( 1.428 2.535 0.000) 2.910 1.917 ( -0.985 -2.232 0.000) 2.440 1.917 ( 0.985 -2.232 0.000) 2.440 1.917 ( -0.985 2.232 0.000) 2.440 1.917 ( 0.985 2.232 0.000) 2.440 1.973 ( -0.098 -2.047 0.000) 2.050 1.973 ( 0.098 -2.047 0.000) 2.050 1.973 ( -0.098 2.047 0.000) 2.050 1.973 ( 0.098 2.047 0.000) 2.050 2.001 ( -1.284 -2.404 0.000) 2.725 2.001 ( 1.284 -2.404 0.000) 2.725 2.001 ( -1.284 2.404 0.000) 2.725 2.001 ( 1.284 2.404 0.000) 2.725 2.119 ( -0.812 -3.233 0.000) 3.333 2.119 ( 0.812 -3.233 0.000) 3.333 2.119 ( -0.812 3.233 0.000) 3.333 2.119 ( 0.812 3.233 0.000) 3.333 2.250 ( -3.239 -2.713 0.000) 4.225 2.250 ( 3.239 -2.713 0.000) 4.225 2.250 ( -3.239 2.713 0.000) 4.225 2.250 ( 3.239 2.713 0.000) 4.225 2.283 ( -0.542 -2.631 0.000) 2.686 2.283 ( 0.542 -2.631 0.000) 2.686 2.283 ( -0.542 2.631 0.000) 2.686 2.283 ( 0.542 2.631 0.000) 2.686 2.351 ( -0.250 -1.362 0.000) 1.385 2.351 ( 0.250 -1.362 0.000) 1.385 2.351 ( -0.250 1.362 0.000) 1.385 2.351 ( 0.250 1.362 0.000) 1.385 2.454 ( -2.203 -3.253 0.000) 3.929 2.454 ( 2.203 -3.253 0.000) 3.929 2.454 ( -2.203 3.253 0.000) 3.929 2.454 ( 2.203 3.253 0.000) 3.929 2.588 ( -0.931 -1.828 0.000) 2.051 2.588 ( 0.931 -1.828 0.000) 2.051 2.588 ( -0.931 1.828 0.000) 2.051 2.588 ( 0.931 1.828 0.000) 2.051 2.647 ( -1.659 -2.932 0.000) 3.369 2.647 ( 1.659 -2.932 0.000) 3.369 2.647 ( -1.659 2.932 0.000) 3.369 2.647 ( 1.659 2.932 0.000) 3.369 2.677 ( -2.187 -2.034 0.000) 2.986 2.677 ( 2.187 -2.034 0.000) 2.986 2.677 ( -2.187 2.034 0.000) 2.986 2.677 ( 2.187 2.034 0.000) 2.986 2.913 ( -6.785 -6.012 0.000) 9.065 2.913 ( 6.785 -6.012 0.000) 9.065 2.913 ( -6.785 6.012 0.000) 9.065 2.913 ( 6.785 6.012 0.000) 9.065 3.242 ( -0.506 -0.908 0.000) 1.039 3.242 ( 0.506 -0.908 0.000) 1.039 3.242 ( -0.506 0.908 0.000) 1.039 3.242 ( 0.506 0.908 0.000) 1.039 3.272 ( -0.161 -1.499 0.000) 1.508 3.272 ( 0.161 -1.499 0.000) 1.508 3.272 ( -0.161 1.499 0.000) 1.508 3.272 ( 0.161 1.499 0.000) 1.508 3.355 ( -0.829 -2.856 0.000) 2.974 3.355 ( 0.829 -2.856 0.000) 2.974 3.355 ( -0.829 2.856 0.000) 2.974 3.355 ( 0.829 2.856 0.000) 2.974 3.418 ( -3.063 -1.750 0.000) 3.528 3.418 ( 3.063 -1.750 0.000) 3.528 3.418 ( -3.063 1.750 0.000) 3.528 3.418 ( 3.063 1.750 0.000) 3.528 3.590 ( -1.550 -3.301 0.000) 3.647 3.590 ( 1.550 -3.301 0.000) 3.647 3.590 ( -1.550 3.301 0.000) 3.647 3.590 ( 1.550 3.301 0.000) 3.647 3.618 ( -0.106 -2.377 0.000) 2.379 3.618 ( 0.106 -2.377 0.000) 2.379 3.618 ( -0.106 2.377 0.000) 2.379 3.618 ( 0.106 2.377 0.000) 2.379 3.688 ( -0.182 -0.488 0.000) 0.521 3.688 ( 0.182 -0.488 0.000) 0.521 3.688 ( -0.182 0.488 0.000) 0.521 3.688 ( 0.182 0.488 0.000) 0.521 3.729 ( -0.088 -0.230 0.000) 0.246 3.729 ( 0.088 -0.230 0.000) 0.246 3.729 ( -0.088 0.230 0.000) 0.246 3.729 ( 0.088 0.230 0.000) 0.246 3.760 ( -0.709 -1.360 0.000) 1.534 3.760 ( 0.709 -1.360 0.000) 1.534 3.760 ( -0.709 1.360 0.000) 1.534 3.760 ( 0.709 1.360 0.000) 1.534 3.941 ( -2.736 -0.728 0.000) 2.832 3.941 ( -2.736 0.728 0.000) 2.832 3.941 ( 2.736 -0.728 0.000) 2.832 3.941 ( 2.736 0.728 0.000) 2.832 4.032 ( -0.709 -0.612 0.000) 0.936 4.032 ( 0.709 -0.612 0.000) 0.936 4.032 ( -0.709 0.612 0.000) 0.936 4.032 ( 0.709 0.612 0.000) 0.936 4.306 ( -1.229 -1.202 0.000) 1.719 4.306 ( 1.229 -1.202 0.000) 1.719 4.306 ( -1.229 1.202 0.000) 1.719 4.306 ( 1.229 1.202 0.000) 1.719 4.693 ( -1.138 -2.248 0.000) 2.520 4.693 ( 1.138 -2.248 0.000) 2.520 4.693 ( -1.138 2.248 0.000) 2.520 4.693 ( 1.138 2.248 0.000) 2.520 4.851 ( -6.089 -6.699 0.000) 9.053 4.851 ( 6.089 -6.699 0.000) 9.053 4.851 ( -6.089 6.699 0.000) 9.053 4.851 ( 6.089 6.699 0.000) 9.053 6.927 ( -2.850 -2.840 0.000) 4.023 6.927 ( 2.850 -2.840 0.000) 4.023 6.927 ( -2.850 2.840 0.000) 4.023 6.927 ( 2.850 2.840 0.000) 4.023 8.565 ( -0.320 -0.636 0.000) 0.712 8.565 ( 0.320 -0.636 0.000) 0.712 8.565 ( -0.320 0.636 0.000) 0.712 8.565 ( 0.320 0.636 0.000) 0.712 8.607 ( -0.120 -0.247 0.000) 0.275 8.607 ( 0.120 -0.247 0.000) 0.275 8.607 ( -0.120 0.247 0.000) 0.275 8.607 ( 0.120 0.247 0.000) 0.275 9.138 ( -1.657 -2.704 0.000) 3.171 9.138 ( 1.657 -2.704 0.000) 3.171 9.138 ( -1.657 2.704 0.000) 3.171 9.138 ( 1.657 2.704 0.000) 3.171 9.285 ( -1.840 -2.014 0.000) 2.728 9.285 ( 1.840 -2.014 0.000) 2.728 9.285 ( -1.840 2.014 0.000) 2.728 9.285 ( 1.840 2.014 0.000) 2.728 9.916 ( -1.838 -3.584 0.000) 4.027 9.916 ( 1.838 -3.584 0.000) 4.027 9.916 ( -1.838 3.584 0.000) 4.027 9.916 ( 1.838 3.584 0.000) 4.027 10.080 ( -1.813 -3.717 0.000) 4.136 10.080 ( 1.813 -3.717 0.000) 4.136 10.080 ( -1.813 3.717 0.000) 4.136 10.080 ( 1.813 3.717 0.000) 4.136 10.580 ( -0.226 -0.918 0.000) 0.946 10.580 ( 0.226 -0.918 0.000) 0.946 10.580 ( -0.226 0.918 0.000) 0.946 10.580 ( 0.226 0.918 0.000) 0.946 10.607 ( -0.729 -0.872 0.000) 1.137 10.607 ( 0.729 -0.872 0.000) 1.137 10.607 ( -0.729 0.872 0.000) 1.137 10.607 ( 0.729 0.872 0.000) 1.137 10.734 ( -1.499 -1.895 0.000) 2.416 10.734 ( 1.499 -1.895 0.000) 2.416 10.734 ( -1.499 1.895 0.000) 2.416 10.734 ( 1.499 1.895 0.000) 2.416 10.788 ( -1.370 -1.635 0.000) 2.133 10.788 ( 1.370 -1.635 0.000) 2.133 10.788 ( -1.370 1.635 0.000) 2.133 10.788 ( 1.370 1.635 0.000) 2.133 14.317 ( -0.029 -0.028 0.000) 0.041 14.317 ( 0.029 -0.028 0.000) 0.041 14.317 ( -0.029 0.028 0.000) 0.041 14.317 ( 0.029 0.028 0.000) 0.041 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 7.933 7.933 7.933) 13.740 0.567 ( 7.933 7.933 7.933) 13.740 0.854 ( -0.107 -0.107 -0.107) 0.185 0.854 ( -0.107 -0.107 -0.107) 0.185 0.865 ( 0.453 0.453 0.453) 0.785 0.896 ( 0.259 0.259 0.259) 0.449 0.896 ( 0.259 0.259 0.259) 0.449 0.929 ( 6.628 6.628 6.628) 11.479 0.935 ( -0.445 -0.445 -0.445) 0.770 0.935 ( -0.445 -0.445 -0.445) 0.770 0.935 ( 0.508 0.508 0.508) 0.879 0.972 ( -1.327 -1.327 -1.327) 2.299 0.972 ( -1.327 -1.327 -1.327) 2.299 0.985 ( -0.640 -0.640 -0.640) 1.109 1.012 ( 1.136 1.136 1.136) 1.968 1.027 ( 0.363 0.363 0.363) 0.629 1.027 ( 0.363 0.363 0.363) 0.629 1.091 ( -1.207 -1.207 -1.207) 2.090 1.142 ( -0.126 -0.126 -0.126) 0.218 1.142 ( -0.126 -0.126 -0.126) 0.218 1.152 ( -1.204 -1.204 -1.204) 2.086 1.152 ( -1.204 -1.204 -1.204) 2.086 1.177 ( 2.091 2.091 2.091) 3.622 1.185 ( -1.146 -1.146 -1.146) 1.984 1.190 ( -1.876 -1.876 -1.876) 3.249 1.190 ( -1.876 -1.876 -1.876) 3.249 1.241 ( -1.594 -1.594 -1.594) 2.761 1.284 ( -2.513 -2.513 -2.513) 4.353 1.284 ( -2.513 -2.513 -2.513) 4.353 1.301 ( -0.306 -0.306 -0.306) 0.530 1.320 ( -2.135 -2.135 -2.135) 3.699 1.320 ( -2.135 -2.135 -2.135) 3.699 1.364 ( -1.044 -1.044 -1.044) 1.809 1.364 ( -1.044 -1.044 -1.044) 1.809 1.379 ( -0.073 -0.073 -0.073) 0.126 1.390 ( 0.810 0.810 0.810) 1.403 1.402 ( 0.819 0.819 0.819) 1.418 1.402 ( 0.819 0.819 0.819) 1.418 1.440 ( 0.587 0.587 0.587) 1.016 1.448 ( -1.063 -1.063 -1.063) 1.842 1.448 ( -1.063 -1.063 -1.063) 1.842 1.472 ( 0.424 0.424 0.424) 0.734 1.504 ( -0.145 -0.145 -0.145) 0.251 1.538 ( -0.207 -0.207 -0.207) 0.359 1.538 ( -0.207 -0.207 -0.207) 0.359 1.573 ( -0.297 -0.297 -0.297) 0.514 1.573 ( -0.297 -0.297 -0.297) 0.514 1.589 ( -0.433 -0.433 -0.433) 0.749 1.618 ( 0.140 0.140 0.140) 0.242 1.618 ( 0.140 0.140 0.140) 0.242 1.658 ( 0.808 0.808 0.808) 1.399 1.678 ( 0.356 0.356 0.356) 0.617 1.678 ( 0.356 0.356 0.356) 0.617 1.726 ( 0.359 0.359 0.359) 0.622 1.726 ( 0.359 0.359 0.359) 0.622 1.754 ( -0.534 -0.534 -0.534) 0.925 1.772 ( 0.772 0.772 0.772) 1.338 1.772 ( 0.772 0.772 0.772) 1.338 1.786 ( 0.955 0.955 0.955) 1.654 1.805 ( 1.155 1.155 1.155) 2.000 1.850 ( 1.448 1.448 1.448) 2.507 1.850 ( 1.448 1.448 1.448) 2.507 1.867 ( 0.470 0.470 0.470) 0.813 1.873 ( 0.601 0.601 0.601) 1.041 1.873 ( 0.601 0.601 0.601) 1.041 1.887 ( -0.836 -0.836 -0.836) 1.448 1.927 ( 0.859 0.859 0.859) 1.488 1.927 ( 0.859 0.859 0.859) 1.488 1.960 ( 0.350 0.350 0.350) 0.606 1.960 ( 0.350 0.350 0.350) 0.606 1.977 ( -1.891 -1.891 -1.891) 3.275 2.004 ( -1.710 -1.710 -1.710) 2.962 2.004 ( -1.710 -1.710 -1.710) 2.962 2.018 ( -1.435 -1.435 -1.435) 2.486 2.061 ( 1.144 1.144 1.144) 1.981 2.067 ( -1.044 -1.044 -1.044) 1.808 2.067 ( -1.044 -1.044 -1.044) 1.808 2.147 ( 1.232 1.232 1.232) 2.135 2.159 ( -0.239 -0.239 -0.239) 0.415 2.159 ( -0.239 -0.239 -0.239) 0.415 2.183 ( 0.131 0.131 0.131) 0.226 2.183 ( 0.131 0.131 0.131) 0.226 2.249 ( 0.377 0.377 0.377) 0.653 2.249 ( 0.377 0.377 0.377) 0.653 2.281 ( 1.008 1.008 1.008) 1.746 2.281 ( 1.008 1.008 1.008) 1.746 2.282 ( 0.987 0.987 0.987) 1.710 2.305 ( -0.927 -0.927 -0.927) 1.606 2.353 ( -0.489 -0.489 -0.489) 0.847 2.353 ( -0.489 -0.489 -0.489) 0.847 2.368 ( 0.676 0.676 0.676) 1.171 2.403 ( 0.354 0.354 0.354) 0.614 2.429 ( 0.338 0.338 0.338) 0.585 2.429 ( 0.338 0.338 0.338) 0.585 2.463 ( -0.382 -0.382 -0.382) 0.662 2.516 ( 0.813 0.813 0.813) 1.407 2.516 ( 0.813 0.813 0.813) 1.407 2.548 ( 0.085 0.085 0.085) 0.148 2.557 ( 0.192 0.192 0.192) 0.333 2.557 ( 0.192 0.192 0.192) 0.333 2.590 ( 1.254 1.254 1.254) 2.173 2.590 ( 1.254 1.254 1.254) 2.173 2.612 ( 0.779 0.779 0.779) 1.350 2.673 ( 0.871 0.871 0.871) 1.509 2.673 ( 0.871 0.871 0.871) 1.509 2.706 ( -2.626 -2.626 -2.626) 4.548 2.742 ( 3.674 3.674 3.674) 6.364 2.751 ( -1.959 -1.959 -1.959) 3.393 2.751 ( -1.959 -1.959 -1.959) 3.393 2.982 ( -2.005 -2.005 -2.005) 3.473 2.982 ( -2.005 -2.005 -2.005) 3.473 3.124 ( -1.085 -1.085 -1.085) 1.880 3.194 ( -5.460 -5.460 -5.460) 9.456 3.234 ( 0.391 0.391 0.391) 0.678 3.234 ( 0.391 0.391 0.391) 0.678 3.241 ( 1.687 1.687 1.687) 2.921 3.253 ( 0.896 0.896 0.896) 1.553 3.253 ( 0.896 0.896 0.896) 1.553 3.305 ( -1.048 -1.048 -1.048) 1.814 3.305 ( -1.048 -1.048 -1.048) 1.814 3.339 ( -1.422 -1.422 -1.422) 2.463 3.351 ( -0.438 -0.438 -0.438) 0.758 3.351 ( -0.438 -0.438 -0.438) 0.758 3.378 ( -0.598 -0.598 -0.598) 1.035 3.378 ( -0.598 -0.598 -0.598) 1.035 3.421 ( -0.059 -0.059 -0.059) 0.102 3.448 ( -0.279 -0.279 -0.279) 0.484 3.448 ( -0.279 -0.279 -0.279) 0.484 3.516 ( 2.737 2.737 2.737) 4.741 3.560 ( -0.137 -0.137 -0.137) 0.237 3.560 ( -0.137 -0.137 -0.137) 0.237 3.573 ( -0.418 -0.418 -0.418) 0.725 3.648 ( -0.005 -0.005 -0.005) 0.009 3.648 ( -0.005 -0.005 -0.005) 0.009 3.670 ( -1.119 -1.119 -1.119) 1.938 3.674 ( -0.088 -0.088 -0.088) 0.153 3.674 ( -0.088 -0.088 -0.088) 0.153 3.696 ( -0.061 -0.061 -0.061) 0.105 3.696 ( -0.061 -0.061 -0.061) 0.105 3.707 ( -0.410 -0.410 -0.410) 0.710 3.724 ( 0.284 0.284 0.284) 0.491 3.724 ( 0.284 0.284 0.284) 0.491 3.732 ( -0.153 -0.153 -0.153) 0.265 3.732 ( -0.153 -0.153 -0.153) 0.265 3.741 ( -0.275 -0.275 -0.275) 0.476 3.751 ( 0.221 0.221 0.221) 0.382 3.751 ( 0.221 0.221 0.221) 0.382 3.806 ( -1.029 -1.029 -1.029) 1.783 3.885 ( 1.005 1.005 1.005) 1.740 3.951 ( 0.528 0.528 0.528) 0.914 3.951 ( 0.528 0.528 0.528) 0.914 3.951 ( 0.450 0.450 0.450) 0.780 3.999 ( 0.874 0.874 0.874) 1.514 3.999 ( 0.874 0.874 0.874) 1.514 4.045 ( -1.096 -1.096 -1.096) 1.898 4.099 ( -0.420 -0.420 -0.420) 0.727 4.264 ( 1.075 1.075 1.075) 1.861 4.264 ( 1.075 1.075 1.075) 1.861 4.286 ( 0.216 0.216 0.216) 0.374 4.323 ( 0.290 0.290 0.290) 0.503 4.566 ( 0.961 0.961 0.961) 1.665 4.658 ( 2.254 2.254 2.254) 3.903 4.686 ( 1.465 1.465 1.465) 2.538 4.686 ( 1.465 1.465 1.465) 2.538 4.792 ( 0.406 0.406 0.406) 0.704 4.792 ( 0.406 0.406 0.406) 0.704 4.858 ( 0.134 0.134 0.134) 0.232 5.104 ( -5.440 -5.440 -5.440) 9.422 6.887 ( 1.027 1.027 1.027) 1.778 6.887 ( 1.027 1.027 1.027) 1.778 6.888 ( 0.973 0.973 0.973) 1.685 7.039 ( -3.033 -3.033 -3.033) 5.253 8.552 ( 0.551 0.551 0.551) 0.955 8.552 ( 0.551 0.551 0.551) 0.955 8.564 ( 0.124 0.124 0.124) 0.215 8.585 ( -0.223 -0.223 -0.223) 0.386 8.601 ( 0.071 0.071 0.071) 0.123 8.611 ( -0.322 -0.322 -0.322) 0.557 8.611 ( -0.322 -0.322 -0.322) 0.557 8.615 ( -0.299 -0.299 -0.299) 0.519 9.093 ( -0.329 -0.329 -0.329) 0.570 9.093 ( -0.329 -0.329 -0.329) 0.570 9.158 ( -0.015 -0.015 -0.015) 0.026 9.158 ( -0.015 -0.015 -0.015) 0.026 9.248 ( 2.651 2.651 2.651) 4.592 9.293 ( -0.927 -0.927 -0.927) 1.606 9.293 ( -0.927 -0.927 -0.927) 1.606 9.386 ( -0.734 -0.734 -0.734) 1.271 9.855 ( 0.073 0.073 0.073) 0.127 9.855 ( 0.073 0.073 0.073) 0.127 9.933 ( 0.583 0.583 0.583) 1.009 9.933 ( 0.583 0.583 0.583) 1.009 9.994 ( 3.208 3.208 3.208) 5.556 10.110 ( -1.874 -1.874 -1.874) 3.246 10.110 ( -1.874 -1.874 -1.874) 3.246 10.194 ( -1.379 -1.379 -1.379) 2.389 10.556 ( 0.562 0.562 0.562) 0.973 10.556 ( 0.562 0.562 0.562) 0.973 10.567 ( 0.306 0.306 0.306) 0.529 10.593 ( -0.098 -0.098 -0.098) 0.170 10.594 ( 0.410 0.410 0.410) 0.710 10.594 ( 0.410 0.410 0.410) 0.710 10.605 ( 0.170 0.170 0.170) 0.295 10.605 ( 0.170 0.170 0.170) 0.295 10.705 ( 1.528 1.528 1.528) 2.647 10.705 ( 1.528 1.528 1.528) 2.647 10.731 ( -0.331 -0.331 -0.331) 0.574 10.778 ( -1.283 -1.283 -1.283) 2.223 10.795 ( -0.832 -0.832 -0.832) 1.441 10.795 ( -0.832 -0.832 -0.832) 1.441 10.810 ( -0.645 -0.645 -0.645) 1.118 10.810 ( -0.645 -0.645 -0.645) 1.118 14.317 ( 0.015 0.015 0.015) 0.025 14.317 ( 0.015 0.015 0.015) 0.025 14.317 ( 0.015 0.015 0.015) 0.025 14.318 ( -0.021 -0.021 -0.021) 0.037 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -7.933 4.268 5.368) 10.487 0.722 ( 7.933 4.268 5.368) 10.487 0.754 ( -8.642 5.132 4.190) 10.889 0.754 ( 8.642 5.132 4.190) 10.889 0.899 ( -1.978 -0.579 -0.057) 2.062 0.899 ( 1.978 -0.579 -0.057) 2.062 0.930 ( -1.460 0.784 -1.492) 2.230 0.930 ( 1.460 0.784 -1.492) 2.230 0.941 ( -0.862 -1.807 -0.546) 2.075 0.941 ( 0.862 -1.807 -0.546) 2.075 0.973 ( -1.043 -1.423 -1.626) 2.399 0.973 ( 1.043 -1.423 -1.626) 2.399 0.990 ( -2.860 0.532 2.026) 3.545 0.990 ( 2.860 0.532 2.026) 3.545 1.033 ( -4.525 -0.137 -0.679) 4.578 1.033 ( 4.525 -0.137 -0.679) 4.578 1.049 ( -1.340 0.731 0.871) 1.757 1.049 ( 1.340 0.731 0.871) 1.757 1.113 ( -3.065 0.076 -1.552) 3.437 1.113 ( 3.065 0.076 -1.552) 3.437 1.141 ( -0.996 -1.070 -0.587) 1.576 1.141 ( 0.996 -1.070 -0.587) 1.576 1.170 ( -0.225 -0.401 0.309) 0.554 1.170 ( 0.225 -0.401 0.309) 0.554 1.209 ( -2.250 -1.259 -2.956) 3.923 1.209 ( 2.250 -1.259 -2.956) 3.923 1.226 ( -3.413 -0.230 0.971) 3.556 1.226 ( 3.413 -0.230 0.971) 3.556 1.282 ( -1.021 -3.069 -2.479) 4.075 1.282 ( 1.021 -3.069 -2.479) 4.075 1.297 ( -0.492 -2.273 -1.959) 3.041 1.297 ( 0.492 -2.273 -1.959) 3.041 1.336 ( -2.440 0.904 -0.849) 2.737 1.336 ( 2.440 0.904 -0.849) 2.737 1.370 ( -0.951 -0.775 -1.260) 1.759 1.370 ( 0.951 -0.775 -1.260) 1.759 1.438 ( -0.546 -0.704 1.339) 1.609 1.438 ( 0.546 -0.704 1.339) 1.609 1.446 ( -1.600 -0.584 -1.185) 2.075 1.446 ( 1.600 -0.584 -1.185) 2.075 1.488 ( -1.876 0.335 0.437) 1.955 1.488 ( 1.876 0.335 0.437) 1.955 1.502 ( -3.265 0.712 1.252) 3.568 1.502 ( 3.265 0.712 1.252) 3.568 1.549 ( -1.402 -0.031 -0.495) 1.487 1.549 ( 1.402 -0.031 -0.495) 1.487 1.570 ( -1.202 -0.782 1.291) 1.930 1.570 ( 1.202 -0.782 1.291) 1.930 1.637 ( -2.530 0.972 -0.314) 2.728 1.637 ( 2.530 0.972 -0.314) 2.728 1.662 ( -2.446 0.711 -0.123) 2.550 1.662 ( 2.446 0.711 -0.123) 2.550 1.703 ( -1.485 -1.256 0.182) 1.954 1.703 ( 1.485 -1.256 0.182) 1.954 1.741 ( -1.082 -1.269 -3.166) 3.578 1.741 ( 1.082 -1.269 -3.166) 3.578 1.790 ( -1.018 0.390 1.924) 2.212 1.790 ( 1.018 0.390 1.924) 2.212 1.812 ( -0.938 0.812 0.307) 1.278 1.812 ( 0.938 0.812 0.307) 1.278 1.833 ( -1.583 0.944 0.137) 1.848 1.833 ( 1.583 0.944 0.137) 1.848 1.877 ( -0.529 0.330 -0.005) 0.623 1.877 ( 0.529 0.330 -0.005) 0.623 1.898 ( -2.217 -1.348 -0.452) 2.634 1.898 ( 2.217 -1.348 -0.452) 2.634 1.917 ( -0.704 0.396 -0.501) 0.950 1.917 ( 0.704 0.396 -0.501) 0.950 1.940 ( -1.352 -1.444 0.090) 1.980 1.940 ( 1.352 -1.444 0.090) 1.980 1.975 ( -0.288 -1.860 -2.024) 2.763 1.975 ( 0.288 -1.860 -2.024) 2.763 2.022 ( -2.362 2.427 0.827) 3.486 2.022 ( 2.362 2.427 0.827) 3.486 2.054 ( -2.610 -1.630 0.439) 3.108 2.054 ( 2.610 -1.630 0.439) 3.108 2.121 ( -2.216 1.570 2.363) 3.600 2.121 ( 2.216 1.570 2.363) 3.600 2.160 ( -0.810 3.115 -0.353) 3.238 2.160 ( 0.810 3.115 -0.353) 3.238 2.192 ( -1.002 -0.349 1.110) 1.535 2.192 ( 1.002 -0.349 1.110) 1.535 2.251 ( -2.144 0.274 1.140) 2.444 2.251 ( 2.144 0.274 1.140) 2.444 2.281 ( -1.614 0.558 -0.191) 1.718 2.281 ( 1.614 0.558 -0.191) 1.718 2.310 ( -1.313 1.819 0.769) 2.372 2.310 ( 1.313 1.819 0.769) 2.372 2.335 ( -1.397 0.357 1.020) 1.766 2.335 ( 1.397 0.357 1.020) 1.766 2.386 ( -1.340 1.795 0.208) 2.250 2.386 ( 1.340 1.795 0.208) 2.250 2.411 ( -0.784 0.101 1.330) 1.547 2.411 ( 0.784 0.101 1.330) 1.547 2.507 ( -2.977 0.465 -0.396) 3.039 2.507 ( 2.977 0.465 -0.396) 3.039 2.541 ( -0.085 -1.785 0.614) 1.889 2.541 ( 0.085 -1.785 0.614) 1.889 2.578 ( -1.659 0.715 0.089) 1.809 2.578 ( 1.659 0.715 0.089) 1.809 2.618 ( -3.430 -1.563 -0.167) 3.773 2.618 ( 3.430 -1.563 -0.167) 3.773 2.636 ( -2.367 -0.227 -1.222) 2.673 2.636 ( 2.367 -0.227 -1.222) 2.673 2.684 ( -2.931 0.003 -1.434) 3.263 2.684 ( 2.931 0.003 -1.434) 3.263 2.718 ( -1.716 -1.417 -0.686) 2.329 2.718 ( 1.716 -1.417 -0.686) 2.329 2.850 ( -6.531 2.625 2.354) 7.422 2.850 ( 6.531 2.625 2.354) 7.422 3.046 ( -5.789 -4.039 -2.639) 7.536 3.046 ( 5.789 -4.039 -2.639) 7.536 3.174 ( -3.916 -1.722 -3.065) 5.263 3.174 ( 3.916 -1.722 -3.065) 5.263 3.249 ( -0.871 -0.485 -0.329) 1.050 3.249 ( 0.871 -0.485 -0.329) 1.050 3.271 ( -0.696 -0.364 -0.507) 0.935 3.271 ( 0.696 -0.364 -0.507) 0.935 3.293 ( -0.895 0.476 2.221) 2.441 3.293 ( 0.895 0.476 2.221) 2.441 3.342 ( -1.237 -0.150 0.749) 1.454 3.342 ( 1.237 -0.150 0.749) 1.454 3.360 ( -1.684 1.767 -0.384) 2.471 3.360 ( 1.684 1.767 -0.384) 2.471 3.390 ( -0.981 0.245 -1.039) 1.450 3.390 ( 0.981 0.245 -1.039) 1.450 3.459 ( -0.534 -1.554 -0.271) 1.665 3.459 ( 0.534 -1.554 -0.271) 1.665 3.532 ( -0.289 1.729 1.585) 2.363 3.532 ( 0.289 1.729 1.585) 2.363 3.593 ( -3.436 1.774 1.410) 4.116 3.593 ( 3.436 1.774 1.410) 4.116 3.626 ( -2.489 -1.507 -0.952) 3.061 3.626 ( 2.489 -1.507 -0.952) 3.061 3.668 ( -0.656 0.127 -0.577) 0.882 3.668 ( 0.656 0.127 -0.577) 0.882 3.684 ( -0.734 -0.761 -0.170) 1.071 3.684 ( 0.734 -0.761 -0.170) 1.071 3.694 ( -0.317 -0.523 -0.339) 0.699 3.694 ( 0.317 -0.523 -0.339) 0.699 3.725 ( -0.234 0.277 0.121) 0.382 3.725 ( 0.234 0.277 0.121) 0.382 3.729 ( -0.212 0.368 -0.197) 0.468 3.729 ( 0.212 0.368 -0.197) 0.468 3.746 ( -0.360 -0.469 0.292) 0.659 3.746 ( 0.360 -0.469 0.292) 0.659 3.779 ( -1.691 -0.312 -0.681) 1.850 3.779 ( 1.691 -0.312 -0.681) 1.850 3.918 ( -1.751 1.405 0.390) 2.278 3.918 ( 1.751 1.405 0.390) 2.278 3.968 ( -0.860 -1.152 0.327) 1.474 3.968 ( 0.860 -1.152 0.327) 1.474 4.013 ( -1.290 1.173 0.607) 1.846 4.013 ( 1.290 1.173 0.607) 1.846 4.057 ( -2.928 0.849 1.220) 3.283 4.057 ( 2.928 0.849 1.220) 3.283 4.272 ( -0.646 0.362 0.159) 0.757 4.272 ( 0.646 0.362 0.159) 0.757 4.315 ( -1.358 -0.642 -0.667) 1.644 4.315 ( 1.358 -0.642 -0.667) 1.644 4.624 ( -4.123 -0.767 -0.714) 4.254 4.624 ( 4.123 -0.767 -0.714) 4.254 4.701 ( -1.307 -2.336 -2.643) 3.762 4.701 ( 1.307 -2.336 -2.643) 3.762 4.803 ( -2.028 4.658 5.043) 7.158 4.803 ( 2.028 4.658 5.043) 7.158 4.955 ( -8.391 -1.228 -1.339) 8.586 4.955 ( 8.391 -1.228 -1.339) 8.586 6.888 ( -0.032 1.313 1.308) 1.853 6.888 ( 0.032 1.313 1.308) 1.853 6.962 ( -4.176 -1.532 -1.526) 4.703 6.962 ( 4.176 -1.532 -1.526) 4.703 8.560 ( -0.194 0.497 0.645) 0.837 8.560 ( 0.194 0.497 0.645) 0.837 8.572 ( -0.881 0.323 0.151) 0.950 8.572 ( 0.881 0.323 0.151) 0.950 8.604 ( -0.311 -0.296 -0.225) 0.485 8.604 ( 0.311 -0.296 -0.225) 0.485 8.609 ( -0.177 -0.335 -0.391) 0.544 8.609 ( 0.177 -0.335 -0.391) 0.544 9.093 ( -0.078 -0.670 -0.331) 0.752 9.093 ( 0.078 -0.670 -0.331) 0.752 9.152 ( -0.609 -2.572 -3.013) 4.009 9.152 ( 0.609 -2.572 -3.013) 4.009 9.275 ( -0.812 2.800 2.888) 4.103 9.275 ( 0.812 2.800 2.888) 4.103 9.337 ( -3.540 1.034 1.043) 3.832 9.337 ( 3.540 1.034 1.043) 3.832 9.860 ( -0.086 -0.211 0.206) 0.307 9.860 ( 0.086 -0.211 0.206) 0.307 9.939 ( -0.966 -1.992 -2.990) 3.721 9.939 ( 0.966 -1.992 -2.990) 3.721 10.052 ( -2.745 1.582 2.618) 4.110 10.052 ( 2.745 1.582 2.618) 4.110 10.135 ( -3.308 -0.172 -0.624) 3.371 10.135 ( 3.308 -0.172 -0.624) 3.371 10.563 ( -0.158 0.532 0.637) 0.845 10.563 ( 0.158 0.532 0.637) 0.845 10.577 ( -0.731 0.716 0.509) 1.143 10.577 ( 0.731 0.716 0.509) 1.143 10.604 ( -0.258 0.225 0.318) 0.467 10.604 ( 0.258 0.225 0.318) 0.467 10.614 ( -0.634 -0.782 -0.746) 1.253 10.614 ( 0.634 -0.782 -0.746) 1.253 10.721 ( -0.475 0.779 0.951) 1.318 10.721 ( 0.475 0.779 0.951) 1.318 10.747 ( -1.273 -0.512 -0.849) 1.613 10.747 ( 1.273 -0.512 -0.849) 1.613 10.775 ( -0.377 -0.047 0.178) 0.420 10.775 ( 0.377 -0.047 0.178) 0.420 10.806 ( -0.096 -0.984 -1.062) 1.451 10.806 ( 0.096 -0.984 -1.062) 1.451 14.317 ( -0.001 0.021 0.020) 0.029 14.317 ( 0.001 0.021 0.020) 0.029 14.318 ( -0.039 -0.008 -0.008) 0.041 14.318 ( 0.039 -0.008 -0.008) 0.041 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -2.243 -3.070 2.659) 4.640 0.822 ( 1.790 -2.995 2.659) 4.387 0.822 ( -1.790 2.995 2.659) 4.387 0.822 ( 2.243 3.070 2.659) 4.640 0.868 ( -1.586 -1.501 -0.389) 2.218 0.868 ( -0.774 -1.332 -0.389) 1.588 0.868 ( 0.774 1.332 -0.389) 1.588 0.868 ( 1.586 1.501 -0.389) 2.218 0.955 ( -1.043 -1.361 0.353) 1.750 0.955 ( 0.948 -1.343 0.353) 1.681 0.955 ( -0.948 1.343 0.353) 1.681 0.955 ( 1.043 1.361 0.353) 1.750 1.017 ( -1.564 -1.416 1.728) 2.727 1.017 ( 0.556 -1.213 1.728) 2.183 1.017 ( -0.556 1.213 1.728) 2.183 1.017 ( 1.564 1.416 1.728) 2.727 1.087 ( -1.124 -2.316 -2.160) 3.361 1.087 ( 0.985 -2.300 -2.160) 3.306 1.087 ( -0.985 2.300 -2.160) 3.306 1.087 ( 1.124 2.316 -2.160) 3.361 1.143 ( -2.227 -1.567 1.802) 3.265 1.143 ( 1.677 -1.385 1.802) 2.824 1.143 ( -1.677 1.385 1.802) 2.824 1.143 ( 2.227 1.567 1.802) 3.265 1.203 ( -2.690 -0.890 -1.554) 3.231 1.203 ( -2.111 -0.312 -1.554) 2.639 1.203 ( 2.111 0.312 -1.554) 2.639 1.203 ( 2.690 0.890 -1.554) 3.231 1.261 ( -1.630 -2.545 -3.121) 4.344 1.261 ( 1.563 -2.534 -3.121) 4.313 1.261 ( -1.563 2.534 -3.121) 4.313 1.261 ( 1.630 2.545 -3.121) 4.344 1.365 ( -2.270 -0.840 0.235) 2.432 1.365 ( -1.541 0.103 0.235) 1.562 1.365 ( 1.541 -0.103 0.235) 1.562 1.365 ( 2.270 0.840 0.235) 2.432 1.419 ( -3.198 -1.110 -0.834) 3.487 1.419 ( -3.138 1.066 -0.834) 3.417 1.419 ( 3.138 -1.066 -0.834) 3.417 1.419 ( 3.198 1.110 -0.834) 3.487 1.510 ( -1.561 -1.576 0.494) 2.273 1.510 ( 1.479 -1.556 0.494) 2.203 1.510 ( -1.479 1.556 0.494) 2.203 1.510 ( 1.561 1.576 0.494) 2.273 1.572 ( -1.750 -1.276 0.625) 2.254 1.572 ( -1.261 -1.123 0.625) 1.800 1.572 ( 1.261 1.123 0.625) 1.800 1.572 ( 1.750 1.276 0.625) 2.254 1.652 ( -1.616 -2.238 -0.905) 2.905 1.652 ( 0.143 -2.088 -0.905) 2.280 1.652 ( -0.143 2.088 -0.905) 2.280 1.652 ( 1.616 2.238 -0.905) 2.905 1.697 ( -1.320 -1.977 -1.187) 2.657 1.697 ( 1.305 -1.974 -1.187) 2.647 1.697 ( -1.305 1.974 -1.187) 2.647 1.697 ( 1.320 1.977 -1.187) 2.657 1.806 ( -0.678 -1.698 0.874) 2.027 1.806 ( 0.671 -1.697 0.874) 2.024 1.806 ( -0.671 1.697 0.874) 2.024 1.806 ( 0.678 1.698 0.874) 2.027 1.860 ( -1.396 -1.237 -0.408) 1.909 1.860 ( 1.395 -1.236 -0.408) 1.908 1.860 ( -1.395 1.236 -0.408) 1.908 1.860 ( 1.396 1.237 -0.408) 1.909 1.899 ( -0.765 -1.429 -1.682) 2.336 1.899 ( -0.179 -1.380 -1.682) 2.183 1.899 ( 0.179 1.380 -1.682) 2.183 1.899 ( 0.765 1.429 -1.682) 2.336 1.939 ( -0.563 -1.670 -2.870) 3.368 1.939 ( 0.498 -1.665 -2.870) 3.355 1.939 ( -0.498 1.665 -2.870) 3.355 1.939 ( 0.563 1.670 -2.870) 3.368 2.052 ( -0.948 -0.593 3.727) 3.891 2.052 ( -0.552 -0.450 3.727) 3.794 2.052 ( 0.552 0.450 3.727) 3.794 2.052 ( 0.948 0.593 3.727) 3.891 2.151 ( -0.804 -1.980 2.780) 3.507 2.151 ( -0.183 -1.941 2.780) 3.396 2.151 ( 0.183 1.941 2.780) 3.396 2.151 ( 0.804 1.980 2.780) 3.507 2.240 ( -2.153 -2.681 -1.102) 3.611 2.240 ( 0.694 -2.480 -1.102) 2.801 2.240 ( -0.694 2.480 -1.102) 2.801 2.240 ( 2.153 2.681 -1.102) 3.611 2.307 ( -2.015 -2.874 2.134) 4.108 2.307 ( 1.947 -2.863 2.134) 4.067 2.307 ( -1.947 2.863 2.134) 4.067 2.307 ( 2.015 2.874 2.134) 4.108 2.361 ( -1.165 -2.075 1.463) 2.793 2.361 ( -0.091 -1.992 1.463) 2.473 2.361 ( 0.091 1.992 1.463) 2.473 2.361 ( 1.165 2.075 1.463) 2.793 2.465 ( -3.511 -3.560 0.140) 5.002 2.465 ( 3.502 -3.558 0.140) 4.994 2.465 ( -3.502 3.558 0.140) 4.994 2.465 ( 3.511 3.560 0.140) 5.002 2.562 ( -1.702 -3.022 -2.423) 4.231 2.562 ( 0.025 -2.900 -2.423) 3.779 2.562 ( -0.025 2.900 -2.423) 3.779 2.562 ( 1.702 3.022 -2.423) 4.231 2.620 ( -1.433 -1.519 -0.564) 2.164 2.620 ( -0.201 -1.343 -0.564) 1.471 2.620 ( 0.201 1.343 -0.564) 1.471 2.620 ( 1.433 1.519 -0.564) 2.164 2.690 ( -1.575 -1.134 0.071) 1.942 2.690 ( -0.305 -0.831 0.071) 0.888 2.690 ( 0.305 0.831 0.071) 0.888 2.690 ( 1.575 1.134 0.071) 1.942 2.935 ( -5.865 -5.421 1.904) 8.210 2.935 ( 4.590 -5.104 1.904) 7.124 2.935 ( -4.590 5.104 1.904) 7.124 2.935 ( 5.865 5.421 1.904) 8.210 3.187 ( -3.090 -2.638 -5.086) 6.510 3.187 ( 2.218 -2.408 -5.086) 6.049 3.187 ( -2.218 2.408 -5.086) 6.049 3.187 ( 3.090 2.638 -5.086) 6.510 3.297 ( -1.081 -0.485 2.199) 2.498 3.297 ( -0.817 -0.332 2.199) 2.369 3.297 ( 0.817 0.332 2.199) 2.369 3.297 ( 1.081 0.485 2.199) 2.498 3.358 ( -0.211 -1.517 0.582) 1.638 3.358 ( -0.095 -1.514 0.582) 1.625 3.358 ( 0.095 1.514 0.582) 1.625 3.358 ( 0.211 1.517 0.582) 1.638 3.419 ( -3.144 -2.070 -0.071) 3.764 3.419 ( 2.206 -1.740 -0.071) 2.811 3.419 ( -2.206 1.740 -0.071) 2.811 3.419 ( 3.144 2.070 -0.071) 3.764 3.583 ( -2.670 -2.505 -0.105) 3.663 3.583 ( 2.146 -2.376 -0.105) 3.203 3.583 ( -2.146 2.376 -0.105) 3.203 3.583 ( 2.670 2.505 -0.105) 3.663 3.638 ( -2.150 -2.371 0.899) 3.325 3.638 ( 1.697 -2.277 0.899) 2.979 3.638 ( -1.697 2.277 0.899) 2.979 3.638 ( 2.150 2.371 0.899) 3.325 3.682 ( -0.274 -0.618 -0.668) 0.951 3.682 ( -0.040 -0.603 -0.668) 0.901 3.682 ( 0.040 0.603 -0.668) 0.901 3.682 ( 0.274 0.618 -0.668) 0.951 3.729 ( -0.096 -0.152 -0.082) 0.197 3.729 ( 0.076 -0.149 -0.082) 0.186 3.729 ( -0.076 0.149 -0.082) 0.186 3.729 ( 0.096 0.152 -0.082) 0.197 3.760 ( -0.887 -1.234 0.121) 1.525 3.760 ( 0.760 -1.213 0.121) 1.436 3.760 ( -0.760 1.213 0.121) 1.436 3.760 ( 0.887 1.234 0.121) 1.525 3.945 ( -1.798 -1.173 0.237) 2.160 3.945 ( 1.324 -1.003 0.237) 1.678 3.945 ( -1.324 1.003 0.237) 1.678 3.945 ( 1.798 1.173 0.237) 2.160 4.048 ( -1.784 -1.593 1.687) 2.926 4.048 ( 1.033 -1.417 1.687) 2.433 4.048 ( -1.033 1.417 1.687) 2.433 4.048 ( 1.784 1.593 1.687) 2.926 4.292 ( -1.486 -1.419 -1.296) 2.429 4.292 ( 1.484 -1.419 -1.296) 2.428 4.292 ( -1.484 1.419 -1.296) 2.428 4.292 ( 1.486 1.419 -1.296) 2.429 4.643 ( -2.327 -2.395 -3.165) 4.601 4.643 ( 2.040 -2.328 -3.165) 4.427 4.643 ( -2.040 2.328 -3.165) 4.427 4.643 ( 2.327 2.395 -3.165) 4.601 4.901 ( -3.973 -4.098 3.136) 6.512 4.901 ( 3.717 -4.037 3.136) 6.321 4.901 ( -3.717 4.037 3.136) 6.321 4.901 ( 3.973 4.098 3.136) 6.512 6.924 ( -2.022 -2.018 -0.215) 2.865 6.924 ( 2.022 -2.018 -0.215) 2.865 6.924 ( -2.022 2.018 -0.215) 2.865 6.924 ( 2.022 2.018 -0.215) 2.865 8.571 ( -0.347 -0.469 0.530) 0.788 8.571 ( 0.321 -0.465 0.530) 0.775 8.571 ( -0.321 0.465 0.530) 0.775 8.571 ( 0.347 0.469 0.530) 0.788 8.603 ( -0.154 -0.208 -0.380) 0.460 8.603 ( 0.154 -0.208 -0.380) 0.460 8.603 ( -0.154 0.208 -0.380) 0.460 8.603 ( 0.154 0.208 -0.380) 0.460 9.104 ( -0.817 -1.594 -2.149) 2.798 9.104 ( -0.383 -1.553 -2.149) 2.679 9.104 ( 0.383 1.553 -2.149) 2.679 9.104 ( 0.817 1.594 -2.149) 2.798 9.329 ( -1.842 -1.853 3.004) 3.981 9.329 ( 1.752 -1.831 3.004) 3.930 9.329 ( -1.752 1.831 3.004) 3.930 9.329 ( 1.842 1.853 3.004) 3.981 9.884 ( -1.249 -2.283 -2.253) 3.442 9.884 ( -0.391 -2.205 -2.253) 3.176 9.884 ( 0.391 2.205 -2.253) 3.176 9.884 ( 1.249 2.283 -2.253) 3.442 10.103 ( -2.242 -2.604 1.497) 3.749 10.103 ( 1.951 -2.545 1.497) 3.539 10.103 ( -1.951 2.545 1.497) 3.539 10.103 ( 2.242 2.604 1.497) 3.749 10.578 ( -0.491 -0.659 -0.004) 0.822 10.578 ( 0.376 -0.640 -0.004) 0.743 10.578 ( -0.376 0.640 -0.004) 0.743 10.578 ( 0.491 0.659 -0.004) 0.822 10.609 ( -0.196 -0.362 0.236) 0.474 10.609 ( 0.196 -0.362 0.236) 0.474 10.609 ( -0.196 0.362 0.236) 0.474 10.609 ( 0.196 0.362 0.236) 0.474 10.733 ( -0.588 -0.841 -0.367) 1.089 10.733 ( 0.553 -0.835 -0.367) 1.067 10.733 ( -0.553 0.835 -0.367) 1.067 10.733 ( 0.588 0.841 -0.367) 1.089 10.785 ( -0.709 -0.982 -0.152) 1.221 10.785 ( 0.224 -0.923 -0.152) 0.962 10.785 ( -0.224 0.923 -0.152) 0.962 10.785 ( 0.709 0.982 -0.152) 1.221 14.317 ( -0.021 -0.020 0.006) 0.030 14.317 ( 0.020 -0.020 0.006) 0.029 14.317 ( -0.020 0.020 0.006) 0.029 14.317 ( 0.021 0.020 0.006) 0.030 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.202 ( 0.000 0.000 0.000) 0.000 1.202 ( 0.000 0.000 0.000) 0.000 1.202 ( 0.000 0.000 0.000) 0.000 1.202 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.527 ( -0.000 -0.000 -0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.688 ( -0.000 -0.000 -0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.830 ( -0.000 -0.000 -0.000) 0.000 1.830 ( -0.000 -0.000 -0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.212 ( -0.000 -0.000 -0.000) 0.000 2.212 ( -0.000 -0.000 -0.000) 0.000 2.212 ( -0.000 -0.000 -0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.465 ( -0.000 -0.000 -0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.111 ( -0.000 -0.000 -0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.325 ( 0.000 0.000 0.000) 0.000 3.325 ( 0.000 0.000 0.000) 0.000 3.325 ( 0.000 0.000 0.000) 0.000 3.325 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.762 ( -0.000 -0.000 -0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 6.921 ( 0.000 0.000 0.000) 0.000 6.921 ( 0.000 0.000 0.000) 0.000 6.921 ( 0.000 0.000 0.000) 0.000 6.921 ( 0.000 0.000 0.000) 0.000 8.580 ( 0.000 0.000 0.000) 0.000 8.580 ( 0.000 0.000 0.000) 0.000 8.580 ( 0.000 0.000 0.000) 0.000 8.580 ( 0.000 0.000 0.000) 0.000 8.596 ( -0.000 -0.000 -0.000) 0.000 8.596 ( 0.000 0.000 0.000) 0.000 8.596 ( 0.000 0.000 0.000) 0.000 8.596 ( 0.000 0.000 0.000) 0.000 9.079 ( 0.000 0.000 0.000) 0.000 9.079 ( 0.000 0.000 0.000) 0.000 9.079 ( 0.000 0.000 0.000) 0.000 9.079 ( 0.000 0.000 0.000) 0.000 9.365 ( 0.000 0.000 0.000) 0.000 9.365 ( 0.000 0.000 0.000) 0.000 9.365 ( 0.000 0.000 0.000) 0.000 9.365 ( 0.000 0.000 0.000) 0.000 9.856 ( 0.000 0.000 0.000) 0.000 9.856 ( 0.000 0.000 0.000) 0.000 9.856 ( 0.000 0.000 0.000) 0.000 9.856 ( 0.000 0.000 0.000) 0.000 10.120 ( 0.000 0.000 0.000) 0.000 10.120 ( 0.000 0.000 0.000) 0.000 10.120 ( 0.000 0.000 0.000) 0.000 10.120 ( 0.000 0.000 0.000) 0.000 10.579 ( 0.000 0.000 0.000) 0.000 10.579 ( 0.000 0.000 0.000) 0.000 10.579 ( 0.000 0.000 0.000) 0.000 10.579 ( 0.000 0.000 0.000) 0.000 10.613 ( 0.000 0.000 0.000) 0.000 10.613 ( 0.000 0.000 0.000) 0.000 10.613 ( 0.000 0.000 0.000) 0.000 10.613 ( 0.000 0.000 0.000) 0.000 10.725 ( 0.000 0.000 0.000) 0.000 10.725 ( 0.000 0.000 0.000) 0.000 10.725 ( 0.000 0.000 0.000) 0.000 10.725 ( 0.000 0.000 0.000) 0.000 10.784 ( 0.000 0.000 0.000) 0.000 10.784 ( 0.000 0.000 0.000) 0.000 10.784 ( 0.000 0.000 0.000) 0.000 10.784 ( 0.000 0.000 0.000) 0.000 14.317 ( 0.000 0.000 0.000) 0.000 14.317 ( 0.000 0.000 0.000) 0.000 14.317 ( 0.000 0.000 0.000) 0.000 14.317 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 55.168 55.168 55.168 0.000 0.000 -0.000 3/13824 20.0 9.549 9.549 9.549 0.000 0.000 -0.000 3/13824 30.0 4.182 4.182 4.182 0.000 0.000 -0.000 3/13824 40.0 2.565 2.565 2.565 0.000 0.000 -0.000 3/13824 50.0 1.841 1.841 1.841 0.000 0.000 -0.000 3/13824 60.0 1.440 1.440 1.440 0.000 0.000 -0.000 3/13824 70.0 1.188 1.188 1.188 0.000 0.000 -0.000 3/13824 80.0 1.014 1.014 1.014 0.000 0.000 -0.000 3/13824 90.0 0.886 0.886 0.886 0.000 0.000 -0.000 3/13824 100.0 0.789 0.789 0.789 0.000 0.000 -0.000 3/13824 110.0 0.711 0.711 0.711 0.000 0.000 -0.000 3/13824 120.0 0.649 0.649 0.649 0.000 0.000 -0.000 3/13824 130.0 0.596 0.596 0.596 0.000 0.000 -0.000 3/13824 140.0 0.552 0.552 0.552 0.000 0.000 -0.000 3/13824 150.0 0.514 0.514 0.514 0.000 0.000 -0.000 3/13824 160.0 0.481 0.481 0.481 0.000 0.000 -0.000 3/13824 170.0 0.452 0.452 0.452 0.000 0.000 -0.000 3/13824 180.0 0.427 0.427 0.427 0.000 0.000 -0.000 3/13824 190.0 0.404 0.404 0.404 0.000 0.000 -0.000 3/13824 200.0 0.384 0.384 0.384 0.000 0.000 -0.000 3/13824 210.0 0.365 0.365 0.365 0.000 0.000 -0.000 3/13824 220.0 0.349 0.349 0.349 0.000 0.000 -0.000 3/13824 230.0 0.333 0.333 0.333 0.000 0.000 -0.000 3/13824 240.0 0.319 0.319 0.319 0.000 0.000 -0.000 3/13824 250.0 0.307 0.307 0.307 0.000 0.000 -0.000 3/13824 260.0 0.295 0.295 0.295 0.000 0.000 -0.000 3/13824 270.0 0.284 0.284 0.284 0.000 0.000 -0.000 3/13824 280.0 0.274 0.274 0.274 0.000 0.000 -0.000 3/13824 290.0 0.264 0.264 0.264 0.000 0.000 -0.000 3/13824 300.0 0.255 0.255 0.255 0.000 0.000 -0.000 3/13824 310.0 0.247 0.247 0.247 0.000 0.000 -0.000 3/13824 320.0 0.239 0.239 0.239 0.000 0.000 -0.000 3/13824 330.0 0.232 0.232 0.232 0.000 0.000 -0.000 3/13824 340.0 0.225 0.225 0.225 0.000 0.000 -0.000 3/13824 350.0 0.219 0.219 0.219 0.000 0.000 -0.000 3/13824 360.0 0.213 0.213 0.213 0.000 0.000 -0.000 3/13824 370.0 0.207 0.207 0.207 0.000 0.000 -0.000 3/13824 380.0 0.202 0.202 0.202 0.000 0.000 -0.000 3/13824 390.0 0.197 0.197 0.197 0.000 0.000 -0.000 3/13824 400.0 0.192 0.192 0.192 0.000 0.000 -0.000 3/13824 410.0 0.187 0.187 0.187 0.000 0.000 -0.000 3/13824 420.0 0.182 0.182 0.182 0.000 0.000 -0.000 3/13824 430.0 0.178 0.178 0.178 0.000 0.000 -0.000 3/13824 440.0 0.174 0.174 0.174 0.000 0.000 -0.000 3/13824 450.0 0.170 0.170 0.170 0.000 0.000 -0.000 3/13824 460.0 0.167 0.167 0.167 0.000 0.000 -0.000 3/13824 470.0 0.163 0.163 0.163 0.000 0.000 -0.000 3/13824 480.0 0.160 0.160 0.160 0.000 0.000 -0.000 3/13824 490.0 0.156 0.156 0.156 0.000 0.000 -0.000 3/13824 500.0 0.153 0.153 0.153 0.000 0.000 -0.000 3/13824 510.0 0.150 0.150 0.150 0.000 0.000 -0.000 3/13824 520.0 0.147 0.147 0.147 0.000 0.000 -0.000 3/13824 530.0 0.145 0.145 0.145 0.000 0.000 -0.000 3/13824 540.0 0.142 0.142 0.142 0.000 0.000 -0.000 3/13824 550.0 0.139 0.139 0.139 0.000 0.000 -0.000 3/13824 560.0 0.137 0.137 0.137 0.000 0.000 -0.000 3/13824 570.0 0.134 0.134 0.134 0.000 0.000 -0.000 3/13824 580.0 0.132 0.132 0.132 0.000 0.000 -0.000 3/13824 590.0 0.130 0.130 0.130 0.000 0.000 -0.000 3/13824 600.0 0.128 0.128 0.128 0.000 0.000 -0.000 3/13824 610.0 0.126 0.126 0.126 0.000 0.000 -0.000 3/13824 620.0 0.124 0.124 0.124 0.000 0.000 -0.000 3/13824 630.0 0.122 0.122 0.122 0.000 0.000 -0.000 3/13824 640.0 0.120 0.120 0.120 0.000 0.000 -0.000 3/13824 650.0 0.118 0.118 0.118 0.000 0.000 -0.000 3/13824 660.0 0.116 0.116 0.116 0.000 0.000 -0.000 3/13824 670.0 0.114 0.114 0.114 0.000 0.000 -0.000 3/13824 680.0 0.113 0.113 0.113 0.000 0.000 -0.000 3/13824 690.0 0.111 0.111 0.111 0.000 0.000 -0.000 3/13824 700.0 0.110 0.110 0.110 0.000 0.000 -0.000 3/13824 710.0 0.108 0.108 0.108 0.000 0.000 -0.000 3/13824 720.0 0.106 0.106 0.106 0.000 0.000 -0.000 3/13824 730.0 0.105 0.105 0.105 0.000 0.000 -0.000 3/13824 740.0 0.104 0.104 0.104 0.000 0.000 -0.000 3/13824 750.0 0.102 0.102 0.102 0.000 0.000 -0.000 3/13824 760.0 0.101 0.101 0.101 0.000 0.000 -0.000 3/13824 770.0 0.100 0.100 0.100 0.000 0.000 -0.000 3/13824 780.0 0.098 0.098 0.098 0.000 0.000 -0.000 3/13824 790.0 0.097 0.097 0.097 0.000 0.000 -0.000 3/13824 800.0 0.096 0.096 0.096 0.000 0.000 -0.000 3/13824 810.0 0.095 0.095 0.095 0.000 0.000 -0.000 3/13824 820.0 0.094 0.094 0.094 0.000 0.000 -0.000 3/13824 830.0 0.092 0.092 0.092 0.000 0.000 -0.000 3/13824 840.0 0.091 0.091 0.091 0.000 0.000 -0.000 3/13824 850.0 0.090 0.090 0.090 0.000 0.000 -0.000 3/13824 860.0 0.089 0.089 0.089 0.000 0.000 -0.000 3/13824 870.0 0.088 0.088 0.088 0.000 0.000 -0.000 3/13824 880.0 0.087 0.087 0.087 0.000 0.000 -0.000 3/13824 890.0 0.086 0.086 0.086 0.000 0.000 -0.000 3/13824 900.0 0.085 0.085 0.085 0.000 0.000 -0.000 3/13824 910.0 0.084 0.084 0.084 0.000 0.000 -0.000 3/13824 920.0 0.083 0.083 0.083 0.000 0.000 -0.000 3/13824 930.0 0.082 0.082 0.082 0.000 0.000 -0.000 3/13824 940.0 0.082 0.082 0.082 0.000 0.000 -0.000 3/13824 950.0 0.081 0.081 0.081 0.000 0.000 -0.000 3/13824 960.0 0.080 0.080 0.080 0.000 0.000 -0.000 3/13824 970.0 0.079 0.079 0.079 0.000 0.000 -0.000 3/13824 980.0 0.078 0.078 0.078 0.000 0.000 -0.000 3/13824 990.0 0.077 0.077 0.077 0.000 0.000 -0.000 3/13824 1000.0 0.077 0.077 0.077 0.000 0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:44:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|