----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:42:34]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.526082360000000 5.526082360000000 5.526082360000000 b 5.526082360000000 -5.526082360000000 5.526082360000000 c 5.526082360000000 5.526082360000000 -5.526082360000000 Atomic positions (fractional): *1 O 0.74097338992129 0.22925238009987 0.26893078553279 15.999 2 O 0.75902661007871 0.02795739561150 0.48827899017859 15.999 3 O 0.46032159456709 0.47204260438850 0.23106921446722 15.999 4 O 0.02795739561150 0.48827899017859 0.75902661007871 15.999 5 O 0.26893078553279 0.74097338992129 0.22925238009987 15.999 6 O 0.01172100982142 0.03967840543291 0.27074761990013 15.999 7 O 0.27074761990013 0.01172100982141 0.03967840543291 15.999 8 O 0.48827899017859 0.75902661007871 0.02795739561150 15.999 9 O 0.47204260438850 0.23106921446721 0.46032159456709 15.999 10 O 0.23106921446722 0.46032159456709 0.47204260438850 15.999 11 O 0.22925238009987 0.26893078553279 0.74097338992129 15.999 12 O 0.03967840543291 0.27074761990013 0.01172100982142 15.999 13 O 0.25902661007871 0.77074761990013 0.73106921446721 15.999 14 O 0.24097338992129 0.97204260438850 0.51172100982141 15.999 15 O 0.53967840543291 0.52795739561150 0.76893078553279 15.999 16 O 0.97204260438850 0.51172100982141 0.24097338992129 15.999 17 O 0.96032159456709 0.72925238009987 0.98827899017859 15.999 18 O 0.77074761990013 0.73106921446721 0.25902661007871 15.999 19 O 0.76893078553279 0.53967840543291 0.52795739561150 15.999 20 O 0.52795739561150 0.76893078553279 0.53967840543291 15.999 21 O 0.51172100982141 0.24097338992129 0.97204260438850 15.999 22 O 0.72925238009987 0.98827899017859 0.96032159456709 15.999 23 O 0.98827899017859 0.96032159456709 0.72925238009987 15.999 24 O 0.73106921446721 0.25902661007871 0.77074761990013 15.999 *25 Nd 0.03086888194289 0.75000000000000 0.78086888194290 144.242 26 Nd 0.71913111805710 0.46913111805711 0.25000000000000 144.242 27 Nd 0.75000000000000 0.78086888194290 0.03086888194289 144.242 28 Nd 0.78086888194290 0.03086888194290 0.75000000000000 144.242 29 Nd 0.25000000000000 0.71913111805710 0.46913111805710 144.242 30 Nd 0.46913111805711 0.25000000000000 0.71913111805710 144.242 31 Nd 0.96913111805710 0.25000000000000 0.21913111805710 144.242 32 Nd 0.28086888194289 0.53086888194290 0.75000000000000 144.242 33 Nd 0.25000000000000 0.21913111805710 0.96913111805710 144.242 34 Nd 0.21913111805710 0.96913111805710 0.25000000000000 144.242 35 Nd 0.75000000000000 0.28086888194290 0.53086888194290 144.242 36 Nd 0.53086888194290 0.75000000000000 0.28086888194289 144.242 *37 Nd 0.50000000000000 0.00000000000000 0.00000000000000 144.242 38 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 39 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 40 Nd 0.00000000000000 0.50000000000000 0.00000000000000 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.052164720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052164720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.052164720000000 Atomic positions (fractional): *1 O 0.37860488785569 0.89032589767710 0.85064749224419 15.999 > 1 2 O 0.37860488785569 0.10967410232290 0.64935250775581 15.999 > 2 3 O 0.12139511214432 0.10967410232290 0.35064749224419 15.999 > 3 4 O 0.60967410232290 0.14935250775581 0.87860488785569 15.999 > 4 5 O 0.35064749224419 0.87860488785569 0.39032589767710 15.999 > 5 6 O 0.14935250775581 0.12139511214432 0.89032589767710 15.999 > 6 7 O 0.39032589767710 0.64935250775581 0.62139511214431 15.999 > 7 8 O 0.14935250775581 0.87860488785569 0.60967410232290 15.999 > 8 9 O 0.60967410232290 0.85064749224419 0.62139511214431 15.999 > 9 10 O 0.35064749224419 0.12139511214432 0.10967410232290 15.999 > 10 11 O 0.39032589767710 0.35064749224419 0.87860488785569 15.999 > 11 12 O 0.12139511214432 0.89032589767710 0.14935250775581 15.999 > 12 13 O 0.12139511214432 0.60967410232290 0.64935250775581 15.999 > 13 14 O 0.12139511214432 0.39032589767710 0.85064749224419 15.999 > 14 15 O 0.37860488785569 0.39032589767710 0.14935250775581 15.999 > 15 16 O 0.89032589767710 0.35064749224419 0.62139511214431 15.999 > 16 17 O 0.37860488785569 0.60967410232290 0.35064749224419 15.999 > 17 18 O 0.10967410232290 0.14935250775581 0.62139511214431 15.999 > 18 19 O 0.14935250775581 0.37860488785569 0.39032589767710 15.999 > 19 20 O 0.89032589767710 0.64935250775581 0.87860488785569 15.999 > 20 21 O 0.35064749224419 0.62139511214431 0.89032589767710 15.999 > 21 22 O 0.10967410232290 0.85064749224419 0.87860488785569 15.999 > 22 23 O 0.35064749224419 0.37860488785569 0.60967410232290 15.999 > 23 24 O 0.14935250775581 0.62139511214431 0.10967410232290 15.999 > 24 25 O 0.87860488785569 0.39032589767710 0.35064749224419 15.999 > 1 26 O 0.87860488785569 0.60967410232290 0.14935250775581 15.999 > 2 27 O 0.62139511214431 0.60967410232290 0.85064749224419 15.999 > 3 28 O 0.10967410232290 0.64935250775581 0.37860488785569 15.999 > 4 29 O 0.85064749224419 0.37860488785569 0.89032589767710 15.999 > 5 30 O 0.64935250775581 0.62139511214431 0.39032589767710 15.999 > 6 31 O 0.89032589767710 0.14935250775581 0.12139511214432 15.999 > 7 32 O 0.64935250775581 0.37860488785569 0.10967410232290 15.999 > 8 33 O 0.10967410232290 0.35064749224419 0.12139511214432 15.999 > 9 34 O 0.85064749224419 0.62139511214431 0.60967410232290 15.999 > 10 35 O 0.89032589767710 0.85064749224419 0.37860488785569 15.999 > 11 36 O 0.62139511214431 0.39032589767710 0.64935250775581 15.999 > 12 37 O 0.62139511214431 0.10967410232290 0.14935250775581 15.999 > 13 38 O 0.62139511214431 0.89032589767710 0.35064749224419 15.999 > 14 39 O 0.87860488785569 0.89032589767710 0.64935250775581 15.999 > 15 40 O 0.39032589767710 0.85064749224419 0.12139511214432 15.999 > 16 41 O 0.87860488785569 0.10967410232290 0.85064749224419 15.999 > 17 42 O 0.60967410232290 0.64935250775581 0.12139511214432 15.999 > 18 43 O 0.64935250775581 0.87860488785569 0.89032589767710 15.999 > 19 44 O 0.39032589767710 0.14935250775581 0.37860488785569 15.999 > 20 45 O 0.85064749224419 0.12139511214432 0.39032589767710 15.999 > 21 46 O 0.60967410232290 0.35064749224419 0.37860488785569 15.999 > 22 47 O 0.85064749224419 0.87860488785569 0.10967410232290 15.999 > 23 48 O 0.64935250775581 0.12139511214432 0.60967410232290 15.999 > 24 *49 Nd 0.75000000000000 0.03086888194289 0.00000000000000 144.242 > 25 50 Nd 0.00000000000000 0.25000000000000 0.46913111805711 144.242 > 26 51 Nd 0.03086888194289 0.00000000000000 0.75000000000000 144.242 > 27 52 Nd 0.50000000000000 0.25000000000000 0.53086888194290 144.242 > 28 53 Nd 0.96913111805710 0.50000000000000 0.75000000000000 144.242 > 29 54 Nd 0.25000000000000 0.46913111805711 0.00000000000000 144.242 > 30 55 Nd 0.75000000000000 0.46913111805711 0.50000000000000 144.242 > 31 56 Nd 0.50000000000000 0.25000000000000 0.03086888194289 144.242 > 32 57 Nd 0.46913111805711 0.50000000000000 0.75000000000000 144.242 > 33 58 Nd 0.00000000000000 0.25000000000000 0.96913111805710 144.242 > 34 59 Nd 0.53086888194290 0.00000000000000 0.75000000000000 144.242 > 35 60 Nd 0.25000000000000 0.03086888194289 0.50000000000000 144.242 > 36 *61 Nd 0.25000000000000 0.75000000000000 0.75000000000000 144.242 > 37 62 Nd 0.25000000000000 0.25000000000000 0.25000000000000 144.242 > 38 63 Nd 0.25000000000000 0.25000000000000 0.75000000000000 144.242 > 39 64 Nd 0.75000000000000 0.25000000000000 0.75000000000000 144.242 > 40 65 Nd 0.25000000000000 0.53086888194290 0.50000000000000 144.242 > 25 66 Nd 0.50000000000000 0.75000000000000 0.96913111805710 144.242 > 26 67 Nd 0.53086888194290 0.50000000000000 0.25000000000000 144.242 > 27 68 Nd 0.00000000000000 0.75000000000000 0.03086888194289 144.242 > 28 69 Nd 0.46913111805711 0.00000000000000 0.25000000000000 144.242 > 29 70 Nd 0.75000000000000 0.96913111805710 0.50000000000000 144.242 > 30 71 Nd 0.25000000000000 0.96913111805710 0.00000000000000 144.242 > 31 72 Nd 0.00000000000000 0.75000000000000 0.53086888194290 144.242 > 32 73 Nd 0.96913111805710 0.00000000000000 0.25000000000000 144.242 > 33 74 Nd 0.50000000000000 0.75000000000000 0.46913111805711 144.242 > 34 75 Nd 0.03086888194289 0.50000000000000 0.25000000000000 144.242 > 35 76 Nd 0.75000000000000 0.53086888194290 0.00000000000000 144.242 > 36 77 Nd 0.75000000000000 0.25000000000000 0.25000000000000 144.242 > 37 78 Nd 0.75000000000000 0.75000000000000 0.75000000000000 144.242 > 38 79 Nd 0.75000000000000 0.75000000000000 0.25000000000000 144.242 > 39 80 Nd 0.25000000000000 0.75000000000000 0.25000000000000 144.242 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.052164720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052164720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.052164720000000 Atomic positions (fractional): *1 O 0.37860488785569 0.89032589767710 0.85064749224419 15.999 > 1 2 O 0.37860488785569 0.10967410232290 0.64935250775581 15.999 > 2 3 O 0.12139511214432 0.10967410232290 0.35064749224419 15.999 > 3 4 O 0.60967410232290 0.14935250775581 0.87860488785569 15.999 > 4 5 O 0.35064749224419 0.87860488785569 0.39032589767710 15.999 > 5 6 O 0.14935250775581 0.12139511214432 0.89032589767710 15.999 > 6 7 O 0.39032589767710 0.64935250775581 0.62139511214431 15.999 > 7 8 O 0.14935250775581 0.87860488785569 0.60967410232290 15.999 > 8 9 O 0.60967410232290 0.85064749224419 0.62139511214431 15.999 > 9 10 O 0.35064749224419 0.12139511214432 0.10967410232290 15.999 > 10 11 O 0.39032589767710 0.35064749224419 0.87860488785569 15.999 > 11 12 O 0.12139511214432 0.89032589767710 0.14935250775581 15.999 > 12 13 O 0.12139511214432 0.60967410232290 0.64935250775581 15.999 > 13 14 O 0.12139511214432 0.39032589767710 0.85064749224419 15.999 > 14 15 O 0.37860488785569 0.39032589767710 0.14935250775581 15.999 > 15 16 O 0.89032589767710 0.35064749224419 0.62139511214431 15.999 > 16 17 O 0.37860488785569 0.60967410232290 0.35064749224419 15.999 > 17 18 O 0.10967410232290 0.14935250775581 0.62139511214431 15.999 > 18 19 O 0.14935250775581 0.37860488785569 0.39032589767710 15.999 > 19 20 O 0.89032589767710 0.64935250775581 0.87860488785569 15.999 > 20 21 O 0.35064749224419 0.62139511214431 0.89032589767710 15.999 > 21 22 O 0.10967410232290 0.85064749224419 0.87860488785569 15.999 > 22 23 O 0.35064749224419 0.37860488785569 0.60967410232290 15.999 > 23 24 O 0.14935250775581 0.62139511214431 0.10967410232290 15.999 > 24 25 O 0.87860488785569 0.39032589767710 0.35064749224419 15.999 > 1 26 O 0.87860488785569 0.60967410232290 0.14935250775581 15.999 > 2 27 O 0.62139511214431 0.60967410232290 0.85064749224419 15.999 > 3 28 O 0.10967410232290 0.64935250775581 0.37860488785569 15.999 > 4 29 O 0.85064749224419 0.37860488785569 0.89032589767710 15.999 > 5 30 O 0.64935250775581 0.62139511214431 0.39032589767710 15.999 > 6 31 O 0.89032589767710 0.14935250775581 0.12139511214432 15.999 > 7 32 O 0.64935250775581 0.37860488785569 0.10967410232290 15.999 > 8 33 O 0.10967410232290 0.35064749224419 0.12139511214432 15.999 > 9 34 O 0.85064749224419 0.62139511214431 0.60967410232290 15.999 > 10 35 O 0.89032589767710 0.85064749224419 0.37860488785569 15.999 > 11 36 O 0.62139511214431 0.39032589767710 0.64935250775581 15.999 > 12 37 O 0.62139511214431 0.10967410232290 0.14935250775581 15.999 > 13 38 O 0.62139511214431 0.89032589767710 0.35064749224419 15.999 > 14 39 O 0.87860488785569 0.89032589767710 0.64935250775581 15.999 > 15 40 O 0.39032589767710 0.85064749224419 0.12139511214432 15.999 > 16 41 O 0.87860488785569 0.10967410232290 0.85064749224419 15.999 > 17 42 O 0.60967410232290 0.64935250775581 0.12139511214432 15.999 > 18 43 O 0.64935250775581 0.87860488785569 0.89032589767710 15.999 > 19 44 O 0.39032589767710 0.14935250775581 0.37860488785569 15.999 > 20 45 O 0.85064749224419 0.12139511214432 0.39032589767710 15.999 > 21 46 O 0.60967410232290 0.35064749224419 0.37860488785569 15.999 > 22 47 O 0.85064749224419 0.87860488785569 0.10967410232290 15.999 > 23 48 O 0.64935250775581 0.12139511214432 0.60967410232290 15.999 > 24 *49 Nd 0.75000000000000 0.03086888194289 0.00000000000000 144.242 > 25 50 Nd 0.00000000000000 0.25000000000000 0.46913111805711 144.242 > 26 51 Nd 0.03086888194289 0.00000000000000 0.75000000000000 144.242 > 27 52 Nd 0.50000000000000 0.25000000000000 0.53086888194290 144.242 > 28 53 Nd 0.96913111805710 0.50000000000000 0.75000000000000 144.242 > 29 54 Nd 0.25000000000000 0.46913111805711 0.00000000000000 144.242 > 30 55 Nd 0.75000000000000 0.46913111805711 0.50000000000000 144.242 > 31 56 Nd 0.50000000000000 0.25000000000000 0.03086888194289 144.242 > 32 57 Nd 0.46913111805711 0.50000000000000 0.75000000000000 144.242 > 33 58 Nd 0.00000000000000 0.25000000000000 0.96913111805710 144.242 > 34 59 Nd 0.53086888194290 0.00000000000000 0.75000000000000 144.242 > 35 60 Nd 0.25000000000000 0.03086888194289 0.50000000000000 144.242 > 36 *61 Nd 0.25000000000000 0.75000000000000 0.75000000000000 144.242 > 37 62 Nd 0.25000000000000 0.25000000000000 0.25000000000000 144.242 > 38 63 Nd 0.25000000000000 0.25000000000000 0.75000000000000 144.242 > 39 64 Nd 0.75000000000000 0.25000000000000 0.75000000000000 144.242 > 40 65 Nd 0.25000000000000 0.53086888194290 0.50000000000000 144.242 > 25 66 Nd 0.50000000000000 0.75000000000000 0.96913111805710 144.242 > 26 67 Nd 0.53086888194290 0.50000000000000 0.25000000000000 144.242 > 27 68 Nd 0.00000000000000 0.75000000000000 0.03086888194289 144.242 > 28 69 Nd 0.46913111805711 0.00000000000000 0.25000000000000 144.242 > 29 70 Nd 0.75000000000000 0.96913111805710 0.50000000000000 144.242 > 30 71 Nd 0.25000000000000 0.96913111805710 0.00000000000000 144.242 > 31 72 Nd 0.00000000000000 0.75000000000000 0.53086888194290 144.242 > 32 73 Nd 0.96913111805710 0.00000000000000 0.25000000000000 144.242 > 33 74 Nd 0.50000000000000 0.75000000000000 0.46913111805711 144.242 > 34 75 Nd 0.03086888194289 0.50000000000000 0.25000000000000 144.242 > 35 76 Nd 0.75000000000000 0.53086888194290 0.00000000000000 144.242 > 36 77 Nd 0.75000000000000 0.25000000000000 0.25000000000000 144.242 > 37 78 Nd 0.75000000000000 0.75000000000000 0.75000000000000 144.242 > 38 79 Nd 0.75000000000000 0.75000000000000 0.25000000000000 144.242 > 39 80 Nd 0.25000000000000 0.75000000000000 0.25000000000000 144.242 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3278136 0.0000000 0.0000000 0.0000000 4.3278136 0.0000000 0.0000000 0.0000000 4.3278136 -------------------------- Born effective charges -------------------------- 1 O -2.8440781 -0.1649364 0.2231778 -0.2773994 -2.4018249 0.0450287 0.2633656 -0.0138365 -2.4957264 2 O -2.8440781 0.1649364 -0.2231778 0.2773994 -2.4018249 0.0450287 -0.2633656 -0.0138365 -2.4957264 3 O -2.8440781 -0.1649364 -0.2231778 -0.2773994 -2.4018249 -0.0450287 -0.2633656 0.0138365 -2.4957264 4 O -2.4018249 0.0450287 0.2773994 -0.0138365 -2.4957264 -0.2633656 0.1649364 -0.2231778 -2.8440781 5 O -2.4957264 0.2633656 -0.0138365 0.2231778 -2.8440781 -0.1649364 0.0450287 -0.2773994 -2.4018249 6 O -2.4957264 0.2633656 0.0138365 0.2231778 -2.8440781 0.1649364 -0.0450287 0.2773994 -2.4018249 7 O -2.4018249 -0.0450287 0.2773994 0.0138365 -2.4957264 0.2633656 0.1649364 0.2231778 -2.8440781 8 O -2.4957264 -0.2633656 -0.0138365 -0.2231778 -2.8440781 0.1649364 0.0450287 0.2773994 -2.4018249 9 O -2.4018249 -0.0450287 -0.2773994 0.0138365 -2.4957264 -0.2633656 -0.1649364 -0.2231778 -2.8440781 10 O -2.4957264 -0.2633656 0.0138365 -0.2231778 -2.8440781 -0.1649364 -0.0450287 -0.2773994 -2.4018249 11 O -2.4018249 0.0450287 -0.2773994 -0.0138365 -2.4957264 0.2633656 -0.1649364 0.2231778 -2.8440781 12 O -2.8440781 0.1649364 0.2231778 0.2773994 -2.4018249 -0.0450287 0.2633656 0.0138365 -2.4957264 13 O -2.8440781 -0.1649364 0.2231778 -0.2773994 -2.4018249 0.0450287 0.2633656 -0.0138365 -2.4957264 14 O -2.8440781 0.1649364 -0.2231778 0.2773994 -2.4018249 0.0450287 -0.2633656 -0.0138365 -2.4957264 15 O -2.8440781 -0.1649364 -0.2231778 -0.2773994 -2.4018249 -0.0450287 -0.2633656 0.0138365 -2.4957264 16 O -2.4018249 0.0450287 0.2773994 -0.0138365 -2.4957264 -0.2633656 0.1649364 -0.2231778 -2.8440781 17 O -2.8440781 0.1649364 0.2231778 0.2773994 -2.4018249 -0.0450287 0.2633656 0.0138365 -2.4957264 18 O -2.4018249 0.0450287 -0.2773994 -0.0138365 -2.4957264 0.2633656 -0.1649364 0.2231778 -2.8440781 19 O -2.4957264 -0.2633656 0.0138365 -0.2231778 -2.8440781 -0.1649364 -0.0450287 -0.2773994 -2.4018249 20 O -2.4018249 -0.0450287 -0.2773994 0.0138365 -2.4957264 -0.2633656 -0.1649364 -0.2231778 -2.8440781 21 O -2.4957264 -0.2633656 -0.0138365 -0.2231778 -2.8440781 0.1649364 0.0450287 0.2773994 -2.4018249 22 O -2.4018249 -0.0450287 0.2773994 0.0138365 -2.4957264 0.2633656 0.1649364 0.2231778 -2.8440781 23 O -2.4957264 0.2633656 0.0138365 0.2231778 -2.8440781 0.1649364 -0.0450287 0.2773994 -2.4018249 24 O -2.4957264 0.2633656 -0.0138365 0.2231778 -2.8440781 -0.1649364 0.0450287 -0.2773994 -2.4018249 25 Nd 3.7330738 0.0000000 0.3910262 0.0000000 3.6029388 0.0000000 0.4354035 0.0000000 4.1063370 26 Nd 4.1063370 -0.4354035 -0.0000000 -0.3910262 3.7330738 0.0000000 0.0000000 0.0000000 3.6029388 27 Nd 3.6029388 0.0000000 -0.0000000 0.0000000 4.1063370 0.4354035 0.0000000 0.3910262 3.7330738 28 Nd 4.1063370 0.4354035 -0.0000000 0.3910262 3.7330738 0.0000000 0.0000000 0.0000000 3.6029388 29 Nd 3.6029388 0.0000000 -0.0000000 0.0000000 4.1063370 -0.4354035 0.0000000 -0.3910262 3.7330738 30 Nd 3.7330738 0.0000000 -0.3910262 0.0000000 3.6029388 0.0000000 -0.4354035 0.0000000 4.1063370 31 Nd 3.7330738 0.0000000 0.3910262 0.0000000 3.6029388 0.0000000 0.4354035 0.0000000 4.1063370 32 Nd 4.1063370 -0.4354035 -0.0000000 -0.3910262 3.7330738 0.0000000 0.0000000 0.0000000 3.6029388 33 Nd 3.6029388 0.0000000 -0.0000000 0.0000000 4.1063370 0.4354035 0.0000000 0.3910262 3.7330738 34 Nd 4.1063370 0.4354035 -0.0000000 0.3910262 3.7330738 0.0000000 0.0000000 0.0000000 3.6029388 35 Nd 3.6029388 0.0000000 -0.0000000 0.0000000 4.1063370 -0.4354035 0.0000000 -0.3910262 3.7330738 36 Nd 3.7330738 0.0000000 -0.3910262 0.0000000 3.6029388 0.0000000 -0.4354035 0.0000000 4.1063370 37 Nd 4.0409091 -0.5428494 0.5690175 -0.5690175 4.0409091 0.5428494 0.5428494 0.5690175 4.0409091 38 Nd 4.0409091 -0.5428494 -0.5690175 -0.5690175 4.0409091 -0.5428494 -0.5428494 -0.5690175 4.0409091 39 Nd 4.0409091 0.5428494 -0.5690175 0.5690175 4.0409091 0.5428494 -0.5428494 0.5690175 4.0409091 40 Nd 4.0409091 0.5428494 0.5690175 0.5690175 4.0409091 -0.5428494 0.5428494 -0.5690175 4.0409091 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.443 Solver_block: 200 / 240 - Time: 0.438 Solver_block: 240 / 240 - Time: 0.244 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.144 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:42:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:42:46]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.526082360000000 5.526082360000000 5.526082360000000 b 5.526082360000000 -5.526082360000000 5.526082360000000 c 5.526082360000000 5.526082360000000 -5.526082360000000 Atomic positions (fractional): 1 O 0.74097338992129 0.22925238009987 0.26893078553279 15.999 2 O 0.75902661007871 0.02795739561150 0.48827899017859 15.999 3 O 0.46032159456709 0.47204260438850 0.23106921446722 15.999 4 O 0.02795739561150 0.48827899017859 0.75902661007871 15.999 5 O 0.26893078553279 0.74097338992129 0.22925238009987 15.999 6 O 0.01172100982142 0.03967840543291 0.27074761990013 15.999 7 O 0.27074761990013 0.01172100982141 0.03967840543291 15.999 8 O 0.48827899017859 0.75902661007871 0.02795739561150 15.999 9 O 0.47204260438850 0.23106921446721 0.46032159456709 15.999 10 O 0.23106921446722 0.46032159456709 0.47204260438850 15.999 11 O 0.22925238009987 0.26893078553279 0.74097338992129 15.999 12 O 0.03967840543291 0.27074761990013 0.01172100982142 15.999 13 O 0.25902661007871 0.77074761990013 0.73106921446721 15.999 14 O 0.24097338992129 0.97204260438850 0.51172100982141 15.999 15 O 0.53967840543291 0.52795739561150 0.76893078553279 15.999 16 O 0.97204260438850 0.51172100982141 0.24097338992129 15.999 17 O 0.96032159456709 0.72925238009987 0.98827899017859 15.999 18 O 0.77074761990013 0.73106921446721 0.25902661007871 15.999 19 O 0.76893078553279 0.53967840543291 0.52795739561150 15.999 20 O 0.52795739561150 0.76893078553279 0.53967840543291 15.999 21 O 0.51172100982141 0.24097338992129 0.97204260438850 15.999 22 O 0.72925238009987 0.98827899017859 0.96032159456709 15.999 23 O 0.98827899017859 0.96032159456709 0.72925238009987 15.999 24 O 0.73106921446721 0.25902661007871 0.77074761990013 15.999 25 Nd 0.03086888194289 0.75000000000000 0.78086888194290 144.242 26 Nd 0.71913111805710 0.46913111805711 0.25000000000000 144.242 27 Nd 0.75000000000000 0.78086888194290 0.03086888194289 144.242 28 Nd 0.78086888194290 0.03086888194290 0.75000000000000 144.242 29 Nd 0.25000000000000 0.71913111805710 0.46913111805710 144.242 30 Nd 0.46913111805711 0.25000000000000 0.71913111805710 144.242 31 Nd 0.96913111805710 0.25000000000000 0.21913111805710 144.242 32 Nd 0.28086888194289 0.53086888194290 0.75000000000000 144.242 33 Nd 0.25000000000000 0.21913111805710 0.96913111805710 144.242 34 Nd 0.21913111805710 0.96913111805710 0.25000000000000 144.242 35 Nd 0.75000000000000 0.28086888194290 0.53086888194290 144.242 36 Nd 0.53086888194290 0.75000000000000 0.28086888194289 144.242 37 Nd 0.50000000000000 0.00000000000000 0.00000000000000 144.242 38 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 39 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 40 Nd 0.00000000000000 0.50000000000000 0.00000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.052164720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052164720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.052164720000000 Atomic positions (fractional): 1 O 0.37860488785569 0.89032589767710 0.85064749224419 15.999 > 1 2 O 0.37860488785569 0.10967410232290 0.64935250775581 15.999 > 2 3 O 0.12139511214432 0.10967410232290 0.35064749224419 15.999 > 3 4 O 0.60967410232290 0.14935250775581 0.87860488785569 15.999 > 4 5 O 0.35064749224419 0.87860488785569 0.39032589767710 15.999 > 5 6 O 0.14935250775581 0.12139511214432 0.89032589767710 15.999 > 6 7 O 0.39032589767710 0.64935250775581 0.62139511214431 15.999 > 7 8 O 0.14935250775581 0.87860488785569 0.60967410232290 15.999 > 8 9 O 0.60967410232290 0.85064749224419 0.62139511214431 15.999 > 9 10 O 0.35064749224419 0.12139511214432 0.10967410232290 15.999 > 10 11 O 0.39032589767710 0.35064749224419 0.87860488785569 15.999 > 11 12 O 0.12139511214432 0.89032589767710 0.14935250775581 15.999 > 12 13 O 0.12139511214432 0.60967410232290 0.64935250775581 15.999 > 13 14 O 0.12139511214432 0.39032589767710 0.85064749224419 15.999 > 14 15 O 0.37860488785569 0.39032589767710 0.14935250775581 15.999 > 15 16 O 0.89032589767710 0.35064749224419 0.62139511214431 15.999 > 16 17 O 0.37860488785569 0.60967410232290 0.35064749224419 15.999 > 17 18 O 0.10967410232290 0.14935250775581 0.62139511214431 15.999 > 18 19 O 0.14935250775581 0.37860488785569 0.39032589767710 15.999 > 19 20 O 0.89032589767710 0.64935250775581 0.87860488785569 15.999 > 20 21 O 0.35064749224419 0.62139511214431 0.89032589767710 15.999 > 21 22 O 0.10967410232290 0.85064749224419 0.87860488785569 15.999 > 22 23 O 0.35064749224419 0.37860488785569 0.60967410232290 15.999 > 23 24 O 0.14935250775581 0.62139511214431 0.10967410232290 15.999 > 24 25 O 0.87860488785569 0.39032589767710 0.35064749224419 15.999 > 1 26 O 0.87860488785569 0.60967410232290 0.14935250775581 15.999 > 2 27 O 0.62139511214431 0.60967410232290 0.85064749224419 15.999 > 3 28 O 0.10967410232290 0.64935250775581 0.37860488785569 15.999 > 4 29 O 0.85064749224419 0.37860488785569 0.89032589767710 15.999 > 5 30 O 0.64935250775581 0.62139511214431 0.39032589767710 15.999 > 6 31 O 0.89032589767710 0.14935250775581 0.12139511214432 15.999 > 7 32 O 0.64935250775581 0.37860488785569 0.10967410232290 15.999 > 8 33 O 0.10967410232290 0.35064749224419 0.12139511214432 15.999 > 9 34 O 0.85064749224419 0.62139511214431 0.60967410232290 15.999 > 10 35 O 0.89032589767710 0.85064749224419 0.37860488785569 15.999 > 11 36 O 0.62139511214431 0.39032589767710 0.64935250775581 15.999 > 12 37 O 0.62139511214431 0.10967410232290 0.14935250775581 15.999 > 13 38 O 0.62139511214431 0.89032589767710 0.35064749224419 15.999 > 14 39 O 0.87860488785569 0.89032589767710 0.64935250775581 15.999 > 15 40 O 0.39032589767710 0.85064749224419 0.12139511214432 15.999 > 16 41 O 0.87860488785569 0.10967410232290 0.85064749224419 15.999 > 17 42 O 0.60967410232290 0.64935250775581 0.12139511214432 15.999 > 18 43 O 0.64935250775581 0.87860488785569 0.89032589767710 15.999 > 19 44 O 0.39032589767710 0.14935250775581 0.37860488785569 15.999 > 20 45 O 0.85064749224419 0.12139511214432 0.39032589767710 15.999 > 21 46 O 0.60967410232290 0.35064749224419 0.37860488785569 15.999 > 22 47 O 0.85064749224419 0.87860488785569 0.10967410232290 15.999 > 23 48 O 0.64935250775581 0.12139511214432 0.60967410232290 15.999 > 24 49 Nd 0.75000000000000 0.03086888194289 0.00000000000000 144.242 > 49 50 Nd 0.00000000000000 0.25000000000000 0.46913111805711 144.242 > 50 51 Nd 0.03086888194289 0.00000000000000 0.75000000000000 144.242 > 51 52 Nd 0.50000000000000 0.25000000000000 0.53086888194290 144.242 > 52 53 Nd 0.96913111805710 0.50000000000000 0.75000000000000 144.242 > 53 54 Nd 0.25000000000000 0.46913111805711 0.00000000000000 144.242 > 54 55 Nd 0.75000000000000 0.46913111805711 0.50000000000000 144.242 > 55 56 Nd 0.50000000000000 0.25000000000000 0.03086888194289 144.242 > 56 57 Nd 0.46913111805711 0.50000000000000 0.75000000000000 144.242 > 57 58 Nd 0.00000000000000 0.25000000000000 0.96913111805710 144.242 > 58 59 Nd 0.53086888194290 0.00000000000000 0.75000000000000 144.242 > 59 60 Nd 0.25000000000000 0.03086888194289 0.50000000000000 144.242 > 60 61 Nd 0.25000000000000 0.75000000000000 0.75000000000000 144.242 > 61 62 Nd 0.25000000000000 0.25000000000000 0.25000000000000 144.242 > 62 63 Nd 0.25000000000000 0.25000000000000 0.75000000000000 144.242 > 63 64 Nd 0.75000000000000 0.25000000000000 0.75000000000000 144.242 > 64 65 Nd 0.25000000000000 0.53086888194290 0.50000000000000 144.242 > 49 66 Nd 0.50000000000000 0.75000000000000 0.96913111805710 144.242 > 50 67 Nd 0.53086888194290 0.50000000000000 0.25000000000000 144.242 > 51 68 Nd 0.00000000000000 0.75000000000000 0.03086888194289 144.242 > 52 69 Nd 0.46913111805711 0.00000000000000 0.25000000000000 144.242 > 53 70 Nd 0.75000000000000 0.96913111805710 0.50000000000000 144.242 > 54 71 Nd 0.25000000000000 0.96913111805710 0.00000000000000 144.242 > 55 72 Nd 0.00000000000000 0.75000000000000 0.53086888194290 144.242 > 56 73 Nd 0.96913111805710 0.00000000000000 0.25000000000000 144.242 > 57 74 Nd 0.50000000000000 0.75000000000000 0.46913111805711 144.242 > 58 75 Nd 0.03086888194289 0.50000000000000 0.25000000000000 144.242 > 59 76 Nd 0.75000000000000 0.53086888194290 0.00000000000000 144.242 > 60 77 Nd 0.75000000000000 0.25000000000000 0.25000000000000 144.242 > 61 78 Nd 0.75000000000000 0.75000000000000 0.75000000000000 144.242 > 62 79 Nd 0.75000000000000 0.75000000000000 0.25000000000000 144.242 > 63 80 Nd 0.25000000000000 0.75000000000000 0.25000000000000 144.242 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3278136 0.0000000 0.0000000 0.0000000 4.3278136 0.0000000 0.0000000 0.0000000 4.3278136 -------------------------- Born effective charges -------------------------- 1 O -2.8440781 -0.1649364 0.2231778 -0.2773994 -2.4018249 0.0450287 0.2633656 -0.0138365 -2.4957264 2 O -2.8440781 0.1649364 -0.2231778 0.2773994 -2.4018249 0.0450287 -0.2633656 -0.0138365 -2.4957264 3 O -2.8440781 -0.1649364 -0.2231778 -0.2773994 -2.4018249 -0.0450287 -0.2633656 0.0138365 -2.4957264 4 O -2.4018249 0.0450287 0.2773994 -0.0138365 -2.4957264 -0.2633656 0.1649364 -0.2231778 -2.8440781 5 O -2.4957264 0.2633656 -0.0138365 0.2231778 -2.8440781 -0.1649364 0.0450287 -0.2773994 -2.4018249 6 O -2.4957264 0.2633656 0.0138365 0.2231778 -2.8440781 0.1649364 -0.0450287 0.2773994 -2.4018249 7 O -2.4018249 -0.0450287 0.2773994 0.0138365 -2.4957264 0.2633656 0.1649364 0.2231778 -2.8440781 8 O -2.4957264 -0.2633656 -0.0138365 -0.2231778 -2.8440781 0.1649364 0.0450287 0.2773994 -2.4018249 9 O -2.4018249 -0.0450287 -0.2773994 0.0138365 -2.4957264 -0.2633656 -0.1649364 -0.2231778 -2.8440781 10 O -2.4957264 -0.2633656 0.0138365 -0.2231778 -2.8440781 -0.1649364 -0.0450287 -0.2773994 -2.4018249 11 O -2.4018249 0.0450287 -0.2773994 -0.0138365 -2.4957264 0.2633656 -0.1649364 0.2231778 -2.8440781 12 O -2.8440781 0.1649364 0.2231778 0.2773994 -2.4018249 -0.0450287 0.2633656 0.0138365 -2.4957264 13 O -2.8440781 -0.1649364 0.2231778 -0.2773994 -2.4018249 0.0450287 0.2633656 -0.0138365 -2.4957264 14 O -2.8440781 0.1649364 -0.2231778 0.2773994 -2.4018249 0.0450287 -0.2633656 -0.0138365 -2.4957264 15 O -2.8440781 -0.1649364 -0.2231778 -0.2773994 -2.4018249 -0.0450287 -0.2633656 0.0138365 -2.4957264 16 O -2.4018249 0.0450287 0.2773994 -0.0138365 -2.4957264 -0.2633656 0.1649364 -0.2231778 -2.8440781 17 O -2.8440781 0.1649364 0.2231778 0.2773994 -2.4018249 -0.0450287 0.2633656 0.0138365 -2.4957264 18 O -2.4018249 0.0450287 -0.2773994 -0.0138365 -2.4957264 0.2633656 -0.1649364 0.2231778 -2.8440781 19 O -2.4957264 -0.2633656 0.0138365 -0.2231778 -2.8440781 -0.1649364 -0.0450287 -0.2773994 -2.4018249 20 O -2.4018249 -0.0450287 -0.2773994 0.0138365 -2.4957264 -0.2633656 -0.1649364 -0.2231778 -2.8440781 21 O -2.4957264 -0.2633656 -0.0138365 -0.2231778 -2.8440781 0.1649364 0.0450287 0.2773994 -2.4018249 22 O -2.4018249 -0.0450287 0.2773994 0.0138365 -2.4957264 0.2633656 0.1649364 0.2231778 -2.8440781 23 O -2.4957264 0.2633656 0.0138365 0.2231778 -2.8440781 0.1649364 -0.0450287 0.2773994 -2.4018249 24 O -2.4957264 0.2633656 -0.0138365 0.2231778 -2.8440781 -0.1649364 0.0450287 -0.2773994 -2.4018249 25 Nd 3.7330738 0.0000000 0.3910262 0.0000000 3.6029388 0.0000000 0.4354035 0.0000000 4.1063370 26 Nd 4.1063370 -0.4354035 -0.0000000 -0.3910262 3.7330738 0.0000000 0.0000000 0.0000000 3.6029388 27 Nd 3.6029388 0.0000000 -0.0000000 0.0000000 4.1063370 0.4354035 0.0000000 0.3910262 3.7330738 28 Nd 4.1063370 0.4354035 -0.0000000 0.3910262 3.7330738 0.0000000 0.0000000 0.0000000 3.6029388 29 Nd 3.6029388 0.0000000 -0.0000000 0.0000000 4.1063370 -0.4354035 0.0000000 -0.3910262 3.7330738 30 Nd 3.7330738 0.0000000 -0.3910262 0.0000000 3.6029388 0.0000000 -0.4354035 0.0000000 4.1063370 31 Nd 3.7330738 0.0000000 0.3910262 0.0000000 3.6029388 0.0000000 0.4354035 0.0000000 4.1063370 32 Nd 4.1063370 -0.4354035 -0.0000000 -0.3910262 3.7330738 0.0000000 0.0000000 0.0000000 3.6029388 33 Nd 3.6029388 0.0000000 -0.0000000 0.0000000 4.1063370 0.4354035 0.0000000 0.3910262 3.7330738 34 Nd 4.1063370 0.4354035 -0.0000000 0.3910262 3.7330738 0.0000000 0.0000000 0.0000000 3.6029388 35 Nd 3.6029388 0.0000000 -0.0000000 0.0000000 4.1063370 -0.4354035 0.0000000 -0.3910262 3.7330738 36 Nd 3.7330738 0.0000000 -0.3910262 0.0000000 3.6029388 0.0000000 -0.4354035 0.0000000 4.1063370 37 Nd 4.0409091 -0.5428494 0.5690175 -0.5690175 4.0409091 0.5428494 0.5428494 0.5690175 4.0409091 38 Nd 4.0409091 -0.5428494 -0.5690175 -0.5690175 4.0409091 -0.5428494 -0.5428494 -0.5690175 4.0409091 39 Nd 4.0409091 0.5428494 -0.5690175 0.5690175 4.0409091 0.5428494 -0.5428494 0.5690175 4.0409091 40 Nd 4.0409091 0.5428494 0.5690175 0.5690175 4.0409091 -0.5428494 0.5428494 -0.5690175 4.0409091 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, 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 (zxz) -0.00000000 (zxz) -0.00000000 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:42:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:42:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.526082360000000 5.526082360000000 5.526082360000000 b 5.526082360000000 -5.526082360000000 5.526082360000000 c 5.526082360000000 5.526082360000000 -5.526082360000000 Atomic positions (fractional): 1 O 0.74097338992129 0.22925238009987 0.26893078553279 15.999 2 O 0.75902661007871 0.02795739561150 0.48827899017859 15.999 3 O 0.46032159456709 0.47204260438850 0.23106921446722 15.999 4 O 0.02795739561150 0.48827899017859 0.75902661007871 15.999 5 O 0.26893078553279 0.74097338992129 0.22925238009987 15.999 6 O 0.01172100982142 0.03967840543291 0.27074761990013 15.999 7 O 0.27074761990013 0.01172100982141 0.03967840543291 15.999 8 O 0.48827899017859 0.75902661007871 0.02795739561150 15.999 9 O 0.47204260438850 0.23106921446721 0.46032159456709 15.999 10 O 0.23106921446722 0.46032159456709 0.47204260438850 15.999 11 O 0.22925238009987 0.26893078553279 0.74097338992129 15.999 12 O 0.03967840543291 0.27074761990013 0.01172100982142 15.999 13 O 0.25902661007871 0.77074761990013 0.73106921446721 15.999 14 O 0.24097338992129 0.97204260438850 0.51172100982141 15.999 15 O 0.53967840543291 0.52795739561150 0.76893078553279 15.999 16 O 0.97204260438850 0.51172100982141 0.24097338992129 15.999 17 O 0.96032159456709 0.72925238009987 0.98827899017859 15.999 18 O 0.77074761990013 0.73106921446721 0.25902661007871 15.999 19 O 0.76893078553279 0.53967840543291 0.52795739561150 15.999 20 O 0.52795739561150 0.76893078553279 0.53967840543291 15.999 21 O 0.51172100982141 0.24097338992129 0.97204260438850 15.999 22 O 0.72925238009987 0.98827899017859 0.96032159456709 15.999 23 O 0.98827899017859 0.96032159456709 0.72925238009987 15.999 24 O 0.73106921446721 0.25902661007871 0.77074761990013 15.999 25 Nd 0.03086888194289 0.75000000000000 0.78086888194290 144.242 26 Nd 0.71913111805710 0.46913111805711 0.25000000000000 144.242 27 Nd 0.75000000000000 0.78086888194290 0.03086888194289 144.242 28 Nd 0.78086888194290 0.03086888194290 0.75000000000000 144.242 29 Nd 0.25000000000000 0.71913111805710 0.46913111805710 144.242 30 Nd 0.46913111805711 0.25000000000000 0.71913111805710 144.242 31 Nd 0.96913111805710 0.25000000000000 0.21913111805710 144.242 32 Nd 0.28086888194289 0.53086888194290 0.75000000000000 144.242 33 Nd 0.25000000000000 0.21913111805710 0.96913111805710 144.242 34 Nd 0.21913111805710 0.96913111805710 0.25000000000000 144.242 35 Nd 0.75000000000000 0.28086888194290 0.53086888194290 144.242 36 Nd 0.53086888194290 0.75000000000000 0.28086888194289 144.242 37 Nd 0.50000000000000 0.00000000000000 0.00000000000000 144.242 38 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 39 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 40 Nd 0.00000000000000 0.50000000000000 0.00000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.052164720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052164720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.052164720000000 Atomic positions (fractional): 1 O 0.37860488785569 0.89032589767710 0.85064749224419 15.999 > 1 2 O 0.37860488785569 0.10967410232290 0.64935250775581 15.999 > 2 3 O 0.12139511214432 0.10967410232290 0.35064749224419 15.999 > 3 4 O 0.60967410232290 0.14935250775581 0.87860488785569 15.999 > 4 5 O 0.35064749224419 0.87860488785569 0.39032589767710 15.999 > 5 6 O 0.14935250775581 0.12139511214432 0.89032589767710 15.999 > 6 7 O 0.39032589767710 0.64935250775581 0.62139511214431 15.999 > 7 8 O 0.14935250775581 0.87860488785569 0.60967410232290 15.999 > 8 9 O 0.60967410232290 0.85064749224419 0.62139511214431 15.999 > 9 10 O 0.35064749224419 0.12139511214432 0.10967410232290 15.999 > 10 11 O 0.39032589767710 0.35064749224419 0.87860488785569 15.999 > 11 12 O 0.12139511214432 0.89032589767710 0.14935250775581 15.999 > 12 13 O 0.12139511214432 0.60967410232290 0.64935250775581 15.999 > 13 14 O 0.12139511214432 0.39032589767710 0.85064749224419 15.999 > 14 15 O 0.37860488785569 0.39032589767710 0.14935250775581 15.999 > 15 16 O 0.89032589767710 0.35064749224419 0.62139511214431 15.999 > 16 17 O 0.37860488785569 0.60967410232290 0.35064749224419 15.999 > 17 18 O 0.10967410232290 0.14935250775581 0.62139511214431 15.999 > 18 19 O 0.14935250775581 0.37860488785569 0.39032589767710 15.999 > 19 20 O 0.89032589767710 0.64935250775581 0.87860488785569 15.999 > 20 21 O 0.35064749224419 0.62139511214431 0.89032589767710 15.999 > 21 22 O 0.10967410232290 0.85064749224419 0.87860488785569 15.999 > 22 23 O 0.35064749224419 0.37860488785569 0.60967410232290 15.999 > 23 24 O 0.14935250775581 0.62139511214431 0.10967410232290 15.999 > 24 25 O 0.87860488785569 0.39032589767710 0.35064749224419 15.999 > 1 26 O 0.87860488785569 0.60967410232290 0.14935250775581 15.999 > 2 27 O 0.62139511214431 0.60967410232290 0.85064749224419 15.999 > 3 28 O 0.10967410232290 0.64935250775581 0.37860488785569 15.999 > 4 29 O 0.85064749224419 0.37860488785569 0.89032589767710 15.999 > 5 30 O 0.64935250775581 0.62139511214431 0.39032589767710 15.999 > 6 31 O 0.89032589767710 0.14935250775581 0.12139511214432 15.999 > 7 32 O 0.64935250775581 0.37860488785569 0.10967410232290 15.999 > 8 33 O 0.10967410232290 0.35064749224419 0.12139511214432 15.999 > 9 34 O 0.85064749224419 0.62139511214431 0.60967410232290 15.999 > 10 35 O 0.89032589767710 0.85064749224419 0.37860488785569 15.999 > 11 36 O 0.62139511214431 0.39032589767710 0.64935250775581 15.999 > 12 37 O 0.62139511214431 0.10967410232290 0.14935250775581 15.999 > 13 38 O 0.62139511214431 0.89032589767710 0.35064749224419 15.999 > 14 39 O 0.87860488785569 0.89032589767710 0.64935250775581 15.999 > 15 40 O 0.39032589767710 0.85064749224419 0.12139511214432 15.999 > 16 41 O 0.87860488785569 0.10967410232290 0.85064749224419 15.999 > 17 42 O 0.60967410232290 0.64935250775581 0.12139511214432 15.999 > 18 43 O 0.64935250775581 0.87860488785569 0.89032589767710 15.999 > 19 44 O 0.39032589767710 0.14935250775581 0.37860488785569 15.999 > 20 45 O 0.85064749224419 0.12139511214432 0.39032589767710 15.999 > 21 46 O 0.60967410232290 0.35064749224419 0.37860488785569 15.999 > 22 47 O 0.85064749224419 0.87860488785569 0.10967410232290 15.999 > 23 48 O 0.64935250775581 0.12139511214432 0.60967410232290 15.999 > 24 49 Nd 0.75000000000000 0.03086888194289 0.00000000000000 144.242 > 49 50 Nd 0.00000000000000 0.25000000000000 0.46913111805711 144.242 > 50 51 Nd 0.03086888194289 0.00000000000000 0.75000000000000 144.242 > 51 52 Nd 0.50000000000000 0.25000000000000 0.53086888194290 144.242 > 52 53 Nd 0.96913111805710 0.50000000000000 0.75000000000000 144.242 > 53 54 Nd 0.25000000000000 0.46913111805711 0.00000000000000 144.242 > 54 55 Nd 0.75000000000000 0.46913111805711 0.50000000000000 144.242 > 55 56 Nd 0.50000000000000 0.25000000000000 0.03086888194289 144.242 > 56 57 Nd 0.46913111805711 0.50000000000000 0.75000000000000 144.242 > 57 58 Nd 0.00000000000000 0.25000000000000 0.96913111805710 144.242 > 58 59 Nd 0.53086888194290 0.00000000000000 0.75000000000000 144.242 > 59 60 Nd 0.25000000000000 0.03086888194289 0.50000000000000 144.242 > 60 61 Nd 0.25000000000000 0.75000000000000 0.75000000000000 144.242 > 61 62 Nd 0.25000000000000 0.25000000000000 0.25000000000000 144.242 > 62 63 Nd 0.25000000000000 0.25000000000000 0.75000000000000 144.242 > 63 64 Nd 0.75000000000000 0.25000000000000 0.75000000000000 144.242 > 64 65 Nd 0.25000000000000 0.53086888194290 0.50000000000000 144.242 > 49 66 Nd 0.50000000000000 0.75000000000000 0.96913111805710 144.242 > 50 67 Nd 0.53086888194290 0.50000000000000 0.25000000000000 144.242 > 51 68 Nd 0.00000000000000 0.75000000000000 0.03086888194289 144.242 > 52 69 Nd 0.46913111805711 0.00000000000000 0.25000000000000 144.242 > 53 70 Nd 0.75000000000000 0.96913111805710 0.50000000000000 144.242 > 54 71 Nd 0.25000000000000 0.96913111805710 0.00000000000000 144.242 > 55 72 Nd 0.00000000000000 0.75000000000000 0.53086888194290 144.242 > 56 73 Nd 0.96913111805710 0.00000000000000 0.25000000000000 144.242 > 57 74 Nd 0.50000000000000 0.75000000000000 0.46913111805711 144.242 > 58 75 Nd 0.03086888194289 0.50000000000000 0.25000000000000 144.242 > 59 76 Nd 0.75000000000000 0.53086888194290 0.00000000000000 144.242 > 60 77 Nd 0.75000000000000 0.25000000000000 0.25000000000000 144.242 > 61 78 Nd 0.75000000000000 0.75000000000000 0.75000000000000 144.242 > 62 79 Nd 0.75000000000000 0.75000000000000 0.25000000000000 144.242 > 63 80 Nd 0.25000000000000 0.75000000000000 0.25000000000000 144.242 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3278136 0.0000000 0.0000000 0.0000000 4.3278136 0.0000000 0.0000000 0.0000000 4.3278136 -------------------------- Born effective charges -------------------------- 1 O -2.8440781 -0.1649364 0.2231778 -0.2773994 -2.4018249 0.0450287 0.2633656 -0.0138365 -2.4957264 2 O -2.8440781 0.1649364 -0.2231778 0.2773994 -2.4018249 0.0450287 -0.2633656 -0.0138365 -2.4957264 3 O -2.8440781 -0.1649364 -0.2231778 -0.2773994 -2.4018249 -0.0450287 -0.2633656 0.0138365 -2.4957264 4 O -2.4018249 0.0450287 0.2773994 -0.0138365 -2.4957264 -0.2633656 0.1649364 -0.2231778 -2.8440781 5 O -2.4957264 0.2633656 -0.0138365 0.2231778 -2.8440781 -0.1649364 0.0450287 -0.2773994 -2.4018249 6 O -2.4957264 0.2633656 0.0138365 0.2231778 -2.8440781 0.1649364 -0.0450287 0.2773994 -2.4018249 7 O -2.4018249 -0.0450287 0.2773994 0.0138365 -2.4957264 0.2633656 0.1649364 0.2231778 -2.8440781 8 O -2.4957264 -0.2633656 -0.0138365 -0.2231778 -2.8440781 0.1649364 0.0450287 0.2773994 -2.4018249 9 O -2.4018249 -0.0450287 -0.2773994 0.0138365 -2.4957264 -0.2633656 -0.1649364 -0.2231778 -2.8440781 10 O -2.4957264 -0.2633656 0.0138365 -0.2231778 -2.8440781 -0.1649364 -0.0450287 -0.2773994 -2.4018249 11 O -2.4018249 0.0450287 -0.2773994 -0.0138365 -2.4957264 0.2633656 -0.1649364 0.2231778 -2.8440781 12 O -2.8440781 0.1649364 0.2231778 0.2773994 -2.4018249 -0.0450287 0.2633656 0.0138365 -2.4957264 13 O -2.8440781 -0.1649364 0.2231778 -0.2773994 -2.4018249 0.0450287 0.2633656 -0.0138365 -2.4957264 14 O -2.8440781 0.1649364 -0.2231778 0.2773994 -2.4018249 0.0450287 -0.2633656 -0.0138365 -2.4957264 15 O -2.8440781 -0.1649364 -0.2231778 -0.2773994 -2.4018249 -0.0450287 -0.2633656 0.0138365 -2.4957264 16 O -2.4018249 0.0450287 0.2773994 -0.0138365 -2.4957264 -0.2633656 0.1649364 -0.2231778 -2.8440781 17 O -2.8440781 0.1649364 0.2231778 0.2773994 -2.4018249 -0.0450287 0.2633656 0.0138365 -2.4957264 18 O -2.4018249 0.0450287 -0.2773994 -0.0138365 -2.4957264 0.2633656 -0.1649364 0.2231778 -2.8440781 19 O -2.4957264 -0.2633656 0.0138365 -0.2231778 -2.8440781 -0.1649364 -0.0450287 -0.2773994 -2.4018249 20 O -2.4018249 -0.0450287 -0.2773994 0.0138365 -2.4957264 -0.2633656 -0.1649364 -0.2231778 -2.8440781 21 O -2.4957264 -0.2633656 -0.0138365 -0.2231778 -2.8440781 0.1649364 0.0450287 0.2773994 -2.4018249 22 O -2.4018249 -0.0450287 0.2773994 0.0138365 -2.4957264 0.2633656 0.1649364 0.2231778 -2.8440781 23 O -2.4957264 0.2633656 0.0138365 0.2231778 -2.8440781 0.1649364 -0.0450287 0.2773994 -2.4018249 24 O -2.4957264 0.2633656 -0.0138365 0.2231778 -2.8440781 -0.1649364 0.0450287 -0.2773994 -2.4018249 25 Nd 3.7330738 0.0000000 0.3910262 0.0000000 3.6029388 0.0000000 0.4354035 0.0000000 4.1063370 26 Nd 4.1063370 -0.4354035 -0.0000000 -0.3910262 3.7330738 0.0000000 0.0000000 0.0000000 3.6029388 27 Nd 3.6029388 0.0000000 -0.0000000 0.0000000 4.1063370 0.4354035 0.0000000 0.3910262 3.7330738 28 Nd 4.1063370 0.4354035 -0.0000000 0.3910262 3.7330738 0.0000000 0.0000000 0.0000000 3.6029388 29 Nd 3.6029388 0.0000000 -0.0000000 0.0000000 4.1063370 -0.4354035 0.0000000 -0.3910262 3.7330738 30 Nd 3.7330738 0.0000000 -0.3910262 0.0000000 3.6029388 0.0000000 -0.4354035 0.0000000 4.1063370 31 Nd 3.7330738 0.0000000 0.3910262 0.0000000 3.6029388 0.0000000 0.4354035 0.0000000 4.1063370 32 Nd 4.1063370 -0.4354035 -0.0000000 -0.3910262 3.7330738 0.0000000 0.0000000 0.0000000 3.6029388 33 Nd 3.6029388 0.0000000 -0.0000000 0.0000000 4.1063370 0.4354035 0.0000000 0.3910262 3.7330738 34 Nd 4.1063370 0.4354035 -0.0000000 0.3910262 3.7330738 0.0000000 0.0000000 0.0000000 3.6029388 35 Nd 3.6029388 0.0000000 -0.0000000 0.0000000 4.1063370 -0.4354035 0.0000000 -0.3910262 3.7330738 36 Nd 3.7330738 0.0000000 -0.3910262 0.0000000 3.6029388 0.0000000 -0.4354035 0.0000000 4.1063370 37 Nd 4.0409091 -0.5428494 0.5690175 -0.5690175 4.0409091 0.5428494 0.5428494 0.5690175 4.0409091 38 Nd 4.0409091 -0.5428494 -0.5690175 -0.5690175 4.0409091 -0.5428494 -0.5428494 -0.5690175 4.0409091 39 Nd 4.0409091 0.5428494 -0.5690175 0.5690175 4.0409091 0.5428494 -0.5428494 0.5690175 4.0409091 40 Nd 4.0409091 0.5428494 0.5690175 0.5690175 4.0409091 -0.5428494 0.5428494 -0.5690175 4.0409091 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxz) -0.00000000 (zxz) -0.00000000 (zzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] 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: 0.47, Number of G-points: 321, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 18 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 2.306 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000 5.339 ( 0.000 0.000 0.000) 0.000 5.339 ( 0.000 0.000 0.000) 0.000 5.339 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.507 ( 0.000 0.000 0.000) 0.000 5.507 ( 0.000 0.000 0.000) 0.000 5.507 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 7.705 ( 0.000 0.000 0.000) 0.000 7.705 ( 0.000 0.000 0.000) 0.000 7.705 ( 0.000 0.000 0.000) 0.000 8.219 ( 0.000 0.000 0.000) 0.000 8.564 ( 0.000 0.000 0.000) 0.000 8.564 ( 0.000 0.000 0.000) 0.000 8.564 ( 0.000 0.000 0.000) 0.000 8.628 ( 0.000 0.000 0.000) 0.000 8.628 ( 0.000 0.000 0.000) 0.000 8.628 ( 0.000 0.000 0.000) 0.000 8.749 ( 0.000 0.000 0.000) 0.000 8.749 ( 0.000 0.000 0.000) 0.000 8.749 ( 0.000 0.000 0.000) 0.000 8.971 ( 0.000 0.000 0.000) 0.000 8.971 ( 0.000 0.000 0.000) 0.000 8.971 ( 0.000 0.000 0.000) 0.000 9.063 ( 0.000 0.000 0.000) 0.000 9.063 ( 0.000 0.000 0.000) 0.000 9.228 ( 0.000 0.000 0.000) 0.000 9.228 ( 0.000 0.000 0.000) 0.000 9.412 ( 0.000 0.000 0.000) 0.000 9.412 ( 0.000 0.000 0.000) 0.000 9.412 ( 0.000 0.000 0.000) 0.000 9.794 ( 0.000 0.000 0.000) 0.000 9.794 ( 0.000 0.000 0.000) 0.000 9.794 ( 0.000 0.000 0.000) 0.000 9.892 ( 0.000 0.000 0.000) 0.000 9.892 ( 0.000 0.000 0.000) 0.000 9.892 ( 0.000 0.000 0.000) 0.000 10.023 ( 0.000 0.000 0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 10.721 ( 0.000 0.000 0.000) 0.000 10.721 ( 0.000 0.000 0.000) 0.000 10.801 ( 0.000 0.000 0.000) 0.000 10.801 ( 0.000 0.000 0.000) 0.000 10.801 ( 0.000 0.000 0.000) 0.000 10.855 ( 0.000 0.000 0.000) 0.000 10.855 ( 0.000 0.000 0.000) 0.000 10.887 ( 0.000 0.000 0.000) 0.000 10.887 ( 0.000 0.000 0.000) 0.000 10.887 ( 0.000 0.000 0.000) 0.000 11.415 ( 0.000 0.000 0.000) 0.000 11.885 ( 0.000 0.000 0.000) 0.000 11.885 ( 0.000 0.000 0.000) 0.000 11.885 ( 0.000 0.000 0.000) 0.000 12.157 ( 0.000 0.000 0.000) 0.000 12.248 ( 0.000 0.000 0.000) 0.000 12.248 ( 0.000 0.000 0.000) 0.000 12.248 ( 0.000 0.000 0.000) 0.000 12.677 ( 0.000 0.000 0.000) 0.000 12.677 ( 0.000 0.000 0.000) 0.000 12.677 ( 0.000 0.000 0.000) 0.000 12.867 ( 0.000 0.000 0.000) 0.000 12.867 ( 0.000 0.000 0.000) 0.000 12.867 ( 0.000 0.000 0.000) 0.000 13.906 ( 0.000 0.000 0.000) 0.000 14.811 ( 0.000 0.000 0.000) 0.000 14.811 ( 0.000 0.000 0.000) 0.000 14.811 ( 0.000 0.000 0.000) 0.000 15.438 ( 0.000 0.000 0.000) 0.000 15.438 ( 0.000 0.000 0.000) 0.000 15.438 ( 0.000 0.000 0.000) 0.000 15.640 ( 0.000 0.000 0.000) 0.000 15.863 ( 0.000 0.000 0.000) 0.000 15.863 ( 0.000 0.000 0.000) 0.000 16.156 ( 0.000 0.000 0.000) 0.000 16.156 ( 0.000 0.000 0.000) 0.000 16.259 ( 0.000 0.000 0.000) 0.000 16.259 ( 0.000 0.000 0.000) 0.000 16.259 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -0.000 21.637 20.799) 30.012 0.685 ( -0.000 21.099 21.935) 30.435 1.137 ( -0.000 36.850 36.805) 52.082 2.279 ( 0.000 -3.049 -3.032) 4.300 2.452 ( 0.000 -6.054 -2.139) 6.421 2.468 ( 0.000 -0.599 -2.594) 2.662 2.516 ( -0.000 2.288 -0.532) 2.350 2.710 ( -0.000 1.528 3.773) 4.071 2.727 ( 0.000 -0.265 -2.247) 2.263 2.830 ( 0.000 -3.103 -3.020) 4.330 2.914 ( 0.000 0.116 -0.635) 0.646 2.982 ( -0.000 -3.157 7.404) 8.049 2.991 ( -0.000 2.719 4.390) 5.164 3.017 ( -0.000 13.532 -0.892) 13.561 3.075 ( -0.000 6.379 10.065) 11.916 3.167 ( 0.000 -12.999 -7.413) 14.964 3.219 ( 0.000 -3.701 -13.507) 14.005 3.293 ( 0.000 -6.385 -2.851) 6.993 3.512 ( 0.000 -6.800 -4.617) 8.219 3.640 ( 0.000 -2.304 -3.388) 4.097 3.667 ( 0.000 -2.903 -5.881) 6.559 3.750 ( -0.000 0.566 1.752) 1.841 3.857 ( 0.000 -5.578 -4.556) 7.202 3.940 ( 0.000 -4.855 2.838) 5.623 3.950 ( 0.000 1.271 -1.298) 1.817 3.997 ( 0.000 -2.731 -4.076) 4.906 4.078 ( 0.000 -2.856 -2.619) 3.875 4.140 ( -0.000 4.775 -2.903) 5.588 4.241 ( 0.000 -2.417 -4.247) 4.887 4.383 ( -0.000 -4.864 4.383) 6.547 4.399 ( 0.000 -9.276 7.625) 12.008 4.407 ( 0.000 8.931 -9.817) 13.271 4.625 ( -0.000 11.547 9.726) 15.097 4.965 ( 0.000 -14.569 -13.569) 19.909 5.130 ( 0.000 -3.202 -7.120) 7.807 5.263 ( 0.000 -6.737 -0.833) 6.788 5.280 ( 0.000 -0.071 -2.815) 2.816 5.447 ( -0.000 -1.558 5.042) 5.277 5.467 ( -0.000 -1.256 6.068) 6.196 5.476 ( 0.000 2.330 -5.020) 5.534 5.523 ( -0.000 8.848 -1.760) 9.021 5.595 ( -0.000 4.205 5.706) 7.088 5.702 ( -0.000 5.424 9.831) 11.228 5.734 ( -0.000 10.615 9.639) 14.339 5.776 ( -0.000 9.334 8.282) 12.479 6.572 ( 0.000 -7.877 -3.969) 8.820 6.579 ( 0.000 -2.954 -7.793) 8.334 6.607 ( 0.000 -4.194 -3.271) 5.319 7.667 ( 0.000 -2.182 -1.454) 2.622 7.769 ( -0.000 4.659 3.039) 5.563 8.244 ( -0.000 1.455 1.164) 1.863 8.273 ( 0.000 -8.312 -2.382) 8.646 8.424 ( 0.000 -1.859 -4.195) 4.589 8.430 ( 0.000 -3.486 -5.886) 6.841 8.534 ( 0.000 -6.783 -7.048) 9.782 8.568 ( 0.000 -1.610 -3.587) 3.932 8.627 ( 0.000 -0.840 -8.198) 8.241 8.699 ( 0.000 -4.284 -2.887) 5.166 8.714 ( -0.000 -0.034 1.811) 1.811 8.815 ( -0.000 0.454 14.073) 14.081 8.869 ( 0.000 -7.486 -8.654) 11.443 8.920 ( -0.000 7.246 4.810) 8.697 9.018 ( -0.000 0.889 5.206) 5.281 9.024 ( -0.000 4.497 1.745) 4.824 9.049 ( 0.000 0.225 -2.691) 2.700 9.230 ( -0.000 2.567 1.093) 2.790 9.248 ( 0.000 -1.554 -1.645) 2.263 9.409 ( -0.000 8.323 1.715) 8.498 9.438 ( -0.000 3.324 8.093) 8.749 9.498 ( -0.000 2.565 -0.729) 2.666 9.570 ( -0.000 4.108 10.463) 11.241 9.712 ( 0.000 -4.367 -0.756) 4.432 9.737 ( 0.000 2.058 -5.149) 5.545 9.879 ( -0.000 3.862 6.958) 7.958 10.020 ( -0.000 1.300 0.656) 1.456 10.029 ( -0.000 10.128 1.870) 10.299 10.031 ( -0.000 1.640 8.713) 8.866 10.517 ( 0.000 -6.415 -4.340) 7.745 10.546 ( 0.000 -0.653 -4.960) 5.003 10.567 ( 0.000 -3.177 1.313) 3.438 10.601 ( 0.000 -3.284 -9.329) 9.890 10.692 ( 0.000 -3.989 2.689) 4.811 10.741 ( 0.000 -0.977 -1.386) 1.696 10.763 ( -0.000 1.136 0.730) 1.350 10.771 ( 0.000 -3.495 -0.379) 3.516 10.832 ( 0.000 -0.516 -1.488) 1.575 10.851 ( 0.000 -1.251 -0.037) 1.251 10.861 ( 0.000 3.394 -3.114) 4.606 10.918 ( -0.000 4.280 1.280) 4.467 10.966 ( -0.000 0.462 4.709) 4.732 11.364 ( 0.000 -3.198 -3.208) 4.529 11.704 ( 0.000 -8.698 -8.446) 12.124 11.842 ( 0.000 -1.421 -2.940) 3.265 11.895 ( -0.000 -0.580 1.193) 1.326 12.200 ( -0.000 1.443 1.195) 1.874 12.240 ( -0.000 2.664 2.360) 3.559 12.301 ( -0.000 4.098 2.306) 4.702 12.307 ( -0.000 2.475 4.512) 5.146 12.642 ( 0.000 0.114 -3.538) 3.540 12.643 ( 0.000 -4.315 0.403) 4.334 12.687 ( -0.000 1.314 0.241) 1.336 12.806 ( 0.000 -2.190 -1.774) 2.819 12.857 ( 0.000 0.645 -2.682) 2.759 12.864 ( 0.000 -1.876 1.053) 2.152 13.984 ( -0.000 4.967 4.937) 7.003 14.722 ( 0.000 -3.353 -4.638) 5.723 14.809 ( -0.000 -3.412 3.767) 5.083 14.875 ( -0.000 5.687 -1.769) 5.955 14.909 ( -0.000 5.395 6.675) 8.583 15.420 ( 0.000 -1.446 -0.508) 1.533 15.482 ( -0.000 2.853 2.254) 3.636 15.652 ( -0.000 0.442 0.349) 0.564 15.850 ( 0.000 -0.196 -0.959) 0.979 15.896 ( -0.000 1.387 2.339) 2.719 16.073 ( 0.000 -4.042 -3.828) 5.567 16.120 ( 0.000 -1.483 -2.295) 2.732 16.228 ( 0.000 -4.131 0.644) 4.181 16.269 ( 0.000 2.724 -2.650) 3.801 16.336 ( -0.000 3.376 4.111) 5.320 16.774 ( 0.000 -1.032 -0.708) 1.252 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -0.000 16.865 17.606) 24.380 1.278 ( -0.000 21.817 20.774) 30.126 2.076 ( 0.000 -10.060 -9.591) 13.899 2.146 ( -0.000 24.323 24.003) 34.173 2.347 ( 0.000 -3.204 -0.652) 3.269 2.439 ( 0.000 -0.772 0.054) 0.774 2.538 ( 0.000 -10.678 -8.926) 13.918 2.573 ( -0.000 5.760 0.722) 5.805 2.711 ( 0.000 0.397 -1.646) 1.693 2.785 ( 0.000 -8.194 -10.944) 13.672 2.811 ( 0.000 -3.963 1.046) 4.099 2.861 ( 0.000 1.741 -1.861) 2.548 3.068 ( -0.000 -2.219 2.290) 3.188 3.084 ( -0.000 2.228 -1.694) 2.799 3.107 ( -0.000 6.015 -3.202) 6.814 3.159 ( -0.000 -5.100 9.259) 10.570 3.259 ( 0.000 -8.562 -4.825) 9.828 3.315 ( -0.000 4.702 9.832) 10.899 3.356 ( -0.000 11.812 1.669) 11.929 3.509 ( 0.000 -1.762 1.064) 2.058 3.571 ( 0.000 -0.104 -4.642) 4.643 3.728 ( 0.000 -1.176 -4.500) 4.651 3.795 ( 0.000 1.071 -1.773) 2.071 3.867 ( 0.000 -11.810 4.892) 12.783 3.893 ( 0.000 -6.807 -1.262) 6.923 3.917 ( 0.000 -1.623 -3.747) 4.083 3.973 ( 0.000 2.276 -8.908) 9.194 4.138 ( 0.000 -0.435 -8.787) 8.798 4.220 ( 0.000 10.886 -12.857) 16.846 4.250 ( 0.000 -19.826 1.527) 19.885 4.376 ( -0.000 -7.057 7.001) 9.941 4.486 ( -0.000 8.980 6.391) 11.022 4.492 ( 0.000 -11.026 -10.095) 14.950 4.908 ( -0.000 9.700 5.251) 11.030 4.995 ( 0.000 -0.616 -9.941) 9.960 5.183 ( 0.000 -9.703 6.054) 11.437 5.252 ( 0.000 -0.953 -0.192) 0.972 5.363 ( 0.000 -1.831 -8.288) 8.488 5.567 ( -0.000 2.464 7.987) 8.359 5.626 ( -0.000 6.580 7.381) 9.888 5.664 ( -0.000 12.247 -0.650) 12.264 5.729 ( -0.000 0.666 6.032) 6.069 5.920 ( -0.000 6.148 6.780) 9.152 5.987 ( -0.000 4.449 4.639) 6.427 6.009 ( -0.000 6.807 7.305) 9.985 6.334 ( 0.000 -12.582 -5.556) 13.754 6.371 ( 0.000 -2.818 -12.265) 12.585 6.448 ( 0.000 -7.544 -5.268) 9.201 7.650 ( -0.000 1.972 0.804) 2.130 7.903 ( -0.000 4.161 4.744) 6.311 8.019 ( 0.000 -9.876 -8.349) 12.933 8.207 ( 0.000 -3.116 -7.077) 7.733 8.329 ( 0.000 -5.526 3.006) 6.291 8.417 ( 0.000 0.122 -1.531) 1.536 8.420 ( -0.000 0.767 1.596) 1.770 8.509 ( 0.000 -2.308 -4.795) 5.322 8.515 ( 0.000 3.482 -8.922) 9.578 8.591 ( -0.000 0.917 2.695) 2.846 8.673 ( 0.000 -6.704 -2.379) 7.114 8.755 ( -0.000 -2.449 5.730) 6.231 8.943 ( 0.000 0.738 -8.145) 8.179 9.009 ( -0.000 -1.893 3.577) 4.047 9.121 ( -0.000 5.595 1.609) 5.822 9.143 ( -0.000 -2.222 9.085) 9.353 9.150 ( -0.000 0.362 1.821) 1.856 9.184 ( -0.000 5.949 11.873) 13.280 9.310 ( -0.000 11.148 -3.729) 11.756 9.455 ( -0.000 2.619 -1.982) 3.284 9.503 ( 0.000 -2.961 0.379) 2.985 9.582 ( 0.000 -2.836 1.032) 3.018 9.685 ( 0.000 -0.158 -2.908) 2.912 9.729 ( -0.000 5.091 3.516) 6.187 9.774 ( -0.000 4.720 4.282) 6.373 10.055 ( -0.000 2.679 2.446) 3.628 10.080 ( -0.000 0.242 1.403) 1.424 10.110 ( 0.000 -0.448 -3.448) 3.477 10.202 ( -0.000 3.228 7.163) 7.856 10.264 ( 0.000 -1.029 -5.463) 5.559 10.425 ( 0.000 -4.098 1.169) 4.262 10.506 ( 0.000 -7.192 1.152) 7.283 10.524 ( 0.000 -0.279 -3.654) 3.665 10.648 ( 0.000 -3.602 -1.665) 3.968 10.682 ( 0.000 -1.207 -5.268) 5.405 10.718 ( 0.000 2.136 -7.266) 7.574 10.725 ( -0.000 0.387 2.864) 2.890 10.803 ( 0.000 -4.925 1.127) 5.052 10.885 ( -0.000 4.685 0.723) 4.741 10.920 ( -0.000 5.830 -1.664) 6.063 11.000 ( -0.000 -3.879 3.528) 5.243 11.022 ( -0.000 2.265 3.032) 3.785 11.255 ( 0.000 -2.378 -3.002) 3.830 11.458 ( 0.000 -7.607 -6.749) 10.170 11.798 ( 0.000 1.270 -1.771) 2.179 11.883 ( 0.000 -3.198 0.730) 3.280 12.250 ( -0.000 1.956 1.503) 2.467 12.287 ( -0.000 1.314 0.280) 1.344 12.394 ( -0.000 4.682 0.714) 4.736 12.428 ( -0.000 1.712 6.065) 6.302 12.578 ( 0.000 -5.135 1.208) 5.275 12.601 ( 0.000 1.450 -3.129) 3.449 12.722 ( -0.000 2.147 0.483) 2.200 12.739 ( 0.000 -3.389 -0.678) 3.456 12.799 ( 0.000 0.909 -5.967) 6.035 12.834 ( 0.000 -3.707 0.705) 3.773 14.178 ( -0.000 7.592 7.150) 10.430 14.579 ( 0.000 -5.567 -5.229) 7.638 14.836 ( -0.000 -4.605 7.935) 9.174 14.920 ( -0.000 8.024 -6.908) 10.588 15.126 ( -0.000 6.548 8.325) 10.592 15.385 ( 0.000 -1.817 -1.101) 2.125 15.564 ( -0.000 1.883 3.148) 3.668 15.648 ( 0.000 0.114 -1.296) 1.301 15.847 ( -0.000 1.197 -0.343) 1.245 15.954 ( -0.000 0.333 3.243) 3.260 15.956 ( 0.000 -3.636 -3.416) 4.989 16.059 ( 0.000 -0.676 -3.315) 3.383 16.181 ( 0.000 -4.946 3.235) 5.910 16.244 ( 0.000 2.376 -5.530) 6.019 16.462 ( -0.000 4.813 4.226) 6.405 16.717 ( 0.000 -3.721 -2.260) 4.354 ======================= Grid point 3 (4/18) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( 0.000 -12.482 -13.550) 18.422 1.727 ( -0.000 12.482 13.550) 18.422 1.906 ( 0.000 -19.936 -19.627) 27.976 1.906 ( -0.000 19.936 19.627) 27.976 2.343 ( 0.000 -0.633 -2.491) 2.570 2.343 ( -0.000 0.633 2.491) 2.570 2.644 ( 0.000 0.158 -2.767) 2.772 2.644 ( -0.000 -0.158 2.767) 2.772 2.714 ( 0.000 -9.698 -0.680) 9.722 2.714 ( -0.000 9.698 0.680) 9.722 2.877 ( 0.000 1.407 -2.453) 2.828 2.877 ( -0.000 -1.407 2.453) 2.828 3.056 ( 0.000 -2.456 -0.440) 2.495 3.056 ( -0.000 2.456 0.440) 2.495 3.108 ( 0.000 3.602 -6.794) 7.689 3.108 ( -0.000 -3.602 6.794) 7.689 3.457 ( 0.000 -3.749 1.715) 4.123 3.457 ( -0.000 3.749 -1.715) 4.123 3.498 ( 0.000 -10.568 -11.761) 15.812 3.498 ( -0.000 10.568 11.761) 15.812 3.574 ( 0.000 -5.595 -8.684) 10.330 3.574 ( -0.000 5.595 8.684) 10.330 3.713 ( 0.000 -9.309 -1.298) 9.399 3.713 ( -0.000 9.309 1.298) 9.399 3.817 ( 0.000 8.743 -8.485) 12.183 3.817 ( -0.000 -8.743 8.485) 12.183 3.916 ( 0.000 4.526 -4.444) 6.343 3.916 ( -0.000 -4.526 4.444) 6.343 4.193 ( 0.000 13.730 -14.155) 19.720 4.193 ( -0.000 -13.730 14.155) 19.720 4.373 ( 0.000 5.524 -6.692) 8.677 4.373 ( -0.000 -5.524 6.692) 8.677 4.776 ( 0.000 -7.437 -11.247) 13.484 4.776 ( -0.000 7.437 11.247) 13.484 5.090 ( 0.000 -9.580 -0.180) 9.581 5.090 ( -0.000 9.580 0.180) 9.581 5.254 ( 0.000 0.278 -2.740) 2.754 5.254 ( -0.000 -0.278 2.740) 2.754 5.707 ( 0.000 -1.938 -3.342) 3.863 5.707 ( -0.000 1.938 3.342) 3.863 5.811 ( -0.000 4.947 -3.678) 6.164 5.811 ( 0.000 -4.947 3.678) 6.164 6.060 ( 0.000 -3.061 -1.979) 3.645 6.060 ( -0.000 3.061 1.979) 3.645 6.102 ( 0.000 -7.527 -4.655) 8.850 6.102 ( -0.000 7.527 4.655) 8.850 6.275 ( 0.000 -6.992 -0.116) 6.993 6.275 ( -0.000 6.992 0.116) 6.993 7.769 ( 0.000 -8.733 -4.101) 9.648 7.769 ( -0.000 8.733 4.101) 9.648 8.047 ( 0.000 -5.956 -3.700) 7.012 8.047 ( -0.000 5.956 3.700) 7.012 8.345 ( 0.000 0.404 -5.058) 5.074 8.345 ( -0.000 -0.404 5.058) 5.074 8.461 ( 0.000 4.015 -5.442) 6.763 8.461 ( -0.000 -4.015 5.442) 6.763 8.519 ( 0.000 -4.041 -4.633) 6.147 8.519 ( -0.000 4.041 4.633) 6.147 8.797 ( 0.000 -4.371 -5.657) 7.149 8.797 ( -0.000 4.371 5.657) 7.149 8.844 ( 0.000 6.612 -5.777) 8.781 8.844 ( -0.000 -6.612 5.777) 8.781 9.196 ( 0.000 -2.329 0.962) 2.520 9.196 ( -0.000 2.329 -0.962) 2.520 9.316 ( 0.000 4.319 -12.264) 13.002 9.316 ( -0.000 -4.319 12.264) 13.002 9.436 ( 0.000 1.029 -5.634) 5.727 9.436 ( -0.000 -1.029 5.634) 5.727 9.521 ( 0.000 0.450 -6.438) 6.454 9.521 ( -0.000 -0.450 6.438) 6.454 9.694 ( 0.000 -11.642 -3.877) 12.271 9.694 ( -0.000 11.642 3.877) 12.271 9.840 ( 0.000 1.727 -1.587) 2.345 9.840 ( -0.000 -1.727 1.587) 2.345 10.150 ( 0.000 -4.699 -1.162) 4.841 10.150 ( -0.000 4.699 1.162) 4.841 10.354 ( 0.000 -4.811 -4.428) 6.538 10.354 ( -0.000 4.811 4.428) 6.538 10.381 ( 0.000 -9.702 -2.391) 9.992 10.381 ( -0.000 9.702 2.391) 9.992 10.520 ( 0.000 -0.693 -7.484) 7.516 10.520 ( -0.000 0.693 7.484) 7.516 10.677 ( 0.000 -3.211 -1.431) 3.516 10.677 ( -0.000 3.211 1.431) 3.516 10.758 ( 0.000 -1.372 0.017) 1.372 10.758 ( -0.000 1.372 -0.017) 1.372 10.952 ( 0.000 0.874 -1.473) 1.713 10.952 ( -0.000 -0.874 1.473) 1.713 11.002 ( 0.000 -0.174 -3.723) 3.727 11.002 ( -0.000 0.174 3.723) 3.727 11.288 ( 0.000 -4.702 -3.398) 5.801 11.288 ( -0.000 4.702 3.398) 5.801 11.829 ( 0.000 -3.972 0.139) 3.975 11.829 ( -0.000 3.972 -0.139) 3.975 12.289 ( 0.000 -0.535 -0.843) 0.999 12.289 ( -0.000 0.535 0.843) 0.999 12.462 ( 0.000 -4.579 1.225) 4.740 12.462 ( -0.000 4.579 -1.225) 4.740 12.577 ( 0.000 0.753 -3.455) 3.536 12.577 ( -0.000 -0.753 3.455) 3.536 12.714 ( 0.000 2.222 -4.035) 4.606 12.714 ( -0.000 -2.222 4.035) 4.606 12.785 ( 0.000 -3.525 0.428) 3.550 12.785 ( -0.000 3.525 -0.428) 3.550 14.396 ( 0.000 -7.258 -6.256) 9.582 14.396 ( -0.000 7.258 6.256) 9.582 14.896 ( 0.000 6.142 -9.911) 11.660 14.896 ( -0.000 -6.142 9.911) 11.660 15.308 ( 0.000 -3.801 -4.506) 5.895 15.308 ( -0.000 3.801 4.506) 5.895 15.621 ( 0.000 0.239 -2.800) 2.810 15.621 ( -0.000 -0.239 2.800) 2.810 15.876 ( 0.000 -2.204 -1.160) 2.491 15.876 ( -0.000 2.204 1.160) 2.491 16.004 ( 0.000 0.445 -3.730) 3.756 16.004 ( -0.000 -0.445 3.730) 3.756 16.192 ( 0.000 3.087 -5.962) 6.714 16.192 ( -0.000 -3.087 5.962) 6.714 16.600 ( 0.000 -5.427 -3.546) 6.483 16.600 ( -0.000 5.427 3.546) 6.483 ======================= Grid point 8 (5/18) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 12.361 11.914 21.355) 27.400 1.122 ( 11.534 11.893 22.100) 27.621 1.924 ( 17.012 16.961 39.823) 46.508 2.193 ( -5.236 -5.234 -3.169) 8.053 2.307 ( -6.640 -4.881 -5.203) 9.746 2.393 ( -5.697 -6.535 -0.303) 8.675 2.576 ( 2.967 1.104 -2.818) 4.238 2.667 ( -6.914 -2.763 -9.728) 12.251 2.701 ( 0.572 -5.103 -5.454) 7.491 2.754 ( -4.573 -1.235 -1.675) 5.024 2.868 ( 1.582 -0.565 -5.321) 5.580 2.912 ( -2.108 -3.674 -4.999) 6.552 3.035 ( 4.389 7.730 -1.986) 9.108 3.075 ( 3.078 2.740 -3.767) 5.583 3.112 ( 3.146 -0.051 5.061) 5.960 3.159 ( -3.245 3.654 -1.197) 5.032 3.218 ( 2.324 -0.199 11.233) 11.472 3.307 ( 2.418 0.638 15.517) 15.718 3.417 ( 1.065 2.976 -11.009) 11.454 3.570 ( -1.554 -0.692 -6.149) 6.380 3.588 ( 1.861 -1.809 -3.843) 4.638 3.708 ( -2.068 -2.286 -6.231) 6.952 3.785 ( -0.796 2.761 -9.036) 9.482 3.854 ( 0.364 3.234 -4.856) 5.846 3.899 ( -3.424 -2.885 -1.901) 4.865 3.941 ( 4.192 -0.044 -8.404) 9.392 4.022 ( -4.578 -6.406 1.964) 8.115 4.125 ( 0.791 3.936 -4.044) 5.698 4.197 ( 7.934 -1.286 -1.185) 8.124 4.344 ( -1.951 1.542 -0.428) 2.523 4.396 ( -8.322 -3.580 10.513) 13.878 4.619 ( -15.095 5.180 3.597) 16.360 4.638 ( 6.338 -15.796 4.541) 17.615 4.780 ( -8.746 -0.921 -13.272) 15.922 4.876 ( 1.258 -10.614 -6.470) 12.494 5.105 ( -11.484 -6.756 1.805) 13.446 5.330 ( 4.634 7.518 -4.062) 9.721 5.429 ( 7.225 4.198 -3.123) 8.921 5.513 ( 1.811 3.070 0.022) 3.565 5.590 ( 3.853 3.794 5.337) 7.597 5.643 ( 1.207 -1.003 6.894) 7.070 5.742 ( 3.371 0.641 9.069) 9.697 5.801 ( 1.400 5.694 7.354) 9.405 5.933 ( 5.037 3.884 6.659) 9.209 5.975 ( 4.233 4.809 10.325) 12.151 6.383 ( -2.942 -1.847 -14.156) 14.576 6.463 ( -3.111 -6.478 -7.444) 10.347 6.491 ( -5.849 -3.616 -4.929) 8.460 7.693 ( 4.578 4.160 -3.376) 7.048 7.776 ( 5.978 5.731 -2.002) 8.520 8.183 ( -6.750 -3.586 -1.614) 7.812 8.248 ( 4.008 -1.972 -8.314) 9.438 8.290 ( -4.142 2.962 -5.788) 7.709 8.415 ( 1.909 -2.593 0.369) 3.241 8.448 ( -2.668 -0.577 -1.431) 3.082 8.500 ( 2.467 -1.866 -7.417) 8.036 8.564 ( 0.783 -0.250 -11.148) 11.178 8.611 ( 2.937 0.971 -1.938) 3.650 8.699 ( -1.587 2.683 0.196) 3.123 8.770 ( 0.509 2.438 -1.352) 2.834 8.883 ( -3.477 1.894 5.690) 6.932 8.981 ( -1.578 -7.249 0.789) 7.461 9.044 ( 2.263 1.755 -0.369) 2.887 9.119 ( 3.935 5.399 4.013) 7.793 9.140 ( 0.962 7.442 6.754) 10.095 9.233 ( 4.095 4.233 -4.911) 7.668 9.317 ( 6.485 -3.896 2.410) 7.940 9.359 ( -1.791 -0.071 0.557) 1.877 9.576 ( 0.613 0.877 6.301) 6.391 9.585 ( -3.036 -2.391 2.732) 4.733 9.600 ( -2.809 -1.204 5.296) 6.114 9.738 ( 5.033 3.933 1.101) 6.481 9.794 ( 3.548 2.307 1.911) 4.644 9.953 ( -1.582 -0.664 8.135) 8.314 10.041 ( -4.821 -3.435 8.199) 10.113 10.124 ( 4.696 2.214 2.604) 5.808 10.191 ( 0.287 0.734 7.368) 7.410 10.343 ( -1.934 -3.940 -11.768) 12.560 10.479 ( 0.666 -0.596 -3.609) 3.718 10.511 ( -11.238 -0.661 -6.363) 12.932 10.539 ( -0.277 -2.261 1.020) 2.496 10.609 ( -4.020 -7.621 -1.444) 8.737 10.664 ( 0.172 0.458 -1.804) 1.869 10.750 ( -0.603 1.652 0.461) 1.818 10.804 ( 1.735 -3.655 2.179) 4.596 10.816 ( 0.095 4.086 -3.738) 5.539 10.877 ( 2.558 0.637 1.531) 3.049 10.899 ( 3.847 -1.737 -0.637) 4.268 10.963 ( -0.451 2.727 3.111) 4.162 11.006 ( -0.359 1.721 1.724) 2.462 11.276 ( -3.017 -3.199 -4.555) 6.331 11.484 ( -9.410 -9.036 -6.552) 14.599 11.840 ( 4.228 0.880 -4.500) 6.237 11.880 ( -0.525 3.366 -1.464) 3.708 12.205 ( -2.024 -2.410 3.241) 4.517 12.286 ( -1.013 -1.349 1.726) 2.413 12.368 ( 4.094 2.816 2.352) 5.497 12.408 ( 1.402 2.831 6.344) 7.087 12.583 ( 0.536 1.605 -4.446) 4.757 12.647 ( -1.557 -1.128 0.589) 2.011 12.696 ( 1.145 -0.285 1.538) 1.938 12.759 ( -1.413 -0.144 -3.537) 3.811 12.805 ( 0.910 -1.373 -3.872) 4.207 12.858 ( -2.766 -1.698 0.547) 3.292 14.121 ( 3.912 3.756 8.754) 10.297 14.667 ( -0.337 -1.294 -4.803) 4.986 14.770 ( -1.670 3.738 -4.614) 6.169 14.906 ( -0.208 -5.472 7.966) 9.667 15.082 ( 5.218 5.773 7.664) 10.922 15.442 ( -1.448 -0.751 1.269) 2.067 15.496 ( -0.643 -0.599 3.519) 3.627 15.657 ( 0.786 0.384 -0.805) 1.189 15.851 ( 2.761 1.745 -3.025) 4.452 15.930 ( -0.075 1.443 2.883) 3.225 15.982 ( -0.403 -0.317 -6.896) 6.915 16.074 ( -2.487 -3.599 -0.379) 4.391 16.180 ( -1.275 1.395 -3.080) 3.614 16.298 ( 2.157 -0.932 0.684) 2.447 16.403 ( -0.689 -0.356 6.218) 6.267 16.735 ( -2.205 -1.543 -2.524) 3.689 ======================= Grid point 9 (6/18) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 5.728 10.689 17.415) 21.221 1.625 ( 3.359 14.501 19.077) 24.197 1.970 ( 1.496 -14.107 -5.055) 15.059 2.170 ( -6.069 -15.405 -10.245) 19.470 2.222 ( -10.286 -0.622 -0.386) 10.312 2.348 ( -5.083 -5.713 -4.527) 8.886 2.392 ( -15.507 -1.642 -4.331) 16.184 2.509 ( -13.097 -4.879 -7.110) 15.681 2.723 ( 6.766 7.546 3.175) 10.621 2.828 ( 6.217 4.595 2.534) 8.136 2.888 ( 7.108 9.854 9.180) 15.228 2.908 ( 5.238 4.477 3.619) 7.783 3.038 ( 3.828 2.399 -2.146) 5.001 3.115 ( 2.373 -1.673 -1.010) 3.074 3.178 ( 11.044 2.877 3.465) 11.927 3.226 ( 10.110 -1.015 -6.368) 11.991 3.379 ( 0.826 11.517 3.082) 11.951 3.393 ( 0.569 1.300 10.236) 10.334 3.454 ( -0.514 2.150 -2.829) 3.590 3.509 ( 2.385 -1.645 3.617) 4.634 3.600 ( 1.023 1.228 7.637) 7.802 3.617 ( -1.291 -2.414 -2.943) 4.019 3.689 ( 0.184 5.899 -11.240) 12.696 3.769 ( -6.491 -8.461 -2.766) 11.017 3.818 ( 2.707 6.939 -10.310) 12.719 3.902 ( 3.543 8.758 -7.256) 11.912 3.949 ( -0.384 -9.213 0.016) 9.221 3.997 ( 4.200 -7.425 -8.569) 12.092 4.057 ( 8.301 -4.437 -12.813) 15.899 4.334 ( 4.008 -7.983 3.648) 9.649 4.406 ( -7.651 -6.874 11.987) 15.794 4.562 ( -7.205 -2.742 -4.407) 8.879 4.593 ( -6.111 0.502 9.433) 11.251 4.681 ( -10.409 0.613 1.242) 10.501 4.841 ( -11.344 -1.858 0.065) 11.495 5.027 ( -15.072 -8.976 4.379) 18.081 5.362 ( 10.431 3.413 -5.360) 12.214 5.415 ( 10.660 2.439 -0.506) 10.947 5.650 ( -1.078 7.794 -0.882) 7.917 5.700 ( 3.788 5.635 -0.025) 6.790 5.733 ( 0.910 -0.004 8.857) 8.903 5.865 ( 2.974 -1.243 6.957) 7.668 6.000 ( -5.603 1.223 4.094) 7.046 6.008 ( 4.145 6.526 -0.954) 7.790 6.124 ( 0.025 -2.981 -6.915) 7.531 6.190 ( 1.942 5.244 0.952) 5.672 6.226 ( -1.486 -7.901 -7.449) 10.960 6.356 ( -2.150 -4.860 -2.893) 6.050 7.718 ( 8.051 6.242 -1.146) 10.252 7.890 ( 4.877 8.665 -4.867) 11.070 7.990 ( 1.970 -6.392 -1.994) 6.979 8.130 ( 3.976 -1.620 -6.700) 7.958 8.292 ( -6.095 8.299 -7.534) 12.758 8.334 ( -1.624 0.326 -9.649) 9.790 8.371 ( 1.844 -0.845 2.032) 2.871 8.462 ( 2.290 1.850 -1.989) 3.552 8.523 ( 2.850 2.517 0.733) 3.873 8.617 ( 5.859 0.654 -3.113) 6.667 8.731 ( 4.114 7.070 1.063) 8.249 8.834 ( 5.575 -2.030 1.508) 6.122 8.885 ( 4.385 -2.096 -1.397) 5.057 8.985 ( 0.877 -1.890 -5.343) 5.735 9.021 ( -4.503 11.157 -3.165) 12.441 9.164 ( -0.407 2.736 -4.407) 5.203 9.226 ( 0.566 1.706 -4.745) 5.074 9.300 ( 0.065 7.164 0.600) 7.190 9.392 ( -1.550 1.116 9.572) 9.761 9.493 ( 3.253 2.640 11.363) 12.111 9.550 ( -0.833 -2.216 3.012) 3.831 9.576 ( -0.366 -9.079 4.370) 10.083 9.614 ( -4.670 -4.242 -1.309) 6.443 9.799 ( -1.966 -0.940 0.209) 2.189 9.845 ( 2.647 -1.167 5.352) 6.084 9.936 ( 0.100 -11.268 -4.306) 12.063 10.069 ( -5.996 0.505 3.623) 7.024 10.193 ( -3.059 0.675 3.234) 4.503 10.237 ( -2.561 -0.933 5.767) 6.378 10.259 ( -5.762 1.784 -1.001) 6.114 10.358 ( -4.043 -4.069 -4.542) 7.317 10.476 ( -4.515 -6.078 -1.764) 7.774 10.551 ( 4.253 3.545 6.928) 8.868 10.578 ( 3.651 1.691 2.371) 4.670 10.691 ( 1.602 1.176 1.686) 2.606 10.704 ( 6.724 -3.720 -4.539) 8.925 10.775 ( 0.502 -0.114 0.063) 0.518 10.830 ( 1.877 -3.956 -0.538) 4.412 10.856 ( -2.599 4.821 -1.995) 5.829 10.911 ( 0.002 1.678 0.919) 1.913 11.014 ( -3.892 -1.555 -1.662) 4.509 11.021 ( -2.411 -1.786 1.236) 3.245 11.198 ( -4.475 -0.534 1.268) 4.682 11.300 ( -8.385 -6.346 -1.888) 10.684 11.808 ( 5.212 4.104 -3.976) 7.734 11.885 ( 1.732 0.132 -1.594) 2.357 12.230 ( -5.066 -1.310 3.666) 6.389 12.269 ( -4.658 -3.026 1.008) 5.645 12.441 ( 4.119 3.437 0.696) 5.410 12.525 ( 0.906 0.251 2.921) 3.069 12.568 ( 1.395 2.309 -0.871) 2.835 12.618 ( 1.318 -3.250 1.111) 3.678 12.691 ( 0.444 1.327 -5.831) 5.997 12.733 ( 0.073 2.410 -0.098) 2.413 12.750 ( 0.603 -1.455 0.938) 1.833 12.823 ( -2.119 -3.108 -0.078) 3.762 14.331 ( 3.958 5.578 8.698) 11.065 14.536 ( 3.729 -6.095 -4.986) 8.713 14.758 ( -4.691 6.339 -7.628) 10.972 14.954 ( -3.165 -5.769 9.237) 11.341 15.280 ( 4.104 4.855 6.488) 9.083 15.402 ( 3.714 -3.898 -1.225) 5.522 15.565 ( -3.552 3.043 0.034) 4.677 15.641 ( 0.527 -1.299 0.689) 1.562 15.839 ( 1.723 3.247 -2.824) 4.635 15.883 ( 0.364 0.951 -5.792) 5.881 15.996 ( -1.223 0.423 3.110) 3.368 16.017 ( -0.442 -2.502 -0.694) 2.634 16.157 ( 1.117 3.329 -5.173) 6.252 16.285 ( 3.203 -5.159 5.096) 7.927 16.503 ( -4.078 2.519 4.210) 6.380 16.652 ( -3.745 -4.959 -1.554) 6.406 ======================= Grid point 10 (7/18) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 5.485 -16.870 -10.956) 20.850 1.645 ( 3.234 -20.728 -14.823) 25.687 1.961 ( 1.712 5.595 14.534) 15.668 2.138 ( -6.997 9.972 11.423) 16.700 2.238 ( -6.865 2.434 3.748) 8.191 2.347 ( -5.717 3.217 4.662) 8.048 2.420 ( -18.936 3.318 3.680) 19.574 2.504 ( -12.677 8.442 5.737) 16.275 2.715 ( 6.899 -3.491 -7.669) 10.890 2.830 ( 9.934 -7.892 -10.742) 16.624 2.865 ( 5.318 -3.634 -2.954) 7.086 2.941 ( 1.160 -1.049 -3.706) 4.023 3.037 ( 5.719 0.661 -0.239) 5.762 3.119 ( 6.614 1.240 -5.053) 8.415 3.186 ( 7.047 3.927 1.531) 8.211 3.245 ( 8.497 -5.377 -0.410) 10.064 3.299 ( 5.203 -6.686 -7.698) 11.447 3.377 ( 3.437 -0.035 -4.007) 5.280 3.458 ( -0.153 -3.049 -3.758) 4.842 3.568 ( -0.104 -1.288 0.753) 1.496 3.619 ( -2.476 6.499 1.083) 7.039 3.623 ( -1.702 -8.308 0.206) 8.483 3.662 ( -2.052 6.134 -3.488) 7.349 3.743 ( -0.770 3.783 3.577) 5.263 3.816 ( 2.995 7.637 -1.859) 8.411 3.895 ( 1.831 11.031 -5.671) 12.538 3.968 ( -0.206 -1.362 8.456) 8.568 4.017 ( 1.805 12.256 -6.472) 13.977 4.073 ( 10.512 12.383 16.824) 23.386 4.328 ( -0.669 -4.214 6.224) 7.547 4.377 ( -4.369 -9.209 0.720) 10.218 4.532 ( -0.045 -9.665 8.245) 12.704 4.585 ( -9.466 -1.116 2.107) 9.762 4.725 ( -16.026 0.626 -8.041) 17.940 4.877 ( -10.216 2.437 8.522) 13.525 4.994 ( -13.638 -7.312 6.909) 16.947 5.334 ( 12.954 4.753 -5.632) 14.904 5.465 ( 10.749 1.232 2.827) 11.183 5.570 ( -1.622 -0.182 -10.572) 10.697 5.744 ( 1.308 -1.031 -6.361) 6.576 5.775 ( 1.506 -7.225 1.439) 7.519 5.867 ( 2.024 -7.916 1.282) 8.271 5.947 ( -1.360 -1.793 -4.968) 5.454 6.033 ( 0.148 1.416 -3.814) 4.071 6.113 ( 1.574 8.938 1.853) 9.263 6.160 ( 2.219 -2.742 -0.039) 3.528 6.277 ( -3.938 6.842 3.226) 8.528 6.342 ( -0.833 2.032 5.325) 5.760 7.752 ( 6.856 -1.557 -6.252) 9.408 7.820 ( 6.355 7.887 -5.360) 11.460 8.056 ( 2.158 -1.517 4.040) 4.825 8.116 ( 1.440 9.423 2.659) 9.897 8.237 ( 0.329 6.304 -8.361) 10.477 8.347 ( -3.948 8.310 -2.454) 9.522 8.394 ( 0.686 1.953 0.717) 2.191 8.488 ( 0.857 0.288 -3.218) 3.342 8.520 ( 0.009 0.756 2.589) 2.697 8.643 ( 6.636 2.815 -2.399) 7.597 8.696 ( 7.189 1.103 -6.868) 10.003 8.766 ( 6.763 -2.077 -3.454) 7.872 8.914 ( -0.083 0.943 4.341) 4.443 9.023 ( 3.704 4.790 3.533) 7.011 9.080 ( -6.568 -3.857 -7.517) 10.702 9.091 ( 0.483 6.130 -7.294) 9.540 9.193 ( 3.548 6.501 -2.199) 7.725 9.291 ( -0.150 -0.870 -6.436) 6.496 9.414 ( 2.968 -6.870 -4.995) 8.997 9.481 ( -0.223 -7.157 2.502) 7.585 9.537 ( 0.692 -2.317 3.429) 4.196 9.571 ( -5.928 -5.005 7.709) 10.937 9.712 ( -5.377 -0.400 3.732) 6.557 9.757 ( -0.830 -7.315 -0.780) 7.403 9.873 ( 1.292 -4.375 4.232) 6.222 9.936 ( 0.364 7.680 13.251) 15.320 10.112 ( -8.441 -2.143 -6.166) 10.671 10.144 ( -2.054 1.229 1.544) 2.849 10.154 ( -1.449 -7.547 1.010) 7.750 10.307 ( -4.222 0.357 -0.818) 4.316 10.379 ( -2.388 -0.635 0.678) 2.562 10.451 ( -2.139 3.058 6.624) 7.603 10.515 ( 6.723 -3.584 -3.952) 8.583 10.640 ( -1.941 -6.955 -0.254) 7.225 10.688 ( 1.272 -0.454 -0.223) 1.369 10.704 ( 3.991 3.050 2.775) 5.739 10.757 ( 2.272 2.115 0.540) 3.151 10.828 ( 2.824 -0.756 4.084) 5.023 10.891 ( -2.095 5.374 -5.879) 8.236 10.928 ( -2.950 -1.473 -0.633) 3.357 10.978 ( -1.319 -1.511 3.026) 3.630 11.016 ( -2.281 0.363 0.456) 2.354 11.211 ( -5.101 -1.784 0.565) 5.434 11.289 ( -7.702 2.467 6.303) 10.254 11.827 ( 3.294 5.053 -3.835) 7.148 11.863 ( 3.953 0.394 -0.584) 4.015 12.234 ( -5.432 -3.790 1.454) 6.782 12.269 ( -4.819 -0.819 3.194) 5.839 12.463 ( 2.635 -0.222 -3.718) 4.562 12.504 ( 2.415 -3.509 0.194) 4.264 12.546 ( 2.954 0.763 -2.165) 3.741 12.628 ( 0.705 -0.659 2.114) 2.324 12.683 ( 1.143 4.934 -1.254) 5.218 12.745 ( -0.888 -1.463 -1.097) 2.033 12.771 ( -0.671 2.077 -0.087) 2.184 12.807 ( -1.314 -0.711 3.967) 4.239 14.337 ( 3.500 -9.135 -5.607) 11.275 14.531 ( 4.242 5.459 6.338) 9.379 14.738 ( -2.983 5.889 -6.614) 9.345 14.981 ( -5.922 -7.489 6.374) 11.480 15.273 ( 5.000 -6.242 -5.181) 9.529 15.403 ( 3.779 0.822 3.903) 5.494 15.555 ( -2.518 0.087 -3.379) 4.215 15.650 ( -0.531 -0.697 1.446) 1.691 15.847 ( 1.206 3.078 -3.386) 4.732 15.881 ( 0.363 5.773 -0.572) 5.813 15.972 ( 0.745 -2.199 -0.337) 2.346 16.040 ( -2.469 -0.576 2.575) 3.613 16.139 ( 2.804 4.108 -3.567) 6.120 16.304 ( 1.965 -3.783 5.288) 6.793 16.509 ( -5.096 -4.691 -2.620) 7.406 16.641 ( -2.566 1.913 4.749) 5.727 ======================= Grid point 15 (8/18) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( -1.143 -1.143 1.143) 1.979 1.920 ( -3.668 -5.709 -4.495) 8.139 1.920 ( 0.413 2.454 7.749) 8.139 2.066 ( -4.615 -6.449 -2.723) 8.385 2.066 ( -0.946 0.889 8.283) 8.385 2.098 ( -7.105 -7.105 7.105) 12.307 2.298 ( -4.715 -5.204 2.755) 7.543 2.298 ( -3.735 -3.245 5.694) 7.543 2.786 ( 5.565 5.565 -5.565) 9.640 2.887 ( 2.205 1.313 -5.772) 6.317 2.887 ( 3.988 4.880 -0.421) 6.317 3.001 ( 4.105 4.105 -4.105) 7.110 3.095 ( 0.817 0.817 -0.817) 1.415 3.249 ( 5.905 5.362 -8.075) 11.350 3.249 ( 6.990 7.532 -4.820) 11.350 3.362 ( -1.081 -1.081 1.081) 1.872 3.405 ( 0.961 0.368 -3.333) 3.488 3.405 ( 2.147 2.740 0.226) 3.488 3.537 ( -0.614 -1.414 -2.586) 3.010 3.537 ( 0.986 1.786 2.213) 3.010 3.587 ( 2.289 2.289 -2.289) 3.965 3.630 ( -5.224 -5.813 2.864) 8.324 3.630 ( -4.044 -3.454 6.403) 8.324 3.772 ( 7.229 7.229 -7.229) 12.520 3.817 ( 7.152 6.025 -11.659) 14.946 3.817 ( 9.405 10.532 -4.898) 14.946 3.948 ( -1.735 -1.735 1.735) 3.005 4.041 ( 0.420 -2.579 -12.414) 12.686 4.041 ( 6.417 9.416 5.578) 12.686 4.055 ( -2.362 -2.362 2.362) 4.091 4.391 ( -5.886 -5.886 5.886) 10.195 4.575 ( -8.544 -10.606 0.299) 13.623 4.575 ( -4.422 -2.360 12.667) 13.623 4.730 ( -9.167 -10.515 3.772) 14.451 4.730 ( -6.469 -5.121 11.864) 14.451 4.928 ( -10.483 -10.483 10.483) 18.158 5.416 ( 6.508 6.508 -6.508) 11.273 5.555 ( 2.169 1.105 -6.425) 6.871 5.555 ( 4.297 5.361 -0.041) 6.871 5.761 ( 5.439 5.439 -5.439) 9.421 5.849 ( -5.149 -5.149 5.149) 8.919 5.930 ( 2.307 1.881 -4.010) 4.994 5.930 ( 3.158 3.584 -1.456) 4.994 5.988 ( -3.244 -3.244 3.244) 5.620 6.106 ( 1.298 0.345 -5.108) 5.282 6.106 ( 3.203 4.155 0.607) 5.282 6.291 ( -2.127 -3.100 -1.766) 4.153 6.291 ( -0.180 0.793 4.073) 4.153 7.788 ( 7.708 7.708 -7.708) 13.350 7.950 ( 3.324 1.673 -9.930) 10.604 7.950 ( 6.627 8.278 -0.022) 10.604 8.154 ( 3.214 2.282 -6.939) 7.981 8.154 ( 5.077 6.008 -1.351) 7.981 8.184 ( -0.449 -0.449 0.449) 0.777 8.442 ( -2.509 -3.423 -1.147) 4.397 8.442 ( -0.681 0.233 4.337) 4.397 8.515 ( 6.619 6.619 -6.619) 11.464 8.735 ( 6.908 5.841 -11.176) 14.378 8.735 ( 9.042 10.109 -4.773) 14.378 8.903 ( 4.639 4.639 -4.639) 8.035 8.936 ( 1.576 1.239 -2.923) 3.544 8.936 ( 2.249 2.586 -0.902) 3.544 8.961 ( 7.679 7.679 -7.679) 13.300 9.118 ( -3.234 -3.646 1.584) 5.125 9.118 ( -2.409 -1.997 4.059) 5.125 9.400 ( 1.995 0.482 -8.050) 8.308 9.400 ( 5.023 6.536 1.032) 8.308 9.493 ( -4.696 -4.696 4.696) 8.134 9.614 ( -6.225 -6.509 5.087) 10.344 9.614 ( -5.656 -5.372 6.794) 10.344 9.631 ( -6.503 -6.503 6.503) 11.264 9.867 ( 0.000 -1.042 -4.171) 4.300 9.867 ( 2.086 3.129 2.085) 4.300 9.924 ( -2.604 -2.604 2.604) 4.510 9.985 ( -11.309 -11.309 11.309) 19.588 10.161 ( -0.129 -0.659 -1.989) 2.099 10.161 ( 0.930 1.459 1.188) 2.099 10.266 ( -6.309 -6.309 6.309) 10.928 10.384 ( -3.414 -4.279 -0.048) 5.475 10.384 ( -1.683 -0.818 5.145) 5.475 10.685 ( 2.207 1.839 -3.679) 4.668 10.685 ( 2.943 3.311 -1.471) 4.668 10.691 ( 0.804 0.804 -0.804) 1.392 10.737 ( 3.489 3.489 -3.489) 6.043 10.798 ( -1.485 -1.485 1.485) 2.571 10.811 ( -0.070 -0.648 -2.242) 2.335 10.811 ( 1.086 1.664 1.226) 2.335 10.916 ( -3.020 -3.296 1.914) 4.863 10.916 ( -2.467 -2.191 3.572) 4.863 10.986 ( -1.424 -1.424 1.424) 2.467 11.203 ( -5.265 -5.854 2.909) 8.394 11.203 ( -4.087 -3.498 6.443) 8.394 11.816 ( 5.764 5.764 -5.764) 9.984 11.891 ( 1.903 1.903 -1.903) 3.295 12.226 ( -4.642 -4.830 3.889) 7.746 12.226 ( -4.265 -4.077 5.019) 7.746 12.505 ( 1.548 1.007 -3.712) 4.146 12.505 ( 2.630 3.171 -0.466) 4.146 12.622 ( -1.095 -1.606 -0.951) 2.164 12.622 ( -0.072 0.440 2.118) 2.164 12.644 ( 3.430 3.430 -3.430) 5.941 12.734 ( 0.512 0.512 -0.512) 0.886 12.783 ( -1.696 -2.139 -0.076) 2.730 12.783 ( -0.810 -0.367 2.582) 2.730 14.511 ( 0.438 -0.668 -4.864) 4.929 14.511 ( 2.651 3.757 1.774) 4.929 14.606 ( 1.363 1.363 -1.363) 2.361 14.995 ( -6.927 -6.927 6.927) 11.998 15.388 ( 1.150 1.150 -1.150) 1.991 15.470 ( -0.260 -1.674 -5.395) 5.655 15.470 ( 2.567 3.981 3.087) 5.655 15.660 ( -2.054 -2.054 2.054) 3.558 15.829 ( 2.803 2.653 -3.401) 5.144 15.829 ( 3.102 3.251 -2.504) 5.144 16.014 ( -1.661 -1.917 0.634) 2.614 16.014 ( -1.147 -0.890 2.174) 2.614 16.122 ( 5.136 5.136 -5.136) 8.896 16.423 ( -4.302 -6.004 -2.506) 7.799 16.423 ( -0.898 0.804 7.706) 7.799 16.617 ( -4.114 -4.114 4.114) 7.126 ======================= Grid point 50 (9/18) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 12.874 12.874 12.874) 22.299 1.491 ( 12.874 12.874 12.874) 22.299 2.031 ( -4.837 -4.837 -4.837) 8.378 2.174 ( -4.894 -4.894 -4.894) 8.476 2.174 ( -4.894 -4.894 -4.894) 8.476 2.213 ( -7.238 -7.238 -7.238) 12.536 2.430 ( -11.627 -11.627 -11.627) 20.139 2.430 ( -11.627 -11.627 -11.627) 20.139 2.697 ( 16.579 16.579 16.579) 28.716 2.847 ( 8.767 8.767 8.767) 15.184 2.920 ( 1.557 1.557 1.557) 2.697 2.920 ( 1.557 1.557 1.557) 2.697 3.082 ( -0.987 -0.987 -0.987) 1.709 3.179 ( 3.166 3.166 3.166) 5.483 3.179 ( 3.166 3.166 3.166) 5.483 3.332 ( 4.747 4.747 4.747) 8.221 3.332 ( 4.747 4.747 4.747) 8.221 3.429 ( 0.528 0.528 0.528) 0.914 3.443 ( 6.715 6.715 6.715) 11.632 3.561 ( -1.005 -1.005 -1.005) 1.741 3.561 ( -1.005 -1.005 -1.005) 1.741 3.651 ( -1.550 -1.550 -1.550) 2.685 3.759 ( -3.331 -3.331 -3.331) 5.770 3.786 ( -2.139 -2.139 -2.139) 3.704 3.786 ( -2.139 -2.139 -2.139) 3.704 4.014 ( 3.131 3.131 3.131) 5.423 4.050 ( 0.012 0.012 0.012) 0.021 4.050 ( 0.012 0.012 0.012) 0.021 4.305 ( 1.623 1.623 1.623) 2.812 4.305 ( 1.623 1.623 1.623) 2.812 4.425 ( -4.718 -4.718 -4.718) 8.172 4.458 ( -3.642 -3.642 -3.642) 6.308 4.458 ( -3.642 -3.642 -3.642) 6.308 4.647 ( -8.425 -8.425 -8.425) 14.592 4.697 ( -7.426 -7.426 -7.426) 12.863 4.697 ( -7.426 -7.426 -7.426) 12.863 5.456 ( 3.510 3.510 3.510) 6.079 5.579 ( 2.363 2.363 2.363) 4.092 5.630 ( 2.563 2.563 2.563) 4.440 5.630 ( 2.563 2.563 2.563) 4.440 5.798 ( 3.660 3.660 3.660) 6.339 5.798 ( 3.660 3.660 3.660) 6.339 5.892 ( 3.243 3.243 3.243) 5.618 6.094 ( 3.915 3.915 3.915) 6.780 6.094 ( 3.915 3.915 3.915) 6.780 6.237 ( -7.829 -7.829 -7.829) 13.561 6.325 ( -4.075 -4.075 -4.075) 7.058 6.325 ( -4.075 -4.075 -4.075) 7.058 7.865 ( 4.246 4.246 4.246) 7.355 7.865 ( 4.246 4.246 4.246) 7.355 8.103 ( -1.493 -1.493 -1.493) 2.586 8.269 ( -0.570 -0.570 -0.570) 0.988 8.269 ( -0.570 -0.570 -0.570) 0.988 8.314 ( -4.621 -4.621 -4.621) 8.004 8.433 ( -4.623 -4.623 -4.623) 8.007 8.433 ( -4.623 -4.623 -4.623) 8.007 8.562 ( 6.796 6.796 6.796) 11.771 8.794 ( 2.113 2.113 2.113) 3.659 8.794 ( 2.113 2.113 2.113) 3.659 8.806 ( 8.154 8.154 8.154) 14.122 8.930 ( 3.326 3.326 3.326) 5.761 8.930 ( 3.326 3.326 3.326) 5.761 9.166 ( 1.973 1.973 1.973) 3.418 9.166 ( 1.973 1.973 1.973) 3.418 9.197 ( -4.329 -4.329 -4.329) 7.498 9.259 ( 0.975 0.975 0.975) 1.689 9.428 ( 6.626 6.626 6.626) 11.477 9.464 ( -1.168 -1.168 -1.168) 2.024 9.464 ( -1.168 -1.168 -1.168) 2.024 9.508 ( -1.724 -1.724 -1.724) 2.986 9.508 ( -1.724 -1.724 -1.724) 2.986 9.796 ( -6.766 -6.766 -6.766) 11.719 9.887 ( -2.632 -2.632 -2.632) 4.559 9.943 ( 3.441 3.441 3.441) 5.960 9.943 ( 3.441 3.441 3.441) 5.960 10.142 ( -7.371 -7.371 -7.371) 12.767 10.195 ( -0.267 -0.267 -0.267) 0.462 10.195 ( -0.267 -0.267 -0.267) 0.462 10.411 ( -4.130 -4.130 -4.130) 7.154 10.411 ( -4.130 -4.130 -4.130) 7.154 10.559 ( 4.622 4.622 4.622) 8.005 10.559 ( 4.622 4.622 4.622) 8.005 10.702 ( 2.113 2.113 2.113) 3.659 10.793 ( 0.721 0.721 0.721) 1.249 10.793 ( 0.721 0.721 0.721) 1.249 10.856 ( -0.603 -0.603 -0.603) 1.044 10.856 ( -0.603 -0.603 -0.603) 1.044 10.943 ( 0.094 0.094 0.094) 0.162 10.979 ( -1.147 -1.147 -1.147) 1.987 10.979 ( -1.147 -1.147 -1.147) 1.987 11.145 ( -4.959 -4.959 -4.959) 8.589 11.206 ( -7.812 -7.812 -7.812) 13.531 11.913 ( 1.387 1.387 1.387) 2.402 11.913 ( 1.387 1.387 1.387) 2.402 12.135 ( -1.664 -1.664 -1.664) 2.883 12.209 ( -3.373 -3.373 -3.373) 5.843 12.487 ( 3.249 3.249 3.249) 5.628 12.487 ( 3.249 3.249 3.249) 5.628 12.612 ( -0.210 -0.210 -0.210) 0.363 12.612 ( -0.210 -0.210 -0.210) 0.363 12.719 ( 0.913 0.913 0.913) 1.581 12.748 ( -0.194 -0.194 -0.194) 0.335 12.781 ( -1.776 -1.776 -1.776) 3.077 12.781 ( -1.776 -1.776 -1.776) 3.077 14.292 ( 7.191 7.191 7.191) 12.455 14.664 ( -0.775 -0.775 -0.775) 1.342 14.787 ( -1.902 -1.902 -1.902) 3.294 14.787 ( -1.902 -1.902 -1.902) 3.294 15.267 ( 6.381 6.381 6.381) 11.051 15.484 ( 1.268 1.268 1.268) 2.196 15.484 ( 1.268 1.268 1.268) 2.196 15.646 ( -1.459 -1.459 -1.459) 2.528 15.915 ( 0.178 0.178 0.178) 0.309 15.915 ( 0.178 0.178 0.178) 0.309 15.975 ( -1.531 -1.531 -1.531) 2.652 15.975 ( -1.531 -1.531 -1.531) 2.652 16.199 ( 1.677 1.677 1.677) 2.905 16.364 ( 0.553 0.553 0.553) 0.957 16.364 ( 0.553 0.553 0.553) 0.957 16.629 ( -4.755 -4.755 -4.755) 8.235 ======================= Grid point 51 (10/18) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 5.131 -4.427 -8.893) 11.181 1.823 ( 5.131 4.427 8.893) 11.181 1.898 ( 1.865 -8.882 -11.103) 14.340 1.898 ( 1.865 8.882 11.103) 14.340 2.104 ( -9.884 -4.975 -3.131) 11.500 2.104 ( -9.884 4.975 3.131) 11.500 2.211 ( -12.589 -3.375 -3.934) 13.614 2.211 ( -12.589 3.375 3.934) 13.614 2.893 ( 4.870 -1.986 -2.798) 5.958 2.893 ( 4.870 1.986 2.798) 5.958 3.001 ( -1.422 -2.591 -3.399) 4.505 3.001 ( -1.422 2.591 3.399) 4.505 3.204 ( 7.920 1.332 -6.705) 10.462 3.204 ( 7.920 -1.332 6.705) 10.462 3.328 ( 5.442 -4.948 -5.637) 9.267 3.328 ( 5.442 4.948 5.637) 9.267 3.444 ( -0.653 -0.711 -4.377) 4.483 3.444 ( -0.653 0.711 4.377) 4.483 3.527 ( -2.481 -1.792 -0.610) 3.120 3.527 ( -2.481 1.792 0.610) 3.120 3.586 ( 6.312 -2.486 -3.711) 7.732 3.586 ( 6.312 2.486 3.711) 7.732 3.778 ( -1.623 3.469 -6.931) 7.919 3.778 ( -1.623 -3.469 6.931) 7.919 3.889 ( 12.601 -13.373 -12.632) 22.298 3.889 ( 12.601 13.373 12.632) 22.298 4.033 ( 7.374 3.709 -9.474) 12.566 4.033 ( 7.374 -3.709 9.474) 12.566 4.246 ( 0.661 2.130 -10.319) 10.557 4.246 ( 0.661 -2.130 10.319) 10.557 4.355 ( 0.317 4.929 -6.188) 7.917 4.355 ( 0.317 -4.929 6.188) 7.917 4.502 ( -17.325 9.803 -16.489) 25.849 4.502 ( -17.325 -9.803 16.489) 25.849 4.602 ( -15.414 -0.620 -5.144) 16.262 4.602 ( -15.414 0.620 5.144) 16.262 5.552 ( 7.241 -1.512 -3.868) 8.347 5.552 ( 7.241 1.512 3.868) 8.347 5.681 ( -2.074 2.659 -6.404) 7.237 5.681 ( -2.074 -2.659 6.404) 7.237 5.880 ( 3.923 1.257 -2.562) 4.851 5.880 ( 3.923 -1.257 2.562) 4.851 6.000 ( -3.489 -5.898 -5.938) 9.068 6.000 ( -3.489 5.898 5.938) 9.068 6.157 ( 3.557 -2.298 -2.560) 4.948 6.157 ( 3.557 2.298 2.560) 4.948 6.258 ( -1.970 -2.108 -2.024) 3.524 6.258 ( -1.970 2.108 2.024) 3.524 7.970 ( 9.904 -6.197 -2.171) 11.883 7.970 ( 9.904 6.197 2.171) 11.883 8.098 ( 3.158 -8.546 -4.240) 10.049 8.098 ( 3.158 8.546 4.240) 10.049 8.297 ( -5.506 -0.010 -4.304) 6.989 8.297 ( -5.506 0.010 4.304) 6.989 8.340 ( -5.476 -0.957 -3.882) 6.781 8.340 ( -5.476 0.957 3.882) 6.781 8.742 ( 11.496 -1.892 -6.284) 13.238 8.742 ( 11.496 1.892 6.284) 13.238 8.950 ( 9.056 -0.258 -3.826) 9.835 8.950 ( 9.056 0.258 3.826) 9.835 8.980 ( 6.792 -3.980 -7.968) 11.201 8.980 ( 6.792 3.980 7.968) 11.201 9.148 ( -1.478 -7.529 -6.225) 9.880 9.148 ( -1.478 7.529 6.225) 9.880 9.247 ( -1.973 5.927 -9.255) 11.166 9.247 ( -1.973 -5.927 9.255) 11.166 9.386 ( -6.443 -0.814 -1.419) 6.648 9.386 ( -6.443 0.814 1.419) 6.648 9.517 ( -1.624 -6.694 -5.018) 8.522 9.517 ( -1.624 6.694 5.018) 8.522 9.610 ( -6.075 6.986 -9.856) 13.522 9.610 ( -6.075 -6.986 9.856) 13.522 9.859 ( 2.664 -3.110 -3.705) 5.523 9.859 ( 2.664 3.110 3.705) 5.523 10.055 ( -8.752 2.986 -4.818) 10.427 10.055 ( -8.752 -2.986 4.818) 10.427 10.194 ( 1.887 -0.762 -2.686) 3.370 10.194 ( 1.887 0.762 2.686) 3.370 10.330 ( -4.575 -1.995 -0.791) 5.054 10.330 ( -4.575 1.995 0.791) 5.054 10.712 ( 8.244 -2.619 -1.414) 8.765 10.712 ( 8.244 2.619 1.414) 8.765 10.752 ( 5.882 -3.058 -1.922) 6.902 10.752 ( 5.882 3.058 1.922) 6.902 10.795 ( 1.865 0.753 -2.903) 3.532 10.795 ( 1.865 -0.753 2.903) 3.532 10.895 ( -4.206 -3.299 -2.703) 5.990 10.895 ( -4.206 3.299 2.703) 5.990 10.931 ( -3.153 3.463 -4.336) 6.382 10.931 ( -3.153 -3.463 4.336) 6.382 11.079 ( -10.543 -0.907 -1.214) 10.651 11.079 ( -10.543 0.907 1.214) 10.651 11.937 ( 5.475 -0.469 -0.240) 5.500 11.937 ( 5.475 0.469 0.240) 5.500 12.128 ( -7.064 -1.355 -1.390) 7.326 12.128 ( -7.064 1.355 1.390) 7.326 12.547 ( 3.206 -1.228 -0.328) 3.449 12.547 ( 3.206 1.228 0.328) 3.449 12.605 ( 0.204 -0.268 -1.566) 1.602 12.605 ( 0.204 0.268 1.566) 1.602 12.730 ( 0.754 1.437 -1.949) 2.536 12.730 ( 0.754 -1.437 1.949) 2.536 12.757 ( -1.208 -1.178 -0.057) 1.689 12.757 ( -1.208 1.178 0.057) 1.689 14.522 ( 7.451 -7.390 -7.294) 12.780 14.522 ( 7.451 7.390 7.294) 12.780 14.767 ( -7.431 5.940 -7.183) 11.920 14.767 ( -7.431 -5.940 7.183) 11.920 15.430 ( 6.135 -3.590 -3.910) 8.112 15.430 ( 6.135 3.590 3.910) 8.112 15.577 ( -2.984 -1.883 -3.621) 5.056 15.577 ( -2.984 1.883 3.621) 5.056 15.899 ( 1.505 -0.792 -0.440) 1.757 15.899 ( 1.505 0.792 0.440) 1.757 15.965 ( -2.364 -0.240 -1.081) 2.610 15.965 ( -2.364 0.240 1.081) 2.610 16.279 ( 5.527 -1.470 -4.740) 7.428 16.279 ( 5.527 1.470 4.740) 7.428 16.482 ( -6.752 -3.871 -5.097) 9.303 16.482 ( -6.752 3.871 5.097) 9.303 ======================= Grid point 55 (11/18) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 28.301 -0.000 -0.000) 28.301 0.890 ( 28.816 -0.000 -0.000) 28.816 1.654 ( 52.910 -0.000 -0.000) 52.910 2.292 ( -1.448 0.000 0.000) 1.448 2.443 ( -1.234 0.000 0.000) 1.234 2.476 ( -1.784 0.000 0.000) 1.784 2.558 ( 2.610 -0.000 -0.000) 2.610 2.571 ( -4.960 0.000 0.000) 4.960 2.804 ( -5.402 0.000 0.000) 5.402 2.819 ( 1.809 -0.000 -0.000) 1.809 2.823 ( -2.122 0.000 0.000) 2.122 2.863 ( -4.974 0.000 0.000) 4.974 2.968 ( -19.014 0.000 0.000) 19.014 3.090 ( 9.444 -0.000 -0.000) 9.444 3.098 ( -6.586 0.000 0.000) 6.586 3.232 ( 8.630 -0.000 -0.000) 8.630 3.249 ( -8.768 0.000 0.000) 8.768 3.274 ( 17.799 -0.000 -0.000) 17.799 3.343 ( -14.206 0.000 0.000) 14.206 3.581 ( -5.912 0.000 0.000) 5.912 3.627 ( -8.230 0.000 0.000) 8.230 3.745 ( 1.764 -0.000 -0.000) 1.764 3.801 ( -17.207 0.000 0.000) 17.207 3.828 ( -7.125 0.000 0.000) 7.125 3.852 ( -8.557 0.000 0.000) 8.557 3.901 ( -13.646 0.000 0.000) 13.646 4.088 ( -2.558 0.000 0.000) 2.558 4.100 ( -0.259 0.000 0.000) 0.259 4.121 ( 6.630 -0.000 -0.000) 6.630 4.418 ( 7.436 -0.000 -0.000) 7.436 4.548 ( 9.535 -0.000 -0.000) 9.535 4.660 ( 11.106 -0.000 -0.000) 11.106 4.731 ( 13.837 -0.000 -0.000) 13.837 4.924 ( -11.523 0.000 0.000) 11.523 5.023 ( -12.791 0.000 0.000) 12.791 5.100 ( -12.072 0.000 0.000) 12.072 5.102 ( -8.695 0.000 0.000) 8.695 5.391 ( -2.040 0.000 0.000) 2.040 5.502 ( 5.559 -0.000 -0.000) 5.559 5.545 ( -0.234 0.000 0.000) 0.234 5.676 ( 6.482 -0.000 -0.000) 6.482 5.709 ( 10.468 -0.000 -0.000) 10.468 5.746 ( 7.218 -0.000 -0.000) 7.218 5.801 ( 14.685 -0.000 -0.000) 14.685 5.914 ( 13.158 -0.000 -0.000) 13.158 6.420 ( -15.531 0.000 0.000) 15.531 6.538 ( -8.157 0.000 0.000) 8.157 6.568 ( -6.011 0.000 0.000) 6.011 7.621 ( -3.441 0.000 0.000) 3.441 7.627 ( -4.724 0.000 0.000) 4.724 8.190 ( -6.565 0.000 0.000) 6.565 8.303 ( -1.954 0.000 0.000) 1.954 8.390 ( -3.357 0.000 0.000) 3.357 8.396 ( -13.391 0.000 0.000) 13.391 8.471 ( -12.327 0.000 0.000) 12.327 8.505 ( -3.685 0.000 0.000) 3.685 8.554 ( -2.549 0.000 0.000) 2.549 8.586 ( -18.103 0.000 0.000) 18.103 8.697 ( 3.885 -0.000 -0.000) 3.885 8.798 ( -1.432 0.000 0.000) 1.432 8.847 ( 7.335 -0.000 -0.000) 7.335 8.953 ( -4.111 0.000 0.000) 4.111 8.980 ( 4.989 -0.000 -0.000) 4.989 9.076 ( -1.277 0.000 0.000) 1.277 9.154 ( -8.622 0.000 0.000) 8.622 9.205 ( 17.112 -0.000 -0.000) 17.112 9.329 ( 10.118 -0.000 -0.000) 10.118 9.365 ( -1.114 0.000 0.000) 1.114 9.412 ( -1.635 0.000 0.000) 1.635 9.629 ( 16.661 -0.000 -0.000) 16.661 9.630 ( 0.512 -0.000 -0.000) 0.512 9.713 ( 2.454 -0.000 -0.000) 2.454 9.795 ( -0.703 0.000 0.000) 0.703 9.908 ( 8.996 -0.000 -0.000) 8.996 10.059 ( 9.695 -0.000 -0.000) 9.695 10.116 ( 9.071 -0.000 -0.000) 9.071 10.200 ( 12.499 -0.000 -0.000) 12.499 10.388 ( -13.252 0.000 0.000) 13.252 10.483 ( -7.540 0.000 0.000) 7.540 10.564 ( 0.722 -0.000 -0.000) 0.722 10.619 ( 0.104 -0.000 -0.000) 0.104 10.706 ( -3.592 0.000 0.000) 3.592 10.732 ( -7.864 0.000 0.000) 7.864 10.748 ( 1.107 -0.000 -0.000) 1.107 10.752 ( -1.151 0.000 0.000) 1.151 10.782 ( -4.645 0.000 0.000) 4.645 10.860 ( 3.685 -0.000 -0.000) 3.685 10.874 ( 1.791 -0.000 -0.000) 1.791 10.955 ( 1.801 -0.000 -0.000) 1.801 10.957 ( 6.013 -0.000 -0.000) 6.013 11.323 ( -5.280 0.000 0.000) 5.280 11.662 ( -8.774 0.000 0.000) 8.774 11.781 ( -6.699 0.000 0.000) 6.699 11.850 ( -1.284 0.000 0.000) 1.284 12.227 ( 2.823 -0.000 -0.000) 2.823 12.304 ( 4.300 -0.000 -0.000) 4.300 12.310 ( 3.061 -0.000 -0.000) 3.061 12.375 ( 7.978 -0.000 -0.000) 7.978 12.567 ( -5.268 0.000 0.000) 5.268 12.672 ( -0.077 0.000 0.000) 0.077 12.693 ( 1.205 -0.000 -0.000) 1.205 12.790 ( -2.663 0.000 0.000) 2.663 12.791 ( -5.837 0.000 0.000) 5.837 12.895 ( 1.175 -0.000 -0.000) 1.175 14.064 ( 9.790 -0.000 -0.000) 9.790 14.722 ( -4.676 0.000 0.000) 4.676 14.728 ( -5.119 0.000 0.000) 5.119 14.957 ( 8.625 -0.000 -0.000) 8.625 14.963 ( 8.767 -0.000 -0.000) 8.767 15.511 ( 4.514 -0.000 -0.000) 4.514 15.512 ( 2.636 -0.000 -0.000) 2.636 15.633 ( -2.198 0.000 0.000) 2.198 15.810 ( -3.359 0.000 0.000) 3.359 15.899 ( 2.862 -0.000 -0.000) 2.862 15.988 ( -7.713 0.000 0.000) 7.713 16.140 ( -1.292 0.000 0.000) 1.292 16.157 ( -6.239 0.000 0.000) 6.239 16.318 ( 4.743 -0.000 -0.000) 4.743 16.405 ( 6.493 -0.000 -0.000) 6.493 16.751 ( -1.690 0.000 0.000) 1.690 ======================= Grid point 62 (12/18) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 23.987 -9.136 -0.000) 25.668 1.400 ( 25.881 -10.812 -0.000) 28.049 2.178 ( -2.619 13.055 0.000) 13.316 2.319 ( -2.906 3.112 0.000) 4.258 2.403 ( 9.944 8.306 -0.000) 12.957 2.428 ( 1.086 0.553 -0.000) 1.218 2.551 ( 12.680 -0.985 -0.000) 12.719 2.614 ( -1.619 0.467 0.000) 1.685 2.626 ( -4.809 -7.149 0.000) 8.616 2.689 ( -10.113 -1.036 0.000) 10.166 2.772 ( -5.555 1.575 0.000) 5.774 2.873 ( 1.161 -2.706 -0.000) 2.945 2.947 ( -0.390 -12.354 -0.000) 12.360 2.970 ( -5.437 -1.888 0.000) 5.756 3.055 ( -8.342 0.264 0.000) 8.346 3.139 ( -11.932 0.210 0.000) 11.934 3.250 ( 8.465 -1.009 -0.000) 8.525 3.384 ( -1.844 5.838 0.000) 6.123 3.432 ( 5.358 0.205 -0.000) 5.362 3.562 ( 0.338 -0.798 -0.000) 0.867 3.572 ( 14.348 -3.525 -0.000) 14.775 3.620 ( -7.953 -5.898 0.000) 9.902 3.663 ( -12.715 -0.685 0.000) 12.733 3.718 ( -10.403 -5.298 0.000) 11.674 3.772 ( -3.373 0.908 0.000) 3.493 3.780 ( -14.146 -9.859 0.000) 17.243 4.002 ( 1.025 9.025 0.000) 9.083 4.104 ( 4.803 5.378 -0.000) 7.211 4.327 ( -9.987 22.722 0.000) 24.820 4.348 ( 8.608 -8.752 -0.000) 12.275 4.526 ( 8.216 14.394 -0.000) 16.574 4.645 ( 4.270 7.856 -0.000) 8.941 4.766 ( 12.075 10.422 -0.000) 15.951 4.877 ( -11.098 -5.803 0.000) 12.523 4.912 ( 1.769 -5.172 -0.000) 5.466 5.088 ( -0.504 -11.769 -0.000) 11.780 5.101 ( -4.488 0.843 0.000) 4.567 5.361 ( -2.182 -5.514 0.000) 5.930 5.481 ( -3.200 1.945 0.000) 3.745 5.644 ( 4.043 -6.354 -0.000) 7.531 5.797 ( 6.789 4.149 -0.000) 7.956 5.816 ( 6.705 -4.739 -0.000) 8.211 5.885 ( 7.090 -3.394 -0.000) 7.860 6.009 ( -0.236 -2.802 -0.000) 2.812 6.086 ( 8.742 0.977 -0.000) 8.797 6.158 ( -11.455 0.666 0.000) 11.475 6.369 ( -10.836 2.625 0.000) 11.149 6.432 ( -5.591 4.490 0.000) 7.171 7.618 ( 0.206 -3.988 -0.000) 3.993 7.639 ( -7.386 -9.601 0.000) 12.113 8.103 ( -9.347 -6.094 0.000) 11.158 8.128 ( -6.569 7.108 0.000) 9.678 8.158 ( -14.693 1.234 0.000) 14.744 8.303 ( -14.629 -4.474 0.000) 15.297 8.371 ( -8.489 -1.268 0.000) 8.583 8.451 ( 1.093 1.533 -0.000) 1.883 8.453 ( -1.130 -9.334 -0.000) 9.402 8.556 ( -2.459 -2.205 0.000) 3.303 8.700 ( -2.232 6.417 0.000) 6.794 8.710 ( 0.697 3.945 0.000) 4.006 8.943 ( -4.842 -5.156 0.000) 7.073 8.961 ( -3.851 -1.533 0.000) 4.145 9.040 ( -2.444 -8.033 0.000) 8.397 9.080 ( -1.662 0.068 0.000) 1.663 9.105 ( 5.294 -5.777 -0.000) 7.836 9.203 ( 5.674 8.339 -0.000) 10.087 9.364 ( -6.223 -2.358 0.000) 6.655 9.483 ( -0.815 -1.521 0.000) 1.726 9.543 ( 13.209 -1.487 -0.000) 13.292 9.686 ( 4.376 -4.299 -0.000) 6.134 9.730 ( 7.460 5.751 -0.000) 9.420 9.808 ( 4.651 -0.576 -0.000) 4.686 9.850 ( 8.351 -0.411 -0.000) 8.361 10.108 ( 6.042 -0.751 -0.000) 6.088 10.163 ( -6.280 4.654 0.000) 7.817 10.165 ( 4.500 2.507 -0.000) 5.151 10.252 ( 10.196 1.531 -0.000) 10.311 10.299 ( 0.197 6.807 0.000) 6.810 10.395 ( -3.675 -1.176 0.000) 3.859 10.461 ( 1.053 5.232 -0.000) 5.337 10.560 ( -1.296 4.467 0.000) 4.652 10.659 ( 6.127 -1.336 -0.000) 6.271 10.702 ( -5.069 0.381 0.000) 5.083 10.717 ( 2.430 -1.673 -0.000) 2.951 10.753 ( 1.071 3.088 -0.000) 3.268 10.795 ( -8.714 -8.939 0.000) 12.484 10.877 ( 3.907 6.259 -0.000) 7.378 10.950 ( 4.870 -0.804 -0.000) 4.936 10.993 ( 0.346 -0.514 -0.000) 0.619 11.043 ( 5.368 0.892 -0.000) 5.441 11.245 ( -1.867 -0.074 0.000) 1.868 11.459 ( -6.872 7.426 0.000) 10.118 11.733 ( -8.065 -5.829 0.000) 9.951 11.825 ( 0.413 1.029 -0.000) 1.109 12.284 ( 3.388 -0.573 -0.000) 3.436 12.339 ( 2.072 1.488 -0.000) 2.551 12.381 ( 2.040 -3.665 -0.000) 4.195 12.494 ( -4.314 -0.427 0.000) 4.335 12.500 ( 8.304 1.034 -0.000) 8.368 12.653 ( 0.711 2.052 -0.000) 2.172 12.673 ( -7.127 0.778 0.000) 7.169 12.737 ( 2.337 -1.560 -0.000) 2.810 12.761 ( -3.256 -1.178 0.000) 3.462 12.882 ( 0.433 3.349 0.000) 3.377 14.247 ( 10.416 -3.048 -0.000) 10.852 14.596 ( -4.834 5.756 0.000) 7.516 14.675 ( -5.100 -3.715 0.000) 6.309 15.093 ( 7.287 0.734 -0.000) 7.324 15.144 ( 9.223 -4.488 -0.000) 10.257 15.472 ( 1.230 8.145 0.000) 8.237 15.544 ( -0.198 -1.625 -0.000) 1.637 15.647 ( 0.995 -1.933 -0.000) 2.174 15.780 ( -4.204 -3.375 0.000) 5.391 15.871 ( -7.738 -0.522 0.000) 7.755 15.947 ( 1.977 -0.466 -0.000) 2.031 16.071 ( -5.658 -2.146 0.000) 6.052 16.100 ( -1.644 1.659 0.000) 2.336 16.376 ( 6.413 4.734 -0.000) 7.971 16.523 ( 7.431 -1.689 -0.000) 7.621 16.707 ( -2.024 2.565 0.000) 3.268 ======================= Grid point 63 (13/18) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 25.431 -0.000 10.846) 27.647 1.388 ( 24.130 -0.000 8.609) 25.620 2.176 ( -2.970 -0.000 -11.702) 12.073 2.368 ( 11.053 -0.000 -2.451) 11.322 2.394 ( -1.756 -0.000 -6.357) 6.595 2.471 ( 1.676 0.000 1.901) 2.535 2.490 ( -0.602 -0.000 -4.479) 4.519 2.601 ( 14.263 -0.000 2.544) 14.488 2.615 ( -7.200 0.000 2.449) 7.605 2.678 ( -14.479 0.000 -2.540) 14.700 2.761 ( -3.318 0.000 2.156) 3.957 2.828 ( 0.017 0.000 3.423) 3.423 2.965 ( -3.642 0.000 5.501) 6.597 2.973 ( -3.233 0.000 4.702) 5.707 3.115 ( -5.936 0.000 5.019) 7.773 3.173 ( -13.331 0.000 0.249) 13.334 3.226 ( 6.153 -0.000 0.228) 6.158 3.414 ( 12.790 -0.000 -1.887) 12.928 3.445 ( -10.906 0.000 0.597) 10.922 3.516 ( 8.347 -0.000 -3.006) 8.872 3.565 ( 6.694 -0.000 2.890) 7.291 3.598 ( -4.614 0.000 3.004) 5.506 3.669 ( -9.451 0.000 1.179) 9.524 3.744 ( -12.197 0.000 5.108) 13.223 3.754 ( -11.544 0.000 7.912) 13.995 3.762 ( -6.389 0.000 1.325) 6.525 4.031 ( 1.136 -0.000 -6.024) 6.130 4.140 ( 4.442 -0.000 -5.614) 7.159 4.177 ( 1.818 -0.000 -11.154) 11.301 4.494 ( -6.001 -0.000 -20.545) 21.404 4.528 ( 10.508 -0.000 3.233) 10.994 4.704 ( 9.654 -0.000 -3.307) 10.205 4.704 ( 1.153 -0.000 -9.374) 9.445 4.828 ( -5.149 0.000 1.114) 5.269 4.839 ( 2.935 -0.000 -1.296) 3.209 5.136 ( 0.957 0.000 9.555) 9.602 5.191 ( -5.914 0.000 14.312) 15.486 5.312 ( -5.162 -0.000 -5.928) 7.860 5.473 ( -0.905 0.000 3.586) 3.698 5.660 ( 5.248 -0.000 3.462) 6.287 5.745 ( 4.911 -0.000 -1.526) 5.143 5.852 ( 9.348 -0.000 -1.020) 9.403 5.868 ( 2.811 0.000 4.920) 5.666 6.034 ( 5.415 0.000 5.819) 7.949 6.091 ( 8.803 -0.000 -0.610) 8.824 6.155 ( -14.885 0.000 -0.985) 14.918 6.350 ( -10.204 0.000 -5.153) 11.432 6.441 ( -6.256 0.000 -3.245) 7.048 7.579 ( -3.629 0.000 3.268) 4.884 7.682 ( -2.588 0.000 11.164) 11.461 8.074 ( -9.394 0.000 2.266) 9.663 8.099 ( -12.686 0.000 -7.301) 14.637 8.270 ( -13.249 0.000 3.842) 13.794 8.273 ( -15.076 0.000 5.787) 16.149 8.361 ( -1.920 0.000 -0.966) 2.149 8.375 ( -1.919 0.000 1.722) 2.578 8.489 ( 1.614 -0.000 -0.257) 1.635 8.539 ( -2.173 0.000 2.936) 3.653 8.748 ( -1.779 -0.000 -3.470) 3.899 8.778 ( 1.210 0.000 2.066) 2.394 8.863 ( -4.876 0.000 -2.921) 5.684 8.947 ( -3.357 0.000 7.245) 7.985 8.997 ( -11.730 0.000 2.117) 11.920 9.088 ( 4.945 -0.000 3.700) 6.176 9.185 ( 1.522 -0.000 1.243) 1.964 9.278 ( 4.487 0.000 5.043) 6.750 9.290 ( -0.498 -0.000 -0.570) 0.757 9.480 ( 12.244 -0.000 -2.826) 12.566 9.593 ( -6.314 0.000 6.067) 8.756 9.638 ( 10.602 -0.000 0.885) 10.638 9.689 ( 3.159 -0.000 -7.240) 7.899 9.765 ( 6.010 -0.000 -1.984) 6.329 9.882 ( 8.529 -0.000 -1.514) 8.662 10.080 ( 1.180 -0.000 -3.060) 3.279 10.130 ( -1.001 0.000 -0.871) 1.327 10.222 ( 2.185 -0.000 0.763) 2.315 10.235 ( 10.579 -0.000 -4.763) 11.602 10.318 ( 6.514 -0.000 -4.035) 7.663 10.429 ( -0.902 0.000 4.944) 5.026 10.562 ( 0.941 -0.000 -5.400) 5.481 10.566 ( -6.278 0.000 -2.049) 6.603 10.611 ( -2.922 0.000 -2.474) 3.829 10.646 ( -2.938 0.000 -1.726) 3.407 10.676 ( 3.419 -0.000 -1.360) 3.680 10.766 ( -3.951 0.000 5.019) 6.387 10.790 ( 3.036 -0.000 0.059) 3.037 10.874 ( 3.831 -0.000 -2.650) 4.658 10.921 ( 2.708 -0.000 -2.288) 3.545 11.037 ( 2.254 0.000 2.559) 3.410 11.048 ( 3.865 -0.000 0.160) 3.868 11.235 ( -2.644 0.000 -1.007) 2.830 11.479 ( -5.977 -0.000 -6.723) 8.996 11.694 ( -6.796 0.000 3.624) 7.702 11.863 ( -1.489 0.000 2.049) 2.533 12.277 ( 3.298 -0.000 0.322) 3.314 12.329 ( 2.436 -0.000 -1.964) 3.129 12.370 ( 1.756 -0.000 1.612) 2.383 12.513 ( -3.888 0.000 2.508) 4.626 12.515 ( 8.025 -0.000 0.709) 8.057 12.677 ( 1.411 -0.000 -4.617) 4.828 12.682 ( -7.915 0.000 -0.000) 7.915 12.692 ( -0.151 0.000 2.216) 2.221 12.756 ( -0.400 0.000 -0.027) 0.401 12.887 ( 0.179 -0.000 -2.527) 2.533 14.242 ( 10.208 -0.000 2.485) 10.506 14.592 ( -4.472 0.000 -4.364) 6.248 14.707 ( -6.790 0.000 5.034) 8.452 15.037 ( 9.549 -0.000 -3.778) 10.270 15.173 ( 8.912 -0.000 5.050) 10.244 15.464 ( 0.096 -0.000 -6.629) 6.630 15.599 ( -3.769 0.000 1.111) 3.929 15.601 ( 5.270 -0.000 1.192) 5.403 15.773 ( -3.737 0.000 2.693) 4.606 15.869 ( -7.842 0.000 0.408) 7.853 15.973 ( 2.615 0.000 2.832) 3.855 16.045 ( -4.739 0.000 -1.247) 4.900 16.122 ( -4.568 0.000 1.392) 4.775 16.359 ( 7.888 -0.000 -6.416) 10.168 16.511 ( 6.553 -0.000 0.663) 6.586 16.726 ( -1.594 0.000 -1.050) 1.909 ======================= Grid point 67 (14/18) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 10.774 -0.493 -0.000) 10.785 1.801 ( -2.161 12.370 0.000) 12.558 2.007 ( -5.381 15.419 0.000) 16.331 2.024 ( 19.204 -7.449 -0.000) 20.598 2.309 ( 1.019 -3.483 -0.000) 3.629 2.357 ( -1.363 1.326 0.000) 1.902 2.543 ( -9.227 -2.546 0.000) 9.572 2.548 ( -4.473 -4.374 0.000) 6.256 2.614 ( -5.945 -1.934 0.000) 6.251 2.779 ( 2.007 -2.839 -0.000) 3.477 2.834 ( -2.017 -0.339 0.000) 2.045 2.916 ( -0.682 -0.331 0.000) 0.758 2.943 ( -7.080 -3.447 0.000) 7.874 2.972 ( -0.808 -6.549 -0.000) 6.598 3.055 ( 0.763 -7.237 -0.000) 7.277 3.291 ( -4.335 4.963 0.000) 6.590 3.350 ( 0.533 2.067 -0.000) 2.135 3.403 ( -7.724 -1.392 0.000) 7.848 3.517 ( -3.833 -1.835 0.000) 4.249 3.531 ( 5.831 -9.552 -0.000) 11.191 3.589 ( 10.424 -1.932 -0.000) 10.601 3.605 ( 3.671 4.793 -0.000) 6.037 3.666 ( -2.052 -1.388 0.000) 2.477 3.692 ( -12.481 -13.151 0.000) 18.130 3.703 ( -4.361 -2.072 0.000) 4.828 3.732 ( -6.011 7.641 0.000) 9.722 3.859 ( 0.698 8.360 0.000) 8.389 3.915 ( 9.769 1.105 -0.000) 9.831 4.096 ( 7.245 6.367 -0.000) 9.645 4.432 ( 6.399 11.346 -0.000) 13.027 4.561 ( 7.276 -3.159 -0.000) 7.932 4.683 ( 8.670 6.725 -0.000) 10.972 4.789 ( 5.741 3.739 -0.000) 6.851 4.791 ( -8.246 0.932 0.000) 8.298 4.921 ( -5.048 6.884 0.000) 8.536 5.071 ( 7.363 -8.155 -0.000) 10.987 5.232 ( -0.532 -5.225 -0.000) 5.252 5.293 ( -4.637 4.924 0.000) 6.764 5.628 ( 2.540 -14.660 -0.000) 14.879 5.654 ( -13.673 0.401 0.000) 13.679 5.760 ( -2.254 3.721 0.000) 4.350 5.932 ( -4.158 -4.897 0.000) 6.424 5.971 ( 0.532 0.745 -0.000) 0.916 5.985 ( 4.222 -0.998 -0.000) 4.338 6.124 ( -1.418 -3.577 0.000) 3.848 6.142 ( 2.727 3.432 -0.000) 4.383 6.209 ( -1.622 2.552 0.000) 3.024 6.349 ( 1.506 0.610 -0.000) 1.624 7.619 ( -8.173 -3.923 0.000) 9.065 7.737 ( 0.758 -7.093 -0.000) 7.134 7.952 ( -9.513 -2.250 0.000) 9.775 8.016 ( -4.009 -3.391 0.000) 5.251 8.128 ( -6.532 -12.733 0.000) 14.311 8.203 ( -11.037 -9.755 0.000) 14.730 8.332 ( -1.444 -1.922 0.000) 2.404 8.463 ( -3.959 0.383 0.000) 3.977 8.530 ( -0.297 -1.478 0.000) 1.508 8.534 ( -2.945 0.080 0.000) 2.946 8.682 ( 0.404 -10.474 -0.000) 10.482 8.686 ( -5.248 -6.762 0.000) 8.559 8.808 ( -0.126 4.446 0.000) 4.447 8.995 ( -2.222 4.443 0.000) 4.968 9.047 ( -7.248 -4.366 0.000) 8.462 9.079 ( -1.084 -5.756 -0.000) 5.857 9.188 ( 0.077 3.198 0.000) 3.199 9.251 ( 1.042 -4.753 -0.000) 4.866 9.406 ( -1.894 -9.744 -0.000) 9.927 9.500 ( 2.921 -0.168 -0.000) 2.926 9.671 ( 7.847 5.169 -0.000) 9.397 9.713 ( -12.927 12.375 0.000) 17.896 9.742 ( 6.562 7.352 -0.000) 9.854 9.798 ( 4.504 -5.439 -0.000) 7.062 9.889 ( -1.595 8.558 0.000) 8.705 9.934 ( 11.992 5.052 -0.000) 13.013 10.177 ( 0.256 -1.320 -0.000) 1.345 10.236 ( 8.046 4.465 -0.000) 9.202 10.324 ( 2.463 -1.751 -0.000) 3.022 10.327 ( -2.255 4.760 0.000) 5.267 10.391 ( 5.913 -1.451 -0.000) 6.089 10.472 ( 1.747 -1.163 -0.000) 2.099 10.521 ( 5.746 2.630 -0.000) 6.319 10.616 ( -6.349 0.614 0.000) 6.379 10.666 ( 1.952 8.697 -0.000) 8.913 10.718 ( 2.484 3.036 -0.000) 3.923 10.790 ( -6.199 -4.939 0.000) 7.926 10.828 ( 3.771 6.510 -0.000) 7.524 10.845 ( 7.411 -1.982 -0.000) 7.671 10.933 ( -3.520 2.399 0.000) 4.260 11.019 ( 3.345 -1.101 -0.000) 3.522 11.077 ( 2.124 2.430 -0.000) 3.228 11.285 ( -3.690 4.628 0.000) 5.919 11.314 ( 5.210 -3.664 -0.000) 6.370 11.695 ( -7.564 -5.227 0.000) 9.194 11.844 ( 1.028 -1.384 -0.000) 1.723 12.324 ( 2.454 1.193 -0.000) 2.728 12.325 ( 0.340 2.711 0.000) 2.733 12.412 ( -1.822 0.395 0.000) 1.864 12.503 ( -1.038 -4.252 0.000) 4.376 12.578 ( 5.065 2.926 -0.000) 5.850 12.592 ( -4.763 -4.669 0.000) 6.670 12.639 ( 2.115 2.265 -0.000) 3.099 12.728 ( -2.809 -0.464 0.000) 2.847 12.779 ( 1.081 2.158 -0.000) 2.413 12.843 ( 2.383 1.212 -0.000) 2.674 14.427 ( -3.890 7.875 0.000) 8.784 14.441 ( 7.460 -4.119 -0.000) 8.522 14.679 ( -5.260 -6.861 0.000) 8.645 15.116 ( 4.117 7.341 -0.000) 8.417 15.335 ( 7.548 -3.237 -0.000) 8.213 15.351 ( -2.404 7.010 0.000) 7.411 15.563 ( -1.543 -3.190 0.000) 3.544 15.668 ( 0.932 2.297 -0.000) 2.479 15.788 ( -5.710 -2.394 0.000) 6.191 15.789 ( -3.073 -5.743 0.000) 6.513 15.979 ( 0.354 -2.421 -0.000) 2.447 16.045 ( -2.204 1.907 0.000) 2.914 16.070 ( -1.837 -4.524 0.000) 4.883 16.377 ( 7.289 8.218 -0.000) 10.985 16.618 ( -1.543 5.291 0.000) 5.512 16.652 ( 5.494 -1.682 -0.000) 5.746 ======================= Grid point 69 (15/18) ======================= q-point: (-0.33 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 21.034 -3.203 4.429) 21.732 1.803 ( 21.012 -6.112 3.810) 22.212 2.111 ( -3.229 5.708 -7.447) 9.923 2.186 ( -3.166 9.906 -4.868) 11.482 2.268 ( -8.293 9.622 -4.240) 13.391 2.371 ( -4.650 3.606 -8.425) 10.276 2.399 ( -1.652 0.940 -6.583) 6.852 2.449 ( -6.703 5.117 -3.188) 9.016 2.569 ( -6.522 -7.189 6.785) 11.843 2.777 ( -1.066 -2.939 2.244) 3.848 2.831 ( -3.983 -1.716 2.107) 4.822 2.875 ( -1.596 -2.953 2.032) 3.924 2.969 ( -2.834 -8.656 5.456) 10.617 3.027 ( -6.060 -3.142 10.068) 12.164 3.037 ( -9.234 -3.470 7.020) 12.108 3.266 ( -2.220 -3.797 5.159) 6.779 3.272 ( 13.463 -10.618 2.787) 17.371 3.366 ( 3.756 -4.819 3.201) 6.898 3.461 ( -3.584 0.707 3.318) 4.935 3.529 ( -6.021 -8.494 4.063) 11.176 3.576 ( -4.811 -3.644 4.679) 7.636 3.581 ( -7.131 -4.381 4.176) 9.353 3.630 ( 4.400 3.395 0.327) 5.567 3.655 ( 7.697 3.170 0.185) 8.327 3.735 ( 2.560 3.695 -5.727) 7.280 3.816 ( 11.615 1.470 -3.755) 12.295 3.961 ( 2.506 7.419 -7.087) 10.562 4.152 ( 2.505 5.131 -4.038) 6.994 4.202 ( -8.934 -6.054 -21.601) 24.147 4.229 ( -10.855 23.559 5.190) 26.453 4.538 ( 5.000 1.303 -5.716) 7.705 4.655 ( 10.348 4.388 -2.424) 11.499 4.789 ( 3.962 2.631 0.149) 4.758 4.868 ( 9.528 3.412 -5.266) 11.408 5.001 ( 4.441 1.375 -10.342) 11.339 5.076 ( -3.835 0.483 5.155) 6.443 5.197 ( 1.022 -2.000 12.692) 12.890 5.345 ( -2.542 -14.285 -2.603) 14.741 5.445 ( -4.096 0.683 10.128) 10.946 5.645 ( -10.502 -0.674 -1.658) 10.653 5.820 ( -5.185 -7.097 2.712) 9.198 5.854 ( -0.543 0.990 2.532) 2.773 5.962 ( -0.202 -4.177 7.061) 8.206 5.985 ( 5.560 -0.359 -0.417) 5.587 6.087 ( 1.383 5.325 -5.747) 7.956 6.175 ( -7.910 3.359 -3.759) 9.380 6.251 ( 6.526 -1.913 1.489) 6.961 6.357 ( -2.530 1.529 -1.300) 3.230 7.577 ( -4.975 -6.055 4.590) 9.082 7.711 ( 0.701 -5.627 8.728) 10.408 7.910 ( -13.551 -1.770 -1.308) 13.729 7.998 ( -6.850 -6.231 3.354) 9.849 8.039 ( -9.819 -0.553 5.584) 11.310 8.110 ( -12.752 -4.775 4.150) 14.235 8.360 ( -0.009 -2.260 5.273) 5.737 8.413 ( -1.938 -6.493 -0.209) 6.779 8.474 ( -2.330 0.019 2.144) 3.166 8.545 ( -2.179 -2.799 2.685) 4.449 8.594 ( -6.957 2.365 -0.386) 7.358 8.730 ( -9.317 -2.557 5.298) 11.019 8.884 ( 0.322 2.655 1.159) 2.914 8.901 ( 0.716 -4.320 -2.433) 5.009 8.967 ( 1.154 0.174 -3.176) 3.384 9.138 ( -2.007 -1.520 1.703) 3.040 9.189 ( 1.473 -0.466 2.885) 3.272 9.249 ( 1.974 -0.205 0.058) 1.985 9.326 ( -5.603 -2.373 4.577) 7.614 9.527 ( 1.225 0.213 7.169) 7.276 9.611 ( -0.361 -7.023 -1.707) 7.237 9.755 ( 2.487 3.369 -5.080) 6.583 9.804 ( 2.961 2.329 -3.358) 5.047 9.834 ( 5.695 2.768 0.991) 6.410 9.902 ( 2.482 -1.329 -5.117) 5.840 10.049 ( 3.268 5.016 -2.794) 6.606 10.181 ( 4.988 2.103 -2.239) 5.858 10.216 ( -2.025 4.358 -1.033) 4.915 10.270 ( 4.786 6.252 -5.758) 9.755 10.374 ( 7.634 0.970 -2.208) 8.006 10.431 ( 2.532 2.587 -1.120) 3.789 10.502 ( 1.330 0.866 1.379) 2.102 10.543 ( 2.556 0.843 0.835) 2.818 10.636 ( -4.851 -4.292 -0.875) 6.536 10.684 ( -4.857 -1.228 1.493) 5.227 10.731 ( 4.877 0.842 -3.266) 5.930 10.768 ( 5.881 -1.452 -1.413) 6.221 10.807 ( 3.327 2.986 2.595) 5.169 10.920 ( 3.718 2.897 -5.903) 7.553 10.968 ( 3.109 0.021 0.371) 3.131 11.024 ( 0.557 4.015 0.413) 4.074 11.052 ( 0.885 3.505 -5.990) 6.996 11.255 ( 4.070 -0.851 -0.464) 4.184 11.348 ( -2.869 5.069 -3.231) 6.661 11.642 ( -7.637 -5.825 4.741) 10.712 11.849 ( -0.407 -0.481 1.406) 1.541 12.318 ( 3.207 1.173 -1.696) 3.813 12.339 ( 1.373 2.345 -2.314) 3.569 12.419 ( 1.105 -3.283 1.527) 3.786 12.467 ( -2.629 -0.462 2.727) 3.816 12.562 ( -7.231 -1.230 1.100) 7.417 12.614 ( 4.643 0.388 0.214) 4.664 12.664 ( 0.283 1.719 -0.978) 1.998 12.715 ( -0.775 -1.322 -0.128) 1.537 12.788 ( 3.858 -0.375 0.043) 3.876 12.861 ( -0.426 2.923 -2.590) 3.928 14.405 ( 7.689 -2.924 2.292) 8.539 14.530 ( -3.873 1.133 -1.025) 4.163 14.596 ( -5.676 -0.054 1.064) 5.775 15.150 ( 6.198 2.502 -3.730) 7.654 15.322 ( 7.849 -2.378 3.539) 8.932 15.453 ( -1.181 1.232 -3.093) 3.533 15.501 ( -3.529 2.022 -0.208) 4.073 15.684 ( 2.360 -0.759 0.307) 2.498 15.736 ( -3.796 -2.752 2.677) 5.399 15.766 ( -6.374 -1.353 1.197) 6.625 15.986 ( -1.445 -1.199 3.199) 3.710 16.016 ( -0.408 -1.968 0.189) 2.019 16.059 ( -3.218 0.666 -0.431) 3.315 16.473 ( 8.781 2.863 -3.061) 9.730 16.572 ( 3.329 3.209 -4.259) 6.286 16.696 ( 0.864 1.691 -0.601) 1.991 ======================= Grid point 110 (16/18) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 25.450 -0.000 -0.000) 25.450 1.711 ( 24.675 -0.000 -0.000) 24.675 2.221 ( -2.844 0.000 0.000) 2.844 2.381 ( -7.462 0.000 0.000) 7.462 2.391 ( -7.044 0.000 0.000) 7.044 2.432 ( -10.512 0.000 0.000) 10.512 2.441 ( -4.130 0.000 0.000) 4.130 2.456 ( -9.341 0.000 0.000) 9.341 2.519 ( -6.437 0.000 0.000) 6.437 2.740 ( 1.269 -0.000 -0.000) 1.269 2.788 ( -1.574 0.000 0.000) 1.574 2.839 ( -1.694 0.000 0.000) 1.694 2.874 ( -4.443 0.000 0.000) 4.443 2.916 ( -10.893 0.000 0.000) 10.893 2.938 ( -10.273 0.000 0.000) 10.273 3.109 ( 33.582 -0.000 -0.000) 33.582 3.229 ( -7.727 0.000 0.000) 7.727 3.270 ( -10.562 0.000 0.000) 10.562 3.424 ( -3.111 0.000 0.000) 3.111 3.431 ( -13.117 0.000 0.000) 13.117 3.467 ( -15.085 0.000 0.000) 15.085 3.558 ( 10.816 -0.000 -0.000) 10.816 3.657 ( 7.548 -0.000 -0.000) 7.548 3.719 ( 13.109 -0.000 -0.000) 13.109 3.823 ( 17.017 -0.000 -0.000) 17.017 3.828 ( 2.628 -0.000 -0.000) 2.628 4.131 ( 1.913 -0.000 -0.000) 1.913 4.202 ( 2.069 -0.000 -0.000) 2.069 4.360 ( 4.577 -0.000 -0.000) 4.577 4.554 ( -1.123 0.000 0.000) 1.123 4.580 ( -9.984 0.000 0.000) 9.984 4.679 ( -9.466 0.000 0.000) 9.466 4.797 ( 4.391 -0.000 -0.000) 4.391 4.807 ( -5.267 0.000 0.000) 5.267 4.956 ( 9.438 -0.000 -0.000) 9.438 5.050 ( 8.304 -0.000 -0.000) 8.304 5.093 ( 8.887 -0.000 -0.000) 8.887 5.277 ( -5.057 0.000 0.000) 5.057 5.447 ( -5.614 0.000 0.000) 5.614 5.659 ( 4.188 -0.000 -0.000) 4.188 5.739 ( -24.359 0.000 0.000) 24.359 5.817 ( 2.691 -0.000 -0.000) 2.691 5.858 ( -1.778 0.000 0.000) 1.778 5.974 ( 5.138 -0.000 -0.000) 5.138 6.207 ( -11.944 0.000 0.000) 11.944 6.209 ( 8.061 -0.000 -0.000) 8.061 6.231 ( 7.235 -0.000 -0.000) 7.235 6.375 ( -4.362 0.000 0.000) 4.362 7.494 ( -3.184 0.000 0.000) 3.184 7.590 ( 1.384 -0.000 -0.000) 1.384 7.912 ( -15.957 0.000 0.000) 15.957 7.915 ( -7.956 0.000 0.000) 7.956 7.999 ( -13.476 0.000 0.000) 13.476 8.023 ( -13.574 0.000 0.000) 13.574 8.308 ( -1.925 0.000 0.000) 1.925 8.331 ( -2.770 0.000 0.000) 2.770 8.473 ( -3.858 0.000 0.000) 3.858 8.498 ( -0.338 0.000 0.000) 0.338 8.666 ( -10.866 0.000 0.000) 10.866 8.695 ( -5.102 0.000 0.000) 5.102 8.808 ( -2.714 0.000 0.000) 2.714 8.937 ( 6.297 -0.000 -0.000) 6.297 9.029 ( 1.038 -0.000 -0.000) 1.038 9.115 ( 3.042 -0.000 -0.000) 3.042 9.140 ( 5.809 -0.000 -0.000) 5.809 9.209 ( -9.252 0.000 0.000) 9.252 9.282 ( -1.101 0.000 0.000) 1.101 9.445 ( -2.175 0.000 0.000) 2.175 9.555 ( -4.400 0.000 0.000) 4.400 9.835 ( -13.051 0.000 0.000) 13.051 9.849 ( 14.534 -0.000 -0.000) 14.534 9.865 ( 4.704 -0.000 -0.000) 4.704 9.918 ( 12.818 -0.000 -0.000) 12.818 10.097 ( 3.841 -0.000 -0.000) 3.841 10.212 ( -0.404 0.000 0.000) 0.404 10.302 ( 9.669 -0.000 -0.000) 9.669 10.362 ( -4.287 0.000 0.000) 4.287 10.389 ( 1.187 -0.000 -0.000) 1.187 10.420 ( 8.098 -0.000 -0.000) 8.098 10.508 ( -1.790 0.000 0.000) 1.790 10.536 ( -1.589 0.000 0.000) 1.589 10.624 ( -5.463 0.000 0.000) 5.463 10.697 ( 1.661 -0.000 -0.000) 1.661 10.729 ( 6.841 -0.000 -0.000) 6.841 10.796 ( 11.857 -0.000 -0.000) 11.857 10.808 ( 1.438 -0.000 -0.000) 1.438 10.946 ( -1.355 0.000 0.000) 1.355 11.022 ( 5.270 -0.000 -0.000) 5.270 11.067 ( 8.657 -0.000 -0.000) 8.657 11.112 ( 1.534 -0.000 -0.000) 1.534 11.238 ( 3.315 -0.000 -0.000) 3.315 11.443 ( -5.828 0.000 0.000) 5.828 11.531 ( -9.058 0.000 0.000) 9.058 11.834 ( -0.318 0.000 0.000) 0.318 12.323 ( 3.097 -0.000 -0.000) 3.097 12.372 ( 0.776 -0.000 -0.000) 0.776 12.383 ( 1.456 -0.000 -0.000) 1.456 12.437 ( -2.931 0.000 0.000) 2.931 12.554 ( -8.529 0.000 0.000) 8.529 12.622 ( 5.462 -0.000 -0.000) 5.462 12.679 ( 0.426 -0.000 -0.000) 0.426 12.716 ( -1.821 0.000 0.000) 1.821 12.779 ( 5.371 -0.000 -0.000) 5.371 12.910 ( -0.165 0.000 0.000) 0.165 14.366 ( 7.813 -0.000 -0.000) 7.813 14.565 ( -4.920 0.000 0.000) 4.920 14.570 ( -4.926 0.000 0.000) 4.926 15.199 ( 5.853 -0.000 -0.000) 5.853 15.263 ( 10.121 -0.000 -0.000) 10.121 15.509 ( -2.343 0.000 0.000) 2.343 15.522 ( -3.878 0.000 0.000) 3.878 15.664 ( 2.555 -0.000 -0.000) 2.555 15.688 ( -4.006 0.000 0.000) 4.006 15.747 ( -7.393 0.000 0.000) 7.393 15.969 ( -2.932 0.000 0.000) 2.932 15.980 ( 1.639 -0.000 -0.000) 1.639 16.069 ( -3.198 0.000 0.000) 3.198 16.549 ( 8.847 -0.000 -0.000) 8.847 16.606 ( 6.033 -0.000 -0.000) 6.033 16.713 ( -0.581 0.000 0.000) 0.581 ======================= Grid point 115 (17/18) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 6.255 10.216 -0.000) 11.979 2.021 ( 10.912 7.356 -0.000) 13.160 2.130 ( -1.567 6.620 0.000) 6.803 2.158 ( 6.410 -2.670 -0.000) 6.944 2.255 ( -2.108 -5.042 0.000) 5.465 2.356 ( -0.233 0.724 0.000) 0.760 2.389 ( -5.351 -4.818 0.000) 7.200 2.399 ( -2.669 -1.709 0.000) 3.169 2.484 ( -3.294 -1.162 0.000) 3.493 2.754 ( -2.452 0.642 0.000) 2.535 2.785 ( 0.615 -4.332 -0.000) 4.375 2.800 ( -4.946 -1.429 0.000) 5.149 2.829 ( -3.244 -3.428 0.000) 4.720 2.865 ( -3.082 -5.730 0.000) 6.506 2.873 ( -5.567 -6.976 0.000) 8.925 3.156 ( -2.857 -3.288 0.000) 4.356 3.239 ( -4.806 -9.430 0.000) 10.584 3.241 ( -12.148 -0.524 0.000) 12.159 3.293 ( -6.651 -13.777 0.000) 15.299 3.299 ( -11.640 -9.815 0.000) 15.226 3.674 ( 7.070 7.670 -0.000) 10.431 3.692 ( 7.658 8.704 -0.000) 11.593 3.759 ( 3.726 3.637 -0.000) 5.207 3.829 ( 9.606 9.476 -0.000) 13.493 3.965 ( 28.797 -1.630 -0.000) 28.843 3.969 ( -0.395 22.823 0.000) 22.826 4.051 ( 3.190 9.326 -0.000) 9.857 4.091 ( 4.780 6.283 -0.000) 7.895 4.206 ( 0.619 0.469 -0.000) 0.776 4.467 ( -0.422 -8.027 -0.000) 8.038 4.570 ( -6.283 -3.197 0.000) 7.050 4.655 ( -0.712 8.020 0.000) 8.051 4.801 ( -2.024 -8.907 0.000) 9.134 4.855 ( -4.041 -3.977 0.000) 5.670 5.098 ( 6.410 9.730 -0.000) 11.651 5.117 ( -1.010 -0.484 0.000) 1.120 5.166 ( 6.132 -0.340 -0.000) 6.142 5.296 ( -5.726 6.626 0.000) 8.757 5.374 ( 1.964 -17.498 -0.000) 17.607 5.411 ( -12.229 -1.240 0.000) 12.292 5.743 ( -1.038 -1.145 0.000) 1.546 5.809 ( -4.036 -4.092 0.000) 5.748 5.896 ( -2.168 -2.568 0.000) 3.361 5.981 ( -6.281 -5.875 0.000) 8.600 6.089 ( 2.038 1.999 -0.000) 2.855 6.269 ( 4.518 3.786 -0.000) 5.895 6.284 ( 2.772 3.609 -0.000) 4.551 6.350 ( -0.518 -0.625 0.000) 0.812 7.480 ( -2.728 -2.483 0.000) 3.689 7.653 ( -1.178 -2.414 0.000) 2.686 7.738 ( -7.233 -5.972 0.000) 9.380 7.867 ( -6.124 -3.614 0.000) 7.111 7.877 ( -4.646 -7.467 0.000) 8.794 7.912 ( -7.859 -7.760 0.000) 11.045 8.294 ( -0.160 -1.567 -0.000) 1.575 8.359 ( -8.539 -0.715 0.000) 8.568 8.376 ( -2.646 -9.202 0.000) 9.575 8.523 ( 0.560 2.503 -0.000) 2.565 8.574 ( 2.608 -2.654 -0.000) 3.721 8.615 ( -2.493 0.686 0.000) 2.586 8.861 ( -2.596 -3.919 0.000) 4.700 8.941 ( -5.645 -2.331 0.000) 6.108 9.026 ( 7.135 0.091 -0.000) 7.136 9.059 ( 0.101 7.926 0.000) 7.927 9.223 ( 0.268 2.847 0.000) 2.860 9.224 ( -1.812 -6.532 0.000) 6.778 9.261 ( 0.773 -0.559 -0.000) 0.954 9.463 ( -0.002 -5.241 -0.000) 5.241 9.562 ( -16.012 2.478 0.000) 16.202 9.596 ( -1.912 -14.183 -0.000) 14.311 9.898 ( 2.675 2.701 -0.000) 3.801 9.981 ( 11.780 7.738 -0.000) 14.095 10.068 ( 0.448 13.275 0.000) 13.283 10.130 ( 7.946 1.361 -0.000) 8.061 10.210 ( 3.857 -0.041 -0.000) 3.857 10.275 ( 1.895 -2.826 -0.000) 3.402 10.328 ( -5.621 3.479 0.000) 6.611 10.435 ( 1.421 -3.319 -0.000) 3.611 10.467 ( -4.100 -3.315 0.000) 5.272 10.486 ( 1.579 0.770 -0.000) 1.756 10.570 ( 2.978 6.141 -0.000) 6.825 10.638 ( 2.484 3.853 -0.000) 4.585 10.642 ( 1.397 -2.062 -0.000) 2.491 10.783 ( 1.230 4.061 -0.000) 4.243 10.852 ( 4.960 -1.438 -0.000) 5.164 10.887 ( -5.162 1.576 0.000) 5.398 10.948 ( 6.976 4.781 -0.000) 8.457 11.062 ( 5.158 7.242 -0.000) 8.891 11.081 ( 4.678 1.437 -0.000) 4.894 11.181 ( 4.870 6.552 -0.000) 8.163 11.307 ( -2.584 4.101 0.000) 4.847 11.325 ( 4.216 -4.088 -0.000) 5.873 11.477 ( -8.284 -7.069 0.000) 10.890 11.831 ( -0.845 -1.094 0.000) 1.382 12.363 ( 0.049 1.905 0.000) 1.905 12.366 ( 1.549 0.104 -0.000) 1.553 12.402 ( -0.772 0.393 0.000) 0.867 12.433 ( -0.094 -3.592 -0.000) 3.593 12.453 ( -4.940 -2.954 0.000) 5.756 12.662 ( 1.710 1.671 -0.000) 2.390 12.686 ( 1.102 -0.143 -0.000) 1.111 12.694 ( -1.195 0.066 0.000) 1.197 12.850 ( 2.875 2.967 -0.000) 4.131 12.887 ( 1.067 1.002 -0.000) 1.464 14.473 ( -2.580 4.059 0.000) 4.810 14.473 ( 3.666 -2.596 -0.000) 4.492 14.535 ( -3.208 -3.660 0.000) 4.867 15.244 ( 3.004 3.335 -0.000) 4.489 15.415 ( 6.926 -1.972 -0.000) 7.201 15.421 ( -2.517 6.478 0.000) 6.950 15.491 ( -1.912 -2.308 0.000) 2.997 15.662 ( -2.002 -2.945 0.000) 3.561 15.671 ( -4.290 -2.208 0.000) 4.825 15.680 ( -2.194 -3.239 0.000) 3.912 15.962 ( 1.339 1.246 -0.000) 1.829 16.016 ( 0.577 -2.600 -0.000) 2.663 16.019 ( -2.694 0.514 0.000) 2.742 16.606 ( 6.473 6.175 -0.000) 8.946 16.681 ( -0.069 3.602 0.000) 3.603 16.695 ( 2.565 -0.794 -0.000) 2.685 ======================= Grid point 163 (18/18) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( -0.000 0.000 0.000) 0.000 2.159 ( -0.000 0.000 0.000) 0.000 2.159 ( -0.000 0.000 0.000) 0.000 2.176 ( -0.000 0.000 0.000) 0.000 2.176 ( -0.000 0.000 0.000) 0.000 2.367 ( -0.000 0.000 0.000) 0.000 2.367 ( -0.000 0.000 0.000) 0.000 2.367 ( -0.000 0.000 0.000) 0.000 2.504 ( -0.000 0.000 0.000) 0.000 2.650 ( 0.000 -0.000 -0.000) 0.000 2.771 ( 0.000 0.000 -0.000) 0.000 2.771 ( -0.000 0.000 0.000) 0.000 2.771 ( -0.000 0.000 0.000) 0.000 2.784 ( -0.000 0.000 0.000) 0.000 2.784 ( -0.000 0.000 0.000) 0.000 3.114 ( -0.000 0.000 0.000) 0.000 3.114 ( -0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.119 ( -0.000 0.000 0.000) 0.000 3.119 ( -0.000 0.000 0.000) 0.000 3.814 ( -0.000 0.000 0.000) 0.000 3.814 ( -0.000 0.000 0.000) 0.000 3.814 ( -0.000 0.000 0.000) 0.000 4.023 ( -0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 -0.000) 0.000 4.162 ( -0.000 0.000 0.000) 0.000 4.162 ( -0.000 0.000 0.000) 0.000 4.384 ( -0.000 0.000 0.000) 0.000 4.384 ( -0.000 0.000 0.000) 0.000 4.384 ( -0.000 0.000 0.000) 0.000 4.501 ( 0.000 -0.000 -0.000) 0.000 4.501 ( 0.000 0.000 0.000) 0.000 4.501 ( 0.000 0.000 0.000) 0.000 4.753 ( -0.000 0.000 0.000) 0.000 5.178 ( -0.000 0.000 0.000) 0.000 5.178 ( -0.000 0.000 0.000) 0.000 5.178 ( -0.000 0.000 0.000) 0.000 5.321 ( -0.000 0.000 0.000) 0.000 5.321 ( -0.000 0.000 0.000) 0.000 5.321 ( -0.000 0.000 0.000) 0.000 5.728 ( -0.000 0.000 0.000) 0.000 5.728 ( -0.000 0.000 0.000) 0.000 5.851 ( -0.000 0.000 0.000) 0.000 5.851 ( -0.000 0.000 0.000) 0.000 6.121 ( -0.000 0.000 0.000) 0.000 6.338 ( -0.000 0.000 0.000) 0.000 6.338 ( -0.000 0.000 0.000) 0.000 6.338 ( -0.000 0.000 0.000) 0.000 7.450 ( -0.000 0.000 0.000) 0.000 7.629 ( -0.000 0.000 0.000) 0.000 7.629 ( -0.000 0.000 0.000) 0.000 7.784 ( -0.000 0.000 0.000) 0.000 7.784 ( -0.000 0.000 0.000) 0.000 7.784 ( -0.000 0.000 0.000) 0.000 8.281 ( -0.000 0.000 0.000) 0.000 8.281 ( -0.000 0.000 0.000) 0.000 8.281 ( -0.000 0.000 0.000) 0.000 8.597 ( -0.000 0.000 0.000) 0.000 8.597 ( -0.000 0.000 0.000) 0.000 8.597 ( -0.000 0.000 0.000) 0.000 8.783 ( 0.000 -0.000 -0.000) 0.000 8.783 ( -0.000 0.000 0.000) 0.000 9.168 ( -0.000 0.000 0.000) 0.000 9.168 ( -0.000 0.000 0.000) 0.000 9.168 ( -0.000 0.000 0.000) 0.000 9.261 ( 0.000 -0.000 -0.000) 0.000 9.261 ( -0.000 0.000 0.000) 0.000 9.409 ( 0.000 -0.000 -0.000) 0.000 9.409 ( -0.000 0.000 0.000) 0.000 9.409 ( -0.000 0.000 0.000) 0.000 9.935 ( -0.000 0.000 0.000) 0.000 10.229 ( -0.000 0.000 0.000) 0.000 10.229 ( -0.000 0.000 0.000) 0.000 10.267 ( 0.000 0.000 0.000) 0.000 10.267 ( -0.000 0.000 0.000) 0.000 10.267 ( -0.000 0.000 0.000) 0.000 10.278 ( 0.000 0.000 -0.000) 0.000 10.278 ( 0.000 0.000 -0.000) 0.000 10.278 ( -0.000 0.000 0.000) 0.000 10.514 ( -0.000 0.000 0.000) 0.000 10.693 ( 0.000 0.000 -0.000) 0.000 10.693 ( -0.000 0.000 0.000) 0.000 10.693 ( -0.000 0.000 0.000) 0.000 10.827 ( -0.000 0.000 0.000) 0.000 10.827 ( -0.000 0.000 0.000) 0.000 10.827 ( -0.000 0.000 0.000) 0.000 11.141 ( -0.000 0.000 0.000) 0.000 11.141 ( -0.000 0.000 0.000) 0.000 11.141 ( -0.000 0.000 0.000) 0.000 11.281 ( 0.000 -0.000 -0.000) 0.000 11.325 ( -0.000 0.000 0.000) 0.000 11.325 ( -0.000 0.000 0.000) 0.000 11.325 ( -0.000 0.000 0.000) 0.000 11.800 ( -0.000 0.000 0.000) 0.000 12.379 ( -0.000 0.000 0.000) 0.000 12.379 ( -0.000 0.000 0.000) 0.000 12.379 ( -0.000 0.000 0.000) 0.000 12.403 ( 0.000 -0.000 -0.000) 0.000 12.403 ( -0.000 0.000 0.000) 0.000 12.688 ( -0.000 0.000 0.000) 0.000 12.688 ( -0.000 0.000 0.000) 0.000 12.688 ( -0.000 0.000 0.000) 0.000 12.903 ( -0.000 0.000 0.000) 0.000 12.903 ( -0.000 0.000 0.000) 0.000 14.481 ( -0.000 0.000 0.000) 0.000 14.481 ( -0.000 0.000 0.000) 0.000 14.481 ( -0.000 0.000 0.000) 0.000 15.299 ( -0.000 0.000 0.000) 0.000 15.456 ( -0.000 0.000 0.000) 0.000 15.456 ( -0.000 0.000 0.000) 0.000 15.456 ( -0.000 0.000 0.000) 0.000 15.618 ( -0.000 0.000 0.000) 0.000 15.618 ( -0.000 0.000 0.000) 0.000 15.618 ( -0.000 0.000 0.000) 0.000 16.000 ( -0.000 0.000 0.000) 0.000 16.000 ( -0.000 0.000 0.000) 0.000 16.000 ( -0.000 0.000 0.000) 0.000 16.708 ( -0.000 0.000 0.000) 0.000 16.708 ( -0.000 0.000 0.000) 0.000 16.708 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/25920 10.0 1702.788 1702.788 1702.788 0.000 -0.000 -0.000 3/25920 20.0 672.087 672.087 672.087 0.000 -0.000 -0.000 3/25920 30.0 280.917 280.917 280.917 0.000 -0.000 -0.000 3/25920 40.0 161.348 161.348 161.348 0.000 -0.000 -0.000 3/25920 50.0 107.743 107.743 107.743 0.000 -0.000 -0.000 3/25920 60.0 78.052 78.052 78.052 0.000 -0.000 -0.000 3/25920 70.0 59.443 59.443 59.443 0.000 -0.000 -0.000 3/25920 80.0 46.909 46.909 46.909 0.000 -0.000 -0.000 3/25920 90.0 38.079 38.079 38.079 0.000 -0.000 -0.000 3/25920 100.0 31.656 31.656 31.656 0.000 -0.000 -0.000 3/25920 110.0 26.858 26.858 26.858 0.000 -0.000 -0.000 3/25920 120.0 23.189 23.189 23.189 0.000 -0.000 -0.000 3/25920 130.0 20.324 20.324 20.324 0.000 -0.000 -0.000 3/25920 140.0 18.045 18.045 18.045 0.000 -0.000 -0.000 3/25920 150.0 16.200 16.200 16.200 0.000 -0.000 -0.000 3/25920 160.0 14.683 14.683 14.683 0.000 -0.000 -0.000 3/25920 170.0 13.418 13.418 13.418 0.000 -0.000 -0.000 3/25920 180.0 12.351 12.351 12.351 0.000 -0.000 -0.000 3/25920 190.0 11.439 11.439 11.439 0.000 -0.000 -0.000 3/25920 200.0 10.653 10.653 10.653 0.000 -0.000 -0.000 3/25920 210.0 9.969 9.969 9.969 0.000 -0.000 -0.000 3/25920 220.0 9.368 9.368 9.368 0.000 -0.000 -0.000 3/25920 230.0 8.837 8.837 8.837 0.000 -0.000 -0.000 3/25920 240.0 8.365 8.365 8.365 0.000 -0.000 -0.000 3/25920 250.0 7.941 7.941 7.941 0.000 -0.000 -0.000 3/25920 260.0 7.560 7.560 7.560 0.000 -0.000 -0.000 3/25920 270.0 7.215 7.215 7.215 0.000 -0.000 -0.000 3/25920 280.0 6.901 6.901 6.901 0.000 -0.000 -0.000 3/25920 290.0 6.614 6.614 6.614 0.000 -0.000 -0.000 3/25920 300.0 6.350 6.350 6.350 0.000 -0.000 -0.000 3/25920 310.0 6.108 6.108 6.108 0.000 -0.000 -0.000 3/25920 320.0 5.884 5.884 5.884 0.000 -0.000 -0.000 3/25920 330.0 5.677 5.677 5.677 0.000 -0.000 -0.000 3/25920 340.0 5.484 5.484 5.484 0.000 -0.000 -0.000 3/25920 350.0 5.304 5.304 5.304 0.000 -0.000 -0.000 3/25920 360.0 5.137 5.137 5.137 0.000 -0.000 -0.000 3/25920 370.0 4.980 4.980 4.980 0.000 -0.000 -0.000 3/25920 380.0 4.832 4.832 4.832 0.000 -0.000 -0.000 3/25920 390.0 4.693 4.693 4.693 0.000 -0.000 -0.000 3/25920 400.0 4.563 4.563 4.563 0.000 -0.000 -0.000 3/25920 410.0 4.439 4.439 4.439 0.000 -0.000 -0.000 3/25920 420.0 4.323 4.323 4.323 0.000 -0.000 -0.000 3/25920 430.0 4.212 4.212 4.212 0.000 -0.000 -0.000 3/25920 440.0 4.108 4.108 4.108 0.000 -0.000 -0.000 3/25920 450.0 4.008 4.008 4.008 0.000 -0.000 -0.000 3/25920 460.0 3.913 3.913 3.913 0.000 -0.000 -0.000 3/25920 470.0 3.823 3.823 3.823 0.000 -0.000 -0.000 3/25920 480.0 3.737 3.737 3.737 0.000 -0.000 -0.000 3/25920 490.0 3.655 3.655 3.655 0.000 -0.000 -0.000 3/25920 500.0 3.577 3.577 3.577 0.000 -0.000 -0.000 3/25920 510.0 3.502 3.502 3.502 0.000 -0.000 -0.000 3/25920 520.0 3.430 3.430 3.430 0.000 -0.000 -0.000 3/25920 530.0 3.361 3.361 3.361 0.000 -0.000 -0.000 3/25920 540.0 3.295 3.295 3.295 0.000 -0.000 -0.000 3/25920 550.0 3.231 3.231 3.231 0.000 -0.000 -0.000 3/25920 560.0 3.170 3.170 3.170 0.000 -0.000 -0.000 3/25920 570.0 3.112 3.112 3.112 0.000 -0.000 -0.000 3/25920 580.0 3.055 3.055 3.055 0.000 -0.000 -0.000 3/25920 590.0 3.001 3.001 3.001 0.000 -0.000 -0.000 3/25920 600.0 2.948 2.948 2.948 0.000 -0.000 -0.000 3/25920 610.0 2.897 2.897 2.897 0.000 -0.000 -0.000 3/25920 620.0 2.848 2.848 2.848 0.000 -0.000 -0.000 3/25920 630.0 2.801 2.801 2.801 0.000 -0.000 -0.000 3/25920 640.0 2.755 2.755 2.755 0.000 -0.000 -0.000 3/25920 650.0 2.711 2.711 2.711 0.000 -0.000 -0.000 3/25920 660.0 2.669 2.669 2.669 0.000 -0.000 -0.000 3/25920 670.0 2.627 2.627 2.627 0.000 -0.000 -0.000 3/25920 680.0 2.587 2.587 2.587 0.000 -0.000 -0.000 3/25920 690.0 2.548 2.548 2.548 0.000 -0.000 -0.000 3/25920 700.0 2.510 2.510 2.510 0.000 -0.000 -0.000 3/25920 710.0 2.474 2.474 2.474 0.000 -0.000 -0.000 3/25920 720.0 2.438 2.438 2.438 0.000 -0.000 -0.000 3/25920 730.0 2.404 2.404 2.404 0.000 -0.000 -0.000 3/25920 740.0 2.370 2.370 2.370 0.000 -0.000 -0.000 3/25920 750.0 2.338 2.338 2.338 0.000 -0.000 -0.000 3/25920 760.0 2.306 2.306 2.306 0.000 -0.000 -0.000 3/25920 770.0 2.275 2.275 2.275 0.000 -0.000 -0.000 3/25920 780.0 2.245 2.245 2.245 0.000 -0.000 -0.000 3/25920 790.0 2.216 2.216 2.216 0.000 -0.000 -0.000 3/25920 800.0 2.188 2.188 2.188 0.000 -0.000 -0.000 3/25920 810.0 2.160 2.160 2.160 0.000 -0.000 -0.000 3/25920 820.0 2.133 2.133 2.133 0.000 -0.000 -0.000 3/25920 830.0 2.106 2.106 2.106 0.000 -0.000 -0.000 3/25920 840.0 2.081 2.081 2.081 0.000 -0.000 -0.000 3/25920 850.0 2.056 2.056 2.056 0.000 -0.000 -0.000 3/25920 860.0 2.031 2.031 2.031 0.000 -0.000 -0.000 3/25920 870.0 2.007 2.007 2.007 0.000 -0.000 -0.000 3/25920 880.0 1.984 1.984 1.984 0.000 -0.000 -0.000 3/25920 890.0 1.961 1.961 1.961 0.000 -0.000 -0.000 3/25920 900.0 1.939 1.939 1.939 0.000 -0.000 -0.000 3/25920 910.0 1.917 1.917 1.917 0.000 -0.000 -0.000 3/25920 920.0 1.896 1.896 1.896 0.000 -0.000 -0.000 3/25920 930.0 1.875 1.875 1.875 0.000 -0.000 -0.000 3/25920 940.0 1.855 1.855 1.855 0.000 -0.000 -0.000 3/25920 950.0 1.835 1.835 1.835 0.000 -0.000 -0.000 3/25920 960.0 1.816 1.816 1.816 0.000 -0.000 -0.000 3/25920 970.0 1.797 1.797 1.797 0.000 -0.000 -0.000 3/25920 980.0 1.778 1.778 1.778 0.000 -0.000 -0.000 3/25920 990.0 1.760 1.760 1.760 0.000 -0.000 -0.000 3/25920 1000.0 1.742 1.742 1.742 0.000 -0.000 -0.000 3/25920 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:49:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|