----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:16:49]------------------------- 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 9.907730680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.907730680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.907730680000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *2 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 3 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 4 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 5 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 6 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 7 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 8 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 *9 Ta 0.72361436743233 0.72361436743233 0.72361436743233 180.948 10 Ta 0.77638563256767 0.27638563256767 0.22361436743233 180.948 11 Ta 0.22361436743233 0.72361436743233 0.77638563256767 180.948 12 Ta 0.27638563256767 0.22361436743233 0.77638563256767 180.948 13 Ta 0.77638563256767 0.22361436743233 0.72361436743233 180.948 14 Ta 0.27638563256767 0.27638563256767 0.27638563256767 180.948 15 Ta 0.72361436743233 0.77638563256767 0.22361436743233 180.948 16 Ta 0.22361436743233 0.77638563256767 0.27638563256767 180.948 *17 F 0.60049497348016 0.86521592469685 0.77641986020596 18.998 *18 F 0.44612511002466 0.38338699162333 0.24315797324093 18.998 19 F 0.74315797324093 0.05387488997534 0.61661300837667 18.998 20 F 0.22358013979404 0.39950502651984 0.13478407530316 18.998 *21 F 0.16359626844348 0.33640373155651 0.66359626844348 18.998 22 F 0.38338699162333 0.25684202675907 0.94612511002466 18.998 23 F 0.88338699162333 0.24315797324093 0.05387488997534 18.998 24 F 0.11661300837667 0.74315797324093 0.44612511002466 18.998 25 F 0.72358013979404 0.39950502651984 0.36521592469684 18.998 26 F 0.11661300837667 0.75684202675907 0.94612511002466 18.998 27 F 0.55387488997534 0.61661300837667 0.75684202675907 18.998 28 F 0.86521592469685 0.77641986020596 0.60049497348016 18.998 29 F 0.39950502651984 0.36521592469684 0.72358013979404 18.998 30 F 0.63478407530315 0.22358013979404 0.10049497348016 18.998 31 F 0.86521592469685 0.72358013979404 0.10049497348016 18.998 32 F 0.83640373155652 0.83640373155652 0.83640373155652 18.998 33 F 0.75684202675907 0.94612511002466 0.11661300837667 18.998 34 F 0.33640373155651 0.66359626844348 0.16359626844348 18.998 35 F 0.61661300837667 0.74315797324093 0.05387488997534 18.998 36 F 0.24315797324093 0.05387488997534 0.88338699162333 18.998 37 F 0.77641986020596 0.89950502651984 0.36521592469684 18.998 38 F 0.25684202675907 0.55387488997534 0.88338699162333 18.998 39 F 0.10049497348016 0.86521592469685 0.72358013979404 18.998 40 F 0.24315797324093 0.44612511002466 0.38338699162333 18.998 41 F 0.25684202675907 0.94612511002466 0.38338699162333 18.998 42 F 0.22358013979404 0.10049497348016 0.63478407530315 18.998 43 F 0.94612511002466 0.11661300837667 0.75684202675907 18.998 44 F 0.60049497348016 0.63478407530315 0.27641986020596 18.998 45 F 0.66359626844348 0.33640373155651 0.83640373155652 18.998 46 F 0.36521592469684 0.77641986020596 0.89950502651984 18.998 47 F 0.72358013979404 0.10049497348016 0.86521592469685 18.998 48 F 0.66359626844348 0.16359626844348 0.33640373155651 18.998 49 F 0.88338699162333 0.25684202675907 0.55387488997534 18.998 50 F 0.38338699162333 0.24315797324093 0.44612511002466 18.998 51 F 0.74315797324093 0.44612511002466 0.11661300837667 18.998 52 F 0.10049497348016 0.63478407530315 0.22358013979404 18.998 53 F 0.39950502651984 0.13478407530316 0.22358013979404 18.998 54 F 0.13478407530316 0.27641986020596 0.89950502651984 18.998 55 F 0.05387488997534 0.61661300837667 0.74315797324093 18.998 56 F 0.27641986020596 0.89950502651984 0.13478407530316 18.998 57 F 0.33640373155651 0.83640373155652 0.66359626844348 18.998 58 F 0.13478407530316 0.22358013979404 0.39950502651984 18.998 59 F 0.89950502651984 0.36521592469684 0.77641986020596 18.998 60 F 0.16359626844348 0.16359626844348 0.16359626844348 18.998 61 F 0.89950502651984 0.13478407530316 0.27641986020596 18.998 62 F 0.55387488997534 0.88338699162333 0.25684202675907 18.998 63 F 0.77641986020596 0.60049497348016 0.86521592469685 18.998 64 F 0.94612511002466 0.38338699162333 0.25684202675907 18.998 65 F 0.36521592469684 0.72358013979404 0.39950502651984 18.998 66 F 0.05387488997534 0.88338699162333 0.24315797324093 18.998 67 F 0.83640373155652 0.66359626844348 0.33640373155651 18.998 68 F 0.75684202675907 0.55387488997534 0.61661300837667 18.998 69 F 0.27641986020596 0.60049497348016 0.63478407530315 18.998 70 F 0.44612511002466 0.11661300837667 0.74315797324093 18.998 71 F 0.61661300837667 0.75684202675907 0.55387488997534 18.998 72 F 0.63478407530315 0.27641986020596 0.60049497348016 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.907730680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.907730680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.907730680000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 *2 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 2 3 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 3 4 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 4 5 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 5 6 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 6 7 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 7 8 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 8 *9 Ta 0.72361436743233 0.72361436743233 0.72361436743233 180.948 > 9 10 Ta 0.77638563256767 0.27638563256767 0.22361436743233 180.948 > 10 11 Ta 0.22361436743233 0.72361436743233 0.77638563256767 180.948 > 11 12 Ta 0.27638563256767 0.22361436743233 0.77638563256767 180.948 > 12 13 Ta 0.77638563256767 0.22361436743233 0.72361436743233 180.948 > 13 14 Ta 0.27638563256767 0.27638563256767 0.27638563256767 180.948 > 14 15 Ta 0.72361436743233 0.77638563256767 0.22361436743233 180.948 > 15 16 Ta 0.22361436743233 0.77638563256767 0.27638563256767 180.948 > 16 *17 F 0.60049497348016 0.86521592469685 0.77641986020596 18.998 > 17 *18 F 0.44612511002466 0.38338699162333 0.24315797324093 18.998 > 18 19 F 0.74315797324093 0.05387488997534 0.61661300837667 18.998 > 19 20 F 0.22358013979404 0.39950502651984 0.13478407530316 18.998 > 20 *21 F 0.16359626844348 0.33640373155651 0.66359626844348 18.998 > 21 22 F 0.38338699162333 0.25684202675907 0.94612511002466 18.998 > 22 23 F 0.88338699162333 0.24315797324093 0.05387488997534 18.998 > 23 24 F 0.11661300837667 0.74315797324093 0.44612511002466 18.998 > 24 25 F 0.72358013979404 0.39950502651984 0.36521592469684 18.998 > 25 26 F 0.11661300837667 0.75684202675907 0.94612511002466 18.998 > 26 27 F 0.55387488997534 0.61661300837667 0.75684202675907 18.998 > 27 28 F 0.86521592469685 0.77641986020596 0.60049497348016 18.998 > 28 29 F 0.39950502651984 0.36521592469684 0.72358013979404 18.998 > 29 30 F 0.63478407530315 0.22358013979404 0.10049497348016 18.998 > 30 31 F 0.86521592469685 0.72358013979404 0.10049497348016 18.998 > 31 32 F 0.83640373155652 0.83640373155652 0.83640373155652 18.998 > 32 33 F 0.75684202675907 0.94612511002466 0.11661300837667 18.998 > 33 34 F 0.33640373155651 0.66359626844348 0.16359626844348 18.998 > 34 35 F 0.61661300837667 0.74315797324093 0.05387488997534 18.998 > 35 36 F 0.24315797324093 0.05387488997534 0.88338699162333 18.998 > 36 37 F 0.77641986020596 0.89950502651984 0.36521592469684 18.998 > 37 38 F 0.25684202675907 0.55387488997534 0.88338699162333 18.998 > 38 39 F 0.10049497348016 0.86521592469685 0.72358013979404 18.998 > 39 40 F 0.24315797324093 0.44612511002466 0.38338699162333 18.998 > 40 41 F 0.25684202675907 0.94612511002466 0.38338699162333 18.998 > 41 42 F 0.22358013979404 0.10049497348016 0.63478407530315 18.998 > 42 43 F 0.94612511002466 0.11661300837667 0.75684202675907 18.998 > 43 44 F 0.60049497348016 0.63478407530315 0.27641986020596 18.998 > 44 45 F 0.66359626844348 0.33640373155651 0.83640373155652 18.998 > 45 46 F 0.36521592469684 0.77641986020596 0.89950502651984 18.998 > 46 47 F 0.72358013979404 0.10049497348016 0.86521592469685 18.998 > 47 48 F 0.66359626844348 0.16359626844348 0.33640373155651 18.998 > 48 49 F 0.88338699162333 0.25684202675907 0.55387488997534 18.998 > 49 50 F 0.38338699162333 0.24315797324093 0.44612511002466 18.998 > 50 51 F 0.74315797324093 0.44612511002466 0.11661300837667 18.998 > 51 52 F 0.10049497348016 0.63478407530315 0.22358013979404 18.998 > 52 53 F 0.39950502651984 0.13478407530316 0.22358013979404 18.998 > 53 54 F 0.13478407530316 0.27641986020596 0.89950502651984 18.998 > 54 55 F 0.05387488997534 0.61661300837667 0.74315797324093 18.998 > 55 56 F 0.27641986020596 0.89950502651984 0.13478407530316 18.998 > 56 57 F 0.33640373155651 0.83640373155652 0.66359626844348 18.998 > 57 58 F 0.13478407530316 0.22358013979404 0.39950502651984 18.998 > 58 59 F 0.89950502651984 0.36521592469684 0.77641986020596 18.998 > 59 60 F 0.16359626844348 0.16359626844348 0.16359626844348 18.998 > 60 61 F 0.89950502651984 0.13478407530316 0.27641986020596 18.998 > 61 62 F 0.55387488997534 0.88338699162333 0.25684202675907 18.998 > 62 63 F 0.77641986020596 0.60049497348016 0.86521592469685 18.998 > 63 64 F 0.94612511002466 0.38338699162333 0.25684202675907 18.998 > 64 65 F 0.36521592469684 0.72358013979404 0.39950502651984 18.998 > 65 66 F 0.05387488997534 0.88338699162333 0.24315797324093 18.998 > 66 67 F 0.83640373155652 0.66359626844348 0.33640373155651 18.998 > 67 68 F 0.75684202675907 0.55387488997534 0.61661300837667 18.998 > 68 69 F 0.27641986020596 0.60049497348016 0.63478407530315 18.998 > 69 70 F 0.44612511002466 0.11661300837667 0.74315797324093 18.998 > 70 71 F 0.61661300837667 0.75684202675907 0.55387488997534 18.998 > 71 72 F 0.63478407530315 0.27641986020596 0.60049497348016 18.998 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.907730680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.907730680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.907730680000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 *2 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 2 3 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 3 4 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 4 5 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 5 6 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 6 7 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 7 8 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 8 *9 Ta 0.72361436743233 0.72361436743233 0.72361436743233 180.948 > 9 10 Ta 0.77638563256767 0.27638563256767 0.22361436743233 180.948 > 10 11 Ta 0.22361436743233 0.72361436743233 0.77638563256767 180.948 > 11 12 Ta 0.27638563256767 0.22361436743233 0.77638563256767 180.948 > 12 13 Ta 0.77638563256767 0.22361436743233 0.72361436743233 180.948 > 13 14 Ta 0.27638563256767 0.27638563256767 0.27638563256767 180.948 > 14 15 Ta 0.72361436743233 0.77638563256767 0.22361436743233 180.948 > 15 16 Ta 0.22361436743233 0.77638563256767 0.27638563256767 180.948 > 16 *17 F 0.60049497348016 0.86521592469685 0.77641986020596 18.998 > 17 *18 F 0.44612511002466 0.38338699162333 0.24315797324093 18.998 > 18 19 F 0.74315797324093 0.05387488997534 0.61661300837667 18.998 > 19 20 F 0.22358013979404 0.39950502651984 0.13478407530316 18.998 > 20 *21 F 0.16359626844348 0.33640373155651 0.66359626844348 18.998 > 21 22 F 0.38338699162333 0.25684202675907 0.94612511002466 18.998 > 22 23 F 0.88338699162333 0.24315797324093 0.05387488997534 18.998 > 23 24 F 0.11661300837667 0.74315797324093 0.44612511002466 18.998 > 24 25 F 0.72358013979404 0.39950502651984 0.36521592469684 18.998 > 25 26 F 0.11661300837667 0.75684202675907 0.94612511002466 18.998 > 26 27 F 0.55387488997534 0.61661300837667 0.75684202675907 18.998 > 27 28 F 0.86521592469685 0.77641986020596 0.60049497348016 18.998 > 28 29 F 0.39950502651984 0.36521592469684 0.72358013979404 18.998 > 29 30 F 0.63478407530315 0.22358013979404 0.10049497348016 18.998 > 30 31 F 0.86521592469685 0.72358013979404 0.10049497348016 18.998 > 31 32 F 0.83640373155652 0.83640373155652 0.83640373155652 18.998 > 32 33 F 0.75684202675907 0.94612511002466 0.11661300837667 18.998 > 33 34 F 0.33640373155651 0.66359626844348 0.16359626844348 18.998 > 34 35 F 0.61661300837667 0.74315797324093 0.05387488997534 18.998 > 35 36 F 0.24315797324093 0.05387488997534 0.88338699162333 18.998 > 36 37 F 0.77641986020596 0.89950502651984 0.36521592469684 18.998 > 37 38 F 0.25684202675907 0.55387488997534 0.88338699162333 18.998 > 38 39 F 0.10049497348016 0.86521592469685 0.72358013979404 18.998 > 39 40 F 0.24315797324093 0.44612511002466 0.38338699162333 18.998 > 40 41 F 0.25684202675907 0.94612511002466 0.38338699162333 18.998 > 41 42 F 0.22358013979404 0.10049497348016 0.63478407530315 18.998 > 42 43 F 0.94612511002466 0.11661300837667 0.75684202675907 18.998 > 43 44 F 0.60049497348016 0.63478407530315 0.27641986020596 18.998 > 44 45 F 0.66359626844348 0.33640373155651 0.83640373155652 18.998 > 45 46 F 0.36521592469684 0.77641986020596 0.89950502651984 18.998 > 46 47 F 0.72358013979404 0.10049497348016 0.86521592469685 18.998 > 47 48 F 0.66359626844348 0.16359626844348 0.33640373155651 18.998 > 48 49 F 0.88338699162333 0.25684202675907 0.55387488997534 18.998 > 49 50 F 0.38338699162333 0.24315797324093 0.44612511002466 18.998 > 50 51 F 0.74315797324093 0.44612511002466 0.11661300837667 18.998 > 51 52 F 0.10049497348016 0.63478407530315 0.22358013979404 18.998 > 52 53 F 0.39950502651984 0.13478407530316 0.22358013979404 18.998 > 53 54 F 0.13478407530316 0.27641986020596 0.89950502651984 18.998 > 54 55 F 0.05387488997534 0.61661300837667 0.74315797324093 18.998 > 55 56 F 0.27641986020596 0.89950502651984 0.13478407530316 18.998 > 56 57 F 0.33640373155651 0.83640373155652 0.66359626844348 18.998 > 57 58 F 0.13478407530316 0.22358013979404 0.39950502651984 18.998 > 58 59 F 0.89950502651984 0.36521592469684 0.77641986020596 18.998 > 59 60 F 0.16359626844348 0.16359626844348 0.16359626844348 18.998 > 60 61 F 0.89950502651984 0.13478407530316 0.27641986020596 18.998 > 61 62 F 0.55387488997534 0.88338699162333 0.25684202675907 18.998 > 62 63 F 0.77641986020596 0.60049497348016 0.86521592469685 18.998 > 63 64 F 0.94612511002466 0.38338699162333 0.25684202675907 18.998 > 64 65 F 0.36521592469684 0.72358013979404 0.39950502651984 18.998 > 65 66 F 0.05387488997534 0.88338699162333 0.24315797324093 18.998 > 66 67 F 0.83640373155652 0.66359626844348 0.33640373155651 18.998 > 67 68 F 0.75684202675907 0.55387488997534 0.61661300837667 18.998 > 68 69 F 0.27641986020596 0.60049497348016 0.63478407530315 18.998 > 69 70 F 0.44612511002466 0.11661300837667 0.74315797324093 18.998 > 70 71 F 0.61661300837667 0.75684202675907 0.55387488997534 18.998 > 71 72 F 0.63478407530315 0.27641986020596 0.60049497348016 18.998 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6516446 0.0000000 0.0000000 0.0000000 2.6516446 0.0000000 0.0000000 0.0000000 2.6516446 -------------------------- Born effective charges -------------------------- 1 Ba 2.8845475 0.0004408 0.1120151 0.1120151 2.8845475 0.0004408 0.0004408 0.1120151 2.8845475 2 Ba 2.8955486 0.0062866 -0.0777429 0.0777429 2.8955486 -0.0062866 -0.0062866 -0.0777429 2.8955486 3 Ba 2.8955486 -0.0062866 0.0777429 -0.0777429 2.8955486 -0.0062866 0.0062866 -0.0777429 2.8955486 4 Ba 2.8845475 -0.0004408 0.1120151 -0.1120151 2.8845475 -0.0004408 0.0004408 -0.1120151 2.8845475 5 Ba 2.8955486 0.0062866 0.0777429 0.0777429 2.8955486 0.0062866 0.0062866 0.0777429 2.8955486 6 Ba 2.8845475 -0.0004408 -0.1120151 -0.1120151 2.8845475 0.0004408 -0.0004408 0.1120151 2.8845475 7 Ba 2.8955486 -0.0062866 -0.0777429 -0.0777429 2.8955486 0.0062866 -0.0062866 0.0777429 2.8955486 8 Ba 2.8845475 0.0004408 -0.1120151 0.1120151 2.8845475 -0.0004408 -0.0004408 -0.1120151 2.8845475 9 Ta 5.1167275 0.0356351 0.1784029 0.1784029 5.1167275 0.0356351 0.0356351 0.1784029 5.1167275 10 Ta 5.1167275 0.0356351 -0.1784029 0.1784029 5.1167275 -0.0356351 -0.0356351 -0.1784029 5.1167275 11 Ta 5.1167275 0.0356351 -0.1784029 0.1784029 5.1167275 -0.0356351 -0.0356351 -0.1784029 5.1167275 12 Ta 5.1167275 -0.0356351 0.1784029 -0.1784029 5.1167275 -0.0356351 0.0356351 -0.1784029 5.1167275 13 Ta 5.1167275 -0.0356351 -0.1784029 -0.1784029 5.1167275 0.0356351 -0.0356351 0.1784029 5.1167275 14 Ta 5.1167275 0.0356351 0.1784029 0.1784029 5.1167275 0.0356351 0.0356351 0.1784029 5.1167275 15 Ta 5.1167275 -0.0356351 0.1784029 -0.1784029 5.1167275 -0.0356351 0.0356351 -0.1784029 5.1167275 16 Ta 5.1167275 -0.0356351 -0.1784029 -0.1784029 5.1167275 0.0356351 -0.0356351 0.1784029 5.1167275 17 F -1.1141833 0.6171331 0.2583837 0.6318828 -1.3569145 -0.3372201 0.3025450 -0.3551356 -0.8694991 18 F -1.5034516 -0.5446090 0.1742393 -0.5438577 -1.0574951 0.1599218 0.2227440 0.1679954 -1.0218980 19 F -1.0218980 -0.2227440 -0.1679954 -0.1742393 -1.5034516 -0.5446090 -0.1599218 -0.5438577 -1.0574951 20 F -0.8694991 0.3025450 -0.3551356 0.2583837 -1.1141833 0.6171331 -0.3372201 0.6318828 -1.3569145 21 F -1.0833340 0.5143020 -0.5109241 0.5109241 -1.0833340 0.5143020 -0.5143020 0.5109241 -1.0833340 22 F -1.0574951 -0.1599218 -0.5438577 -0.1679954 -1.0218980 -0.2227440 -0.5446090 -0.1742393 -1.5034516 23 F -1.0574951 0.1599218 0.5438577 0.1679954 -1.0218980 -0.2227440 0.5446090 -0.1742393 -1.5034516 24 F -1.0574951 -0.1599218 0.5438577 -0.1679954 -1.0218980 0.2227440 0.5446090 0.1742393 -1.5034516 25 F -0.8694991 0.3025450 0.3551356 0.2583837 -1.1141833 -0.6171331 0.3372201 -0.6318828 -1.3569145 26 F -1.0574951 0.1599218 0.5438577 0.1679954 -1.0218980 -0.2227440 0.5446090 -0.1742393 -1.5034516 27 F -1.5034516 -0.5446090 0.1742393 -0.5438577 -1.0574951 0.1599218 0.2227440 0.1679954 -1.0218980 28 F -1.3569145 -0.3372201 0.6318828 -0.3551356 -0.8694991 0.3025450 0.6171331 0.2583837 -1.1141833 29 F -1.1141833 -0.6171331 0.2583837 -0.6318828 -1.3569145 0.3372201 0.3025450 0.3551356 -0.8694991 30 F -1.3569145 -0.3372201 -0.6318828 -0.3551356 -0.8694991 -0.3025450 -0.6171331 -0.2583837 -1.1141833 31 F -1.3569145 0.3372201 0.6318828 0.3551356 -0.8694991 -0.3025450 0.6171331 -0.2583837 -1.1141833 32 F -1.0833340 -0.5143020 -0.5109241 -0.5109241 -1.0833340 -0.5143020 -0.5143020 -0.5109241 -1.0833340 33 F -1.0218980 -0.2227440 0.1679954 -0.1742393 -1.5034516 0.5446090 0.1599218 0.5438577 -1.0574951 34 F -1.0833340 0.5143020 0.5109241 0.5109241 -1.0833340 -0.5143020 0.5143020 -0.5109241 -1.0833340 35 F -1.0574951 -0.1599218 -0.5438577 -0.1679954 -1.0218980 -0.2227440 -0.5446090 -0.1742393 -1.5034516 36 F -1.0218980 -0.2227440 0.1679954 -0.1742393 -1.5034516 0.5446090 0.1599218 0.5438577 -1.0574951 37 F -0.8694991 -0.3025450 -0.3551356 -0.2583837 -1.1141833 -0.6171331 -0.3372201 -0.6318828 -1.3569145 38 F -1.0218980 0.2227440 -0.1679954 0.1742393 -1.5034516 0.5446090 -0.1599218 0.5438577 -1.0574951 39 F -1.1141833 0.6171331 -0.2583837 0.6318828 -1.3569145 0.3372201 -0.3025450 0.3551356 -0.8694991 40 F -1.0218980 0.2227440 0.1679954 0.1742393 -1.5034516 -0.5446090 0.1599218 -0.5438577 -1.0574951 41 F -1.0218980 -0.2227440 -0.1679954 -0.1742393 -1.5034516 -0.5446090 -0.1599218 -0.5438577 -1.0574951 42 F -0.8694991 -0.3025450 -0.3551356 -0.2583837 -1.1141833 -0.6171331 -0.3372201 -0.6318828 -1.3569145 43 F -1.5034516 0.5446090 -0.1742393 0.5438577 -1.0574951 0.1599218 -0.2227440 0.1679954 -1.0218980 44 F -1.1141833 -0.6171331 0.2583837 -0.6318828 -1.3569145 0.3372201 0.3025450 0.3551356 -0.8694991 45 F -1.0833340 0.5143020 0.5109241 0.5109241 -1.0833340 -0.5143020 0.5143020 -0.5109241 -1.0833340 46 F -1.3569145 -0.3372201 -0.6318828 -0.3551356 -0.8694991 -0.3025450 -0.6171331 -0.2583837 -1.1141833 47 F -0.8694991 -0.3025450 0.3551356 -0.2583837 -1.1141833 0.6171331 0.3372201 0.6318828 -1.3569145 48 F -1.0833340 -0.5143020 0.5109241 -0.5109241 -1.0833340 0.5143020 0.5143020 0.5109241 -1.0833340 49 F -1.0574951 -0.1599218 0.5438577 -0.1679954 -1.0218980 0.2227440 0.5446090 0.1742393 -1.5034516 50 F -1.0574951 0.1599218 -0.5438577 0.1679954 -1.0218980 0.2227440 -0.5446090 0.1742393 -1.5034516 51 F -1.0218980 0.2227440 -0.1679954 0.1742393 -1.5034516 0.5446090 -0.1599218 0.5438577 -1.0574951 52 F -1.1141833 -0.6171331 -0.2583837 -0.6318828 -1.3569145 -0.3372201 -0.3025450 -0.3551356 -0.8694991 53 F -1.1141833 0.6171331 0.2583837 0.6318828 -1.3569145 -0.3372201 0.3025450 -0.3551356 -0.8694991 54 F -1.3569145 0.3372201 0.6318828 0.3551356 -0.8694991 -0.3025450 0.6171331 -0.2583837 -1.1141833 55 F -1.5034516 -0.5446090 -0.1742393 -0.5438577 -1.0574951 -0.1599218 -0.2227440 -0.1679954 -1.0218980 56 F -0.8694991 -0.3025450 0.3551356 -0.2583837 -1.1141833 0.6171331 0.3372201 0.6318828 -1.3569145 57 F -1.0833340 -0.5143020 0.5109241 -0.5109241 -1.0833340 0.5143020 0.5143020 0.5109241 -1.0833340 58 F -1.3569145 -0.3372201 0.6318828 -0.3551356 -0.8694991 0.3025450 0.6171331 0.2583837 -1.1141833 59 F -1.1141833 -0.6171331 -0.2583837 -0.6318828 -1.3569145 -0.3372201 -0.3025450 -0.3551356 -0.8694991 60 F -1.0833340 -0.5143020 -0.5109241 -0.5109241 -1.0833340 -0.5143020 -0.5143020 -0.5109241 -1.0833340 61 F -1.1141833 0.6171331 -0.2583837 0.6318828 -1.3569145 0.3372201 -0.3025450 0.3551356 -0.8694991 62 F -1.5034516 0.5446090 0.1742393 0.5438577 -1.0574951 -0.1599218 0.2227440 -0.1679954 -1.0218980 63 F -0.8694991 0.3025450 -0.3551356 0.2583837 -1.1141833 0.6171331 -0.3372201 0.6318828 -1.3569145 64 F -1.5034516 -0.5446090 -0.1742393 -0.5438577 -1.0574951 -0.1599218 -0.2227440 -0.1679954 -1.0218980 65 F -1.3569145 0.3372201 -0.6318828 0.3551356 -0.8694991 0.3025450 -0.6171331 0.2583837 -1.1141833 66 F -1.5034516 0.5446090 -0.1742393 0.5438577 -1.0574951 0.1599218 -0.2227440 0.1679954 -1.0218980 67 F -1.0833340 0.5143020 -0.5109241 0.5109241 -1.0833340 0.5143020 -0.5143020 0.5109241 -1.0833340 68 F -1.0218980 0.2227440 0.1679954 0.1742393 -1.5034516 -0.5446090 0.1599218 -0.5438577 -1.0574951 69 F -0.8694991 0.3025450 0.3551356 0.2583837 -1.1141833 -0.6171331 0.3372201 -0.6318828 -1.3569145 70 F -1.5034516 0.5446090 0.1742393 0.5438577 -1.0574951 -0.1599218 0.2227440 -0.1679954 -1.0218980 71 F -1.0574951 0.1599218 -0.5438577 0.1679954 -1.0218980 0.2227440 -0.5446090 0.1742393 -1.5034516 72 F -1.3569145 0.3372201 -0.6318828 0.3551356 -0.8694991 0.3025450 -0.6171331 0.2583837 -1.1141833 ---------------------------------------------------------------------------- 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: 1020 Number of blocks in projector: 1020 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: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 656 / 656 (1) 142 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 364 Use standard eigh solver. Tree of FC basis block matrices: - (1020, 990), data: False |-- (364, 354), data: True |-- (656, 636), data: False |-- (656, 14), data: (656, 34) @ (34, 14) |-- (156, 142), data: True |-- (500, 480), data: False |-- (500, 16), data: (500, 36) @ (36, 16) |-- (250, 234), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 0.775 Solver_block: 200 / 400 - Time: 0.771 Solver_block: 300 / 400 - Time: 0.758 Solver_block: 400 / 400 - Time: 0.743 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.156 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yz) 0.00000000 (zy) 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: 1020 Number of blocks in projector: 1020 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: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 656 / 656 (1) 142 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 364 Use standard eigh solver. Tree of FC basis block matrices: - (1020, 990), data: False |-- (364, 354), data: True |-- (656, 636), data: False |-- (656, 14), data: (656, 34) @ (34, 14) |-- (156, 142), data: True |-- (500, 480), data: False |-- (500, 16), data: (500, 36) @ (36, 16) |-- (250, 234), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yz) 0.00000000 (zy) 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 15:17:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:17:11]------------------------- 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 9.907730680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.907730680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.907730680000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 3 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 4 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 5 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 6 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 7 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 8 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 9 Ta 0.72361436743233 0.72361436743233 0.72361436743233 180.948 10 Ta 0.77638563256767 0.27638563256767 0.22361436743233 180.948 11 Ta 0.22361436743233 0.72361436743233 0.77638563256767 180.948 12 Ta 0.27638563256767 0.22361436743233 0.77638563256767 180.948 13 Ta 0.77638563256767 0.22361436743233 0.72361436743233 180.948 14 Ta 0.27638563256767 0.27638563256767 0.27638563256767 180.948 15 Ta 0.72361436743233 0.77638563256767 0.22361436743233 180.948 16 Ta 0.22361436743233 0.77638563256767 0.27638563256767 180.948 17 F 0.60049497348016 0.86521592469685 0.77641986020596 18.998 18 F 0.44612511002466 0.38338699162333 0.24315797324093 18.998 19 F 0.74315797324093 0.05387488997534 0.61661300837667 18.998 20 F 0.22358013979404 0.39950502651984 0.13478407530316 18.998 21 F 0.16359626844348 0.33640373155651 0.66359626844348 18.998 22 F 0.38338699162333 0.25684202675907 0.94612511002466 18.998 23 F 0.88338699162333 0.24315797324093 0.05387488997534 18.998 24 F 0.11661300837667 0.74315797324093 0.44612511002466 18.998 25 F 0.72358013979404 0.39950502651984 0.36521592469684 18.998 26 F 0.11661300837667 0.75684202675907 0.94612511002466 18.998 27 F 0.55387488997534 0.61661300837667 0.75684202675907 18.998 28 F 0.86521592469685 0.77641986020596 0.60049497348016 18.998 29 F 0.39950502651984 0.36521592469684 0.72358013979404 18.998 30 F 0.63478407530315 0.22358013979404 0.10049497348016 18.998 31 F 0.86521592469685 0.72358013979404 0.10049497348016 18.998 32 F 0.83640373155652 0.83640373155652 0.83640373155652 18.998 33 F 0.75684202675907 0.94612511002466 0.11661300837667 18.998 34 F 0.33640373155651 0.66359626844348 0.16359626844348 18.998 35 F 0.61661300837667 0.74315797324093 0.05387488997534 18.998 36 F 0.24315797324093 0.05387488997534 0.88338699162333 18.998 37 F 0.77641986020596 0.89950502651984 0.36521592469684 18.998 38 F 0.25684202675907 0.55387488997534 0.88338699162333 18.998 39 F 0.10049497348016 0.86521592469685 0.72358013979404 18.998 40 F 0.24315797324093 0.44612511002466 0.38338699162333 18.998 41 F 0.25684202675907 0.94612511002466 0.38338699162333 18.998 42 F 0.22358013979404 0.10049497348016 0.63478407530315 18.998 43 F 0.94612511002466 0.11661300837667 0.75684202675907 18.998 44 F 0.60049497348016 0.63478407530315 0.27641986020596 18.998 45 F 0.66359626844348 0.33640373155651 0.83640373155652 18.998 46 F 0.36521592469684 0.77641986020596 0.89950502651984 18.998 47 F 0.72358013979404 0.10049497348016 0.86521592469685 18.998 48 F 0.66359626844348 0.16359626844348 0.33640373155651 18.998 49 F 0.88338699162333 0.25684202675907 0.55387488997534 18.998 50 F 0.38338699162333 0.24315797324093 0.44612511002466 18.998 51 F 0.74315797324093 0.44612511002466 0.11661300837667 18.998 52 F 0.10049497348016 0.63478407530315 0.22358013979404 18.998 53 F 0.39950502651984 0.13478407530316 0.22358013979404 18.998 54 F 0.13478407530316 0.27641986020596 0.89950502651984 18.998 55 F 0.05387488997534 0.61661300837667 0.74315797324093 18.998 56 F 0.27641986020596 0.89950502651984 0.13478407530316 18.998 57 F 0.33640373155651 0.83640373155652 0.66359626844348 18.998 58 F 0.13478407530316 0.22358013979404 0.39950502651984 18.998 59 F 0.89950502651984 0.36521592469684 0.77641986020596 18.998 60 F 0.16359626844348 0.16359626844348 0.16359626844348 18.998 61 F 0.89950502651984 0.13478407530316 0.27641986020596 18.998 62 F 0.55387488997534 0.88338699162333 0.25684202675907 18.998 63 F 0.77641986020596 0.60049497348016 0.86521592469685 18.998 64 F 0.94612511002466 0.38338699162333 0.25684202675907 18.998 65 F 0.36521592469684 0.72358013979404 0.39950502651984 18.998 66 F 0.05387488997534 0.88338699162333 0.24315797324093 18.998 67 F 0.83640373155652 0.66359626844348 0.33640373155651 18.998 68 F 0.75684202675907 0.55387488997534 0.61661300837667 18.998 69 F 0.27641986020596 0.60049497348016 0.63478407530315 18.998 70 F 0.44612511002466 0.11661300837667 0.74315797324093 18.998 71 F 0.61661300837667 0.75684202675907 0.55387488997534 18.998 72 F 0.63478407530315 0.27641986020596 0.60049497348016 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.907730680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.907730680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.907730680000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 2 3 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 3 4 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 4 5 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 5 6 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 6 7 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 7 8 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 8 9 Ta 0.72361436743233 0.72361436743233 0.72361436743233 180.948 > 9 10 Ta 0.77638563256767 0.27638563256767 0.22361436743233 180.948 > 10 11 Ta 0.22361436743233 0.72361436743233 0.77638563256767 180.948 > 11 12 Ta 0.27638563256767 0.22361436743233 0.77638563256767 180.948 > 12 13 Ta 0.77638563256767 0.22361436743233 0.72361436743233 180.948 > 13 14 Ta 0.27638563256767 0.27638563256767 0.27638563256767 180.948 > 14 15 Ta 0.72361436743233 0.77638563256767 0.22361436743233 180.948 > 15 16 Ta 0.22361436743233 0.77638563256767 0.27638563256767 180.948 > 16 17 F 0.60049497348016 0.86521592469685 0.77641986020596 18.998 > 17 18 F 0.44612511002466 0.38338699162333 0.24315797324093 18.998 > 18 19 F 0.74315797324093 0.05387488997534 0.61661300837667 18.998 > 19 20 F 0.22358013979404 0.39950502651984 0.13478407530316 18.998 > 20 21 F 0.16359626844348 0.33640373155651 0.66359626844348 18.998 > 21 22 F 0.38338699162333 0.25684202675907 0.94612511002466 18.998 > 22 23 F 0.88338699162333 0.24315797324093 0.05387488997534 18.998 > 23 24 F 0.11661300837667 0.74315797324093 0.44612511002466 18.998 > 24 25 F 0.72358013979404 0.39950502651984 0.36521592469684 18.998 > 25 26 F 0.11661300837667 0.75684202675907 0.94612511002466 18.998 > 26 27 F 0.55387488997534 0.61661300837667 0.75684202675907 18.998 > 27 28 F 0.86521592469685 0.77641986020596 0.60049497348016 18.998 > 28 29 F 0.39950502651984 0.36521592469684 0.72358013979404 18.998 > 29 30 F 0.63478407530315 0.22358013979404 0.10049497348016 18.998 > 30 31 F 0.86521592469685 0.72358013979404 0.10049497348016 18.998 > 31 32 F 0.83640373155652 0.83640373155652 0.83640373155652 18.998 > 32 33 F 0.75684202675907 0.94612511002466 0.11661300837667 18.998 > 33 34 F 0.33640373155651 0.66359626844348 0.16359626844348 18.998 > 34 35 F 0.61661300837667 0.74315797324093 0.05387488997534 18.998 > 35 36 F 0.24315797324093 0.05387488997534 0.88338699162333 18.998 > 36 37 F 0.77641986020596 0.89950502651984 0.36521592469684 18.998 > 37 38 F 0.25684202675907 0.55387488997534 0.88338699162333 18.998 > 38 39 F 0.10049497348016 0.86521592469685 0.72358013979404 18.998 > 39 40 F 0.24315797324093 0.44612511002466 0.38338699162333 18.998 > 40 41 F 0.25684202675907 0.94612511002466 0.38338699162333 18.998 > 41 42 F 0.22358013979404 0.10049497348016 0.63478407530315 18.998 > 42 43 F 0.94612511002466 0.11661300837667 0.75684202675907 18.998 > 43 44 F 0.60049497348016 0.63478407530315 0.27641986020596 18.998 > 44 45 F 0.66359626844348 0.33640373155651 0.83640373155652 18.998 > 45 46 F 0.36521592469684 0.77641986020596 0.89950502651984 18.998 > 46 47 F 0.72358013979404 0.10049497348016 0.86521592469685 18.998 > 47 48 F 0.66359626844348 0.16359626844348 0.33640373155651 18.998 > 48 49 F 0.88338699162333 0.25684202675907 0.55387488997534 18.998 > 49 50 F 0.38338699162333 0.24315797324093 0.44612511002466 18.998 > 50 51 F 0.74315797324093 0.44612511002466 0.11661300837667 18.998 > 51 52 F 0.10049497348016 0.63478407530315 0.22358013979404 18.998 > 52 53 F 0.39950502651984 0.13478407530316 0.22358013979404 18.998 > 53 54 F 0.13478407530316 0.27641986020596 0.89950502651984 18.998 > 54 55 F 0.05387488997534 0.61661300837667 0.74315797324093 18.998 > 55 56 F 0.27641986020596 0.89950502651984 0.13478407530316 18.998 > 56 57 F 0.33640373155651 0.83640373155652 0.66359626844348 18.998 > 57 58 F 0.13478407530316 0.22358013979404 0.39950502651984 18.998 > 58 59 F 0.89950502651984 0.36521592469684 0.77641986020596 18.998 > 59 60 F 0.16359626844348 0.16359626844348 0.16359626844348 18.998 > 60 61 F 0.89950502651984 0.13478407530316 0.27641986020596 18.998 > 61 62 F 0.55387488997534 0.88338699162333 0.25684202675907 18.998 > 62 63 F 0.77641986020596 0.60049497348016 0.86521592469685 18.998 > 63 64 F 0.94612511002466 0.38338699162333 0.25684202675907 18.998 > 64 65 F 0.36521592469684 0.72358013979404 0.39950502651984 18.998 > 65 66 F 0.05387488997534 0.88338699162333 0.24315797324093 18.998 > 66 67 F 0.83640373155652 0.66359626844348 0.33640373155651 18.998 > 67 68 F 0.75684202675907 0.55387488997534 0.61661300837667 18.998 > 68 69 F 0.27641986020596 0.60049497348016 0.63478407530315 18.998 > 69 70 F 0.44612511002466 0.11661300837667 0.74315797324093 18.998 > 70 71 F 0.61661300837667 0.75684202675907 0.55387488997534 18.998 > 71 72 F 0.63478407530315 0.27641986020596 0.60049497348016 18.998 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6516446 0.0000000 0.0000000 0.0000000 2.6516446 0.0000000 0.0000000 0.0000000 2.6516446 -------------------------- Born effective charges -------------------------- 1 Ba 2.8845475 0.0004408 0.1120151 0.1120151 2.8845475 0.0004408 0.0004408 0.1120151 2.8845475 2 Ba 2.8955486 0.0062866 -0.0777429 0.0777429 2.8955486 -0.0062866 -0.0062866 -0.0777429 2.8955486 3 Ba 2.8955486 -0.0062866 0.0777429 -0.0777429 2.8955486 -0.0062866 0.0062866 -0.0777429 2.8955486 4 Ba 2.8845475 -0.0004408 0.1120151 -0.1120151 2.8845475 -0.0004408 0.0004408 -0.1120151 2.8845475 5 Ba 2.8955486 0.0062866 0.0777429 0.0777429 2.8955486 0.0062866 0.0062866 0.0777429 2.8955486 6 Ba 2.8845475 -0.0004408 -0.1120151 -0.1120151 2.8845475 0.0004408 -0.0004408 0.1120151 2.8845475 7 Ba 2.8955486 -0.0062866 -0.0777429 -0.0777429 2.8955486 0.0062866 -0.0062866 0.0777429 2.8955486 8 Ba 2.8845475 0.0004408 -0.1120151 0.1120151 2.8845475 -0.0004408 -0.0004408 -0.1120151 2.8845475 9 Ta 5.1167275 0.0356351 0.1784029 0.1784029 5.1167275 0.0356351 0.0356351 0.1784029 5.1167275 10 Ta 5.1167275 0.0356351 -0.1784029 0.1784029 5.1167275 -0.0356351 -0.0356351 -0.1784029 5.1167275 11 Ta 5.1167275 0.0356351 -0.1784029 0.1784029 5.1167275 -0.0356351 -0.0356351 -0.1784029 5.1167275 12 Ta 5.1167275 -0.0356351 0.1784029 -0.1784029 5.1167275 -0.0356351 0.0356351 -0.1784029 5.1167275 13 Ta 5.1167275 -0.0356351 -0.1784029 -0.1784029 5.1167275 0.0356351 -0.0356351 0.1784029 5.1167275 14 Ta 5.1167275 0.0356351 0.1784029 0.1784029 5.1167275 0.0356351 0.0356351 0.1784029 5.1167275 15 Ta 5.1167275 -0.0356351 0.1784029 -0.1784029 5.1167275 -0.0356351 0.0356351 -0.1784029 5.1167275 16 Ta 5.1167275 -0.0356351 -0.1784029 -0.1784029 5.1167275 0.0356351 -0.0356351 0.1784029 5.1167275 17 F -1.1141833 0.6171331 0.2583837 0.6318828 -1.3569145 -0.3372201 0.3025450 -0.3551356 -0.8694991 18 F -1.5034516 -0.5446090 0.1742393 -0.5438577 -1.0574951 0.1599218 0.2227440 0.1679954 -1.0218980 19 F -1.0218980 -0.2227440 -0.1679954 -0.1742393 -1.5034516 -0.5446090 -0.1599218 -0.5438577 -1.0574951 20 F -0.8694991 0.3025450 -0.3551356 0.2583837 -1.1141833 0.6171331 -0.3372201 0.6318828 -1.3569145 21 F -1.0833340 0.5143020 -0.5109241 0.5109241 -1.0833340 0.5143020 -0.5143020 0.5109241 -1.0833340 22 F -1.0574951 -0.1599218 -0.5438577 -0.1679954 -1.0218980 -0.2227440 -0.5446090 -0.1742393 -1.5034516 23 F -1.0574951 0.1599218 0.5438577 0.1679954 -1.0218980 -0.2227440 0.5446090 -0.1742393 -1.5034516 24 F -1.0574951 -0.1599218 0.5438577 -0.1679954 -1.0218980 0.2227440 0.5446090 0.1742393 -1.5034516 25 F -0.8694991 0.3025450 0.3551356 0.2583837 -1.1141833 -0.6171331 0.3372201 -0.6318828 -1.3569145 26 F -1.0574951 0.1599218 0.5438577 0.1679954 -1.0218980 -0.2227440 0.5446090 -0.1742393 -1.5034516 27 F -1.5034516 -0.5446090 0.1742393 -0.5438577 -1.0574951 0.1599218 0.2227440 0.1679954 -1.0218980 28 F -1.3569145 -0.3372201 0.6318828 -0.3551356 -0.8694991 0.3025450 0.6171331 0.2583837 -1.1141833 29 F -1.1141833 -0.6171331 0.2583837 -0.6318828 -1.3569145 0.3372201 0.3025450 0.3551356 -0.8694991 30 F -1.3569145 -0.3372201 -0.6318828 -0.3551356 -0.8694991 -0.3025450 -0.6171331 -0.2583837 -1.1141833 31 F -1.3569145 0.3372201 0.6318828 0.3551356 -0.8694991 -0.3025450 0.6171331 -0.2583837 -1.1141833 32 F -1.0833340 -0.5143020 -0.5109241 -0.5109241 -1.0833340 -0.5143020 -0.5143020 -0.5109241 -1.0833340 33 F -1.0218980 -0.2227440 0.1679954 -0.1742393 -1.5034516 0.5446090 0.1599218 0.5438577 -1.0574951 34 F -1.0833340 0.5143020 0.5109241 0.5109241 -1.0833340 -0.5143020 0.5143020 -0.5109241 -1.0833340 35 F -1.0574951 -0.1599218 -0.5438577 -0.1679954 -1.0218980 -0.2227440 -0.5446090 -0.1742393 -1.5034516 36 F -1.0218980 -0.2227440 0.1679954 -0.1742393 -1.5034516 0.5446090 0.1599218 0.5438577 -1.0574951 37 F -0.8694991 -0.3025450 -0.3551356 -0.2583837 -1.1141833 -0.6171331 -0.3372201 -0.6318828 -1.3569145 38 F -1.0218980 0.2227440 -0.1679954 0.1742393 -1.5034516 0.5446090 -0.1599218 0.5438577 -1.0574951 39 F -1.1141833 0.6171331 -0.2583837 0.6318828 -1.3569145 0.3372201 -0.3025450 0.3551356 -0.8694991 40 F -1.0218980 0.2227440 0.1679954 0.1742393 -1.5034516 -0.5446090 0.1599218 -0.5438577 -1.0574951 41 F -1.0218980 -0.2227440 -0.1679954 -0.1742393 -1.5034516 -0.5446090 -0.1599218 -0.5438577 -1.0574951 42 F -0.8694991 -0.3025450 -0.3551356 -0.2583837 -1.1141833 -0.6171331 -0.3372201 -0.6318828 -1.3569145 43 F -1.5034516 0.5446090 -0.1742393 0.5438577 -1.0574951 0.1599218 -0.2227440 0.1679954 -1.0218980 44 F -1.1141833 -0.6171331 0.2583837 -0.6318828 -1.3569145 0.3372201 0.3025450 0.3551356 -0.8694991 45 F -1.0833340 0.5143020 0.5109241 0.5109241 -1.0833340 -0.5143020 0.5143020 -0.5109241 -1.0833340 46 F -1.3569145 -0.3372201 -0.6318828 -0.3551356 -0.8694991 -0.3025450 -0.6171331 -0.2583837 -1.1141833 47 F -0.8694991 -0.3025450 0.3551356 -0.2583837 -1.1141833 0.6171331 0.3372201 0.6318828 -1.3569145 48 F -1.0833340 -0.5143020 0.5109241 -0.5109241 -1.0833340 0.5143020 0.5143020 0.5109241 -1.0833340 49 F -1.0574951 -0.1599218 0.5438577 -0.1679954 -1.0218980 0.2227440 0.5446090 0.1742393 -1.5034516 50 F -1.0574951 0.1599218 -0.5438577 0.1679954 -1.0218980 0.2227440 -0.5446090 0.1742393 -1.5034516 51 F -1.0218980 0.2227440 -0.1679954 0.1742393 -1.5034516 0.5446090 -0.1599218 0.5438577 -1.0574951 52 F -1.1141833 -0.6171331 -0.2583837 -0.6318828 -1.3569145 -0.3372201 -0.3025450 -0.3551356 -0.8694991 53 F -1.1141833 0.6171331 0.2583837 0.6318828 -1.3569145 -0.3372201 0.3025450 -0.3551356 -0.8694991 54 F -1.3569145 0.3372201 0.6318828 0.3551356 -0.8694991 -0.3025450 0.6171331 -0.2583837 -1.1141833 55 F -1.5034516 -0.5446090 -0.1742393 -0.5438577 -1.0574951 -0.1599218 -0.2227440 -0.1679954 -1.0218980 56 F -0.8694991 -0.3025450 0.3551356 -0.2583837 -1.1141833 0.6171331 0.3372201 0.6318828 -1.3569145 57 F -1.0833340 -0.5143020 0.5109241 -0.5109241 -1.0833340 0.5143020 0.5143020 0.5109241 -1.0833340 58 F -1.3569145 -0.3372201 0.6318828 -0.3551356 -0.8694991 0.3025450 0.6171331 0.2583837 -1.1141833 59 F -1.1141833 -0.6171331 -0.2583837 -0.6318828 -1.3569145 -0.3372201 -0.3025450 -0.3551356 -0.8694991 60 F -1.0833340 -0.5143020 -0.5109241 -0.5109241 -1.0833340 -0.5143020 -0.5143020 -0.5109241 -1.0833340 61 F -1.1141833 0.6171331 -0.2583837 0.6318828 -1.3569145 0.3372201 -0.3025450 0.3551356 -0.8694991 62 F -1.5034516 0.5446090 0.1742393 0.5438577 -1.0574951 -0.1599218 0.2227440 -0.1679954 -1.0218980 63 F -0.8694991 0.3025450 -0.3551356 0.2583837 -1.1141833 0.6171331 -0.3372201 0.6318828 -1.3569145 64 F -1.5034516 -0.5446090 -0.1742393 -0.5438577 -1.0574951 -0.1599218 -0.2227440 -0.1679954 -1.0218980 65 F -1.3569145 0.3372201 -0.6318828 0.3551356 -0.8694991 0.3025450 -0.6171331 0.2583837 -1.1141833 66 F -1.5034516 0.5446090 -0.1742393 0.5438577 -1.0574951 0.1599218 -0.2227440 0.1679954 -1.0218980 67 F -1.0833340 0.5143020 -0.5109241 0.5109241 -1.0833340 0.5143020 -0.5143020 0.5109241 -1.0833340 68 F -1.0218980 0.2227440 0.1679954 0.1742393 -1.5034516 -0.5446090 0.1599218 -0.5438577 -1.0574951 69 F -0.8694991 0.3025450 0.3551356 0.2583837 -1.1141833 -0.6171331 0.3372201 -0.6318828 -1.3569145 70 F -1.5034516 0.5446090 0.1742393 0.5438577 -1.0574951 -0.1599218 0.2227440 -0.1679954 -1.0218980 71 F -1.0574951 0.1599218 -0.5438577 0.1679954 -1.0218980 0.2227440 -0.5446090 0.1742393 -1.5034516 72 F -1.3569145 0.3372201 -0.6318828 0.3551356 -0.8694991 0.3025450 -0.6171331 0.2583837 -1.1141833 ---------------------------------------------------------------------------- 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[ 2, 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[ 18, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyx) -0.00000000 (yyx) -0.00000000 (yxy) 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 15:17:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:17:27]------------------------- 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 9.907730680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.907730680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.907730680000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 3 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 4 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 5 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 6 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 7 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 8 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 9 Ta 0.72361436743233 0.72361436743233 0.72361436743233 180.948 10 Ta 0.77638563256767 0.27638563256767 0.22361436743233 180.948 11 Ta 0.22361436743233 0.72361436743233 0.77638563256767 180.948 12 Ta 0.27638563256767 0.22361436743233 0.77638563256767 180.948 13 Ta 0.77638563256767 0.22361436743233 0.72361436743233 180.948 14 Ta 0.27638563256767 0.27638563256767 0.27638563256767 180.948 15 Ta 0.72361436743233 0.77638563256767 0.22361436743233 180.948 16 Ta 0.22361436743233 0.77638563256767 0.27638563256767 180.948 17 F 0.60049497348016 0.86521592469685 0.77641986020596 18.998 18 F 0.44612511002466 0.38338699162333 0.24315797324093 18.998 19 F 0.74315797324093 0.05387488997534 0.61661300837667 18.998 20 F 0.22358013979404 0.39950502651984 0.13478407530316 18.998 21 F 0.16359626844348 0.33640373155651 0.66359626844348 18.998 22 F 0.38338699162333 0.25684202675907 0.94612511002466 18.998 23 F 0.88338699162333 0.24315797324093 0.05387488997534 18.998 24 F 0.11661300837667 0.74315797324093 0.44612511002466 18.998 25 F 0.72358013979404 0.39950502651984 0.36521592469684 18.998 26 F 0.11661300837667 0.75684202675907 0.94612511002466 18.998 27 F 0.55387488997534 0.61661300837667 0.75684202675907 18.998 28 F 0.86521592469685 0.77641986020596 0.60049497348016 18.998 29 F 0.39950502651984 0.36521592469684 0.72358013979404 18.998 30 F 0.63478407530315 0.22358013979404 0.10049497348016 18.998 31 F 0.86521592469685 0.72358013979404 0.10049497348016 18.998 32 F 0.83640373155652 0.83640373155652 0.83640373155652 18.998 33 F 0.75684202675907 0.94612511002466 0.11661300837667 18.998 34 F 0.33640373155651 0.66359626844348 0.16359626844348 18.998 35 F 0.61661300837667 0.74315797324093 0.05387488997534 18.998 36 F 0.24315797324093 0.05387488997534 0.88338699162333 18.998 37 F 0.77641986020596 0.89950502651984 0.36521592469684 18.998 38 F 0.25684202675907 0.55387488997534 0.88338699162333 18.998 39 F 0.10049497348016 0.86521592469685 0.72358013979404 18.998 40 F 0.24315797324093 0.44612511002466 0.38338699162333 18.998 41 F 0.25684202675907 0.94612511002466 0.38338699162333 18.998 42 F 0.22358013979404 0.10049497348016 0.63478407530315 18.998 43 F 0.94612511002466 0.11661300837667 0.75684202675907 18.998 44 F 0.60049497348016 0.63478407530315 0.27641986020596 18.998 45 F 0.66359626844348 0.33640373155651 0.83640373155652 18.998 46 F 0.36521592469684 0.77641986020596 0.89950502651984 18.998 47 F 0.72358013979404 0.10049497348016 0.86521592469685 18.998 48 F 0.66359626844348 0.16359626844348 0.33640373155651 18.998 49 F 0.88338699162333 0.25684202675907 0.55387488997534 18.998 50 F 0.38338699162333 0.24315797324093 0.44612511002466 18.998 51 F 0.74315797324093 0.44612511002466 0.11661300837667 18.998 52 F 0.10049497348016 0.63478407530315 0.22358013979404 18.998 53 F 0.39950502651984 0.13478407530316 0.22358013979404 18.998 54 F 0.13478407530316 0.27641986020596 0.89950502651984 18.998 55 F 0.05387488997534 0.61661300837667 0.74315797324093 18.998 56 F 0.27641986020596 0.89950502651984 0.13478407530316 18.998 57 F 0.33640373155651 0.83640373155652 0.66359626844348 18.998 58 F 0.13478407530316 0.22358013979404 0.39950502651984 18.998 59 F 0.89950502651984 0.36521592469684 0.77641986020596 18.998 60 F 0.16359626844348 0.16359626844348 0.16359626844348 18.998 61 F 0.89950502651984 0.13478407530316 0.27641986020596 18.998 62 F 0.55387488997534 0.88338699162333 0.25684202675907 18.998 63 F 0.77641986020596 0.60049497348016 0.86521592469685 18.998 64 F 0.94612511002466 0.38338699162333 0.25684202675907 18.998 65 F 0.36521592469684 0.72358013979404 0.39950502651984 18.998 66 F 0.05387488997534 0.88338699162333 0.24315797324093 18.998 67 F 0.83640373155652 0.66359626844348 0.33640373155651 18.998 68 F 0.75684202675907 0.55387488997534 0.61661300837667 18.998 69 F 0.27641986020596 0.60049497348016 0.63478407530315 18.998 70 F 0.44612511002466 0.11661300837667 0.74315797324093 18.998 71 F 0.61661300837667 0.75684202675907 0.55387488997534 18.998 72 F 0.63478407530315 0.27641986020596 0.60049497348016 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.907730680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.907730680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.907730680000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 2 3 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 3 4 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 4 5 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 5 6 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 6 7 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 7 8 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 8 9 Ta 0.72361436743233 0.72361436743233 0.72361436743233 180.948 > 9 10 Ta 0.77638563256767 0.27638563256767 0.22361436743233 180.948 > 10 11 Ta 0.22361436743233 0.72361436743233 0.77638563256767 180.948 > 11 12 Ta 0.27638563256767 0.22361436743233 0.77638563256767 180.948 > 12 13 Ta 0.77638563256767 0.22361436743233 0.72361436743233 180.948 > 13 14 Ta 0.27638563256767 0.27638563256767 0.27638563256767 180.948 > 14 15 Ta 0.72361436743233 0.77638563256767 0.22361436743233 180.948 > 15 16 Ta 0.22361436743233 0.77638563256767 0.27638563256767 180.948 > 16 17 F 0.60049497348016 0.86521592469685 0.77641986020596 18.998 > 17 18 F 0.44612511002466 0.38338699162333 0.24315797324093 18.998 > 18 19 F 0.74315797324093 0.05387488997534 0.61661300837667 18.998 > 19 20 F 0.22358013979404 0.39950502651984 0.13478407530316 18.998 > 20 21 F 0.16359626844348 0.33640373155651 0.66359626844348 18.998 > 21 22 F 0.38338699162333 0.25684202675907 0.94612511002466 18.998 > 22 23 F 0.88338699162333 0.24315797324093 0.05387488997534 18.998 > 23 24 F 0.11661300837667 0.74315797324093 0.44612511002466 18.998 > 24 25 F 0.72358013979404 0.39950502651984 0.36521592469684 18.998 > 25 26 F 0.11661300837667 0.75684202675907 0.94612511002466 18.998 > 26 27 F 0.55387488997534 0.61661300837667 0.75684202675907 18.998 > 27 28 F 0.86521592469685 0.77641986020596 0.60049497348016 18.998 > 28 29 F 0.39950502651984 0.36521592469684 0.72358013979404 18.998 > 29 30 F 0.63478407530315 0.22358013979404 0.10049497348016 18.998 > 30 31 F 0.86521592469685 0.72358013979404 0.10049497348016 18.998 > 31 32 F 0.83640373155652 0.83640373155652 0.83640373155652 18.998 > 32 33 F 0.75684202675907 0.94612511002466 0.11661300837667 18.998 > 33 34 F 0.33640373155651 0.66359626844348 0.16359626844348 18.998 > 34 35 F 0.61661300837667 0.74315797324093 0.05387488997534 18.998 > 35 36 F 0.24315797324093 0.05387488997534 0.88338699162333 18.998 > 36 37 F 0.77641986020596 0.89950502651984 0.36521592469684 18.998 > 37 38 F 0.25684202675907 0.55387488997534 0.88338699162333 18.998 > 38 39 F 0.10049497348016 0.86521592469685 0.72358013979404 18.998 > 39 40 F 0.24315797324093 0.44612511002466 0.38338699162333 18.998 > 40 41 F 0.25684202675907 0.94612511002466 0.38338699162333 18.998 > 41 42 F 0.22358013979404 0.10049497348016 0.63478407530315 18.998 > 42 43 F 0.94612511002466 0.11661300837667 0.75684202675907 18.998 > 43 44 F 0.60049497348016 0.63478407530315 0.27641986020596 18.998 > 44 45 F 0.66359626844348 0.33640373155651 0.83640373155652 18.998 > 45 46 F 0.36521592469684 0.77641986020596 0.89950502651984 18.998 > 46 47 F 0.72358013979404 0.10049497348016 0.86521592469685 18.998 > 47 48 F 0.66359626844348 0.16359626844348 0.33640373155651 18.998 > 48 49 F 0.88338699162333 0.25684202675907 0.55387488997534 18.998 > 49 50 F 0.38338699162333 0.24315797324093 0.44612511002466 18.998 > 50 51 F 0.74315797324093 0.44612511002466 0.11661300837667 18.998 > 51 52 F 0.10049497348016 0.63478407530315 0.22358013979404 18.998 > 52 53 F 0.39950502651984 0.13478407530316 0.22358013979404 18.998 > 53 54 F 0.13478407530316 0.27641986020596 0.89950502651984 18.998 > 54 55 F 0.05387488997534 0.61661300837667 0.74315797324093 18.998 > 55 56 F 0.27641986020596 0.89950502651984 0.13478407530316 18.998 > 56 57 F 0.33640373155651 0.83640373155652 0.66359626844348 18.998 > 57 58 F 0.13478407530316 0.22358013979404 0.39950502651984 18.998 > 58 59 F 0.89950502651984 0.36521592469684 0.77641986020596 18.998 > 59 60 F 0.16359626844348 0.16359626844348 0.16359626844348 18.998 > 60 61 F 0.89950502651984 0.13478407530316 0.27641986020596 18.998 > 61 62 F 0.55387488997534 0.88338699162333 0.25684202675907 18.998 > 62 63 F 0.77641986020596 0.60049497348016 0.86521592469685 18.998 > 63 64 F 0.94612511002466 0.38338699162333 0.25684202675907 18.998 > 64 65 F 0.36521592469684 0.72358013979404 0.39950502651984 18.998 > 65 66 F 0.05387488997534 0.88338699162333 0.24315797324093 18.998 > 66 67 F 0.83640373155652 0.66359626844348 0.33640373155651 18.998 > 67 68 F 0.75684202675907 0.55387488997534 0.61661300837667 18.998 > 68 69 F 0.27641986020596 0.60049497348016 0.63478407530315 18.998 > 69 70 F 0.44612511002466 0.11661300837667 0.74315797324093 18.998 > 70 71 F 0.61661300837667 0.75684202675907 0.55387488997534 18.998 > 71 72 F 0.63478407530315 0.27641986020596 0.60049497348016 18.998 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6516446 0.0000000 0.0000000 0.0000000 2.6516446 0.0000000 0.0000000 0.0000000 2.6516446 -------------------------- Born effective charges -------------------------- 1 Ba 2.8845475 0.0004408 0.1120151 0.1120151 2.8845475 0.0004408 0.0004408 0.1120151 2.8845475 2 Ba 2.8955486 0.0062866 -0.0777429 0.0777429 2.8955486 -0.0062866 -0.0062866 -0.0777429 2.8955486 3 Ba 2.8955486 -0.0062866 0.0777429 -0.0777429 2.8955486 -0.0062866 0.0062866 -0.0777429 2.8955486 4 Ba 2.8845475 -0.0004408 0.1120151 -0.1120151 2.8845475 -0.0004408 0.0004408 -0.1120151 2.8845475 5 Ba 2.8955486 0.0062866 0.0777429 0.0777429 2.8955486 0.0062866 0.0062866 0.0777429 2.8955486 6 Ba 2.8845475 -0.0004408 -0.1120151 -0.1120151 2.8845475 0.0004408 -0.0004408 0.1120151 2.8845475 7 Ba 2.8955486 -0.0062866 -0.0777429 -0.0777429 2.8955486 0.0062866 -0.0062866 0.0777429 2.8955486 8 Ba 2.8845475 0.0004408 -0.1120151 0.1120151 2.8845475 -0.0004408 -0.0004408 -0.1120151 2.8845475 9 Ta 5.1167275 0.0356351 0.1784029 0.1784029 5.1167275 0.0356351 0.0356351 0.1784029 5.1167275 10 Ta 5.1167275 0.0356351 -0.1784029 0.1784029 5.1167275 -0.0356351 -0.0356351 -0.1784029 5.1167275 11 Ta 5.1167275 0.0356351 -0.1784029 0.1784029 5.1167275 -0.0356351 -0.0356351 -0.1784029 5.1167275 12 Ta 5.1167275 -0.0356351 0.1784029 -0.1784029 5.1167275 -0.0356351 0.0356351 -0.1784029 5.1167275 13 Ta 5.1167275 -0.0356351 -0.1784029 -0.1784029 5.1167275 0.0356351 -0.0356351 0.1784029 5.1167275 14 Ta 5.1167275 0.0356351 0.1784029 0.1784029 5.1167275 0.0356351 0.0356351 0.1784029 5.1167275 15 Ta 5.1167275 -0.0356351 0.1784029 -0.1784029 5.1167275 -0.0356351 0.0356351 -0.1784029 5.1167275 16 Ta 5.1167275 -0.0356351 -0.1784029 -0.1784029 5.1167275 0.0356351 -0.0356351 0.1784029 5.1167275 17 F -1.1141833 0.6171331 0.2583837 0.6318828 -1.3569145 -0.3372201 0.3025450 -0.3551356 -0.8694991 18 F -1.5034516 -0.5446090 0.1742393 -0.5438577 -1.0574951 0.1599218 0.2227440 0.1679954 -1.0218980 19 F -1.0218980 -0.2227440 -0.1679954 -0.1742393 -1.5034516 -0.5446090 -0.1599218 -0.5438577 -1.0574951 20 F -0.8694991 0.3025450 -0.3551356 0.2583837 -1.1141833 0.6171331 -0.3372201 0.6318828 -1.3569145 21 F -1.0833340 0.5143020 -0.5109241 0.5109241 -1.0833340 0.5143020 -0.5143020 0.5109241 -1.0833340 22 F -1.0574951 -0.1599218 -0.5438577 -0.1679954 -1.0218980 -0.2227440 -0.5446090 -0.1742393 -1.5034516 23 F -1.0574951 0.1599218 0.5438577 0.1679954 -1.0218980 -0.2227440 0.5446090 -0.1742393 -1.5034516 24 F -1.0574951 -0.1599218 0.5438577 -0.1679954 -1.0218980 0.2227440 0.5446090 0.1742393 -1.5034516 25 F -0.8694991 0.3025450 0.3551356 0.2583837 -1.1141833 -0.6171331 0.3372201 -0.6318828 -1.3569145 26 F -1.0574951 0.1599218 0.5438577 0.1679954 -1.0218980 -0.2227440 0.5446090 -0.1742393 -1.5034516 27 F -1.5034516 -0.5446090 0.1742393 -0.5438577 -1.0574951 0.1599218 0.2227440 0.1679954 -1.0218980 28 F -1.3569145 -0.3372201 0.6318828 -0.3551356 -0.8694991 0.3025450 0.6171331 0.2583837 -1.1141833 29 F -1.1141833 -0.6171331 0.2583837 -0.6318828 -1.3569145 0.3372201 0.3025450 0.3551356 -0.8694991 30 F -1.3569145 -0.3372201 -0.6318828 -0.3551356 -0.8694991 -0.3025450 -0.6171331 -0.2583837 -1.1141833 31 F -1.3569145 0.3372201 0.6318828 0.3551356 -0.8694991 -0.3025450 0.6171331 -0.2583837 -1.1141833 32 F -1.0833340 -0.5143020 -0.5109241 -0.5109241 -1.0833340 -0.5143020 -0.5143020 -0.5109241 -1.0833340 33 F -1.0218980 -0.2227440 0.1679954 -0.1742393 -1.5034516 0.5446090 0.1599218 0.5438577 -1.0574951 34 F -1.0833340 0.5143020 0.5109241 0.5109241 -1.0833340 -0.5143020 0.5143020 -0.5109241 -1.0833340 35 F -1.0574951 -0.1599218 -0.5438577 -0.1679954 -1.0218980 -0.2227440 -0.5446090 -0.1742393 -1.5034516 36 F -1.0218980 -0.2227440 0.1679954 -0.1742393 -1.5034516 0.5446090 0.1599218 0.5438577 -1.0574951 37 F -0.8694991 -0.3025450 -0.3551356 -0.2583837 -1.1141833 -0.6171331 -0.3372201 -0.6318828 -1.3569145 38 F -1.0218980 0.2227440 -0.1679954 0.1742393 -1.5034516 0.5446090 -0.1599218 0.5438577 -1.0574951 39 F -1.1141833 0.6171331 -0.2583837 0.6318828 -1.3569145 0.3372201 -0.3025450 0.3551356 -0.8694991 40 F -1.0218980 0.2227440 0.1679954 0.1742393 -1.5034516 -0.5446090 0.1599218 -0.5438577 -1.0574951 41 F -1.0218980 -0.2227440 -0.1679954 -0.1742393 -1.5034516 -0.5446090 -0.1599218 -0.5438577 -1.0574951 42 F -0.8694991 -0.3025450 -0.3551356 -0.2583837 -1.1141833 -0.6171331 -0.3372201 -0.6318828 -1.3569145 43 F -1.5034516 0.5446090 -0.1742393 0.5438577 -1.0574951 0.1599218 -0.2227440 0.1679954 -1.0218980 44 F -1.1141833 -0.6171331 0.2583837 -0.6318828 -1.3569145 0.3372201 0.3025450 0.3551356 -0.8694991 45 F -1.0833340 0.5143020 0.5109241 0.5109241 -1.0833340 -0.5143020 0.5143020 -0.5109241 -1.0833340 46 F -1.3569145 -0.3372201 -0.6318828 -0.3551356 -0.8694991 -0.3025450 -0.6171331 -0.2583837 -1.1141833 47 F -0.8694991 -0.3025450 0.3551356 -0.2583837 -1.1141833 0.6171331 0.3372201 0.6318828 -1.3569145 48 F -1.0833340 -0.5143020 0.5109241 -0.5109241 -1.0833340 0.5143020 0.5143020 0.5109241 -1.0833340 49 F -1.0574951 -0.1599218 0.5438577 -0.1679954 -1.0218980 0.2227440 0.5446090 0.1742393 -1.5034516 50 F -1.0574951 0.1599218 -0.5438577 0.1679954 -1.0218980 0.2227440 -0.5446090 0.1742393 -1.5034516 51 F -1.0218980 0.2227440 -0.1679954 0.1742393 -1.5034516 0.5446090 -0.1599218 0.5438577 -1.0574951 52 F -1.1141833 -0.6171331 -0.2583837 -0.6318828 -1.3569145 -0.3372201 -0.3025450 -0.3551356 -0.8694991 53 F -1.1141833 0.6171331 0.2583837 0.6318828 -1.3569145 -0.3372201 0.3025450 -0.3551356 -0.8694991 54 F -1.3569145 0.3372201 0.6318828 0.3551356 -0.8694991 -0.3025450 0.6171331 -0.2583837 -1.1141833 55 F -1.5034516 -0.5446090 -0.1742393 -0.5438577 -1.0574951 -0.1599218 -0.2227440 -0.1679954 -1.0218980 56 F -0.8694991 -0.3025450 0.3551356 -0.2583837 -1.1141833 0.6171331 0.3372201 0.6318828 -1.3569145 57 F -1.0833340 -0.5143020 0.5109241 -0.5109241 -1.0833340 0.5143020 0.5143020 0.5109241 -1.0833340 58 F -1.3569145 -0.3372201 0.6318828 -0.3551356 -0.8694991 0.3025450 0.6171331 0.2583837 -1.1141833 59 F -1.1141833 -0.6171331 -0.2583837 -0.6318828 -1.3569145 -0.3372201 -0.3025450 -0.3551356 -0.8694991 60 F -1.0833340 -0.5143020 -0.5109241 -0.5109241 -1.0833340 -0.5143020 -0.5143020 -0.5109241 -1.0833340 61 F -1.1141833 0.6171331 -0.2583837 0.6318828 -1.3569145 0.3372201 -0.3025450 0.3551356 -0.8694991 62 F -1.5034516 0.5446090 0.1742393 0.5438577 -1.0574951 -0.1599218 0.2227440 -0.1679954 -1.0218980 63 F -0.8694991 0.3025450 -0.3551356 0.2583837 -1.1141833 0.6171331 -0.3372201 0.6318828 -1.3569145 64 F -1.5034516 -0.5446090 -0.1742393 -0.5438577 -1.0574951 -0.1599218 -0.2227440 -0.1679954 -1.0218980 65 F -1.3569145 0.3372201 -0.6318828 0.3551356 -0.8694991 0.3025450 -0.6171331 0.2583837 -1.1141833 66 F -1.5034516 0.5446090 -0.1742393 0.5438577 -1.0574951 0.1599218 -0.2227440 0.1679954 -1.0218980 67 F -1.0833340 0.5143020 -0.5109241 0.5109241 -1.0833340 0.5143020 -0.5143020 0.5109241 -1.0833340 68 F -1.0218980 0.2227440 0.1679954 0.1742393 -1.5034516 -0.5446090 0.1599218 -0.5438577 -1.0574951 69 F -0.8694991 0.3025450 0.3551356 0.2583837 -1.1141833 -0.6171331 0.3372201 -0.6318828 -1.3569145 70 F -1.5034516 0.5446090 0.1742393 0.5438577 -1.0574951 -0.1599218 0.2227440 -0.1679954 -1.0218980 71 F -1.0574951 0.1599218 -0.5438577 0.1679954 -1.0218980 0.2227440 -0.5446090 0.1742393 -1.5034516 72 F -1.3569145 0.3372201 -0.6318828 0.3551356 -0.8694991 0.3025450 -0.6171331 0.2583837 -1.1141833 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyx) -0.00000000 (yyx) -0.00000000 (yxy) Max drift of fc2: 0.00000000 (yz) 0.00000000 (zy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 305, Lambda: 0.07 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: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 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 1.089 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.720 ( 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 3.873 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.479 ( 0.000 0.000 0.000) 0.000 4.479 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 7.177 ( 0.000 0.000 0.000) 0.000 7.295 ( 0.000 0.000 0.000) 0.000 7.295 ( 0.000 0.000 0.000) 0.000 7.295 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.562 ( 0.000 0.000 0.000) 0.000 7.562 ( 0.000 0.000 0.000) 0.000 7.562 ( 0.000 0.000 0.000) 0.000 7.671 ( 0.000 0.000 0.000) 0.000 7.671 ( 0.000 0.000 0.000) 0.000 7.810 ( 0.000 0.000 0.000) 0.000 7.914 ( 0.000 0.000 0.000) 0.000 7.914 ( 0.000 0.000 0.000) 0.000 7.914 ( 0.000 0.000 0.000) 0.000 8.092 ( 0.000 0.000 0.000) 0.000 8.092 ( 0.000 0.000 0.000) 0.000 8.092 ( 0.000 0.000 0.000) 0.000 8.193 ( 0.000 0.000 0.000) 0.000 8.193 ( 0.000 0.000 0.000) 0.000 8.401 ( 0.000 0.000 0.000) 0.000 8.401 ( 0.000 0.000 0.000) 0.000 8.401 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.525 ( 0.000 0.000 0.000) 0.000 8.525 ( 0.000 0.000 0.000) 0.000 8.525 ( 0.000 0.000 0.000) 0.000 8.801 ( 0.000 0.000 0.000) 0.000 8.801 ( 0.000 0.000 0.000) 0.000 8.801 ( 0.000 0.000 0.000) 0.000 8.906 ( 0.000 0.000 0.000) 0.000 8.906 ( 0.000 0.000 0.000) 0.000 8.941 ( 0.000 0.000 0.000) 0.000 8.941 ( 0.000 0.000 0.000) 0.000 8.941 ( 0.000 0.000 0.000) 0.000 8.999 ( 0.000 0.000 0.000) 0.000 8.999 ( 0.000 0.000 0.000) 0.000 9.019 ( 0.000 0.000 0.000) 0.000 9.019 ( 0.000 0.000 0.000) 0.000 9.019 ( 0.000 0.000 0.000) 0.000 9.154 ( 0.000 0.000 0.000) 0.000 9.154 ( 0.000 0.000 0.000) 0.000 9.154 ( 0.000 0.000 0.000) 0.000 9.240 ( 0.000 0.000 0.000) 0.000 9.503 ( 0.000 0.000 0.000) 0.000 9.503 ( 0.000 0.000 0.000) 0.000 9.503 ( 0.000 0.000 0.000) 0.000 9.645 ( 0.000 0.000 0.000) 0.000 9.645 ( 0.000 0.000 0.000) 0.000 9.645 ( 0.000 0.000 0.000) 0.000 9.762 ( 0.000 0.000 0.000) 0.000 9.826 ( 0.000 0.000 0.000) 0.000 10.150 ( 0.000 0.000 0.000) 0.000 10.150 ( 0.000 0.000 0.000) 0.000 10.150 ( 0.000 0.000 0.000) 0.000 10.455 ( 0.000 0.000 0.000) 0.000 10.455 ( 0.000 0.000 0.000) 0.000 10.476 ( 0.000 0.000 0.000) 0.000 10.476 ( 0.000 0.000 0.000) 0.000 10.476 ( 0.000 0.000 0.000) 0.000 10.707 ( 0.000 0.000 0.000) 0.000 10.707 ( 0.000 0.000 0.000) 0.000 10.707 ( 0.000 0.000 0.000) 0.000 11.063 ( 0.000 0.000 0.000) 0.000 11.063 ( 0.000 0.000 0.000) 0.000 11.088 ( 0.000 0.000 0.000) 0.000 11.088 ( 0.000 0.000 0.000) 0.000 11.088 ( 0.000 0.000 0.000) 0.000 11.099 ( 0.000 0.000 0.000) 0.000 11.099 ( 0.000 0.000 0.000) 0.000 11.099 ( 0.000 0.000 0.000) 0.000 13.030 ( 0.000 0.000 0.000) 0.000 13.030 ( 0.000 0.000 0.000) 0.000 13.030 ( 0.000 0.000 0.000) 0.000 13.110 ( 0.000 0.000 0.000) 0.000 13.110 ( 0.000 0.000 0.000) 0.000 13.172 ( 0.000 0.000 0.000) 0.000 13.172 ( 0.000 0.000 0.000) 0.000 13.172 ( 0.000 0.000 0.000) 0.000 13.205 ( 0.000 0.000 0.000) 0.000 13.205 ( 0.000 0.000 0.000) 0.000 13.205 ( 0.000 0.000 0.000) 0.000 13.215 ( 0.000 0.000 0.000) 0.000 13.215 ( 0.000 0.000 0.000) 0.000 13.472 ( 0.000 0.000 0.000) 0.000 13.472 ( 0.000 0.000 0.000) 0.000 13.472 ( 0.000 0.000 0.000) 0.000 13.519 ( 0.000 0.000 0.000) 0.000 14.028 ( 0.000 0.000 0.000) 0.000 14.107 ( 0.000 0.000 0.000) 0.000 14.107 ( 0.000 0.000 0.000) 0.000 14.107 ( 0.000 0.000 0.000) 0.000 14.218 ( 0.000 0.000 0.000) 0.000 14.218 ( 0.000 0.000 0.000) 0.000 14.218 ( 0.000 0.000 0.000) 0.000 15.562 ( 0.000 0.000 0.000) 0.000 15.562 ( 0.000 0.000 0.000) 0.000 15.562 ( 0.000 0.000 0.000) 0.000 15.654 ( 0.000 0.000 0.000) 0.000 15.822 ( 0.000 0.000 0.000) 0.000 15.822 ( 0.000 0.000 0.000) 0.000 15.822 ( 0.000 0.000 0.000) 0.000 16.072 ( 0.000 0.000 0.000) 0.000 16.208 ( 0.000 0.000 0.000) 0.000 16.208 ( 0.000 0.000 0.000) 0.000 16.208 ( 0.000 0.000 0.000) 0.000 16.433 ( 0.000 0.000 0.000) 0.000 16.433 ( 0.000 0.000 0.000) 0.000 16.649 ( 0.000 0.000 0.000) 0.000 16.649 ( 0.000 0.000 0.000) 0.000 16.649 ( 0.000 0.000 0.000) 0.000 16.970 ( 0.000 0.000 0.000) 0.000 16.970 ( 0.000 0.000 0.000) 0.000 16.970 ( 0.000 0.000 0.000) 0.000 17.021 ( 0.000 0.000 0.000) 0.000 17.021 ( 0.000 0.000 0.000) 0.000 18.220 ( 0.000 0.000 0.000) 0.000 18.220 ( 0.000 0.000 0.000) 0.000 18.220 ( 0.000 0.000 0.000) 0.000 19.054 ( 0.000 0.000 0.000) 0.000 19.138 ( 0.000 0.000 0.000) 0.000 19.138 ( 0.000 0.000 0.000) 0.000 19.138 ( 0.000 0.000 0.000) 0.000 19.222 ( 0.000 0.000 0.000) 0.000 19.247 ( 0.000 0.000 0.000) 0.000 19.247 ( 0.000 0.000 0.000) 0.000 19.247 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 20.865 0.000 0.000) 20.865 0.443 ( 21.296 0.000 0.000) 21.296 0.791 ( 37.238 0.000 0.000) 37.238 1.111 ( 2.139 0.000 0.000) 2.139 1.199 ( 9.704 0.000 0.000) 9.704 1.225 ( 11.666 0.000 0.000) 11.666 1.298 ( -4.088 0.000 0.000) 4.088 1.351 ( 0.799 0.000 0.000) 0.799 1.451 ( -6.544 0.000 0.000) 6.544 1.578 ( 3.742 0.000 0.000) 3.742 1.630 ( -5.998 0.000 0.000) 5.998 1.690 ( -2.517 0.000 0.000) 2.517 1.726 ( -6.889 0.000 0.000) 6.889 1.817 ( 5.830 0.000 0.000) 5.830 1.819 ( -1.555 0.000 0.000) 1.555 1.869 ( 2.159 0.000 0.000) 2.159 1.908 ( -0.113 0.000 0.000) 0.113 1.912 ( 3.056 0.000 0.000) 3.056 1.983 ( 7.536 0.000 0.000) 7.536 1.987 ( -5.561 0.000 0.000) 5.561 2.033 ( 2.236 0.000 0.000) 2.236 2.164 ( 1.761 0.000 0.000) 1.761 2.182 ( -5.866 0.000 0.000) 5.866 2.198 ( -4.642 0.000 0.000) 4.642 2.240 ( -4.911 0.000 0.000) 4.911 2.248 ( -5.009 0.000 0.000) 5.009 2.272 ( -2.798 0.000 0.000) 2.798 2.305 ( 2.232 0.000 0.000) 2.232 2.309 ( -1.400 0.000 0.000) 1.400 2.417 ( -2.547 0.000 0.000) 2.547 2.427 ( -6.458 0.000 0.000) 6.458 2.446 ( -8.955 0.000 0.000) 8.955 2.474 ( -2.755 0.000 0.000) 2.755 2.503 ( -1.635 0.000 0.000) 1.635 2.517 ( 5.607 0.000 0.000) 5.607 2.627 ( 2.488 0.000 0.000) 2.488 2.643 ( 2.959 0.000 0.000) 2.959 2.657 ( 5.899 0.000 0.000) 5.899 2.664 ( 7.389 0.000 0.000) 7.389 2.985 ( -3.069 0.000 0.000) 3.069 2.990 ( -2.377 0.000 0.000) 2.377 3.039 ( -3.899 0.000 0.000) 3.899 3.052 ( -5.028 0.000 0.000) 5.028 3.070 ( 3.958 0.000 0.000) 3.958 3.086 ( -3.909 0.000 0.000) 3.909 3.140 ( -2.371 0.000 0.000) 2.371 3.151 ( 0.791 0.000 0.000) 0.791 3.209 ( -1.825 0.000 0.000) 1.825 3.243 ( 4.938 0.000 0.000) 4.938 3.254 ( 3.075 0.000 0.000) 3.075 3.274 ( 4.507 0.000 0.000) 4.507 3.289 ( 6.765 0.000 0.000) 6.765 3.459 ( 1.164 0.000 0.000) 1.164 3.565 ( -4.284 0.000 0.000) 4.284 3.616 ( 0.640 0.000 0.000) 0.640 3.619 ( -4.601 0.000 0.000) 4.601 3.623 ( 1.997 0.000 0.000) 1.997 3.679 ( -0.836 0.000 0.000) 0.836 3.687 ( -0.623 0.000 0.000) 0.623 3.698 ( -1.323 0.000 0.000) 1.323 3.733 ( -1.183 0.000 0.000) 1.183 3.793 ( -0.064 0.000 0.000) 0.064 3.827 ( 5.252 0.000 0.000) 5.252 3.894 ( 1.874 0.000 0.000) 1.874 3.935 ( 4.429 0.000 0.000) 4.429 3.969 ( -1.727 0.000 0.000) 1.727 3.975 ( -2.912 0.000 0.000) 2.912 3.988 ( -1.458 0.000 0.000) 1.458 4.071 ( -2.605 0.000 0.000) 2.605 4.124 ( 2.696 0.000 0.000) 2.696 4.209 ( 7.615 0.000 0.000) 7.615 4.245 ( -1.982 0.000 0.000) 1.982 4.246 ( -3.979 0.000 0.000) 3.979 4.262 ( -0.310 0.000 0.000) 0.310 4.269 ( -1.535 0.000 0.000) 1.535 4.301 ( 1.231 0.000 0.000) 1.231 4.327 ( 1.618 0.000 0.000) 1.618 4.429 ( -4.577 0.000 0.000) 4.577 4.452 ( -6.432 0.000 0.000) 6.432 4.493 ( -2.428 0.000 0.000) 2.428 4.500 ( 1.931 0.000 0.000) 1.931 4.593 ( 4.229 0.000 0.000) 4.229 4.620 ( -4.882 0.000 0.000) 4.882 4.663 ( -1.116 0.000 0.000) 1.116 4.704 ( -1.941 0.000 0.000) 1.941 4.772 ( -0.790 0.000 0.000) 0.790 4.780 ( 0.241 0.000 0.000) 0.241 4.787 ( 0.827 0.000 0.000) 0.827 7.187 ( 0.889 0.000 0.000) 0.889 7.276 ( -1.589 0.000 0.000) 1.589 7.303 ( 0.875 0.000 0.000) 0.875 7.320 ( 1.591 0.000 0.000) 1.591 7.423 ( -1.998 0.000 0.000) 1.998 7.433 ( -1.126 0.000 0.000) 1.126 7.494 ( 4.354 0.000 0.000) 4.354 7.584 ( 1.766 0.000 0.000) 1.766 7.592 ( 2.767 0.000 0.000) 2.767 7.665 ( -0.601 0.000 0.000) 0.601 7.731 ( 5.446 0.000 0.000) 5.446 7.779 ( -3.060 0.000 0.000) 3.060 7.861 ( -4.189 0.000 0.000) 4.189 7.903 ( -0.974 0.000 0.000) 0.974 7.908 ( 0.377 0.000 0.000) 0.377 7.955 ( 3.843 0.000 0.000) 3.843 8.091 ( -0.589 0.000 0.000) 0.589 8.131 ( 3.701 0.000 0.000) 3.701 8.163 ( -2.362 0.000 0.000) 2.362 8.240 ( 3.375 0.000 0.000) 3.375 8.344 ( -2.411 0.000 0.000) 2.411 8.348 ( -3.643 0.000 0.000) 3.643 8.404 ( 0.536 0.000 0.000) 0.536 8.426 ( 1.800 0.000 0.000) 1.800 8.476 ( 3.956 0.000 0.000) 3.956 8.532 ( 0.694 0.000 0.000) 0.694 8.582 ( 4.188 0.000 0.000) 4.188 8.601 ( 3.018 0.000 0.000) 3.018 8.766 ( -3.122 0.000 0.000) 3.122 8.782 ( -1.835 0.000 0.000) 1.835 8.802 ( 0.031 0.000 0.000) 0.031 8.831 ( -5.864 0.000 0.000) 5.864 8.862 ( -4.206 0.000 0.000) 4.206 8.889 ( -1.460 0.000 0.000) 1.460 8.952 ( -3.690 0.000 0.000) 3.690 8.954 ( 1.082 0.000 0.000) 1.082 8.971 ( -1.381 0.000 0.000) 1.381 8.990 ( -3.079 0.000 0.000) 3.079 9.043 ( 1.414 0.000 0.000) 1.414 9.074 ( 3.582 0.000 0.000) 3.582 9.092 ( 3.017 0.000 0.000) 3.017 9.105 ( -3.777 0.000 0.000) 3.777 9.183 ( 3.231 0.000 0.000) 3.231 9.264 ( 1.492 0.000 0.000) 1.492 9.429 ( 1.317 0.000 0.000) 1.317 9.446 ( -3.544 0.000 0.000) 3.544 9.482 ( -1.627 0.000 0.000) 1.627 9.495 ( -0.764 0.000 0.000) 0.764 9.653 ( 0.718 0.000 0.000) 0.718 9.691 ( 4.122 0.000 0.000) 4.122 9.704 ( -1.194 0.000 0.000) 1.194 9.813 ( -0.760 0.000 0.000) 0.760 9.828 ( 5.046 0.000 0.000) 5.046 10.117 ( -3.282 0.000 0.000) 3.282 10.120 ( -2.980 0.000 0.000) 2.980 10.141 ( -1.505 0.000 0.000) 1.505 10.450 ( -0.337 0.000 0.000) 0.337 10.462 ( -1.098 0.000 0.000) 1.098 10.492 ( 1.989 0.000 0.000) 1.989 10.505 ( 4.247 0.000 0.000) 4.247 10.569 ( 8.078 0.000 0.000) 8.078 10.694 ( -1.685 0.000 0.000) 1.685 10.695 ( -1.196 0.000 0.000) 1.196 10.755 ( 4.270 0.000 0.000) 4.270 11.034 ( -2.731 0.000 0.000) 2.731 11.044 ( -3.952 0.000 0.000) 3.952 11.065 ( 0.142 0.000 0.000) 0.142 11.077 ( -0.674 0.000 0.000) 0.674 11.085 ( -1.194 0.000 0.000) 1.194 11.096 ( -0.742 0.000 0.000) 0.742 11.108 ( 0.487 0.000 0.000) 0.487 11.155 ( -0.880 0.000 0.000) 0.880 13.025 ( -0.367 0.000 0.000) 0.367 13.032 ( 0.334 0.000 0.000) 0.334 13.041 ( -0.699 0.000 0.000) 0.699 13.114 ( -0.147 0.000 0.000) 0.147 13.119 ( 0.835 0.000 0.000) 0.835 13.168 ( -0.331 0.000 0.000) 0.331 13.171 ( 0.135 0.000 0.000) 0.135 13.188 ( -0.899 0.000 0.000) 0.899 13.208 ( -0.588 0.000 0.000) 0.588 13.211 ( 0.377 0.000 0.000) 0.377 13.214 ( 0.005 0.000 0.000) 0.005 13.216 ( 0.699 0.000 0.000) 0.699 13.449 ( -0.440 0.000 0.000) 0.440 13.473 ( -0.012 0.000 0.000) 0.012 13.475 ( 0.373 0.000 0.000) 0.373 13.494 ( 1.020 0.000 0.000) 1.020 13.604 ( 6.245 0.000 0.000) 6.245 13.974 ( -3.423 0.000 0.000) 3.423 14.030 ( -4.830 0.000 0.000) 4.830 14.075 ( -3.948 0.000 0.000) 3.948 14.168 ( -3.541 0.000 0.000) 3.541 14.194 ( -2.125 0.000 0.000) 2.125 14.225 ( 4.694 0.000 0.000) 4.694 14.289 ( 4.067 0.000 0.000) 4.067 15.562 ( 0.196 0.000 0.000) 0.196 15.588 ( 2.521 0.000 0.000) 2.521 15.639 ( -1.315 0.000 0.000) 1.315 15.798 ( -2.243 0.000 0.000) 2.243 15.833 ( 0.930 0.000 0.000) 0.930 15.844 ( 1.125 0.000 0.000) 1.125 15.855 ( 2.984 0.000 0.000) 2.984 16.055 ( -1.810 0.000 0.000) 1.810 16.225 ( 1.601 0.000 0.000) 1.601 16.253 ( 4.159 0.000 0.000) 4.159 16.405 ( -2.590 0.000 0.000) 2.590 16.454 ( 2.125 0.000 0.000) 2.125 16.592 ( -4.661 0.000 0.000) 4.661 16.634 ( -1.494 0.000 0.000) 1.494 16.652 ( 1.335 0.000 0.000) 1.335 16.838 ( 0.851 0.000 0.000) 0.851 16.950 ( -1.874 0.000 0.000) 1.874 16.974 ( -4.454 0.000 0.000) 4.454 17.106 ( 11.755 0.000 0.000) 11.755 17.144 ( 10.733 0.000 0.000) 10.733 18.088 ( 0.257 0.000 0.000) 0.257 18.144 ( -7.266 0.000 0.000) 7.266 18.147 ( -7.023 0.000 0.000) 7.023 18.195 ( -2.288 0.000 0.000) 2.288 19.062 ( 0.836 0.000 0.000) 0.836 19.140 ( 0.092 0.000 0.000) 0.092 19.143 ( 0.497 0.000 0.000) 0.497 19.210 ( -1.073 0.000 0.000) 1.073 19.217 ( -2.598 0.000 0.000) 2.598 19.227 ( -1.718 0.000 0.000) 1.718 19.269 ( 1.851 0.000 0.000) 1.851 19.322 ( 0.552 0.000 0.000) 0.552 ======================= Grid point 2 (3/11) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 18.766 0.000 0.000) 18.766 0.845 ( 18.031 0.000 0.000) 18.031 1.121 ( -5.419 0.000 0.000) 5.419 1.149 ( -11.787 0.000 0.000) 11.787 1.296 ( 2.537 0.000 0.000) 2.537 1.369 ( 1.739 0.000 0.000) 1.739 1.389 ( -0.791 0.000 0.000) 0.791 1.390 ( 4.891 0.000 0.000) 4.891 1.530 ( -0.751 0.000 0.000) 0.751 1.546 ( 28.555 0.000 0.000) 28.555 1.611 ( -4.471 0.000 0.000) 4.471 1.658 ( 4.547 0.000 0.000) 4.547 1.694 ( 3.470 0.000 0.000) 3.470 1.768 ( -0.333 0.000 0.000) 0.333 1.871 ( -4.459 0.000 0.000) 4.459 1.914 ( 0.794 0.000 0.000) 0.794 1.934 ( -1.315 0.000 0.000) 1.315 1.936 ( 2.327 0.000 0.000) 2.327 1.943 ( 4.485 0.000 0.000) 4.485 2.015 ( -0.437 0.000 0.000) 0.437 2.047 ( -7.879 0.000 0.000) 7.879 2.058 ( -3.613 0.000 0.000) 3.613 2.126 ( 3.453 0.000 0.000) 3.453 2.144 ( -17.161 0.000 0.000) 17.161 2.176 ( -10.031 0.000 0.000) 10.031 2.187 ( -2.332 0.000 0.000) 2.332 2.207 ( -0.414 0.000 0.000) 0.414 2.240 ( -1.767 0.000 0.000) 1.767 2.257 ( 3.625 0.000 0.000) 3.625 2.301 ( 0.347 0.000 0.000) 0.347 2.392 ( -0.139 0.000 0.000) 0.139 2.396 ( 3.238 0.000 0.000) 3.238 2.412 ( -2.637 0.000 0.000) 2.637 2.459 ( -2.706 0.000 0.000) 2.706 2.652 ( 0.290 0.000 0.000) 0.290 2.654 ( 6.264 0.000 0.000) 6.264 2.662 ( -0.576 0.000 0.000) 0.576 2.728 ( -0.244 0.000 0.000) 0.244 2.806 ( 6.437 0.000 0.000) 6.437 2.916 ( -4.290 0.000 0.000) 4.290 2.935 ( -1.794 0.000 0.000) 1.794 2.951 ( -3.588 0.000 0.000) 3.588 3.006 ( 1.258 0.000 0.000) 1.258 3.031 ( -1.204 0.000 0.000) 1.204 3.094 ( -1.388 0.000 0.000) 1.388 3.135 ( -4.609 0.000 0.000) 4.609 3.155 ( 3.366 0.000 0.000) 3.366 3.179 ( 0.965 0.000 0.000) 0.965 3.299 ( 1.494 0.000 0.000) 1.494 3.312 ( 0.970 0.000 0.000) 0.970 3.372 ( 4.775 0.000 0.000) 4.775 3.430 ( 5.277 0.000 0.000) 5.277 3.472 ( -2.504 0.000 0.000) 2.504 3.493 ( 2.053 0.000 0.000) 2.053 3.551 ( -2.920 0.000 0.000) 2.920 3.574 ( -4.804 0.000 0.000) 4.804 3.670 ( 1.813 0.000 0.000) 1.813 3.684 ( 0.100 0.000 0.000) 0.100 3.692 ( 1.307 0.000 0.000) 1.307 3.704 ( 2.977 0.000 0.000) 2.977 3.723 ( -0.541 0.000 0.000) 0.541 3.764 ( -2.524 0.000 0.000) 2.524 3.917 ( -0.039 0.000 0.000) 0.039 3.918 ( 1.841 0.000 0.000) 1.841 3.948 ( 2.050 0.000 0.000) 2.050 3.953 ( 0.323 0.000 0.000) 0.323 3.976 ( 0.527 0.000 0.000) 0.527 3.992 ( -3.623 0.000 0.000) 3.623 4.026 ( 3.927 0.000 0.000) 3.927 4.113 ( -5.817 0.000 0.000) 5.817 4.211 ( 3.456 0.000 0.000) 3.456 4.241 ( -0.561 0.000 0.000) 0.561 4.264 ( 2.074 0.000 0.000) 2.074 4.280 ( 2.649 0.000 0.000) 2.649 4.285 ( -0.004 0.000 0.000) 0.004 4.308 ( -6.188 0.000 0.000) 6.188 4.318 ( -5.650 0.000 0.000) 5.650 4.341 ( -0.268 0.000 0.000) 0.268 4.377 ( 3.400 0.000 0.000) 3.400 4.441 ( -2.072 0.000 0.000) 2.072 4.536 ( -1.019 0.000 0.000) 1.019 4.553 ( 3.221 0.000 0.000) 3.221 4.596 ( -3.840 0.000 0.000) 3.840 4.621 ( -3.128 0.000 0.000) 3.128 4.705 ( 2.150 0.000 0.000) 2.150 4.745 ( -1.680 0.000 0.000) 1.680 4.791 ( 0.777 0.000 0.000) 0.777 4.799 ( 0.159 0.000 0.000) 0.159 7.210 ( 1.327 0.000 0.000) 1.327 7.241 ( -1.751 0.000 0.000) 1.751 7.331 ( 1.852 0.000 0.000) 1.852 7.361 ( 2.195 0.000 0.000) 2.195 7.375 ( -2.473 0.000 0.000) 2.473 7.402 ( -1.844 0.000 0.000) 1.844 7.596 ( 5.236 0.000 0.000) 5.236 7.620 ( 1.656 0.000 0.000) 1.656 7.648 ( -1.082 0.000 0.000) 1.082 7.668 ( 4.604 0.000 0.000) 4.604 7.697 ( -4.717 0.000 0.000) 4.717 7.768 ( -4.972 0.000 0.000) 4.972 7.844 ( 3.869 0.000 0.000) 3.869 7.882 ( -1.048 0.000 0.000) 1.048 7.941 ( 3.967 0.000 0.000) 3.967 8.044 ( -4.377 0.000 0.000) 4.377 8.045 ( 4.230 0.000 0.000) 4.230 8.113 ( -2.679 0.000 0.000) 2.679 8.226 ( 4.913 0.000 0.000) 4.913 8.283 ( 0.010 0.000 0.000) 0.010 8.296 ( -0.984 0.000 0.000) 0.984 8.304 ( -1.432 0.000 0.000) 1.432 8.425 ( 1.326 0.000 0.000) 1.326 8.445 ( -0.245 0.000 0.000) 0.245 8.562 ( 4.487 0.000 0.000) 4.487 8.568 ( 3.525 0.000 0.000) 3.525 8.639 ( -1.304 0.000 0.000) 1.304 8.682 ( -7.135 0.000 0.000) 7.135 8.686 ( 4.677 0.000 0.000) 4.677 8.715 ( 0.365 0.000 0.000) 0.365 8.757 ( -0.969 0.000 0.000) 0.969 8.773 ( -2.297 0.000 0.000) 2.297 8.831 ( 0.743 0.000 0.000) 0.743 8.856 ( -1.589 0.000 0.000) 1.589 8.866 ( -3.696 0.000 0.000) 3.696 8.889 ( -5.712 0.000 0.000) 5.712 8.960 ( 0.189 0.000 0.000) 0.189 8.968 ( -0.110 0.000 0.000) 0.110 9.056 ( -0.628 0.000 0.000) 0.628 9.057 ( 0.004 0.000 0.000) 0.004 9.123 ( 0.726 0.000 0.000) 0.726 9.124 ( 1.005 0.000 0.000) 1.005 9.245 ( 1.738 0.000 0.000) 1.738 9.262 ( -0.822 0.000 0.000) 0.822 9.434 ( 1.380 0.000 0.000) 1.380 9.455 ( -0.882 0.000 0.000) 0.882 9.456 ( 1.219 0.000 0.000) 1.219 9.477 ( -0.930 0.000 0.000) 0.930 9.670 ( 0.826 0.000 0.000) 0.826 9.685 ( -0.784 0.000 0.000) 0.784 9.789 ( 4.564 0.000 0.000) 4.564 9.818 ( 1.047 0.000 0.000) 1.047 9.948 ( 6.530 0.000 0.000) 6.530 10.035 ( -3.592 0.000 0.000) 3.592 10.041 ( -3.891 0.000 0.000) 3.891 10.072 ( -5.222 0.000 0.000) 5.222 10.443 ( -0.262 0.000 0.000) 0.262 10.444 ( -0.451 0.000 0.000) 0.451 10.559 ( 4.210 0.000 0.000) 4.210 10.594 ( 4.045 0.000 0.000) 4.045 10.641 ( -3.552 0.000 0.000) 3.552 10.659 ( -2.432 0.000 0.000) 2.432 10.756 ( 9.539 0.000 0.000) 9.539 10.858 ( 5.468 0.000 0.000) 5.468 10.930 ( -7.312 0.000 0.000) 7.312 10.960 ( -4.471 0.000 0.000) 4.471 11.066 ( -0.319 0.000 0.000) 0.319 11.067 ( -0.015 0.000 0.000) 0.015 11.068 ( -0.208 0.000 0.000) 0.208 11.075 ( -1.026 0.000 0.000) 1.026 11.118 ( 0.556 0.000 0.000) 0.556 11.134 ( -1.063 0.000 0.000) 1.063 13.020 ( -0.017 0.000 0.000) 0.017 13.026 ( -0.625 0.000 0.000) 0.625 13.048 ( 1.335 0.000 0.000) 1.335 13.085 ( -2.159 0.000 0.000) 2.159 13.139 ( 1.056 0.000 0.000) 1.056 13.158 ( -0.730 0.000 0.000) 0.730 13.179 ( 0.608 0.000 0.000) 0.608 13.194 ( -0.781 0.000 0.000) 0.781 13.195 ( 1.121 0.000 0.000) 1.121 13.212 ( -0.372 0.000 0.000) 0.372 13.218 ( 0.335 0.000 0.000) 0.335 13.223 ( -0.032 0.000 0.000) 0.032 13.456 ( 0.745 0.000 0.000) 0.745 13.469 ( -0.432 0.000 0.000) 0.432 13.490 ( 1.027 0.000 0.000) 1.027 13.505 ( -0.130 0.000 0.000) 0.130 13.753 ( 8.371 0.000 0.000) 8.371 13.928 ( -0.693 0.000 0.000) 0.693 13.933 ( -8.954 0.000 0.000) 8.954 13.950 ( -2.760 0.000 0.000) 2.760 14.131 ( -0.233 0.000 0.000) 0.233 14.150 ( -1.873 0.000 0.000) 1.873 14.309 ( 3.193 0.000 0.000) 3.193 14.339 ( 0.533 0.000 0.000) 0.533 15.576 ( 1.187 0.000 0.000) 1.187 15.607 ( -1.741 0.000 0.000) 1.741 15.657 ( 4.016 0.000 0.000) 4.016 15.737 ( -3.690 0.000 0.000) 3.690 15.852 ( 0.827 0.000 0.000) 0.827 15.860 ( 0.241 0.000 0.000) 0.241 15.927 ( 3.777 0.000 0.000) 3.777 16.000 ( -3.372 0.000 0.000) 3.372 16.272 ( 2.978 0.000 0.000) 2.978 16.340 ( -3.572 0.000 0.000) 3.572 16.361 ( 6.080 0.000 0.000) 6.080 16.484 ( -5.897 0.000 0.000) 5.897 16.515 ( 3.640 0.000 0.000) 3.640 16.587 ( -3.137 0.000 0.000) 3.137 16.723 ( 5.521 0.000 0.000) 5.521 16.855 ( -6.868 0.000 0.000) 6.868 16.863 ( 1.665 0.000 0.000) 1.665 16.905 ( -2.344 0.000 0.000) 2.344 17.362 ( 10.725 0.000 0.000) 10.725 17.377 ( 9.458 0.000 0.000) 9.458 17.965 ( -8.074 0.000 0.000) 8.074 17.970 ( -8.291 0.000 0.000) 8.291 18.103 ( 1.308 0.000 0.000) 1.308 18.142 ( -2.530 0.000 0.000) 2.530 19.088 ( 1.769 0.000 0.000) 1.769 19.129 ( -1.739 0.000 0.000) 1.739 19.159 ( 1.095 0.000 0.000) 1.095 19.176 ( -0.406 0.000 0.000) 0.406 19.185 ( -1.346 0.000 0.000) 1.346 19.192 ( -1.501 0.000 0.000) 1.501 19.307 ( 1.612 0.000 0.000) 1.612 19.326 ( -0.274 0.000 0.000) 0.274 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 11.544 13.588 0.000) 17.830 0.598 ( 14.246 13.343 0.000) 19.519 1.051 ( 18.989 18.620 0.000) 26.595 1.185 ( -1.400 -0.396 0.000) 1.455 1.190 ( 6.762 3.557 0.000) 7.641 1.267 ( 6.971 11.841 0.000) 13.741 1.332 ( 0.972 -2.440 0.000) 2.627 1.420 ( 7.591 6.908 0.000) 10.264 1.453 ( -2.008 -2.284 0.000) 3.041 1.523 ( -1.182 -0.282 0.000) 1.215 1.594 ( -3.164 -6.619 0.000) 7.337 1.706 ( -3.040 -3.470 0.000) 4.614 1.725 ( -3.307 3.839 0.000) 5.067 1.791 ( 4.830 0.526 0.000) 4.858 1.815 ( -4.210 -0.332 0.000) 4.223 1.875 ( 0.762 1.114 0.000) 1.349 1.914 ( 4.147 -1.614 0.000) 4.450 1.930 ( -1.843 -3.748 0.000) 4.176 1.954 ( -1.980 3.819 0.000) 4.302 2.017 ( 6.019 1.183 0.000) 6.134 2.049 ( -6.051 -5.447 0.000) 8.141 2.098 ( -2.466 3.654 0.000) 4.409 2.165 ( -5.045 -1.924 0.000) 5.400 2.187 ( 2.261 -3.027 0.000) 3.778 2.202 ( -0.471 -0.234 0.000) 0.526 2.232 ( -0.643 -1.284 0.000) 1.436 2.241 ( -0.500 -0.938 0.000) 1.063 2.279 ( -2.684 0.100 0.000) 2.686 2.322 ( -3.723 -4.319 0.000) 5.702 2.373 ( -2.727 -4.590 0.000) 5.339 2.385 ( 0.074 1.620 0.000) 1.622 2.448 ( -3.754 -1.132 0.000) 3.920 2.462 ( -3.087 -2.230 0.000) 3.808 2.519 ( 7.266 -1.644 0.000) 7.450 2.583 ( -3.490 3.686 0.000) 5.076 2.617 ( 5.882 -1.486 0.000) 6.067 2.684 ( 1.538 4.738 0.000) 4.981 2.693 ( 2.838 1.488 0.000) 3.204 2.703 ( 3.213 4.935 0.000) 5.889 2.954 ( -2.311 -2.745 0.000) 3.588 2.986 ( -1.986 -1.572 0.000) 2.533 3.011 ( -3.376 -2.891 0.000) 4.445 3.044 ( -0.827 2.297 0.000) 2.442 3.055 ( -0.783 -1.174 0.000) 1.411 3.085 ( 2.609 -1.161 0.000) 2.856 3.148 ( -1.422 0.599 0.000) 1.543 3.166 ( -0.137 -1.557 0.000) 1.563 3.262 ( 4.087 3.315 0.000) 5.262 3.273 ( 1.536 1.084 0.000) 1.880 3.291 ( 3.610 3.513 0.000) 5.037 3.319 ( 4.578 2.401 0.000) 5.169 3.327 ( 1.078 6.336 0.000) 6.427 3.408 ( -0.710 -1.570 0.000) 1.723 3.587 ( -4.296 2.353 0.000) 4.899 3.588 ( 1.209 -2.949 0.000) 3.187 3.614 ( -0.218 -1.939 0.000) 1.952 3.617 ( -3.846 0.072 0.000) 3.847 3.669 ( 0.411 -1.479 0.000) 1.535 3.689 ( -0.511 -0.024 0.000) 0.512 3.691 ( 4.200 -3.415 0.000) 5.413 3.737 ( -0.406 -1.462 0.000) 1.517 3.793 ( 0.991 0.983 0.000) 1.396 3.799 ( -1.519 2.906 0.000) 3.280 3.908 ( -1.209 0.158 0.000) 1.220 3.934 ( -2.033 -1.583 0.000) 2.576 3.943 ( 1.729 0.215 0.000) 1.743 3.969 ( -1.634 0.348 0.000) 1.670 3.982 ( 1.451 1.296 0.000) 1.945 4.068 ( -0.278 -4.798 0.000) 4.806 4.135 ( -5.390 2.333 0.000) 5.873 4.188 ( 3.272 -1.471 0.000) 3.587 4.195 ( -1.613 -1.391 0.000) 2.130 4.236 ( -0.228 -3.012 0.000) 3.021 4.270 ( -2.602 0.637 0.000) 2.679 4.278 ( 0.590 1.744 0.000) 1.841 4.289 ( 1.413 -1.591 0.000) 2.128 4.341 ( 0.480 4.027 0.000) 4.055 4.378 ( -3.199 -4.616 0.000) 5.616 4.472 ( 2.163 -3.118 0.000) 3.795 4.503 ( -0.697 1.663 0.000) 1.803 4.504 ( -1.187 -0.977 0.000) 1.538 4.558 ( -1.828 0.533 0.000) 1.904 4.621 ( 0.803 -4.978 0.000) 5.043 4.636 ( -3.093 0.792 0.000) 3.193 4.688 ( -1.399 0.416 0.000) 1.460 4.726 ( -2.724 -1.718 0.000) 3.220 4.758 ( -0.451 -1.995 0.000) 2.046 4.804 ( -0.036 -0.129 0.000) 0.134 7.197 ( 0.921 0.953 0.000) 1.325 7.286 ( -1.510 0.969 0.000) 1.794 7.293 ( 1.419 -1.397 0.000) 1.991 7.343 ( 1.823 2.124 0.000) 2.799 7.410 ( -1.191 -1.966 0.000) 2.299 7.472 ( -2.018 4.211 0.000) 4.669 7.481 ( 3.914 -1.403 0.000) 4.158 7.595 ( 1.883 1.720 0.000) 2.550 7.611 ( 1.520 2.585 0.000) 2.999 7.698 ( 2.453 0.005 0.000) 2.453 7.751 ( -2.640 -2.872 0.000) 3.901 7.777 ( 3.765 5.257 0.000) 6.466 7.859 ( -0.496 -3.122 0.000) 3.161 7.907 ( -3.513 3.784 0.000) 5.163 7.917 ( 0.996 0.541 0.000) 1.134 7.955 ( 3.614 -0.413 0.000) 3.637 8.101 ( 2.360 -1.821 0.000) 2.981 8.116 ( -1.453 2.795 0.000) 3.151 8.156 ( -1.728 -2.468 0.000) 3.013 8.235 ( -0.358 1.647 0.000) 1.685 8.326 ( -0.820 -1.631 0.000) 1.825 8.373 ( 1.849 -2.771 0.000) 3.331 8.399 ( -0.820 3.166 0.000) 3.270 8.436 ( 1.630 1.378 0.000) 2.134 8.506 ( 2.522 2.532 0.000) 3.574 8.566 ( -0.121 3.688 0.000) 3.690 8.581 ( 3.827 -0.130 0.000) 3.829 8.640 ( 3.128 3.682 0.000) 4.832 8.754 ( -2.622 -1.137 0.000) 2.858 8.771 ( 0.507 -3.024 0.000) 3.066 8.783 ( -1.745 0.025 0.000) 1.746 8.800 ( -4.243 -2.859 0.000) 5.116 8.834 ( -1.214 -4.049 0.000) 4.228 8.869 ( -4.821 0.666 0.000) 4.866 8.899 ( 1.013 -3.663 0.000) 3.801 8.927 ( -2.367 -2.956 0.000) 3.787 8.963 ( -1.874 -1.088 0.000) 2.167 9.035 ( 0.770 0.566 0.000) 0.956 9.038 ( -3.254 3.745 0.000) 4.961 9.093 ( 5.992 -1.986 0.000) 6.313 9.114 ( -1.760 1.226 0.000) 2.145 9.153 ( 0.451 4.659 0.000) 4.681 9.159 ( 3.203 -3.815 0.000) 4.981 9.270 ( 0.595 -0.538 0.000) 0.802 9.386 ( -1.720 0.554 0.000) 1.807 9.413 ( -3.436 -2.625 0.000) 4.324 9.459 ( -0.815 -1.531 0.000) 1.734 9.481 ( -1.307 -0.613 0.000) 1.443 9.688 ( 0.051 3.406 0.000) 3.407 9.698 ( 1.419 0.493 0.000) 1.502 9.724 ( 3.264 0.896 0.000) 3.385 9.806 ( -0.204 -0.496 0.000) 0.536 9.854 ( 2.750 2.852 0.000) 3.962 10.086 ( -2.728 -3.189 0.000) 4.197 10.110 ( -1.594 -2.998 0.000) 3.396 10.111 ( -3.220 -1.494 0.000) 3.550 10.488 ( 2.802 1.194 0.000) 3.046 10.496 ( 0.053 2.872 0.000) 2.873 10.511 ( 1.967 2.438 0.000) 3.132 10.539 ( 4.279 1.788 0.000) 4.638 10.606 ( 5.101 5.836 0.000) 7.751 10.682 ( -1.131 -1.124 0.000) 1.595 10.738 ( 3.868 -1.579 0.000) 4.178 10.744 ( -1.231 4.234 0.000) 4.409 11.014 ( -3.112 -0.715 0.000) 3.193 11.016 ( -2.371 -2.130 0.000) 3.187 11.036 ( -0.644 -3.559 0.000) 3.617 11.054 ( -2.152 -0.859 0.000) 2.318 11.081 ( -0.271 -0.841 0.000) 0.883 11.095 ( 0.031 -1.008 0.000) 1.008 11.107 ( -0.421 0.033 0.000) 0.422 11.149 ( -0.931 -0.747 0.000) 1.194 13.022 ( -0.730 -0.018 0.000) 0.730 13.028 ( -0.409 -0.405 0.000) 0.575 13.031 ( -0.123 -0.749 0.000) 0.759 13.116 ( -0.457 -1.087 0.000) 1.179 13.131 ( 0.980 1.165 0.000) 1.522 13.151 ( -0.573 0.061 0.000) 0.576 13.158 ( -1.421 -0.552 0.000) 1.525 13.173 ( 0.506 -0.110 0.000) 0.517 13.201 ( -0.338 -0.598 0.000) 0.687 13.212 ( -0.054 0.112 0.000) 0.124 13.230 ( 1.123 0.452 0.000) 1.211 13.246 ( 0.733 0.766 0.000) 1.060 13.456 ( 0.660 0.669 0.000) 0.940 13.472 ( 0.268 0.525 0.000) 0.590 13.482 ( 0.594 0.362 0.000) 0.696 13.506 ( 0.513 0.755 0.000) 0.913 13.652 ( 4.588 4.492 0.000) 6.421 13.943 ( -2.006 -2.093 0.000) 2.899 14.017 ( -4.001 -1.854 0.000) 4.410 14.022 ( -1.983 -3.989 0.000) 4.455 14.149 ( -0.993 -3.345 0.000) 3.489 14.199 ( -1.746 3.745 0.000) 4.132 14.256 ( 3.574 -3.056 0.000) 4.703 14.296 ( -0.171 3.355 0.000) 3.360 15.589 ( 0.158 2.568 0.000) 2.573 15.598 ( 2.786 0.058 0.000) 2.787 15.627 ( -0.681 -0.800 0.000) 1.050 15.794 ( -0.988 -1.620 0.000) 1.897 15.810 ( 1.559 1.379 0.000) 2.081 15.850 ( -0.027 2.649 0.000) 2.649 15.921 ( 2.915 1.238 0.000) 3.167 16.044 ( -1.059 -1.268 0.000) 1.652 16.196 ( 0.724 0.032 0.000) 0.725 16.265 ( 0.897 3.725 0.000) 3.832 16.436 ( 1.805 -2.091 0.000) 2.762 16.536 ( -3.281 -2.936 0.000) 4.403 16.556 ( 3.278 6.000 0.000) 6.837 16.655 ( 3.241 0.214 0.000) 3.248 16.670 ( -0.556 1.188 0.000) 1.312 16.849 ( -0.317 1.362 0.000) 1.399 16.973 ( -1.483 -0.692 0.000) 1.637 17.047 ( 11.133 -4.412 0.000) 11.976 17.051 ( -3.899 8.002 0.000) 8.901 17.201 ( 5.613 7.173 0.000) 9.108 18.027 ( -2.684 -2.715 0.000) 3.817 18.067 ( -6.837 -7.221 0.000) 9.944 18.118 ( -7.257 -2.627 0.000) 7.718 18.123 ( -2.598 -6.853 0.000) 7.329 19.071 ( 0.896 0.893 0.000) 1.265 19.147 ( 0.648 0.329 0.000) 0.726 19.147 ( 0.304 0.365 0.000) 0.475 19.191 ( -1.860 -0.792 0.000) 2.022 19.203 ( -1.105 -2.009 0.000) 2.293 19.238 ( -1.870 1.749 0.000) 2.560 19.248 ( 1.799 -1.854 0.000) 2.583 19.323 ( -0.208 -0.064 0.000) 0.218 ======================= Grid point 7 (5/11) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 14.098 3.145 0.000) 14.444 0.907 ( 14.796 6.179 0.000) 16.034 1.103 ( -8.191 -2.047 0.000) 8.443 1.155 ( -6.614 3.486 0.000) 7.476 1.345 ( 0.984 -3.534 0.000) 3.669 1.355 ( 3.538 -3.677 0.000) 5.103 1.417 ( 1.597 8.251 0.000) 8.404 1.478 ( 5.384 -1.461 0.000) 5.578 1.507 ( -2.769 6.844 0.000) 7.383 1.540 ( -1.975 -5.654 0.000) 5.989 1.664 ( 13.773 4.702 0.000) 14.554 1.678 ( 3.492 -0.090 0.000) 3.493 1.706 ( 6.902 7.686 0.000) 10.330 1.787 ( -0.136 1.001 0.000) 1.010 1.829 ( -2.524 -4.842 0.000) 5.460 1.860 ( -4.064 -0.112 0.000) 4.065 1.869 ( -3.805 -1.668 0.000) 4.155 1.920 ( -0.726 -2.659 0.000) 2.756 1.955 ( 3.149 -1.183 0.000) 3.364 2.010 ( -0.776 1.856 0.000) 2.012 2.047 ( 2.904 -3.962 0.000) 4.912 2.071 ( -4.551 2.605 0.000) 5.244 2.108 ( 3.994 -0.525 0.000) 4.028 2.161 ( -6.368 -1.160 0.000) 6.473 2.167 ( -6.087 0.298 0.000) 6.094 2.211 ( -3.088 -1.187 0.000) 3.308 2.220 ( 0.182 0.996 0.000) 1.013 2.257 ( -3.132 4.486 0.000) 5.471 2.259 ( 0.013 -1.357 0.000) 1.358 2.285 ( -4.086 -1.835 0.000) 4.479 2.404 ( 1.092 1.861 0.000) 2.158 2.410 ( 0.459 0.828 0.000) 0.947 2.434 ( 4.055 3.648 0.000) 5.455 2.514 ( -3.574 3.187 0.000) 4.789 2.665 ( 5.379 1.399 0.000) 5.558 2.697 ( 1.959 0.496 0.000) 2.021 2.705 ( -0.571 3.377 0.000) 3.425 2.722 ( 0.790 -0.388 0.000) 0.880 2.779 ( 4.812 0.192 0.000) 4.816 2.881 ( -4.801 -2.181 0.000) 5.273 2.924 ( -2.563 -0.749 0.000) 2.670 2.937 ( -3.573 -0.397 0.000) 3.595 3.026 ( -0.487 -0.487 0.000) 0.689 3.042 ( -0.537 1.106 0.000) 1.229 3.113 ( 0.178 1.453 0.000) 1.464 3.147 ( -1.712 0.360 0.000) 1.750 3.164 ( 3.916 0.711 0.000) 3.980 3.243 ( -4.142 3.234 0.000) 5.255 3.324 ( 2.695 3.803 0.000) 4.661 3.345 ( 1.959 2.487 0.000) 3.166 3.393 ( 3.904 2.029 0.000) 4.400 3.408 ( 3.427 -0.463 0.000) 3.458 3.456 ( 2.454 -2.880 0.000) 3.784 3.492 ( -3.548 1.617 0.000) 3.899 3.556 ( -2.616 1.074 0.000) 2.828 3.557 ( -3.113 -0.940 0.000) 3.251 3.643 ( 2.917 -3.355 0.000) 4.445 3.680 ( -0.304 -1.235 0.000) 1.272 3.700 ( 2.116 0.433 0.000) 2.160 3.731 ( -0.633 -0.180 0.000) 0.659 3.734 ( 0.739 2.627 0.000) 2.729 3.760 ( -2.272 1.209 0.000) 2.574 3.867 ( 3.851 -5.426 0.000) 6.653 3.905 ( -1.657 -2.827 0.000) 3.277 3.907 ( 0.576 -1.027 0.000) 1.177 3.908 ( -0.200 -1.143 0.000) 1.161 3.982 ( 1.120 -0.169 0.000) 1.133 4.023 ( 1.671 1.154 0.000) 2.031 4.028 ( -3.487 -4.158 0.000) 5.427 4.063 ( -2.140 -0.340 0.000) 2.167 4.169 ( -0.601 -2.029 0.000) 2.116 4.214 ( -3.243 -4.879 0.000) 5.859 4.224 ( 2.145 -1.341 0.000) 2.530 4.225 ( 0.333 -2.384 0.000) 2.407 4.254 ( -2.295 -4.056 0.000) 4.661 4.286 ( -2.068 0.013 0.000) 2.068 4.377 ( 3.497 6.335 0.000) 7.236 4.415 ( 3.687 2.161 0.000) 4.273 4.446 ( -0.992 3.258 0.000) 3.405 4.461 ( -3.071 2.768 0.000) 4.134 4.533 ( 3.526 -2.075 0.000) 4.091 4.548 ( -1.457 -2.387 0.000) 2.797 4.552 ( -3.538 2.487 0.000) 4.325 4.611 ( -3.270 -2.049 0.000) 3.858 4.658 ( 0.705 -3.124 0.000) 3.203 4.686 ( -1.566 -4.351 0.000) 4.624 4.772 ( 1.222 -2.101 0.000) 2.430 4.793 ( -0.838 -1.497 0.000) 1.716 7.221 ( 1.345 1.087 0.000) 1.730 7.251 ( -1.699 1.096 0.000) 2.022 7.331 ( 2.284 -1.282 0.000) 2.619 7.377 ( -2.063 -1.715 0.000) 2.683 7.382 ( 1.936 2.936 0.000) 3.517 7.425 ( -2.369 3.691 0.000) 4.386 7.571 ( 4.564 -1.922 0.000) 4.952 7.632 ( -0.268 1.135 0.000) 1.167 7.642 ( 2.038 1.166 0.000) 2.348 7.684 ( -3.319 -1.573 0.000) 3.673 7.744 ( 2.483 3.168 0.000) 4.025 7.809 ( -3.722 2.784 0.000) 4.647 7.859 ( 2.393 2.644 0.000) 3.566 7.873 ( -0.228 0.368 0.000) 0.433 7.948 ( 3.775 0.771 0.000) 3.853 8.043 ( 4.512 -0.495 0.000) 4.539 8.051 ( -4.835 1.062 0.000) 4.950 8.117 ( -2.532 -0.797 0.000) 2.654 8.170 ( 3.081 -3.413 0.000) 4.598 8.209 ( -1.565 -1.964 0.000) 2.511 8.333 ( 2.077 0.864 0.000) 2.250 8.386 ( -1.635 3.563 0.000) 3.920 8.422 ( 2.574 -0.433 0.000) 2.610 8.451 ( -0.310 1.228 0.000) 1.266 8.561 ( 2.936 0.826 0.000) 3.050 8.594 ( 3.172 2.341 0.000) 3.942 8.634 ( -1.566 -0.892 0.000) 1.802 8.678 ( -5.126 0.122 0.000) 5.128 8.717 ( 0.490 0.410 0.000) 0.639 8.720 ( 3.792 3.058 0.000) 4.871 8.754 ( -0.645 -0.011 0.000) 0.645 8.777 ( -1.765 -0.045 0.000) 1.766 8.793 ( -0.566 -2.510 0.000) 2.573 8.815 ( -0.977 -3.655 0.000) 3.784 8.860 ( -2.577 -1.391 0.000) 2.928 8.897 ( -3.544 -1.821 0.000) 3.984 8.949 ( -0.104 -1.617 0.000) 1.621 8.952 ( -1.903 0.812 0.000) 2.069 9.046 ( 0.453 0.812 0.000) 0.930 9.066 ( -1.704 2.248 0.000) 2.821 9.159 ( 1.332 1.827 0.000) 2.261 9.174 ( 0.077 2.672 0.000) 2.673 9.240 ( 3.624 -3.920 0.000) 5.339 9.276 ( -0.351 -1.181 0.000) 1.232 9.364 ( -0.744 -3.806 0.000) 3.878 9.367 ( -0.594 -2.400 0.000) 2.472 9.453 ( -0.042 -1.444 0.000) 1.445 9.458 ( -0.718 -0.986 0.000) 1.219 9.695 ( 0.446 2.528 0.000) 2.567 9.702 ( -0.244 1.792 0.000) 1.808 9.810 ( 3.743 1.106 0.000) 3.903 9.824 ( 1.715 0.169 0.000) 1.724 9.937 ( 5.107 -0.792 0.000) 5.168 10.018 ( -3.319 -2.178 0.000) 3.970 10.029 ( -3.730 -1.070 0.000) 3.881 10.047 ( -4.381 -2.292 0.000) 4.945 10.496 ( 0.121 4.365 0.000) 4.367 10.501 ( -0.198 4.712 0.000) 4.716 10.588 ( 3.877 1.101 0.000) 4.030 10.622 ( 4.257 3.794 0.000) 5.702 10.649 ( -2.229 0.052 0.000) 2.229 10.700 ( -3.166 4.253 0.000) 5.302 10.764 ( 8.783 1.103 0.000) 8.852 10.833 ( 5.108 -2.225 0.000) 5.571 10.923 ( -6.418 -1.016 0.000) 6.498 10.934 ( -4.893 -1.500 0.000) 5.118 11.026 ( -0.213 -2.695 0.000) 2.704 11.029 ( -0.541 -1.972 0.000) 2.045 11.082 ( 0.482 0.002 0.000) 0.482 11.095 ( -0.626 -0.129 0.000) 0.639 11.099 ( 0.432 -1.603 0.000) 1.660 11.120 ( -1.594 -1.038 0.000) 1.902 13.011 ( -0.266 -0.502 0.000) 0.568 13.014 ( -0.519 -0.727 0.000) 0.894 13.043 ( 1.132 -0.903 0.000) 1.448 13.078 ( -2.334 -1.509 0.000) 2.779 13.141 ( 0.359 0.967 0.000) 1.031 13.146 ( -0.120 0.212 0.000) 0.244 13.170 ( 1.375 -0.175 0.000) 1.386 13.189 ( 0.954 -0.097 0.000) 0.959 13.192 ( -0.721 -0.296 0.000) 0.779 13.205 ( -0.583 -0.096 0.000) 0.591 13.247 ( 0.477 0.811 0.000) 0.941 13.251 ( -0.022 1.164 0.000) 1.164 13.469 ( 0.569 1.140 0.000) 1.274 13.477 ( -0.070 0.780 0.000) 0.783 13.497 ( 0.850 0.541 0.000) 1.008 13.509 ( -0.262 0.407 0.000) 0.484 13.777 ( 7.458 2.310 0.000) 7.807 13.919 ( -0.058 -0.734 0.000) 0.736 13.930 ( -6.772 -0.423 0.000) 6.785 13.947 ( -2.614 -0.642 0.000) 2.692 14.135 ( -0.069 -0.752 0.000) 0.755 14.154 ( -1.959 2.207 0.000) 2.951 14.306 ( 1.201 -3.056 0.000) 3.283 14.307 ( 0.834 -0.560 0.000) 1.004 15.596 ( 0.553 2.080 0.000) 2.152 15.609 ( -0.618 0.446 0.000) 0.762 15.673 ( 3.853 0.768 0.000) 3.929 15.748 ( -3.302 0.176 0.000) 3.307 15.852 ( 1.586 0.782 0.000) 1.768 15.860 ( 0.534 1.344 0.000) 1.446 15.966 ( 2.052 2.010 0.000) 2.872 16.011 ( -2.158 0.414 0.000) 2.197 16.241 ( 2.610 -2.082 0.000) 3.338 16.273 ( -0.431 0.714 0.000) 0.834 16.472 ( 1.469 -2.731 0.000) 3.101 16.491 ( -1.073 -1.234 0.000) 1.636 16.580 ( 0.583 11.309 0.000) 11.324 16.623 ( -3.236 4.369 0.000) 5.437 16.741 ( 5.779 2.113 0.000) 6.153 16.878 ( -6.889 3.871 0.000) 7.902 16.890 ( 3.937 2.339 0.000) 4.579 16.974 ( -3.973 4.828 0.000) 6.253 17.297 ( 10.752 -6.267 0.000) 12.445 17.349 ( 6.057 -2.432 0.000) 6.527 17.909 ( -6.385 -5.053 0.000) 8.143 17.937 ( -8.379 -2.947 0.000) 8.882 18.017 ( 1.084 -6.795 0.000) 6.880 18.062 ( -3.032 -7.315 0.000) 7.918 19.098 ( 1.775 0.918 0.000) 1.999 19.140 ( -2.079 0.777 0.000) 2.220 19.159 ( 0.144 -0.695 0.000) 0.710 19.162 ( 0.556 0.104 0.000) 0.565 19.184 ( -0.321 -0.365 0.000) 0.486 19.203 ( -1.601 1.240 0.000) 2.025 19.287 ( 1.804 -1.798 0.000) 2.547 19.314 ( -0.800 -1.165 0.000) 1.413 ======================= Grid point 11 (6/11) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 3.456 15.215 0.000) 15.602 0.906 ( 7.065 15.806 0.000) 17.313 1.150 ( 1.872 -9.049 0.000) 9.241 1.176 ( 1.809 -7.778 0.000) 7.986 1.262 ( -4.951 2.010 0.000) 5.344 1.310 ( 2.179 7.695 0.000) 7.998 1.388 ( -4.984 -7.938 0.000) 9.373 1.410 ( 1.013 -0.726 0.000) 1.247 1.586 ( 6.629 4.015 0.000) 7.750 1.619 ( -0.256 9.611 0.000) 9.614 1.641 ( 2.213 -2.296 0.000) 3.189 1.667 ( 7.199 19.228 0.000) 20.532 1.708 ( 0.834 -1.608 0.000) 1.811 1.793 ( 1.452 -3.449 0.000) 3.742 1.805 ( -6.703 0.430 0.000) 6.716 1.833 ( -2.089 -6.093 0.000) 6.441 1.861 ( -3.283 -3.459 0.000) 4.769 1.912 ( 2.363 4.150 0.000) 4.776 1.955 ( -2.472 -3.775 0.000) 4.512 2.034 ( -0.444 4.427 0.000) 4.449 2.063 ( 1.913 -0.782 0.000) 2.066 2.101 ( 0.353 -1.903 0.000) 1.935 2.145 ( -4.632 2.029 0.000) 5.056 2.157 ( 2.300 -3.203 0.000) 3.943 2.193 ( 2.449 -1.198 0.000) 2.726 2.223 ( 1.227 -2.131 0.000) 2.459 2.227 ( 1.207 -0.973 0.000) 1.551 2.280 ( 0.631 3.148 0.000) 3.211 2.310 ( 0.898 1.160 0.000) 1.467 2.311 ( -2.888 0.495 0.000) 2.930 2.325 ( 4.117 -9.664 0.000) 10.504 2.384 ( -1.486 -4.132 0.000) 4.391 2.402 ( 4.737 -0.022 0.000) 4.737 2.429 ( -0.621 -2.094 0.000) 2.184 2.634 ( -2.249 1.576 0.000) 2.746 2.675 ( 0.203 -2.199 0.000) 2.209 2.696 ( 3.645 5.645 0.000) 6.720 2.764 ( 2.904 -0.120 0.000) 2.907 2.807 ( 0.099 6.019 0.000) 6.020 2.905 ( -0.740 -2.931 0.000) 3.023 2.941 ( 0.067 -0.870 0.000) 0.873 2.982 ( -1.146 0.945 0.000) 1.485 2.993 ( 2.887 -4.767 0.000) 5.573 3.034 ( 0.241 -2.232 0.000) 2.245 3.125 ( -2.061 3.125 0.000) 3.744 3.137 ( 2.563 1.100 0.000) 2.789 3.158 ( -1.990 -0.128 0.000) 1.995 3.215 ( 4.097 -4.919 0.000) 6.402 3.335 ( 3.549 2.533 0.000) 4.361 3.358 ( 3.741 0.571 0.000) 3.784 3.400 ( 1.588 5.443 0.000) 5.670 3.412 ( 0.276 4.643 0.000) 4.651 3.474 ( -1.496 3.750 0.000) 4.037 3.500 ( 2.008 -4.892 0.000) 5.288 3.536 ( -0.584 -3.925 0.000) 3.968 3.583 ( 0.870 -4.203 0.000) 4.292 3.633 ( -3.595 1.872 0.000) 4.053 3.657 ( -2.308 3.628 0.000) 4.300 3.676 ( -1.180 -1.276 0.000) 1.738 3.714 ( -0.912 -1.137 0.000) 1.458 3.725 ( 2.349 3.253 0.000) 4.012 3.786 ( 2.153 -2.182 0.000) 3.066 3.871 ( -2.783 3.676 0.000) 4.611 3.901 ( -1.978 -0.173 0.000) 1.986 3.921 ( -2.535 0.349 0.000) 2.559 3.924 ( -2.676 -0.544 0.000) 2.731 3.964 ( -2.618 -4.118 0.000) 4.880 3.979 ( -1.138 -1.795 0.000) 2.125 4.036 ( 1.311 3.477 0.000) 3.716 4.112 ( 0.203 -5.032 0.000) 5.036 4.186 ( -6.547 2.239 0.000) 6.919 4.201 ( -4.795 0.827 0.000) 4.866 4.208 ( -0.099 0.266 0.000) 0.284 4.231 ( -2.207 -2.598 0.000) 3.409 4.306 ( -0.385 1.314 0.000) 1.369 4.320 ( -3.123 2.393 0.000) 3.934 4.326 ( 4.726 0.218 0.000) 4.731 4.385 ( 4.099 -4.673 0.000) 6.216 4.390 ( 3.067 0.368 0.000) 3.089 4.455 ( 0.886 -3.006 0.000) 3.134 4.534 ( -0.174 -0.519 0.000) 0.547 4.550 ( -0.318 2.880 0.000) 2.898 4.572 ( -1.304 -1.319 0.000) 1.855 4.611 ( -0.880 -2.801 0.000) 2.936 4.698 ( -1.192 0.622 0.000) 1.344 4.717 ( -1.911 -1.501 0.000) 2.430 4.740 ( -4.180 2.237 0.000) 4.741 4.783 ( -2.012 -1.728 0.000) 2.652 7.223 ( 1.180 1.530 0.000) 1.932 7.258 ( 1.476 -1.861 0.000) 2.375 7.316 ( -1.330 1.969 0.000) 2.376 7.362 ( -1.195 -2.527 0.000) 2.796 7.393 ( 2.712 2.603 0.000) 3.760 7.443 ( 3.391 -2.280 0.000) 4.086 7.570 ( -2.361 5.081 0.000) 5.603 7.640 ( 2.030 2.275 0.000) 3.049 7.664 ( -2.021 -2.560 0.000) 3.262 7.679 ( 2.809 -1.561 0.000) 3.214 7.691 ( 0.858 2.295 0.000) 2.450 7.778 ( 0.830 -4.529 0.000) 4.605 7.892 ( 3.936 4.145 0.000) 5.716 7.926 ( 4.070 -0.296 0.000) 4.081 7.955 ( 0.946 2.574 0.000) 2.742 8.003 ( -3.101 4.862 0.000) 5.767 8.048 ( 0.925 -4.121 0.000) 4.224 8.089 ( -2.088 -3.699 0.000) 4.248 8.198 ( -2.746 4.577 0.000) 5.338 8.258 ( -2.448 -0.605 0.000) 2.522 8.302 ( 0.901 -0.228 0.000) 0.929 8.321 ( 1.967 -1.961 0.000) 2.777 8.444 ( 1.112 1.965 0.000) 2.258 8.472 ( 1.793 0.376 0.000) 1.832 8.571 ( 1.065 3.827 0.000) 3.973 8.593 ( 2.315 2.475 0.000) 3.390 8.633 ( 0.149 0.103 0.000) 0.181 8.689 ( 0.732 -5.878 0.000) 5.923 8.715 ( 1.157 0.660 0.000) 1.332 8.728 ( 2.210 2.895 0.000) 3.642 8.744 ( -1.392 -0.297 0.000) 1.423 8.765 ( -1.275 -1.778 0.000) 2.188 8.803 ( -2.502 0.576 0.000) 2.568 8.833 ( -1.281 -2.498 0.000) 2.807 8.857 ( -1.136 -1.826 0.000) 2.151 8.885 ( -3.910 -0.325 0.000) 3.923 8.934 ( -1.783 -1.257 0.000) 2.182 8.964 ( 3.692 -6.404 0.000) 7.392 9.073 ( 2.404 1.790 0.000) 2.997 9.105 ( -2.199 2.882 0.000) 3.625 9.110 ( 2.837 -1.717 0.000) 3.316 9.145 ( 0.846 0.567 0.000) 1.019 9.210 ( -1.917 0.420 0.000) 1.963 9.215 ( -4.006 -2.289 0.000) 4.613 9.415 ( -1.869 1.732 0.000) 2.548 9.427 ( -1.952 2.234 0.000) 2.966 9.440 ( -0.938 -0.738 0.000) 1.193 9.462 ( -1.321 -1.268 0.000) 1.831 9.711 ( 2.674 0.799 0.000) 2.791 9.726 ( 3.911 -0.499 0.000) 3.943 9.774 ( -0.976 4.083 0.000) 4.198 9.807 ( -0.449 0.432 0.000) 0.623 9.940 ( -0.581 5.275 0.000) 5.307 10.015 ( -1.679 -2.649 0.000) 3.136 10.033 ( -1.233 -3.837 0.000) 4.030 10.046 ( -2.494 -4.683 0.000) 5.305 10.500 ( 5.117 0.679 0.000) 5.162 10.517 ( 5.340 -0.870 0.000) 5.411 10.568 ( 0.788 3.958 0.000) 4.036 10.617 ( 2.367 4.450 0.000) 5.041 10.641 ( -0.045 -2.963 0.000) 2.963 10.692 ( 2.946 -2.892 0.000) 4.128 10.770 ( 1.696 8.773 0.000) 8.935 10.849 ( -1.121 5.547 0.000) 5.659 10.931 ( 0.327 -6.784 0.000) 6.792 10.951 ( -1.288 -4.332 0.000) 4.519 11.016 ( -3.861 0.642 0.000) 3.914 11.033 ( -3.051 -1.015 0.000) 3.215 11.065 ( -0.011 -0.319 0.000) 0.319 11.073 ( -0.134 -0.972 0.000) 0.981 11.110 ( -0.999 0.451 0.000) 1.097 11.127 ( -0.906 -1.169 0.000) 1.479 13.019 ( -0.484 -0.300 0.000) 0.570 13.019 ( -0.270 -0.326 0.000) 0.423 13.033 ( -1.212 1.154 0.000) 1.673 13.070 ( -1.451 -2.453 0.000) 2.850 13.150 ( 0.931 0.711 0.000) 1.171 13.160 ( 0.231 -0.279 0.000) 0.363 13.164 ( -0.530 0.953 0.000) 1.090 13.184 ( -0.409 -0.974 0.000) 1.056 13.193 ( 0.155 1.935 0.000) 1.941 13.222 ( 0.116 0.888 0.000) 0.896 13.225 ( 0.867 -0.988 0.000) 1.314 13.242 ( 0.757 -0.875 0.000) 1.157 13.472 ( 1.258 0.801 0.000) 1.491 13.483 ( 1.144 -0.241 0.000) 1.169 13.493 ( 0.304 1.287 0.000) 1.323 13.512 ( 0.376 -0.372 0.000) 0.529 13.772 ( 2.120 7.136 0.000) 7.444 13.919 ( -0.653 0.059 0.000) 0.655 13.923 ( -0.802 -7.076 0.000) 7.121 13.949 ( -0.531 -2.817 0.000) 2.867 14.125 ( 0.316 1.352 0.000) 1.389 14.182 ( 2.174 -3.747 0.000) 4.332 14.280 ( -2.549 3.615 0.000) 4.424 14.326 ( -1.758 -0.548 0.000) 1.841 15.597 ( 1.900 0.291 0.000) 1.922 15.611 ( 1.041 -0.858 0.000) 1.349 15.659 ( 0.114 4.048 0.000) 4.050 15.739 ( -0.107 -3.578 0.000) 3.580 15.862 ( 1.819 2.916 0.000) 3.437 15.911 ( 3.259 -1.746 0.000) 3.697 15.922 ( -0.333 3.953 0.000) 3.967 15.997 ( -0.252 -3.269 0.000) 3.279 16.255 ( -0.513 4.931 0.000) 4.958 16.359 ( -0.648 5.232 0.000) 5.272 16.363 ( 0.814 -5.003 0.000) 5.068 16.462 ( -1.921 -4.632 0.000) 5.015 16.623 ( 7.973 1.901 0.000) 8.197 16.651 ( 7.362 -0.812 0.000) 7.407 16.734 ( 0.963 5.761 0.000) 5.841 16.874 ( 2.022 -7.092 0.000) 7.375 16.893 ( 1.779 2.850 0.000) 3.360 16.961 ( 6.282 -3.877 0.000) 7.382 17.282 ( -6.477 11.509 0.000) 13.207 17.364 ( -2.384 5.219 0.000) 5.737 17.905 ( -4.743 -5.916 0.000) 7.583 17.949 ( -2.483 -8.603 0.000) 8.954 18.013 ( -7.074 1.046 0.000) 7.151 18.057 ( -7.726 -2.984 0.000) 8.282 19.098 ( 0.916 1.765 0.000) 1.988 19.138 ( 0.674 -1.816 0.000) 1.937 19.157 ( -0.195 0.707 0.000) 0.734 19.174 ( -0.987 -0.892 0.000) 1.331 19.179 ( 0.471 0.532 0.000) 0.710 19.207 ( 1.412 -1.911 0.000) 2.376 19.281 ( -2.006 2.102 0.000) 2.906 19.313 ( -1.260 -0.990 0.000) 1.603 ======================= Grid point 12 (7/11) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 5.734 8.886 0.000) 10.576 1.076 ( 5.723 8.841 0.000) 10.532 1.125 ( -2.273 5.559 0.000) 6.006 1.181 ( 1.122 -10.033 0.000) 10.096 1.222 ( -2.985 -7.170 0.000) 7.766 1.272 ( -6.680 6.744 0.000) 9.492 1.336 ( 3.629 -11.689 0.000) 12.239 1.419 ( -2.002 -5.865 0.000) 6.197 1.601 ( 0.733 8.776 0.000) 8.806 1.644 ( -2.525 4.589 0.000) 5.237 1.736 ( -0.146 -0.617 0.000) 0.634 1.741 ( 7.522 1.453 0.000) 7.661 1.748 ( 2.938 -0.404 0.000) 2.966 1.765 ( 0.410 -1.488 0.000) 1.543 1.836 ( 5.224 1.266 0.000) 5.375 1.843 ( 1.590 -3.840 0.000) 4.156 1.881 ( -4.821 3.899 0.000) 6.200 1.920 ( 8.386 -0.650 0.000) 8.411 1.937 ( -8.342 5.815 0.000) 10.169 2.008 ( 4.754 1.571 0.000) 5.007 2.058 ( -3.722 -2.112 0.000) 4.279 2.084 ( 1.198 -3.792 0.000) 3.977 2.087 ( -3.656 -0.516 0.000) 3.693 2.115 ( -4.079 0.055 0.000) 4.080 2.201 ( 2.129 5.841 0.000) 6.217 2.220 ( -0.228 -0.288 0.000) 0.368 2.232 ( 0.470 -1.033 0.000) 1.134 2.242 ( -1.444 0.076 0.000) 1.446 2.273 ( -2.544 2.129 0.000) 3.317 2.299 ( -5.462 2.757 0.000) 6.118 2.369 ( 3.246 -6.460 0.000) 7.229 2.419 ( 0.689 -2.836 0.000) 2.918 2.507 ( 7.134 3.669 0.000) 8.023 2.590 ( -1.370 4.593 0.000) 4.793 2.592 ( 9.006 -5.180 0.000) 10.389 2.681 ( 0.498 -3.614 0.000) 3.648 2.764 ( 1.971 5.533 0.000) 5.874 2.793 ( -1.976 5.113 0.000) 5.482 2.822 ( 2.934 0.690 0.000) 3.014 2.888 ( -0.763 -2.938 0.000) 3.035 2.900 ( -2.632 4.349 0.000) 5.083 2.957 ( -2.824 2.062 0.000) 3.497 3.007 ( -1.912 -1.953 0.000) 2.733 3.016 ( -1.189 -4.609 0.000) 4.760 3.126 ( 1.475 0.359 0.000) 1.518 3.144 ( 2.330 -1.659 0.000) 2.860 3.149 ( -0.858 1.119 0.000) 1.410 3.218 ( -3.229 -4.604 0.000) 5.623 3.400 ( 2.019 2.634 0.000) 3.319 3.412 ( 0.455 4.193 0.000) 4.217 3.428 ( 2.350 0.291 0.000) 2.368 3.445 ( 1.172 1.914 0.000) 2.244 3.478 ( 1.342 3.891 0.000) 4.116 3.526 ( 2.679 -2.459 0.000) 3.636 3.546 ( -4.563 4.186 0.000) 6.192 3.576 ( 4.171 -1.398 0.000) 4.399 3.607 ( -3.472 3.525 0.000) 4.948 3.635 ( -1.886 -2.439 0.000) 3.083 3.647 ( 4.361 -5.354 0.000) 6.906 3.704 ( -0.796 -3.318 0.000) 3.413 3.778 ( 2.085 2.704 0.000) 3.414 3.812 ( -2.483 3.947 0.000) 4.663 3.831 ( 1.629 -0.066 0.000) 1.630 3.860 ( -2.397 -0.289 0.000) 2.414 3.877 ( -0.394 -1.899 0.000) 1.939 3.887 ( -0.096 -1.231 0.000) 1.235 3.897 ( -2.835 -4.429 0.000) 5.258 3.928 ( -3.151 -5.354 0.000) 6.212 4.060 ( 0.899 1.850 0.000) 2.057 4.088 ( -2.528 1.299 0.000) 2.842 4.108 ( -0.800 -3.642 0.000) 3.729 4.121 ( -2.567 -2.080 0.000) 3.304 4.208 ( 0.532 0.495 0.000) 0.727 4.221 ( 1.712 -0.515 0.000) 1.787 4.240 ( -3.143 2.463 0.000) 3.993 4.278 ( -2.884 -1.041 0.000) 3.066 4.426 ( 3.848 0.646 0.000) 3.901 4.442 ( 1.789 0.679 0.000) 1.914 4.470 ( 3.529 -3.329 0.000) 4.851 4.484 ( 1.221 -1.179 0.000) 1.697 4.538 ( -0.590 3.203 0.000) 3.257 4.552 ( 2.710 0.796 0.000) 2.824 4.556 ( -1.074 0.517 0.000) 1.192 4.595 ( -0.237 -2.307 0.000) 2.319 4.637 ( -3.479 1.212 0.000) 3.684 4.641 ( -4.985 3.897 0.000) 6.327 4.706 ( 0.315 -4.183 0.000) 4.195 4.734 ( -2.315 -4.159 0.000) 4.760 7.251 ( 1.566 1.898 0.000) 2.461 7.284 ( -1.658 2.080 0.000) 2.660 7.293 ( 1.942 -2.149 0.000) 2.896 7.332 ( -1.762 -2.491 0.000) 3.052 7.451 ( 2.931 3.580 0.000) 4.627 7.512 ( -3.108 4.558 0.000) 5.517 7.520 ( 4.006 -3.085 0.000) 5.056 7.600 ( -3.828 -3.921 0.000) 5.480 7.688 ( 2.102 2.953 0.000) 3.624 7.708 ( 0.199 3.613 0.000) 3.619 7.743 ( 3.065 -2.119 0.000) 3.726 7.785 ( -0.703 -3.451 0.000) 3.522 7.954 ( -0.851 4.306 0.000) 4.390 7.954 ( -1.065 4.750 0.000) 4.868 7.975 ( 3.880 1.736 0.000) 4.250 8.028 ( 5.276 0.379 0.000) 5.290 8.040 ( -2.664 -3.275 0.000) 4.222 8.100 ( 3.856 -4.059 0.000) 5.599 8.125 ( -4.312 3.239 0.000) 5.393 8.186 ( -4.345 -1.823 0.000) 4.712 8.349 ( 3.884 1.390 0.000) 4.125 8.391 ( 4.693 -2.367 0.000) 5.256 8.431 ( -2.992 2.095 0.000) 3.653 8.474 ( -2.344 -0.976 0.000) 2.539 8.605 ( 2.108 3.136 0.000) 3.778 8.635 ( 0.357 2.589 0.000) 2.613 8.652 ( 1.731 1.213 0.000) 2.113 8.699 ( -2.447 1.496 0.000) 2.868 8.721 ( 2.300 -3.715 0.000) 4.369 8.724 ( -0.887 -1.058 0.000) 1.381 8.724 ( -0.025 -0.325 0.000) 0.326 8.765 ( -0.409 1.051 0.000) 1.128 8.786 ( 2.171 0.857 0.000) 2.334 8.796 ( -3.090 0.249 0.000) 3.100 8.802 ( -4.011 -2.734 0.000) 4.854 8.822 ( -0.566 -4.175 0.000) 4.214 8.938 ( 2.131 2.223 0.000) 3.080 9.015 ( -5.256 4.630 0.000) 7.004 9.042 ( 3.516 -5.352 0.000) 6.404 9.120 ( -4.235 -1.126 0.000) 4.382 9.129 ( 2.550 -0.348 0.000) 2.573 9.158 ( -0.417 -2.552 0.000) 2.586 9.163 ( 2.304 -1.444 0.000) 2.719 9.195 ( -0.735 -1.358 0.000) 1.545 9.387 ( -0.407 2.621 0.000) 2.653 9.395 ( -1.082 2.523 0.000) 2.745 9.426 ( -0.313 -1.349 0.000) 1.385 9.435 ( -1.134 -1.344 0.000) 1.758 9.753 ( 1.211 2.953 0.000) 3.191 9.763 ( -0.191 3.709 0.000) 3.714 9.806 ( 2.896 -1.787 0.000) 3.403 9.816 ( 1.080 -1.225 0.000) 1.633 9.940 ( 0.966 1.520 0.000) 1.802 9.974 ( -2.026 -1.239 0.000) 2.375 9.988 ( -2.359 -2.657 0.000) 3.554 9.992 ( -2.335 -2.592 0.000) 3.489 10.584 ( 1.254 2.566 0.000) 2.856 10.584 ( 0.651 3.733 0.000) 3.789 10.601 ( 3.376 0.305 0.000) 3.390 10.637 ( -0.553 -1.473 0.000) 1.573 10.703 ( 5.630 3.494 0.000) 6.626 10.769 ( 4.853 -2.887 0.000) 5.647 10.802 ( -3.689 5.057 0.000) 6.260 10.836 ( 4.626 5.079 0.000) 6.870 10.880 ( -5.432 -2.698 0.000) 6.065 10.934 ( -4.601 1.139 0.000) 4.740 10.949 ( 1.360 -5.073 0.000) 5.252 10.980 ( -1.753 -2.902 0.000) 3.391 11.071 ( 0.573 -0.640 0.000) 0.859 11.073 ( 0.344 -0.694 0.000) 0.775 11.085 ( -1.113 -0.084 0.000) 1.116 11.098 ( -1.691 -1.127 0.000) 2.033 13.007 ( -0.321 0.135 0.000) 0.349 13.011 ( -0.727 0.632 0.000) 0.964 13.020 ( 0.330 -1.044 0.000) 1.095 13.038 ( -1.435 -1.928 0.000) 2.403 13.164 ( 0.219 1.009 0.000) 1.032 13.165 ( 0.166 0.601 0.000) 0.624 13.170 ( 0.896 -0.041 0.000) 0.897 13.181 ( -0.148 -0.745 0.000) 0.760 13.203 ( 0.690 1.794 0.000) 1.922 13.216 ( -0.577 1.312 0.000) 1.433 13.240 ( 0.571 -1.376 0.000) 1.490 13.247 ( -0.120 -1.278 0.000) 1.284 13.493 ( 0.630 1.001 0.000) 1.183 13.498 ( 0.066 1.155 0.000) 1.157 13.504 ( 0.769 -0.040 0.000) 0.770 13.514 ( -0.227 -0.221 0.000) 0.317 13.839 ( 4.121 3.573 0.000) 5.454 13.908 ( -0.555 -0.117 0.000) 0.567 13.910 ( -0.342 -3.049 0.000) 3.069 13.917 ( -2.614 -0.765 0.000) 2.724 14.151 ( 2.240 2.573 0.000) 3.411 14.213 ( -3.686 3.391 0.000) 5.009 14.227 ( 2.275 -4.391 0.000) 4.946 14.276 ( -2.650 -2.500 0.000) 3.643 15.630 ( 1.601 1.619 0.000) 2.277 15.655 ( -0.667 3.427 0.000) 3.491 15.665 ( 3.294 -1.436 0.000) 3.593 15.720 ( -1.909 -2.692 0.000) 3.300 15.903 ( 1.629 3.617 0.000) 3.967 15.918 ( -0.119 3.913 0.000) 3.915 15.967 ( 1.966 -2.017 0.000) 2.817 15.990 ( -0.554 -2.640 0.000) 2.698 16.266 ( 1.767 4.158 0.000) 4.518 16.319 ( -2.986 3.900 0.000) 4.911 16.376 ( 1.119 -5.888 0.000) 5.993 16.416 ( -2.502 -5.107 0.000) 5.687 16.764 ( 2.005 8.377 0.000) 8.613 16.779 ( 2.875 5.940 0.000) 6.600 16.798 ( 7.904 2.582 0.000) 8.315 16.903 ( -0.929 -3.792 0.000) 3.904 16.960 ( 6.058 5.633 0.000) 8.273 17.120 ( -8.915 9.688 0.000) 13.166 17.129 ( 9.135 -9.555 0.000) 13.219 17.283 ( -5.671 -5.052 0.000) 7.595 17.820 ( -1.873 -1.401 0.000) 2.339 17.881 ( -7.070 -1.600 0.000) 7.249 17.895 ( -2.063 -7.681 0.000) 7.954 17.901 ( -3.634 -3.687 0.000) 5.177 19.121 ( 1.300 1.289 0.000) 1.831 19.148 ( 0.290 -1.251 0.000) 1.284 19.148 ( -1.265 0.210 0.000) 1.282 19.153 ( -0.343 -0.176 0.000) 0.385 19.200 ( 1.614 1.765 0.000) 2.392 19.239 ( -2.082 2.211 0.000) 3.037 19.243 ( 2.020 -2.315 0.000) 3.072 19.282 ( -1.746 -1.920 0.000) 2.595 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 9.541 9.541 9.541) 16.526 0.698 ( 9.541 9.541 9.541) 16.526 1.158 ( -0.478 -0.478 -0.478) 0.828 1.158 ( -0.478 -0.478 -0.478) 0.828 1.224 ( 12.528 12.528 12.528) 21.699 1.372 ( 7.627 7.627 7.627) 13.211 1.416 ( 1.900 1.900 1.900) 3.290 1.416 ( 1.900 1.900 1.900) 3.290 1.485 ( 1.576 1.576 1.576) 2.730 1.485 ( 1.576 1.576 1.576) 2.730 1.602 ( -3.203 -3.203 -3.203) 5.548 1.696 ( -1.672 -1.672 -1.672) 2.896 1.750 ( 1.144 1.144 1.144) 1.982 1.750 ( 1.144 1.144 1.144) 1.982 1.859 ( -2.167 -2.167 -2.167) 3.754 1.867 ( -0.398 -0.398 -0.398) 0.690 1.867 ( -0.398 -0.398 -0.398) 0.690 1.944 ( 0.396 0.396 0.396) 0.686 1.972 ( -0.619 -0.619 -0.619) 1.073 1.972 ( -0.619 -0.619 -0.619) 1.073 2.001 ( -1.901 -1.901 -1.901) 3.292 2.150 ( -1.803 -1.803 -1.803) 3.122 2.150 ( -1.803 -1.803 -1.803) 3.122 2.169 ( 0.503 0.503 0.503) 0.871 2.195 ( 2.819 2.819 2.819) 4.883 2.206 ( -2.602 -2.602 -2.602) 4.506 2.206 ( -2.602 -2.602 -2.602) 4.506 2.299 ( -0.073 -0.073 -0.073) 0.127 2.299 ( -0.073 -0.073 -0.073) 0.127 2.366 ( -2.375 -2.375 -2.375) 4.113 2.371 ( -0.608 -0.608 -0.608) 1.053 2.371 ( -0.608 -0.608 -0.608) 1.053 2.551 ( 3.342 3.342 3.342) 5.788 2.577 ( 0.181 0.181 0.181) 0.313 2.577 ( 0.181 0.181 0.181) 0.313 2.654 ( 1.738 1.738 1.738) 3.010 2.661 ( 1.329 1.329 1.329) 2.302 2.661 ( 1.329 1.329 1.329) 2.302 2.763 ( 2.021 2.021 2.021) 3.501 2.954 ( -2.081 -2.081 -2.081) 3.604 2.954 ( -2.081 -2.081 -2.081) 3.604 3.021 ( 0.823 0.823 0.823) 1.426 3.037 ( -1.692 -1.692 -1.692) 2.930 3.037 ( -1.692 -1.692 -1.692) 2.930 3.082 ( 0.668 0.668 0.668) 1.158 3.168 ( 0.490 0.490 0.490) 0.849 3.168 ( 0.490 0.490 0.490) 0.849 3.282 ( -1.493 -1.493 -1.493) 2.585 3.306 ( 3.118 3.118 3.118) 5.401 3.306 ( 3.118 3.118 3.118) 5.401 3.355 ( 3.355 3.355 3.355) 5.811 3.355 ( 3.355 3.355 3.355) 5.811 3.401 ( 0.775 0.775 0.775) 1.342 3.601 ( -1.004 -1.004 -1.004) 1.739 3.601 ( -0.144 -0.144 -0.144) 0.249 3.601 ( -0.100 -0.100 -0.100) 0.173 3.647 ( -0.537 -0.537 -0.537) 0.930 3.651 ( -0.627 -0.627 -0.627) 1.086 3.651 ( -0.627 -0.627 -0.627) 1.086 3.698 ( 0.459 0.459 0.459) 0.795 3.759 ( 0.037 0.037 0.037) 0.064 3.765 ( -0.733 -0.733 -0.733) 1.270 3.765 ( -0.733 -0.733 -0.733) 1.270 3.915 ( -0.737 -0.737 -0.737) 1.277 3.915 ( -0.737 -0.737 -0.737) 1.277 3.923 ( -1.420 -1.420 -1.420) 2.459 3.964 ( 0.615 0.615 0.615) 1.066 3.964 ( 0.615 0.615 0.615) 1.066 4.108 ( -3.142 -3.142 -3.142) 5.442 4.108 ( -3.142 -3.142 -3.142) 5.442 4.127 ( 0.321 0.321 0.321) 0.556 4.182 ( -1.481 -1.481 -1.481) 2.565 4.247 ( -2.627 -2.627 -2.627) 4.550 4.255 ( -0.173 -0.173 -0.173) 0.300 4.255 ( -0.173 -0.173 -0.173) 0.300 4.319 ( 1.170 1.170 1.170) 2.026 4.319 ( 1.170 1.170 1.170) 2.026 4.396 ( -3.464 -3.464 -3.464) 6.000 4.454 ( 0.853 0.853 0.853) 1.477 4.454 ( 0.853 0.853 0.853) 1.477 4.548 ( 0.072 0.072 0.072) 0.125 4.548 ( 0.072 0.072 0.072) 0.125 4.618 ( -3.289 -3.289 -3.289) 5.697 4.656 ( 0.367 0.367 0.367) 0.635 4.656 ( 0.367 0.367 0.367) 0.635 4.665 ( -3.370 -3.370 -3.370) 5.838 4.779 ( -0.786 -0.786 -0.786) 1.362 4.779 ( -0.786 -0.786 -0.786) 1.362 7.208 ( 0.992 0.992 0.992) 1.719 7.298 ( 0.391 0.391 0.391) 0.677 7.298 ( 0.391 0.391 0.391) 0.677 7.344 ( 0.906 0.906 0.906) 1.569 7.455 ( 0.095 0.095 0.095) 0.164 7.460 ( 0.230 0.230 0.230) 0.399 7.460 ( 0.230 0.230 0.230) 0.399 7.620 ( 2.003 2.003 2.003) 3.468 7.620 ( 2.003 2.003 2.003) 3.468 7.721 ( -2.798 -2.798 -2.798) 4.846 7.768 ( 2.098 2.098 2.098) 3.635 7.768 ( 2.098 2.098 2.098) 3.635 7.900 ( 0.623 0.623 0.623) 1.079 7.900 ( 0.623 0.623 0.623) 1.079 7.920 ( 0.782 0.782 0.782) 1.354 7.959 ( 1.349 1.349 1.349) 2.337 8.100 ( -0.112 -0.112 -0.112) 0.193 8.100 ( -0.112 -0.112 -0.112) 0.193 8.191 ( -0.731 -0.731 -0.731) 1.266 8.191 ( -0.731 -0.731 -0.731) 1.266 8.327 ( -0.337 -0.337 -0.337) 0.583 8.373 ( -0.412 -0.412 -0.412) 0.713 8.424 ( 1.189 1.189 1.189) 2.060 8.424 ( 1.189 1.189 1.189) 2.060 8.535 ( 2.257 2.257 2.257) 3.909 8.597 ( 1.773 1.773 1.773) 3.070 8.597 ( 1.773 1.773 1.773) 3.070 8.660 ( 2.637 2.637 2.637) 4.567 8.744 ( -1.735 -1.735 -1.735) 3.004 8.762 ( -0.943 -0.943 -0.943) 1.634 8.762 ( -0.943 -0.943 -0.943) 1.634 8.788 ( -2.340 -2.340 -2.340) 4.054 8.788 ( -2.340 -2.340 -2.340) 4.054 8.864 ( -1.675 -1.675 -1.675) 2.901 8.864 ( -1.675 -1.675 -1.675) 2.901 8.946 ( -1.279 -1.279 -1.279) 2.215 8.946 ( -1.279 -1.279 -1.279) 2.215 9.012 ( 0.953 0.953 0.953) 1.651 9.084 ( 1.127 1.127 1.127) 1.952 9.092 ( -0.575 -0.575 -0.575) 0.996 9.092 ( -0.575 -0.575 -0.575) 0.996 9.198 ( 2.149 2.149 2.149) 3.723 9.198 ( 2.149 2.149 2.149) 3.723 9.225 ( -1.766 -1.766 -1.766) 3.059 9.373 ( -0.595 -0.595 -0.595) 1.030 9.396 ( -2.783 -2.783 -2.783) 4.821 9.396 ( -2.783 -2.783 -2.783) 4.821 9.465 ( -1.138 -1.138 -1.138) 1.970 9.717 ( 0.685 0.685 0.685) 1.186 9.727 ( 2.158 2.158 2.158) 3.738 9.727 ( 2.158 2.158 2.158) 3.738 9.813 ( 0.486 0.486 0.486) 0.841 9.864 ( 1.443 1.443 1.443) 2.500 10.070 ( -2.614 -2.614 -2.614) 4.528 10.070 ( -2.614 -2.614 -2.614) 4.528 10.097 ( -2.039 -2.039 -2.039) 3.531 10.520 ( 2.303 2.303 2.303) 3.989 10.520 ( 2.303 2.303 2.303) 3.989 10.558 ( 2.739 2.739 2.739) 4.745 10.600 ( 3.369 3.369 3.369) 5.835 10.600 ( 3.369 3.369 3.369) 5.835 10.718 ( 0.420 0.420 0.420) 0.727 10.718 ( 0.420 0.420 0.420) 0.727 10.751 ( 0.994 0.994 0.994) 1.721 10.996 ( -1.646 -1.646 -1.646) 2.851 10.996 ( -1.646 -1.646 -1.646) 2.851 11.029 ( -1.713 -1.713 -1.713) 2.967 11.029 ( -1.713 -1.713 -1.713) 2.967 11.062 ( -0.986 -0.986 -0.986) 1.708 11.095 ( -0.652 -0.652 -0.652) 1.130 11.095 ( -0.652 -0.652 -0.652) 1.130 11.139 ( -1.001 -1.001 -1.001) 1.733 13.016 ( -0.872 -0.872 -0.872) 1.511 13.017 ( -0.593 -0.593 -0.593) 1.027 13.017 ( -0.593 -0.593 -0.593) 1.027 13.110 ( -2.591 -2.591 -2.591) 4.489 13.141 ( 0.910 0.910 0.910) 1.577 13.141 ( 0.910 0.910 0.910) 1.577 13.162 ( 0.338 0.338 0.338) 0.585 13.162 ( 0.338 0.338 0.338) 0.585 13.218 ( 0.248 0.248 0.248) 0.429 13.218 ( 0.248 0.248 0.248) 0.429 13.244 ( 0.453 0.453 0.453) 0.785 13.244 ( 0.453 0.453 0.453) 0.785 13.465 ( 0.779 0.779 0.779) 1.349 13.484 ( 0.404 0.404 0.404) 0.700 13.484 ( 0.404 0.404 0.404) 0.700 13.497 ( 0.310 0.310 0.310) 0.538 13.706 ( 4.271 4.271 4.271) 7.398 13.933 ( -0.708 -0.708 -0.708) 1.227 13.998 ( -1.934 -1.934 -1.934) 3.350 13.998 ( -1.934 -1.934 -1.934) 3.350 14.144 ( -0.469 -0.469 -0.469) 0.812 14.230 ( -0.469 -0.469 -0.469) 0.812 14.230 ( -0.469 -0.469 -0.469) 0.812 14.286 ( -0.013 -0.013 -0.013) 0.023 15.616 ( 1.756 1.756 1.756) 3.041 15.616 ( 1.756 1.756 1.756) 3.041 15.621 ( -0.054 -0.054 -0.054) 0.094 15.775 ( 0.533 0.533 0.533) 0.923 15.865 ( 1.073 1.073 1.073) 1.859 15.865 ( 1.073 1.073 1.073) 1.859 15.915 ( 0.506 0.506 0.506) 0.877 16.034 ( -1.050 -1.050 -1.050) 1.818 16.230 ( 1.498 1.498 1.498) 2.595 16.230 ( 1.498 1.498 1.498) 2.595 16.507 ( -0.776 -0.776 -0.776) 1.344 16.507 ( -0.776 -0.776 -0.776) 1.344 16.606 ( 2.709 2.709 2.709) 4.692 16.606 ( 2.709 2.709 2.709) 4.692 16.759 ( 3.116 3.116 3.116) 5.397 16.927 ( 2.510 2.510 2.510) 4.348 16.941 ( -1.559 -1.559 -1.559) 2.700 16.941 ( -1.559 -1.559 -1.559) 2.700 17.176 ( 2.911 2.911 2.911) 5.041 17.176 ( 2.911 2.911 2.911) 5.041 17.973 ( -3.257 -3.257 -3.257) 5.641 18.027 ( -5.851 -5.851 -5.851) 10.134 18.027 ( -5.851 -5.851 -5.851) 10.134 18.081 ( -4.526 -4.526 -4.526) 7.839 19.081 ( 0.920 0.920 0.920) 1.594 19.152 ( 0.418 0.418 0.418) 0.723 19.152 ( 0.418 0.418 0.418) 0.723 19.176 ( -0.946 -0.946 -0.946) 1.638 19.223 ( -0.546 -0.546 -0.546) 0.946 19.223 ( -0.546 -0.546 -0.546) 0.946 19.229 ( -0.222 -0.222 -0.222) 0.384 19.317 ( -0.519 -0.519 -0.519) 0.899 ======================= Grid point 32 (9/11) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 11.788 2.363 5.297) 13.137 0.936 ( 11.386 4.299 2.945) 12.522 1.120 ( -3.814 -1.428 0.849) 4.160 1.145 ( -5.181 -1.524 0.697) 5.445 1.328 ( -0.686 6.360 -2.504) 6.870 1.370 ( -1.526 0.610 0.760) 1.811 1.453 ( 0.382 3.412 0.802) 3.525 1.497 ( 0.828 5.761 -1.487) 6.007 1.524 ( 0.915 -4.277 3.428) 5.557 1.536 ( 1.699 -2.975 3.466) 4.873 1.640 ( 6.307 0.439 -2.493) 6.796 1.729 ( -1.473 1.529 0.764) 2.256 1.754 ( 8.206 5.024 3.929) 10.393 1.784 ( -2.879 -2.328 1.440) 3.973 1.808 ( -1.176 -0.833 -0.710) 1.607 1.843 ( -0.506 -0.790 1.536) 1.800 1.851 ( -2.161 1.825 -1.007) 3.003 1.880 ( 1.830 0.004 -2.393) 3.012 1.930 ( -1.430 -1.728 -2.211) 3.149 2.019 ( 0.496 -2.401 -0.451) 2.493 2.073 ( 4.263 2.093 -1.086) 4.871 2.106 ( -2.025 -1.440 3.584) 4.361 2.119 ( -1.437 -2.784 -1.404) 3.433 2.133 ( 1.399 0.623 0.182) 1.542 2.180 ( 0.489 -2.835 -0.339) 2.897 2.203 ( -0.983 -2.423 -3.549) 4.408 2.232 ( -1.124 0.336 1.611) 1.993 2.275 ( -4.489 -0.683 1.967) 4.948 2.297 ( -1.783 1.993 4.693) 5.402 2.301 ( -0.893 2.359 2.520) 3.566 2.353 ( 3.069 3.733 -1.134) 4.964 2.398 ( -1.096 1.581 -0.701) 2.047 2.492 ( -1.515 5.032 4.332) 6.811 2.526 ( -2.818 4.904 0.787) 5.710 2.670 ( 2.978 1.009 -0.605) 3.202 2.685 ( 0.355 3.053 -1.599) 3.465 2.708 ( 3.991 0.697 1.308) 4.257 2.744 ( 2.909 -2.915 1.732) 4.467 2.788 ( 1.998 0.005 0.841) 2.168 2.870 ( -4.389 -2.449 -0.718) 5.077 2.913 ( -2.030 -1.873 -1.141) 2.988 2.944 ( -4.625 -2.541 0.120) 5.279 3.019 ( 0.921 0.673 -0.416) 1.214 3.053 ( -0.499 0.030 -0.494) 0.702 3.125 ( 2.319 -0.281 -1.131) 2.596 3.147 ( -0.850 0.800 0.929) 1.492 3.177 ( 0.606 1.138 0.981) 1.620 3.226 ( -3.427 0.345 -0.960) 3.576 3.368 ( 2.173 3.495 3.612) 5.475 3.378 ( 2.208 1.941 3.066) 4.248 3.421 ( 3.888 1.934 1.636) 4.641 3.433 ( 3.821 2.139 3.374) 5.528 3.461 ( 2.419 -0.462 0.326) 2.484 3.524 ( -5.089 1.733 2.983) 6.148 3.546 ( -2.288 1.488 0.339) 2.751 3.570 ( -3.176 -0.274 0.562) 3.237 3.637 ( 2.364 -1.243 -1.043) 2.867 3.675 ( 0.104 -0.263 -0.457) 0.538 3.679 ( 1.757 2.004 -2.295) 3.517 3.706 ( -0.404 0.473 -0.554) 0.833 3.734 ( 0.436 0.297 -0.304) 0.609 3.758 ( -1.059 -1.676 0.215) 1.994 3.832 ( 4.484 -3.611 -2.140) 6.142 3.899 ( -0.608 -0.693 -0.726) 1.174 3.904 ( -0.870 -1.144 -1.380) 1.992 3.909 ( -1.024 -1.826 -1.030) 2.333 3.961 ( 0.194 0.093 -2.215) 2.225 3.987 ( -1.969 -0.936 -2.977) 3.690 4.013 ( 0.292 -1.810 -0.079) 1.835 4.052 ( -2.986 -3.582 -1.312) 4.845 4.157 ( 0.508 -1.728 -2.510) 3.090 4.166 ( 0.310 -3.002 -3.351) 4.509 4.195 ( -0.346 -1.123 -1.764) 2.120 4.217 ( -2.114 -1.958 -0.727) 2.972 4.269 ( -1.195 -1.617 -0.031) 2.011 4.275 ( -2.954 -2.318 1.223) 3.949 4.362 ( 2.899 0.875 -3.831) 4.883 4.384 ( 2.038 0.576 -0.491) 2.174 4.460 ( -0.034 4.330 2.701) 5.103 4.481 ( -4.162 1.866 0.871) 4.643 4.530 ( 3.623 0.147 0.416) 3.650 4.543 ( -1.043 0.234 -0.660) 1.257 4.567 ( -1.275 -2.972 0.010) 3.234 4.599 ( -2.376 0.390 -0.858) 2.556 4.648 ( 0.777 -3.468 -0.386) 3.574 4.679 ( -1.142 -1.689 -0.919) 2.236 4.754 ( 0.452 -0.440 -1.443) 1.575 4.773 ( -0.876 -1.156 -1.778) 2.295 7.234 ( 1.573 1.142 1.269) 2.321 7.270 ( -1.817 1.208 1.609) 2.711 7.337 ( 2.326 0.808 -0.475) 2.507 7.370 ( 0.487 -0.101 0.131) 0.514 7.411 ( -1.436 2.304 0.462) 2.754 7.427 ( -1.734 -0.577 2.309) 2.944 7.549 ( 4.727 -1.963 -2.197) 5.570 7.639 ( -3.450 -1.536 -1.150) 3.948 7.667 ( 1.473 1.621 1.645) 2.739 7.672 ( 1.172 1.084 1.548) 2.223 7.762 ( 0.725 3.653 1.299) 3.944 7.804 ( -2.320 1.617 0.011) 2.828 7.908 ( 2.641 2.444 3.720) 5.176 7.918 ( 0.426 -0.025 4.099) 4.121 7.965 ( 2.269 1.074 1.345) 2.848 8.020 ( 4.797 0.901 -1.487) 5.103 8.046 ( -3.759 1.020 -0.099) 3.896 8.114 ( -3.516 0.573 -0.314) 3.576 8.166 ( 2.709 -2.013 -1.560) 3.718 8.200 ( -0.494 -3.277 -0.521) 3.355 8.328 ( 0.976 1.128 -0.064) 1.493 8.360 ( -1.258 2.093 -0.902) 2.603 8.442 ( 1.677 -0.016 0.651) 1.799 8.464 ( 0.488 -0.699 0.811) 1.176 8.584 ( 2.488 0.933 1.564) 3.083 8.611 ( 1.847 1.939 1.709) 3.177 8.644 ( -1.077 0.071 0.563) 1.218 8.682 ( -4.282 -0.358 0.761) 4.364 8.711 ( 0.927 0.346 -0.312) 1.038 8.739 ( 1.018 0.576 0.350) 1.221 8.744 ( 0.831 0.413 -0.211) 0.951 8.758 ( -0.654 -0.513 -1.233) 1.487 8.781 ( 0.991 -1.386 -0.888) 1.922 8.807 ( -1.944 -1.751 -0.606) 2.685 8.848 ( -0.379 -1.377 -1.121) 1.816 8.912 ( -0.748 1.139 -2.443) 2.797 8.928 ( -1.380 -1.867 -0.842) 2.469 8.954 ( -6.671 -0.067 2.925) 7.284 9.056 ( 2.165 0.549 1.040) 2.463 9.096 ( -1.412 -0.451 1.324) 1.988 9.125 ( 2.066 1.144 -3.292) 4.052 9.173 ( -2.195 0.225 -0.299) 2.227 9.243 ( 1.853 2.419 -0.618) 3.109 9.258 ( 0.797 2.217 -0.454) 2.399 9.331 ( 0.278 -4.643 -1.429) 4.866 9.358 ( -1.792 -5.969 -1.353) 6.378 9.408 ( 1.670 -1.998 -2.974) 3.953 9.440 ( -1.348 -1.682 -1.545) 2.652 9.728 ( 0.779 1.717 2.344) 3.009 9.741 ( -0.220 1.634 3.640) 3.996 9.802 ( 3.495 1.920 -0.474) 4.016 9.829 ( 0.825 1.375 0.433) 1.661 9.925 ( 4.257 -1.234 -0.963) 4.536 10.002 ( -2.446 -1.706 -1.639) 3.402 10.006 ( -3.663 -2.201 -2.165) 4.790 10.032 ( -3.987 -1.522 -1.522) 4.531 10.543 ( 1.212 3.743 4.333) 5.853 10.565 ( -0.672 4.034 4.586) 6.144 10.612 ( 3.444 2.477 2.581) 4.966 10.638 ( 3.967 3.286 1.527) 5.372 10.676 ( -2.584 1.878 1.659) 3.599 10.706 ( -2.370 2.526 1.315) 3.705 10.770 ( 8.499 0.224 0.926) 8.552 10.829 ( 5.103 -1.706 -0.498) 5.404 10.923 ( -5.938 -1.085 0.053) 6.036 10.930 ( -4.674 -1.304 -0.466) 4.875 10.999 ( -0.002 -1.432 -2.854) 3.193 11.008 ( -0.778 -2.247 -2.104) 3.175 11.058 ( 0.356 -0.868 -1.499) 1.769 11.072 ( -0.979 -0.494 -1.264) 1.673 11.093 ( 0.198 -1.534 -1.113) 1.905 11.111 ( -1.482 -1.396 -1.101) 2.314 13.003 ( -0.365 -1.034 -0.800) 1.357 13.004 ( -0.436 -1.043 -0.662) 1.311 13.020 ( 0.861 -1.153 -1.576) 2.134 13.054 ( -2.402 -1.749 -2.012) 3.588 13.153 ( 0.482 0.778 0.842) 1.243 13.158 ( -0.047 0.448 0.928) 1.032 13.174 ( 1.319 0.644 0.452) 1.536 13.186 ( 1.233 -0.040 0.057) 1.235 13.204 ( -0.609 0.969 0.817) 1.406 13.222 ( -0.832 0.023 1.012) 1.310 13.246 ( 0.428 1.025 -0.085) 1.114 13.253 ( -0.090 0.543 0.123) 0.564 13.480 ( 0.580 0.663 0.836) 1.215 13.487 ( -0.074 0.384 0.841) 0.928 13.497 ( 0.838 0.396 0.077) 0.930 13.508 ( 0.040 -0.180 -0.070) 0.198 13.811 ( 6.020 3.197 2.944) 7.425 13.927 ( -0.322 0.830 0.523) 1.033 13.932 ( -4.343 0.525 0.488) 4.402 13.953 ( -1.959 0.326 0.289) 2.006 14.132 ( 0.387 0.354 -0.171) 0.552 14.170 ( -2.966 -0.468 1.358) 3.295 14.265 ( 1.962 -1.641 -3.139) 4.049 14.291 ( -0.328 -2.859 -2.059) 3.538 15.621 ( 0.351 2.209 1.855) 2.906 15.627 ( -0.060 1.849 2.561) 3.159 15.688 ( 4.237 2.027 1.006) 4.804 15.767 ( -2.760 1.735 1.140) 3.454 15.864 ( 1.110 0.776 0.976) 1.669 15.883 ( -0.123 -1.135 2.080) 2.373 15.950 ( 2.283 0.874 -1.340) 2.787 15.999 ( -2.349 -0.206 -0.963) 2.547 16.268 ( 2.977 1.010 2.133) 3.799 16.294 ( 1.672 0.250 2.132) 2.721 16.465 ( -1.199 -0.022 -0.609) 1.345 16.480 ( -1.804 2.498 -1.846) 3.592 16.661 ( 1.378 3.382 6.519) 7.472 16.662 ( 2.516 3.512 4.475) 6.220 16.787 ( -0.211 3.607 3.196) 4.824 16.848 ( -4.881 0.109 -0.293) 4.891 16.912 ( 3.724 1.488 0.853) 4.100 17.001 ( -3.110 2.422 2.391) 4.610 17.247 ( 8.433 -3.512 -4.597) 10.226 17.315 ( 3.903 -4.200 -3.175) 6.554 17.867 ( -5.515 -3.638 -3.787) 7.615 17.898 ( -6.999 -4.264 -3.466) 8.898 17.947 ( 0.658 -5.404 -5.600) 7.810 17.993 ( -3.539 -5.774 -6.157) 9.153 19.108 ( 1.738 0.899 0.896) 2.152 19.146 ( -1.808 0.480 0.386) 1.910 19.162 ( 0.661 0.232 0.227) 0.737 19.167 ( 0.634 0.136 0.368) 0.746 19.189 ( -1.024 0.162 -0.028) 1.037 19.200 ( -1.373 0.019 0.470) 1.451 19.267 ( 2.059 -1.381 -1.705) 3.009 19.300 ( -1.208 -1.147 -1.194) 2.049 ======================= Grid point 37 (10/11) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 5.075 5.986 2.801) 8.333 1.050 ( 5.398 4.967 -0.608) 7.360 1.108 ( -2.430 0.092 0.251) 2.445 1.145 ( -2.565 -0.742 -2.406) 3.594 1.311 ( 2.229 -2.483 8.018) 8.685 1.382 ( 2.191 -5.828 2.926) 6.879 1.410 ( -5.803 0.341 7.002) 9.100 1.448 ( -1.909 -1.434 1.330) 2.733 1.575 ( 2.805 2.425 -4.534) 5.858 1.599 ( 0.477 2.632 -1.414) 3.025 1.636 ( 1.015 -1.687 -4.574) 4.980 1.686 ( -3.741 -3.423 -2.609) 5.702 1.779 ( 0.612 0.723 0.296) 0.992 1.811 ( 1.308 0.080 -0.366) 1.361 1.822 ( -2.725 3.267 -4.301) 6.050 1.868 ( 1.117 1.520 0.773) 2.039 1.875 ( 2.582 1.041 2.864) 3.994 1.911 ( 0.558 1.280 -0.125) 1.402 1.926 ( 5.915 0.388 0.113) 5.929 1.995 ( -1.037 -1.419 -2.107) 2.744 2.029 ( -1.531 0.360 0.750) 1.743 2.083 ( -4.748 2.270 0.560) 5.292 2.113 ( 1.328 -2.248 1.718) 3.126 2.155 ( -0.802 -2.975 2.367) 3.885 2.187 ( 3.656 2.637 0.644) 4.553 2.202 ( 2.793 1.762 1.354) 3.569 2.252 ( -1.326 1.239 0.292) 1.838 2.274 ( -2.656 3.308 3.428) 5.454 2.289 ( 1.026 -0.496 2.093) 2.383 2.354 ( -2.376 1.556 3.130) 4.227 2.396 ( 1.599 -2.763 0.685) 3.265 2.411 ( 1.700 -0.754 -0.550) 1.939 2.558 ( 3.245 2.538 3.946) 5.705 2.598 ( 2.493 0.661 1.523) 2.995 2.643 ( 2.151 -1.175 3.382) 4.177 2.687 ( 0.743 -2.575 0.886) 2.823 2.742 ( 1.523 4.409 -1.706) 4.967 2.774 ( 0.569 3.975 -2.223) 4.590 2.811 ( 1.111 -0.066 -0.722) 1.327 2.850 ( -0.040 1.244 -3.207) 3.440 2.871 ( -2.987 -1.938 -2.232) 4.202 2.925 ( -4.138 0.764 -3.298) 5.346 2.971 ( -1.155 -4.322 -4.516) 6.357 3.008 ( -2.781 -3.708 -1.717) 4.943 3.138 ( 1.567 1.331 1.388) 2.481 3.163 ( -0.067 -0.249 1.607) 1.627 3.170 ( 0.083 -0.280 1.530) 1.557 3.202 ( -1.732 -2.166 -0.951) 2.932 3.427 ( 2.341 2.580 2.990) 4.590 3.447 ( 1.979 2.745 2.932) 4.478 3.457 ( 1.908 2.206 2.881) 4.100 3.498 ( 2.396 2.134 3.675) 4.879 3.502 ( 2.406 3.684 2.501) 5.062 3.531 ( -0.827 -1.103 2.120) 2.529 3.578 ( -0.263 -0.059 1.683) 1.704 3.587 ( -0.816 1.280 2.542) 2.960 3.626 ( -0.791 1.304 1.052) 1.853 3.636 ( 1.708 -1.032 0.842) 2.166 3.673 ( 1.135 -4.194 1.745) 4.682 3.701 ( 0.412 -1.730 -0.424) 1.828 3.754 ( -0.169 2.842 -3.532) 4.537 3.764 ( 0.739 2.719 -0.963) 2.978 3.820 ( 1.277 2.496 -2.513) 3.765 3.860 ( -2.167 -2.092 -0.598) 3.070 3.869 ( -1.482 -2.690 -1.726) 3.523 3.875 ( -1.613 -2.339 -1.356) 3.148 3.897 ( -2.846 -3.695 -1.354) 4.856 3.912 ( -3.518 -4.676 1.204) 5.974 4.018 ( 1.157 2.626 -4.024) 4.943 4.050 ( -0.496 1.141 -3.240) 3.471 4.094 ( -1.398 -2.343 -2.510) 3.708 4.116 ( -1.771 -2.618 -0.818) 3.265 4.190 ( 0.492 0.519 -0.898) 1.148 4.206 ( 0.430 -0.211 -0.236) 0.534 4.239 ( -3.153 -0.153 0.024) 3.156 4.255 ( -2.091 -0.746 -1.425) 2.638 4.368 ( 2.745 0.440 -4.699) 5.459 4.386 ( 2.124 0.708 -3.438) 4.103 4.464 ( -2.444 -3.282 -3.756) 5.554 4.482 ( -2.077 -3.855 -0.862) 4.463 4.537 ( 1.270 2.586 1.455) 3.228 4.561 ( -0.958 0.865 -0.475) 1.376 4.564 ( 1.886 1.838 0.921) 2.790 4.583 ( 0.338 -0.510 0.360) 0.711 4.649 ( 0.048 2.100 1.920) 2.846 4.663 ( -0.345 0.160 1.163) 1.224 4.723 ( -1.086 -1.876 0.859) 2.331 4.734 ( -1.704 -2.447 -0.084) 2.983 7.267 ( 1.840 1.985 1.428) 3.060 7.302 ( -0.502 1.061 1.659) 2.032 7.315 ( 0.771 -1.066 1.784) 2.217 7.354 ( -1.822 -2.212 1.601) 3.282 7.437 ( 2.356 2.690 -1.022) 3.719 7.492 ( -2.928 4.113 -1.854) 5.378 7.497 ( 3.771 -2.891 -2.093) 5.192 7.576 ( -3.850 -3.932 -2.363) 5.988 7.717 ( 2.303 2.581 2.655) 4.361 7.722 ( 1.936 2.875 1.957) 3.980 7.780 ( 0.554 -1.000 2.676) 2.910 7.799 ( -0.887 -2.055 1.305) 2.591 7.969 ( 1.176 4.397 2.243) 5.074 7.989 ( 0.491 2.053 2.327) 3.142 8.004 ( 1.704 4.105 2.229) 4.972 8.022 ( 5.099 0.180 0.215) 5.106 8.055 ( -0.449 -2.691 1.093) 2.939 8.112 ( 0.836 -3.590 0.565) 3.729 8.115 ( -2.958 2.035 -0.510) 3.627 8.164 ( -3.001 -1.263 -1.901) 3.770 8.350 ( 2.555 1.413 -0.042) 2.920 8.382 ( 2.315 -0.542 -1.002) 2.581 8.426 ( -1.853 0.082 -0.393) 1.895 8.457 ( -2.032 -1.236 -1.856) 3.017 8.612 ( 1.360 1.763 0.559) 2.296 8.636 ( -0.272 1.163 0.117) 1.201 8.650 ( 0.327 -0.576 -0.483) 0.819 8.673 ( -1.706 -0.752 -1.961) 2.706 8.722 ( 0.293 0.116 0.670) 0.740 8.732 ( 0.666 -0.126 0.865) 1.099 8.736 ( 1.609 0.110 0.757) 1.782 8.766 ( -0.141 0.989 -0.056) 1.001 8.787 ( -1.714 -0.386 -0.017) 1.757 8.800 ( 3.329 -1.751 1.139) 3.930 8.808 ( -2.322 1.937 1.152) 3.236 8.863 ( -2.293 -3.362 2.462) 4.756 8.922 ( 1.341 1.839 -1.475) 2.712 8.998 ( -5.759 3.670 -1.351) 6.961 9.022 ( 3.043 -6.684 -2.085) 7.634 9.072 ( -1.402 -1.589 -2.405) 3.205 9.133 ( 2.065 1.107 -0.782) 2.470 9.186 ( -0.311 0.135 2.263) 2.288 9.198 ( -0.948 -2.162 2.049) 3.126 9.240 ( -2.246 -1.962 3.123) 4.318 9.330 ( 1.181 2.035 -4.597) 5.164 9.351 ( 0.409 1.709 -2.527) 3.078 9.375 ( -0.069 -0.426 -4.180) 4.202 9.405 ( -1.843 -1.707 -1.960) 3.186 9.771 ( 1.750 2.478 1.553) 3.408 9.795 ( -0.485 3.287 2.582) 4.208 9.816 ( 2.954 -1.238 1.048) 3.370 9.842 ( 0.456 -0.627 1.988) 2.133 9.918 ( 0.870 1.273 -2.037) 2.555 9.958 ( -2.489 -1.053 -1.800) 3.247 9.960 ( -1.241 -2.447 -2.102) 3.456 9.986 ( -2.754 -2.732 -1.082) 4.027 10.620 ( 2.048 3.045 3.699) 5.210 10.634 ( 2.363 1.531 3.284) 4.326 10.648 ( 0.671 1.927 4.881) 5.291 10.679 ( -0.726 -0.971 3.717) 3.910 10.718 ( 5.175 3.047 1.535) 6.199 10.774 ( 4.729 -1.788 0.429) 5.074 10.801 ( -2.502 4.671 -0.157) 5.301 10.823 ( 4.156 4.231 -1.104) 6.033 10.884 ( -4.365 -2.401 0.289) 4.991 10.921 ( -3.406 -0.372 -1.217) 3.636 10.940 ( -0.349 -4.037 -0.893) 4.149 10.957 ( -1.459 -2.503 -2.163) 3.616 11.046 ( 0.215 0.018 -2.267) 2.277 11.054 ( -0.441 -0.848 -1.569) 1.838 11.066 ( -0.957 -0.607 -1.898) 2.211 11.079 ( -1.747 -1.557 -1.751) 2.923 12.989 ( -0.309 -0.177 -1.306) 1.353 12.994 ( -0.728 0.197 -1.365) 1.559 12.997 ( 0.082 -0.830 -1.576) 1.783 13.015 ( -1.556 -1.690 -1.829) 2.936 13.169 ( 0.686 0.670 0.894) 1.311 13.175 ( 0.339 0.711 0.653) 1.023 13.182 ( 0.496 0.106 0.967) 1.092 13.190 ( 0.061 0.044 0.315) 0.323 13.218 ( 0.668 0.914 1.529) 1.902 13.231 ( -0.310 0.806 0.764) 1.152 13.246 ( 0.289 -0.868 0.496) 1.041 13.252 ( -0.200 -0.524 0.172) 0.586 13.494 ( 0.484 0.648 0.146) 0.821 13.499 ( 0.008 0.669 0.097) 0.676 13.502 ( 0.517 -0.060 -0.109) 0.532 13.507 ( -0.038 -0.072 -0.403) 0.411 13.882 ( 3.701 3.538 3.656) 6.291 13.936 ( -0.368 -0.671 2.647) 2.756 13.941 ( 0.065 0.313 2.764) 2.783 13.946 ( -0.684 -0.960 2.605) 2.859 14.141 ( 1.392 1.548 -1.010) 2.313 14.191 ( -2.641 1.564 -2.051) 3.692 14.203 ( 0.768 -3.210 -2.121) 3.924 14.241 ( -2.400 -2.304 -3.160) 4.588 15.665 ( 2.160 2.164 3.299) 4.498 15.692 ( 0.397 3.219 3.226) 4.574 15.702 ( 3.041 -0.181 3.384) 4.554 15.765 ( -1.800 -2.339 3.681) 4.718 15.888 ( 1.373 2.232 -1.138) 2.857 15.910 ( -0.428 2.715 -0.752) 2.850 15.942 ( 1.374 -1.334 -2.379) 3.054 15.975 ( -1.512 -2.307 -1.443) 3.113 16.314 ( 2.555 3.742 4.295) 6.244 16.342 ( 1.247 2.895 2.625) 4.102 16.432 ( -1.673 -3.295 3.850) 5.337 16.444 ( -1.535 -3.320 2.232) 4.285 16.762 ( 4.087 5.878 -0.062) 7.159 16.779 ( 2.449 4.859 -0.112) 5.442 16.807 ( 2.154 0.496 1.353) 2.592 16.882 ( -1.300 -2.906 -2.081) 3.804 16.958 ( 5.548 5.221 0.049) 7.618 17.063 ( 1.261 2.061 -3.469) 4.228 17.143 ( -2.171 -3.169 -0.204) 3.847 17.232 ( -5.092 -4.678 -4.847) 8.444 17.794 ( -1.870 -1.558 -2.204) 3.284 17.822 ( -3.468 -2.731 -4.343) 6.192 17.853 ( -2.733 -2.960 -4.131) 5.770 17.867 ( -4.389 -5.087 -3.199) 7.441 19.131 ( 1.286 1.287 0.905) 2.032 19.151 ( -0.185 -0.169 0.465) 0.528 19.159 ( -0.188 -0.222 0.818) 0.868 19.167 ( -0.716 -0.717 1.308) 1.655 19.194 ( 1.367 1.454 -0.557) 2.071 19.228 ( -1.241 1.494 -1.065) 2.215 19.232 ( 1.348 -1.368 -0.996) 2.163 19.270 ( -1.760 -1.838 -1.118) 2.780 ======================= Grid point 62 (11/11) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 2.694 2.694 2.694) 4.666 1.072 ( 2.694 2.694 2.694) 4.666 1.120 ( -0.452 -0.452 -0.452) 0.783 1.120 ( -0.452 -0.452 -0.452) 0.783 1.424 ( 0.556 0.556 0.556) 0.964 1.433 ( 1.611 1.611 1.611) 2.790 1.433 ( 1.611 1.611 1.611) 2.790 1.485 ( -0.437 -0.437 -0.437) 0.757 1.506 ( 0.163 0.163 0.163) 0.283 1.565 ( -2.343 -2.343 -2.343) 4.058 1.565 ( -2.343 -2.343 -2.343) 4.058 1.623 ( -4.411 -4.411 -4.411) 7.640 1.758 ( -0.869 -0.869 -0.869) 1.504 1.758 ( -0.869 -0.869 -0.869) 1.504 1.788 ( -2.223 -2.223 -2.223) 3.850 1.788 ( -2.223 -2.223 -2.223) 3.850 1.945 ( 2.635 2.635 2.635) 4.563 1.965 ( 2.223 2.223 2.223) 3.850 1.980 ( 1.356 1.356 1.356) 2.349 1.980 ( 1.356 1.356 1.356) 2.349 2.094 ( 3.520 3.520 3.520) 6.097 2.094 ( 3.520 3.520 3.520) 6.097 2.200 ( 1.647 1.647 1.647) 2.852 2.200 ( 1.647 1.647 1.647) 2.852 2.209 ( 2.207 2.207 2.207) 3.822 2.229 ( 0.683 0.683 0.683) 1.182 2.276 ( 3.571 3.571 3.571) 6.184 2.320 ( -0.550 -0.550 -0.550) 0.952 2.320 ( -0.550 -0.550 -0.550) 0.952 2.382 ( 0.114 0.114 0.114) 0.198 2.385 ( -1.481 -1.481 -1.481) 2.564 2.385 ( -1.481 -1.481 -1.481) 2.564 2.638 ( 2.627 2.627 2.627) 4.550 2.638 ( 2.627 2.627 2.627) 4.550 2.704 ( 1.120 1.120 1.120) 1.939 2.712 ( 0.565 0.565 0.565) 0.979 2.725 ( 0.531 0.531 0.531) 0.920 2.725 ( 0.531 0.531 0.531) 0.920 2.801 ( -0.097 -0.097 -0.097) 0.169 2.808 ( -2.321 -2.321 -2.321) 4.020 2.808 ( -2.321 -2.321 -2.321) 4.020 2.855 ( -3.579 -3.579 -3.579) 6.198 2.855 ( -3.579 -3.579 -3.579) 6.198 2.918 ( -5.862 -5.862 -5.862) 10.154 3.172 ( 1.469 1.469 1.469) 2.544 3.187 ( 0.280 0.280 0.280) 0.485 3.192 ( 0.192 0.192 0.192) 0.332 3.192 ( 0.192 0.192 0.192) 0.332 3.512 ( 3.408 3.408 3.408) 5.903 3.513 ( 3.330 3.330 3.330) 5.767 3.513 ( 3.330 3.330 3.330) 5.767 3.570 ( 3.390 3.390 3.390) 5.872 3.570 ( 3.390 3.390 3.390) 5.872 3.598 ( -0.109 -0.109 -0.109) 0.188 3.618 ( 0.986 0.986 0.986) 1.708 3.618 ( 0.986 0.986 0.986) 1.708 3.661 ( -0.348 -0.348 -0.348) 0.603 3.661 ( -0.348 -0.348 -0.348) 0.603 3.684 ( -0.817 -0.817 -0.817) 1.415 3.684 ( -0.817 -0.817 -0.817) 1.415 3.695 ( 3.525 3.525 3.525) 6.106 3.767 ( 0.516 0.516 0.516) 0.894 3.794 ( 1.321 1.321 1.321) 2.288 3.815 ( -3.409 -3.409 -3.409) 5.904 3.815 ( -3.409 -3.409 -3.409) 5.904 3.845 ( -0.886 -0.886 -0.886) 1.535 3.887 ( -1.925 -1.925 -1.925) 3.333 3.887 ( -1.925 -1.925 -1.925) 3.333 3.980 ( -0.787 -0.787 -0.787) 1.363 3.980 ( -0.787 -0.787 -0.787) 1.363 4.014 ( -2.650 -2.650 -2.650) 4.589 4.069 ( -3.762 -3.762 -3.762) 6.516 4.194 ( 1.175 1.175 1.175) 2.036 4.234 ( -0.329 -0.329 -0.329) 0.569 4.235 ( 0.265 0.265 0.265) 0.459 4.235 ( 0.265 0.265 0.265) 0.459 4.320 ( -0.592 -0.592 -0.592) 1.026 4.320 ( -0.592 -0.592 -0.592) 1.026 4.373 ( -3.534 -3.534 -3.534) 6.120 4.412 ( -4.565 -4.565 -4.565) 7.906 4.572 ( 1.025 1.025 1.025) 1.775 4.572 ( 1.025 1.025 1.025) 1.775 4.587 ( 0.348 0.348 0.348) 0.602 4.587 ( 0.348 0.348 0.348) 0.602 4.688 ( 1.369 1.369 1.369) 2.370 4.688 ( 1.369 1.369 1.369) 2.370 4.725 ( -0.672 -0.672 -0.672) 1.164 4.725 ( -0.672 -0.672 -0.672) 1.164 7.304 ( 2.170 2.170 2.170) 3.758 7.343 ( 0.771 0.771 0.771) 1.336 7.343 ( 0.771 0.771 0.771) 1.336 7.360 ( -0.206 -0.206 -0.206) 0.357 7.447 ( -0.227 -0.227 -0.227) 0.393 7.452 ( -0.443 -0.443 -0.443) 0.768 7.452 ( -0.443 -0.443 -0.443) 0.768 7.514 ( -3.420 -3.420 -3.420) 5.923 7.776 ( 2.480 2.480 2.480) 4.296 7.776 ( 2.480 2.480 2.480) 4.296 7.817 ( 0.199 0.199 0.199) 0.344 7.817 ( 0.199 0.199 0.199) 0.344 8.021 ( 1.877 1.877 1.877) 3.251 8.039 ( 0.919 0.919 0.919) 1.591 8.043 ( 2.195 2.195 2.195) 3.801 8.043 ( 2.195 2.195 2.195) 3.801 8.088 ( 0.109 0.109 0.109) 0.189 8.088 ( 0.109 0.109 0.109) 0.189 8.125 ( -0.859 -0.859 -0.859) 1.489 8.125 ( -0.859 -0.859 -0.859) 1.489 8.351 ( 0.603 0.603 0.603) 1.044 8.365 ( -0.206 -0.206 -0.206) 0.356 8.405 ( -2.144 -2.144 -2.144) 3.713 8.405 ( -2.144 -2.144 -2.144) 3.713 8.624 ( 0.556 0.556 0.556) 0.962 8.637 ( -0.348 -0.348 -0.348) 0.603 8.637 ( -0.348 -0.348 -0.348) 0.603 8.641 ( -0.833 -0.833 -0.833) 1.443 8.740 ( 0.654 0.654 0.654) 1.133 8.740 ( 0.654 0.654 0.654) 1.133 8.759 ( -0.085 -0.085 -0.085) 0.147 8.759 ( -0.085 -0.085 -0.085) 0.147 8.818 ( 1.688 1.688 1.688) 2.924 8.818 ( 1.688 1.688 1.688) 2.924 8.856 ( 3.117 3.117 3.117) 5.398 8.891 ( -0.422 -0.422 -0.422) 0.730 8.891 ( -0.422 -0.422 -0.422) 0.730 8.959 ( -2.670 -2.670 -2.670) 4.624 8.989 ( -2.634 -2.634 -2.634) 4.562 8.989 ( -2.634 -2.634 -2.634) 4.562 9.145 ( 2.008 2.008 2.008) 3.479 9.210 ( -1.110 -1.110 -1.110) 1.922 9.211 ( -1.845 -1.845 -1.845) 3.196 9.211 ( -1.845 -1.845 -1.845) 3.196 9.326 ( 0.699 0.699 0.699) 1.210 9.329 ( 0.988 0.988 0.988) 1.712 9.329 ( 0.988 0.988 0.988) 1.712 9.371 ( -1.524 -1.524 -1.524) 2.639 9.806 ( 1.994 1.994 1.994) 3.453 9.844 ( 1.111 1.111 1.111) 1.925 9.844 ( 1.111 1.111 1.111) 1.925 9.874 ( -0.811 -0.811 -0.811) 1.405 9.880 ( 0.889 0.889 0.889) 1.539 9.915 ( -1.594 -1.594 -1.594) 2.760 9.915 ( -1.594 -1.594 -1.594) 2.760 9.949 ( -2.365 -2.365 -2.365) 4.095 10.702 ( 3.159 3.159 3.159) 5.472 10.702 ( 3.159 3.159 3.159) 5.472 10.750 ( 1.314 1.314 1.314) 2.276 10.750 ( 1.314 1.314 1.314) 2.276 10.751 ( 2.931 2.931 2.931) 5.077 10.798 ( 0.443 0.443 0.443) 0.767 10.803 ( 1.860 1.860 1.860) 3.222 10.803 ( 1.860 1.860 1.860) 3.222 10.886 ( -1.775 -1.775 -1.775) 3.074 10.886 ( -1.775 -1.775 -1.775) 3.074 10.905 ( -2.090 -2.090 -2.090) 3.620 10.905 ( -2.090 -2.090 -2.090) 3.620 11.007 ( -0.658 -0.658 -0.658) 1.141 11.023 ( -1.405 -1.405 -1.405) 2.434 11.023 ( -1.405 -1.405 -1.405) 2.434 11.036 ( -2.058 -2.058 -2.058) 3.565 12.970 ( -0.472 -0.472 -0.472) 0.817 12.972 ( -0.584 -0.584 -0.584) 1.012 12.972 ( -0.584 -0.584 -0.584) 1.012 12.981 ( -1.210 -1.210 -1.210) 2.096 13.190 ( 0.709 0.709 0.709) 1.228 13.190 ( 0.709 0.709 0.709) 1.228 13.197 ( 0.387 0.387 0.387) 0.671 13.197 ( 0.387 0.387 0.387) 0.671 13.240 ( 0.305 0.305 0.305) 0.529 13.240 ( 0.305 0.305 0.305) 0.529 13.250 ( -0.217 -0.217 -0.217) 0.375 13.250 ( -0.217 -0.217 -0.217) 0.375 13.498 ( 0.222 0.222 0.222) 0.385 13.501 ( 0.037 0.037 0.037) 0.063 13.501 ( 0.037 0.037 0.037) 0.063 13.503 ( -0.064 -0.064 -0.064) 0.112 13.962 ( 3.741 3.741 3.741) 6.480 13.994 ( 1.882 1.882 1.882) 3.260 13.994 ( 1.882 1.882 1.882) 3.260 14.003 ( 2.139 2.139 2.139) 3.705 14.116 ( -0.682 -0.682 -0.682) 1.181 14.150 ( -2.072 -2.072 -2.072) 3.589 14.150 ( -2.072 -2.072 -2.072) 3.589 14.171 ( -2.972 -2.972 -2.972) 5.148 15.743 ( 3.434 3.434 3.434) 5.948 15.768 ( 2.930 2.930 2.930) 5.075 15.768 ( 2.930 2.930 2.930) 5.075 15.824 ( 0.791 0.791 0.791) 1.370 15.877 ( -1.192 -1.192 -1.192) 2.065 15.888 ( -0.656 -0.656 -0.656) 1.136 15.888 ( -0.656 -0.656 -0.656) 1.136 15.935 ( -2.482 -2.482 -2.482) 4.300 16.409 ( 3.621 3.621 3.621) 6.271 16.409 ( 3.621 3.621 3.621) 6.271 16.475 ( 0.120 0.120 0.120) 0.208 16.475 ( 0.120 0.120 0.120) 0.208 16.782 ( 1.377 1.377 1.377) 2.385 16.782 ( 1.377 1.377 1.377) 2.385 16.827 ( -1.727 -1.727 -1.727) 2.992 16.827 ( -1.727 -1.727 -1.727) 2.992 16.984 ( 3.205 3.205 3.205) 5.552 17.028 ( 0.638 0.638 0.638) 1.105 17.113 ( -4.253 -4.253 -4.253) 7.366 17.113 ( -4.253 -4.253 -4.253) 7.366 17.753 ( -1.448 -1.448 -1.448) 2.508 17.753 ( -1.448 -1.448 -1.448) 2.508 17.775 ( -2.439 -2.439 -2.439) 4.224 17.790 ( -3.432 -3.432 -3.432) 5.944 19.154 ( 1.192 1.192 1.192) 2.064 19.165 ( 0.685 0.685 0.685) 1.186 19.180 ( 0.420 0.420 0.420) 0.728 19.180 ( 0.420 0.420 0.420) 0.728 19.199 ( -0.258 -0.258 -0.258) 0.446 19.199 ( -0.258 -0.258 -0.258) 0.446 19.211 ( -0.463 -0.463 -0.463) 0.801 19.241 ( -1.721 -1.721 -1.721) 2.981 =================== 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 3/27000 10.0 104.199 104.199 104.199 0.000 0.000 -0.000 3/27000 20.0 15.734 15.734 15.734 0.000 0.000 0.000 3/27000 30.0 6.576 6.576 6.576 0.000 0.000 0.000 3/27000 40.0 3.907 3.907 3.907 0.000 0.000 0.000 3/27000 50.0 2.748 2.748 2.748 0.000 0.000 0.000 3/27000 60.0 2.121 2.121 2.121 0.000 0.000 0.000 3/27000 70.0 1.732 1.732 1.732 0.000 0.000 0.000 3/27000 80.0 1.468 1.468 1.468 0.000 0.000 0.000 3/27000 90.0 1.276 1.276 1.276 0.000 0.000 0.000 3/27000 100.0 1.131 1.131 1.131 0.000 0.000 0.000 3/27000 110.0 1.018 1.018 1.018 0.000 0.000 0.000 3/27000 120.0 0.926 0.926 0.926 0.000 0.000 0.000 3/27000 130.0 0.850 0.850 0.850 0.000 0.000 0.000 3/27000 140.0 0.787 0.787 0.787 0.000 0.000 0.000 3/27000 150.0 0.733 0.733 0.733 0.000 0.000 0.000 3/27000 160.0 0.687 0.687 0.687 0.000 0.000 0.000 3/27000 170.0 0.646 0.646 0.646 0.000 0.000 0.000 3/27000 180.0 0.610 0.610 0.610 0.000 0.000 0.000 3/27000 190.0 0.578 0.578 0.578 0.000 0.000 0.000 3/27000 200.0 0.550 0.550 0.550 0.000 0.000 0.000 3/27000 210.0 0.524 0.524 0.524 0.000 0.000 0.000 3/27000 220.0 0.501 0.501 0.501 0.000 0.000 0.000 3/27000 230.0 0.480 0.480 0.480 0.000 0.000 0.000 3/27000 240.0 0.460 0.460 0.460 0.000 0.000 0.000 3/27000 250.0 0.443 0.443 0.443 0.000 0.000 0.000 3/27000 260.0 0.426 0.426 0.426 0.000 0.000 0.000 3/27000 270.0 0.411 0.411 0.411 0.000 0.000 0.000 3/27000 280.0 0.397 0.397 0.397 0.000 0.000 0.000 3/27000 290.0 0.383 0.383 0.383 0.000 0.000 0.000 3/27000 300.0 0.371 0.371 0.371 0.000 0.000 0.000 3/27000 310.0 0.360 0.360 0.360 0.000 0.000 0.000 3/27000 320.0 0.349 0.349 0.349 0.000 0.000 0.000 3/27000 330.0 0.338 0.338 0.338 0.000 0.000 0.000 3/27000 340.0 0.329 0.329 0.329 0.000 0.000 0.000 3/27000 350.0 0.320 0.320 0.320 0.000 0.000 0.000 3/27000 360.0 0.311 0.311 0.311 0.000 0.000 0.000 3/27000 370.0 0.303 0.303 0.303 0.000 0.000 0.000 3/27000 380.0 0.295 0.295 0.295 0.000 0.000 0.000 3/27000 390.0 0.288 0.288 0.288 0.000 0.000 0.000 3/27000 400.0 0.281 0.281 0.281 0.000 0.000 0.000 3/27000 410.0 0.274 0.274 0.274 0.000 0.000 0.000 3/27000 420.0 0.268 0.268 0.268 0.000 0.000 0.000 3/27000 430.0 0.262 0.262 0.262 0.000 0.000 0.000 3/27000 440.0 0.256 0.256 0.256 0.000 0.000 0.000 3/27000 450.0 0.250 0.250 0.250 0.000 0.000 0.000 3/27000 460.0 0.245 0.245 0.245 0.000 0.000 0.000 3/27000 470.0 0.240 0.240 0.240 0.000 0.000 0.000 3/27000 480.0 0.235 0.235 0.235 0.000 0.000 0.000 3/27000 490.0 0.230 0.230 0.230 0.000 0.000 0.000 3/27000 500.0 0.226 0.226 0.226 0.000 0.000 0.000 3/27000 510.0 0.222 0.222 0.222 0.000 0.000 0.000 3/27000 520.0 0.217 0.217 0.217 0.000 0.000 0.000 3/27000 530.0 0.213 0.213 0.213 0.000 0.000 0.000 3/27000 540.0 0.209 0.209 0.209 0.000 0.000 0.000 3/27000 550.0 0.206 0.206 0.206 0.000 0.000 0.000 3/27000 560.0 0.202 0.202 0.202 0.000 0.000 0.000 3/27000 570.0 0.199 0.199 0.199 0.000 0.000 0.000 3/27000 580.0 0.195 0.195 0.195 0.000 0.000 0.000 3/27000 590.0 0.192 0.192 0.192 0.000 0.000 0.000 3/27000 600.0 0.189 0.189 0.189 0.000 0.000 0.000 3/27000 610.0 0.186 0.186 0.186 0.000 0.000 0.000 3/27000 620.0 0.183 0.183 0.183 0.000 0.000 0.000 3/27000 630.0 0.180 0.180 0.180 0.000 0.000 0.000 3/27000 640.0 0.177 0.177 0.177 0.000 0.000 0.000 3/27000 650.0 0.175 0.175 0.175 0.000 0.000 0.000 3/27000 660.0 0.172 0.172 0.172 0.000 0.000 0.000 3/27000 670.0 0.169 0.169 0.169 0.000 0.000 0.000 3/27000 680.0 0.167 0.167 0.167 0.000 0.000 0.000 3/27000 690.0 0.165 0.165 0.165 0.000 0.000 0.000 3/27000 700.0 0.162 0.162 0.162 0.000 0.000 0.000 3/27000 710.0 0.160 0.160 0.160 0.000 0.000 0.000 3/27000 720.0 0.158 0.158 0.158 0.000 0.000 0.000 3/27000 730.0 0.156 0.156 0.156 0.000 0.000 0.000 3/27000 740.0 0.154 0.154 0.154 0.000 0.000 0.000 3/27000 750.0 0.152 0.152 0.152 0.000 0.000 0.000 3/27000 760.0 0.150 0.150 0.150 0.000 0.000 0.000 3/27000 770.0 0.148 0.148 0.148 0.000 0.000 0.000 3/27000 780.0 0.146 0.146 0.146 0.000 0.000 0.000 3/27000 790.0 0.144 0.144 0.144 0.000 0.000 0.000 3/27000 800.0 0.142 0.142 0.142 0.000 0.000 0.000 3/27000 810.0 0.140 0.140 0.140 0.000 0.000 0.000 3/27000 820.0 0.139 0.139 0.139 0.000 0.000 0.000 3/27000 830.0 0.137 0.137 0.137 0.000 0.000 0.000 3/27000 840.0 0.135 0.135 0.135 0.000 0.000 0.000 3/27000 850.0 0.134 0.134 0.134 0.000 0.000 0.000 3/27000 860.0 0.132 0.132 0.132 0.000 0.000 0.000 3/27000 870.0 0.131 0.131 0.131 0.000 0.000 0.000 3/27000 880.0 0.129 0.129 0.129 0.000 0.000 0.000 3/27000 890.0 0.128 0.128 0.128 0.000 0.000 0.000 3/27000 900.0 0.127 0.127 0.127 0.000 0.000 0.000 3/27000 910.0 0.125 0.125 0.125 0.000 0.000 0.000 3/27000 920.0 0.124 0.124 0.124 0.000 0.000 0.000 3/27000 930.0 0.122 0.122 0.122 0.000 0.000 0.000 3/27000 940.0 0.121 0.121 0.121 0.000 0.000 0.000 3/27000 950.0 0.120 0.120 0.120 0.000 0.000 0.000 3/27000 960.0 0.119 0.119 0.119 0.000 0.000 0.000 3/27000 970.0 0.117 0.117 0.117 0.000 0.000 0.000 3/27000 980.0 0.116 0.116 0.116 0.000 0.000 0.000 3/27000 990.0 0.115 0.115 0.115 0.000 0.000 0.000 3/27000 1000.0 0.114 0.114 0.114 0.000 0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:26:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|