----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:26:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.489462639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.489462639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.489462639999999 Atomic positions (fractional): *1 P 0.89090418593106 0.89090418593106 0.89090418593106 30.974 2 P 0.60909581406894 0.39090418593106 0.60909581406894 30.974 3 P 0.39090418593106 0.60909581406894 0.60909581406894 30.974 4 P 0.60909581406894 0.60909581406894 0.39090418593106 30.974 5 P 0.89090418593106 0.10909581406894 0.10909581406894 30.974 6 P 0.10909581406894 0.10909581406894 0.89090418593106 30.974 7 P 0.10909581406894 0.89090418593106 0.10909581406894 30.974 8 P 0.39090418593106 0.39090418593106 0.39090418593106 30.974 *9 P 0.64535990069034 0.89200606022933 0.61489929695395 30.974 10 P 0.64535990069034 0.10799393977067 0.38510070304605 30.974 11 P 0.89200606022933 0.61489929695395 0.64535990069034 30.974 12 P 0.10799393977067 0.61489929695395 0.35464009930966 30.974 13 P 0.61489929695395 0.64535990069034 0.89200606022933 30.974 14 P 0.38510070304605 0.35464009930966 0.89200606022933 30.974 15 P 0.85464009930966 0.88510070304605 0.39200606022933 30.974 16 P 0.85464009930966 0.11489929695395 0.60799393977067 30.974 17 P 0.14535990069034 0.88510070304605 0.60799393977067 30.974 18 P 0.11489929695395 0.60799393977067 0.85464009930966 30.974 19 P 0.60799393977067 0.14535990069034 0.88510070304605 30.974 20 P 0.60799393977067 0.85464009930966 0.11489929695395 30.974 21 P 0.88510070304605 0.39200606022933 0.85464009930966 30.974 22 P 0.39200606022933 0.85464009930966 0.88510070304605 30.974 23 P 0.88510070304605 0.60799393977067 0.14535990069034 30.974 24 P 0.11489929695395 0.39200606022933 0.14535990069034 30.974 25 P 0.39200606022933 0.14535990069034 0.11489929695395 30.974 26 P 0.38510070304605 0.64535990069034 0.10799393977067 30.974 27 P 0.61489929695395 0.35464009930966 0.10799393977067 30.974 28 P 0.89200606022933 0.38510070304605 0.35464009930966 30.974 29 P 0.10799393977067 0.38510070304605 0.64535990069034 30.974 30 P 0.35464009930966 0.10799393977067 0.61489929695395 30.974 31 P 0.35464009930966 0.89200606022933 0.38510070304605 30.974 32 P 0.14535990069034 0.11489929695395 0.39200606022933 30.974 *33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 *41 Sr 0.14805256331841 0.14805256331841 0.14805256331841 87.620 42 Sr 0.35194743668159 0.64805256331841 0.35194743668159 87.620 43 Sr 0.64805256331841 0.35194743668159 0.35194743668159 87.620 44 Sr 0.35194743668159 0.35194743668159 0.64805256331841 87.620 45 Sr 0.14805256331841 0.85194743668159 0.85194743668159 87.620 46 Sr 0.85194743668159 0.85194743668159 0.14805256331841 87.620 47 Sr 0.85194743668159 0.14805256331841 0.85194743668159 87.620 48 Sr 0.64805256331841 0.64805256331841 0.64805256331841 87.620 *49 Sr 0.90586675159130 0.86248585955462 0.64792287901382 87.620 50 Sr 0.90586675159130 0.13751414044538 0.35207712098618 87.620 51 Sr 0.86248585955462 0.64792287901382 0.90586675159130 87.620 52 Sr 0.13751414044538 0.64792287901382 0.09413324840870 87.620 53 Sr 0.64792287901382 0.90586675159130 0.86248585955462 87.620 54 Sr 0.35207712098618 0.09413324840870 0.86248585955462 87.620 55 Sr 0.59413324840870 0.85207712098618 0.36248585955462 87.620 56 Sr 0.59413324840870 0.14792287901382 0.63751414044538 87.620 57 Sr 0.40586675159130 0.85207712098618 0.63751414044538 87.620 58 Sr 0.14792287901382 0.63751414044538 0.59413324840870 87.620 59 Sr 0.63751414044538 0.40586675159130 0.85207712098618 87.620 60 Sr 0.63751414044538 0.59413324840870 0.14792287901382 87.620 61 Sr 0.85207712098618 0.36248585955462 0.59413324840870 87.620 62 Sr 0.36248585955462 0.59413324840870 0.85207712098618 87.620 63 Sr 0.85207712098618 0.63751414044538 0.40586675159130 87.620 64 Sr 0.14792287901382 0.36248585955462 0.40586675159130 87.620 65 Sr 0.36248585955462 0.40586675159130 0.14792287901382 87.620 66 Sr 0.35207712098618 0.90586675159130 0.13751414044538 87.620 67 Sr 0.64792287901382 0.09413324840870 0.13751414044538 87.620 68 Sr 0.86248585955462 0.35207712098618 0.09413324840870 87.620 69 Sr 0.13751414044538 0.35207712098618 0.90586675159130 87.620 70 Sr 0.09413324840870 0.13751414044538 0.64792287901382 87.620 71 Sr 0.09413324840870 0.86248585955462 0.35207712098618 87.620 72 Sr 0.40586675159130 0.14792287901382 0.36248585955462 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.489462639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.489462639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.489462639999999 Atomic positions (fractional): *1 P 0.89090418593106 0.89090418593106 0.89090418593106 30.974 > 1 2 P 0.60909581406894 0.39090418593106 0.60909581406894 30.974 > 2 3 P 0.39090418593106 0.60909581406894 0.60909581406894 30.974 > 3 4 P 0.60909581406894 0.60909581406894 0.39090418593106 30.974 > 4 5 P 0.89090418593106 0.10909581406894 0.10909581406894 30.974 > 5 6 P 0.10909581406894 0.10909581406894 0.89090418593106 30.974 > 6 7 P 0.10909581406894 0.89090418593106 0.10909581406894 30.974 > 7 8 P 0.39090418593106 0.39090418593106 0.39090418593106 30.974 > 8 *9 P 0.64535990069034 0.89200606022933 0.61489929695395 30.974 > 9 10 P 0.64535990069034 0.10799393977067 0.38510070304605 30.974 > 10 11 P 0.89200606022933 0.61489929695395 0.64535990069034 30.974 > 11 12 P 0.10799393977067 0.61489929695395 0.35464009930966 30.974 > 12 13 P 0.61489929695395 0.64535990069034 0.89200606022933 30.974 > 13 14 P 0.38510070304605 0.35464009930966 0.89200606022933 30.974 > 14 15 P 0.85464009930966 0.88510070304605 0.39200606022933 30.974 > 15 16 P 0.85464009930966 0.11489929695395 0.60799393977067 30.974 > 16 17 P 0.14535990069034 0.88510070304605 0.60799393977067 30.974 > 17 18 P 0.11489929695395 0.60799393977067 0.85464009930966 30.974 > 18 19 P 0.60799393977067 0.14535990069034 0.88510070304605 30.974 > 19 20 P 0.60799393977067 0.85464009930966 0.11489929695395 30.974 > 20 21 P 0.88510070304605 0.39200606022933 0.85464009930966 30.974 > 21 22 P 0.39200606022933 0.85464009930966 0.88510070304605 30.974 > 22 23 P 0.88510070304605 0.60799393977067 0.14535990069034 30.974 > 23 24 P 0.11489929695395 0.39200606022933 0.14535990069034 30.974 > 24 25 P 0.39200606022933 0.14535990069034 0.11489929695395 30.974 > 25 26 P 0.38510070304605 0.64535990069034 0.10799393977067 30.974 > 26 27 P 0.61489929695395 0.35464009930966 0.10799393977067 30.974 > 27 28 P 0.89200606022933 0.38510070304605 0.35464009930966 30.974 > 28 29 P 0.10799393977067 0.38510070304605 0.64535990069034 30.974 > 29 30 P 0.35464009930966 0.10799393977067 0.61489929695395 30.974 > 30 31 P 0.35464009930966 0.89200606022933 0.38510070304605 30.974 > 31 32 P 0.14535990069034 0.11489929695395 0.39200606022933 30.974 > 32 *33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 33 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 34 *35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 35 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 36 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 37 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 38 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 39 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 40 *41 Sr 0.14805256331841 0.14805256331841 0.14805256331841 87.620 > 41 42 Sr 0.35194743668159 0.64805256331841 0.35194743668159 87.620 > 42 43 Sr 0.64805256331841 0.35194743668159 0.35194743668159 87.620 > 43 44 Sr 0.35194743668159 0.35194743668159 0.64805256331841 87.620 > 44 45 Sr 0.14805256331841 0.85194743668159 0.85194743668159 87.620 > 45 46 Sr 0.85194743668159 0.85194743668159 0.14805256331841 87.620 > 46 47 Sr 0.85194743668159 0.14805256331841 0.85194743668159 87.620 > 47 48 Sr 0.64805256331841 0.64805256331841 0.64805256331841 87.620 > 48 *49 Sr 0.90586675159130 0.86248585955462 0.64792287901382 87.620 > 49 50 Sr 0.90586675159130 0.13751414044538 0.35207712098618 87.620 > 50 51 Sr 0.86248585955462 0.64792287901382 0.90586675159130 87.620 > 51 52 Sr 0.13751414044538 0.64792287901382 0.09413324840870 87.620 > 52 53 Sr 0.64792287901382 0.90586675159130 0.86248585955462 87.620 > 53 54 Sr 0.35207712098618 0.09413324840870 0.86248585955462 87.620 > 54 55 Sr 0.59413324840870 0.85207712098618 0.36248585955462 87.620 > 55 56 Sr 0.59413324840870 0.14792287901382 0.63751414044538 87.620 > 56 57 Sr 0.40586675159130 0.85207712098618 0.63751414044538 87.620 > 57 58 Sr 0.14792287901382 0.63751414044538 0.59413324840870 87.620 > 58 59 Sr 0.63751414044538 0.40586675159130 0.85207712098618 87.620 > 59 60 Sr 0.63751414044538 0.59413324840870 0.14792287901382 87.620 > 60 61 Sr 0.85207712098618 0.36248585955462 0.59413324840870 87.620 > 61 62 Sr 0.36248585955462 0.59413324840870 0.85207712098618 87.620 > 62 63 Sr 0.85207712098618 0.63751414044538 0.40586675159130 87.620 > 63 64 Sr 0.14792287901382 0.36248585955462 0.40586675159130 87.620 > 64 65 Sr 0.36248585955462 0.40586675159130 0.14792287901382 87.620 > 65 66 Sr 0.35207712098618 0.90586675159130 0.13751414044538 87.620 > 66 67 Sr 0.64792287901382 0.09413324840870 0.13751414044538 87.620 > 67 68 Sr 0.86248585955462 0.35207712098618 0.09413324840870 87.620 > 68 69 Sr 0.13751414044538 0.35207712098618 0.90586675159130 87.620 > 69 70 Sr 0.09413324840870 0.13751414044538 0.64792287901382 87.620 > 70 71 Sr 0.09413324840870 0.86248585955462 0.35207712098618 87.620 > 71 72 Sr 0.40586675159130 0.14792287901382 0.36248585955462 87.620 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.489462639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.489462639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.489462639999999 Atomic positions (fractional): *1 P 0.89090418593106 0.89090418593106 0.89090418593106 30.974 > 1 2 P 0.60909581406894 0.39090418593106 0.60909581406894 30.974 > 2 3 P 0.39090418593106 0.60909581406894 0.60909581406894 30.974 > 3 4 P 0.60909581406894 0.60909581406894 0.39090418593106 30.974 > 4 5 P 0.89090418593106 0.10909581406894 0.10909581406894 30.974 > 5 6 P 0.10909581406894 0.10909581406894 0.89090418593106 30.974 > 6 7 P 0.10909581406894 0.89090418593106 0.10909581406894 30.974 > 7 8 P 0.39090418593106 0.39090418593106 0.39090418593106 30.974 > 8 *9 P 0.64535990069034 0.89200606022933 0.61489929695395 30.974 > 9 10 P 0.64535990069034 0.10799393977067 0.38510070304605 30.974 > 10 11 P 0.89200606022933 0.61489929695395 0.64535990069034 30.974 > 11 12 P 0.10799393977067 0.61489929695395 0.35464009930966 30.974 > 12 13 P 0.61489929695395 0.64535990069034 0.89200606022933 30.974 > 13 14 P 0.38510070304605 0.35464009930966 0.89200606022933 30.974 > 14 15 P 0.85464009930966 0.88510070304605 0.39200606022933 30.974 > 15 16 P 0.85464009930966 0.11489929695395 0.60799393977067 30.974 > 16 17 P 0.14535990069034 0.88510070304605 0.60799393977067 30.974 > 17 18 P 0.11489929695395 0.60799393977067 0.85464009930966 30.974 > 18 19 P 0.60799393977067 0.14535990069034 0.88510070304605 30.974 > 19 20 P 0.60799393977067 0.85464009930966 0.11489929695395 30.974 > 20 21 P 0.88510070304605 0.39200606022933 0.85464009930966 30.974 > 21 22 P 0.39200606022933 0.85464009930966 0.88510070304605 30.974 > 22 23 P 0.88510070304605 0.60799393977067 0.14535990069034 30.974 > 23 24 P 0.11489929695395 0.39200606022933 0.14535990069034 30.974 > 24 25 P 0.39200606022933 0.14535990069034 0.11489929695395 30.974 > 25 26 P 0.38510070304605 0.64535990069034 0.10799393977067 30.974 > 26 27 P 0.61489929695395 0.35464009930966 0.10799393977067 30.974 > 27 28 P 0.89200606022933 0.38510070304605 0.35464009930966 30.974 > 28 29 P 0.10799393977067 0.38510070304605 0.64535990069034 30.974 > 29 30 P 0.35464009930966 0.10799393977067 0.61489929695395 30.974 > 30 31 P 0.35464009930966 0.89200606022933 0.38510070304605 30.974 > 31 32 P 0.14535990069034 0.11489929695395 0.39200606022933 30.974 > 32 *33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 33 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 34 *35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 35 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 36 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 37 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 38 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 39 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 40 *41 Sr 0.14805256331841 0.14805256331841 0.14805256331841 87.620 > 41 42 Sr 0.35194743668159 0.64805256331841 0.35194743668159 87.620 > 42 43 Sr 0.64805256331841 0.35194743668159 0.35194743668159 87.620 > 43 44 Sr 0.35194743668159 0.35194743668159 0.64805256331841 87.620 > 44 45 Sr 0.14805256331841 0.85194743668159 0.85194743668159 87.620 > 45 46 Sr 0.85194743668159 0.85194743668159 0.14805256331841 87.620 > 46 47 Sr 0.85194743668159 0.14805256331841 0.85194743668159 87.620 > 47 48 Sr 0.64805256331841 0.64805256331841 0.64805256331841 87.620 > 48 *49 Sr 0.90586675159130 0.86248585955462 0.64792287901382 87.620 > 49 50 Sr 0.90586675159130 0.13751414044538 0.35207712098618 87.620 > 50 51 Sr 0.86248585955462 0.64792287901382 0.90586675159130 87.620 > 51 52 Sr 0.13751414044538 0.64792287901382 0.09413324840870 87.620 > 52 53 Sr 0.64792287901382 0.90586675159130 0.86248585955462 87.620 > 53 54 Sr 0.35207712098618 0.09413324840870 0.86248585955462 87.620 > 54 55 Sr 0.59413324840870 0.85207712098618 0.36248585955462 87.620 > 55 56 Sr 0.59413324840870 0.14792287901382 0.63751414044538 87.620 > 56 57 Sr 0.40586675159130 0.85207712098618 0.63751414044538 87.620 > 57 58 Sr 0.14792287901382 0.63751414044538 0.59413324840870 87.620 > 58 59 Sr 0.63751414044538 0.40586675159130 0.85207712098618 87.620 > 59 60 Sr 0.63751414044538 0.59413324840870 0.14792287901382 87.620 > 60 61 Sr 0.85207712098618 0.36248585955462 0.59413324840870 87.620 > 61 62 Sr 0.36248585955462 0.59413324840870 0.85207712098618 87.620 > 62 63 Sr 0.85207712098618 0.63751414044538 0.40586675159130 87.620 > 63 64 Sr 0.14792287901382 0.36248585955462 0.40586675159130 87.620 > 64 65 Sr 0.36248585955462 0.40586675159130 0.14792287901382 87.620 > 65 66 Sr 0.35207712098618 0.90586675159130 0.13751414044538 87.620 > 66 67 Sr 0.64792287901382 0.09413324840870 0.13751414044538 87.620 > 67 68 Sr 0.86248585955462 0.35207712098618 0.09413324840870 87.620 > 68 69 Sr 0.13751414044538 0.35207712098618 0.90586675159130 87.620 > 69 70 Sr 0.09413324840870 0.13751414044538 0.64792287901382 87.620 > 70 71 Sr 0.09413324840870 0.86248585955462 0.35207712098618 87.620 > 71 72 Sr 0.40586675159130 0.14792287901382 0.36248585955462 87.620 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7621995 0.0000000 0.0000000 0.0000000 8.7621995 0.0000000 0.0000000 0.0000000 8.7621995 -------------------------- Born effective charges -------------------------- 1 P -2.9824353 -0.6755666 -0.7221408 -0.7221408 -2.9824353 -0.6755666 -0.6755666 -0.7221408 -2.9824353 2 P -2.9824353 0.7221408 -0.6755666 0.6755666 -2.9824353 0.7221408 -0.7221408 0.6755666 -2.9824353 3 P -2.9824353 0.7221408 0.6755666 0.6755666 -2.9824353 -0.7221408 0.7221408 -0.6755666 -2.9824353 4 P -2.9824353 -0.7221408 0.6755666 -0.6755666 -2.9824353 0.7221408 0.7221408 0.6755666 -2.9824353 5 P -2.9824353 0.6755666 0.7221408 0.7221408 -2.9824353 -0.6755666 0.6755666 -0.7221408 -2.9824353 6 P -2.9824353 -0.6755666 0.7221408 -0.7221408 -2.9824353 0.6755666 0.6755666 0.7221408 -2.9824353 7 P -2.9824353 0.6755666 -0.7221408 0.7221408 -2.9824353 0.6755666 -0.6755666 0.7221408 -2.9824353 8 P -2.9824353 -0.7221408 -0.6755666 -0.6755666 -2.9824353 -0.7221408 -0.7221408 -0.6755666 -2.9824353 9 P -3.0281274 -0.8036261 0.7855740 -0.8138407 -3.0313533 0.7860290 0.7884975 0.9858056 -3.1461602 10 P -3.0281274 0.8036261 -0.7855740 0.8138407 -3.0313533 0.7860290 -0.7884975 0.9858056 -3.1461602 11 P -3.0313533 0.7860290 -0.8138407 0.9858056 -3.1461602 0.7884975 -0.8036261 0.7855740 -3.0281274 12 P -3.0313533 -0.7860290 -0.8138407 -0.9858056 -3.1461602 -0.7884975 -0.8036261 -0.7855740 -3.0281274 13 P -3.1461602 0.7884975 0.9858056 0.7855740 -3.0281274 -0.8036261 0.7860290 -0.8138407 -3.0313533 14 P -3.1461602 0.7884975 -0.9858056 0.7855740 -3.0281274 0.8036261 -0.7860290 0.8138407 -3.0313533 15 P -3.0281274 0.7855740 0.8036261 0.7884975 -3.1461602 -0.9858056 0.8138407 -0.7860290 -3.0313533 16 P -3.0281274 -0.7855740 -0.8036261 -0.7884975 -3.1461602 -0.9858056 -0.8138407 -0.7860290 -3.0313533 17 P -3.0281274 -0.7855740 0.8036261 -0.7884975 -3.1461602 0.9858056 0.8138407 0.7860290 -3.0313533 18 P -3.1461602 -0.9858056 -0.7884975 -0.7860290 -3.0313533 -0.8138407 -0.7855740 -0.8036261 -3.0281274 19 P -3.0313533 0.8138407 0.7860290 0.8036261 -3.0281274 -0.7855740 0.9858056 -0.7884975 -3.1461602 20 P -3.0313533 -0.8138407 -0.7860290 -0.8036261 -3.0281274 -0.7855740 -0.9858056 -0.7884975 -3.1461602 21 P -3.1461602 -0.9858056 0.7884975 -0.7860290 -3.0313533 0.8138407 0.7855740 0.8036261 -3.0281274 22 P -3.0313533 0.8138407 -0.7860290 0.8036261 -3.0281274 0.7855740 -0.9858056 0.7884975 -3.1461602 23 P -3.1461602 0.9858056 -0.7884975 0.7860290 -3.0313533 0.8138407 -0.7855740 0.8036261 -3.0281274 24 P -3.1461602 0.9858056 0.7884975 0.7860290 -3.0313533 -0.8138407 0.7855740 -0.8036261 -3.0281274 25 P -3.0313533 -0.8138407 0.7860290 -0.8036261 -3.0281274 0.7855740 0.9858056 0.7884975 -3.1461602 26 P -3.1461602 -0.7884975 0.9858056 -0.7855740 -3.0281274 0.8036261 0.7860290 0.8138407 -3.0313533 27 P -3.1461602 -0.7884975 -0.9858056 -0.7855740 -3.0281274 -0.8036261 -0.7860290 -0.8138407 -3.0313533 28 P -3.0313533 -0.7860290 0.8138407 -0.9858056 -3.1461602 0.7884975 0.8036261 0.7855740 -3.0281274 29 P -3.0313533 0.7860290 0.8138407 0.9858056 -3.1461602 -0.7884975 0.8036261 -0.7855740 -3.0281274 30 P -3.0281274 -0.8036261 -0.7855740 -0.8138407 -3.0313533 -0.7860290 -0.7884975 -0.9858056 -3.1461602 31 P -3.0281274 0.8036261 0.7855740 0.8138407 -3.0313533 -0.7860290 0.7884975 -0.9858056 -3.1461602 32 P -3.0281274 0.7855740 -0.8036261 0.7884975 -3.1461602 0.9858056 -0.8138407 0.7860290 -3.0313533 33 Ti 2.0024087 0.0000000 -0.0000000 0.0000000 2.0024087 -0.0000000 -0.0000000 -0.0000000 2.0024087 34 Ti 2.0024087 0.0000000 -0.0000000 0.0000000 2.0024087 -0.0000000 -0.0000000 -0.0000000 2.0024087 35 Ti 2.0571584 0.0000000 -0.0000000 0.0000000 2.2684187 0.1049639 -0.0000000 -0.1049639 2.2684187 36 Ti 2.2684187 0.0000000 -0.1049639 0.0000000 2.0571584 -0.0000000 0.1049639 -0.0000000 2.2684187 37 Ti 2.2684187 0.0000000 0.1049639 0.0000000 2.0571584 -0.0000000 -0.1049639 -0.0000000 2.2684187 38 Ti 2.2684187 -0.1049639 -0.0000000 0.1049639 2.2684187 -0.0000000 -0.0000000 -0.0000000 2.0571584 39 Ti 2.2684187 0.1049639 -0.0000000 -0.1049639 2.2684187 -0.0000000 -0.0000000 -0.0000000 2.0571584 40 Ti 2.0571584 0.0000000 -0.0000000 0.0000000 2.2684187 -0.1049639 -0.0000000 0.1049639 2.2684187 41 Sr 2.5166907 -0.0511222 0.4243721 0.4243721 2.5166907 -0.0511222 -0.0511222 0.4243721 2.5166907 42 Sr 2.5166907 -0.4243721 -0.0511222 0.0511222 2.5166907 -0.4243721 0.4243721 0.0511222 2.5166907 43 Sr 2.5166907 -0.4243721 0.0511222 0.0511222 2.5166907 0.4243721 -0.4243721 -0.0511222 2.5166907 44 Sr 2.5166907 0.4243721 0.0511222 -0.0511222 2.5166907 -0.4243721 -0.4243721 0.0511222 2.5166907 45 Sr 2.5166907 0.0511222 -0.4243721 -0.4243721 2.5166907 -0.0511222 0.0511222 0.4243721 2.5166907 46 Sr 2.5166907 -0.0511222 -0.4243721 0.4243721 2.5166907 0.0511222 0.0511222 -0.4243721 2.5166907 47 Sr 2.5166907 0.0511222 0.4243721 -0.4243721 2.5166907 0.0511222 -0.0511222 -0.4243721 2.5166907 48 Sr 2.5166907 0.4243721 -0.0511222 -0.0511222 2.5166907 0.4243721 0.4243721 -0.0511222 2.5166907 49 Sr 2.4696555 -0.4038125 0.4401526 -0.0936295 2.5075832 -0.1112497 -0.0426303 -0.4558325 2.5450456 50 Sr 2.4696555 0.4038125 -0.4401526 0.0936295 2.5075832 -0.1112497 0.0426303 -0.4558325 2.5450456 51 Sr 2.5075832 -0.1112497 -0.0936295 -0.4558325 2.5450456 -0.0426303 -0.4038125 0.4401526 2.4696555 52 Sr 2.5075832 0.1112497 -0.0936295 0.4558325 2.5450456 0.0426303 -0.4038125 -0.4401526 2.4696555 53 Sr 2.5450456 -0.0426303 -0.4558325 0.4401526 2.4696555 -0.4038125 -0.1112497 -0.0936295 2.5075832 54 Sr 2.5450456 -0.0426303 0.4558325 0.4401526 2.4696555 0.4038125 0.1112497 0.0936295 2.5075832 55 Sr 2.4696555 0.4401526 0.4038125 -0.0426303 2.5450456 0.4558325 0.0936295 0.1112497 2.5075832 56 Sr 2.4696555 -0.4401526 -0.4038125 0.0426303 2.5450456 0.4558325 -0.0936295 0.1112497 2.5075832 57 Sr 2.4696555 -0.4401526 0.4038125 0.0426303 2.5450456 -0.4558325 0.0936295 -0.1112497 2.5075832 58 Sr 2.5450456 0.4558325 0.0426303 0.1112497 2.5075832 -0.0936295 -0.4401526 -0.4038125 2.4696555 59 Sr 2.5075832 0.0936295 -0.1112497 0.4038125 2.4696555 -0.4401526 -0.4558325 0.0426303 2.5450456 60 Sr 2.5075832 -0.0936295 0.1112497 -0.4038125 2.4696555 -0.4401526 0.4558325 0.0426303 2.5450456 61 Sr 2.5450456 0.4558325 -0.0426303 0.1112497 2.5075832 0.0936295 0.4401526 0.4038125 2.4696555 62 Sr 2.5075832 0.0936295 0.1112497 0.4038125 2.4696555 0.4401526 0.4558325 -0.0426303 2.5450456 63 Sr 2.5450456 -0.4558325 0.0426303 -0.1112497 2.5075832 0.0936295 -0.4401526 0.4038125 2.4696555 64 Sr 2.5450456 -0.4558325 -0.0426303 -0.1112497 2.5075832 -0.0936295 0.4401526 -0.4038125 2.4696555 65 Sr 2.5075832 -0.0936295 -0.1112497 -0.4038125 2.4696555 0.4401526 -0.4558325 -0.0426303 2.5450456 66 Sr 2.5450456 0.0426303 -0.4558325 -0.4401526 2.4696555 0.4038125 -0.1112497 0.0936295 2.5075832 67 Sr 2.5450456 0.0426303 0.4558325 -0.4401526 2.4696555 -0.4038125 0.1112497 -0.0936295 2.5075832 68 Sr 2.5075832 0.1112497 0.0936295 0.4558325 2.5450456 -0.0426303 0.4038125 0.4401526 2.4696555 69 Sr 2.5075832 -0.1112497 0.0936295 -0.4558325 2.5450456 0.0426303 0.4038125 -0.4401526 2.4696555 70 Sr 2.4696555 -0.4038125 -0.4401526 -0.0936295 2.5075832 0.1112497 0.0426303 0.4558325 2.5450456 71 Sr 2.4696555 0.4038125 0.4401526 0.0936295 2.5075832 0.1112497 -0.0426303 0.4558325 2.5450456 72 Sr 2.4696555 0.4401526 -0.4038125 -0.0426303 2.5450456 -0.4558325 -0.0936295 -0.1112497 2.5075832 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 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: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 148 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 15), data: (663, 32) @ (32, 15) |-- (163, 148), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.821 Solver_block: 200 / 400 - Time: 0.777 Solver_block: 300 / 400 - Time: 0.832 Solver_block: 400 / 400 - Time: 0.756 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.257 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 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: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 148 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 15), data: (663, 32) @ (32, 15) |-- (163, 148), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:26:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:26:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.489462639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.489462639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.489462639999999 Atomic positions (fractional): 1 P 0.89090418593106 0.89090418593106 0.89090418593106 30.974 2 P 0.60909581406894 0.39090418593106 0.60909581406894 30.974 3 P 0.39090418593106 0.60909581406894 0.60909581406894 30.974 4 P 0.60909581406894 0.60909581406894 0.39090418593106 30.974 5 P 0.89090418593106 0.10909581406894 0.10909581406894 30.974 6 P 0.10909581406894 0.10909581406894 0.89090418593106 30.974 7 P 0.10909581406894 0.89090418593106 0.10909581406894 30.974 8 P 0.39090418593106 0.39090418593106 0.39090418593106 30.974 9 P 0.64535990069034 0.89200606022933 0.61489929695395 30.974 10 P 0.64535990069034 0.10799393977067 0.38510070304605 30.974 11 P 0.89200606022933 0.61489929695395 0.64535990069034 30.974 12 P 0.10799393977067 0.61489929695395 0.35464009930966 30.974 13 P 0.61489929695395 0.64535990069034 0.89200606022933 30.974 14 P 0.38510070304605 0.35464009930966 0.89200606022933 30.974 15 P 0.85464009930966 0.88510070304605 0.39200606022933 30.974 16 P 0.85464009930966 0.11489929695395 0.60799393977067 30.974 17 P 0.14535990069034 0.88510070304605 0.60799393977067 30.974 18 P 0.11489929695395 0.60799393977067 0.85464009930966 30.974 19 P 0.60799393977067 0.14535990069034 0.88510070304605 30.974 20 P 0.60799393977067 0.85464009930966 0.11489929695395 30.974 21 P 0.88510070304605 0.39200606022933 0.85464009930966 30.974 22 P 0.39200606022933 0.85464009930966 0.88510070304605 30.974 23 P 0.88510070304605 0.60799393977067 0.14535990069034 30.974 24 P 0.11489929695395 0.39200606022933 0.14535990069034 30.974 25 P 0.39200606022933 0.14535990069034 0.11489929695395 30.974 26 P 0.38510070304605 0.64535990069034 0.10799393977067 30.974 27 P 0.61489929695395 0.35464009930966 0.10799393977067 30.974 28 P 0.89200606022933 0.38510070304605 0.35464009930966 30.974 29 P 0.10799393977067 0.38510070304605 0.64535990069034 30.974 30 P 0.35464009930966 0.10799393977067 0.61489929695395 30.974 31 P 0.35464009930966 0.89200606022933 0.38510070304605 30.974 32 P 0.14535990069034 0.11489929695395 0.39200606022933 30.974 33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 41 Sr 0.14805256331841 0.14805256331841 0.14805256331841 87.620 42 Sr 0.35194743668159 0.64805256331841 0.35194743668159 87.620 43 Sr 0.64805256331841 0.35194743668159 0.35194743668159 87.620 44 Sr 0.35194743668159 0.35194743668159 0.64805256331841 87.620 45 Sr 0.14805256331841 0.85194743668159 0.85194743668159 87.620 46 Sr 0.85194743668159 0.85194743668159 0.14805256331841 87.620 47 Sr 0.85194743668159 0.14805256331841 0.85194743668159 87.620 48 Sr 0.64805256331841 0.64805256331841 0.64805256331841 87.620 49 Sr 0.90586675159130 0.86248585955462 0.64792287901382 87.620 50 Sr 0.90586675159130 0.13751414044538 0.35207712098618 87.620 51 Sr 0.86248585955462 0.64792287901382 0.90586675159130 87.620 52 Sr 0.13751414044538 0.64792287901382 0.09413324840870 87.620 53 Sr 0.64792287901382 0.90586675159130 0.86248585955462 87.620 54 Sr 0.35207712098618 0.09413324840870 0.86248585955462 87.620 55 Sr 0.59413324840870 0.85207712098618 0.36248585955462 87.620 56 Sr 0.59413324840870 0.14792287901382 0.63751414044538 87.620 57 Sr 0.40586675159130 0.85207712098618 0.63751414044538 87.620 58 Sr 0.14792287901382 0.63751414044538 0.59413324840870 87.620 59 Sr 0.63751414044538 0.40586675159130 0.85207712098618 87.620 60 Sr 0.63751414044538 0.59413324840870 0.14792287901382 87.620 61 Sr 0.85207712098618 0.36248585955462 0.59413324840870 87.620 62 Sr 0.36248585955462 0.59413324840870 0.85207712098618 87.620 63 Sr 0.85207712098618 0.63751414044538 0.40586675159130 87.620 64 Sr 0.14792287901382 0.36248585955462 0.40586675159130 87.620 65 Sr 0.36248585955462 0.40586675159130 0.14792287901382 87.620 66 Sr 0.35207712098618 0.90586675159130 0.13751414044538 87.620 67 Sr 0.64792287901382 0.09413324840870 0.13751414044538 87.620 68 Sr 0.86248585955462 0.35207712098618 0.09413324840870 87.620 69 Sr 0.13751414044538 0.35207712098618 0.90586675159130 87.620 70 Sr 0.09413324840870 0.13751414044538 0.64792287901382 87.620 71 Sr 0.09413324840870 0.86248585955462 0.35207712098618 87.620 72 Sr 0.40586675159130 0.14792287901382 0.36248585955462 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.489462639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.489462639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.489462639999999 Atomic positions (fractional): 1 P 0.89090418593106 0.89090418593106 0.89090418593106 30.974 > 1 2 P 0.60909581406894 0.39090418593106 0.60909581406894 30.974 > 2 3 P 0.39090418593106 0.60909581406894 0.60909581406894 30.974 > 3 4 P 0.60909581406894 0.60909581406894 0.39090418593106 30.974 > 4 5 P 0.89090418593106 0.10909581406894 0.10909581406894 30.974 > 5 6 P 0.10909581406894 0.10909581406894 0.89090418593106 30.974 > 6 7 P 0.10909581406894 0.89090418593106 0.10909581406894 30.974 > 7 8 P 0.39090418593106 0.39090418593106 0.39090418593106 30.974 > 8 9 P 0.64535990069034 0.89200606022933 0.61489929695395 30.974 > 9 10 P 0.64535990069034 0.10799393977067 0.38510070304605 30.974 > 10 11 P 0.89200606022933 0.61489929695395 0.64535990069034 30.974 > 11 12 P 0.10799393977067 0.61489929695395 0.35464009930966 30.974 > 12 13 P 0.61489929695395 0.64535990069034 0.89200606022933 30.974 > 13 14 P 0.38510070304605 0.35464009930966 0.89200606022933 30.974 > 14 15 P 0.85464009930966 0.88510070304605 0.39200606022933 30.974 > 15 16 P 0.85464009930966 0.11489929695395 0.60799393977067 30.974 > 16 17 P 0.14535990069034 0.88510070304605 0.60799393977067 30.974 > 17 18 P 0.11489929695395 0.60799393977067 0.85464009930966 30.974 > 18 19 P 0.60799393977067 0.14535990069034 0.88510070304605 30.974 > 19 20 P 0.60799393977067 0.85464009930966 0.11489929695395 30.974 > 20 21 P 0.88510070304605 0.39200606022933 0.85464009930966 30.974 > 21 22 P 0.39200606022933 0.85464009930966 0.88510070304605 30.974 > 22 23 P 0.88510070304605 0.60799393977067 0.14535990069034 30.974 > 23 24 P 0.11489929695395 0.39200606022933 0.14535990069034 30.974 > 24 25 P 0.39200606022933 0.14535990069034 0.11489929695395 30.974 > 25 26 P 0.38510070304605 0.64535990069034 0.10799393977067 30.974 > 26 27 P 0.61489929695395 0.35464009930966 0.10799393977067 30.974 > 27 28 P 0.89200606022933 0.38510070304605 0.35464009930966 30.974 > 28 29 P 0.10799393977067 0.38510070304605 0.64535990069034 30.974 > 29 30 P 0.35464009930966 0.10799393977067 0.61489929695395 30.974 > 30 31 P 0.35464009930966 0.89200606022933 0.38510070304605 30.974 > 31 32 P 0.14535990069034 0.11489929695395 0.39200606022933 30.974 > 32 33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 33 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 34 35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 35 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 36 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 37 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 38 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 39 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 40 41 Sr 0.14805256331841 0.14805256331841 0.14805256331841 87.620 > 41 42 Sr 0.35194743668159 0.64805256331841 0.35194743668159 87.620 > 42 43 Sr 0.64805256331841 0.35194743668159 0.35194743668159 87.620 > 43 44 Sr 0.35194743668159 0.35194743668159 0.64805256331841 87.620 > 44 45 Sr 0.14805256331841 0.85194743668159 0.85194743668159 87.620 > 45 46 Sr 0.85194743668159 0.85194743668159 0.14805256331841 87.620 > 46 47 Sr 0.85194743668159 0.14805256331841 0.85194743668159 87.620 > 47 48 Sr 0.64805256331841 0.64805256331841 0.64805256331841 87.620 > 48 49 Sr 0.90586675159130 0.86248585955462 0.64792287901382 87.620 > 49 50 Sr 0.90586675159130 0.13751414044538 0.35207712098618 87.620 > 50 51 Sr 0.86248585955462 0.64792287901382 0.90586675159130 87.620 > 51 52 Sr 0.13751414044538 0.64792287901382 0.09413324840870 87.620 > 52 53 Sr 0.64792287901382 0.90586675159130 0.86248585955462 87.620 > 53 54 Sr 0.35207712098618 0.09413324840870 0.86248585955462 87.620 > 54 55 Sr 0.59413324840870 0.85207712098618 0.36248585955462 87.620 > 55 56 Sr 0.59413324840870 0.14792287901382 0.63751414044538 87.620 > 56 57 Sr 0.40586675159130 0.85207712098618 0.63751414044538 87.620 > 57 58 Sr 0.14792287901382 0.63751414044538 0.59413324840870 87.620 > 58 59 Sr 0.63751414044538 0.40586675159130 0.85207712098618 87.620 > 59 60 Sr 0.63751414044538 0.59413324840870 0.14792287901382 87.620 > 60 61 Sr 0.85207712098618 0.36248585955462 0.59413324840870 87.620 > 61 62 Sr 0.36248585955462 0.59413324840870 0.85207712098618 87.620 > 62 63 Sr 0.85207712098618 0.63751414044538 0.40586675159130 87.620 > 63 64 Sr 0.14792287901382 0.36248585955462 0.40586675159130 87.620 > 64 65 Sr 0.36248585955462 0.40586675159130 0.14792287901382 87.620 > 65 66 Sr 0.35207712098618 0.90586675159130 0.13751414044538 87.620 > 66 67 Sr 0.64792287901382 0.09413324840870 0.13751414044538 87.620 > 67 68 Sr 0.86248585955462 0.35207712098618 0.09413324840870 87.620 > 68 69 Sr 0.13751414044538 0.35207712098618 0.90586675159130 87.620 > 69 70 Sr 0.09413324840870 0.13751414044538 0.64792287901382 87.620 > 70 71 Sr 0.09413324840870 0.86248585955462 0.35207712098618 87.620 > 71 72 Sr 0.40586675159130 0.14792287901382 0.36248585955462 87.620 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7621995 0.0000000 0.0000000 0.0000000 8.7621995 0.0000000 0.0000000 0.0000000 8.7621995 -------------------------- Born effective charges -------------------------- 1 P -2.9824353 -0.6755666 -0.7221408 -0.7221408 -2.9824353 -0.6755666 -0.6755666 -0.7221408 -2.9824353 2 P -2.9824353 0.7221408 -0.6755666 0.6755666 -2.9824353 0.7221408 -0.7221408 0.6755666 -2.9824353 3 P -2.9824353 0.7221408 0.6755666 0.6755666 -2.9824353 -0.7221408 0.7221408 -0.6755666 -2.9824353 4 P -2.9824353 -0.7221408 0.6755666 -0.6755666 -2.9824353 0.7221408 0.7221408 0.6755666 -2.9824353 5 P -2.9824353 0.6755666 0.7221408 0.7221408 -2.9824353 -0.6755666 0.6755666 -0.7221408 -2.9824353 6 P -2.9824353 -0.6755666 0.7221408 -0.7221408 -2.9824353 0.6755666 0.6755666 0.7221408 -2.9824353 7 P -2.9824353 0.6755666 -0.7221408 0.7221408 -2.9824353 0.6755666 -0.6755666 0.7221408 -2.9824353 8 P -2.9824353 -0.7221408 -0.6755666 -0.6755666 -2.9824353 -0.7221408 -0.7221408 -0.6755666 -2.9824353 9 P -3.0281274 -0.8036261 0.7855740 -0.8138407 -3.0313533 0.7860290 0.7884975 0.9858056 -3.1461602 10 P -3.0281274 0.8036261 -0.7855740 0.8138407 -3.0313533 0.7860290 -0.7884975 0.9858056 -3.1461602 11 P -3.0313533 0.7860290 -0.8138407 0.9858056 -3.1461602 0.7884975 -0.8036261 0.7855740 -3.0281274 12 P -3.0313533 -0.7860290 -0.8138407 -0.9858056 -3.1461602 -0.7884975 -0.8036261 -0.7855740 -3.0281274 13 P -3.1461602 0.7884975 0.9858056 0.7855740 -3.0281274 -0.8036261 0.7860290 -0.8138407 -3.0313533 14 P -3.1461602 0.7884975 -0.9858056 0.7855740 -3.0281274 0.8036261 -0.7860290 0.8138407 -3.0313533 15 P -3.0281274 0.7855740 0.8036261 0.7884975 -3.1461602 -0.9858056 0.8138407 -0.7860290 -3.0313533 16 P -3.0281274 -0.7855740 -0.8036261 -0.7884975 -3.1461602 -0.9858056 -0.8138407 -0.7860290 -3.0313533 17 P -3.0281274 -0.7855740 0.8036261 -0.7884975 -3.1461602 0.9858056 0.8138407 0.7860290 -3.0313533 18 P -3.1461602 -0.9858056 -0.7884975 -0.7860290 -3.0313533 -0.8138407 -0.7855740 -0.8036261 -3.0281274 19 P -3.0313533 0.8138407 0.7860290 0.8036261 -3.0281274 -0.7855740 0.9858056 -0.7884975 -3.1461602 20 P -3.0313533 -0.8138407 -0.7860290 -0.8036261 -3.0281274 -0.7855740 -0.9858056 -0.7884975 -3.1461602 21 P -3.1461602 -0.9858056 0.7884975 -0.7860290 -3.0313533 0.8138407 0.7855740 0.8036261 -3.0281274 22 P -3.0313533 0.8138407 -0.7860290 0.8036261 -3.0281274 0.7855740 -0.9858056 0.7884975 -3.1461602 23 P -3.1461602 0.9858056 -0.7884975 0.7860290 -3.0313533 0.8138407 -0.7855740 0.8036261 -3.0281274 24 P -3.1461602 0.9858056 0.7884975 0.7860290 -3.0313533 -0.8138407 0.7855740 -0.8036261 -3.0281274 25 P -3.0313533 -0.8138407 0.7860290 -0.8036261 -3.0281274 0.7855740 0.9858056 0.7884975 -3.1461602 26 P -3.1461602 -0.7884975 0.9858056 -0.7855740 -3.0281274 0.8036261 0.7860290 0.8138407 -3.0313533 27 P -3.1461602 -0.7884975 -0.9858056 -0.7855740 -3.0281274 -0.8036261 -0.7860290 -0.8138407 -3.0313533 28 P -3.0313533 -0.7860290 0.8138407 -0.9858056 -3.1461602 0.7884975 0.8036261 0.7855740 -3.0281274 29 P -3.0313533 0.7860290 0.8138407 0.9858056 -3.1461602 -0.7884975 0.8036261 -0.7855740 -3.0281274 30 P -3.0281274 -0.8036261 -0.7855740 -0.8138407 -3.0313533 -0.7860290 -0.7884975 -0.9858056 -3.1461602 31 P -3.0281274 0.8036261 0.7855740 0.8138407 -3.0313533 -0.7860290 0.7884975 -0.9858056 -3.1461602 32 P -3.0281274 0.7855740 -0.8036261 0.7884975 -3.1461602 0.9858056 -0.8138407 0.7860290 -3.0313533 33 Ti 2.0024087 0.0000000 -0.0000000 0.0000000 2.0024087 -0.0000000 -0.0000000 -0.0000000 2.0024087 34 Ti 2.0024087 0.0000000 -0.0000000 0.0000000 2.0024087 -0.0000000 -0.0000000 -0.0000000 2.0024087 35 Ti 2.0571584 0.0000000 -0.0000000 0.0000000 2.2684187 0.1049639 -0.0000000 -0.1049639 2.2684187 36 Ti 2.2684187 0.0000000 -0.1049639 0.0000000 2.0571584 -0.0000000 0.1049639 -0.0000000 2.2684187 37 Ti 2.2684187 0.0000000 0.1049639 0.0000000 2.0571584 -0.0000000 -0.1049639 -0.0000000 2.2684187 38 Ti 2.2684187 -0.1049639 -0.0000000 0.1049639 2.2684187 -0.0000000 -0.0000000 -0.0000000 2.0571584 39 Ti 2.2684187 0.1049639 -0.0000000 -0.1049639 2.2684187 -0.0000000 -0.0000000 -0.0000000 2.0571584 40 Ti 2.0571584 0.0000000 -0.0000000 0.0000000 2.2684187 -0.1049639 -0.0000000 0.1049639 2.2684187 41 Sr 2.5166907 -0.0511222 0.4243721 0.4243721 2.5166907 -0.0511222 -0.0511222 0.4243721 2.5166907 42 Sr 2.5166907 -0.4243721 -0.0511222 0.0511222 2.5166907 -0.4243721 0.4243721 0.0511222 2.5166907 43 Sr 2.5166907 -0.4243721 0.0511222 0.0511222 2.5166907 0.4243721 -0.4243721 -0.0511222 2.5166907 44 Sr 2.5166907 0.4243721 0.0511222 -0.0511222 2.5166907 -0.4243721 -0.4243721 0.0511222 2.5166907 45 Sr 2.5166907 0.0511222 -0.4243721 -0.4243721 2.5166907 -0.0511222 0.0511222 0.4243721 2.5166907 46 Sr 2.5166907 -0.0511222 -0.4243721 0.4243721 2.5166907 0.0511222 0.0511222 -0.4243721 2.5166907 47 Sr 2.5166907 0.0511222 0.4243721 -0.4243721 2.5166907 0.0511222 -0.0511222 -0.4243721 2.5166907 48 Sr 2.5166907 0.4243721 -0.0511222 -0.0511222 2.5166907 0.4243721 0.4243721 -0.0511222 2.5166907 49 Sr 2.4696555 -0.4038125 0.4401526 -0.0936295 2.5075832 -0.1112497 -0.0426303 -0.4558325 2.5450456 50 Sr 2.4696555 0.4038125 -0.4401526 0.0936295 2.5075832 -0.1112497 0.0426303 -0.4558325 2.5450456 51 Sr 2.5075832 -0.1112497 -0.0936295 -0.4558325 2.5450456 -0.0426303 -0.4038125 0.4401526 2.4696555 52 Sr 2.5075832 0.1112497 -0.0936295 0.4558325 2.5450456 0.0426303 -0.4038125 -0.4401526 2.4696555 53 Sr 2.5450456 -0.0426303 -0.4558325 0.4401526 2.4696555 -0.4038125 -0.1112497 -0.0936295 2.5075832 54 Sr 2.5450456 -0.0426303 0.4558325 0.4401526 2.4696555 0.4038125 0.1112497 0.0936295 2.5075832 55 Sr 2.4696555 0.4401526 0.4038125 -0.0426303 2.5450456 0.4558325 0.0936295 0.1112497 2.5075832 56 Sr 2.4696555 -0.4401526 -0.4038125 0.0426303 2.5450456 0.4558325 -0.0936295 0.1112497 2.5075832 57 Sr 2.4696555 -0.4401526 0.4038125 0.0426303 2.5450456 -0.4558325 0.0936295 -0.1112497 2.5075832 58 Sr 2.5450456 0.4558325 0.0426303 0.1112497 2.5075832 -0.0936295 -0.4401526 -0.4038125 2.4696555 59 Sr 2.5075832 0.0936295 -0.1112497 0.4038125 2.4696555 -0.4401526 -0.4558325 0.0426303 2.5450456 60 Sr 2.5075832 -0.0936295 0.1112497 -0.4038125 2.4696555 -0.4401526 0.4558325 0.0426303 2.5450456 61 Sr 2.5450456 0.4558325 -0.0426303 0.1112497 2.5075832 0.0936295 0.4401526 0.4038125 2.4696555 62 Sr 2.5075832 0.0936295 0.1112497 0.4038125 2.4696555 0.4401526 0.4558325 -0.0426303 2.5450456 63 Sr 2.5450456 -0.4558325 0.0426303 -0.1112497 2.5075832 0.0936295 -0.4401526 0.4038125 2.4696555 64 Sr 2.5450456 -0.4558325 -0.0426303 -0.1112497 2.5075832 -0.0936295 0.4401526 -0.4038125 2.4696555 65 Sr 2.5075832 -0.0936295 -0.1112497 -0.4038125 2.4696555 0.4401526 -0.4558325 -0.0426303 2.5450456 66 Sr 2.5450456 0.0426303 -0.4558325 -0.4401526 2.4696555 0.4038125 -0.1112497 0.0936295 2.5075832 67 Sr 2.5450456 0.0426303 0.4558325 -0.4401526 2.4696555 -0.4038125 0.1112497 -0.0936295 2.5075832 68 Sr 2.5075832 0.1112497 0.0936295 0.4558325 2.5450456 -0.0426303 0.4038125 0.4401526 2.4696555 69 Sr 2.5075832 -0.1112497 0.0936295 -0.4558325 2.5450456 0.0426303 0.4038125 -0.4401526 2.4696555 70 Sr 2.4696555 -0.4038125 -0.4401526 -0.0936295 2.5075832 0.1112497 0.0426303 0.4558325 2.5450456 71 Sr 2.4696555 0.4038125 0.4401526 0.0936295 2.5075832 0.1112497 -0.0426303 0.4558325 2.5450456 72 Sr 2.4696555 0.4401526 -0.4038125 -0.0426303 2.5450456 -0.4558325 -0.0936295 -0.1112497 2.5075832 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyz) 0.00000000 (yxz) 0.00000000 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:26:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:26:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.489462639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.489462639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.489462639999999 Atomic positions (fractional): 1 P 0.89090418593106 0.89090418593106 0.89090418593106 30.974 2 P 0.60909581406894 0.39090418593106 0.60909581406894 30.974 3 P 0.39090418593106 0.60909581406894 0.60909581406894 30.974 4 P 0.60909581406894 0.60909581406894 0.39090418593106 30.974 5 P 0.89090418593106 0.10909581406894 0.10909581406894 30.974 6 P 0.10909581406894 0.10909581406894 0.89090418593106 30.974 7 P 0.10909581406894 0.89090418593106 0.10909581406894 30.974 8 P 0.39090418593106 0.39090418593106 0.39090418593106 30.974 9 P 0.64535990069034 0.89200606022933 0.61489929695395 30.974 10 P 0.64535990069034 0.10799393977067 0.38510070304605 30.974 11 P 0.89200606022933 0.61489929695395 0.64535990069034 30.974 12 P 0.10799393977067 0.61489929695395 0.35464009930966 30.974 13 P 0.61489929695395 0.64535990069034 0.89200606022933 30.974 14 P 0.38510070304605 0.35464009930966 0.89200606022933 30.974 15 P 0.85464009930966 0.88510070304605 0.39200606022933 30.974 16 P 0.85464009930966 0.11489929695395 0.60799393977067 30.974 17 P 0.14535990069034 0.88510070304605 0.60799393977067 30.974 18 P 0.11489929695395 0.60799393977067 0.85464009930966 30.974 19 P 0.60799393977067 0.14535990069034 0.88510070304605 30.974 20 P 0.60799393977067 0.85464009930966 0.11489929695395 30.974 21 P 0.88510070304605 0.39200606022933 0.85464009930966 30.974 22 P 0.39200606022933 0.85464009930966 0.88510070304605 30.974 23 P 0.88510070304605 0.60799393977067 0.14535990069034 30.974 24 P 0.11489929695395 0.39200606022933 0.14535990069034 30.974 25 P 0.39200606022933 0.14535990069034 0.11489929695395 30.974 26 P 0.38510070304605 0.64535990069034 0.10799393977067 30.974 27 P 0.61489929695395 0.35464009930966 0.10799393977067 30.974 28 P 0.89200606022933 0.38510070304605 0.35464009930966 30.974 29 P 0.10799393977067 0.38510070304605 0.64535990069034 30.974 30 P 0.35464009930966 0.10799393977067 0.61489929695395 30.974 31 P 0.35464009930966 0.89200606022933 0.38510070304605 30.974 32 P 0.14535990069034 0.11489929695395 0.39200606022933 30.974 33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 41 Sr 0.14805256331841 0.14805256331841 0.14805256331841 87.620 42 Sr 0.35194743668159 0.64805256331841 0.35194743668159 87.620 43 Sr 0.64805256331841 0.35194743668159 0.35194743668159 87.620 44 Sr 0.35194743668159 0.35194743668159 0.64805256331841 87.620 45 Sr 0.14805256331841 0.85194743668159 0.85194743668159 87.620 46 Sr 0.85194743668159 0.85194743668159 0.14805256331841 87.620 47 Sr 0.85194743668159 0.14805256331841 0.85194743668159 87.620 48 Sr 0.64805256331841 0.64805256331841 0.64805256331841 87.620 49 Sr 0.90586675159130 0.86248585955462 0.64792287901382 87.620 50 Sr 0.90586675159130 0.13751414044538 0.35207712098618 87.620 51 Sr 0.86248585955462 0.64792287901382 0.90586675159130 87.620 52 Sr 0.13751414044538 0.64792287901382 0.09413324840870 87.620 53 Sr 0.64792287901382 0.90586675159130 0.86248585955462 87.620 54 Sr 0.35207712098618 0.09413324840870 0.86248585955462 87.620 55 Sr 0.59413324840870 0.85207712098618 0.36248585955462 87.620 56 Sr 0.59413324840870 0.14792287901382 0.63751414044538 87.620 57 Sr 0.40586675159130 0.85207712098618 0.63751414044538 87.620 58 Sr 0.14792287901382 0.63751414044538 0.59413324840870 87.620 59 Sr 0.63751414044538 0.40586675159130 0.85207712098618 87.620 60 Sr 0.63751414044538 0.59413324840870 0.14792287901382 87.620 61 Sr 0.85207712098618 0.36248585955462 0.59413324840870 87.620 62 Sr 0.36248585955462 0.59413324840870 0.85207712098618 87.620 63 Sr 0.85207712098618 0.63751414044538 0.40586675159130 87.620 64 Sr 0.14792287901382 0.36248585955462 0.40586675159130 87.620 65 Sr 0.36248585955462 0.40586675159130 0.14792287901382 87.620 66 Sr 0.35207712098618 0.90586675159130 0.13751414044538 87.620 67 Sr 0.64792287901382 0.09413324840870 0.13751414044538 87.620 68 Sr 0.86248585955462 0.35207712098618 0.09413324840870 87.620 69 Sr 0.13751414044538 0.35207712098618 0.90586675159130 87.620 70 Sr 0.09413324840870 0.13751414044538 0.64792287901382 87.620 71 Sr 0.09413324840870 0.86248585955462 0.35207712098618 87.620 72 Sr 0.40586675159130 0.14792287901382 0.36248585955462 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.489462639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.489462639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.489462639999999 Atomic positions (fractional): 1 P 0.89090418593106 0.89090418593106 0.89090418593106 30.974 > 1 2 P 0.60909581406894 0.39090418593106 0.60909581406894 30.974 > 2 3 P 0.39090418593106 0.60909581406894 0.60909581406894 30.974 > 3 4 P 0.60909581406894 0.60909581406894 0.39090418593106 30.974 > 4 5 P 0.89090418593106 0.10909581406894 0.10909581406894 30.974 > 5 6 P 0.10909581406894 0.10909581406894 0.89090418593106 30.974 > 6 7 P 0.10909581406894 0.89090418593106 0.10909581406894 30.974 > 7 8 P 0.39090418593106 0.39090418593106 0.39090418593106 30.974 > 8 9 P 0.64535990069034 0.89200606022933 0.61489929695395 30.974 > 9 10 P 0.64535990069034 0.10799393977067 0.38510070304605 30.974 > 10 11 P 0.89200606022933 0.61489929695395 0.64535990069034 30.974 > 11 12 P 0.10799393977067 0.61489929695395 0.35464009930966 30.974 > 12 13 P 0.61489929695395 0.64535990069034 0.89200606022933 30.974 > 13 14 P 0.38510070304605 0.35464009930966 0.89200606022933 30.974 > 14 15 P 0.85464009930966 0.88510070304605 0.39200606022933 30.974 > 15 16 P 0.85464009930966 0.11489929695395 0.60799393977067 30.974 > 16 17 P 0.14535990069034 0.88510070304605 0.60799393977067 30.974 > 17 18 P 0.11489929695395 0.60799393977067 0.85464009930966 30.974 > 18 19 P 0.60799393977067 0.14535990069034 0.88510070304605 30.974 > 19 20 P 0.60799393977067 0.85464009930966 0.11489929695395 30.974 > 20 21 P 0.88510070304605 0.39200606022933 0.85464009930966 30.974 > 21 22 P 0.39200606022933 0.85464009930966 0.88510070304605 30.974 > 22 23 P 0.88510070304605 0.60799393977067 0.14535990069034 30.974 > 23 24 P 0.11489929695395 0.39200606022933 0.14535990069034 30.974 > 24 25 P 0.39200606022933 0.14535990069034 0.11489929695395 30.974 > 25 26 P 0.38510070304605 0.64535990069034 0.10799393977067 30.974 > 26 27 P 0.61489929695395 0.35464009930966 0.10799393977067 30.974 > 27 28 P 0.89200606022933 0.38510070304605 0.35464009930966 30.974 > 28 29 P 0.10799393977067 0.38510070304605 0.64535990069034 30.974 > 29 30 P 0.35464009930966 0.10799393977067 0.61489929695395 30.974 > 30 31 P 0.35464009930966 0.89200606022933 0.38510070304605 30.974 > 31 32 P 0.14535990069034 0.11489929695395 0.39200606022933 30.974 > 32 33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 33 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 34 35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 35 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 36 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 37 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 38 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 39 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 40 41 Sr 0.14805256331841 0.14805256331841 0.14805256331841 87.620 > 41 42 Sr 0.35194743668159 0.64805256331841 0.35194743668159 87.620 > 42 43 Sr 0.64805256331841 0.35194743668159 0.35194743668159 87.620 > 43 44 Sr 0.35194743668159 0.35194743668159 0.64805256331841 87.620 > 44 45 Sr 0.14805256331841 0.85194743668159 0.85194743668159 87.620 > 45 46 Sr 0.85194743668159 0.85194743668159 0.14805256331841 87.620 > 46 47 Sr 0.85194743668159 0.14805256331841 0.85194743668159 87.620 > 47 48 Sr 0.64805256331841 0.64805256331841 0.64805256331841 87.620 > 48 49 Sr 0.90586675159130 0.86248585955462 0.64792287901382 87.620 > 49 50 Sr 0.90586675159130 0.13751414044538 0.35207712098618 87.620 > 50 51 Sr 0.86248585955462 0.64792287901382 0.90586675159130 87.620 > 51 52 Sr 0.13751414044538 0.64792287901382 0.09413324840870 87.620 > 52 53 Sr 0.64792287901382 0.90586675159130 0.86248585955462 87.620 > 53 54 Sr 0.35207712098618 0.09413324840870 0.86248585955462 87.620 > 54 55 Sr 0.59413324840870 0.85207712098618 0.36248585955462 87.620 > 55 56 Sr 0.59413324840870 0.14792287901382 0.63751414044538 87.620 > 56 57 Sr 0.40586675159130 0.85207712098618 0.63751414044538 87.620 > 57 58 Sr 0.14792287901382 0.63751414044538 0.59413324840870 87.620 > 58 59 Sr 0.63751414044538 0.40586675159130 0.85207712098618 87.620 > 59 60 Sr 0.63751414044538 0.59413324840870 0.14792287901382 87.620 > 60 61 Sr 0.85207712098618 0.36248585955462 0.59413324840870 87.620 > 61 62 Sr 0.36248585955462 0.59413324840870 0.85207712098618 87.620 > 62 63 Sr 0.85207712098618 0.63751414044538 0.40586675159130 87.620 > 63 64 Sr 0.14792287901382 0.36248585955462 0.40586675159130 87.620 > 64 65 Sr 0.36248585955462 0.40586675159130 0.14792287901382 87.620 > 65 66 Sr 0.35207712098618 0.90586675159130 0.13751414044538 87.620 > 66 67 Sr 0.64792287901382 0.09413324840870 0.13751414044538 87.620 > 67 68 Sr 0.86248585955462 0.35207712098618 0.09413324840870 87.620 > 68 69 Sr 0.13751414044538 0.35207712098618 0.90586675159130 87.620 > 69 70 Sr 0.09413324840870 0.13751414044538 0.64792287901382 87.620 > 70 71 Sr 0.09413324840870 0.86248585955462 0.35207712098618 87.620 > 71 72 Sr 0.40586675159130 0.14792287901382 0.36248585955462 87.620 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.7621995 0.0000000 0.0000000 0.0000000 8.7621995 0.0000000 0.0000000 0.0000000 8.7621995 -------------------------- Born effective charges -------------------------- 1 P -2.9824353 -0.6755666 -0.7221408 -0.7221408 -2.9824353 -0.6755666 -0.6755666 -0.7221408 -2.9824353 2 P -2.9824353 0.7221408 -0.6755666 0.6755666 -2.9824353 0.7221408 -0.7221408 0.6755666 -2.9824353 3 P -2.9824353 0.7221408 0.6755666 0.6755666 -2.9824353 -0.7221408 0.7221408 -0.6755666 -2.9824353 4 P -2.9824353 -0.7221408 0.6755666 -0.6755666 -2.9824353 0.7221408 0.7221408 0.6755666 -2.9824353 5 P -2.9824353 0.6755666 0.7221408 0.7221408 -2.9824353 -0.6755666 0.6755666 -0.7221408 -2.9824353 6 P -2.9824353 -0.6755666 0.7221408 -0.7221408 -2.9824353 0.6755666 0.6755666 0.7221408 -2.9824353 7 P -2.9824353 0.6755666 -0.7221408 0.7221408 -2.9824353 0.6755666 -0.6755666 0.7221408 -2.9824353 8 P -2.9824353 -0.7221408 -0.6755666 -0.6755666 -2.9824353 -0.7221408 -0.7221408 -0.6755666 -2.9824353 9 P -3.0281274 -0.8036261 0.7855740 -0.8138407 -3.0313533 0.7860290 0.7884975 0.9858056 -3.1461602 10 P -3.0281274 0.8036261 -0.7855740 0.8138407 -3.0313533 0.7860290 -0.7884975 0.9858056 -3.1461602 11 P -3.0313533 0.7860290 -0.8138407 0.9858056 -3.1461602 0.7884975 -0.8036261 0.7855740 -3.0281274 12 P -3.0313533 -0.7860290 -0.8138407 -0.9858056 -3.1461602 -0.7884975 -0.8036261 -0.7855740 -3.0281274 13 P -3.1461602 0.7884975 0.9858056 0.7855740 -3.0281274 -0.8036261 0.7860290 -0.8138407 -3.0313533 14 P -3.1461602 0.7884975 -0.9858056 0.7855740 -3.0281274 0.8036261 -0.7860290 0.8138407 -3.0313533 15 P -3.0281274 0.7855740 0.8036261 0.7884975 -3.1461602 -0.9858056 0.8138407 -0.7860290 -3.0313533 16 P -3.0281274 -0.7855740 -0.8036261 -0.7884975 -3.1461602 -0.9858056 -0.8138407 -0.7860290 -3.0313533 17 P -3.0281274 -0.7855740 0.8036261 -0.7884975 -3.1461602 0.9858056 0.8138407 0.7860290 -3.0313533 18 P -3.1461602 -0.9858056 -0.7884975 -0.7860290 -3.0313533 -0.8138407 -0.7855740 -0.8036261 -3.0281274 19 P -3.0313533 0.8138407 0.7860290 0.8036261 -3.0281274 -0.7855740 0.9858056 -0.7884975 -3.1461602 20 P -3.0313533 -0.8138407 -0.7860290 -0.8036261 -3.0281274 -0.7855740 -0.9858056 -0.7884975 -3.1461602 21 P -3.1461602 -0.9858056 0.7884975 -0.7860290 -3.0313533 0.8138407 0.7855740 0.8036261 -3.0281274 22 P -3.0313533 0.8138407 -0.7860290 0.8036261 -3.0281274 0.7855740 -0.9858056 0.7884975 -3.1461602 23 P -3.1461602 0.9858056 -0.7884975 0.7860290 -3.0313533 0.8138407 -0.7855740 0.8036261 -3.0281274 24 P -3.1461602 0.9858056 0.7884975 0.7860290 -3.0313533 -0.8138407 0.7855740 -0.8036261 -3.0281274 25 P -3.0313533 -0.8138407 0.7860290 -0.8036261 -3.0281274 0.7855740 0.9858056 0.7884975 -3.1461602 26 P -3.1461602 -0.7884975 0.9858056 -0.7855740 -3.0281274 0.8036261 0.7860290 0.8138407 -3.0313533 27 P -3.1461602 -0.7884975 -0.9858056 -0.7855740 -3.0281274 -0.8036261 -0.7860290 -0.8138407 -3.0313533 28 P -3.0313533 -0.7860290 0.8138407 -0.9858056 -3.1461602 0.7884975 0.8036261 0.7855740 -3.0281274 29 P -3.0313533 0.7860290 0.8138407 0.9858056 -3.1461602 -0.7884975 0.8036261 -0.7855740 -3.0281274 30 P -3.0281274 -0.8036261 -0.7855740 -0.8138407 -3.0313533 -0.7860290 -0.7884975 -0.9858056 -3.1461602 31 P -3.0281274 0.8036261 0.7855740 0.8138407 -3.0313533 -0.7860290 0.7884975 -0.9858056 -3.1461602 32 P -3.0281274 0.7855740 -0.8036261 0.7884975 -3.1461602 0.9858056 -0.8138407 0.7860290 -3.0313533 33 Ti 2.0024087 0.0000000 -0.0000000 0.0000000 2.0024087 -0.0000000 -0.0000000 -0.0000000 2.0024087 34 Ti 2.0024087 0.0000000 -0.0000000 0.0000000 2.0024087 -0.0000000 -0.0000000 -0.0000000 2.0024087 35 Ti 2.0571584 0.0000000 -0.0000000 0.0000000 2.2684187 0.1049639 -0.0000000 -0.1049639 2.2684187 36 Ti 2.2684187 0.0000000 -0.1049639 0.0000000 2.0571584 -0.0000000 0.1049639 -0.0000000 2.2684187 37 Ti 2.2684187 0.0000000 0.1049639 0.0000000 2.0571584 -0.0000000 -0.1049639 -0.0000000 2.2684187 38 Ti 2.2684187 -0.1049639 -0.0000000 0.1049639 2.2684187 -0.0000000 -0.0000000 -0.0000000 2.0571584 39 Ti 2.2684187 0.1049639 -0.0000000 -0.1049639 2.2684187 -0.0000000 -0.0000000 -0.0000000 2.0571584 40 Ti 2.0571584 0.0000000 -0.0000000 0.0000000 2.2684187 -0.1049639 -0.0000000 0.1049639 2.2684187 41 Sr 2.5166907 -0.0511222 0.4243721 0.4243721 2.5166907 -0.0511222 -0.0511222 0.4243721 2.5166907 42 Sr 2.5166907 -0.4243721 -0.0511222 0.0511222 2.5166907 -0.4243721 0.4243721 0.0511222 2.5166907 43 Sr 2.5166907 -0.4243721 0.0511222 0.0511222 2.5166907 0.4243721 -0.4243721 -0.0511222 2.5166907 44 Sr 2.5166907 0.4243721 0.0511222 -0.0511222 2.5166907 -0.4243721 -0.4243721 0.0511222 2.5166907 45 Sr 2.5166907 0.0511222 -0.4243721 -0.4243721 2.5166907 -0.0511222 0.0511222 0.4243721 2.5166907 46 Sr 2.5166907 -0.0511222 -0.4243721 0.4243721 2.5166907 0.0511222 0.0511222 -0.4243721 2.5166907 47 Sr 2.5166907 0.0511222 0.4243721 -0.4243721 2.5166907 0.0511222 -0.0511222 -0.4243721 2.5166907 48 Sr 2.5166907 0.4243721 -0.0511222 -0.0511222 2.5166907 0.4243721 0.4243721 -0.0511222 2.5166907 49 Sr 2.4696555 -0.4038125 0.4401526 -0.0936295 2.5075832 -0.1112497 -0.0426303 -0.4558325 2.5450456 50 Sr 2.4696555 0.4038125 -0.4401526 0.0936295 2.5075832 -0.1112497 0.0426303 -0.4558325 2.5450456 51 Sr 2.5075832 -0.1112497 -0.0936295 -0.4558325 2.5450456 -0.0426303 -0.4038125 0.4401526 2.4696555 52 Sr 2.5075832 0.1112497 -0.0936295 0.4558325 2.5450456 0.0426303 -0.4038125 -0.4401526 2.4696555 53 Sr 2.5450456 -0.0426303 -0.4558325 0.4401526 2.4696555 -0.4038125 -0.1112497 -0.0936295 2.5075832 54 Sr 2.5450456 -0.0426303 0.4558325 0.4401526 2.4696555 0.4038125 0.1112497 0.0936295 2.5075832 55 Sr 2.4696555 0.4401526 0.4038125 -0.0426303 2.5450456 0.4558325 0.0936295 0.1112497 2.5075832 56 Sr 2.4696555 -0.4401526 -0.4038125 0.0426303 2.5450456 0.4558325 -0.0936295 0.1112497 2.5075832 57 Sr 2.4696555 -0.4401526 0.4038125 0.0426303 2.5450456 -0.4558325 0.0936295 -0.1112497 2.5075832 58 Sr 2.5450456 0.4558325 0.0426303 0.1112497 2.5075832 -0.0936295 -0.4401526 -0.4038125 2.4696555 59 Sr 2.5075832 0.0936295 -0.1112497 0.4038125 2.4696555 -0.4401526 -0.4558325 0.0426303 2.5450456 60 Sr 2.5075832 -0.0936295 0.1112497 -0.4038125 2.4696555 -0.4401526 0.4558325 0.0426303 2.5450456 61 Sr 2.5450456 0.4558325 -0.0426303 0.1112497 2.5075832 0.0936295 0.4401526 0.4038125 2.4696555 62 Sr 2.5075832 0.0936295 0.1112497 0.4038125 2.4696555 0.4401526 0.4558325 -0.0426303 2.5450456 63 Sr 2.5450456 -0.4558325 0.0426303 -0.1112497 2.5075832 0.0936295 -0.4401526 0.4038125 2.4696555 64 Sr 2.5450456 -0.4558325 -0.0426303 -0.1112497 2.5075832 -0.0936295 0.4401526 -0.4038125 2.4696555 65 Sr 2.5075832 -0.0936295 -0.1112497 -0.4038125 2.4696555 0.4401526 -0.4558325 -0.0426303 2.5450456 66 Sr 2.5450456 0.0426303 -0.4558325 -0.4401526 2.4696555 0.4038125 -0.1112497 0.0936295 2.5075832 67 Sr 2.5450456 0.0426303 0.4558325 -0.4401526 2.4696555 -0.4038125 0.1112497 -0.0936295 2.5075832 68 Sr 2.5075832 0.1112497 0.0936295 0.4558325 2.5450456 -0.0426303 0.4038125 0.4401526 2.4696555 69 Sr 2.5075832 -0.1112497 0.0936295 -0.4558325 2.5450456 0.0426303 0.4038125 -0.4401526 2.4696555 70 Sr 2.4696555 -0.4038125 -0.4401526 -0.0936295 2.5075832 0.1112497 0.0426303 0.4558325 2.5450456 71 Sr 2.4696555 0.4038125 0.4401526 0.0936295 2.5075832 0.1112497 -0.0426303 0.4558325 2.5450456 72 Sr 2.4696555 0.4401526 -0.4038125 -0.0426303 2.5450456 -0.4558325 -0.0936295 -0.1112497 2.5075832 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyz) 0.00000000 (yxz) 0.00000000 (yzx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.33, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 -0.000 0.000) 0.000 1.859 ( 0.000 -0.000 0.000) 0.000 1.859 ( -0.000 0.000 0.000) 0.000 1.859 ( -0.000 -0.000 0.000) 0.000 1.887 ( 0.000 -0.000 0.000) 0.000 1.887 ( 0.000 -0.000 0.000) 0.000 1.887 ( 0.000 -0.000 0.000) 0.000 2.205 ( 0.000 -0.000 0.000) 0.000 2.205 ( 0.000 -0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 -0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.309 ( -0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.369 ( -0.000 -0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 -0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 -0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.522 ( -0.000 -0.000 0.000) 0.000 2.522 ( -0.000 0.000 0.000) 0.000 2.528 ( 0.000 -0.000 0.000) 0.000 2.528 ( 0.000 -0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 -0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 -0.000 0.000) 0.000 2.652 ( 0.000 -0.000 0.000) 0.000 2.654 ( -0.000 -0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.654 ( -0.000 -0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.706 ( -0.000 -0.000 0.000) 0.000 2.706 ( -0.000 -0.000 0.000) 0.000 2.706 ( 0.000 -0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 -0.000 0.000) 0.000 2.818 ( 0.000 -0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 -0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 -0.000 0.000) 0.000 2.911 ( 0.000 -0.000 0.000) 0.000 2.935 ( 0.000 -0.000 0.000) 0.000 2.935 ( 0.000 -0.000 0.000) 0.000 2.935 ( 0.000 -0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 -0.000 0.000) 0.000 3.133 ( 0.000 -0.000 0.000) 0.000 3.133 ( 0.000 -0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.166 ( -0.000 0.000 0.000) 0.000 3.249 ( 0.000 -0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 -0.000 0.000) 0.000 3.299 ( 0.000 -0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.378 ( -0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 -0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 -0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 -0.000 0.000) 0.000 3.511 ( 0.000 -0.000 0.000) 0.000 3.561 ( -0.000 -0.000 0.000) 0.000 3.638 ( 0.000 -0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.670 ( -0.000 -0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.729 ( -0.000 0.000 0.000) 0.000 3.729 ( 0.000 -0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 -0.000 0.000) 0.000 4.040 ( -0.000 -0.000 0.000) 0.000 4.215 ( -0.000 -0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.666 ( 0.000 -0.000 0.000) 0.000 4.666 ( 0.000 -0.000 0.000) 0.000 4.666 ( -0.000 -0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 -0.000 0.000) 0.000 4.795 ( 0.000 0.000 0.000) 0.000 4.795 ( 0.000 -0.000 0.000) 0.000 4.800 ( 0.000 -0.000 0.000) 0.000 4.800 ( 0.000 0.000 0.000) 0.000 4.800 ( -0.000 -0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 -0.000 0.000) 0.000 4.856 ( 0.000 -0.000 0.000) 0.000 4.921 ( 0.000 -0.000 0.000) 0.000 4.921 ( 0.000 0.000 0.000) 0.000 4.921 ( -0.000 -0.000 0.000) 0.000 4.944 ( 0.000 -0.000 0.000) 0.000 4.944 ( 0.000 0.000 0.000) 0.000 4.944 ( 0.000 -0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.991 ( 0.000 -0.000 0.000) 0.000 4.991 ( 0.000 -0.000 0.000) 0.000 4.991 ( 0.000 -0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 -0.000 0.000) 0.000 5.014 ( 0.000 -0.000 0.000) 0.000 5.077 ( 0.000 0.000 0.000) 0.000 5.077 ( 0.000 -0.000 0.000) 0.000 5.077 ( 0.000 0.000 0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 -0.000 0.000) 0.000 5.120 ( 0.000 -0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.203 ( 0.000 -0.000 0.000) 0.000 5.203 ( 0.000 0.000 0.000) 0.000 5.203 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 -0.000 0.000) 0.000 5.238 ( -0.000 -0.000 0.000) 0.000 5.270 ( 0.000 -0.000 0.000) 0.000 5.270 ( 0.000 -0.000 0.000) 0.000 5.296 ( 0.000 0.000 0.000) 0.000 5.874 ( 0.000 -0.000 0.000) 0.000 5.874 ( 0.000 0.000 0.000) 0.000 5.913 ( 0.000 0.000 0.000) 0.000 5.913 ( -0.000 -0.000 0.000) 0.000 5.913 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 5.972 ( 0.000 -0.000 0.000) 0.000 5.972 ( 0.000 0.000 0.000) 0.000 5.972 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.021 ( 0.000 0.000 0.000) 0.000 6.031 ( 0.000 0.000 0.000) 0.000 6.031 ( 0.000 0.000 0.000) 0.000 6.162 ( 0.000 0.000 0.000) 0.000 6.162 ( 0.000 0.000 0.000) 0.000 6.162 ( 0.000 0.000 0.000) 0.000 6.178 ( 0.000 0.000 0.000) 0.000 6.178 ( 0.000 0.000 0.000) 0.000 6.178 ( 0.000 0.000 0.000) 0.000 6.198 ( -0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.223 ( 0.000 0.000 0.000) 0.000 6.223 ( 0.000 0.000 0.000) 0.000 6.223 ( 0.000 0.000 0.000) 0.000 6.302 ( 0.000 -0.000 0.000) 0.000 6.423 ( -0.000 -0.000 0.000) 0.000 6.423 ( 0.000 -0.000 0.000) 0.000 6.423 ( -0.000 -0.000 0.000) 0.000 6.433 ( 0.000 0.000 0.000) 0.000 6.433 ( -0.000 0.000 0.000) 0.000 6.483 ( 0.000 0.000 0.000) 0.000 6.507 ( 0.000 -0.000 0.000) 0.000 6.507 ( -0.000 -0.000 0.000) 0.000 6.507 ( 0.000 0.000 0.000) 0.000 6.673 ( 0.000 -0.000 0.000) 0.000 6.673 ( -0.000 -0.000 0.000) 0.000 6.673 ( 0.000 -0.000 0.000) 0.000 10.751 ( 0.000 -0.000 0.000) 0.000 10.821 ( 0.000 -0.000 0.000) 0.000 10.821 ( 0.000 0.000 0.000) 0.000 10.849 ( 0.000 -0.000 0.000) 0.000 10.894 ( 0.000 0.000 0.000) 0.000 10.894 ( -0.000 0.000 0.000) 0.000 10.894 ( 0.000 0.000 0.000) 0.000 10.899 ( 0.000 -0.000 0.000) 0.000 11.392 ( 0.000 -0.000 0.000) 0.000 11.392 ( -0.000 0.000 0.000) 0.000 11.392 ( 0.000 0.000 0.000) 0.000 11.476 ( 0.000 0.000 0.000) 0.000 11.476 ( 0.000 0.000 0.000) 0.000 11.476 ( 0.000 -0.000 0.000) 0.000 11.570 ( 0.000 -0.000 0.000) 0.000 11.570 ( 0.000 0.000 0.000) 0.000 11.570 ( 0.000 0.000 0.000) 0.000 11.717 ( -0.000 0.000 0.000) 0.000 11.717 ( 0.000 0.000 0.000) 0.000 11.717 ( -0.000 -0.000 0.000) 0.000 11.735 ( 0.000 0.000 0.000) 0.000 11.735 ( 0.000 0.000 0.000) 0.000 11.735 ( 0.000 0.000 0.000) 0.000 11.769 ( -0.000 0.000 0.000) 0.000 11.769 ( -0.000 -0.000 0.000) 0.000 11.814 ( 0.000 0.000 0.000) 0.000 11.820 ( 0.000 0.000 0.000) 0.000 11.820 ( -0.000 -0.000 0.000) 0.000 11.820 ( 0.000 -0.000 0.000) 0.000 12.256 ( 0.000 -0.000 0.000) 0.000 12.256 ( 0.000 -0.000 0.000) 0.000 12.256 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 25.479 0.000 0.000) 25.479 0.525 ( 25.479 0.000 0.000) 25.479 1.006 ( 48.650 0.000 0.000) 48.650 1.393 ( -15.845 0.000 0.000) 15.845 1.393 ( -15.845 0.000 0.000) 15.845 1.706 ( 10.218 0.000 0.000) 10.218 1.716 ( 7.990 0.000 0.000) 7.990 1.716 ( 7.990 0.000 0.000) 7.990 1.753 ( 12.458 0.000 0.000) 12.458 1.841 ( 3.737 0.000 0.000) 3.737 1.841 ( 3.737 0.000 0.000) 3.737 1.907 ( 1.869 0.000 0.000) 1.869 1.922 ( 5.934 0.000 0.000) 5.934 1.998 ( 2.698 0.000 0.000) 2.698 1.998 ( 2.698 0.000 0.000) 2.698 2.126 ( -5.772 0.000 0.000) 5.772 2.177 ( -2.980 0.000 0.000) 2.980 2.196 ( -8.183 0.000 0.000) 8.183 2.196 ( -8.183 0.000 0.000) 8.183 2.214 ( -6.474 0.000 0.000) 6.474 2.279 ( -3.485 0.000 0.000) 3.485 2.281 ( -1.757 0.000 0.000) 1.757 2.281 ( -1.757 0.000 0.000) 1.757 2.323 ( -4.884 0.000 0.000) 4.884 2.365 ( -0.461 0.000 0.000) 0.461 2.365 ( -0.461 0.000 0.000) 0.461 2.368 ( -1.855 0.000 0.000) 1.855 2.423 ( -1.302 0.000 0.000) 1.302 2.423 ( -1.302 0.000 0.000) 1.302 2.425 ( 0.284 0.000 0.000) 0.284 2.454 ( -1.931 0.000 0.000) 1.931 2.454 ( -1.931 0.000 0.000) 1.931 2.456 ( 3.912 0.000 0.000) 3.912 2.482 ( -3.185 0.000 0.000) 3.185 2.510 ( 0.954 0.000 0.000) 0.954 2.527 ( -0.314 0.000 0.000) 0.314 2.527 ( -0.314 0.000 0.000) 0.314 2.527 ( -0.131 0.000 0.000) 0.131 2.554 ( -3.285 0.000 0.000) 3.285 2.609 ( -1.869 0.000 0.000) 1.869 2.609 ( -2.821 0.000 0.000) 2.821 2.609 ( 1.625 0.000 0.000) 1.625 2.623 ( 1.042 0.000 0.000) 1.042 2.654 ( -1.799 0.000 0.000) 1.799 2.654 ( -1.799 0.000 0.000) 1.799 2.670 ( -1.191 0.000 0.000) 1.191 2.680 ( -2.340 0.000 0.000) 2.340 2.713 ( 2.506 0.000 0.000) 2.506 2.723 ( 0.418 0.000 0.000) 0.418 2.723 ( 0.418 0.000 0.000) 0.418 2.787 ( 0.417 0.000 0.000) 0.417 2.787 ( 0.417 0.000 0.000) 0.417 2.815 ( -5.851 0.000 0.000) 5.851 2.828 ( 0.556 0.000 0.000) 0.556 2.828 ( 0.556 0.000 0.000) 0.556 2.833 ( -6.851 0.000 0.000) 6.851 2.843 ( -4.569 0.000 0.000) 4.569 2.897 ( 3.623 0.000 0.000) 3.623 2.945 ( -1.486 0.000 0.000) 1.486 2.978 ( -13.906 0.000 0.000) 13.906 2.987 ( 2.411 0.000 0.000) 2.411 2.987 ( 2.411 0.000 0.000) 2.411 3.044 ( -6.524 0.000 0.000) 6.524 3.049 ( -0.591 0.000 0.000) 0.591 3.170 ( 0.554 0.000 0.000) 0.554 3.190 ( 2.399 0.000 0.000) 2.399 3.190 ( 2.399 0.000 0.000) 2.399 3.262 ( 6.108 0.000 0.000) 6.108 3.271 ( 3.005 0.000 0.000) 3.005 3.271 ( 3.005 0.000 0.000) 3.005 3.285 ( -0.847 0.000 0.000) 0.847 3.340 ( 2.071 0.000 0.000) 2.071 3.366 ( -0.920 0.000 0.000) 0.920 3.366 ( -0.920 0.000 0.000) 0.920 3.393 ( 2.141 0.000 0.000) 2.141 3.444 ( 2.890 0.000 0.000) 2.890 3.444 ( 2.890 0.000 0.000) 2.890 3.496 ( 1.712 0.000 0.000) 1.712 3.534 ( 2.113 0.000 0.000) 2.113 3.534 ( 2.113 0.000 0.000) 2.113 3.547 ( 5.988 0.000 0.000) 5.988 3.550 ( 2.682 0.000 0.000) 2.682 3.633 ( -0.667 0.000 0.000) 0.667 3.660 ( -0.729 0.000 0.000) 0.729 3.660 ( -0.729 0.000 0.000) 0.729 3.675 ( 1.117 0.000 0.000) 1.117 3.678 ( -4.247 0.000 0.000) 4.247 3.759 ( 6.391 0.000 0.000) 6.391 3.781 ( 1.487 0.000 0.000) 1.487 3.824 ( -3.603 0.000 0.000) 3.603 3.862 ( 0.129 0.000 0.000) 0.129 3.959 ( -5.164 0.000 0.000) 5.164 4.042 ( 1.619 0.000 0.000) 1.619 4.191 ( -1.866 0.000 0.000) 1.866 4.191 ( -1.866 0.000 0.000) 1.866 4.219 ( -1.517 0.000 0.000) 1.517 4.676 ( 0.955 0.000 0.000) 0.955 4.676 ( 0.955 0.000 0.000) 0.955 4.688 ( 2.035 0.000 0.000) 2.035 4.765 ( -1.880 0.000 0.000) 1.880 4.765 ( -1.880 0.000 0.000) 1.880 4.775 ( -1.714 0.000 0.000) 1.714 4.783 ( -0.455 0.000 0.000) 0.455 4.793 ( 0.455 0.000 0.000) 0.455 4.793 ( 0.455 0.000 0.000) 0.455 4.809 ( 2.047 0.000 0.000) 2.047 4.838 ( -1.841 0.000 0.000) 1.841 4.859 ( -0.063 0.000 0.000) 0.063 4.859 ( -0.063 0.000 0.000) 0.063 4.911 ( 1.933 0.000 0.000) 1.933 4.915 ( -1.994 0.000 0.000) 1.994 4.915 ( -1.994 0.000 0.000) 1.994 4.929 ( 0.759 0.000 0.000) 0.759 4.932 ( -0.723 0.000 0.000) 0.723 4.932 ( -0.723 0.000 0.000) 0.723 4.949 ( 0.028 0.000 0.000) 0.028 4.955 ( -4.079 0.000 0.000) 4.079 4.961 ( -0.660 0.000 0.000) 0.660 4.961 ( -0.660 0.000 0.000) 0.660 4.984 ( 0.793 0.000 0.000) 0.793 4.984 ( 0.793 0.000 0.000) 0.793 4.999 ( -0.004 0.000 0.000) 0.004 5.029 ( 1.600 0.000 0.000) 1.600 5.029 ( 1.600 0.000 0.000) 1.600 5.054 ( -1.193 0.000 0.000) 1.193 5.059 ( -4.034 0.000 0.000) 4.034 5.060 ( 0.322 0.000 0.000) 0.322 5.060 ( 0.322 0.000 0.000) 0.322 5.091 ( -1.393 0.000 0.000) 1.393 5.103 ( -0.499 0.000 0.000) 0.499 5.103 ( -0.499 0.000 0.000) 0.499 5.118 ( -3.200 0.000 0.000) 3.200 5.145 ( -0.641 0.000 0.000) 0.641 5.145 ( -0.641 0.000 0.000) 0.641 5.152 ( 1.089 0.000 0.000) 1.089 5.184 ( 0.789 0.000 0.000) 0.789 5.188 ( 0.237 0.000 0.000) 0.237 5.188 ( 0.237 0.000 0.000) 0.237 5.233 ( -0.437 0.000 0.000) 0.437 5.233 ( -0.437 0.000 0.000) 0.437 5.303 ( 1.354 0.000 0.000) 1.354 5.316 ( 2.081 0.000 0.000) 2.081 5.463 ( 11.043 0.000 0.000) 11.043 5.843 ( -3.473 0.000 0.000) 3.473 5.882 ( 0.473 0.000 0.000) 0.473 5.883 ( 0.622 0.000 0.000) 0.622 5.884 ( -2.443 0.000 0.000) 2.443 5.884 ( -2.443 0.000 0.000) 2.443 5.905 ( -2.935 0.000 0.000) 2.935 5.927 ( -0.762 0.000 0.000) 0.762 5.953 ( -1.798 0.000 0.000) 1.798 5.965 ( -0.348 0.000 0.000) 0.348 5.974 ( 1.349 0.000 0.000) 1.349 5.974 ( 1.349 0.000 0.000) 1.349 6.003 ( -0.864 0.000 0.000) 0.864 6.009 ( 0.430 0.000 0.000) 0.430 6.009 ( 0.430 0.000 0.000) 0.430 6.016 ( -1.730 0.000 0.000) 1.730 6.033 ( 1.054 0.000 0.000) 1.054 6.108 ( -3.919 0.000 0.000) 3.919 6.144 ( -1.732 0.000 0.000) 1.732 6.144 ( -1.732 0.000 0.000) 1.732 6.159 ( 1.000 0.000 0.000) 1.000 6.199 ( -0.019 0.000 0.000) 0.019 6.221 ( 2.434 0.000 0.000) 2.434 6.242 ( 4.315 0.000 0.000) 4.315 6.242 ( 4.315 0.000 0.000) 4.315 6.250 ( 0.989 0.000 0.000) 0.989 6.261 ( 3.551 0.000 0.000) 3.551 6.261 ( 3.551 0.000 0.000) 3.551 6.327 ( 1.679 0.000 0.000) 1.679 6.347 ( 2.483 0.000 0.000) 2.483 6.404 ( -2.279 0.000 0.000) 2.279 6.416 ( -0.914 0.000 0.000) 0.914 6.416 ( -0.914 0.000 0.000) 0.914 6.435 ( 0.452 0.000 0.000) 0.452 6.450 ( -2.596 0.000 0.000) 2.596 6.468 ( 0.332 0.000 0.000) 0.332 6.496 ( -0.685 0.000 0.000) 0.685 6.496 ( -0.685 0.000 0.000) 0.685 6.622 ( 2.489 0.000 0.000) 2.489 6.644 ( -2.549 0.000 0.000) 2.549 6.644 ( -2.549 0.000 0.000) 2.549 6.689 ( 0.738 0.000 0.000) 0.738 10.772 ( 1.827 0.000 0.000) 1.827 10.818 ( -0.391 0.000 0.000) 0.391 10.826 ( 0.513 0.000 0.000) 0.513 10.855 ( 0.651 0.000 0.000) 0.651 10.882 ( -1.168 0.000 0.000) 1.168 10.892 ( -0.674 0.000 0.000) 0.674 10.899 ( 0.374 0.000 0.000) 0.374 10.899 ( 0.374 0.000 0.000) 0.374 11.415 ( 2.206 0.000 0.000) 2.206 11.415 ( 2.206 0.000 0.000) 2.206 11.499 ( 2.200 0.000 0.000) 2.200 11.499 ( 2.200 0.000 0.000) 2.200 11.514 ( 3.157 0.000 0.000) 3.157 11.515 ( 3.637 0.000 0.000) 3.637 11.544 ( -2.389 0.000 0.000) 2.389 11.544 ( -2.389 0.000 0.000) 2.389 11.650 ( -4.585 0.000 0.000) 4.585 11.650 ( -4.585 0.000 0.000) 4.585 11.680 ( -3.954 0.000 0.000) 3.954 11.687 ( -3.079 0.000 0.000) 3.079 11.705 ( 1.242 0.000 0.000) 1.242 11.728 ( -0.102 0.000 0.000) 0.102 11.728 ( -0.102 0.000 0.000) 0.102 11.780 ( 0.756 0.000 0.000) 0.756 11.784 ( -0.914 0.000 0.000) 0.914 11.801 ( -0.291 0.000 0.000) 0.291 11.907 ( 5.835 0.000 0.000) 5.835 11.907 ( 5.835 0.000 0.000) 5.835 12.214 ( -3.735 0.000 0.000) 3.735 12.214 ( -3.735 0.000 0.000) 3.735 12.277 ( 2.149 0.000 0.000) 2.149 12.405 ( -2.772 0.000 0.000) 2.772 ======================= Grid point 2 (3/10) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 0.000 0.000 0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 1.021 ( -0.000 0.000 0.000) 0.000 1.021 ( -0.000 0.000 0.000) 0.000 1.832 ( -18.260 0.000 0.000) 18.260 1.832 ( 18.260 0.000 0.000) 18.260 1.853 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.930 ( -0.264 0.000 0.000) 0.264 1.930 ( 0.264 0.000 0.000) 0.264 1.938 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.055 ( -9.017 0.000 0.000) 9.017 2.055 ( 9.017 0.000 0.000) 9.017 2.099 ( -10.916 0.000 0.000) 10.916 2.099 ( 10.916 0.000 0.000) 10.916 2.142 ( -5.760 0.000 0.000) 5.760 2.142 ( 5.760 0.000 0.000) 5.760 2.295 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.325 ( -0.352 0.000 0.000) 0.352 2.325 ( 0.352 0.000 0.000) 0.352 2.357 ( -0.000 0.000 0.000) 0.000 2.357 ( -0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.452 ( -0.056 0.000 0.000) 0.056 2.452 ( 0.056 0.000 0.000) 0.056 2.530 ( -3.902 0.000 0.000) 3.902 2.530 ( 3.902 0.000 0.000) 3.902 2.530 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.545 ( -0.762 0.000 0.000) 0.762 2.545 ( 0.762 0.000 0.000) 0.762 2.578 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.638 ( -1.198 0.000 0.000) 1.198 2.638 ( 1.198 0.000 0.000) 1.198 2.720 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.743 ( -0.722 0.000 0.000) 0.722 2.743 ( 0.722 0.000 0.000) 0.722 2.765 ( -3.329 0.000 0.000) 3.329 2.765 ( 3.329 0.000 0.000) 3.329 2.800 ( -6.834 0.000 0.000) 6.834 2.800 ( 6.834 0.000 0.000) 6.834 2.819 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.927 ( -0.110 0.000 0.000) 0.110 2.927 ( 0.110 0.000 0.000) 0.110 3.009 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.044 ( -1.977 0.000 0.000) 1.977 3.044 ( 1.977 0.000 0.000) 1.977 3.206 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.216 ( -4.182 0.000 0.000) 4.182 3.216 ( 4.182 0.000 0.000) 4.182 3.325 ( -0.000 0.000 0.000) 0.000 3.325 ( -0.000 0.000 0.000) 0.000 3.342 ( -1.598 0.000 0.000) 1.598 3.342 ( 1.598 0.000 0.000) 1.598 3.346 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.491 ( -4.656 0.000 0.000) 4.656 3.491 ( 4.656 0.000 0.000) 4.656 3.557 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.600 ( -0.039 0.000 0.000) 0.039 3.600 ( 0.039 0.000 0.000) 0.039 3.630 ( -3.244 0.000 0.000) 3.244 3.630 ( 3.244 0.000 0.000) 3.244 3.655 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.716 ( -5.899 0.000 0.000) 5.899 3.716 ( 5.899 0.000 0.000) 5.899 3.799 ( -1.112 0.000 0.000) 1.112 3.799 ( 1.112 0.000 0.000) 1.112 3.889 ( -2.103 0.000 0.000) 2.103 3.889 ( 2.103 0.000 0.000) 2.103 4.130 ( -6.131 0.000 0.000) 6.131 4.130 ( 6.131 0.000 0.000) 6.131 4.167 ( 0.000 0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 4.693 ( 0.000 0.000 0.000) 0.000 4.693 ( 0.000 0.000 0.000) 0.000 4.735 ( -2.273 0.000 0.000) 2.273 4.735 ( 2.273 0.000 0.000) 2.273 4.740 ( 0.000 0.000 0.000) 0.000 4.740 ( 0.000 0.000 0.000) 0.000 4.791 ( -1.807 0.000 0.000) 1.807 4.791 ( 1.807 0.000 0.000) 1.807 4.804 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 4.868 ( -3.823 0.000 0.000) 3.823 4.868 ( 3.823 0.000 0.000) 3.823 4.876 ( -0.000 0.000 0.000) 0.000 4.876 ( -0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 4.945 ( -0.528 0.000 0.000) 0.528 4.945 ( 0.528 0.000 0.000) 0.528 4.953 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 4.963 ( -2.700 0.000 0.000) 2.700 4.963 ( 2.700 0.000 0.000) 2.700 4.991 ( 0.000 0.000 0.000) 0.000 4.991 ( 0.000 0.000 0.000) 0.000 5.040 ( -0.457 0.000 0.000) 0.457 5.040 ( 0.457 0.000 0.000) 0.457 5.053 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.077 ( -0.679 0.000 0.000) 0.679 5.077 ( 0.679 0.000 0.000) 0.679 5.086 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 5.087 ( -0.000 0.000 0.000) 0.000 5.087 ( -0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.182 ( -1.084 0.000 0.000) 1.084 5.182 ( 1.084 0.000 0.000) 1.084 5.206 ( 0.000 0.000 0.000) 0.000 5.206 ( 0.000 0.000 0.000) 0.000 5.224 ( 0.000 0.000 0.000) 0.000 5.224 ( 0.000 0.000 0.000) 0.000 5.328 ( -0.764 0.000 0.000) 0.764 5.328 ( 0.764 0.000 0.000) 0.764 5.681 ( -10.402 0.000 0.000) 10.402 5.681 ( 10.402 0.000 0.000) 10.402 5.855 ( 0.000 0.000 0.000) 0.000 5.855 ( 0.000 0.000 0.000) 0.000 5.888 ( -0.143 0.000 0.000) 0.143 5.888 ( 0.143 0.000 0.000) 0.143 5.900 ( -1.422 0.000 0.000) 1.422 5.900 ( 1.422 0.000 0.000) 1.422 5.957 ( -1.050 0.000 0.000) 1.050 5.957 ( 1.050 0.000 0.000) 1.050 5.987 ( -0.226 0.000 0.000) 0.226 5.987 ( 0.226 0.000 0.000) 0.226 5.994 ( 0.000 0.000 0.000) 0.000 5.994 ( 0.000 0.000 0.000) 0.000 6.021 ( 0.000 0.000 0.000) 0.000 6.021 ( 0.000 0.000 0.000) 0.000 6.058 ( -1.513 0.000 0.000) 1.513 6.058 ( 1.513 0.000 0.000) 1.513 6.112 ( 0.000 0.000 0.000) 0.000 6.112 ( 0.000 0.000 0.000) 0.000 6.186 ( -1.319 0.000 0.000) 1.319 6.186 ( 1.319 0.000 0.000) 1.319 6.256 ( -0.628 0.000 0.000) 0.628 6.256 ( 0.628 0.000 0.000) 0.628 6.285 ( 0.000 0.000 0.000) 0.000 6.285 ( 0.000 0.000 0.000) 0.000 6.352 ( 0.000 0.000 0.000) 0.000 6.352 ( 0.000 0.000 0.000) 0.000 6.356 ( -1.461 0.000 0.000) 1.461 6.356 ( 1.461 0.000 0.000) 1.461 6.362 ( -0.000 0.000 0.000) 0.000 6.362 ( -0.000 0.000 0.000) 0.000 6.398 ( -2.175 0.000 0.000) 2.175 6.398 ( 2.175 0.000 0.000) 2.175 6.456 ( -1.274 0.000 0.000) 1.274 6.456 ( 1.274 0.000 0.000) 1.274 6.501 ( 0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 6.603 ( 0.000 0.000 0.000) 0.000 6.603 ( 0.000 0.000 0.000) 0.000 6.676 ( -2.136 0.000 0.000) 2.136 6.676 ( 2.136 0.000 0.000) 2.136 10.805 ( -1.060 0.000 0.000) 1.060 10.805 ( 1.060 0.000 0.000) 1.060 10.848 ( -1.741 0.000 0.000) 1.741 10.848 ( 1.741 0.000 0.000) 1.741 10.874 ( -0.972 0.000 0.000) 0.972 10.874 ( 0.972 0.000 0.000) 0.972 10.903 ( 0.000 0.000 0.000) 0.000 10.903 ( 0.000 0.000 0.000) 0.000 11.459 ( 0.000 0.000 0.000) 0.000 11.459 ( 0.000 0.000 0.000) 0.000 11.497 ( 0.000 0.000 0.000) 0.000 11.497 ( 0.000 0.000 0.000) 0.000 11.549 ( 0.000 0.000 0.000) 0.000 11.549 ( 0.000 0.000 0.000) 0.000 11.576 ( 0.000 0.000 0.000) 0.000 11.576 ( 0.000 0.000 0.000) 0.000 11.591 ( -2.944 0.000 0.000) 2.944 11.591 ( 2.944 0.000 0.000) 2.944 11.606 ( -3.256 0.000 0.000) 3.256 11.606 ( 3.256 0.000 0.000) 3.256 11.727 ( 0.000 0.000 0.000) 0.000 11.727 ( 0.000 0.000 0.000) 0.000 11.744 ( -2.265 0.000 0.000) 2.265 11.744 ( 2.265 0.000 0.000) 2.265 11.795 ( -0.673 0.000 0.000) 0.673 11.795 ( 0.673 0.000 0.000) 0.673 11.989 ( 0.000 0.000 0.000) 0.000 11.989 ( 0.000 0.000 0.000) 0.000 12.153 ( 0.000 0.000 0.000) 0.000 12.153 ( 0.000 0.000 0.000) 0.000 12.337 ( -3.578 0.000 0.000) 3.578 12.337 ( 3.578 0.000 0.000) 3.578 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 18.201 18.201 0.000) 25.740 0.833 ( 19.528 19.528 0.000) 27.616 1.347 ( 31.498 31.498 0.000) 44.546 1.465 ( -2.489 -2.489 0.000) 3.520 1.510 ( -1.489 -1.489 0.000) 2.106 1.525 ( -3.944 -3.944 0.000) 5.577 1.580 ( -0.140 -0.140 0.000) 0.198 1.763 ( 5.357 5.357 0.000) 7.576 1.832 ( 2.365 2.365 0.000) 3.345 1.867 ( 7.450 7.450 0.000) 10.536 1.895 ( 3.922 3.922 0.000) 5.547 1.962 ( 0.642 0.642 0.000) 0.908 1.986 ( -5.254 -5.254 0.000) 7.430 2.014 ( -0.651 -0.651 0.000) 0.921 2.022 ( 4.235 4.235 0.000) 5.989 2.067 ( -2.131 -2.131 0.000) 3.014 2.081 ( -1.922 -1.922 0.000) 2.719 2.187 ( -2.137 -2.137 0.000) 3.022 2.191 ( -2.237 -2.237 0.000) 3.164 2.204 ( -2.316 -2.316 0.000) 3.276 2.215 ( -0.437 -0.437 0.000) 0.618 2.266 ( 0.033 0.033 0.000) 0.047 2.293 ( -1.775 -1.775 0.000) 2.511 2.304 ( -3.453 -3.453 0.000) 4.883 2.317 ( -2.485 -2.485 0.000) 3.514 2.327 ( -1.017 -1.017 0.000) 1.438 2.376 ( -1.337 -1.337 0.000) 1.891 2.390 ( -2.355 -2.355 0.000) 3.331 2.416 ( 0.078 0.078 0.000) 0.110 2.418 ( -0.895 -0.895 0.000) 1.266 2.439 ( -1.141 -1.141 0.000) 1.614 2.453 ( 0.237 0.237 0.000) 0.335 2.473 ( -2.178 -2.178 0.000) 3.080 2.474 ( -0.468 -0.468 0.000) 0.661 2.497 ( 0.996 0.996 0.000) 1.409 2.532 ( -0.979 -0.979 0.000) 1.384 2.536 ( 0.647 0.647 0.000) 0.915 2.540 ( 0.136 0.136 0.000) 0.193 2.570 ( -1.716 -1.716 0.000) 2.427 2.575 ( -1.490 -1.490 0.000) 2.107 2.605 ( -1.582 -1.582 0.000) 2.238 2.607 ( -0.307 -0.307 0.000) 0.435 2.625 ( -0.376 -0.376 0.000) 0.531 2.627 ( 1.305 1.305 0.000) 1.846 2.652 ( -1.613 -1.613 0.000) 2.281 2.659 ( 0.255 0.255 0.000) 0.360 2.667 ( 0.463 0.463 0.000) 0.655 2.705 ( -1.156 -1.156 0.000) 1.634 2.734 ( -0.051 -0.051 0.000) 0.073 2.750 ( 0.302 0.302 0.000) 0.428 2.773 ( -0.121 -0.121 0.000) 0.171 2.778 ( -1.877 -1.877 0.000) 2.654 2.803 ( 0.980 0.980 0.000) 1.386 2.805 ( -0.466 -0.466 0.000) 0.658 2.843 ( -0.655 -0.655 0.000) 0.927 2.849 ( 0.174 0.174 0.000) 0.247 2.880 ( 1.402 1.402 0.000) 1.982 2.909 ( 0.227 0.227 0.000) 0.322 2.937 ( -1.261 -1.261 0.000) 1.783 2.958 ( -3.587 -3.587 0.000) 5.073 2.964 ( -3.959 -3.959 0.000) 5.598 2.965 ( -1.088 -1.088 0.000) 1.538 3.033 ( -5.058 -5.058 0.000) 7.153 3.075 ( -0.908 -0.908 0.000) 1.284 3.098 ( -0.173 -0.173 0.000) 0.245 3.106 ( -1.073 -1.073 0.000) 1.517 3.194 ( 0.272 0.272 0.000) 0.384 3.234 ( -1.629 -1.629 0.000) 2.303 3.245 ( 1.936 1.936 0.000) 2.737 3.290 ( -1.034 -1.034 0.000) 1.463 3.310 ( 1.201 1.201 0.000) 1.698 3.321 ( 2.171 2.171 0.000) 3.070 3.368 ( 0.918 0.918 0.000) 1.298 3.392 ( 2.582 2.582 0.000) 3.652 3.399 ( 0.793 0.793 0.000) 1.122 3.451 ( 0.379 0.379 0.000) 0.536 3.462 ( 1.590 1.590 0.000) 2.249 3.503 ( 0.906 0.906 0.000) 1.281 3.512 ( 2.840 2.840 0.000) 4.017 3.570 ( 3.099 3.099 0.000) 4.383 3.593 ( 4.248 4.248 0.000) 6.008 3.601 ( -3.020 -3.020 0.000) 4.271 3.624 ( -0.613 -0.613 0.000) 0.867 3.664 ( -0.074 -0.074 0.000) 0.104 3.673 ( -0.547 -0.547 0.000) 0.773 3.675 ( 1.781 1.781 0.000) 2.519 3.738 ( 2.028 2.028 0.000) 2.868 3.774 ( 3.003 3.003 0.000) 4.247 3.811 ( -2.021 -2.021 0.000) 2.858 3.823 ( 2.132 2.132 0.000) 3.015 3.838 ( -1.179 -1.179 0.000) 1.667 3.917 ( -3.166 -3.166 0.000) 4.478 4.006 ( -2.455 -2.455 0.000) 3.472 4.109 ( -4.239 -4.239 0.000) 5.996 4.180 ( -0.888 -0.888 0.000) 1.256 4.230 ( -2.088 -2.088 0.000) 2.952 4.684 ( 0.757 0.757 0.000) 1.071 4.694 ( 1.147 1.147 0.000) 1.622 4.698 ( 1.535 1.535 0.000) 2.171 4.765 ( -0.298 -0.298 0.000) 0.422 4.767 ( -0.557 -0.557 0.000) 0.787 4.772 ( -0.546 -0.546 0.000) 0.772 4.788 ( 0.662 0.662 0.000) 0.936 4.801 ( 0.559 0.559 0.000) 0.791 4.818 ( 0.932 0.932 0.000) 1.318 4.822 ( -1.458 -1.458 0.000) 2.063 4.828 ( 1.239 1.239 0.000) 1.752 4.843 ( -0.692 -0.692 0.000) 0.978 4.859 ( -0.189 -0.189 0.000) 0.267 4.874 ( -0.959 -0.959 0.000) 1.356 4.875 ( -2.342 -2.342 0.000) 3.312 4.900 ( -1.319 -1.319 0.000) 1.865 4.911 ( -1.702 -1.702 0.000) 2.407 4.933 ( -0.539 -0.539 0.000) 0.763 4.933 ( -1.240 -1.240 0.000) 1.754 4.943 ( -0.261 -0.261 0.000) 0.369 4.948 ( -0.119 -0.119 0.000) 0.168 4.961 ( -0.045 -0.045 0.000) 0.064 4.970 ( 0.073 0.073 0.000) 0.103 4.986 ( 1.426 1.426 0.000) 2.017 4.993 ( -1.630 -1.630 0.000) 2.305 4.997 ( -0.579 -0.579 0.000) 0.819 5.011 ( -0.112 -0.112 0.000) 0.159 5.021 ( 0.376 0.376 0.000) 0.532 5.024 ( -0.557 -0.557 0.000) 0.788 5.051 ( 1.294 1.294 0.000) 1.830 5.055 ( -0.146 -0.146 0.000) 0.207 5.058 ( -0.035 -0.035 0.000) 0.050 5.087 ( -0.934 -0.934 0.000) 1.321 5.115 ( 0.693 0.693 0.000) 0.979 5.118 ( -1.022 -1.022 0.000) 1.446 5.122 ( 1.124 1.124 0.000) 1.589 5.133 ( -1.002 -1.002 0.000) 1.417 5.161 ( 0.154 0.154 0.000) 0.218 5.163 ( 0.447 0.447 0.000) 0.632 5.179 ( -0.270 -0.270 0.000) 0.381 5.186 ( 1.039 1.039 0.000) 1.470 5.206 ( 1.137 1.137 0.000) 1.609 5.219 ( 0.717 0.717 0.000) 1.015 5.229 ( -0.305 -0.305 0.000) 0.431 5.320 ( 0.312 0.312 0.000) 0.442 5.435 ( 3.167 3.167 0.000) 4.479 5.441 ( 3.646 3.646 0.000) 5.156 5.803 ( -5.398 -5.398 0.000) 7.634 5.858 ( -1.259 -1.259 0.000) 1.781 5.864 ( -1.196 -1.196 0.000) 1.692 5.892 ( 0.513 0.513 0.000) 0.726 5.908 ( 0.397 0.397 0.000) 0.561 5.909 ( -1.220 -1.220 0.000) 1.725 5.917 ( -0.775 -0.775 0.000) 1.096 5.928 ( -0.686 -0.686 0.000) 0.970 5.929 ( -1.269 -1.269 0.000) 1.795 5.971 ( -0.711 -0.711 0.000) 1.006 5.987 ( 0.705 0.705 0.000) 0.997 5.989 ( 0.125 0.125 0.000) 0.177 5.994 ( -0.477 -0.477 0.000) 0.675 6.024 ( 0.386 0.386 0.000) 0.546 6.051 ( -0.109 -0.109 0.000) 0.155 6.057 ( 1.448 1.448 0.000) 2.048 6.089 ( -0.613 -0.613 0.000) 0.867 6.110 ( -1.414 -1.414 0.000) 2.000 6.143 ( 0.324 0.324 0.000) 0.459 6.160 ( 0.472 0.472 0.000) 0.668 6.206 ( 0.575 0.575 0.000) 0.813 6.218 ( 1.919 1.919 0.000) 2.714 6.243 ( 0.356 0.356 0.000) 0.504 6.248 ( 1.281 1.281 0.000) 1.812 6.272 ( 1.872 1.872 0.000) 2.648 6.291 ( 1.376 1.376 0.000) 1.946 6.323 ( 3.838 3.838 0.000) 5.427 6.344 ( 1.540 1.540 0.000) 2.178 6.346 ( 2.491 2.491 0.000) 3.523 6.377 ( -1.888 -1.888 0.000) 2.669 6.389 ( -1.256 -1.256 0.000) 1.776 6.430 ( -1.118 -1.118 0.000) 1.582 6.434 ( -0.242 -0.242 0.000) 0.342 6.439 ( 0.263 0.263 0.000) 0.372 6.458 ( -0.961 -0.961 0.000) 1.358 6.510 ( 0.531 0.531 0.000) 0.750 6.553 ( 1.398 1.398 0.000) 1.978 6.608 ( 0.432 0.432 0.000) 0.611 6.618 ( -2.239 -2.239 0.000) 3.166 6.655 ( -0.889 -0.889 0.000) 1.257 6.666 ( -0.871 -0.871 0.000) 1.232 10.790 ( 1.535 1.535 0.000) 2.171 10.823 ( 0.282 0.282 0.000) 0.399 10.826 ( 0.329 0.329 0.000) 0.465 10.858 ( 0.419 0.419 0.000) 0.593 10.883 ( -0.552 -0.552 0.000) 0.780 10.886 ( -0.547 -0.547 0.000) 0.774 10.891 ( -0.240 -0.240 0.000) 0.340 10.905 ( 0.463 0.463 0.000) 0.654 11.433 ( 1.563 1.563 0.000) 2.211 11.440 ( 2.182 2.182 0.000) 3.086 11.514 ( 1.562 1.562 0.000) 2.209 11.516 ( 1.502 1.502 0.000) 2.123 11.522 ( 2.053 2.053 0.000) 2.904 11.526 ( -1.617 -1.617 0.000) 2.287 11.552 ( 2.993 2.993 0.000) 4.233 11.583 ( 0.660 0.660 0.000) 0.934 11.585 ( -2.659 -2.659 0.000) 3.761 11.631 ( -1.310 -1.310 0.000) 1.853 11.663 ( -1.270 -1.270 0.000) 1.796 11.690 ( -1.428 -1.428 0.000) 2.020 11.697 ( -0.911 -0.911 0.000) 1.288 11.707 ( -1.328 -1.328 0.000) 1.878 11.755 ( -1.200 -1.200 0.000) 1.697 11.776 ( -0.562 -0.562 0.000) 0.795 11.797 ( 0.137 0.137 0.000) 0.193 11.829 ( 2.460 2.460 0.000) 3.479 11.887 ( 1.565 1.565 0.000) 2.213 11.959 ( 4.205 4.205 0.000) 5.947 12.176 ( -3.447 -3.447 0.000) 4.874 12.221 ( -1.662 -1.662 0.000) 2.350 12.236 ( -1.135 -1.135 0.000) 1.604 12.349 ( -3.837 -3.837 0.000) 5.426 ======================= Grid point 7 (5/10) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 0.000 12.425 0.000) 12.425 1.155 ( -0.000 12.204 0.000) 12.204 1.197 ( 0.000 15.863 0.000) 15.863 1.212 ( -0.000 14.989 0.000) 14.989 1.719 ( 0.000 -10.788 0.000) 10.788 1.751 ( 0.000 -12.773 0.000) 12.773 1.780 ( -0.000 -9.746 0.000) 9.746 1.796 ( 0.000 -4.745 0.000) 4.745 1.870 ( 0.000 -0.445 0.000) 0.445 1.892 ( -0.000 -2.847 0.000) 2.847 1.942 ( 0.000 0.620 0.000) 0.620 1.950 ( 0.000 5.596 0.000) 5.596 2.005 ( 0.000 3.319 0.000) 3.319 2.037 ( -0.000 4.781 0.000) 4.781 2.063 ( 0.000 3.354 0.000) 3.354 2.073 ( 0.000 5.956 0.000) 5.956 2.115 ( -0.000 3.253 0.000) 3.253 2.117 ( 0.000 4.315 0.000) 4.315 2.157 ( -0.000 4.414 0.000) 4.414 2.162 ( 0.000 4.889 0.000) 4.889 2.177 ( 0.000 2.702 0.000) 2.702 2.244 ( -0.000 5.202 0.000) 5.202 2.245 ( 0.000 -3.506 0.000) 3.506 2.272 ( 0.000 -2.962 0.000) 2.962 2.284 ( 0.000 -0.158 0.000) 0.158 2.304 ( 0.000 0.834 0.000) 0.834 2.340 ( -0.000 -2.291 0.000) 2.291 2.352 ( 0.000 -0.025 0.000) 0.025 2.356 ( 0.000 -1.259 0.000) 1.259 2.398 ( 0.000 1.220 0.000) 1.220 2.419 ( 0.000 -0.582 0.000) 0.582 2.433 ( 0.000 -2.419 0.000) 2.419 2.449 ( 0.000 -0.581 0.000) 0.581 2.461 ( -0.000 0.791 0.000) 0.791 2.489 ( 0.000 -3.132 0.000) 3.132 2.514 ( -0.000 -1.058 0.000) 1.058 2.530 ( -0.000 -3.326 0.000) 3.326 2.531 ( 0.000 2.573 0.000) 2.573 2.550 ( 0.000 -1.680 0.000) 1.680 2.559 ( 0.000 1.652 0.000) 1.652 2.583 ( 0.000 -3.058 0.000) 3.058 2.584 ( 0.000 0.799 0.000) 0.799 2.606 ( 0.000 1.027 0.000) 1.027 2.630 ( 0.000 2.192 0.000) 2.192 2.631 ( -0.000 1.594 0.000) 1.594 2.649 ( 0.000 -0.232 0.000) 0.232 2.672 ( 0.000 1.261 0.000) 1.261 2.707 ( -0.000 -2.819 0.000) 2.819 2.711 ( 0.000 1.034 0.000) 1.034 2.754 ( 0.000 -1.544 0.000) 1.544 2.779 ( 0.000 -0.732 0.000) 0.732 2.788 ( 0.000 -0.209 0.000) 0.209 2.789 ( 0.000 -1.796 0.000) 1.796 2.798 ( 0.000 1.406 0.000) 1.406 2.826 ( 0.000 0.403 0.000) 0.403 2.861 ( 0.000 1.262 0.000) 1.262 2.875 ( 0.000 3.967 0.000) 3.967 2.884 ( -0.000 0.622 0.000) 0.622 2.886 ( 0.000 2.391 0.000) 2.391 2.926 ( 0.000 -3.804 0.000) 3.804 2.947 ( 0.000 -3.949 0.000) 3.949 2.991 ( 0.000 -2.158 0.000) 2.158 3.027 ( 0.000 -3.585 0.000) 3.585 3.089 ( 0.000 2.163 0.000) 2.163 3.105 ( 0.000 -11.526 0.000) 11.526 3.137 ( 0.000 -3.247 0.000) 3.247 3.201 ( 0.000 -0.408 0.000) 0.408 3.228 ( 0.000 -0.194 0.000) 0.194 3.267 ( 0.000 -4.828 0.000) 4.828 3.272 ( 0.000 0.374 0.000) 0.374 3.296 ( 0.000 -6.767 0.000) 6.767 3.354 ( 0.000 -0.186 0.000) 0.186 3.372 ( 0.000 1.435 0.000) 1.435 3.391 ( 0.000 -0.014 0.000) 0.014 3.399 ( -0.000 -0.080 0.000) 0.080 3.477 ( 0.000 -1.098 0.000) 1.098 3.487 ( 0.000 -1.770 0.000) 1.770 3.532 ( 0.000 2.278 0.000) 2.278 3.547 ( 0.000 2.715 0.000) 2.715 3.570 ( 0.000 3.405 0.000) 3.405 3.593 ( -0.000 3.348 0.000) 3.348 3.629 ( 0.000 2.590 0.000) 2.590 3.634 ( -0.000 3.599 0.000) 3.599 3.675 ( 0.000 1.360 0.000) 1.360 3.705 ( 0.000 1.476 0.000) 1.476 3.711 ( 0.000 0.214 0.000) 0.214 3.731 ( 0.000 0.479 0.000) 0.479 3.734 ( 0.000 3.034 0.000) 3.034 3.814 ( 0.000 0.797 0.000) 0.797 3.821 ( -0.000 1.768 0.000) 1.768 3.855 ( -0.000 -3.022 0.000) 3.022 3.870 ( 0.000 -0.075 0.000) 0.075 3.980 ( 0.000 -9.340 0.000) 9.340 4.089 ( 0.000 -3.376 0.000) 3.376 4.164 ( 0.000 -3.605 0.000) 3.605 4.172 ( 0.000 -0.805 0.000) 0.805 4.695 ( 0.000 -0.175 0.000) 0.175 4.710 ( 0.000 1.531 0.000) 1.531 4.738 ( 0.000 0.560 0.000) 0.560 4.741 ( -0.000 1.060 0.000) 1.060 4.758 ( 0.000 1.539 0.000) 1.539 4.773 ( 0.000 0.519 0.000) 0.519 4.788 ( 0.000 1.717 0.000) 1.717 4.791 ( 0.000 -0.358 0.000) 0.358 4.808 ( 0.000 0.229 0.000) 0.229 4.820 ( 0.000 0.941 0.000) 0.941 4.840 ( 0.000 -1.875 0.000) 1.875 4.850 ( 0.000 -0.975 0.000) 0.975 4.854 ( 0.000 -2.391 0.000) 2.391 4.855 ( -0.000 -0.807 0.000) 0.807 4.871 ( 0.000 -0.245 0.000) 0.245 4.888 ( 0.000 -0.009 0.000) 0.009 4.890 ( -0.000 -0.511 0.000) 0.511 4.895 ( -0.000 -0.676 0.000) 0.676 4.935 ( 0.000 0.610 0.000) 0.610 4.937 ( -0.000 -0.944 0.000) 0.944 4.945 ( 0.000 -0.593 0.000) 0.593 4.957 ( 0.000 -0.557 0.000) 0.557 4.965 ( 0.000 1.180 0.000) 1.180 4.981 ( 0.000 -0.936 0.000) 0.936 4.993 ( 0.000 1.739 0.000) 1.739 5.006 ( 0.000 -2.859 0.000) 2.859 5.016 ( 0.000 0.432 0.000) 0.432 5.017 ( 0.000 -1.127 0.000) 1.127 5.041 ( 0.000 -0.021 0.000) 0.021 5.051 ( 0.000 -1.617 0.000) 1.617 5.064 ( -0.000 0.434 0.000) 0.434 5.065 ( 0.000 -0.187 0.000) 0.187 5.079 ( -0.000 2.673 0.000) 2.673 5.086 ( 0.000 -1.269 0.000) 1.269 5.109 ( 0.000 2.022 0.000) 2.022 5.128 ( 0.000 1.120 0.000) 1.120 5.142 ( 0.000 1.404 0.000) 1.404 5.148 ( -0.000 1.317 0.000) 1.317 5.176 ( 0.000 -1.689 0.000) 1.689 5.186 ( 0.000 -0.887 0.000) 0.887 5.194 ( -0.000 -0.910 0.000) 0.910 5.223 ( 0.000 -0.070 0.000) 0.070 5.233 ( 0.000 0.832 0.000) 0.832 5.238 ( 0.000 5.735 0.000) 5.735 5.321 ( 0.000 -0.631 0.000) 0.631 5.393 ( 0.000 5.614 0.000) 5.614 5.628 ( 0.000 -6.055 0.000) 6.055 5.639 ( -0.000 -4.214 0.000) 4.214 5.843 ( 0.000 -0.486 0.000) 0.486 5.849 ( 0.000 -0.354 0.000) 0.354 5.891 ( 0.000 -0.297 0.000) 0.297 5.895 ( -0.000 0.626 0.000) 0.626 5.901 ( 0.000 -0.023 0.000) 0.023 5.909 ( 0.000 0.201 0.000) 0.201 5.922 ( 0.000 -0.831 0.000) 0.831 5.941 ( 0.000 -0.955 0.000) 0.955 5.949 ( 0.000 -2.155 0.000) 2.155 5.989 ( 0.000 -1.616 0.000) 1.616 5.997 ( -0.000 0.979 0.000) 0.979 6.002 ( 0.000 0.287 0.000) 0.287 6.008 ( 0.000 0.512 0.000) 0.512 6.063 ( -0.000 -1.873 0.000) 1.873 6.064 ( 0.000 2.143 0.000) 2.143 6.077 ( 0.000 0.442 0.000) 0.442 6.118 ( 0.000 3.873 0.000) 3.873 6.134 ( 0.000 1.996 0.000) 1.996 6.200 ( 0.000 -4.122 0.000) 4.122 6.214 ( 0.000 1.162 0.000) 1.162 6.231 ( 0.000 -0.106 0.000) 0.106 6.235 ( 0.000 3.376 0.000) 3.376 6.267 ( 0.000 -1.322 0.000) 1.322 6.307 ( 0.000 0.185 0.000) 0.185 6.312 ( 0.000 -0.272 0.000) 0.272 6.347 ( 0.000 -1.661 0.000) 1.661 6.347 ( -0.000 -1.424 0.000) 1.424 6.367 ( 0.000 3.186 0.000) 3.186 6.377 ( 0.000 0.511 0.000) 0.511 6.407 ( 0.000 3.151 0.000) 3.151 6.417 ( 0.000 2.156 0.000) 2.156 6.424 ( 0.000 1.202 0.000) 1.202 6.450 ( -0.000 -0.407 0.000) 0.407 6.452 ( -0.000 0.197 0.000) 0.197 6.493 ( 0.000 -0.754 0.000) 0.754 6.566 ( 0.000 3.913 0.000) 3.913 6.573 ( 0.000 -3.115 0.000) 3.115 6.617 ( 0.000 0.930 0.000) 0.930 6.648 ( -0.000 -2.518 0.000) 2.518 6.655 ( 0.000 -1.833 0.000) 1.833 10.812 ( 0.000 0.585 0.000) 0.585 10.821 ( 0.000 1.469 0.000) 1.469 10.852 ( -0.000 0.306 0.000) 0.306 10.852 ( 0.000 0.330 0.000) 0.330 10.872 ( 0.000 -0.180 0.000) 0.180 10.872 ( -0.000 -0.171 0.000) 0.171 10.893 ( 0.000 -1.021 0.000) 1.021 10.911 ( 0.000 0.548 0.000) 0.548 11.461 ( 0.000 -0.068 0.000) 0.068 11.485 ( 0.000 2.079 0.000) 2.079 11.496 ( 0.000 -0.090 0.000) 0.090 11.507 ( 0.000 0.366 0.000) 0.366 11.549 ( 0.000 0.745 0.000) 0.745 11.555 ( 0.000 0.238 0.000) 0.238 11.566 ( 0.000 1.642 0.000) 1.642 11.579 ( 0.000 0.757 0.000) 0.757 11.611 ( -0.000 1.258 0.000) 1.258 11.613 ( 0.000 0.967 0.000) 0.967 11.625 ( 0.000 0.564 0.000) 0.564 11.662 ( 0.000 1.743 0.000) 1.743 11.680 ( 0.000 -1.349 0.000) 1.349 11.714 ( -0.000 -1.049 0.000) 1.049 11.720 ( 0.000 -1.780 0.000) 1.780 11.779 ( -0.000 -0.026 0.000) 0.026 11.783 ( 0.000 1.216 0.000) 1.216 11.831 ( 0.000 3.516 0.000) 3.516 11.950 ( 0.000 -3.568 0.000) 3.568 12.027 ( 0.000 3.306 0.000) 3.306 12.120 ( 0.000 -2.951 0.000) 2.951 12.156 ( 0.000 0.623 0.000) 0.623 12.275 ( 0.000 -5.194 0.000) 5.194 12.280 ( -0.000 -4.706 0.000) 4.706 ======================= Grid point 14 (6/10) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -0.000 -0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.468 ( -0.000 -0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.166 ( -0.000 -0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.173 ( -0.000 -0.000 0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.270 ( -0.000 -0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.303 ( -0.000 -0.000 0.000) 0.000 2.303 ( -0.000 -0.000 0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.412 ( -0.000 -0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.506 ( -0.000 -0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.578 ( -0.000 -0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.671 ( -0.000 -0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.700 ( -0.000 -0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.705 ( -0.000 -0.000 0.000) 0.000 2.753 ( 0.000 0.000 0.000) 0.000 2.757 ( -0.000 -0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 2.898 ( -0.000 -0.000 0.000) 0.000 2.906 ( -0.000 -0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.659 ( -0.000 -0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.043 ( -0.000 -0.000 0.000) 0.000 4.043 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.753 ( -0.000 -0.000 0.000) 0.000 4.770 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.806 ( -0.000 -0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.814 ( 0.000 0.000 0.000) 0.000 4.814 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 4.913 ( 0.000 0.000 0.000) 0.000 4.931 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.965 ( 0.000 0.000 0.000) 0.000 4.990 ( 0.000 0.000 0.000) 0.000 4.997 ( 0.000 0.000 0.000) 0.000 5.010 ( -0.000 -0.000 0.000) 0.000 5.010 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.026 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.075 ( 0.000 0.000 0.000) 0.000 5.130 ( 0.000 0.000 0.000) 0.000 5.138 ( -0.000 -0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 5.144 ( 0.000 0.000 0.000) 0.000 5.145 ( -0.000 -0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 5.169 ( -0.000 -0.000 0.000) 0.000 5.221 ( 0.000 0.000 0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.363 ( 0.000 0.000 0.000) 0.000 5.498 ( 0.000 0.000 0.000) 0.000 5.498 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 5.846 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 5.906 ( -0.000 -0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 5.939 ( 0.000 0.000 0.000) 0.000 5.939 ( 0.000 0.000 0.000) 0.000 5.959 ( 0.000 0.000 0.000) 0.000 6.010 ( 0.000 0.000 0.000) 0.000 6.011 ( 0.000 0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.104 ( 0.000 0.000 0.000) 0.000 6.122 ( 0.000 0.000 0.000) 0.000 6.122 ( 0.000 0.000 0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 6.231 ( -0.000 -0.000 0.000) 0.000 6.262 ( 0.000 0.000 0.000) 0.000 6.296 ( -0.000 -0.000 0.000) 0.000 6.296 ( 0.000 0.000 0.000) 0.000 6.313 ( -0.000 -0.000 0.000) 0.000 6.315 ( 0.000 0.000 0.000) 0.000 6.315 ( 0.000 0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 6.421 ( 0.000 0.000 0.000) 0.000 6.438 ( 0.000 0.000 0.000) 0.000 6.439 ( 0.000 0.000 0.000) 0.000 6.460 ( 0.000 0.000 0.000) 0.000 6.475 ( 0.000 0.000 0.000) 0.000 6.475 ( 0.000 0.000 0.000) 0.000 6.484 ( -0.000 -0.000 0.000) 0.000 6.487 ( -0.000 -0.000 0.000) 0.000 6.607 ( 0.000 0.000 0.000) 0.000 6.607 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 10.820 ( 0.000 0.000 0.000) 0.000 10.847 ( 0.000 0.000 0.000) 0.000 10.857 ( 0.000 0.000 0.000) 0.000 10.857 ( 0.000 0.000 0.000) 0.000 10.870 ( 0.000 0.000 0.000) 0.000 10.870 ( 0.000 0.000 0.000) 0.000 10.871 ( 0.000 0.000 0.000) 0.000 10.917 ( 0.000 0.000 0.000) 0.000 11.458 ( 0.000 0.000 0.000) 0.000 11.495 ( 0.000 0.000 0.000) 0.000 11.508 ( 0.000 0.000 0.000) 0.000 11.508 ( 0.000 0.000 0.000) 0.000 11.578 ( -0.000 -0.000 0.000) 0.000 11.578 ( 0.000 0.000 0.000) 0.000 11.581 ( 0.000 0.000 0.000) 0.000 11.609 ( 0.000 0.000 0.000) 0.000 11.615 ( 0.000 0.000 0.000) 0.000 11.615 ( 0.000 0.000 0.000) 0.000 11.616 ( -0.000 -0.000 0.000) 0.000 11.641 ( 0.000 0.000 0.000) 0.000 11.678 ( 0.000 0.000 0.000) 0.000 11.702 ( 0.000 0.000 0.000) 0.000 11.702 ( 0.000 0.000 0.000) 0.000 11.798 ( 0.000 0.000 0.000) 0.000 11.818 ( 0.000 0.000 0.000) 0.000 11.883 ( 0.000 0.000 0.000) 0.000 11.883 ( 0.000 0.000 0.000) 0.000 12.074 ( 0.000 0.000 0.000) 0.000 12.083 ( 0.000 0.000 0.000) 0.000 12.191 ( 0.000 0.000 0.000) 0.000 12.195 ( -0.000 -0.000 0.000) 0.000 12.195 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 14.827 14.827 14.827) 25.681 0.972 ( 14.827 14.827 14.827) 25.681 1.546 ( -0.055 -0.055 -0.055) 0.094 1.546 ( -0.055 -0.055 -0.055) 0.094 1.572 ( 1.253 1.253 1.253) 2.170 1.616 ( 23.290 23.290 23.290) 40.339 1.634 ( 0.174 0.174 0.174) 0.301 1.634 ( 0.174 0.174 0.174) 0.301 1.742 ( 4.218 4.218 4.218) 7.306 1.895 ( -1.327 -1.327 -1.327) 2.298 1.895 ( -1.327 -1.327 -1.327) 2.298 1.983 ( -4.259 -4.259 -4.259) 7.377 1.983 ( -4.259 -4.259 -4.259) 7.377 1.985 ( -1.694 -1.694 -1.694) 2.934 2.001 ( 0.302 0.302 0.302) 0.523 2.086 ( 2.098 2.098 2.098) 3.634 2.086 ( 2.098 2.098 2.098) 3.634 2.168 ( 0.308 0.308 0.308) 0.533 2.176 ( 0.827 0.827 0.827) 1.432 2.206 ( -1.504 -1.504 -1.504) 2.605 2.206 ( -1.504 -1.504 -1.504) 2.605 2.249 ( -0.497 -0.497 -0.497) 0.861 2.249 ( -0.497 -0.497 -0.497) 0.861 2.300 ( 0.503 0.503 0.503) 0.872 2.300 ( 0.503 0.503 0.503) 0.872 2.366 ( -0.360 -0.360 -0.360) 0.623 2.387 ( -0.071 -0.071 -0.071) 0.123 2.387 ( -0.071 -0.071 -0.071) 0.123 2.412 ( -2.030 -2.030 -2.030) 3.516 2.421 ( -0.115 -0.115 -0.115) 0.199 2.421 ( -0.115 -0.115 -0.115) 0.199 2.459 ( -0.254 -0.254 -0.254) 0.440 2.479 ( -0.616 -0.616 -0.616) 1.067 2.479 ( -0.616 -0.616 -0.616) 1.067 2.495 ( 0.616 0.616 0.616) 1.066 2.526 ( -1.626 -1.626 -1.626) 2.817 2.526 ( -1.626 -1.626 -1.626) 2.817 2.546 ( -0.142 -0.142 -0.142) 0.245 2.559 ( 0.006 0.006 0.006) 0.011 2.559 ( 0.006 0.006 0.006) 0.011 2.597 ( 0.359 0.359 0.359) 0.621 2.600 ( -0.994 -0.994 -0.994) 1.722 2.600 ( -0.994 -0.994 -0.994) 1.722 2.623 ( 0.004 0.004 0.004) 0.006 2.638 ( 0.105 0.105 0.105) 0.182 2.638 ( 0.105 0.105 0.105) 0.182 2.703 ( 0.337 0.337 0.337) 0.585 2.741 ( -0.884 -0.884 -0.884) 1.531 2.741 ( -0.884 -0.884 -0.884) 1.531 2.761 ( 1.320 1.320 1.320) 2.287 2.781 ( -0.064 -0.064 -0.064) 0.112 2.781 ( -0.064 -0.064 -0.064) 0.112 2.821 ( 0.251 0.251 0.251) 0.434 2.829 ( -0.235 -0.235 -0.235) 0.408 2.829 ( -0.235 -0.235 -0.235) 0.408 2.846 ( 0.637 0.637 0.637) 1.104 2.846 ( 0.637 0.637 0.637) 1.104 2.887 ( 1.318 1.318 1.318) 2.284 2.913 ( -2.615 -2.615 -2.615) 4.529 2.913 ( -2.615 -2.615 -2.615) 4.529 2.989 ( -1.498 -1.498 -1.498) 2.595 3.015 ( -2.841 -2.841 -2.841) 4.920 3.018 ( -1.534 -1.534 -1.534) 2.657 3.018 ( -1.534 -1.534 -1.534) 2.657 3.113 ( -1.196 -1.196 -1.196) 2.071 3.113 ( -1.196 -1.196 -1.196) 2.071 3.137 ( -0.344 -0.344 -0.344) 0.596 3.221 ( -0.196 -0.196 -0.196) 0.339 3.256 ( 0.186 0.186 0.186) 0.323 3.256 ( 0.186 0.186 0.186) 0.323 3.318 ( 0.425 0.425 0.425) 0.736 3.354 ( 2.422 2.422 2.422) 4.196 3.354 ( 2.422 2.422 2.422) 4.196 3.402 ( 0.230 0.230 0.230) 0.399 3.422 ( 1.079 1.079 1.079) 1.870 3.422 ( 1.079 1.079 1.079) 1.870 3.488 ( -0.415 -0.415 -0.415) 0.719 3.510 ( 0.754 0.754 0.754) 1.306 3.510 ( 0.754 0.754 0.754) 1.306 3.547 ( 1.172 1.172 1.172) 2.030 3.551 ( -0.794 -0.794 -0.794) 1.376 3.652 ( 0.385 0.385 0.385) 0.667 3.652 ( 0.385 0.385 0.385) 0.667 3.656 ( 1.304 1.304 1.304) 2.259 3.692 ( -0.732 -0.732 -0.732) 1.268 3.692 ( -0.732 -0.732 -0.732) 1.268 3.777 ( -0.691 -0.691 -0.691) 1.197 3.777 ( -0.691 -0.691 -0.691) 1.197 3.802 ( 2.104 2.104 2.104) 3.644 3.807 ( -0.409 -0.409 -0.409) 0.708 3.807 ( -0.409 -0.409 -0.409) 0.708 3.885 ( -2.510 -2.510 -2.510) 4.347 3.987 ( -1.523 -1.523 -1.523) 2.638 4.091 ( -3.336 -3.336 -3.336) 5.779 4.091 ( -3.336 -3.336 -3.336) 5.779 4.218 ( -3.358 -3.358 -3.358) 5.816 4.701 ( 0.794 0.794 0.794) 1.375 4.701 ( 0.794 0.794 0.794) 1.375 4.709 ( 1.035 1.035 1.035) 1.792 4.753 ( -0.433 -0.433 -0.433) 0.749 4.753 ( -0.433 -0.433 -0.433) 0.749 4.792 ( -1.553 -1.553 -1.553) 2.689 4.793 ( 0.317 0.317 0.317) 0.550 4.793 ( 0.317 0.317 0.317) 0.550 4.826 ( 0.620 0.620 0.620) 1.074 4.826 ( 0.620 0.620 0.620) 1.074 4.844 ( 2.010 2.010 2.010) 3.481 4.846 ( -0.506 -0.506 -0.506) 0.877 4.846 ( -0.506 -0.506 -0.506) 0.877 4.870 ( -1.598 -1.598 -1.598) 2.768 4.876 ( -0.391 -0.391 -0.391) 0.677 4.876 ( -1.004 -1.004 -1.004) 1.739 4.876 ( -1.004 -1.004 -1.004) 1.739 4.940 ( -0.083 -0.083 -0.083) 0.144 4.940 ( -0.083 -0.083 -0.083) 0.144 4.951 ( -0.379 -0.379 -0.379) 0.656 4.960 ( -0.250 -0.250 -0.250) 0.433 4.961 ( 0.494 0.494 0.494) 0.855 4.961 ( 0.494 0.494 0.494) 0.855 4.984 ( 0.623 0.623 0.623) 1.079 4.996 ( 0.611 0.611 0.611) 1.058 4.996 ( 0.611 0.611 0.611) 1.058 5.023 ( -0.217 -0.217 -0.217) 0.376 5.023 ( -0.217 -0.217 -0.217) 0.376 5.028 ( 0.314 0.314 0.314) 0.543 5.039 ( -0.055 -0.055 -0.055) 0.096 5.039 ( -0.055 -0.055 -0.055) 0.096 5.071 ( 0.335 0.335 0.335) 0.580 5.084 ( -0.598 -0.598 -0.598) 1.036 5.084 ( -0.598 -0.598 -0.598) 1.036 5.123 ( 0.119 0.119 0.119) 0.205 5.123 ( 0.119 0.119 0.119) 0.205 5.126 ( -0.363 -0.363 -0.363) 0.629 5.178 ( -0.461 -0.461 -0.461) 0.798 5.178 ( -0.461 -0.461 -0.461) 0.798 5.185 ( 0.145 0.145 0.145) 0.251 5.188 ( 0.957 0.957 0.957) 1.657 5.205 ( 0.665 0.665 0.665) 1.152 5.231 ( 1.391 1.391 1.391) 2.409 5.231 ( 1.391 1.391 1.391) 2.409 5.394 ( 0.503 0.503 0.503) 0.871 5.422 ( 1.114 1.114 1.114) 1.929 5.422 ( 1.114 1.114 1.114) 1.929 5.755 ( -6.023 -6.023 -6.023) 10.433 5.850 ( -0.389 -0.389 -0.389) 0.674 5.850 ( -0.389 -0.389 -0.389) 0.674 5.896 ( -1.162 -1.162 -1.162) 2.012 5.906 ( 0.375 0.375 0.375) 0.650 5.906 ( 0.375 0.375 0.375) 0.650 5.915 ( -0.317 -0.317 -0.317) 0.550 5.915 ( -0.317 -0.317 -0.317) 0.550 5.946 ( -1.070 -1.070 -1.070) 1.853 5.969 ( -1.236 -1.236 -1.236) 2.140 5.969 ( -1.236 -1.236 -1.236) 2.140 6.001 ( 0.699 0.699 0.699) 1.211 6.001 ( 0.699 0.699 0.699) 1.211 6.018 ( 0.063 0.063 0.063) 0.109 6.050 ( -0.128 -0.128 -0.128) 0.222 6.050 ( -0.128 -0.128 -0.128) 0.222 6.088 ( -2.416 -2.416 -2.416) 4.184 6.095 ( 1.282 1.282 1.282) 2.220 6.123 ( 0.432 0.432 0.432) 0.749 6.123 ( 0.432 0.432 0.432) 0.749 6.223 ( 1.687 1.687 1.687) 2.921 6.223 ( 1.687 1.687 1.687) 2.921 6.289 ( 1.084 1.084 1.084) 1.877 6.308 ( 1.573 1.573 1.573) 2.724 6.308 ( 1.573 1.573 1.573) 2.724 6.330 ( 2.719 2.719 2.719) 4.709 6.330 ( 2.719 2.719 2.719) 4.709 6.334 ( 0.763 0.763 0.763) 1.322 6.341 ( 0.336 0.336 0.336) 0.583 6.373 ( -0.859 -0.859 -0.859) 1.488 6.373 ( -0.859 -0.859 -0.859) 1.488 6.429 ( 0.003 0.003 0.003) 0.006 6.435 ( -0.107 -0.107 -0.107) 0.186 6.435 ( -0.107 -0.107 -0.107) 0.186 6.475 ( 0.105 0.105 0.105) 0.182 6.540 ( 0.459 0.459 0.459) 0.795 6.540 ( 0.459 0.459 0.459) 0.795 6.599 ( -0.116 -0.116 -0.116) 0.200 6.626 ( -1.521 -1.521 -1.521) 2.634 6.626 ( -1.521 -1.521 -1.521) 2.634 6.645 ( -1.273 -1.273 -1.273) 2.205 10.808 ( 1.474 1.474 1.474) 2.554 10.829 ( 0.435 0.435 0.435) 0.754 10.829 ( 0.435 0.435 0.435) 0.754 10.862 ( 0.388 0.388 0.388) 0.672 10.884 ( -0.301 -0.301 -0.301) 0.521 10.887 ( -0.172 -0.172 -0.172) 0.298 10.895 ( -0.062 -0.062 -0.062) 0.107 10.895 ( -0.062 -0.062 -0.062) 0.107 11.458 ( 1.895 1.895 1.895) 3.282 11.458 ( 1.895 1.895 1.895) 3.282 11.518 ( 0.606 0.606 0.606) 1.050 11.532 ( 1.357 1.357 1.357) 2.350 11.532 ( 1.357 1.357 1.357) 2.350 11.562 ( 0.058 0.058 0.058) 0.101 11.562 ( 0.058 0.058 0.058) 0.101 11.584 ( 2.732 2.732 2.732) 4.732 11.590 ( -0.085 -0.085 -0.085) 0.147 11.624 ( -0.896 -0.896 -0.896) 1.552 11.624 ( -0.896 -0.896 -0.896) 1.552 11.695 ( -0.882 -0.882 -0.882) 1.527 11.695 ( -0.882 -0.882 -0.882) 1.527 11.697 ( -1.950 -1.950 -1.950) 3.377 11.740 ( -1.212 -1.212 -1.212) 2.100 11.740 ( -1.212 -1.212 -1.212) 2.100 11.814 ( 1.445 1.445 1.445) 2.503 11.875 ( 2.374 2.374 2.374) 4.111 11.937 ( 1.802 1.802 1.802) 3.122 11.937 ( 1.802 1.802 1.802) 3.122 12.180 ( -2.347 -2.347 -2.347) 4.065 12.180 ( -2.347 -2.347 -2.347) 4.065 12.192 ( -2.386 -2.386 -2.386) 4.133 12.295 ( -4.058 -4.058 -4.058) 7.029 ======================= Grid point 32 (8/10) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -14.738 10.613 10.613) 21.035 1.265 ( 14.738 10.613 10.613) 21.035 1.323 ( -16.042 10.089 10.089) 21.470 1.323 ( 16.042 10.089 10.089) 21.470 1.717 ( -6.883 -2.936 -2.936) 8.039 1.717 ( 6.883 -2.936 -2.936) 8.039 1.764 ( -9.202 -5.185 -5.185) 11.766 1.764 ( 9.202 -5.185 -5.185) 11.766 1.830 ( -4.136 -2.984 -2.984) 5.909 1.830 ( 4.136 -2.984 -2.984) 5.909 1.913 ( -2.803 -1.792 -1.792) 3.778 1.913 ( 2.803 -1.792 -1.792) 3.778 1.975 ( -0.089 -2.364 -2.364) 3.345 1.975 ( 0.089 -2.364 -2.364) 3.345 2.100 ( -2.999 -0.493 -0.493) 3.079 2.100 ( 2.999 -0.493 -0.493) 3.079 2.137 ( -0.305 4.028 4.028) 5.705 2.137 ( 0.305 4.028 4.028) 5.705 2.190 ( -6.636 3.110 3.110) 7.961 2.190 ( 6.636 3.110 3.110) 7.961 2.259 ( -8.189 3.519 3.519) 9.583 2.259 ( 8.189 3.519 3.519) 9.583 2.289 ( -3.805 2.830 2.830) 5.523 2.289 ( 3.805 2.830 2.830) 5.523 2.322 ( -2.799 1.758 1.758) 3.744 2.322 ( 2.799 1.758 1.758) 3.744 2.356 ( -3.676 3.174 3.174) 5.802 2.356 ( 3.676 3.174 3.174) 5.802 2.385 ( -0.231 0.649 0.649) 0.946 2.385 ( 0.231 0.649 0.649) 0.946 2.442 ( -0.250 -1.277 -1.277) 1.824 2.442 ( 0.250 -1.277 -1.277) 1.824 2.471 ( -0.081 1.215 1.215) 1.720 2.471 ( 0.081 1.215 1.215) 1.720 2.479 ( -0.225 -2.962 -2.962) 4.195 2.479 ( 0.225 -2.962 -2.962) 4.195 2.501 ( -0.196 -0.033 -0.033) 0.201 2.501 ( 0.196 -0.033 -0.033) 0.201 2.543 ( -0.651 0.739 0.739) 1.232 2.543 ( 0.651 0.739 0.739) 1.232 2.588 ( -1.375 -0.332 -0.332) 1.453 2.588 ( 1.375 -0.332 -0.332) 1.453 2.600 ( -0.452 0.874 0.874) 1.317 2.600 ( 0.452 0.874 0.874) 1.317 2.662 ( -0.088 0.349 0.349) 0.501 2.662 ( 0.088 0.349 0.349) 0.501 2.692 ( -0.921 -0.490 -0.490) 1.153 2.692 ( 0.921 -0.490 -0.490) 1.153 2.732 ( -0.155 -0.283 -0.283) 0.430 2.732 ( 0.155 -0.283 -0.283) 0.430 2.781 ( -0.982 0.008 0.008) 0.982 2.781 ( 0.982 0.008 0.008) 0.982 2.818 ( -1.755 0.396 0.396) 1.842 2.818 ( 1.755 0.396 0.396) 1.842 2.833 ( -0.108 -0.344 -0.344) 0.499 2.833 ( 0.108 -0.344 -0.344) 0.499 2.857 ( -1.606 -0.998 -0.998) 2.139 2.857 ( 1.606 -0.998 -0.998) 2.139 2.901 ( -0.248 0.638 0.638) 0.936 2.901 ( 0.248 0.638 0.638) 0.936 2.984 ( -0.638 -2.609 -2.609) 3.745 2.984 ( 0.638 -2.609 -2.609) 3.745 3.010 ( -1.461 -0.863 -0.863) 1.903 3.010 ( 1.461 -0.863 -0.863) 1.903 3.160 ( -4.005 -0.267 -0.267) 4.022 3.160 ( 4.005 -0.267 -0.267) 4.022 3.173 ( -0.089 -2.409 -2.409) 3.408 3.173 ( 0.089 -2.409 -2.409) 3.408 3.264 ( -1.155 -2.607 -2.607) 3.863 3.264 ( 1.155 -2.607 -2.607) 3.863 3.334 ( -2.189 -1.051 -1.051) 2.646 3.334 ( 2.189 -1.051 -1.051) 2.646 3.368 ( -0.196 1.775 1.775) 2.517 3.368 ( 0.196 1.775 1.775) 2.517 3.446 ( -0.406 1.420 1.420) 2.049 3.446 ( 0.406 1.420 1.420) 2.049 3.528 ( -2.665 0.214 0.214) 2.682 3.528 ( 2.665 0.214 0.214) 2.682 3.537 ( -1.383 -0.143 -0.143) 1.398 3.537 ( 1.383 -0.143 -0.143) 1.398 3.581 ( -5.094 -0.743 -0.743) 5.201 3.581 ( 5.094 -0.743 -0.743) 5.201 3.662 ( -0.543 0.302 0.302) 0.691 3.662 ( 0.543 0.302 0.302) 0.691 3.713 ( -3.561 -0.916 -0.916) 3.789 3.713 ( 3.561 -0.916 -0.916) 3.789 3.725 ( -4.372 1.355 1.355) 4.773 3.725 ( 4.372 1.355 1.355) 4.773 3.808 ( -1.715 -2.774 -2.774) 4.282 3.808 ( 1.715 -2.774 -2.774) 4.282 3.863 ( -0.026 1.280 1.280) 1.811 3.863 ( 0.026 1.280 1.280) 1.811 3.989 ( -2.214 -3.417 -3.417) 5.315 3.989 ( 2.214 -3.417 -3.417) 5.315 4.123 ( -4.047 -4.393 -4.393) 7.414 4.123 ( 4.047 -4.393 -4.393) 7.414 4.708 ( -0.132 0.463 0.463) 0.668 4.708 ( 0.132 0.463 0.463) 0.668 4.736 ( -1.249 0.110 0.110) 1.258 4.736 ( 1.249 0.110 0.110) 1.258 4.764 ( -0.864 -0.551 -0.551) 1.163 4.764 ( 0.864 -0.551 -0.551) 1.163 4.798 ( -0.285 0.587 0.587) 0.877 4.798 ( 0.285 0.587 0.587) 0.877 4.819 ( -0.649 0.683 0.683) 1.164 4.819 ( 0.649 0.683 0.683) 1.164 4.845 ( -0.246 -0.467 -0.467) 0.705 4.845 ( 0.246 -0.467 -0.467) 0.705 4.853 ( -0.105 -0.576 -0.576) 0.821 4.853 ( 0.105 -0.576 -0.576) 0.821 4.874 ( -0.175 -0.158 -0.158) 0.284 4.874 ( 0.175 -0.158 -0.158) 0.284 4.900 ( -2.599 1.821 1.821) 3.658 4.900 ( 2.599 1.821 1.821) 3.658 4.948 ( -0.198 0.522 0.522) 0.764 4.948 ( 0.198 0.522 0.522) 0.764 4.957 ( -0.533 0.134 0.134) 0.566 4.957 ( 0.533 0.134 0.134) 0.566 4.984 ( -1.347 0.530 0.530) 1.541 4.984 ( 1.347 0.530 0.530) 1.541 5.005 ( -0.115 -0.550 -0.550) 0.787 5.005 ( 0.115 -0.550 -0.550) 0.787 5.017 ( -0.010 0.256 0.256) 0.362 5.017 ( 0.010 0.256 0.256) 0.362 5.036 ( -0.008 0.462 0.462) 0.654 5.036 ( 0.008 0.462 0.462) 0.654 5.058 ( -0.384 -0.253 -0.253) 0.525 5.058 ( 0.384 -0.253 -0.253) 0.525 5.083 ( -0.409 0.382 0.382) 0.678 5.083 ( 0.409 0.382 0.382) 0.678 5.114 ( -0.022 -0.407 -0.407) 0.576 5.114 ( 0.022 -0.407 -0.407) 0.576 5.151 ( -0.396 -0.480 -0.480) 0.785 5.151 ( 0.396 -0.480 -0.480) 0.785 5.179 ( -0.256 -0.995 -0.995) 1.430 5.179 ( 0.256 -0.995 -0.995) 1.430 5.205 ( -0.555 1.344 1.344) 1.980 5.205 ( 0.555 1.344 1.344) 1.980 5.268 ( -0.086 2.524 2.524) 3.570 5.268 ( 0.086 2.524 2.524) 3.570 5.366 ( -0.554 0.962 0.962) 1.468 5.366 ( 0.554 0.962 0.962) 1.468 5.588 ( -9.160 -4.802 -4.802) 11.403 5.588 ( 9.160 -4.802 -4.802) 11.403 5.849 ( -0.003 0.229 0.229) 0.323 5.849 ( 0.003 0.229 0.229) 0.323 5.888 ( -0.852 -0.342 -0.342) 0.979 5.888 ( 0.852 -0.342 -0.342) 0.979 5.908 ( -0.386 0.211 0.211) 0.488 5.908 ( 0.386 0.211 0.211) 0.488 5.925 ( -0.155 -0.469 -0.469) 0.682 5.925 ( 0.155 -0.469 -0.469) 0.682 5.954 ( -0.239 -1.449 -1.449) 2.063 5.954 ( 0.239 -1.449 -1.449) 2.063 6.005 ( -0.256 -0.074 -0.074) 0.277 6.005 ( 0.256 -0.074 -0.074) 0.277 6.028 ( -0.665 0.123 0.123) 0.688 6.028 ( 0.665 0.123 0.123) 0.688 6.072 ( -0.166 -2.306 -2.306) 3.265 6.072 ( 0.166 -2.306 -2.306) 3.265 6.109 ( -0.075 2.290 2.290) 3.239 6.109 ( 0.075 2.290 2.290) 3.239 6.208 ( -4.099 0.961 0.961) 4.319 6.208 ( 4.099 0.961 0.961) 4.319 6.258 ( -1.753 1.862 1.862) 3.163 6.258 ( 1.753 1.862 1.862) 3.163 6.313 ( -0.165 1.391 1.391) 1.973 6.313 ( 0.165 1.391 1.391) 1.973 6.355 ( -0.556 -0.562 -0.562) 0.969 6.355 ( 0.556 -0.562 -0.562) 0.969 6.364 ( -1.058 0.029 0.029) 1.059 6.364 ( 1.058 0.029 0.029) 1.059 6.382 ( -0.201 1.575 1.575) 2.237 6.382 ( 0.201 1.575 1.575) 2.237 6.419 ( -0.556 0.882 0.882) 1.365 6.419 ( 0.556 0.882 0.882) 1.365 6.467 ( -0.500 0.859 0.859) 1.313 6.467 ( 0.500 0.859 0.859) 1.313 6.535 ( -1.417 0.197 0.197) 1.444 6.535 ( 1.417 0.197 0.197) 1.444 6.590 ( -0.822 -0.890 -0.890) 1.504 6.590 ( 0.822 -0.890 -0.890) 1.504 6.628 ( -1.407 -2.089 -2.089) 3.272 6.628 ( 1.407 -2.089 -2.089) 3.272 10.828 ( -0.273 1.043 1.043) 1.500 10.828 ( 0.273 1.043 1.043) 1.500 10.858 ( -1.886 0.465 0.465) 1.997 10.858 ( 1.886 0.465 0.465) 1.997 10.874 ( -0.597 0.086 0.086) 0.609 10.874 ( 0.597 0.086 0.086) 0.609 10.899 ( -0.013 -0.324 -0.324) 0.459 10.899 ( 0.013 -0.324 -0.324) 0.459 11.491 ( -0.231 1.418 1.418) 2.018 11.491 ( 0.231 1.418 1.418) 2.018 11.519 ( -1.083 1.242 1.242) 2.063 11.519 ( 1.083 1.242 1.242) 2.063 11.567 ( -0.040 0.870 0.870) 1.231 11.567 ( 0.040 0.870 0.870) 1.231 11.574 ( -0.445 0.959 0.959) 1.428 11.574 ( 0.445 0.959 0.959) 1.428 11.616 ( -3.300 0.336 0.336) 3.334 11.616 ( 3.300 0.336 0.336) 3.334 11.656 ( -0.010 -0.414 -0.414) 0.586 11.656 ( 0.010 -0.414 -0.414) 0.586 11.667 ( -0.064 -0.571 -0.571) 0.810 11.667 ( 0.064 -0.571 -0.571) 0.810 11.729 ( -0.001 -1.868 -1.868) 2.642 11.729 ( 0.001 -1.868 -1.868) 2.642 11.851 ( -2.005 3.304 3.304) 5.084 11.851 ( 2.005 3.304 3.304) 5.084 11.992 ( -0.274 0.198 0.198) 0.392 11.992 ( 0.274 0.198 0.198) 0.392 12.116 ( -0.003 -1.815 -1.815) 2.567 12.116 ( 0.003 -1.815 -1.815) 2.567 12.222 ( -2.874 -4.685 -4.685) 7.222 12.222 ( 2.874 -4.685 -4.685) 7.222 ======================= Grid point 39 (9/10) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 0.000 0.000 4.938) 4.938 1.469 ( 0.000 0.000 4.938) 4.938 1.505 ( 0.000 0.000 3.205) 3.205 1.505 ( 0.000 0.000 3.205) 3.205 1.511 ( -0.000 -0.000 9.151) 9.151 1.549 ( -0.000 -0.000 9.628) 9.628 1.656 ( 0.000 0.000 2.870) 2.870 1.747 ( 0.000 0.000 4.456) 4.456 1.792 ( 0.000 0.000 -5.584) 5.584 1.792 ( 0.000 0.000 -5.584) 5.584 1.901 ( 0.000 0.000 -6.065) 6.065 1.922 ( 0.000 0.000 -8.651) 8.651 1.976 ( -0.000 -0.000 -6.757) 6.757 1.976 ( 0.000 0.000 -6.757) 6.757 2.001 ( 0.000 0.000 -4.842) 4.842 2.076 ( 0.000 0.000 -7.412) 7.412 2.209 ( -0.000 -0.000 4.210) 4.210 2.209 ( 0.000 0.000 4.210) 4.210 2.211 ( 0.000 0.000 1.912) 1.912 2.239 ( 0.000 0.000 -0.853) 0.853 2.269 ( 0.000 0.000 7.477) 7.477 2.326 ( 0.000 0.000 3.692) 3.692 2.326 ( 0.000 0.000 3.692) 3.692 2.328 ( -0.000 -0.000 -1.823) 1.823 2.329 ( 0.000 0.000 1.135) 1.135 2.370 ( 0.000 0.000 3.562) 3.562 2.370 ( 0.000 0.000 3.562) 3.562 2.376 ( -0.000 -0.000 0.760) 0.760 2.383 ( -0.000 -0.000 -2.856) 2.856 2.398 ( 0.000 0.000 4.060) 4.060 2.430 ( 0.000 0.000 1.313) 1.313 2.430 ( 0.000 0.000 1.313) 1.313 2.471 ( 0.000 0.000 -4.236) 4.236 2.476 ( 0.000 0.000 0.803) 0.803 2.476 ( 0.000 0.000 0.803) 0.803 2.485 ( 0.000 0.000 1.937) 1.937 2.524 ( 0.000 0.000 5.191) 5.191 2.566 ( 0.000 0.000 1.148) 1.148 2.566 ( 0.000 0.000 1.148) 1.148 2.577 ( 0.000 0.000 -1.011) 1.011 2.583 ( 0.000 0.000 -1.801) 1.801 2.613 ( 0.000 0.000 0.349) 0.349 2.616 ( 0.000 0.000 1.356) 1.356 2.635 ( 0.000 0.000 0.097) 0.097 2.635 ( 0.000 0.000 0.097) 0.097 2.667 ( 0.000 0.000 0.353) 0.353 2.670 ( 0.000 0.000 1.855) 1.855 2.714 ( -0.000 -0.000 -0.057) 0.057 2.730 ( 0.000 0.000 5.209) 5.209 2.730 ( 0.000 0.000 5.209) 5.209 2.753 ( 0.000 0.000 -1.394) 1.394 2.753 ( 0.000 0.000 -1.394) 1.394 2.774 ( -0.000 -0.000 -1.488) 1.488 2.834 ( 0.000 0.000 4.445) 4.445 2.834 ( 0.000 0.000 4.445) 4.445 2.851 ( 0.000 0.000 -5.680) 5.680 2.856 ( 0.000 0.000 -3.660) 3.660 2.856 ( 0.000 0.000 -3.660) 3.660 2.868 ( -0.000 -0.000 3.561) 3.561 2.897 ( 0.000 0.000 5.159) 5.159 2.923 ( 0.000 0.000 0.879) 0.879 2.954 ( -0.000 -0.000 0.207) 0.207 2.954 ( -0.000 -0.000 0.207) 0.207 2.958 ( 0.000 0.000 4.302) 4.302 3.054 ( 0.000 0.000 -2.025) 2.025 3.145 ( 0.000 0.000 -5.445) 5.445 3.170 ( -0.000 -0.000 -0.614) 0.614 3.170 ( 0.000 0.000 -0.614) 0.614 3.238 ( 0.000 0.000 0.435) 0.435 3.275 ( 0.000 0.000 -2.468) 2.468 3.341 ( 0.000 0.000 -3.877) 3.877 3.341 ( 0.000 0.000 -3.877) 3.877 3.374 ( 0.000 0.000 7.595) 7.595 3.392 ( 0.000 0.000 2.062) 2.062 3.463 ( 0.000 0.000 0.690) 0.690 3.463 ( 0.000 0.000 0.690) 0.690 3.520 ( 0.000 0.000 -0.063) 0.063 3.547 ( 0.000 0.000 -0.072) 0.072 3.558 ( 0.000 0.000 -3.758) 3.758 3.558 ( 0.000 0.000 -3.758) 3.758 3.570 ( -0.000 -0.000 -8.714) 8.714 3.583 ( 0.000 0.000 0.558) 0.558 3.654 ( 0.000 0.000 -2.752) 2.752 3.654 ( 0.000 0.000 -2.752) 2.752 3.707 ( 0.000 0.000 -5.210) 5.210 3.710 ( 0.000 0.000 -3.245) 3.245 3.710 ( 0.000 0.000 -3.245) 3.245 3.749 ( 0.000 0.000 5.386) 5.386 3.757 ( 0.000 0.000 -5.606) 5.606 3.834 ( 0.000 0.000 4.289) 4.289 3.848 ( 0.000 0.000 2.580) 2.580 3.848 ( 0.000 0.000 2.580) 2.580 3.956 ( 0.000 0.000 -1.278) 1.278 3.998 ( -0.000 -0.000 -3.737) 3.737 3.998 ( 0.000 0.000 -3.737) 3.737 4.086 ( 0.000 0.000 -7.523) 7.523 4.704 ( 0.000 0.000 1.368) 1.368 4.734 ( 0.000 0.000 -0.310) 0.310 4.734 ( 0.000 0.000 -0.310) 0.310 4.744 ( 0.000 0.000 -0.402) 0.402 4.745 ( 0.000 0.000 -1.169) 1.169 4.767 ( 0.000 0.000 -1.425) 1.425 4.801 ( 0.000 0.000 1.852) 1.852 4.807 ( 0.000 0.000 0.343) 0.343 4.816 ( 0.000 0.000 0.907) 0.907 4.816 ( 0.000 0.000 0.907) 0.907 4.833 ( 0.000 0.000 0.565) 0.565 4.833 ( 0.000 0.000 0.565) 0.565 4.857 ( 0.000 0.000 -0.508) 0.508 4.857 ( 0.000 0.000 -0.508) 0.508 4.860 ( 0.000 0.000 -0.502) 0.502 4.904 ( 0.000 0.000 -2.339) 2.339 4.925 ( 0.000 0.000 2.305) 2.305 4.925 ( 0.000 0.000 2.305) 2.305 4.949 ( 0.000 0.000 0.867) 0.867 4.949 ( 0.000 0.000 0.867) 0.867 4.959 ( 0.000 0.000 3.637) 3.637 4.963 ( -0.000 -0.000 3.345) 3.345 4.974 ( -0.000 -0.000 1.390) 1.390 4.974 ( 0.000 0.000 -1.554) 1.554 4.974 ( 0.000 0.000 -1.554) 1.554 5.006 ( 0.000 0.000 2.294) 2.294 5.042 ( -0.000 -0.000 2.719) 2.719 5.044 ( 0.000 0.000 -1.077) 1.077 5.044 ( 0.000 0.000 -1.077) 1.077 5.046 ( 0.000 0.000 2.490) 2.490 5.059 ( 0.000 0.000 0.210) 0.210 5.059 ( 0.000 0.000 0.210) 0.210 5.073 ( 0.000 0.000 -3.177) 3.177 5.085 ( 0.000 0.000 0.596) 0.596 5.125 ( 0.000 0.000 -0.331) 0.331 5.125 ( 0.000 0.000 -0.331) 0.331 5.127 ( -0.000 -0.000 -3.675) 3.675 5.128 ( 0.000 0.000 -1.326) 1.326 5.152 ( 0.000 0.000 -0.510) 0.510 5.180 ( 0.000 0.000 -2.737) 2.737 5.225 ( 0.000 0.000 4.444) 4.444 5.225 ( 0.000 0.000 4.444) 4.444 5.267 ( 0.000 0.000 2.610) 2.610 5.326 ( 0.000 0.000 1.648) 1.648 5.385 ( 0.000 0.000 0.703) 0.703 5.455 ( 0.000 0.000 -4.219) 4.219 5.455 ( 0.000 0.000 -4.219) 4.219 5.506 ( 0.000 0.000 -4.738) 4.738 5.847 ( 0.000 0.000 0.889) 0.889 5.865 ( 0.000 0.000 1.024) 1.024 5.887 ( 0.000 0.000 -1.045) 1.045 5.887 ( 0.000 0.000 -1.045) 1.045 5.888 ( -0.000 -0.000 -0.350) 0.350 5.908 ( 0.000 0.000 0.688) 0.688 5.908 ( 0.000 0.000 0.688) 0.688 5.933 ( 0.000 0.000 -0.790) 0.790 5.933 ( 0.000 0.000 -0.790) 0.790 5.951 ( 0.000 0.000 -4.633) 4.633 5.982 ( 0.000 0.000 1.589) 1.589 6.011 ( 0.000 0.000 -0.330) 0.330 6.021 ( 0.000 0.000 0.289) 0.289 6.040 ( 0.000 0.000 -0.525) 0.525 6.054 ( 0.000 0.000 -3.662) 3.662 6.054 ( 0.000 0.000 -3.662) 3.662 6.109 ( 0.000 0.000 5.279) 5.279 6.219 ( 0.000 0.000 2.857) 2.857 6.219 ( 0.000 0.000 2.857) 2.857 6.231 ( 0.000 0.000 1.745) 1.745 6.232 ( -0.000 -0.000 0.779) 0.779 6.288 ( 0.000 0.000 1.964) 1.964 6.309 ( 0.000 0.000 1.875) 1.875 6.309 ( 0.000 0.000 1.875) 1.875 6.336 ( -0.000 -0.000 0.794) 0.794 6.357 ( 0.000 0.000 -2.163) 2.163 6.367 ( 0.000 0.000 -2.914) 2.914 6.386 ( 0.000 0.000 -3.995) 3.995 6.387 ( -0.000 -0.000 4.985) 4.985 6.387 ( 0.000 0.000 4.985) 4.985 6.466 ( 0.000 0.000 1.356) 1.356 6.471 ( 0.000 0.000 0.282) 0.282 6.487 ( 0.000 0.000 0.110) 0.110 6.494 ( -0.000 -0.000 1.305) 1.305 6.494 ( 0.000 0.000 1.305) 1.305 6.500 ( -0.000 -0.000 0.323) 0.323 6.580 ( 0.000 0.000 -2.698) 2.698 6.580 ( 0.000 0.000 -2.698) 2.698 6.604 ( 0.000 0.000 -1.983) 1.983 6.604 ( 0.000 0.000 -1.983) 1.983 10.836 ( 0.000 0.000 1.517) 1.517 10.857 ( 0.000 0.000 0.829) 0.829 10.864 ( 0.000 0.000 0.590) 0.590 10.864 ( 0.000 0.000 0.590) 0.590 10.874 ( 0.000 0.000 0.315) 0.315 10.874 ( 0.000 0.000 0.315) 0.315 10.875 ( -0.000 -0.000 0.194) 0.194 10.905 ( 0.000 0.000 -1.207) 1.207 11.490 ( 0.000 0.000 2.983) 2.983 11.528 ( 0.000 0.000 2.518) 2.518 11.537 ( 0.000 0.000 2.329) 2.329 11.537 ( 0.000 0.000 2.329) 2.329 11.575 ( 0.000 0.000 -0.423) 0.423 11.582 ( -0.000 -0.000 0.612) 0.612 11.582 ( 0.000 0.000 0.612) 0.612 11.609 ( -0.000 -0.000 -0.456) 0.456 11.609 ( 0.000 0.000 -0.456) 0.456 11.614 ( 0.000 0.000 -0.311) 0.311 11.624 ( -0.000 -0.000 0.911) 0.911 11.647 ( 0.000 0.000 0.585) 0.585 11.664 ( 0.000 0.000 -1.019) 1.019 11.687 ( 0.000 0.000 -1.515) 1.515 11.687 ( 0.000 0.000 -1.515) 1.515 11.715 ( 0.000 0.000 -3.825) 3.825 11.916 ( 0.000 0.000 3.379) 3.379 11.916 ( 0.000 0.000 3.379) 3.379 11.916 ( -0.000 -0.000 5.667) 5.667 12.056 ( 0.000 0.000 -1.507) 1.507 12.058 ( 0.000 0.000 -1.967) 1.967 12.139 ( 0.000 0.000 -5.116) 5.116 12.139 ( 0.000 0.000 -5.116) 5.116 12.143 ( -0.000 -0.000 -4.408) 4.408 ======================= Grid point 78 (10/10) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.706 ( -3.205 -3.205 -3.205) 5.551 1.706 ( -3.204 -3.204 -3.204) 5.549 1.706 ( -3.190 -3.190 -3.190) 5.526 1.706 ( 3.190 3.190 3.190) 5.526 1.706 ( 3.204 3.204 3.204) 5.549 1.706 ( 3.205 3.205 3.205) 5.551 1.885 ( -3.816 -3.816 -3.816) 6.610 1.885 ( -3.874 -3.874 -3.874) 6.709 1.885 ( -0.997 -0.997 -0.997) 1.727 1.885 ( 0.997 0.997 0.997) 1.727 1.885 ( 3.874 3.874 3.874) 6.709 1.885 ( 3.816 3.816 3.816) 6.610 2.271 ( -1.756 -1.756 -1.756) 3.041 2.271 ( -1.764 -1.764 -1.764) 3.056 2.271 ( -0.142 -0.142 -0.142) 0.246 2.271 ( 0.142 0.142 0.142) 0.246 2.271 ( 1.764 1.764 1.764) 3.056 2.271 ( 1.756 1.756 1.756) 3.041 2.375 ( -1.091 -1.091 -1.091) 1.889 2.375 ( -0.884 -0.884 -0.884) 1.532 2.375 ( -0.780 -0.780 -0.780) 1.350 2.375 ( 0.780 0.780 0.780) 1.350 2.375 ( 0.884 0.884 0.884) 1.532 2.375 ( 1.091 1.091 1.091) 1.889 2.400 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.525 ( -1.900 -1.900 -1.900) 3.290 2.525 ( -1.942 -1.942 -1.942) 3.364 2.525 ( -1.007 -1.007 -1.007) 1.745 2.525 ( 1.007 1.007 1.007) 1.745 2.525 ( 1.942 1.942 1.942) 3.364 2.525 ( 1.900 1.900 1.900) 3.290 2.591 ( -0.000 -0.000 -0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.628 ( -1.354 -1.354 -1.354) 2.346 2.628 ( -1.354 -1.354 -1.354) 2.346 2.628 ( -1.353 -1.353 -1.353) 2.343 2.628 ( 1.353 1.353 1.353) 2.343 2.628 ( 1.354 1.354 1.354) 2.346 2.628 ( 1.354 1.354 1.354) 2.346 2.728 ( -1.710 -1.710 -1.710) 2.962 2.728 ( -1.749 -1.749 -1.749) 3.029 2.728 ( -0.903 -0.903 -0.903) 1.564 2.728 ( 0.903 0.903 0.903) 1.564 2.728 ( 1.749 1.749 1.749) 3.029 2.728 ( 1.710 1.710 1.710) 2.962 2.803 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.977 ( -1.401 -1.401 -1.401) 2.426 2.977 ( -1.375 -1.375 -1.375) 2.381 2.977 ( -1.305 -1.305 -1.305) 2.261 2.977 ( 1.305 1.305 1.305) 2.261 2.977 ( 1.375 1.375 1.375) 2.381 2.977 ( 1.401 1.401 1.401) 2.426 2.982 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.137 ( -5.651 -5.651 -5.651) 9.788 3.137 ( -3.617 -3.617 -3.617) 6.265 3.137 ( -3.287 -3.287 -3.287) 5.693 3.137 ( 3.287 3.287 3.287) 5.693 3.137 ( 3.617 3.617 3.617) 6.265 3.137 ( 5.651 5.651 5.651) 9.788 3.174 ( -0.000 -0.000 -0.000) 0.000 3.174 ( -0.000 -0.000 -0.000) 0.000 3.460 ( -1.406 -1.406 -1.406) 2.436 3.460 ( -1.431 -1.431 -1.431) 2.479 3.460 ( -1.043 -1.043 -1.043) 1.807 3.460 ( 1.043 1.043 1.043) 1.807 3.460 ( 1.431 1.431 1.431) 2.479 3.460 ( 1.406 1.406 1.406) 2.436 3.615 ( -0.000 -0.000 -0.000) 0.000 3.615 ( -0.000 -0.000 -0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.621 ( -2.984 -2.984 -2.984) 5.169 3.621 ( -2.171 -2.171 -2.171) 3.760 3.621 ( -1.926 -1.926 -1.926) 3.336 3.621 ( 1.926 1.926 1.926) 3.336 3.621 ( 2.171 2.171 2.171) 3.760 3.621 ( 2.984 2.984 2.984) 5.169 3.911 ( -3.581 -3.581 -3.581) 6.202 3.911 ( -3.136 -3.136 -3.136) 5.433 3.911 ( -2.789 -2.789 -2.789) 4.830 3.911 ( 2.789 2.789 2.789) 4.830 3.911 ( 3.136 3.136 3.136) 5.433 3.911 ( 3.581 3.581 3.581) 6.202 3.924 ( -0.000 -0.000 -0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 4.737 ( -0.547 -0.547 -0.547) 0.947 4.737 ( -0.548 -0.548 -0.548) 0.950 4.737 ( -0.516 -0.516 -0.516) 0.893 4.737 ( 0.516 0.516 0.516) 0.893 4.737 ( 0.548 0.548 0.548) 0.950 4.737 ( 0.547 0.547 0.547) 0.947 4.836 ( -1.203 -1.203 -1.203) 2.084 4.836 ( -1.229 -1.229 -1.229) 2.129 4.836 ( -0.544 -0.544 -0.544) 0.943 4.836 ( 0.544 0.544 0.544) 0.943 4.836 ( 1.229 1.229 1.229) 2.129 4.836 ( 1.203 1.203 1.203) 2.084 4.838 ( -0.000 -0.000 -0.000) 0.000 4.838 ( -0.000 -0.000 -0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.959 ( 0.000 0.000 0.000) 0.000 4.959 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 5.020 ( -0.905 -0.905 -0.905) 1.568 5.020 ( -0.900 -0.900 -0.900) 1.559 5.020 ( -0.876 -0.876 -0.876) 1.517 5.020 ( 0.876 0.876 0.876) 1.517 5.020 ( 0.900 0.900 0.900) 1.559 5.020 ( 0.905 0.905 0.905) 1.568 5.058 ( -0.763 -0.763 -0.763) 1.322 5.058 ( -0.780 -0.780 -0.780) 1.352 5.058 ( -0.379 -0.379 -0.379) 0.657 5.058 ( 0.379 0.379 0.379) 0.657 5.058 ( 0.780 0.780 0.780) 1.352 5.058 ( 0.763 0.763 0.763) 1.322 5.125 ( -1.289 -1.289 -1.289) 2.232 5.125 ( -1.019 -1.019 -1.019) 1.764 5.125 ( -0.898 -0.898 -0.898) 1.555 5.125 ( 0.898 0.898 0.898) 1.555 5.125 ( 1.019 1.019 1.019) 1.764 5.125 ( 1.289 1.289 1.289) 2.232 5.307 ( -0.000 -0.000 -0.000) 0.000 5.307 ( -0.000 -0.000 -0.000) 0.000 5.370 ( -2.702 -2.702 -2.702) 4.680 5.370 ( -2.494 -2.494 -2.494) 4.320 5.370 ( -2.255 -2.255 -2.255) 3.905 5.370 ( 2.255 2.255 2.255) 3.905 5.370 ( 2.494 2.494 2.494) 4.320 5.370 ( 2.702 2.702 2.702) 4.680 5.878 ( -0.827 -0.827 -0.827) 1.433 5.878 ( -0.834 -0.834 -0.834) 1.445 5.878 ( -0.722 -0.722 -0.722) 1.251 5.878 ( 0.722 0.722 0.722) 1.251 5.878 ( 0.834 0.834 0.834) 1.445 5.878 ( 0.827 0.827 0.827) 1.433 5.919 ( 0.000 0.000 0.000) 0.000 5.919 ( 0.000 0.000 0.000) 0.000 5.919 ( 0.000 0.000 0.000) 0.000 5.919 ( 0.000 0.000 0.000) 0.000 6.015 ( -0.541 -0.541 -0.541) 0.937 6.015 ( -0.547 -0.547 -0.547) 0.947 6.015 ( -0.095 -0.095 -0.095) 0.165 6.015 ( 0.095 0.095 0.095) 0.165 6.015 ( 0.547 0.547 0.547) 0.947 6.015 ( 0.541 0.541 0.541) 0.937 6.253 ( -2.279 -2.279 -2.279) 3.947 6.253 ( -2.278 -2.278 -2.278) 3.946 6.253 ( -2.270 -2.270 -2.270) 3.932 6.253 ( 2.270 2.270 2.270) 3.932 6.253 ( 2.278 2.278 2.278) 3.946 6.253 ( 2.279 2.279 2.279) 3.947 6.334 ( -0.439 -0.439 -0.439) 0.760 6.334 ( -0.448 -0.448 -0.448) 0.777 6.334 ( -0.227 -0.227 -0.227) 0.393 6.334 ( 0.227 0.227 0.227) 0.393 6.334 ( 0.448 0.448 0.448) 0.777 6.334 ( 0.439 0.439 0.439) 0.760 6.485 ( -0.475 -0.475 -0.475) 0.823 6.485 ( -0.485 -0.485 -0.485) 0.839 6.485 ( -0.318 -0.318 -0.318) 0.550 6.485 ( 0.318 0.318 0.318) 0.550 6.485 ( 0.485 0.485 0.485) 0.839 6.485 ( 0.475 0.475 0.475) 0.823 6.506 ( -0.000 -0.000 -0.000) 0.000 6.506 ( -0.000 -0.000 -0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 6.581 ( 0.000 0.000 0.000) 0.000 6.581 ( 0.000 0.000 0.000) 0.000 10.872 ( -0.686 -0.686 -0.686) 1.189 10.872 ( -0.696 -0.696 -0.696) 1.206 10.872 ( -0.548 -0.548 -0.548) 0.949 10.872 ( 0.548 0.548 0.548) 0.949 10.872 ( 0.696 0.696 0.696) 1.206 10.872 ( 0.686 0.686 0.686) 1.189 10.877 ( 0.000 0.000 0.000) 0.000 10.877 ( 0.000 0.000 0.000) 0.000 11.564 ( -1.408 -1.408 -1.408) 2.440 11.564 ( -1.334 -1.334 -1.334) 2.311 11.564 ( -1.224 -1.224 -1.224) 2.120 11.564 ( 1.224 1.224 1.224) 2.120 11.564 ( 1.334 1.334 1.334) 2.311 11.564 ( 1.408 1.408 1.408) 2.440 11.603 ( 0.000 0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 11.657 ( -0.757 -0.757 -0.757) 1.312 11.657 ( -0.755 -0.755 -0.755) 1.308 11.657 ( -0.743 -0.743 -0.743) 1.286 11.657 ( 0.743 0.743 0.743) 1.286 11.657 ( 0.755 0.755 0.755) 1.308 11.657 ( 0.757 0.757 0.757) 1.312 11.999 ( 0.000 0.000 0.000) 0.000 11.999 ( 0.000 0.000 0.000) 0.000 12.034 ( -1.991 -1.991 -1.991) 3.449 12.034 ( -1.991 -1.991 -1.991) 3.449 12.034 ( -1.989 -1.989 -1.989) 3.445 12.034 ( 1.989 1.989 1.989) 3.445 12.034 ( 1.991 1.991 1.991) 3.449 12.034 ( 1.991 1.991 1.991) 3.449 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 1368.977 1368.977 1368.977 0.000 0.000 0.000 3/13824 20.0 130.549 130.549 130.549 0.000 0.000 0.000 3/13824 30.0 43.823 43.823 43.823 0.000 0.000 0.000 3/13824 40.0 21.976 21.976 21.976 0.000 0.000 0.000 3/13824 50.0 13.604 13.604 13.604 0.000 0.000 0.000 3/13824 60.0 9.565 9.565 9.565 0.000 0.000 0.000 3/13824 70.0 7.292 7.292 7.292 0.000 0.000 0.000 3/13824 80.0 5.867 5.867 5.867 0.000 0.000 0.000 3/13824 90.0 4.900 4.900 4.900 0.000 0.000 0.000 3/13824 100.0 4.204 4.204 4.204 0.000 0.000 0.000 3/13824 110.0 3.681 3.681 3.681 0.000 0.000 0.000 3/13824 120.0 3.275 3.275 3.275 0.000 0.000 0.000 3/13824 130.0 2.950 2.950 2.950 0.000 0.000 0.000 3/13824 140.0 2.685 2.685 2.685 0.000 0.000 0.000 3/13824 150.0 2.465 2.465 2.465 0.000 0.000 0.000 3/13824 160.0 2.278 2.278 2.278 0.000 0.000 0.000 3/13824 170.0 2.119 2.119 2.119 0.000 0.000 0.000 3/13824 180.0 1.980 1.980 1.980 0.000 0.000 0.000 3/13824 190.0 1.860 1.860 1.860 0.000 0.000 0.000 3/13824 200.0 1.753 1.753 1.753 0.000 0.000 0.000 3/13824 210.0 1.658 1.658 1.658 0.000 0.000 0.000 3/13824 220.0 1.574 1.574 1.574 0.000 0.000 0.000 3/13824 230.0 1.498 1.498 1.498 0.000 0.000 0.000 3/13824 240.0 1.429 1.429 1.429 0.000 0.000 0.000 3/13824 250.0 1.366 1.366 1.366 0.000 0.000 0.000 3/13824 260.0 1.309 1.309 1.309 0.000 0.000 0.000 3/13824 270.0 1.256 1.256 1.256 0.000 0.000 0.000 3/13824 280.0 1.208 1.208 1.208 0.000 0.000 0.000 3/13824 290.0 1.163 1.163 1.163 0.000 0.000 0.000 3/13824 300.0 1.121 1.121 1.121 0.000 0.000 0.000 3/13824 310.0 1.083 1.083 1.083 0.000 0.000 0.000 3/13824 320.0 1.047 1.047 1.047 0.000 0.000 0.000 3/13824 330.0 1.013 1.013 1.013 0.000 0.000 0.000 3/13824 340.0 0.982 0.982 0.982 0.000 0.000 0.000 3/13824 350.0 0.952 0.952 0.952 0.000 0.000 0.000 3/13824 360.0 0.925 0.925 0.925 0.000 0.000 0.000 3/13824 370.0 0.898 0.898 0.898 0.000 0.000 0.000 3/13824 380.0 0.874 0.874 0.874 0.000 0.000 0.000 3/13824 390.0 0.850 0.850 0.850 0.000 0.000 0.000 3/13824 400.0 0.828 0.828 0.828 0.000 0.000 0.000 3/13824 410.0 0.807 0.807 0.807 0.000 0.000 0.000 3/13824 420.0 0.787 0.787 0.787 0.000 0.000 0.000 3/13824 430.0 0.768 0.768 0.768 0.000 0.000 0.000 3/13824 440.0 0.750 0.750 0.750 0.000 0.000 0.000 3/13824 450.0 0.733 0.733 0.733 0.000 0.000 0.000 3/13824 460.0 0.717 0.717 0.717 0.000 0.000 0.000 3/13824 470.0 0.701 0.701 0.701 0.000 0.000 0.000 3/13824 480.0 0.686 0.686 0.686 0.000 0.000 0.000 3/13824 490.0 0.672 0.672 0.672 0.000 0.000 0.000 3/13824 500.0 0.658 0.658 0.658 0.000 0.000 0.000 3/13824 510.0 0.645 0.645 0.645 0.000 0.000 0.000 3/13824 520.0 0.632 0.632 0.632 0.000 0.000 0.000 3/13824 530.0 0.620 0.620 0.620 0.000 0.000 0.000 3/13824 540.0 0.608 0.608 0.608 0.000 0.000 0.000 3/13824 550.0 0.597 0.597 0.597 0.000 0.000 0.000 3/13824 560.0 0.586 0.586 0.586 0.000 0.000 0.000 3/13824 570.0 0.575 0.575 0.575 0.000 0.000 0.000 3/13824 580.0 0.565 0.565 0.565 0.000 0.000 0.000 3/13824 590.0 0.556 0.556 0.556 0.000 0.000 0.000 3/13824 600.0 0.546 0.546 0.546 0.000 0.000 0.000 3/13824 610.0 0.537 0.537 0.537 0.000 0.000 0.000 3/13824 620.0 0.528 0.528 0.528 0.000 0.000 0.000 3/13824 630.0 0.520 0.520 0.520 0.000 0.000 0.000 3/13824 640.0 0.511 0.511 0.511 0.000 0.000 0.000 3/13824 650.0 0.503 0.503 0.503 0.000 0.000 0.000 3/13824 660.0 0.496 0.496 0.496 0.000 0.000 0.000 3/13824 670.0 0.488 0.488 0.488 0.000 0.000 0.000 3/13824 680.0 0.481 0.481 0.481 0.000 0.000 0.000 3/13824 690.0 0.474 0.474 0.474 0.000 0.000 0.000 3/13824 700.0 0.467 0.467 0.467 0.000 0.000 0.000 3/13824 710.0 0.460 0.460 0.460 0.000 0.000 0.000 3/13824 720.0 0.454 0.454 0.454 0.000 0.000 0.000 3/13824 730.0 0.448 0.448 0.448 0.000 0.000 0.000 3/13824 740.0 0.441 0.441 0.441 0.000 0.000 0.000 3/13824 750.0 0.436 0.436 0.436 0.000 0.000 0.000 3/13824 760.0 0.430 0.430 0.430 0.000 0.000 0.000 3/13824 770.0 0.424 0.424 0.424 0.000 0.000 0.000 3/13824 780.0 0.419 0.419 0.419 0.000 0.000 0.000 3/13824 790.0 0.413 0.413 0.413 0.000 0.000 0.000 3/13824 800.0 0.408 0.408 0.408 0.000 0.000 0.000 3/13824 810.0 0.403 0.403 0.403 0.000 0.000 0.000 3/13824 820.0 0.398 0.398 0.398 0.000 0.000 0.000 3/13824 830.0 0.393 0.393 0.393 0.000 0.000 0.000 3/13824 840.0 0.388 0.388 0.388 0.000 0.000 0.000 3/13824 850.0 0.384 0.384 0.384 0.000 0.000 0.000 3/13824 860.0 0.379 0.379 0.379 0.000 0.000 0.000 3/13824 870.0 0.375 0.375 0.375 0.000 0.000 0.000 3/13824 880.0 0.371 0.371 0.371 0.000 0.000 0.000 3/13824 890.0 0.366 0.366 0.366 0.000 0.000 0.000 3/13824 900.0 0.362 0.362 0.362 0.000 0.000 0.000 3/13824 910.0 0.358 0.358 0.358 0.000 0.000 0.000 3/13824 920.0 0.354 0.354 0.354 0.000 0.000 0.000 3/13824 930.0 0.351 0.351 0.351 0.000 0.000 0.000 3/13824 940.0 0.347 0.347 0.347 0.000 0.000 0.000 3/13824 950.0 0.343 0.343 0.343 0.000 0.000 0.000 3/13824 960.0 0.340 0.340 0.340 0.000 0.000 0.000 3/13824 970.0 0.336 0.336 0.336 0.000 0.000 0.000 3/13824 980.0 0.333 0.333 0.333 0.000 0.000 0.000 3/13824 990.0 0.329 0.329 0.329 0.000 0.000 0.000 3/13824 1000.0 0.326 0.326 0.326 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:29:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|