----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:24:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.925961679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.925961679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.925961679999999 Atomic positions (fractional): *1 As 0.10507029483649 0.10507029483649 0.10507029483649 74.922 2 As 0.39492970516351 0.89492970516351 0.60507029483649 74.922 3 As 0.60507029483649 0.39492970516351 0.89492970516351 74.922 4 As 0.89492970516351 0.60507029483649 0.39492970516351 74.922 5 As 0.89492970516351 0.89492970516351 0.89492970516351 74.922 6 As 0.60507029483649 0.10507029483649 0.39492970516351 74.922 7 As 0.39492970516351 0.60507029483649 0.10507029483649 74.922 8 As 0.10507029483649 0.39492970516351 0.60507029483649 74.922 *9 As 0.44611050281397 0.44611050281397 0.44611050281397 74.922 10 As 0.05388949718603 0.55388949718603 0.94611050281397 74.922 11 As 0.94611050281397 0.05388949718603 0.55388949718603 74.922 12 As 0.55388949718603 0.94611050281397 0.05388949718603 74.922 13 As 0.55388949718603 0.55388949718603 0.55388949718603 74.922 14 As 0.94611050281397 0.44611050281397 0.05388949718603 74.922 15 As 0.05388949718603 0.94611050281397 0.44611050281397 74.922 16 As 0.44611050281397 0.05388949718603 0.94611050281397 74.922 *17 Cd 0.03260723886612 0.99665468181346 0.25398783987744 112.411 18 Cd 0.25398783987744 0.03260723886612 0.99665468181346 112.411 19 Cd 0.99665468181346 0.25398783987744 0.03260723886612 112.411 20 Cd 0.50334531818654 0.74601216012256 0.53260723886612 112.411 21 Cd 0.75398783987744 0.46739276113388 0.00334531818654 112.411 22 Cd 0.00334531818654 0.75398783987744 0.46739276113388 112.411 23 Cd 0.24601216012256 0.96739276113388 0.49665468181346 112.411 24 Cd 0.74601216012256 0.53260723886612 0.50334531818654 112.411 25 Cd 0.49665468181346 0.24601216012256 0.96739276113388 112.411 26 Cd 0.53260723886612 0.50334531818654 0.74601216012256 112.411 27 Cd 0.96739276113388 0.49665468181346 0.24601216012256 112.411 28 Cd 0.46739276113388 0.00334531818654 0.75398783987744 112.411 29 Cd 0.96739276113388 0.00334531818654 0.74601216012256 112.411 30 Cd 0.74601216012256 0.96739276113388 0.00334531818654 112.411 31 Cd 0.00334531818654 0.74601216012256 0.96739276113388 112.411 32 Cd 0.49665468181346 0.25398783987744 0.46739276113388 112.411 33 Cd 0.24601216012256 0.53260723886612 0.99665468181346 112.411 34 Cd 0.99665468181346 0.24601216012256 0.53260723886612 112.411 35 Cd 0.75398783987744 0.03260723886612 0.50334531818654 112.411 36 Cd 0.25398783987744 0.46739276113388 0.49665468181346 112.411 37 Cd 0.50334531818654 0.75398783987744 0.03260723886612 112.411 38 Cd 0.46739276113388 0.49665468181346 0.25398783987744 112.411 39 Cd 0.03260723886612 0.50334531818654 0.75398783987744 112.411 40 Cd 0.53260723886612 0.99665468181346 0.24601216012256 112.411 *41 Cd 0.21975890809464 0.21975890809464 0.21975890809464 112.411 42 Cd 0.28024109190536 0.78024109190536 0.71975890809464 112.411 43 Cd 0.71975890809464 0.28024109190536 0.78024109190536 112.411 44 Cd 0.78024109190536 0.71975890809464 0.28024109190536 112.411 45 Cd 0.78024109190536 0.78024109190536 0.78024109190536 112.411 46 Cd 0.71975890809464 0.21975890809464 0.28024109190536 112.411 47 Cd 0.28024109190536 0.71975890809464 0.21975890809464 112.411 48 Cd 0.21975890809464 0.28024109190536 0.71975890809464 112.411 *49 I 0.18946646072600 0.44018253131054 0.25930475100108 126.904 50 I 0.25930475100108 0.18946646072600 0.44018253131054 126.904 51 I 0.44018253131054 0.25930475100108 0.18946646072600 126.904 52 I 0.05981746868946 0.74069524899892 0.68946646072600 126.904 53 I 0.75930475100108 0.31053353927400 0.55981746868946 126.904 54 I 0.55981746868946 0.75930475100108 0.31053353927400 126.904 55 I 0.24069524899892 0.81053353927400 0.94018253131054 126.904 56 I 0.74069524899892 0.68946646072600 0.05981746868946 126.904 57 I 0.94018253131054 0.24069524899892 0.81053353927400 126.904 58 I 0.68946646072600 0.05981746868946 0.74069524899892 126.904 59 I 0.81053353927400 0.94018253131054 0.24069524899892 126.904 60 I 0.31053353927400 0.55981746868946 0.75930475100108 126.904 61 I 0.81053353927400 0.55981746868946 0.74069524899892 126.904 62 I 0.74069524899892 0.81053353927400 0.55981746868946 126.904 63 I 0.55981746868946 0.74069524899892 0.81053353927400 126.904 64 I 0.94018253131054 0.25930475100108 0.31053353927400 126.904 65 I 0.24069524899892 0.68946646072600 0.44018253131054 126.904 66 I 0.44018253131054 0.24069524899892 0.68946646072600 126.904 67 I 0.75930475100108 0.18946646072600 0.05981746868946 126.904 68 I 0.25930475100108 0.31053353927400 0.94018253131054 126.904 69 I 0.05981746868946 0.75930475100108 0.18946646072600 126.904 70 I 0.31053353927400 0.94018253131054 0.25930475100108 126.904 71 I 0.18946646072600 0.05981746868946 0.75930475100108 126.904 72 I 0.68946646072600 0.44018253131054 0.24069524899892 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.925961679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.925961679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.925961679999999 Atomic positions (fractional): *1 As 0.10507029483649 0.10507029483649 0.10507029483649 74.922 > 1 2 As 0.39492970516351 0.89492970516351 0.60507029483649 74.922 > 2 3 As 0.60507029483649 0.39492970516351 0.89492970516351 74.922 > 3 4 As 0.89492970516351 0.60507029483649 0.39492970516351 74.922 > 4 5 As 0.89492970516351 0.89492970516351 0.89492970516351 74.922 > 5 6 As 0.60507029483649 0.10507029483649 0.39492970516351 74.922 > 6 7 As 0.39492970516351 0.60507029483649 0.10507029483649 74.922 > 7 8 As 0.10507029483649 0.39492970516351 0.60507029483649 74.922 > 8 *9 As 0.44611050281397 0.44611050281397 0.44611050281397 74.922 > 9 10 As 0.05388949718603 0.55388949718603 0.94611050281397 74.922 > 10 11 As 0.94611050281397 0.05388949718603 0.55388949718603 74.922 > 11 12 As 0.55388949718603 0.94611050281397 0.05388949718603 74.922 > 12 13 As 0.55388949718603 0.55388949718603 0.55388949718603 74.922 > 13 14 As 0.94611050281397 0.44611050281397 0.05388949718603 74.922 > 14 15 As 0.05388949718603 0.94611050281397 0.44611050281397 74.922 > 15 16 As 0.44611050281397 0.05388949718603 0.94611050281397 74.922 > 16 *17 Cd 0.03260723886612 0.99665468181346 0.25398783987744 112.411 > 17 18 Cd 0.25398783987744 0.03260723886612 0.99665468181346 112.411 > 18 19 Cd 0.99665468181346 0.25398783987744 0.03260723886612 112.411 > 19 20 Cd 0.50334531818654 0.74601216012256 0.53260723886612 112.411 > 20 21 Cd 0.75398783987744 0.46739276113388 0.00334531818654 112.411 > 21 22 Cd 0.00334531818654 0.75398783987744 0.46739276113388 112.411 > 22 23 Cd 0.24601216012256 0.96739276113388 0.49665468181346 112.411 > 23 24 Cd 0.74601216012256 0.53260723886612 0.50334531818654 112.411 > 24 25 Cd 0.49665468181346 0.24601216012256 0.96739276113388 112.411 > 25 26 Cd 0.53260723886612 0.50334531818654 0.74601216012256 112.411 > 26 27 Cd 0.96739276113388 0.49665468181346 0.24601216012256 112.411 > 27 28 Cd 0.46739276113388 0.00334531818654 0.75398783987744 112.411 > 28 29 Cd 0.96739276113388 0.00334531818654 0.74601216012256 112.411 > 29 30 Cd 0.74601216012256 0.96739276113388 0.00334531818654 112.411 > 30 31 Cd 0.00334531818654 0.74601216012256 0.96739276113388 112.411 > 31 32 Cd 0.49665468181346 0.25398783987744 0.46739276113388 112.411 > 32 33 Cd 0.24601216012256 0.53260723886612 0.99665468181346 112.411 > 33 34 Cd 0.99665468181346 0.24601216012256 0.53260723886612 112.411 > 34 35 Cd 0.75398783987744 0.03260723886612 0.50334531818654 112.411 > 35 36 Cd 0.25398783987744 0.46739276113388 0.49665468181346 112.411 > 36 37 Cd 0.50334531818654 0.75398783987744 0.03260723886612 112.411 > 37 38 Cd 0.46739276113388 0.49665468181346 0.25398783987744 112.411 > 38 39 Cd 0.03260723886612 0.50334531818654 0.75398783987744 112.411 > 39 40 Cd 0.53260723886612 0.99665468181346 0.24601216012256 112.411 > 40 *41 Cd 0.21975890809464 0.21975890809464 0.21975890809464 112.411 > 41 42 Cd 0.28024109190536 0.78024109190536 0.71975890809464 112.411 > 42 43 Cd 0.71975890809464 0.28024109190536 0.78024109190536 112.411 > 43 44 Cd 0.78024109190536 0.71975890809464 0.28024109190536 112.411 > 44 45 Cd 0.78024109190536 0.78024109190536 0.78024109190536 112.411 > 45 46 Cd 0.71975890809464 0.21975890809464 0.28024109190536 112.411 > 46 47 Cd 0.28024109190536 0.71975890809464 0.21975890809464 112.411 > 47 48 Cd 0.21975890809464 0.28024109190536 0.71975890809464 112.411 > 48 *49 I 0.18946646072600 0.44018253131054 0.25930475100108 126.904 > 49 50 I 0.25930475100108 0.18946646072600 0.44018253131054 126.904 > 50 51 I 0.44018253131054 0.25930475100108 0.18946646072600 126.904 > 51 52 I 0.05981746868946 0.74069524899892 0.68946646072600 126.904 > 52 53 I 0.75930475100108 0.31053353927400 0.55981746868946 126.904 > 53 54 I 0.55981746868946 0.75930475100108 0.31053353927400 126.904 > 54 55 I 0.24069524899892 0.81053353927400 0.94018253131054 126.904 > 55 56 I 0.74069524899892 0.68946646072600 0.05981746868946 126.904 > 56 57 I 0.94018253131054 0.24069524899892 0.81053353927400 126.904 > 57 58 I 0.68946646072600 0.05981746868946 0.74069524899892 126.904 > 58 59 I 0.81053353927400 0.94018253131054 0.24069524899892 126.904 > 59 60 I 0.31053353927400 0.55981746868946 0.75930475100108 126.904 > 60 61 I 0.81053353927400 0.55981746868946 0.74069524899892 126.904 > 61 62 I 0.74069524899892 0.81053353927400 0.55981746868946 126.904 > 62 63 I 0.55981746868946 0.74069524899892 0.81053353927400 126.904 > 63 64 I 0.94018253131054 0.25930475100108 0.31053353927400 126.904 > 64 65 I 0.24069524899892 0.68946646072600 0.44018253131054 126.904 > 65 66 I 0.44018253131054 0.24069524899892 0.68946646072600 126.904 > 66 67 I 0.75930475100108 0.18946646072600 0.05981746868946 126.904 > 67 68 I 0.25930475100108 0.31053353927400 0.94018253131054 126.904 > 68 69 I 0.05981746868946 0.75930475100108 0.18946646072600 126.904 > 69 70 I 0.31053353927400 0.94018253131054 0.25930475100108 126.904 > 70 71 I 0.18946646072600 0.05981746868946 0.75930475100108 126.904 > 71 72 I 0.68946646072600 0.44018253131054 0.24069524899892 126.904 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.925961679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.925961679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.925961679999999 Atomic positions (fractional): *1 As 0.10507029483649 0.10507029483649 0.10507029483649 74.922 > 1 2 As 0.39492970516351 0.89492970516351 0.60507029483649 74.922 > 2 3 As 0.60507029483649 0.39492970516351 0.89492970516351 74.922 > 3 4 As 0.89492970516351 0.60507029483649 0.39492970516351 74.922 > 4 5 As 0.89492970516351 0.89492970516351 0.89492970516351 74.922 > 5 6 As 0.60507029483649 0.10507029483649 0.39492970516351 74.922 > 6 7 As 0.39492970516351 0.60507029483649 0.10507029483649 74.922 > 7 8 As 0.10507029483649 0.39492970516351 0.60507029483649 74.922 > 8 *9 As 0.44611050281397 0.44611050281397 0.44611050281397 74.922 > 9 10 As 0.05388949718603 0.55388949718603 0.94611050281397 74.922 > 10 11 As 0.94611050281397 0.05388949718603 0.55388949718603 74.922 > 11 12 As 0.55388949718603 0.94611050281397 0.05388949718603 74.922 > 12 13 As 0.55388949718603 0.55388949718603 0.55388949718603 74.922 > 13 14 As 0.94611050281397 0.44611050281397 0.05388949718603 74.922 > 14 15 As 0.05388949718603 0.94611050281397 0.44611050281397 74.922 > 15 16 As 0.44611050281397 0.05388949718603 0.94611050281397 74.922 > 16 *17 Cd 0.03260723886612 0.99665468181346 0.25398783987744 112.411 > 17 18 Cd 0.25398783987744 0.03260723886612 0.99665468181346 112.411 > 18 19 Cd 0.99665468181346 0.25398783987744 0.03260723886612 112.411 > 19 20 Cd 0.50334531818654 0.74601216012256 0.53260723886612 112.411 > 20 21 Cd 0.75398783987744 0.46739276113388 0.00334531818654 112.411 > 21 22 Cd 0.00334531818654 0.75398783987744 0.46739276113388 112.411 > 22 23 Cd 0.24601216012256 0.96739276113388 0.49665468181346 112.411 > 23 24 Cd 0.74601216012256 0.53260723886612 0.50334531818654 112.411 > 24 25 Cd 0.49665468181346 0.24601216012256 0.96739276113388 112.411 > 25 26 Cd 0.53260723886612 0.50334531818654 0.74601216012256 112.411 > 26 27 Cd 0.96739276113388 0.49665468181346 0.24601216012256 112.411 > 27 28 Cd 0.46739276113388 0.00334531818654 0.75398783987744 112.411 > 28 29 Cd 0.96739276113388 0.00334531818654 0.74601216012256 112.411 > 29 30 Cd 0.74601216012256 0.96739276113388 0.00334531818654 112.411 > 30 31 Cd 0.00334531818654 0.74601216012256 0.96739276113388 112.411 > 31 32 Cd 0.49665468181346 0.25398783987744 0.46739276113388 112.411 > 32 33 Cd 0.24601216012256 0.53260723886612 0.99665468181346 112.411 > 33 34 Cd 0.99665468181346 0.24601216012256 0.53260723886612 112.411 > 34 35 Cd 0.75398783987744 0.03260723886612 0.50334531818654 112.411 > 35 36 Cd 0.25398783987744 0.46739276113388 0.49665468181346 112.411 > 36 37 Cd 0.50334531818654 0.75398783987744 0.03260723886612 112.411 > 37 38 Cd 0.46739276113388 0.49665468181346 0.25398783987744 112.411 > 38 39 Cd 0.03260723886612 0.50334531818654 0.75398783987744 112.411 > 39 40 Cd 0.53260723886612 0.99665468181346 0.24601216012256 112.411 > 40 *41 Cd 0.21975890809464 0.21975890809464 0.21975890809464 112.411 > 41 42 Cd 0.28024109190536 0.78024109190536 0.71975890809464 112.411 > 42 43 Cd 0.71975890809464 0.28024109190536 0.78024109190536 112.411 > 43 44 Cd 0.78024109190536 0.71975890809464 0.28024109190536 112.411 > 44 45 Cd 0.78024109190536 0.78024109190536 0.78024109190536 112.411 > 45 46 Cd 0.71975890809464 0.21975890809464 0.28024109190536 112.411 > 46 47 Cd 0.28024109190536 0.71975890809464 0.21975890809464 112.411 > 47 48 Cd 0.21975890809464 0.28024109190536 0.71975890809464 112.411 > 48 *49 I 0.18946646072600 0.44018253131054 0.25930475100108 126.904 > 49 50 I 0.25930475100108 0.18946646072600 0.44018253131054 126.904 > 50 51 I 0.44018253131054 0.25930475100108 0.18946646072600 126.904 > 51 52 I 0.05981746868946 0.74069524899892 0.68946646072600 126.904 > 52 53 I 0.75930475100108 0.31053353927400 0.55981746868946 126.904 > 53 54 I 0.55981746868946 0.75930475100108 0.31053353927400 126.904 > 54 55 I 0.24069524899892 0.81053353927400 0.94018253131054 126.904 > 55 56 I 0.74069524899892 0.68946646072600 0.05981746868946 126.904 > 56 57 I 0.94018253131054 0.24069524899892 0.81053353927400 126.904 > 57 58 I 0.68946646072600 0.05981746868946 0.74069524899892 126.904 > 58 59 I 0.81053353927400 0.94018253131054 0.24069524899892 126.904 > 59 60 I 0.31053353927400 0.55981746868946 0.75930475100108 126.904 > 60 61 I 0.81053353927400 0.55981746868946 0.74069524899892 126.904 > 61 62 I 0.74069524899892 0.81053353927400 0.55981746868946 126.904 > 62 63 I 0.55981746868946 0.74069524899892 0.81053353927400 126.904 > 63 64 I 0.94018253131054 0.25930475100108 0.31053353927400 126.904 > 64 65 I 0.24069524899892 0.68946646072600 0.44018253131054 126.904 > 65 66 I 0.44018253131054 0.24069524899892 0.68946646072600 126.904 > 66 67 I 0.75930475100108 0.18946646072600 0.05981746868946 126.904 > 67 68 I 0.25930475100108 0.31053353927400 0.94018253131054 126.904 > 68 69 I 0.05981746868946 0.75930475100108 0.18946646072600 126.904 > 69 70 I 0.31053353927400 0.94018253131054 0.25930475100108 126.904 > 70 71 I 0.18946646072600 0.05981746868946 0.75930475100108 126.904 > 71 72 I 0.68946646072600 0.44018253131054 0.24069524899892 126.904 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6576645 0.0000000 0.0000000 0.0000000 8.6576645 0.0000000 0.0000000 0.0000000 8.6576645 -------------------------- Born effective charges -------------------------- 1 As -1.4782476 0.1558970 0.1801079 0.1801079 -1.4782476 0.1558970 0.1558970 0.1801079 -1.4782476 2 As -1.4782476 0.1558970 -0.1801079 0.1801079 -1.4782476 -0.1558970 -0.1558970 -0.1801079 -1.4782476 3 As -1.4782476 -0.1558970 -0.1801079 -0.1801079 -1.4782476 0.1558970 -0.1558970 0.1801079 -1.4782476 4 As -1.4782476 -0.1558970 0.1801079 -0.1801079 -1.4782476 -0.1558970 0.1558970 -0.1801079 -1.4782476 5 As -1.4782476 0.1558970 0.1801079 0.1801079 -1.4782476 0.1558970 0.1558970 0.1801079 -1.4782476 6 As -1.4782476 0.1558970 -0.1801079 0.1801079 -1.4782476 -0.1558970 -0.1558970 -0.1801079 -1.4782476 7 As -1.4782476 -0.1558970 -0.1801079 -0.1801079 -1.4782476 0.1558970 -0.1558970 0.1801079 -1.4782476 8 As -1.4782476 -0.1558970 0.1801079 -0.1801079 -1.4782476 -0.1558970 0.1558970 -0.1801079 -1.4782476 9 As -1.1367674 0.2690497 0.3383897 0.3383897 -1.1367674 0.2690497 0.2690497 0.3383897 -1.1367674 10 As -1.1367674 0.2690497 -0.3383897 0.3383897 -1.1367674 -0.2690497 -0.2690497 -0.3383897 -1.1367674 11 As -1.1367674 -0.2690497 -0.3383897 -0.3383897 -1.1367674 0.2690497 -0.2690497 0.3383897 -1.1367674 12 As -1.1367674 -0.2690497 0.3383897 -0.3383897 -1.1367674 -0.2690497 0.2690497 -0.3383897 -1.1367674 13 As -1.1367674 0.2690497 0.3383897 0.3383897 -1.1367674 0.2690497 0.2690497 0.3383897 -1.1367674 14 As -1.1367674 0.2690497 -0.3383897 0.3383897 -1.1367674 -0.2690497 -0.2690497 -0.3383897 -1.1367674 15 As -1.1367674 -0.2690497 -0.3383897 -0.3383897 -1.1367674 0.2690497 -0.2690497 0.3383897 -1.1367674 16 As -1.1367674 -0.2690497 0.3383897 -0.3383897 -1.1367674 -0.2690497 0.2690497 -0.3383897 -1.1367674 17 Cd 2.1212022 0.3987747 -0.2532473 0.4049158 2.0769843 -0.4742118 0.0581883 -0.1690063 2.0930505 18 Cd 2.0930505 0.0581883 -0.1690063 -0.2532473 2.1212022 0.3987747 -0.4742118 0.4049158 2.0769843 19 Cd 2.0769843 -0.4742118 0.4049158 -0.1690063 2.0930505 0.0581883 0.3987747 -0.2532473 2.1212022 20 Cd 2.0769843 -0.4742118 -0.4049158 -0.1690063 2.0930505 -0.0581883 -0.3987747 0.2532473 2.1212022 21 Cd 2.0930505 -0.0581883 0.1690063 0.2532473 2.1212022 0.3987747 0.4742118 0.4049158 2.0769843 22 Cd 2.0769843 0.4742118 0.4049158 0.1690063 2.0930505 -0.0581883 0.3987747 0.2532473 2.1212022 23 Cd 2.0930505 0.0581883 0.1690063 -0.2532473 2.1212022 -0.3987747 0.4742118 -0.4049158 2.0769843 24 Cd 2.0930505 -0.0581883 -0.1690063 0.2532473 2.1212022 -0.3987747 -0.4742118 -0.4049158 2.0769843 25 Cd 2.0769843 0.4742118 -0.4049158 0.1690063 2.0930505 0.0581883 -0.3987747 -0.2532473 2.1212022 26 Cd 2.1212022 -0.3987747 0.2532473 -0.4049158 2.0769843 -0.4742118 -0.0581883 -0.1690063 2.0930505 27 Cd 2.1212022 -0.3987747 -0.2532473 -0.4049158 2.0769843 0.4742118 0.0581883 0.1690063 2.0930505 28 Cd 2.1212022 0.3987747 0.2532473 0.4049158 2.0769843 0.4742118 -0.0581883 0.1690063 2.0930505 29 Cd 2.1212022 0.3987747 -0.2532473 0.4049158 2.0769843 -0.4742118 0.0581883 -0.1690063 2.0930505 30 Cd 2.0930505 0.0581883 -0.1690063 -0.2532473 2.1212022 0.3987747 -0.4742118 0.4049158 2.0769843 31 Cd 2.0769843 -0.4742118 0.4049158 -0.1690063 2.0930505 0.0581883 0.3987747 -0.2532473 2.1212022 32 Cd 2.0769843 -0.4742118 -0.4049158 -0.1690063 2.0930505 -0.0581883 -0.3987747 0.2532473 2.1212022 33 Cd 2.0930505 -0.0581883 0.1690063 0.2532473 2.1212022 0.3987747 0.4742118 0.4049158 2.0769843 34 Cd 2.0769843 0.4742118 0.4049158 0.1690063 2.0930505 -0.0581883 0.3987747 0.2532473 2.1212022 35 Cd 2.0930505 0.0581883 0.1690063 -0.2532473 2.1212022 -0.3987747 0.4742118 -0.4049158 2.0769843 36 Cd 2.0930505 -0.0581883 -0.1690063 0.2532473 2.1212022 -0.3987747 -0.4742118 -0.4049158 2.0769843 37 Cd 2.0769843 0.4742118 -0.4049158 0.1690063 2.0930505 0.0581883 -0.3987747 -0.2532473 2.1212022 38 Cd 2.1212022 -0.3987747 0.2532473 -0.4049158 2.0769843 -0.4742118 -0.0581883 -0.1690063 2.0930505 39 Cd 2.1212022 -0.3987747 -0.2532473 -0.4049158 2.0769843 0.4742118 0.0581883 0.1690063 2.0930505 40 Cd 2.1212022 0.3987747 0.2532473 0.4049158 2.0769843 0.4742118 -0.0581883 0.1690063 2.0930505 41 Cd 2.1570515 0.0299819 0.1180981 0.1180981 2.1570515 0.0299819 0.0299819 0.1180981 2.1570515 42 Cd 2.1570515 0.0299819 -0.1180981 0.1180981 2.1570515 -0.0299819 -0.0299819 -0.1180981 2.1570515 43 Cd 2.1570515 -0.0299819 -0.1180981 -0.1180981 2.1570515 0.0299819 -0.0299819 0.1180981 2.1570515 44 Cd 2.1570515 -0.0299819 0.1180981 -0.1180981 2.1570515 -0.0299819 0.0299819 -0.1180981 2.1570515 45 Cd 2.1570515 0.0299819 0.1180981 0.1180981 2.1570515 0.0299819 0.0299819 0.1180981 2.1570515 46 Cd 2.1570515 0.0299819 -0.1180981 0.1180981 2.1570515 -0.0299819 -0.0299819 -0.1180981 2.1570515 47 Cd 2.1570515 -0.0299819 -0.1180981 -0.1180981 2.1570515 0.0299819 -0.0299819 0.1180981 2.1570515 48 Cd 2.1570515 -0.0299819 0.1180981 -0.1180981 2.1570515 -0.0299819 0.0299819 -0.1180981 2.1570515 49 I -2.1411489 0.3237964 -0.2387025 0.1949181 -1.9318363 0.0027155 -0.3377603 -0.0362790 -1.7602882 50 I -1.7602882 -0.3377603 -0.0362790 -0.2387025 -2.1411489 0.3237964 0.0027155 0.1949181 -1.9318363 51 I -1.9318363 0.0027155 0.1949181 -0.0362790 -1.7602882 -0.3377603 0.3237964 -0.2387025 -2.1411489 52 I -1.9318363 0.0027155 -0.1949181 -0.0362790 -1.7602882 0.3377603 -0.3237964 0.2387025 -2.1411489 53 I -1.7602882 0.3377603 0.0362790 0.2387025 -2.1411489 0.3237964 -0.0027155 0.1949181 -1.9318363 54 I -1.9318363 -0.0027155 0.1949181 0.0362790 -1.7602882 0.3377603 0.3237964 0.2387025 -2.1411489 55 I -1.7602882 -0.3377603 0.0362790 -0.2387025 -2.1411489 -0.3237964 -0.0027155 -0.1949181 -1.9318363 56 I -1.7602882 0.3377603 -0.0362790 0.2387025 -2.1411489 -0.3237964 0.0027155 -0.1949181 -1.9318363 57 I -1.9318363 -0.0027155 -0.1949181 0.0362790 -1.7602882 -0.3377603 -0.3237964 -0.2387025 -2.1411489 58 I -2.1411489 -0.3237964 0.2387025 -0.1949181 -1.9318363 0.0027155 0.3377603 -0.0362790 -1.7602882 59 I -2.1411489 -0.3237964 -0.2387025 -0.1949181 -1.9318363 -0.0027155 -0.3377603 0.0362790 -1.7602882 60 I -2.1411489 0.3237964 0.2387025 0.1949181 -1.9318363 -0.0027155 0.3377603 0.0362790 -1.7602882 61 I -2.1411489 0.3237964 -0.2387025 0.1949181 -1.9318363 0.0027155 -0.3377603 -0.0362790 -1.7602882 62 I -1.7602882 -0.3377603 -0.0362790 -0.2387025 -2.1411489 0.3237964 0.0027155 0.1949181 -1.9318363 63 I -1.9318363 0.0027155 0.1949181 -0.0362790 -1.7602882 -0.3377603 0.3237964 -0.2387025 -2.1411489 64 I -1.9318363 0.0027155 -0.1949181 -0.0362790 -1.7602882 0.3377603 -0.3237964 0.2387025 -2.1411489 65 I -1.7602882 0.3377603 0.0362790 0.2387025 -2.1411489 0.3237964 -0.0027155 0.1949181 -1.9318363 66 I -1.9318363 -0.0027155 0.1949181 0.0362790 -1.7602882 0.3377603 0.3237964 0.2387025 -2.1411489 67 I -1.7602882 -0.3377603 0.0362790 -0.2387025 -2.1411489 -0.3237964 -0.0027155 -0.1949181 -1.9318363 68 I -1.7602882 0.3377603 -0.0362790 0.2387025 -2.1411489 -0.3237964 0.0027155 -0.1949181 -1.9318363 69 I -1.9318363 -0.0027155 -0.1949181 0.0362790 -1.7602882 -0.3377603 -0.3237964 -0.2387025 -2.1411489 70 I -2.1411489 -0.3237964 0.2387025 -0.1949181 -1.9318363 0.0027155 0.3377603 -0.0362790 -1.7602882 71 I -2.1411489 -0.3237964 -0.2387025 -0.1949181 -1.9318363 -0.0027155 -0.3377603 0.0362790 -1.7602882 72 I -2.1411489 0.3237964 0.2387025 0.1949181 -1.9318363 -0.0027155 0.3377603 0.0362790 -1.7602882 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 136 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 12), data: (648, 30) @ (30, 12) |-- (148, 136), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 0.297 Solver_block: 200 / 400 - Time: 0.287 Solver_block: 300 / 400 - Time: 0.287 Solver_block: 400 / 400 - Time: 0.287 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.175 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zx) -0.00000000 (xz) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 136 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 12), data: (648, 30) @ (30, 12) |-- (148, 136), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zx) 0.00000000 (xz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:24:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:24:49]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.925961679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.925961679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.925961679999999 Atomic positions (fractional): 1 As 0.10507029483649 0.10507029483649 0.10507029483649 74.922 2 As 0.39492970516351 0.89492970516351 0.60507029483649 74.922 3 As 0.60507029483649 0.39492970516351 0.89492970516351 74.922 4 As 0.89492970516351 0.60507029483649 0.39492970516351 74.922 5 As 0.89492970516351 0.89492970516351 0.89492970516351 74.922 6 As 0.60507029483649 0.10507029483649 0.39492970516351 74.922 7 As 0.39492970516351 0.60507029483649 0.10507029483649 74.922 8 As 0.10507029483649 0.39492970516351 0.60507029483649 74.922 9 As 0.44611050281397 0.44611050281397 0.44611050281397 74.922 10 As 0.05388949718603 0.55388949718603 0.94611050281397 74.922 11 As 0.94611050281397 0.05388949718603 0.55388949718603 74.922 12 As 0.55388949718603 0.94611050281397 0.05388949718603 74.922 13 As 0.55388949718603 0.55388949718603 0.55388949718603 74.922 14 As 0.94611050281397 0.44611050281397 0.05388949718603 74.922 15 As 0.05388949718603 0.94611050281397 0.44611050281397 74.922 16 As 0.44611050281397 0.05388949718603 0.94611050281397 74.922 17 Cd 0.03260723886612 0.99665468181346 0.25398783987744 112.411 18 Cd 0.25398783987744 0.03260723886612 0.99665468181346 112.411 19 Cd 0.99665468181346 0.25398783987744 0.03260723886612 112.411 20 Cd 0.50334531818654 0.74601216012256 0.53260723886612 112.411 21 Cd 0.75398783987744 0.46739276113388 0.00334531818654 112.411 22 Cd 0.00334531818654 0.75398783987744 0.46739276113388 112.411 23 Cd 0.24601216012256 0.96739276113388 0.49665468181346 112.411 24 Cd 0.74601216012256 0.53260723886612 0.50334531818654 112.411 25 Cd 0.49665468181346 0.24601216012256 0.96739276113388 112.411 26 Cd 0.53260723886612 0.50334531818654 0.74601216012256 112.411 27 Cd 0.96739276113388 0.49665468181346 0.24601216012256 112.411 28 Cd 0.46739276113388 0.00334531818654 0.75398783987744 112.411 29 Cd 0.96739276113388 0.00334531818654 0.74601216012256 112.411 30 Cd 0.74601216012256 0.96739276113388 0.00334531818654 112.411 31 Cd 0.00334531818654 0.74601216012256 0.96739276113388 112.411 32 Cd 0.49665468181346 0.25398783987744 0.46739276113388 112.411 33 Cd 0.24601216012256 0.53260723886612 0.99665468181346 112.411 34 Cd 0.99665468181346 0.24601216012256 0.53260723886612 112.411 35 Cd 0.75398783987744 0.03260723886612 0.50334531818654 112.411 36 Cd 0.25398783987744 0.46739276113388 0.49665468181346 112.411 37 Cd 0.50334531818654 0.75398783987744 0.03260723886612 112.411 38 Cd 0.46739276113388 0.49665468181346 0.25398783987744 112.411 39 Cd 0.03260723886612 0.50334531818654 0.75398783987744 112.411 40 Cd 0.53260723886612 0.99665468181346 0.24601216012256 112.411 41 Cd 0.21975890809464 0.21975890809464 0.21975890809464 112.411 42 Cd 0.28024109190536 0.78024109190536 0.71975890809464 112.411 43 Cd 0.71975890809464 0.28024109190536 0.78024109190536 112.411 44 Cd 0.78024109190536 0.71975890809464 0.28024109190536 112.411 45 Cd 0.78024109190536 0.78024109190536 0.78024109190536 112.411 46 Cd 0.71975890809464 0.21975890809464 0.28024109190536 112.411 47 Cd 0.28024109190536 0.71975890809464 0.21975890809464 112.411 48 Cd 0.21975890809464 0.28024109190536 0.71975890809464 112.411 49 I 0.18946646072600 0.44018253131054 0.25930475100108 126.904 50 I 0.25930475100108 0.18946646072600 0.44018253131054 126.904 51 I 0.44018253131054 0.25930475100108 0.18946646072600 126.904 52 I 0.05981746868946 0.74069524899892 0.68946646072600 126.904 53 I 0.75930475100108 0.31053353927400 0.55981746868946 126.904 54 I 0.55981746868946 0.75930475100108 0.31053353927400 126.904 55 I 0.24069524899892 0.81053353927400 0.94018253131054 126.904 56 I 0.74069524899892 0.68946646072600 0.05981746868946 126.904 57 I 0.94018253131054 0.24069524899892 0.81053353927400 126.904 58 I 0.68946646072600 0.05981746868946 0.74069524899892 126.904 59 I 0.81053353927400 0.94018253131054 0.24069524899892 126.904 60 I 0.31053353927400 0.55981746868946 0.75930475100108 126.904 61 I 0.81053353927400 0.55981746868946 0.74069524899892 126.904 62 I 0.74069524899892 0.81053353927400 0.55981746868946 126.904 63 I 0.55981746868946 0.74069524899892 0.81053353927400 126.904 64 I 0.94018253131054 0.25930475100108 0.31053353927400 126.904 65 I 0.24069524899892 0.68946646072600 0.44018253131054 126.904 66 I 0.44018253131054 0.24069524899892 0.68946646072600 126.904 67 I 0.75930475100108 0.18946646072600 0.05981746868946 126.904 68 I 0.25930475100108 0.31053353927400 0.94018253131054 126.904 69 I 0.05981746868946 0.75930475100108 0.18946646072600 126.904 70 I 0.31053353927400 0.94018253131054 0.25930475100108 126.904 71 I 0.18946646072600 0.05981746868946 0.75930475100108 126.904 72 I 0.68946646072600 0.44018253131054 0.24069524899892 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.925961679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.925961679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.925961679999999 Atomic positions (fractional): 1 As 0.10507029483649 0.10507029483649 0.10507029483649 74.922 > 1 2 As 0.39492970516351 0.89492970516351 0.60507029483649 74.922 > 2 3 As 0.60507029483649 0.39492970516351 0.89492970516351 74.922 > 3 4 As 0.89492970516351 0.60507029483649 0.39492970516351 74.922 > 4 5 As 0.89492970516351 0.89492970516351 0.89492970516351 74.922 > 5 6 As 0.60507029483649 0.10507029483649 0.39492970516351 74.922 > 6 7 As 0.39492970516351 0.60507029483649 0.10507029483649 74.922 > 7 8 As 0.10507029483649 0.39492970516351 0.60507029483649 74.922 > 8 9 As 0.44611050281397 0.44611050281397 0.44611050281397 74.922 > 9 10 As 0.05388949718603 0.55388949718603 0.94611050281397 74.922 > 10 11 As 0.94611050281397 0.05388949718603 0.55388949718603 74.922 > 11 12 As 0.55388949718603 0.94611050281397 0.05388949718603 74.922 > 12 13 As 0.55388949718603 0.55388949718603 0.55388949718603 74.922 > 13 14 As 0.94611050281397 0.44611050281397 0.05388949718603 74.922 > 14 15 As 0.05388949718603 0.94611050281397 0.44611050281397 74.922 > 15 16 As 0.44611050281397 0.05388949718603 0.94611050281397 74.922 > 16 17 Cd 0.03260723886612 0.99665468181346 0.25398783987744 112.411 > 17 18 Cd 0.25398783987744 0.03260723886612 0.99665468181346 112.411 > 18 19 Cd 0.99665468181346 0.25398783987744 0.03260723886612 112.411 > 19 20 Cd 0.50334531818654 0.74601216012256 0.53260723886612 112.411 > 20 21 Cd 0.75398783987744 0.46739276113388 0.00334531818654 112.411 > 21 22 Cd 0.00334531818654 0.75398783987744 0.46739276113388 112.411 > 22 23 Cd 0.24601216012256 0.96739276113388 0.49665468181346 112.411 > 23 24 Cd 0.74601216012256 0.53260723886612 0.50334531818654 112.411 > 24 25 Cd 0.49665468181346 0.24601216012256 0.96739276113388 112.411 > 25 26 Cd 0.53260723886612 0.50334531818654 0.74601216012256 112.411 > 26 27 Cd 0.96739276113388 0.49665468181346 0.24601216012256 112.411 > 27 28 Cd 0.46739276113388 0.00334531818654 0.75398783987744 112.411 > 28 29 Cd 0.96739276113388 0.00334531818654 0.74601216012256 112.411 > 29 30 Cd 0.74601216012256 0.96739276113388 0.00334531818654 112.411 > 30 31 Cd 0.00334531818654 0.74601216012256 0.96739276113388 112.411 > 31 32 Cd 0.49665468181346 0.25398783987744 0.46739276113388 112.411 > 32 33 Cd 0.24601216012256 0.53260723886612 0.99665468181346 112.411 > 33 34 Cd 0.99665468181346 0.24601216012256 0.53260723886612 112.411 > 34 35 Cd 0.75398783987744 0.03260723886612 0.50334531818654 112.411 > 35 36 Cd 0.25398783987744 0.46739276113388 0.49665468181346 112.411 > 36 37 Cd 0.50334531818654 0.75398783987744 0.03260723886612 112.411 > 37 38 Cd 0.46739276113388 0.49665468181346 0.25398783987744 112.411 > 38 39 Cd 0.03260723886612 0.50334531818654 0.75398783987744 112.411 > 39 40 Cd 0.53260723886612 0.99665468181346 0.24601216012256 112.411 > 40 41 Cd 0.21975890809464 0.21975890809464 0.21975890809464 112.411 > 41 42 Cd 0.28024109190536 0.78024109190536 0.71975890809464 112.411 > 42 43 Cd 0.71975890809464 0.28024109190536 0.78024109190536 112.411 > 43 44 Cd 0.78024109190536 0.71975890809464 0.28024109190536 112.411 > 44 45 Cd 0.78024109190536 0.78024109190536 0.78024109190536 112.411 > 45 46 Cd 0.71975890809464 0.21975890809464 0.28024109190536 112.411 > 46 47 Cd 0.28024109190536 0.71975890809464 0.21975890809464 112.411 > 47 48 Cd 0.21975890809464 0.28024109190536 0.71975890809464 112.411 > 48 49 I 0.18946646072600 0.44018253131054 0.25930475100108 126.904 > 49 50 I 0.25930475100108 0.18946646072600 0.44018253131054 126.904 > 50 51 I 0.44018253131054 0.25930475100108 0.18946646072600 126.904 > 51 52 I 0.05981746868946 0.74069524899892 0.68946646072600 126.904 > 52 53 I 0.75930475100108 0.31053353927400 0.55981746868946 126.904 > 53 54 I 0.55981746868946 0.75930475100108 0.31053353927400 126.904 > 54 55 I 0.24069524899892 0.81053353927400 0.94018253131054 126.904 > 55 56 I 0.74069524899892 0.68946646072600 0.05981746868946 126.904 > 56 57 I 0.94018253131054 0.24069524899892 0.81053353927400 126.904 > 57 58 I 0.68946646072600 0.05981746868946 0.74069524899892 126.904 > 58 59 I 0.81053353927400 0.94018253131054 0.24069524899892 126.904 > 59 60 I 0.31053353927400 0.55981746868946 0.75930475100108 126.904 > 60 61 I 0.81053353927400 0.55981746868946 0.74069524899892 126.904 > 61 62 I 0.74069524899892 0.81053353927400 0.55981746868946 126.904 > 62 63 I 0.55981746868946 0.74069524899892 0.81053353927400 126.904 > 63 64 I 0.94018253131054 0.25930475100108 0.31053353927400 126.904 > 64 65 I 0.24069524899892 0.68946646072600 0.44018253131054 126.904 > 65 66 I 0.44018253131054 0.24069524899892 0.68946646072600 126.904 > 66 67 I 0.75930475100108 0.18946646072600 0.05981746868946 126.904 > 67 68 I 0.25930475100108 0.31053353927400 0.94018253131054 126.904 > 68 69 I 0.05981746868946 0.75930475100108 0.18946646072600 126.904 > 69 70 I 0.31053353927400 0.94018253131054 0.25930475100108 126.904 > 70 71 I 0.18946646072600 0.05981746868946 0.75930475100108 126.904 > 71 72 I 0.68946646072600 0.44018253131054 0.24069524899892 126.904 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6576645 0.0000000 0.0000000 0.0000000 8.6576645 0.0000000 0.0000000 0.0000000 8.6576645 -------------------------- Born effective charges -------------------------- 1 As -1.4782476 0.1558970 0.1801079 0.1801079 -1.4782476 0.1558970 0.1558970 0.1801079 -1.4782476 2 As -1.4782476 0.1558970 -0.1801079 0.1801079 -1.4782476 -0.1558970 -0.1558970 -0.1801079 -1.4782476 3 As -1.4782476 -0.1558970 -0.1801079 -0.1801079 -1.4782476 0.1558970 -0.1558970 0.1801079 -1.4782476 4 As -1.4782476 -0.1558970 0.1801079 -0.1801079 -1.4782476 -0.1558970 0.1558970 -0.1801079 -1.4782476 5 As -1.4782476 0.1558970 0.1801079 0.1801079 -1.4782476 0.1558970 0.1558970 0.1801079 -1.4782476 6 As -1.4782476 0.1558970 -0.1801079 0.1801079 -1.4782476 -0.1558970 -0.1558970 -0.1801079 -1.4782476 7 As -1.4782476 -0.1558970 -0.1801079 -0.1801079 -1.4782476 0.1558970 -0.1558970 0.1801079 -1.4782476 8 As -1.4782476 -0.1558970 0.1801079 -0.1801079 -1.4782476 -0.1558970 0.1558970 -0.1801079 -1.4782476 9 As -1.1367674 0.2690497 0.3383897 0.3383897 -1.1367674 0.2690497 0.2690497 0.3383897 -1.1367674 10 As -1.1367674 0.2690497 -0.3383897 0.3383897 -1.1367674 -0.2690497 -0.2690497 -0.3383897 -1.1367674 11 As -1.1367674 -0.2690497 -0.3383897 -0.3383897 -1.1367674 0.2690497 -0.2690497 0.3383897 -1.1367674 12 As -1.1367674 -0.2690497 0.3383897 -0.3383897 -1.1367674 -0.2690497 0.2690497 -0.3383897 -1.1367674 13 As -1.1367674 0.2690497 0.3383897 0.3383897 -1.1367674 0.2690497 0.2690497 0.3383897 -1.1367674 14 As -1.1367674 0.2690497 -0.3383897 0.3383897 -1.1367674 -0.2690497 -0.2690497 -0.3383897 -1.1367674 15 As -1.1367674 -0.2690497 -0.3383897 -0.3383897 -1.1367674 0.2690497 -0.2690497 0.3383897 -1.1367674 16 As -1.1367674 -0.2690497 0.3383897 -0.3383897 -1.1367674 -0.2690497 0.2690497 -0.3383897 -1.1367674 17 Cd 2.1212022 0.3987747 -0.2532473 0.4049158 2.0769843 -0.4742118 0.0581883 -0.1690063 2.0930505 18 Cd 2.0930505 0.0581883 -0.1690063 -0.2532473 2.1212022 0.3987747 -0.4742118 0.4049158 2.0769843 19 Cd 2.0769843 -0.4742118 0.4049158 -0.1690063 2.0930505 0.0581883 0.3987747 -0.2532473 2.1212022 20 Cd 2.0769843 -0.4742118 -0.4049158 -0.1690063 2.0930505 -0.0581883 -0.3987747 0.2532473 2.1212022 21 Cd 2.0930505 -0.0581883 0.1690063 0.2532473 2.1212022 0.3987747 0.4742118 0.4049158 2.0769843 22 Cd 2.0769843 0.4742118 0.4049158 0.1690063 2.0930505 -0.0581883 0.3987747 0.2532473 2.1212022 23 Cd 2.0930505 0.0581883 0.1690063 -0.2532473 2.1212022 -0.3987747 0.4742118 -0.4049158 2.0769843 24 Cd 2.0930505 -0.0581883 -0.1690063 0.2532473 2.1212022 -0.3987747 -0.4742118 -0.4049158 2.0769843 25 Cd 2.0769843 0.4742118 -0.4049158 0.1690063 2.0930505 0.0581883 -0.3987747 -0.2532473 2.1212022 26 Cd 2.1212022 -0.3987747 0.2532473 -0.4049158 2.0769843 -0.4742118 -0.0581883 -0.1690063 2.0930505 27 Cd 2.1212022 -0.3987747 -0.2532473 -0.4049158 2.0769843 0.4742118 0.0581883 0.1690063 2.0930505 28 Cd 2.1212022 0.3987747 0.2532473 0.4049158 2.0769843 0.4742118 -0.0581883 0.1690063 2.0930505 29 Cd 2.1212022 0.3987747 -0.2532473 0.4049158 2.0769843 -0.4742118 0.0581883 -0.1690063 2.0930505 30 Cd 2.0930505 0.0581883 -0.1690063 -0.2532473 2.1212022 0.3987747 -0.4742118 0.4049158 2.0769843 31 Cd 2.0769843 -0.4742118 0.4049158 -0.1690063 2.0930505 0.0581883 0.3987747 -0.2532473 2.1212022 32 Cd 2.0769843 -0.4742118 -0.4049158 -0.1690063 2.0930505 -0.0581883 -0.3987747 0.2532473 2.1212022 33 Cd 2.0930505 -0.0581883 0.1690063 0.2532473 2.1212022 0.3987747 0.4742118 0.4049158 2.0769843 34 Cd 2.0769843 0.4742118 0.4049158 0.1690063 2.0930505 -0.0581883 0.3987747 0.2532473 2.1212022 35 Cd 2.0930505 0.0581883 0.1690063 -0.2532473 2.1212022 -0.3987747 0.4742118 -0.4049158 2.0769843 36 Cd 2.0930505 -0.0581883 -0.1690063 0.2532473 2.1212022 -0.3987747 -0.4742118 -0.4049158 2.0769843 37 Cd 2.0769843 0.4742118 -0.4049158 0.1690063 2.0930505 0.0581883 -0.3987747 -0.2532473 2.1212022 38 Cd 2.1212022 -0.3987747 0.2532473 -0.4049158 2.0769843 -0.4742118 -0.0581883 -0.1690063 2.0930505 39 Cd 2.1212022 -0.3987747 -0.2532473 -0.4049158 2.0769843 0.4742118 0.0581883 0.1690063 2.0930505 40 Cd 2.1212022 0.3987747 0.2532473 0.4049158 2.0769843 0.4742118 -0.0581883 0.1690063 2.0930505 41 Cd 2.1570515 0.0299819 0.1180981 0.1180981 2.1570515 0.0299819 0.0299819 0.1180981 2.1570515 42 Cd 2.1570515 0.0299819 -0.1180981 0.1180981 2.1570515 -0.0299819 -0.0299819 -0.1180981 2.1570515 43 Cd 2.1570515 -0.0299819 -0.1180981 -0.1180981 2.1570515 0.0299819 -0.0299819 0.1180981 2.1570515 44 Cd 2.1570515 -0.0299819 0.1180981 -0.1180981 2.1570515 -0.0299819 0.0299819 -0.1180981 2.1570515 45 Cd 2.1570515 0.0299819 0.1180981 0.1180981 2.1570515 0.0299819 0.0299819 0.1180981 2.1570515 46 Cd 2.1570515 0.0299819 -0.1180981 0.1180981 2.1570515 -0.0299819 -0.0299819 -0.1180981 2.1570515 47 Cd 2.1570515 -0.0299819 -0.1180981 -0.1180981 2.1570515 0.0299819 -0.0299819 0.1180981 2.1570515 48 Cd 2.1570515 -0.0299819 0.1180981 -0.1180981 2.1570515 -0.0299819 0.0299819 -0.1180981 2.1570515 49 I -2.1411489 0.3237964 -0.2387025 0.1949181 -1.9318363 0.0027155 -0.3377603 -0.0362790 -1.7602882 50 I -1.7602882 -0.3377603 -0.0362790 -0.2387025 -2.1411489 0.3237964 0.0027155 0.1949181 -1.9318363 51 I -1.9318363 0.0027155 0.1949181 -0.0362790 -1.7602882 -0.3377603 0.3237964 -0.2387025 -2.1411489 52 I -1.9318363 0.0027155 -0.1949181 -0.0362790 -1.7602882 0.3377603 -0.3237964 0.2387025 -2.1411489 53 I -1.7602882 0.3377603 0.0362790 0.2387025 -2.1411489 0.3237964 -0.0027155 0.1949181 -1.9318363 54 I -1.9318363 -0.0027155 0.1949181 0.0362790 -1.7602882 0.3377603 0.3237964 0.2387025 -2.1411489 55 I -1.7602882 -0.3377603 0.0362790 -0.2387025 -2.1411489 -0.3237964 -0.0027155 -0.1949181 -1.9318363 56 I -1.7602882 0.3377603 -0.0362790 0.2387025 -2.1411489 -0.3237964 0.0027155 -0.1949181 -1.9318363 57 I -1.9318363 -0.0027155 -0.1949181 0.0362790 -1.7602882 -0.3377603 -0.3237964 -0.2387025 -2.1411489 58 I -2.1411489 -0.3237964 0.2387025 -0.1949181 -1.9318363 0.0027155 0.3377603 -0.0362790 -1.7602882 59 I -2.1411489 -0.3237964 -0.2387025 -0.1949181 -1.9318363 -0.0027155 -0.3377603 0.0362790 -1.7602882 60 I -2.1411489 0.3237964 0.2387025 0.1949181 -1.9318363 -0.0027155 0.3377603 0.0362790 -1.7602882 61 I -2.1411489 0.3237964 -0.2387025 0.1949181 -1.9318363 0.0027155 -0.3377603 -0.0362790 -1.7602882 62 I -1.7602882 -0.3377603 -0.0362790 -0.2387025 -2.1411489 0.3237964 0.0027155 0.1949181 -1.9318363 63 I -1.9318363 0.0027155 0.1949181 -0.0362790 -1.7602882 -0.3377603 0.3237964 -0.2387025 -2.1411489 64 I -1.9318363 0.0027155 -0.1949181 -0.0362790 -1.7602882 0.3377603 -0.3237964 0.2387025 -2.1411489 65 I -1.7602882 0.3377603 0.0362790 0.2387025 -2.1411489 0.3237964 -0.0027155 0.1949181 -1.9318363 66 I -1.9318363 -0.0027155 0.1949181 0.0362790 -1.7602882 0.3377603 0.3237964 0.2387025 -2.1411489 67 I -1.7602882 -0.3377603 0.0362790 -0.2387025 -2.1411489 -0.3237964 -0.0027155 -0.1949181 -1.9318363 68 I -1.7602882 0.3377603 -0.0362790 0.2387025 -2.1411489 -0.3237964 0.0027155 -0.1949181 -1.9318363 69 I -1.9318363 -0.0027155 -0.1949181 0.0362790 -1.7602882 -0.3377603 -0.3237964 -0.2387025 -2.1411489 70 I -2.1411489 -0.3237964 0.2387025 -0.1949181 -1.9318363 0.0027155 0.3377603 -0.0362790 -1.7602882 71 I -2.1411489 -0.3237964 -0.2387025 -0.1949181 -1.9318363 -0.0027155 -0.3377603 0.0362790 -1.7602882 72 I -2.1411489 0.3237964 0.2387025 0.1949181 -1.9318363 -0.0027155 0.3377603 0.0362790 -1.7602882 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 06:25:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:25:04]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.925961679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.925961679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.925961679999999 Atomic positions (fractional): 1 As 0.10507029483649 0.10507029483649 0.10507029483649 74.922 2 As 0.39492970516351 0.89492970516351 0.60507029483649 74.922 3 As 0.60507029483649 0.39492970516351 0.89492970516351 74.922 4 As 0.89492970516351 0.60507029483649 0.39492970516351 74.922 5 As 0.89492970516351 0.89492970516351 0.89492970516351 74.922 6 As 0.60507029483649 0.10507029483649 0.39492970516351 74.922 7 As 0.39492970516351 0.60507029483649 0.10507029483649 74.922 8 As 0.10507029483649 0.39492970516351 0.60507029483649 74.922 9 As 0.44611050281397 0.44611050281397 0.44611050281397 74.922 10 As 0.05388949718603 0.55388949718603 0.94611050281397 74.922 11 As 0.94611050281397 0.05388949718603 0.55388949718603 74.922 12 As 0.55388949718603 0.94611050281397 0.05388949718603 74.922 13 As 0.55388949718603 0.55388949718603 0.55388949718603 74.922 14 As 0.94611050281397 0.44611050281397 0.05388949718603 74.922 15 As 0.05388949718603 0.94611050281397 0.44611050281397 74.922 16 As 0.44611050281397 0.05388949718603 0.94611050281397 74.922 17 Cd 0.03260723886612 0.99665468181346 0.25398783987744 112.411 18 Cd 0.25398783987744 0.03260723886612 0.99665468181346 112.411 19 Cd 0.99665468181346 0.25398783987744 0.03260723886612 112.411 20 Cd 0.50334531818654 0.74601216012256 0.53260723886612 112.411 21 Cd 0.75398783987744 0.46739276113388 0.00334531818654 112.411 22 Cd 0.00334531818654 0.75398783987744 0.46739276113388 112.411 23 Cd 0.24601216012256 0.96739276113388 0.49665468181346 112.411 24 Cd 0.74601216012256 0.53260723886612 0.50334531818654 112.411 25 Cd 0.49665468181346 0.24601216012256 0.96739276113388 112.411 26 Cd 0.53260723886612 0.50334531818654 0.74601216012256 112.411 27 Cd 0.96739276113388 0.49665468181346 0.24601216012256 112.411 28 Cd 0.46739276113388 0.00334531818654 0.75398783987744 112.411 29 Cd 0.96739276113388 0.00334531818654 0.74601216012256 112.411 30 Cd 0.74601216012256 0.96739276113388 0.00334531818654 112.411 31 Cd 0.00334531818654 0.74601216012256 0.96739276113388 112.411 32 Cd 0.49665468181346 0.25398783987744 0.46739276113388 112.411 33 Cd 0.24601216012256 0.53260723886612 0.99665468181346 112.411 34 Cd 0.99665468181346 0.24601216012256 0.53260723886612 112.411 35 Cd 0.75398783987744 0.03260723886612 0.50334531818654 112.411 36 Cd 0.25398783987744 0.46739276113388 0.49665468181346 112.411 37 Cd 0.50334531818654 0.75398783987744 0.03260723886612 112.411 38 Cd 0.46739276113388 0.49665468181346 0.25398783987744 112.411 39 Cd 0.03260723886612 0.50334531818654 0.75398783987744 112.411 40 Cd 0.53260723886612 0.99665468181346 0.24601216012256 112.411 41 Cd 0.21975890809464 0.21975890809464 0.21975890809464 112.411 42 Cd 0.28024109190536 0.78024109190536 0.71975890809464 112.411 43 Cd 0.71975890809464 0.28024109190536 0.78024109190536 112.411 44 Cd 0.78024109190536 0.71975890809464 0.28024109190536 112.411 45 Cd 0.78024109190536 0.78024109190536 0.78024109190536 112.411 46 Cd 0.71975890809464 0.21975890809464 0.28024109190536 112.411 47 Cd 0.28024109190536 0.71975890809464 0.21975890809464 112.411 48 Cd 0.21975890809464 0.28024109190536 0.71975890809464 112.411 49 I 0.18946646072600 0.44018253131054 0.25930475100108 126.904 50 I 0.25930475100108 0.18946646072600 0.44018253131054 126.904 51 I 0.44018253131054 0.25930475100108 0.18946646072600 126.904 52 I 0.05981746868946 0.74069524899892 0.68946646072600 126.904 53 I 0.75930475100108 0.31053353927400 0.55981746868946 126.904 54 I 0.55981746868946 0.75930475100108 0.31053353927400 126.904 55 I 0.24069524899892 0.81053353927400 0.94018253131054 126.904 56 I 0.74069524899892 0.68946646072600 0.05981746868946 126.904 57 I 0.94018253131054 0.24069524899892 0.81053353927400 126.904 58 I 0.68946646072600 0.05981746868946 0.74069524899892 126.904 59 I 0.81053353927400 0.94018253131054 0.24069524899892 126.904 60 I 0.31053353927400 0.55981746868946 0.75930475100108 126.904 61 I 0.81053353927400 0.55981746868946 0.74069524899892 126.904 62 I 0.74069524899892 0.81053353927400 0.55981746868946 126.904 63 I 0.55981746868946 0.74069524899892 0.81053353927400 126.904 64 I 0.94018253131054 0.25930475100108 0.31053353927400 126.904 65 I 0.24069524899892 0.68946646072600 0.44018253131054 126.904 66 I 0.44018253131054 0.24069524899892 0.68946646072600 126.904 67 I 0.75930475100108 0.18946646072600 0.05981746868946 126.904 68 I 0.25930475100108 0.31053353927400 0.94018253131054 126.904 69 I 0.05981746868946 0.75930475100108 0.18946646072600 126.904 70 I 0.31053353927400 0.94018253131054 0.25930475100108 126.904 71 I 0.18946646072600 0.05981746868946 0.75930475100108 126.904 72 I 0.68946646072600 0.44018253131054 0.24069524899892 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.925961679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.925961679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.925961679999999 Atomic positions (fractional): 1 As 0.10507029483649 0.10507029483649 0.10507029483649 74.922 > 1 2 As 0.39492970516351 0.89492970516351 0.60507029483649 74.922 > 2 3 As 0.60507029483649 0.39492970516351 0.89492970516351 74.922 > 3 4 As 0.89492970516351 0.60507029483649 0.39492970516351 74.922 > 4 5 As 0.89492970516351 0.89492970516351 0.89492970516351 74.922 > 5 6 As 0.60507029483649 0.10507029483649 0.39492970516351 74.922 > 6 7 As 0.39492970516351 0.60507029483649 0.10507029483649 74.922 > 7 8 As 0.10507029483649 0.39492970516351 0.60507029483649 74.922 > 8 9 As 0.44611050281397 0.44611050281397 0.44611050281397 74.922 > 9 10 As 0.05388949718603 0.55388949718603 0.94611050281397 74.922 > 10 11 As 0.94611050281397 0.05388949718603 0.55388949718603 74.922 > 11 12 As 0.55388949718603 0.94611050281397 0.05388949718603 74.922 > 12 13 As 0.55388949718603 0.55388949718603 0.55388949718603 74.922 > 13 14 As 0.94611050281397 0.44611050281397 0.05388949718603 74.922 > 14 15 As 0.05388949718603 0.94611050281397 0.44611050281397 74.922 > 15 16 As 0.44611050281397 0.05388949718603 0.94611050281397 74.922 > 16 17 Cd 0.03260723886612 0.99665468181346 0.25398783987744 112.411 > 17 18 Cd 0.25398783987744 0.03260723886612 0.99665468181346 112.411 > 18 19 Cd 0.99665468181346 0.25398783987744 0.03260723886612 112.411 > 19 20 Cd 0.50334531818654 0.74601216012256 0.53260723886612 112.411 > 20 21 Cd 0.75398783987744 0.46739276113388 0.00334531818654 112.411 > 21 22 Cd 0.00334531818654 0.75398783987744 0.46739276113388 112.411 > 22 23 Cd 0.24601216012256 0.96739276113388 0.49665468181346 112.411 > 23 24 Cd 0.74601216012256 0.53260723886612 0.50334531818654 112.411 > 24 25 Cd 0.49665468181346 0.24601216012256 0.96739276113388 112.411 > 25 26 Cd 0.53260723886612 0.50334531818654 0.74601216012256 112.411 > 26 27 Cd 0.96739276113388 0.49665468181346 0.24601216012256 112.411 > 27 28 Cd 0.46739276113388 0.00334531818654 0.75398783987744 112.411 > 28 29 Cd 0.96739276113388 0.00334531818654 0.74601216012256 112.411 > 29 30 Cd 0.74601216012256 0.96739276113388 0.00334531818654 112.411 > 30 31 Cd 0.00334531818654 0.74601216012256 0.96739276113388 112.411 > 31 32 Cd 0.49665468181346 0.25398783987744 0.46739276113388 112.411 > 32 33 Cd 0.24601216012256 0.53260723886612 0.99665468181346 112.411 > 33 34 Cd 0.99665468181346 0.24601216012256 0.53260723886612 112.411 > 34 35 Cd 0.75398783987744 0.03260723886612 0.50334531818654 112.411 > 35 36 Cd 0.25398783987744 0.46739276113388 0.49665468181346 112.411 > 36 37 Cd 0.50334531818654 0.75398783987744 0.03260723886612 112.411 > 37 38 Cd 0.46739276113388 0.49665468181346 0.25398783987744 112.411 > 38 39 Cd 0.03260723886612 0.50334531818654 0.75398783987744 112.411 > 39 40 Cd 0.53260723886612 0.99665468181346 0.24601216012256 112.411 > 40 41 Cd 0.21975890809464 0.21975890809464 0.21975890809464 112.411 > 41 42 Cd 0.28024109190536 0.78024109190536 0.71975890809464 112.411 > 42 43 Cd 0.71975890809464 0.28024109190536 0.78024109190536 112.411 > 43 44 Cd 0.78024109190536 0.71975890809464 0.28024109190536 112.411 > 44 45 Cd 0.78024109190536 0.78024109190536 0.78024109190536 112.411 > 45 46 Cd 0.71975890809464 0.21975890809464 0.28024109190536 112.411 > 46 47 Cd 0.28024109190536 0.71975890809464 0.21975890809464 112.411 > 47 48 Cd 0.21975890809464 0.28024109190536 0.71975890809464 112.411 > 48 49 I 0.18946646072600 0.44018253131054 0.25930475100108 126.904 > 49 50 I 0.25930475100108 0.18946646072600 0.44018253131054 126.904 > 50 51 I 0.44018253131054 0.25930475100108 0.18946646072600 126.904 > 51 52 I 0.05981746868946 0.74069524899892 0.68946646072600 126.904 > 52 53 I 0.75930475100108 0.31053353927400 0.55981746868946 126.904 > 53 54 I 0.55981746868946 0.75930475100108 0.31053353927400 126.904 > 54 55 I 0.24069524899892 0.81053353927400 0.94018253131054 126.904 > 55 56 I 0.74069524899892 0.68946646072600 0.05981746868946 126.904 > 56 57 I 0.94018253131054 0.24069524899892 0.81053353927400 126.904 > 57 58 I 0.68946646072600 0.05981746868946 0.74069524899892 126.904 > 58 59 I 0.81053353927400 0.94018253131054 0.24069524899892 126.904 > 59 60 I 0.31053353927400 0.55981746868946 0.75930475100108 126.904 > 60 61 I 0.81053353927400 0.55981746868946 0.74069524899892 126.904 > 61 62 I 0.74069524899892 0.81053353927400 0.55981746868946 126.904 > 62 63 I 0.55981746868946 0.74069524899892 0.81053353927400 126.904 > 63 64 I 0.94018253131054 0.25930475100108 0.31053353927400 126.904 > 64 65 I 0.24069524899892 0.68946646072600 0.44018253131054 126.904 > 65 66 I 0.44018253131054 0.24069524899892 0.68946646072600 126.904 > 66 67 I 0.75930475100108 0.18946646072600 0.05981746868946 126.904 > 67 68 I 0.25930475100108 0.31053353927400 0.94018253131054 126.904 > 68 69 I 0.05981746868946 0.75930475100108 0.18946646072600 126.904 > 69 70 I 0.31053353927400 0.94018253131054 0.25930475100108 126.904 > 70 71 I 0.18946646072600 0.05981746868946 0.75930475100108 126.904 > 71 72 I 0.68946646072600 0.44018253131054 0.24069524899892 126.904 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.6576645 0.0000000 0.0000000 0.0000000 8.6576645 0.0000000 0.0000000 0.0000000 8.6576645 -------------------------- Born effective charges -------------------------- 1 As -1.4782476 0.1558970 0.1801079 0.1801079 -1.4782476 0.1558970 0.1558970 0.1801079 -1.4782476 2 As -1.4782476 0.1558970 -0.1801079 0.1801079 -1.4782476 -0.1558970 -0.1558970 -0.1801079 -1.4782476 3 As -1.4782476 -0.1558970 -0.1801079 -0.1801079 -1.4782476 0.1558970 -0.1558970 0.1801079 -1.4782476 4 As -1.4782476 -0.1558970 0.1801079 -0.1801079 -1.4782476 -0.1558970 0.1558970 -0.1801079 -1.4782476 5 As -1.4782476 0.1558970 0.1801079 0.1801079 -1.4782476 0.1558970 0.1558970 0.1801079 -1.4782476 6 As -1.4782476 0.1558970 -0.1801079 0.1801079 -1.4782476 -0.1558970 -0.1558970 -0.1801079 -1.4782476 7 As -1.4782476 -0.1558970 -0.1801079 -0.1801079 -1.4782476 0.1558970 -0.1558970 0.1801079 -1.4782476 8 As -1.4782476 -0.1558970 0.1801079 -0.1801079 -1.4782476 -0.1558970 0.1558970 -0.1801079 -1.4782476 9 As -1.1367674 0.2690497 0.3383897 0.3383897 -1.1367674 0.2690497 0.2690497 0.3383897 -1.1367674 10 As -1.1367674 0.2690497 -0.3383897 0.3383897 -1.1367674 -0.2690497 -0.2690497 -0.3383897 -1.1367674 11 As -1.1367674 -0.2690497 -0.3383897 -0.3383897 -1.1367674 0.2690497 -0.2690497 0.3383897 -1.1367674 12 As -1.1367674 -0.2690497 0.3383897 -0.3383897 -1.1367674 -0.2690497 0.2690497 -0.3383897 -1.1367674 13 As -1.1367674 0.2690497 0.3383897 0.3383897 -1.1367674 0.2690497 0.2690497 0.3383897 -1.1367674 14 As -1.1367674 0.2690497 -0.3383897 0.3383897 -1.1367674 -0.2690497 -0.2690497 -0.3383897 -1.1367674 15 As -1.1367674 -0.2690497 -0.3383897 -0.3383897 -1.1367674 0.2690497 -0.2690497 0.3383897 -1.1367674 16 As -1.1367674 -0.2690497 0.3383897 -0.3383897 -1.1367674 -0.2690497 0.2690497 -0.3383897 -1.1367674 17 Cd 2.1212022 0.3987747 -0.2532473 0.4049158 2.0769843 -0.4742118 0.0581883 -0.1690063 2.0930505 18 Cd 2.0930505 0.0581883 -0.1690063 -0.2532473 2.1212022 0.3987747 -0.4742118 0.4049158 2.0769843 19 Cd 2.0769843 -0.4742118 0.4049158 -0.1690063 2.0930505 0.0581883 0.3987747 -0.2532473 2.1212022 20 Cd 2.0769843 -0.4742118 -0.4049158 -0.1690063 2.0930505 -0.0581883 -0.3987747 0.2532473 2.1212022 21 Cd 2.0930505 -0.0581883 0.1690063 0.2532473 2.1212022 0.3987747 0.4742118 0.4049158 2.0769843 22 Cd 2.0769843 0.4742118 0.4049158 0.1690063 2.0930505 -0.0581883 0.3987747 0.2532473 2.1212022 23 Cd 2.0930505 0.0581883 0.1690063 -0.2532473 2.1212022 -0.3987747 0.4742118 -0.4049158 2.0769843 24 Cd 2.0930505 -0.0581883 -0.1690063 0.2532473 2.1212022 -0.3987747 -0.4742118 -0.4049158 2.0769843 25 Cd 2.0769843 0.4742118 -0.4049158 0.1690063 2.0930505 0.0581883 -0.3987747 -0.2532473 2.1212022 26 Cd 2.1212022 -0.3987747 0.2532473 -0.4049158 2.0769843 -0.4742118 -0.0581883 -0.1690063 2.0930505 27 Cd 2.1212022 -0.3987747 -0.2532473 -0.4049158 2.0769843 0.4742118 0.0581883 0.1690063 2.0930505 28 Cd 2.1212022 0.3987747 0.2532473 0.4049158 2.0769843 0.4742118 -0.0581883 0.1690063 2.0930505 29 Cd 2.1212022 0.3987747 -0.2532473 0.4049158 2.0769843 -0.4742118 0.0581883 -0.1690063 2.0930505 30 Cd 2.0930505 0.0581883 -0.1690063 -0.2532473 2.1212022 0.3987747 -0.4742118 0.4049158 2.0769843 31 Cd 2.0769843 -0.4742118 0.4049158 -0.1690063 2.0930505 0.0581883 0.3987747 -0.2532473 2.1212022 32 Cd 2.0769843 -0.4742118 -0.4049158 -0.1690063 2.0930505 -0.0581883 -0.3987747 0.2532473 2.1212022 33 Cd 2.0930505 -0.0581883 0.1690063 0.2532473 2.1212022 0.3987747 0.4742118 0.4049158 2.0769843 34 Cd 2.0769843 0.4742118 0.4049158 0.1690063 2.0930505 -0.0581883 0.3987747 0.2532473 2.1212022 35 Cd 2.0930505 0.0581883 0.1690063 -0.2532473 2.1212022 -0.3987747 0.4742118 -0.4049158 2.0769843 36 Cd 2.0930505 -0.0581883 -0.1690063 0.2532473 2.1212022 -0.3987747 -0.4742118 -0.4049158 2.0769843 37 Cd 2.0769843 0.4742118 -0.4049158 0.1690063 2.0930505 0.0581883 -0.3987747 -0.2532473 2.1212022 38 Cd 2.1212022 -0.3987747 0.2532473 -0.4049158 2.0769843 -0.4742118 -0.0581883 -0.1690063 2.0930505 39 Cd 2.1212022 -0.3987747 -0.2532473 -0.4049158 2.0769843 0.4742118 0.0581883 0.1690063 2.0930505 40 Cd 2.1212022 0.3987747 0.2532473 0.4049158 2.0769843 0.4742118 -0.0581883 0.1690063 2.0930505 41 Cd 2.1570515 0.0299819 0.1180981 0.1180981 2.1570515 0.0299819 0.0299819 0.1180981 2.1570515 42 Cd 2.1570515 0.0299819 -0.1180981 0.1180981 2.1570515 -0.0299819 -0.0299819 -0.1180981 2.1570515 43 Cd 2.1570515 -0.0299819 -0.1180981 -0.1180981 2.1570515 0.0299819 -0.0299819 0.1180981 2.1570515 44 Cd 2.1570515 -0.0299819 0.1180981 -0.1180981 2.1570515 -0.0299819 0.0299819 -0.1180981 2.1570515 45 Cd 2.1570515 0.0299819 0.1180981 0.1180981 2.1570515 0.0299819 0.0299819 0.1180981 2.1570515 46 Cd 2.1570515 0.0299819 -0.1180981 0.1180981 2.1570515 -0.0299819 -0.0299819 -0.1180981 2.1570515 47 Cd 2.1570515 -0.0299819 -0.1180981 -0.1180981 2.1570515 0.0299819 -0.0299819 0.1180981 2.1570515 48 Cd 2.1570515 -0.0299819 0.1180981 -0.1180981 2.1570515 -0.0299819 0.0299819 -0.1180981 2.1570515 49 I -2.1411489 0.3237964 -0.2387025 0.1949181 -1.9318363 0.0027155 -0.3377603 -0.0362790 -1.7602882 50 I -1.7602882 -0.3377603 -0.0362790 -0.2387025 -2.1411489 0.3237964 0.0027155 0.1949181 -1.9318363 51 I -1.9318363 0.0027155 0.1949181 -0.0362790 -1.7602882 -0.3377603 0.3237964 -0.2387025 -2.1411489 52 I -1.9318363 0.0027155 -0.1949181 -0.0362790 -1.7602882 0.3377603 -0.3237964 0.2387025 -2.1411489 53 I -1.7602882 0.3377603 0.0362790 0.2387025 -2.1411489 0.3237964 -0.0027155 0.1949181 -1.9318363 54 I -1.9318363 -0.0027155 0.1949181 0.0362790 -1.7602882 0.3377603 0.3237964 0.2387025 -2.1411489 55 I -1.7602882 -0.3377603 0.0362790 -0.2387025 -2.1411489 -0.3237964 -0.0027155 -0.1949181 -1.9318363 56 I -1.7602882 0.3377603 -0.0362790 0.2387025 -2.1411489 -0.3237964 0.0027155 -0.1949181 -1.9318363 57 I -1.9318363 -0.0027155 -0.1949181 0.0362790 -1.7602882 -0.3377603 -0.3237964 -0.2387025 -2.1411489 58 I -2.1411489 -0.3237964 0.2387025 -0.1949181 -1.9318363 0.0027155 0.3377603 -0.0362790 -1.7602882 59 I -2.1411489 -0.3237964 -0.2387025 -0.1949181 -1.9318363 -0.0027155 -0.3377603 0.0362790 -1.7602882 60 I -2.1411489 0.3237964 0.2387025 0.1949181 -1.9318363 -0.0027155 0.3377603 0.0362790 -1.7602882 61 I -2.1411489 0.3237964 -0.2387025 0.1949181 -1.9318363 0.0027155 -0.3377603 -0.0362790 -1.7602882 62 I -1.7602882 -0.3377603 -0.0362790 -0.2387025 -2.1411489 0.3237964 0.0027155 0.1949181 -1.9318363 63 I -1.9318363 0.0027155 0.1949181 -0.0362790 -1.7602882 -0.3377603 0.3237964 -0.2387025 -2.1411489 64 I -1.9318363 0.0027155 -0.1949181 -0.0362790 -1.7602882 0.3377603 -0.3237964 0.2387025 -2.1411489 65 I -1.7602882 0.3377603 0.0362790 0.2387025 -2.1411489 0.3237964 -0.0027155 0.1949181 -1.9318363 66 I -1.9318363 -0.0027155 0.1949181 0.0362790 -1.7602882 0.3377603 0.3237964 0.2387025 -2.1411489 67 I -1.7602882 -0.3377603 0.0362790 -0.2387025 -2.1411489 -0.3237964 -0.0027155 -0.1949181 -1.9318363 68 I -1.7602882 0.3377603 -0.0362790 0.2387025 -2.1411489 -0.3237964 0.0027155 -0.1949181 -1.9318363 69 I -1.9318363 -0.0027155 -0.1949181 0.0362790 -1.7602882 -0.3377603 -0.3237964 -0.2387025 -2.1411489 70 I -2.1411489 -0.3237964 0.2387025 -0.1949181 -1.9318363 0.0027155 0.3377603 -0.0362790 -1.7602882 71 I -2.1411489 -0.3237964 -0.2387025 -0.1949181 -1.9318363 -0.0027155 -0.3377603 0.0362790 -1.7602882 72 I -2.1411489 0.3237964 0.2387025 0.1949181 -1.9318363 -0.0027155 0.3377603 0.0362790 -1.7602882 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (zx) 0.00000000 (xz) --------------------------- 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: 0.32, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.734 ( 0.000 0.000 0.000) 0.000 0.760 ( 0.000 0.000 0.000) 0.000 0.760 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.977 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.797 ( 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 2.819 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.912 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.766 ( 0.000 0.000 0.000) 0.000 5.766 ( 0.000 0.000 0.000) 0.000 5.766 ( 0.000 0.000 0.000) 0.000 6.012 ( 0.000 0.000 0.000) 0.000 6.053 ( 0.000 0.000 0.000) 0.000 6.058 ( 0.000 0.000 0.000) 0.000 6.058 ( 0.000 0.000 0.000) 0.000 6.058 ( 0.000 0.000 0.000) 0.000 6.066 ( 0.000 0.000 0.000) 0.000 6.066 ( 0.000 0.000 0.000) 0.000 6.066 ( 0.000 0.000 0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.543 ( 0.000 0.000 0.000) 0.000 6.543 ( 0.000 0.000 0.000) 0.000 6.543 ( 0.000 0.000 0.000) 0.000 6.772 ( 0.000 0.000 0.000) 0.000 6.772 ( 0.000 0.000 0.000) 0.000 6.772 ( 0.000 0.000 0.000) 0.000 7.137 ( 0.000 0.000 0.000) 0.000 7.137 ( 0.000 0.000 0.000) 0.000 7.137 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.298 ( 0.000 0.000 0.000) 0.000 7.298 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 7.448 ( 0.000 0.000 0.000) 0.000 7.448 ( 0.000 0.000 0.000) 0.000 7.448 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 7.951 ( 0.000 0.000 0.000) 0.000 8.000 ( 0.000 0.000 0.000) 0.000 8.000 ( 0.000 0.000 0.000) 0.000 8.000 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 13.068 0.000 0.000) 13.068 0.273 ( 13.372 0.000 0.000) 13.372 0.545 ( 25.611 0.000 0.000) 25.611 0.664 ( -7.032 0.000 0.000) 7.032 0.694 ( -7.484 0.000 0.000) 7.484 0.741 ( -0.214 0.000 0.000) 0.214 0.752 ( -0.741 0.000 0.000) 0.741 0.754 ( -0.736 0.000 0.000) 0.736 0.774 ( 1.192 0.000 0.000) 1.192 0.794 ( 0.122 0.000 0.000) 0.122 0.799 ( -0.183 0.000 0.000) 0.183 0.807 ( 1.067 0.000 0.000) 1.067 0.826 ( -1.059 0.000 0.000) 1.059 0.855 ( -0.702 0.000 0.000) 0.702 0.866 ( 2.091 0.000 0.000) 2.091 0.878 ( 1.104 0.000 0.000) 1.104 0.889 ( -1.447 0.000 0.000) 1.447 0.904 ( -1.539 0.000 0.000) 1.539 0.919 ( 2.401 0.000 0.000) 2.401 0.920 ( -0.662 0.000 0.000) 0.662 0.922 ( -2.945 0.000 0.000) 2.945 0.966 ( -1.650 0.000 0.000) 1.650 0.973 ( -0.783 0.000 0.000) 0.783 0.980 ( -0.203 0.000 0.000) 0.203 1.005 ( 1.718 0.000 0.000) 1.718 1.012 ( -1.930 0.000 0.000) 1.930 1.042 ( 3.400 0.000 0.000) 3.400 1.042 ( 0.042 0.000 0.000) 0.042 1.071 ( -2.379 0.000 0.000) 2.379 1.072 ( -1.659 0.000 0.000) 1.659 1.082 ( -0.242 0.000 0.000) 0.242 1.108 ( -2.688 0.000 0.000) 2.688 1.137 ( -2.264 0.000 0.000) 2.264 1.140 ( -0.918 0.000 0.000) 0.918 1.147 ( -0.923 0.000 0.000) 0.923 1.152 ( 0.091 0.000 0.000) 0.091 1.159 ( -1.903 0.000 0.000) 1.903 1.173 ( -2.613 0.000 0.000) 2.613 1.179 ( -2.378 0.000 0.000) 2.378 1.198 ( -1.108 0.000 0.000) 1.108 1.201 ( -0.368 0.000 0.000) 0.368 1.238 ( -1.215 0.000 0.000) 1.215 1.241 ( 1.925 0.000 0.000) 1.925 1.247 ( 4.358 0.000 0.000) 4.358 1.264 ( -1.660 0.000 0.000) 1.660 1.270 ( 0.309 0.000 0.000) 0.309 1.280 ( 1.687 0.000 0.000) 1.687 1.302 ( 0.333 0.000 0.000) 0.333 1.308 ( 0.846 0.000 0.000) 0.846 1.318 ( 0.035 0.000 0.000) 0.035 1.340 ( -1.656 0.000 0.000) 1.656 1.341 ( 3.313 0.000 0.000) 3.313 1.360 ( 3.762 0.000 0.000) 3.762 1.372 ( 3.646 0.000 0.000) 3.646 1.374 ( 1.056 0.000 0.000) 1.056 1.384 ( 0.114 0.000 0.000) 0.114 1.388 ( -2.754 0.000 0.000) 2.754 1.415 ( -0.211 0.000 0.000) 0.211 1.416 ( 1.374 0.000 0.000) 1.374 1.423 ( -1.189 0.000 0.000) 1.189 1.431 ( 4.317 0.000 0.000) 4.317 1.448 ( 2.939 0.000 0.000) 2.939 1.497 ( 0.753 0.000 0.000) 0.753 1.505 ( 0.224 0.000 0.000) 0.224 1.518 ( 1.221 0.000 0.000) 1.221 1.519 ( 1.490 0.000 0.000) 1.490 1.523 ( 3.512 0.000 0.000) 3.512 1.528 ( 2.349 0.000 0.000) 2.349 1.585 ( 0.034 0.000 0.000) 0.034 1.597 ( -3.433 0.000 0.000) 3.433 1.630 ( -3.187 0.000 0.000) 3.187 1.641 ( -0.278 0.000 0.000) 0.278 1.643 ( -3.048 0.000 0.000) 3.048 1.670 ( 1.510 0.000 0.000) 1.510 1.682 ( -0.272 0.000 0.000) 0.272 1.687 ( 1.313 0.000 0.000) 1.313 1.689 ( -0.639 0.000 0.000) 0.639 1.700 ( -0.595 0.000 0.000) 0.595 1.724 ( -2.785 0.000 0.000) 2.785 1.729 ( -1.486 0.000 0.000) 1.486 1.730 ( -0.536 0.000 0.000) 0.536 1.732 ( -0.534 0.000 0.000) 0.534 1.751 ( -1.276 0.000 0.000) 1.276 1.753 ( 1.420 0.000 0.000) 1.420 1.772 ( 0.374 0.000 0.000) 0.374 1.772 ( -0.383 0.000 0.000) 0.383 1.794 ( -1.181 0.000 0.000) 1.181 1.801 ( -0.957 0.000 0.000) 0.957 1.825 ( -1.949 0.000 0.000) 1.949 1.846 ( 1.281 0.000 0.000) 1.281 1.857 ( 2.539 0.000 0.000) 2.539 1.874 ( -3.947 0.000 0.000) 3.947 1.882 ( -1.543 0.000 0.000) 1.543 1.898 ( -2.254 0.000 0.000) 2.254 1.909 ( 2.974 0.000 0.000) 2.974 1.920 ( -0.282 0.000 0.000) 0.282 1.935 ( -0.641 0.000 0.000) 0.641 1.945 ( 1.743 0.000 0.000) 1.743 1.965 ( -2.035 0.000 0.000) 2.035 2.001 ( -0.246 0.000 0.000) 0.246 2.001 ( -0.225 0.000 0.000) 0.225 2.007 ( 0.675 0.000 0.000) 0.675 2.025 ( 6.898 0.000 0.000) 6.898 2.041 ( 3.884 0.000 0.000) 3.884 2.055 ( 3.199 0.000 0.000) 3.199 2.068 ( 2.768 0.000 0.000) 2.768 2.210 ( -2.725 0.000 0.000) 2.725 2.210 ( -2.315 0.000 0.000) 2.315 2.219 ( -1.736 0.000 0.000) 1.736 2.359 ( -10.888 0.000 0.000) 10.888 2.502 ( -1.150 0.000 0.000) 1.150 2.574 ( 2.435 0.000 0.000) 2.435 2.576 ( 2.065 0.000 0.000) 2.065 2.649 ( 5.781 0.000 0.000) 5.781 2.651 ( 2.152 0.000 0.000) 2.152 2.656 ( -8.999 0.000 0.000) 8.999 2.694 ( -1.952 0.000 0.000) 1.952 2.698 ( -0.100 0.000 0.000) 0.100 2.702 ( -0.646 0.000 0.000) 0.646 2.725 ( 2.074 0.000 0.000) 2.074 2.794 ( -1.941 0.000 0.000) 1.941 2.828 ( 1.245 0.000 0.000) 1.245 2.828 ( -0.164 0.000 0.000) 0.164 2.828 ( 0.845 0.000 0.000) 0.845 2.851 ( -2.276 0.000 0.000) 2.276 2.876 ( -2.415 0.000 0.000) 2.415 2.881 ( 0.917 0.000 0.000) 0.917 2.892 ( -3.287 0.000 0.000) 3.287 2.899 ( 0.806 0.000 0.000) 0.806 2.939 ( -0.667 0.000 0.000) 0.667 2.945 ( -1.654 0.000 0.000) 1.654 2.983 ( -2.057 0.000 0.000) 2.057 3.006 ( 1.565 0.000 0.000) 1.565 3.007 ( 0.416 0.000 0.000) 0.416 3.014 ( 0.360 0.000 0.000) 0.360 3.017 ( -0.631 0.000 0.000) 0.631 3.049 ( -1.585 0.000 0.000) 1.585 3.054 ( -0.284 0.000 0.000) 0.284 3.067 ( -1.682 0.000 0.000) 1.682 3.071 ( -1.211 0.000 0.000) 1.211 3.072 ( 0.716 0.000 0.000) 0.716 3.076 ( -0.906 0.000 0.000) 0.906 3.082 ( -0.127 0.000 0.000) 0.127 3.087 ( 0.024 0.000 0.000) 0.024 3.094 ( 2.298 0.000 0.000) 2.298 3.099 ( 0.217 0.000 0.000) 0.217 3.110 ( 0.789 0.000 0.000) 0.789 3.127 ( 2.232 0.000 0.000) 2.232 3.176 ( 1.457 0.000 0.000) 1.457 3.196 ( -0.315 0.000 0.000) 0.315 3.225 ( 1.107 0.000 0.000) 1.107 3.227 ( -1.915 0.000 0.000) 1.915 3.254 ( -0.453 0.000 0.000) 0.453 3.286 ( -2.812 0.000 0.000) 2.812 3.322 ( -1.310 0.000 0.000) 1.310 3.324 ( 2.940 0.000 0.000) 2.940 3.341 ( -1.660 0.000 0.000) 1.660 3.343 ( 0.175 0.000 0.000) 0.175 3.344 ( 0.445 0.000 0.000) 0.445 3.402 ( -0.622 0.000 0.000) 0.622 3.473 ( 8.357 0.000 0.000) 8.357 3.641 ( 7.173 0.000 0.000) 7.173 3.667 ( 4.165 0.000 0.000) 4.165 3.712 ( 11.605 0.000 0.000) 11.605 3.958 ( -9.742 0.000 0.000) 9.742 4.033 ( -5.770 0.000 0.000) 5.770 4.033 ( -2.945 0.000 0.000) 2.945 4.411 ( -9.757 0.000 0.000) 9.757 4.580 ( 6.382 0.000 0.000) 6.382 4.677 ( 14.284 0.000 0.000) 14.284 4.839 ( -6.170 0.000 0.000) 6.170 5.285 ( -13.625 0.000 0.000) 13.625 5.758 ( 0.053 0.000 0.000) 0.053 5.764 ( -0.183 0.000 0.000) 0.183 5.798 ( 3.165 0.000 0.000) 3.165 5.803 ( 4.615 0.000 0.000) 4.615 5.859 ( 7.034 0.000 0.000) 7.034 6.019 ( 0.804 0.000 0.000) 0.804 6.024 ( -4.044 0.000 0.000) 4.044 6.046 ( -2.497 0.000 0.000) 2.497 6.048 ( 0.082 0.000 0.000) 0.082 6.049 ( -0.732 0.000 0.000) 0.732 6.059 ( -0.418 0.000 0.000) 0.418 6.069 ( 0.213 0.000 0.000) 0.213 6.073 ( 0.149 0.000 0.000) 0.149 6.082 ( -0.427 0.000 0.000) 0.427 6.084 ( -0.194 0.000 0.000) 0.194 6.093 ( 0.040 0.000 0.000) 0.040 6.096 ( 0.445 0.000 0.000) 0.445 6.209 ( 9.466 0.000 0.000) 9.466 6.399 ( -11.399 0.000 0.000) 11.399 6.498 ( -4.196 0.000 0.000) 4.196 6.615 ( 6.057 0.000 0.000) 6.057 6.779 ( 0.749 0.000 0.000) 0.749 6.802 ( 1.787 0.000 0.000) 1.787 6.817 ( 0.301 0.000 0.000) 0.301 7.049 ( -3.626 0.000 0.000) 3.626 7.097 ( -0.123 0.000 0.000) 0.123 7.101 ( -3.138 0.000 0.000) 3.138 7.164 ( -0.917 0.000 0.000) 0.917 7.222 ( 2.947 0.000 0.000) 2.947 7.265 ( 5.222 0.000 0.000) 5.222 7.298 ( 0.003 0.000 0.000) 0.003 7.301 ( -0.118 0.000 0.000) 0.118 7.326 ( 2.224 0.000 0.000) 2.224 7.336 ( 3.080 0.000 0.000) 3.080 7.372 ( -3.788 0.000 0.000) 3.788 7.430 ( -1.707 0.000 0.000) 1.707 7.434 ( -1.345 0.000 0.000) 1.345 7.444 ( -1.438 0.000 0.000) 1.438 7.449 ( 0.136 0.000 0.000) 0.136 7.455 ( -0.110 0.000 0.000) 0.110 7.960 ( 0.850 0.000 0.000) 0.850 7.994 ( -0.578 0.000 0.000) 0.578 8.000 ( 0.012 0.000 0.000) 0.012 8.000 ( 0.012 0.000 0.000) 0.012 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( -11.828 0.000 0.000) 11.828 0.500 ( 11.828 0.000 0.000) 11.828 0.501 ( -9.898 0.000 0.000) 9.898 0.501 ( 9.898 0.000 0.000) 9.898 0.744 ( -0.309 0.000 0.000) 0.309 0.744 ( 0.309 0.000 0.000) 0.309 0.757 ( -1.673 0.000 0.000) 1.673 0.757 ( 1.673 0.000 0.000) 1.673 0.800 ( -0.779 0.000 0.000) 0.779 0.800 ( 0.779 0.000 0.000) 0.779 0.812 ( -0.528 0.000 0.000) 0.528 0.812 ( 0.528 0.000 0.000) 0.528 0.847 ( -1.579 0.000 0.000) 1.579 0.847 ( 1.579 0.000 0.000) 1.579 0.867 ( -1.431 0.000 0.000) 1.431 0.867 ( 1.431 0.000 0.000) 1.431 0.914 ( -2.278 0.000 0.000) 2.278 0.914 ( 2.278 0.000 0.000) 2.278 0.932 ( -1.901 0.000 0.000) 1.901 0.932 ( 1.901 0.000 0.000) 1.901 0.951 ( -0.648 0.000 0.000) 0.648 0.951 ( 0.648 0.000 0.000) 0.648 0.951 ( -9.506 0.000 0.000) 9.506 0.951 ( 9.506 0.000 0.000) 9.506 1.008 ( -3.383 0.000 0.000) 3.383 1.008 ( 3.383 0.000 0.000) 3.383 1.023 ( -2.973 0.000 0.000) 2.973 1.023 ( 2.973 0.000 0.000) 2.973 1.069 ( -1.243 0.000 0.000) 1.243 1.069 ( 1.243 0.000 0.000) 1.243 1.092 ( -1.292 0.000 0.000) 1.292 1.092 ( 1.292 0.000 0.000) 1.292 1.121 ( -2.397 0.000 0.000) 2.397 1.121 ( 2.397 0.000 0.000) 2.397 1.141 ( -0.863 0.000 0.000) 0.863 1.141 ( 0.863 0.000 0.000) 0.863 1.145 ( -0.007 0.000 0.000) 0.007 1.145 ( 0.007 0.000 0.000) 0.007 1.170 ( -1.523 0.000 0.000) 1.523 1.170 ( 1.523 0.000 0.000) 1.523 1.188 ( -2.666 0.000 0.000) 2.666 1.188 ( 2.666 0.000 0.000) 2.666 1.248 ( -1.612 0.000 0.000) 1.612 1.248 ( 1.612 0.000 0.000) 1.612 1.286 ( -1.881 0.000 0.000) 1.881 1.286 ( 1.881 0.000 0.000) 1.881 1.298 ( -0.359 0.000 0.000) 0.359 1.298 ( 0.359 0.000 0.000) 0.359 1.317 ( -0.967 0.000 0.000) 0.967 1.317 ( 0.967 0.000 0.000) 0.967 1.366 ( -1.298 0.000 0.000) 1.298 1.366 ( 1.298 0.000 0.000) 1.298 1.369 ( -5.807 0.000 0.000) 5.807 1.369 ( 5.807 0.000 0.000) 5.807 1.391 ( -0.606 0.000 0.000) 0.606 1.391 ( 0.606 0.000 0.000) 0.606 1.423 ( -3.505 0.000 0.000) 3.505 1.423 ( 3.505 0.000 0.000) 3.505 1.436 ( -0.071 0.000 0.000) 0.071 1.436 ( 0.071 0.000 0.000) 0.071 1.448 ( -2.078 0.000 0.000) 2.078 1.448 ( 2.078 0.000 0.000) 2.078 1.489 ( -1.484 0.000 0.000) 1.484 1.489 ( 1.484 0.000 0.000) 1.484 1.510 ( -1.283 0.000 0.000) 1.283 1.510 ( 1.283 0.000 0.000) 1.283 1.568 ( -0.059 0.000 0.000) 0.059 1.568 ( 0.059 0.000 0.000) 0.059 1.624 ( -2.746 0.000 0.000) 2.746 1.624 ( 2.746 0.000 0.000) 2.746 1.628 ( -2.311 0.000 0.000) 2.311 1.628 ( 2.311 0.000 0.000) 2.311 1.633 ( -1.519 0.000 0.000) 1.519 1.633 ( 1.519 0.000 0.000) 1.519 1.679 ( -0.823 0.000 0.000) 0.823 1.679 ( 0.823 0.000 0.000) 0.823 1.680 ( -0.157 0.000 0.000) 0.157 1.680 ( 0.157 0.000 0.000) 0.157 1.721 ( -0.428 0.000 0.000) 0.428 1.721 ( 0.428 0.000 0.000) 0.428 1.725 ( -1.458 0.000 0.000) 1.458 1.725 ( 1.458 0.000 0.000) 1.458 1.731 ( -1.080 0.000 0.000) 1.080 1.731 ( 1.080 0.000 0.000) 1.080 1.776 ( -0.389 0.000 0.000) 0.389 1.776 ( 0.389 0.000 0.000) 0.389 1.803 ( -2.503 0.000 0.000) 2.503 1.803 ( 2.503 0.000 0.000) 2.503 1.811 ( -2.332 0.000 0.000) 2.332 1.811 ( 2.332 0.000 0.000) 2.332 1.826 ( -3.115 0.000 0.000) 3.115 1.826 ( 3.115 0.000 0.000) 3.115 1.902 ( -1.837 0.000 0.000) 1.837 1.902 ( 1.837 0.000 0.000) 1.837 1.924 ( -1.858 0.000 0.000) 1.858 1.924 ( 1.858 0.000 0.000) 1.858 1.938 ( -0.495 0.000 0.000) 0.495 1.938 ( 0.495 0.000 0.000) 0.495 1.983 ( -1.937 0.000 0.000) 1.937 1.983 ( 1.937 0.000 0.000) 1.937 2.007 ( -0.936 0.000 0.000) 0.936 2.007 ( 0.936 0.000 0.000) 0.936 2.093 ( -0.595 0.000 0.000) 0.595 2.093 ( 0.595 0.000 0.000) 0.595 2.138 ( -4.494 0.000 0.000) 4.494 2.138 ( 4.494 0.000 0.000) 4.494 2.171 ( -8.367 0.000 0.000) 8.367 2.171 ( 8.367 0.000 0.000) 8.367 2.185 ( -0.759 0.000 0.000) 0.759 2.185 ( 0.759 0.000 0.000) 0.759 2.524 ( -3.921 0.000 0.000) 3.921 2.524 ( 3.921 0.000 0.000) 3.921 2.632 ( -3.125 0.000 0.000) 3.125 2.632 ( 3.125 0.000 0.000) 3.125 2.635 ( -3.537 0.000 0.000) 3.537 2.635 ( 3.537 0.000 0.000) 3.537 2.697 ( -0.022 0.000 0.000) 0.022 2.697 ( 0.022 0.000 0.000) 0.022 2.762 ( -1.577 0.000 0.000) 1.577 2.762 ( 1.577 0.000 0.000) 1.577 2.766 ( -5.727 0.000 0.000) 5.727 2.766 ( 5.727 0.000 0.000) 5.727 2.841 ( -1.232 0.000 0.000) 1.232 2.841 ( 1.232 0.000 0.000) 1.232 2.845 ( -1.216 0.000 0.000) 1.216 2.845 ( 1.216 0.000 0.000) 1.216 2.871 ( -2.574 0.000 0.000) 2.574 2.871 ( 2.574 0.000 0.000) 2.574 2.921 ( -1.241 0.000 0.000) 1.241 2.921 ( 1.241 0.000 0.000) 1.241 2.933 ( -1.631 0.000 0.000) 1.631 2.933 ( 1.631 0.000 0.000) 1.631 3.015 ( -0.261 0.000 0.000) 0.261 3.015 ( 0.261 0.000 0.000) 0.261 3.023 ( -1.018 0.000 0.000) 1.018 3.023 ( 1.018 0.000 0.000) 1.018 3.038 ( -1.420 0.000 0.000) 1.420 3.038 ( 1.420 0.000 0.000) 1.420 3.057 ( -0.781 0.000 0.000) 0.781 3.057 ( 0.781 0.000 0.000) 0.781 3.062 ( -0.365 0.000 0.000) 0.365 3.062 ( 0.365 0.000 0.000) 0.365 3.094 ( -0.595 0.000 0.000) 0.595 3.094 ( 0.595 0.000 0.000) 0.595 3.123 ( -0.006 0.000 0.000) 0.006 3.123 ( 0.006 0.000 0.000) 0.006 3.124 ( -2.126 0.000 0.000) 2.126 3.124 ( 2.126 0.000 0.000) 2.126 3.199 ( -0.084 0.000 0.000) 0.084 3.199 ( 0.084 0.000 0.000) 0.084 3.216 ( -2.588 0.000 0.000) 2.588 3.216 ( 2.588 0.000 0.000) 2.588 3.246 ( -0.718 0.000 0.000) 0.718 3.246 ( 0.718 0.000 0.000) 0.718 3.310 ( -0.397 0.000 0.000) 0.397 3.310 ( 0.397 0.000 0.000) 0.397 3.349 ( -0.036 0.000 0.000) 0.036 3.349 ( 0.036 0.000 0.000) 0.036 3.378 ( -1.901 0.000 0.000) 1.901 3.378 ( 1.901 0.000 0.000) 1.901 3.656 ( -8.423 0.000 0.000) 8.423 3.656 ( 8.423 0.000 0.000) 8.423 3.766 ( -4.786 0.000 0.000) 4.786 3.766 ( 4.786 0.000 0.000) 4.786 3.899 ( -6.123 0.000 0.000) 6.123 3.899 ( 6.123 0.000 0.000) 6.123 4.161 ( -14.156 0.000 0.000) 14.156 4.161 ( 14.156 0.000 0.000) 14.156 4.711 ( -6.828 0.000 0.000) 6.828 4.711 ( 6.828 0.000 0.000) 6.828 4.983 ( -16.509 0.000 0.000) 16.509 4.983 ( 16.509 0.000 0.000) 16.509 5.760 ( -0.162 0.000 0.000) 0.162 5.760 ( 0.162 0.000 0.000) 0.162 5.876 ( -4.100 0.000 0.000) 4.100 5.876 ( 4.100 0.000 0.000) 4.100 5.916 ( -6.434 0.000 0.000) 6.434 5.916 ( 6.434 0.000 0.000) 6.434 6.033 ( -0.847 0.000 0.000) 0.847 6.033 ( 0.847 0.000 0.000) 0.847 6.052 ( -0.331 0.000 0.000) 0.331 6.052 ( 0.331 0.000 0.000) 0.331 6.071 ( -0.300 0.000 0.000) 0.300 6.071 ( 0.300 0.000 0.000) 0.300 6.076 ( -0.220 0.000 0.000) 0.220 6.076 ( 0.220 0.000 0.000) 0.220 6.091 ( -0.488 0.000 0.000) 0.488 6.091 ( 0.488 0.000 0.000) 0.488 6.170 ( -10.617 0.000 0.000) 10.617 6.170 ( 10.617 0.000 0.000) 10.617 6.384 ( -7.702 0.000 0.000) 7.702 6.384 ( 7.702 0.000 0.000) 7.702 6.744 ( -6.383 0.000 0.000) 6.383 6.744 ( 6.383 0.000 0.000) 6.383 6.802 ( -1.396 0.000 0.000) 1.396 6.802 ( 1.396 0.000 0.000) 1.396 7.040 ( -2.362 0.000 0.000) 2.362 7.040 ( 2.362 0.000 0.000) 2.362 7.133 ( -2.361 0.000 0.000) 2.361 7.133 ( 2.361 0.000 0.000) 2.361 7.289 ( -4.216 0.000 0.000) 4.216 7.289 ( 4.216 0.000 0.000) 4.216 7.299 ( -0.091 0.000 0.000) 0.091 7.299 ( 0.091 0.000 0.000) 0.091 7.343 ( -2.036 0.000 0.000) 2.036 7.343 ( 2.036 0.000 0.000) 2.036 7.400 ( -3.072 0.000 0.000) 3.072 7.400 ( 3.072 0.000 0.000) 3.072 7.406 ( -0.651 0.000 0.000) 0.651 7.406 ( 0.651 0.000 0.000) 0.651 7.452 ( -0.177 0.000 0.000) 0.177 7.452 ( 0.177 0.000 0.000) 0.177 7.979 ( -0.969 0.000 0.000) 0.969 7.979 ( 0.969 0.000 0.000) 0.969 8.000 ( -0.002 0.000 0.000) 0.002 8.000 ( 0.002 0.000 0.000) 0.002 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 9.328 8.553 0.000) 12.656 0.422 ( 9.600 10.594 0.000) 14.297 0.680 ( -0.188 3.218 0.000) 3.223 0.696 ( 9.643 8.492 0.000) 12.849 0.710 ( 0.538 -3.776 0.000) 3.814 0.714 ( -0.443 -0.703 0.000) 0.831 0.721 ( -2.482 1.364 0.000) 2.832 0.762 ( 0.093 0.706 0.000) 0.712 0.776 ( 0.969 -0.614 0.000) 1.147 0.786 ( -0.390 0.781 0.000) 0.873 0.794 ( 0.671 -0.908 0.000) 1.129 0.810 ( 1.752 -1.603 0.000) 2.375 0.810 ( -1.420 -2.293 0.000) 2.697 0.834 ( -1.421 0.972 0.000) 1.722 0.869 ( 0.521 -0.565 0.000) 0.768 0.874 ( -1.184 1.487 0.000) 1.901 0.876 ( 0.914 0.803 0.000) 1.217 0.892 ( -1.610 -2.581 0.000) 3.042 0.923 ( 0.044 -0.996 0.000) 0.997 0.929 ( -0.887 -0.141 0.000) 0.898 0.941 ( 0.832 -1.121 0.000) 1.396 0.948 ( -1.767 0.898 0.000) 1.982 0.962 ( 0.144 -0.036 0.000) 0.148 0.971 ( -0.267 -2.122 0.000) 2.138 0.990 ( -0.875 2.448 0.000) 2.600 1.013 ( 0.014 -1.699 0.000) 1.700 1.026 ( -0.542 -1.236 0.000) 1.350 1.042 ( -2.001 -3.069 0.000) 3.664 1.053 ( -1.310 0.738 0.000) 1.504 1.057 ( -0.854 -1.034 0.000) 1.341 1.081 ( -1.988 1.319 0.000) 2.385 1.089 ( -2.872 -1.262 0.000) 3.137 1.103 ( 1.011 -1.016 0.000) 1.433 1.116 ( 0.022 -2.298 0.000) 2.298 1.139 ( -1.299 -1.824 0.000) 2.239 1.149 ( -0.538 -0.077 0.000) 0.544 1.152 ( -0.316 -1.392 0.000) 1.428 1.169 ( -2.354 -0.882 0.000) 2.514 1.170 ( -0.754 -1.815 0.000) 1.966 1.179 ( 1.680 -2.145 0.000) 2.725 1.199 ( -0.557 -1.335 0.000) 1.447 1.208 ( -1.097 0.556 0.000) 1.230 1.235 ( -0.812 1.885 0.000) 2.053 1.243 ( -2.458 2.989 0.000) 3.870 1.262 ( 0.553 0.267 0.000) 0.614 1.266 ( -0.988 -1.458 0.000) 1.761 1.287 ( 0.095 1.269 0.000) 1.273 1.294 ( 2.165 1.025 0.000) 2.396 1.313 ( -0.251 0.114 0.000) 0.276 1.324 ( 1.142 -0.512 0.000) 1.252 1.346 ( -0.758 1.748 0.000) 1.905 1.356 ( 0.764 -0.127 0.000) 0.774 1.381 ( -0.630 1.107 0.000) 1.274 1.385 ( 2.719 -0.363 0.000) 2.743 1.391 ( 2.928 3.183 0.000) 4.325 1.402 ( 0.890 1.941 0.000) 2.135 1.419 ( 1.196 -0.097 0.000) 1.200 1.421 ( 2.276 -1.247 0.000) 2.595 1.430 ( -0.017 2.146 0.000) 2.146 1.431 ( 1.043 0.065 0.000) 1.045 1.472 ( 1.404 1.240 0.000) 1.873 1.473 ( 2.228 2.655 0.000) 3.466 1.508 ( 1.118 0.082 0.000) 1.121 1.512 ( 0.106 -0.287 0.000) 0.306 1.529 ( 0.367 3.132 0.000) 3.153 1.532 ( 2.697 0.938 0.000) 2.856 1.556 ( 2.231 2.098 0.000) 3.063 1.561 ( 3.253 0.593 0.000) 3.307 1.583 ( -3.536 0.573 0.000) 3.582 1.594 ( -0.728 0.479 0.000) 0.872 1.602 ( 0.672 -3.788 0.000) 3.847 1.630 ( -2.793 0.035 0.000) 2.793 1.634 ( -1.029 -0.580 0.000) 1.181 1.642 ( -0.872 -1.827 0.000) 2.025 1.646 ( -1.115 0.464 0.000) 1.208 1.651 ( -0.925 -1.405 0.000) 1.682 1.703 ( -0.521 -1.458 0.000) 1.549 1.715 ( 1.557 1.837 0.000) 2.408 1.716 ( -0.990 -1.223 0.000) 1.573 1.736 ( -1.618 0.212 0.000) 1.631 1.736 ( -0.562 -0.042 0.000) 0.564 1.747 ( 0.186 1.163 0.000) 1.178 1.751 ( 0.797 -0.810 0.000) 1.137 1.754 ( -0.691 0.637 0.000) 0.939 1.764 ( 1.213 -0.010 0.000) 1.213 1.768 ( 0.930 -0.527 0.000) 1.069 1.790 ( 1.356 -2.757 0.000) 3.072 1.814 ( -0.920 1.178 0.000) 1.495 1.817 ( -0.899 -1.433 0.000) 1.691 1.831 ( -0.758 -5.029 0.000) 5.086 1.835 ( -1.663 -1.464 0.000) 2.216 1.862 ( -1.481 3.560 0.000) 3.856 1.881 ( 0.662 -0.158 0.000) 0.680 1.890 ( -0.623 -3.041 0.000) 3.104 1.903 ( 1.531 3.247 0.000) 3.590 1.946 ( -0.192 -0.611 0.000) 0.641 1.962 ( -0.375 2.182 0.000) 2.214 1.971 ( 1.289 2.051 0.000) 2.422 1.979 ( -1.006 1.581 0.000) 1.874 1.992 ( -1.304 1.728 0.000) 2.164 2.000 ( 3.078 -2.031 0.000) 3.688 2.023 ( 1.730 -0.194 0.000) 1.740 2.035 ( -1.271 1.792 0.000) 2.197 2.041 ( 2.419 0.736 0.000) 2.529 2.071 ( 4.979 4.794 0.000) 6.912 2.082 ( 1.562 0.721 0.000) 1.720 2.181 ( -2.495 -2.937 0.000) 3.854 2.184 ( -2.680 -2.261 0.000) 3.506 2.197 ( -2.232 -2.071 0.000) 3.045 2.371 ( 1.418 -9.521 0.000) 9.626 2.378 ( -10.098 2.226 0.000) 10.340 2.565 ( -4.699 -4.543 0.000) 6.536 2.590 ( -0.212 -1.067 0.000) 1.088 2.608 ( 2.416 1.926 0.000) 3.090 2.666 ( 1.355 1.443 0.000) 1.980 2.678 ( -0.703 -1.172 0.000) 1.366 2.697 ( 1.152 1.712 0.000) 2.063 2.708 ( 0.741 0.325 0.000) 0.809 2.736 ( 0.274 0.529 0.000) 0.595 2.751 ( 1.113 1.571 0.000) 1.925 2.782 ( 0.112 -1.886 0.000) 1.889 2.791 ( -1.505 0.113 0.000) 1.509 2.798 ( -3.493 -2.545 0.000) 4.321 2.836 ( -0.393 -0.914 0.000) 0.995 2.853 ( 0.184 -0.733 0.000) 0.756 2.862 ( 1.611 -0.026 0.000) 1.611 2.882 ( 1.482 0.256 0.000) 1.504 2.888 ( -1.208 1.581 0.000) 1.989 2.894 ( 0.167 1.279 0.000) 1.290 2.929 ( -1.044 -1.076 0.000) 1.499 2.962 ( 1.899 -1.253 0.000) 2.276 2.991 ( -0.861 1.455 0.000) 1.691 2.991 ( -1.714 0.212 0.000) 1.727 3.004 ( 0.404 -1.485 0.000) 1.539 3.016 ( 0.018 -0.213 0.000) 0.213 3.032 ( 0.063 0.177 0.000) 0.188 3.045 ( -0.318 -0.765 0.000) 0.829 3.046 ( -1.304 -0.925 0.000) 1.599 3.058 ( -1.428 0.452 0.000) 1.498 3.063 ( -1.054 -0.349 0.000) 1.111 3.070 ( 0.506 -0.413 0.000) 0.654 3.077 ( 1.364 -0.695 0.000) 1.531 3.083 ( 0.115 0.968 0.000) 0.975 3.086 ( -0.465 0.225 0.000) 0.517 3.090 ( -0.302 0.172 0.000) 0.348 3.100 ( 0.911 -0.205 0.000) 0.934 3.112 ( 0.702 1.044 0.000) 1.258 3.143 ( 1.033 0.399 0.000) 1.108 3.153 ( 0.500 -0.180 0.000) 0.532 3.216 ( 0.944 -1.128 0.000) 1.471 3.217 ( -0.766 1.571 0.000) 1.748 3.234 ( 0.178 0.398 0.000) 0.436 3.245 ( -0.985 -0.379 0.000) 1.056 3.291 ( -0.542 -3.288 0.000) 3.332 3.292 ( -2.238 -0.109 0.000) 2.241 3.309 ( -2.142 -1.160 0.000) 2.436 3.346 ( 1.214 0.887 0.000) 1.504 3.352 ( 0.878 1.083 0.000) 1.394 3.354 ( 0.497 0.326 0.000) 0.594 3.396 ( -0.618 -0.612 0.000) 0.869 3.530 ( 6.379 5.782 0.000) 8.610 3.664 ( 0.689 3.114 0.000) 3.189 3.788 ( 11.594 6.250 0.000) 13.171 3.802 ( 6.833 7.068 0.000) 9.831 3.873 ( -5.318 -8.641 0.000) 10.146 3.929 ( -8.237 1.470 0.000) 8.367 4.067 ( 1.132 -2.774 0.000) 2.996 4.366 ( -7.374 -6.395 0.000) 9.761 4.674 ( 10.153 0.896 0.000) 10.192 4.683 ( 1.033 10.019 0.000) 10.072 4.800 ( -3.264 -3.433 0.000) 4.737 5.171 ( -10.605 -10.706 0.000) 15.069 5.767 ( -0.093 1.111 0.000) 1.115 5.776 ( -0.971 2.359 0.000) 2.551 5.789 ( 3.030 -0.252 0.000) 3.040 5.838 ( 3.992 3.008 0.000) 4.998 5.939 ( 5.437 4.225 0.000) 6.886 5.973 ( -5.090 -3.386 0.000) 6.113 6.023 ( -0.022 0.127 0.000) 0.129 6.033 ( 0.378 -3.473 0.000) 3.493 6.043 ( -2.599 -0.244 0.000) 2.611 6.048 ( -0.032 0.091 0.000) 0.097 6.054 ( -0.305 -0.274 0.000) 0.409 6.055 ( 0.024 -0.553 0.000) 0.553 6.072 ( 0.039 -0.000 0.000) 0.039 6.079 ( -0.040 0.323 0.000) 0.325 6.091 ( 0.015 -0.021 0.000) 0.026 6.092 ( 0.493 -0.947 0.000) 1.068 6.110 ( 1.813 3.257 0.000) 3.727 6.264 ( 4.076 6.210 0.000) 7.428 6.417 ( -6.187 0.779 0.000) 6.236 6.452 ( 2.870 -8.645 0.000) 9.109 6.607 ( 0.494 4.568 0.000) 4.594 6.758 ( -0.249 -1.429 0.000) 1.451 6.796 ( -3.449 -2.422 0.000) 4.215 6.812 ( -1.252 -1.847 0.000) 2.231 7.055 ( 2.258 -0.120 0.000) 2.262 7.079 ( -0.304 3.523 0.000) 3.536 7.133 ( 1.336 -1.090 0.000) 1.724 7.170 ( -0.442 0.121 0.000) 0.458 7.247 ( -0.356 3.008 0.000) 3.029 7.255 ( 2.886 -0.365 0.000) 2.909 7.301 ( -0.019 0.070 0.000) 0.072 7.316 ( -1.018 0.926 0.000) 1.376 7.325 ( 2.054 0.249 0.000) 2.069 7.355 ( 2.475 1.579 0.000) 2.936 7.362 ( -1.814 -0.932 0.000) 2.040 7.412 ( -1.589 -1.681 0.000) 2.314 7.425 ( -1.388 -1.355 0.000) 1.940 7.438 ( 0.209 -1.161 0.000) 1.180 7.439 ( -1.337 0.130 0.000) 1.343 7.450 ( -0.351 -0.401 0.000) 0.533 7.967 ( 0.680 0.681 0.000) 0.962 7.995 ( 0.101 -0.483 0.000) 0.493 7.995 ( -0.483 0.101 0.000) 0.493 7.999 ( -0.069 -0.067 0.000) 0.096 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -8.216 4.685 0.000) 9.457 0.549 ( 8.216 4.685 0.000) 9.457 0.595 ( -7.967 7.923 0.000) 11.236 0.595 ( 7.967 7.923 0.000) 11.236 0.736 ( -0.305 -0.645 0.000) 0.713 0.736 ( 0.305 -0.645 0.000) 0.713 0.769 ( -0.408 0.924 0.000) 1.010 0.769 ( 0.408 0.924 0.000) 1.010 0.778 ( -1.300 -1.704 0.000) 2.143 0.778 ( 1.300 -1.704 0.000) 2.143 0.829 ( -3.093 -2.119 0.000) 3.749 0.829 ( 3.093 -2.119 0.000) 3.749 0.846 ( -0.776 0.823 0.000) 1.131 0.846 ( 0.776 0.823 0.000) 1.131 0.863 ( -0.099 -1.171 0.000) 1.175 0.863 ( 0.099 -1.171 0.000) 1.175 0.881 ( -1.103 -0.869 0.000) 1.404 0.881 ( 1.103 -0.869 0.000) 1.404 0.908 ( -0.488 -1.510 0.000) 1.587 0.908 ( 0.488 -1.510 0.000) 1.587 0.945 ( -0.395 0.109 0.000) 0.410 0.945 ( 0.395 0.109 0.000) 0.410 0.966 ( -3.202 0.456 0.000) 3.234 0.966 ( 3.202 0.456 0.000) 3.234 0.996 ( -0.582 -0.899 0.000) 1.071 0.996 ( 0.582 -0.899 0.000) 1.071 1.024 ( -1.682 -1.882 0.000) 2.524 1.024 ( 1.682 -1.882 0.000) 2.524 1.047 ( -0.144 -0.242 0.000) 0.281 1.047 ( 0.144 -0.242 0.000) 0.281 1.069 ( -0.951 -1.731 0.000) 1.975 1.069 ( 0.951 -1.731 0.000) 1.975 1.093 ( -3.408 -1.546 0.000) 3.742 1.093 ( 3.408 -1.546 0.000) 3.742 1.133 ( -0.639 -2.368 0.000) 2.453 1.133 ( 0.639 -2.368 0.000) 2.453 1.155 ( -1.105 -1.569 0.000) 1.919 1.155 ( 1.105 -1.569 0.000) 1.919 1.187 ( -3.029 0.987 0.000) 3.186 1.187 ( 3.029 0.987 0.000) 3.186 1.199 ( -0.166 1.846 0.000) 1.854 1.199 ( 0.166 1.846 0.000) 1.854 1.208 ( -2.117 3.037 0.000) 3.702 1.208 ( 2.117 3.037 0.000) 3.702 1.265 ( -1.026 -1.239 0.000) 1.608 1.265 ( 1.026 -1.239 0.000) 1.608 1.319 ( -3.128 -0.556 0.000) 3.177 1.319 ( 3.128 -0.556 0.000) 3.177 1.336 ( -0.728 2.125 0.000) 2.246 1.336 ( 0.728 2.125 0.000) 2.246 1.343 ( -1.539 0.528 0.000) 1.627 1.343 ( 1.539 0.528 0.000) 1.627 1.355 ( -3.480 -1.020 0.000) 3.626 1.355 ( 3.480 -1.020 0.000) 3.626 1.422 ( -0.212 0.557 0.000) 0.596 1.422 ( 0.212 0.557 0.000) 0.596 1.443 ( -0.288 1.865 0.000) 1.887 1.443 ( 0.288 1.865 0.000) 1.887 1.449 ( -1.754 -0.327 0.000) 1.784 1.449 ( 1.754 -0.327 0.000) 1.784 1.482 ( -2.035 2.317 0.000) 3.084 1.482 ( 2.035 2.317 0.000) 3.084 1.509 ( -0.796 0.465 0.000) 0.922 1.509 ( 0.796 0.465 0.000) 0.922 1.518 ( -0.749 1.263 0.000) 1.469 1.518 ( 0.749 1.263 0.000) 1.469 1.588 ( -0.369 -1.102 0.000) 1.162 1.588 ( 0.369 -1.102 0.000) 1.162 1.591 ( -2.575 0.214 0.000) 2.584 1.591 ( 2.575 0.214 0.000) 2.584 1.620 ( -0.738 -1.999 0.000) 2.131 1.620 ( 0.738 -1.999 0.000) 2.131 1.630 ( -1.553 0.422 0.000) 1.609 1.630 ( 1.553 0.422 0.000) 1.609 1.659 ( -1.016 -0.405 0.000) 1.094 1.659 ( 1.016 -0.405 0.000) 1.094 1.686 ( -0.661 0.436 0.000) 0.791 1.686 ( 0.661 0.436 0.000) 0.791 1.724 ( -2.671 -0.308 0.000) 2.688 1.724 ( 2.671 -0.308 0.000) 2.688 1.739 ( -0.830 1.879 0.000) 2.054 1.739 ( 0.830 1.879 0.000) 2.054 1.762 ( -2.360 1.321 0.000) 2.704 1.762 ( 2.360 1.321 0.000) 2.704 1.776 ( -0.086 -0.864 0.000) 0.869 1.776 ( 0.086 -0.864 0.000) 0.869 1.798 ( -2.503 -2.303 0.000) 3.401 1.798 ( 2.503 -2.303 0.000) 3.401 1.818 ( -1.080 0.180 0.000) 1.095 1.818 ( 1.080 0.180 0.000) 1.095 1.820 ( -1.983 2.839 0.000) 3.463 1.820 ( 1.983 2.839 0.000) 3.463 1.874 ( -0.143 -2.346 0.000) 2.351 1.874 ( 0.143 -2.346 0.000) 2.351 1.937 ( -0.484 0.378 0.000) 0.614 1.937 ( 0.484 0.378 0.000) 0.614 1.963 ( -0.921 2.562 0.000) 2.722 1.963 ( 0.921 2.562 0.000) 2.722 1.984 ( -0.828 0.901 0.000) 1.224 1.984 ( 0.828 0.901 0.000) 1.224 2.014 ( -0.191 0.572 0.000) 0.603 2.014 ( 0.191 0.572 0.000) 0.603 2.096 ( -1.476 -0.193 0.000) 1.489 2.096 ( 1.476 -0.193 0.000) 1.489 2.110 ( -4.702 -2.081 0.000) 5.142 2.110 ( 4.702 -2.081 0.000) 5.142 2.151 ( -0.959 -3.195 0.000) 3.336 2.151 ( 0.959 -3.195 0.000) 3.336 2.198 ( -7.835 3.036 0.000) 8.402 2.198 ( 7.835 3.036 0.000) 8.402 2.436 ( -5.515 -7.232 0.000) 9.095 2.436 ( 5.515 -7.232 0.000) 9.095 2.644 ( -0.211 0.792 0.000) 0.820 2.644 ( 0.211 0.792 0.000) 0.820 2.655 ( -1.816 -0.559 0.000) 1.900 2.655 ( 1.816 -0.559 0.000) 1.900 2.706 ( -0.154 2.023 0.000) 2.028 2.706 ( 0.154 2.023 0.000) 2.028 2.746 ( -2.275 -1.245 0.000) 2.593 2.746 ( 2.275 -1.245 0.000) 2.593 2.768 ( -0.888 0.280 0.000) 0.931 2.768 ( 0.888 0.280 0.000) 0.931 2.815 ( -2.100 -0.244 0.000) 2.115 2.815 ( 2.100 -0.244 0.000) 2.115 2.866 ( -0.016 1.007 0.000) 1.007 2.866 ( 0.016 1.007 0.000) 1.007 2.889 ( -1.877 -0.049 0.000) 1.878 2.889 ( 1.877 -0.049 0.000) 1.878 2.916 ( -0.000 0.458 0.000) 0.458 2.916 ( 0.000 0.458 0.000) 0.458 2.956 ( -1.220 2.135 0.000) 2.459 2.956 ( 1.220 2.135 0.000) 2.459 3.009 ( -0.574 -0.686 0.000) 0.895 3.009 ( 0.574 -0.686 0.000) 0.895 3.029 ( -1.401 -1.783 0.000) 2.268 3.029 ( 1.401 -1.783 0.000) 2.268 3.037 ( -0.188 -0.594 0.000) 0.623 3.037 ( 0.188 -0.594 0.000) 0.623 3.040 ( -0.487 0.222 0.000) 0.535 3.040 ( 0.487 0.222 0.000) 0.535 3.073 ( -0.704 0.830 0.000) 1.089 3.073 ( 0.704 0.830 0.000) 1.089 3.087 ( -0.140 -0.408 0.000) 0.431 3.087 ( 0.140 -0.408 0.000) 0.431 3.104 ( -0.627 0.280 0.000) 0.687 3.104 ( 0.627 0.280 0.000) 0.687 3.139 ( -1.454 0.086 0.000) 1.456 3.139 ( 1.454 0.086 0.000) 1.456 3.185 ( -2.263 -0.425 0.000) 2.303 3.185 ( 2.263 -0.425 0.000) 2.303 3.226 ( -0.418 0.372 0.000) 0.560 3.226 ( 0.418 0.372 0.000) 0.560 3.251 ( -1.567 0.028 0.000) 1.568 3.251 ( 1.567 0.028 0.000) 1.568 3.285 ( -0.387 -1.934 0.000) 1.973 3.285 ( 0.387 -1.934 0.000) 1.973 3.357 ( -0.153 0.638 0.000) 0.656 3.357 ( 0.153 0.638 0.000) 0.656 3.377 ( -1.312 -0.210 0.000) 1.329 3.377 ( 1.312 -0.210 0.000) 1.329 3.665 ( -4.295 1.636 0.000) 4.597 3.665 ( 4.295 1.636 0.000) 4.597 3.791 ( -0.746 -1.688 0.000) 1.845 3.791 ( 0.746 -1.688 0.000) 1.845 3.925 ( -2.482 5.972 0.000) 6.467 3.925 ( 2.482 5.972 0.000) 6.467 4.159 ( -11.278 -1.356 0.000) 11.359 4.159 ( 11.278 -1.356 0.000) 11.359 4.725 ( -3.144 2.011 0.000) 3.732 4.725 ( 3.144 2.011 0.000) 3.732 4.925 ( -13.685 -5.500 0.000) 14.749 4.925 ( 13.685 -5.500 0.000) 14.749 5.766 ( -0.149 1.501 0.000) 1.509 5.766 ( 0.149 1.501 0.000) 1.509 5.869 ( -4.978 -1.198 0.000) 5.120 5.869 ( 4.978 -1.198 0.000) 5.120 5.934 ( -5.071 1.330 0.000) 5.243 5.934 ( 5.071 1.330 0.000) 5.243 6.028 ( -1.030 -2.713 0.000) 2.902 6.028 ( 1.030 -2.713 0.000) 2.902 6.041 ( -0.603 -0.368 0.000) 0.706 6.041 ( 0.603 -0.368 0.000) 0.706 6.054 ( -0.133 -0.169 0.000) 0.215 6.054 ( 0.133 -0.169 0.000) 0.215 6.075 ( -0.232 0.043 0.000) 0.236 6.075 ( 0.232 0.043 0.000) 0.236 6.095 ( -0.128 -0.946 0.000) 0.955 6.095 ( 0.128 -0.946 0.000) 0.955 6.204 ( -7.751 6.040 0.000) 9.827 6.204 ( 7.751 6.040 0.000) 9.827 6.425 ( -4.585 1.239 0.000) 4.750 6.425 ( 4.585 1.239 0.000) 4.750 6.687 ( -6.472 -3.089 0.000) 7.171 6.687 ( 6.472 -3.089 0.000) 7.171 6.775 ( -1.852 -3.008 0.000) 3.532 6.775 ( 1.852 -3.008 0.000) 3.532 7.089 ( -0.195 3.760 0.000) 3.765 7.089 ( 0.195 3.760 0.000) 3.765 7.148 ( -1.257 1.155 0.000) 1.707 7.148 ( 1.257 1.155 0.000) 1.707 7.273 ( -2.397 -0.989 0.000) 2.593 7.273 ( 2.397 -0.989 0.000) 2.593 7.299 ( -0.200 -0.329 0.000) 0.385 7.299 ( 0.200 -0.329 0.000) 0.385 7.350 ( -0.647 0.623 0.000) 0.898 7.350 ( 0.647 0.623 0.000) 0.898 7.393 ( -1.132 -1.158 0.000) 1.619 7.393 ( 1.132 -1.158 0.000) 1.619 7.404 ( -2.274 0.445 0.000) 2.318 7.404 ( 2.274 0.445 0.000) 2.318 7.443 ( -0.328 -0.878 0.000) 0.937 7.443 ( 0.328 -0.878 0.000) 0.937 7.983 ( -0.796 0.353 0.000) 0.871 7.983 ( 0.796 0.353 0.000) 0.871 7.998 ( -0.117 -0.268 0.000) 0.293 7.998 ( 0.117 -0.268 0.000) 0.293 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 5.244 -9.999 0.000) 11.291 0.557 ( 5.244 9.999 0.000) 11.291 0.594 ( 7.579 -7.055 0.000) 10.355 0.594 ( 7.579 7.055 0.000) 10.355 0.757 ( 0.874 -1.638 0.000) 1.856 0.757 ( 0.874 1.638 0.000) 1.856 0.761 ( -2.205 -2.785 0.000) 3.552 0.761 ( -2.205 2.785 0.000) 3.552 0.781 ( -0.317 -2.640 0.000) 2.659 0.781 ( -0.317 2.640 0.000) 2.659 0.782 ( -1.168 -0.868 0.000) 1.455 0.782 ( -1.168 0.868 0.000) 1.455 0.837 ( -0.426 -1.913 0.000) 1.960 0.837 ( -0.426 1.913 0.000) 1.960 0.870 ( 0.114 -0.881 0.000) 0.889 0.870 ( 0.114 0.881 0.000) 0.889 0.892 ( -1.266 -2.581 0.000) 2.875 0.892 ( -1.266 2.581 0.000) 2.875 0.913 ( -1.469 -1.120 0.000) 1.848 0.913 ( -1.469 1.120 0.000) 1.848 0.955 ( -1.512 -3.278 0.000) 3.609 0.955 ( -1.512 3.278 0.000) 3.609 0.964 ( -2.015 -2.662 0.000) 3.339 0.964 ( -2.015 2.662 0.000) 3.339 0.998 ( 0.485 -0.427 0.000) 0.646 0.998 ( 0.485 0.427 0.000) 0.646 1.004 ( 2.114 -2.197 0.000) 3.049 1.004 ( 2.114 2.197 0.000) 3.049 1.056 ( -2.819 -2.876 0.000) 4.027 1.056 ( -2.819 2.876 0.000) 4.027 1.061 ( -1.136 -1.606 0.000) 1.967 1.061 ( -1.136 1.606 0.000) 1.967 1.121 ( -0.917 -1.868 0.000) 2.081 1.121 ( -0.917 1.868 0.000) 2.081 1.121 ( -2.200 -1.512 0.000) 2.669 1.121 ( -2.200 1.512 0.000) 2.669 1.147 ( -0.236 -0.635 0.000) 0.678 1.147 ( -0.236 0.635 0.000) 0.678 1.169 ( 1.356 -0.482 0.000) 1.439 1.169 ( 1.356 0.482 0.000) 1.439 1.206 ( -0.415 -2.846 0.000) 2.876 1.206 ( -0.415 2.846 0.000) 2.876 1.251 ( 0.747 -1.814 0.000) 1.962 1.251 ( 0.747 1.814 0.000) 1.962 1.267 ( 0.975 -1.304 0.000) 1.628 1.267 ( 0.975 1.304 0.000) 1.628 1.296 ( -0.555 -1.930 0.000) 2.009 1.296 ( -0.555 1.930 0.000) 2.009 1.357 ( 2.822 -3.096 0.000) 4.189 1.357 ( 2.822 3.096 0.000) 4.189 1.363 ( -0.403 -3.545 0.000) 3.568 1.363 ( -0.403 3.545 0.000) 3.568 1.378 ( 0.719 -1.101 0.000) 1.315 1.378 ( 0.719 1.101 0.000) 1.315 1.391 ( -0.421 -2.388 0.000) 2.425 1.391 ( -0.421 2.388 0.000) 2.425 1.443 ( -1.506 -2.072 0.000) 2.562 1.443 ( -1.506 2.072 0.000) 2.562 1.448 ( 1.653 -1.957 0.000) 2.562 1.448 ( 1.653 1.957 0.000) 2.562 1.463 ( 1.071 -0.685 0.000) 1.271 1.463 ( 1.071 0.685 0.000) 1.271 1.469 ( 2.142 -1.348 0.000) 2.531 1.469 ( 2.142 1.348 0.000) 2.531 1.547 ( 1.253 -1.049 0.000) 1.634 1.547 ( 1.253 1.049 0.000) 1.634 1.581 ( 0.880 -0.384 0.000) 0.960 1.581 ( 0.880 0.384 0.000) 0.960 1.608 ( -0.095 -0.962 0.000) 0.967 1.608 ( -0.095 0.962 0.000) 0.967 1.618 ( -2.056 -0.955 0.000) 2.267 1.618 ( -2.056 0.955 0.000) 2.267 1.635 ( -1.598 -2.172 0.000) 2.696 1.635 ( -1.598 2.172 0.000) 2.696 1.652 ( -0.381 -3.256 0.000) 3.278 1.652 ( -0.381 3.256 0.000) 3.278 1.686 ( 2.404 -3.530 0.000) 4.270 1.686 ( 2.404 3.530 0.000) 4.270 1.734 ( -0.360 -0.607 0.000) 0.706 1.734 ( -0.360 0.607 0.000) 0.706 1.736 ( -1.085 -1.857 0.000) 2.150 1.736 ( -1.085 1.857 0.000) 2.150 1.750 ( 0.800 -1.154 0.000) 1.404 1.750 ( 0.800 1.154 0.000) 1.404 1.758 ( 1.845 -0.227 0.000) 1.859 1.758 ( 1.845 0.227 0.000) 1.859 1.788 ( -0.558 -2.288 0.000) 2.355 1.788 ( -0.558 2.288 0.000) 2.355 1.799 ( -1.269 -1.615 0.000) 2.054 1.799 ( -1.269 1.615 0.000) 2.054 1.823 ( 0.320 -2.381 0.000) 2.402 1.823 ( 0.320 2.381 0.000) 2.402 1.918 ( 0.579 -2.543 0.000) 2.608 1.918 ( 0.579 2.543 0.000) 2.608 1.924 ( -0.514 -2.161 0.000) 2.221 1.924 ( -0.514 2.161 0.000) 2.221 1.965 ( 2.580 -0.642 0.000) 2.659 1.965 ( 2.580 0.642 0.000) 2.659 2.012 ( -0.257 -0.798 0.000) 0.838 2.012 ( -0.257 0.798 0.000) 0.838 2.014 ( 2.632 -0.893 0.000) 2.779 2.014 ( 2.632 0.893 0.000) 2.779 2.070 ( -1.518 -1.696 0.000) 2.276 2.070 ( -1.518 1.696 0.000) 2.276 2.104 ( -2.553 -4.610 0.000) 5.270 2.104 ( -2.553 4.610 0.000) 5.270 2.161 ( -2.543 -0.779 0.000) 2.660 2.161 ( -2.543 0.779 0.000) 2.660 2.198 ( 2.924 -7.916 0.000) 8.439 2.198 ( 2.924 7.916 0.000) 8.439 2.451 ( -7.691 -5.223 0.000) 9.297 2.451 ( -7.691 5.223 0.000) 9.297 2.616 ( 0.152 -2.791 0.000) 2.795 2.616 ( 0.152 2.791 0.000) 2.795 2.659 ( 1.307 -2.794 0.000) 3.085 2.659 ( 1.307 2.794 0.000) 3.085 2.712 ( 0.943 -0.628 0.000) 1.133 2.712 ( 0.943 0.628 0.000) 1.133 2.758 ( -0.901 -2.613 0.000) 2.764 2.758 ( -0.901 2.613 0.000) 2.764 2.767 ( 1.007 -0.580 0.000) 1.162 2.767 ( 1.007 0.580 0.000) 1.162 2.807 ( -1.086 -1.637 0.000) 1.964 2.807 ( -1.086 1.637 0.000) 1.964 2.855 ( 0.901 -0.831 0.000) 1.226 2.855 ( 0.901 0.831 0.000) 1.226 2.900 ( 0.324 -1.487 0.000) 1.522 2.900 ( 0.324 1.487 0.000) 1.522 2.933 ( 1.686 -1.939 0.000) 2.570 2.933 ( 1.686 1.939 0.000) 2.570 2.938 ( 0.622 -3.154 0.000) 3.215 2.938 ( 0.622 3.154 0.000) 3.215 3.004 ( -1.342 -0.815 0.000) 1.570 3.004 ( -1.342 0.815 0.000) 1.570 3.027 ( -0.986 -1.172 0.000) 1.532 3.027 ( -0.986 1.172 0.000) 1.532 3.032 ( 0.168 -0.291 0.000) 0.336 3.032 ( 0.168 0.291 0.000) 0.336 3.061 ( -0.977 -0.140 0.000) 0.987 3.061 ( -0.977 0.140 0.000) 0.987 3.068 ( 1.280 -0.217 0.000) 1.298 3.068 ( 1.280 0.217 0.000) 1.298 3.087 ( -0.260 -0.334 0.000) 0.423 3.087 ( -0.260 0.334 0.000) 0.423 3.112 ( -0.010 -1.355 0.000) 1.355 3.112 ( -0.010 1.355 0.000) 1.355 3.126 ( 0.247 -1.861 0.000) 1.878 3.126 ( 0.247 1.861 0.000) 1.878 3.177 ( -0.201 -2.385 0.000) 2.394 3.177 ( -0.201 2.385 0.000) 2.394 3.241 ( -0.784 -0.589 0.000) 0.981 3.241 ( -0.784 0.589 0.000) 0.981 3.245 ( 1.002 -1.045 0.000) 1.448 3.245 ( 1.002 1.045 0.000) 1.448 3.290 ( -2.023 -0.472 0.000) 2.077 3.290 ( -2.023 0.472 0.000) 2.077 3.356 ( 0.657 -0.200 0.000) 0.687 3.356 ( 0.657 0.200 0.000) 0.687 3.377 ( -0.159 -1.279 0.000) 1.289 3.377 ( -0.159 1.279 0.000) 1.289 3.679 ( 2.111 -9.094 0.000) 9.336 3.679 ( 2.111 9.094 0.000) 9.336 3.754 ( -1.239 -5.579 0.000) 5.715 3.754 ( -1.239 5.579 0.000) 5.715 3.954 ( 5.354 -7.895 0.000) 9.540 3.954 ( 5.354 7.895 0.000) 9.540 4.152 ( -1.638 -14.269 0.000) 14.363 4.152 ( -1.638 14.269 0.000) 14.363 4.726 ( 2.032 -3.830 0.000) 4.335 4.726 ( 2.032 3.830 0.000) 4.335 4.923 ( -5.518 -13.684 0.000) 14.754 4.923 ( -5.518 13.684 0.000) 14.754 5.783 ( 1.943 -0.473 0.000) 2.000 5.783 ( 1.943 0.473 0.000) 2.000 5.857 ( -1.679 -5.499 0.000) 5.750 5.857 ( -1.679 5.499 0.000) 5.750 5.929 ( 1.350 -5.957 0.000) 6.108 5.929 ( 1.350 5.957 0.000) 6.108 6.016 ( -2.895 -1.431 0.000) 3.229 6.016 ( -2.895 1.431 0.000) 3.229 6.042 ( 0.307 -0.478 0.000) 0.568 6.042 ( 0.307 0.478 0.000) 0.568 6.052 ( -0.027 -0.195 0.000) 0.196 6.052 ( -0.027 0.195 0.000) 0.196 6.077 ( 0.042 -0.525 0.000) 0.527 6.077 ( 0.042 0.525 0.000) 0.527 6.087 ( -0.409 -0.349 0.000) 0.538 6.087 ( -0.409 0.349 0.000) 0.538 6.253 ( 5.928 -10.335 0.000) 11.915 6.253 ( 5.928 10.335 0.000) 11.915 6.385 ( -0.203 -4.646 0.000) 4.651 6.385 ( -0.203 4.646 0.000) 4.651 6.724 ( -1.787 -6.216 0.000) 6.468 6.724 ( -1.787 6.216 0.000) 6.468 6.751 ( -3.913 -1.208 0.000) 4.095 6.751 ( -3.913 1.208 0.000) 4.095 7.087 ( 3.688 -2.765 0.000) 4.610 7.087 ( 3.688 2.765 0.000) 4.610 7.150 ( 1.181 -2.563 0.000) 2.822 7.150 ( 1.181 2.563 0.000) 2.822 7.278 ( -0.743 -2.817 0.000) 2.913 7.278 ( -0.743 2.817 0.000) 2.913 7.294 ( -0.543 -1.065 0.000) 1.195 7.294 ( -0.543 1.065 0.000) 1.195 7.350 ( 0.646 -2.314 0.000) 2.403 7.350 ( 0.646 2.314 0.000) 2.403 7.389 ( -0.981 -2.324 0.000) 2.522 7.389 ( -0.981 2.324 0.000) 2.522 7.408 ( 0.296 -1.664 0.000) 1.690 7.408 ( 0.296 1.664 0.000) 1.690 7.443 ( -0.916 -0.264 0.000) 0.953 7.443 ( -0.916 0.264 0.000) 0.953 7.983 ( 0.353 -0.797 0.000) 0.872 7.983 ( 0.353 0.797 0.000) 0.872 7.998 ( -0.268 -0.119 0.000) 0.293 7.998 ( -0.268 0.119 0.000) 0.293 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -4.387 -6.051 0.000) 7.474 0.663 ( 4.387 -6.051 0.000) 7.474 0.663 ( -4.387 6.051 0.000) 7.474 0.663 ( 4.387 6.051 0.000) 7.474 0.734 ( -3.367 -3.658 0.000) 4.972 0.734 ( 3.367 -3.658 0.000) 4.972 0.734 ( -3.367 3.658 0.000) 4.972 0.734 ( 3.367 3.658 0.000) 4.972 0.788 ( -1.246 -3.130 0.000) 3.369 0.788 ( 1.246 -3.130 0.000) 3.369 0.788 ( -1.246 3.130 0.000) 3.369 0.788 ( 1.246 3.130 0.000) 3.369 0.835 ( -1.670 -1.980 0.000) 2.590 0.835 ( 1.670 -1.980 0.000) 2.590 0.835 ( -1.670 1.980 0.000) 2.590 0.835 ( 1.670 1.980 0.000) 2.590 0.904 ( -0.671 -3.102 0.000) 3.174 0.904 ( 0.671 -3.102 0.000) 3.174 0.904 ( -0.671 3.102 0.000) 3.174 0.904 ( 0.671 3.102 0.000) 3.174 0.930 ( -1.297 -2.486 0.000) 2.804 0.930 ( 1.297 -2.486 0.000) 2.804 0.930 ( -1.297 2.486 0.000) 2.804 0.930 ( 1.297 2.486 0.000) 2.804 1.014 ( -0.992 -1.810 0.000) 2.064 1.014 ( 0.992 -1.810 0.000) 2.064 1.014 ( -0.992 1.810 0.000) 2.064 1.014 ( 0.992 1.810 0.000) 2.064 1.047 ( -0.284 -3.080 0.000) 3.093 1.047 ( 0.284 -3.080 0.000) 3.093 1.047 ( -0.284 3.080 0.000) 3.093 1.047 ( 0.284 3.080 0.000) 3.093 1.078 ( -0.905 -0.416 0.000) 0.996 1.078 ( -0.905 0.416 0.000) 0.996 1.078 ( 0.905 -0.416 0.000) 0.996 1.078 ( 0.905 0.416 0.000) 0.996 1.171 ( -1.142 -1.471 0.000) 1.862 1.171 ( 1.142 -1.471 0.000) 1.862 1.171 ( -1.142 1.471 0.000) 1.862 1.171 ( 1.142 1.471 0.000) 1.862 1.246 ( -3.257 -1.538 0.000) 3.602 1.246 ( -3.257 1.538 0.000) 3.602 1.246 ( 3.257 -1.538 0.000) 3.602 1.246 ( 3.257 1.538 0.000) 3.602 1.281 ( -0.948 -2.364 0.000) 2.547 1.281 ( 0.948 -2.364 0.000) 2.547 1.281 ( -0.948 2.364 0.000) 2.547 1.281 ( 0.948 2.364 0.000) 2.547 1.354 ( -0.816 -0.489 0.000) 0.951 1.354 ( 0.816 -0.489 0.000) 0.951 1.354 ( -0.816 0.489 0.000) 0.951 1.354 ( 0.816 0.489 0.000) 0.951 1.395 ( -0.002 -3.034 0.000) 3.034 1.395 ( 0.002 -3.034 0.000) 3.034 1.395 ( -0.002 3.034 0.000) 3.034 1.395 ( 0.002 3.034 0.000) 3.034 1.467 ( -0.362 -3.040 0.000) 3.062 1.467 ( 0.362 -3.040 0.000) 3.062 1.467 ( -0.362 3.040 0.000) 3.062 1.467 ( 0.362 3.040 0.000) 3.062 1.479 ( -1.996 -1.457 0.000) 2.472 1.479 ( 1.996 -1.457 0.000) 2.472 1.479 ( -1.996 1.457 0.000) 2.472 1.479 ( 1.996 1.457 0.000) 2.472 1.555 ( -0.733 -2.516 0.000) 2.621 1.555 ( 0.733 -2.516 0.000) 2.621 1.555 ( -0.733 2.516 0.000) 2.621 1.555 ( 0.733 2.516 0.000) 2.621 1.599 ( -0.266 -2.254 0.000) 2.270 1.599 ( 0.266 -2.254 0.000) 2.270 1.599 ( -0.266 2.254 0.000) 2.270 1.599 ( 0.266 2.254 0.000) 2.270 1.646 ( -0.855 -1.175 0.000) 1.453 1.646 ( 0.855 -1.175 0.000) 1.453 1.646 ( -0.855 1.175 0.000) 1.453 1.646 ( 0.855 1.175 0.000) 1.453 1.715 ( -0.764 -2.432 0.000) 2.549 1.715 ( 0.764 -2.432 0.000) 2.549 1.715 ( -0.764 2.432 0.000) 2.549 1.715 ( 0.764 2.432 0.000) 2.549 1.749 ( -1.339 -1.245 0.000) 1.828 1.749 ( 1.339 -1.245 0.000) 1.828 1.749 ( -1.339 1.245 0.000) 1.828 1.749 ( 1.339 1.245 0.000) 1.828 1.786 ( -0.117 -2.061 0.000) 2.064 1.786 ( 0.117 -2.061 0.000) 2.064 1.786 ( -0.117 2.061 0.000) 2.064 1.786 ( 0.117 2.061 0.000) 2.064 1.813 ( -2.601 -1.752 0.000) 3.136 1.813 ( 2.601 -1.752 0.000) 3.136 1.813 ( -2.601 1.752 0.000) 3.136 1.813 ( 2.601 1.752 0.000) 3.136 1.910 ( -0.070 -3.393 0.000) 3.394 1.910 ( 0.070 -3.393 0.000) 3.394 1.910 ( -0.070 3.393 0.000) 3.394 1.910 ( 0.070 3.393 0.000) 3.394 1.994 ( -0.341 -1.158 0.000) 1.207 1.994 ( 0.341 -1.158 0.000) 1.207 1.994 ( -0.341 1.158 0.000) 1.207 1.994 ( 0.341 1.158 0.000) 1.207 2.065 ( -0.065 -4.363 0.000) 4.363 2.065 ( 0.065 -4.363 0.000) 4.363 2.065 ( -0.065 4.363 0.000) 4.363 2.065 ( 0.065 4.363 0.000) 4.363 2.091 ( -3.807 -0.526 0.000) 3.843 2.091 ( -3.807 0.526 0.000) 3.843 2.091 ( 3.807 -0.526 0.000) 3.843 2.091 ( 3.807 0.526 0.000) 3.843 2.295 ( -7.035 -6.598 0.000) 9.645 2.295 ( 7.035 -6.598 0.000) 9.645 2.295 ( -7.035 6.598 0.000) 9.645 2.295 ( 7.035 6.598 0.000) 9.645 2.645 ( -2.104 -0.410 0.000) 2.143 2.645 ( -2.104 0.410 0.000) 2.143 2.645 ( 2.104 -0.410 0.000) 2.143 2.645 ( 2.104 0.410 0.000) 2.143 2.732 ( -1.431 -0.474 0.000) 1.507 2.732 ( -1.431 0.474 0.000) 1.507 2.732 ( 1.431 -0.474 0.000) 1.507 2.732 ( 1.431 0.474 0.000) 1.507 2.793 ( -0.899 -2.037 0.000) 2.226 2.793 ( 0.899 -2.037 0.000) 2.226 2.793 ( -0.899 2.037 0.000) 2.226 2.793 ( 0.899 2.037 0.000) 2.226 2.881 ( -1.705 -1.209 0.000) 2.090 2.881 ( 1.705 -1.209 0.000) 2.090 2.881 ( -1.705 1.209 0.000) 2.090 2.881 ( 1.705 1.209 0.000) 2.090 2.958 ( -0.942 -3.229 0.000) 3.363 2.958 ( 0.942 -3.229 0.000) 3.363 2.958 ( -0.942 3.229 0.000) 3.363 2.958 ( 0.942 3.229 0.000) 3.363 2.996 ( -2.056 -1.181 0.000) 2.371 2.996 ( 2.056 -1.181 0.000) 2.371 2.996 ( -2.056 1.181 0.000) 2.371 2.996 ( 2.056 1.181 0.000) 2.371 3.035 ( -0.697 -0.197 0.000) 0.724 3.035 ( -0.697 0.197 0.000) 0.724 3.035 ( 0.697 -0.197 0.000) 0.724 3.035 ( 0.697 0.197 0.000) 0.724 3.086 ( -0.273 -0.306 0.000) 0.410 3.086 ( 0.273 -0.306 0.000) 0.410 3.086 ( -0.273 0.306 0.000) 0.410 3.086 ( 0.273 0.306 0.000) 0.410 3.125 ( -0.552 -1.492 0.000) 1.591 3.125 ( 0.552 -1.492 0.000) 1.591 3.125 ( -0.552 1.492 0.000) 1.591 3.125 ( 0.552 1.492 0.000) 1.591 3.203 ( -2.641 -1.859 0.000) 3.230 3.203 ( 2.641 -1.859 0.000) 3.230 3.203 ( -2.641 1.859 0.000) 3.230 3.203 ( 2.641 1.859 0.000) 3.230 3.258 ( -0.840 -0.813 0.000) 1.169 3.258 ( 0.840 -0.813 0.000) 1.169 3.258 ( -0.840 0.813 0.000) 1.169 3.258 ( 0.840 0.813 0.000) 1.169 3.369 ( -0.631 -0.550 0.000) 0.837 3.369 ( 0.631 -0.550 0.000) 0.837 3.369 ( -0.631 0.550 0.000) 0.837 3.369 ( 0.631 0.550 0.000) 0.837 3.722 ( -2.011 -3.911 0.000) 4.397 3.722 ( 2.011 -3.911 0.000) 4.397 3.722 ( -2.011 3.911 0.000) 4.397 3.722 ( 2.011 3.911 0.000) 4.397 4.075 ( -6.062 -7.191 0.000) 9.406 4.075 ( 6.062 -7.191 0.000) 9.406 4.075 ( -6.062 7.191 0.000) 9.406 4.075 ( 6.062 7.191 0.000) 9.406 4.804 ( -5.841 -5.943 0.000) 8.333 4.804 ( 5.841 -5.943 0.000) 8.333 4.804 ( -5.841 5.943 0.000) 8.333 4.804 ( 5.841 5.943 0.000) 8.333 5.821 ( -1.877 -3.455 0.000) 3.932 5.821 ( 1.877 -3.455 0.000) 3.932 5.821 ( -1.877 3.455 0.000) 3.932 5.821 ( 1.877 3.455 0.000) 3.932 5.966 ( -2.297 -2.340 0.000) 3.279 5.966 ( 2.297 -2.340 0.000) 3.279 5.966 ( -2.297 2.340 0.000) 3.279 5.966 ( 2.297 2.340 0.000) 3.279 6.049 ( -0.288 -0.478 0.000) 0.558 6.049 ( 0.288 -0.478 0.000) 0.558 6.049 ( -0.288 0.478 0.000) 0.558 6.049 ( 0.288 0.478 0.000) 0.558 6.079 ( -0.264 -0.497 0.000) 0.563 6.079 ( 0.264 -0.497 0.000) 0.563 6.079 ( -0.264 0.497 0.000) 0.563 6.079 ( 0.264 0.497 0.000) 0.563 6.353 ( -3.628 -7.586 0.000) 8.409 6.353 ( 3.628 -7.586 0.000) 8.409 6.353 ( -3.628 7.586 0.000) 8.409 6.353 ( 3.628 7.586 0.000) 8.409 6.702 ( -0.394 -3.734 0.000) 3.755 6.702 ( 0.394 -3.734 0.000) 3.755 6.702 ( -0.394 3.734 0.000) 3.755 6.702 ( 0.394 3.734 0.000) 3.755 7.147 ( -1.921 -1.769 0.000) 2.612 7.147 ( 1.921 -1.769 0.000) 2.612 7.147 ( -1.921 1.769 0.000) 2.612 7.147 ( 1.921 1.769 0.000) 2.612 7.278 ( -0.822 -1.458 0.000) 1.673 7.278 ( 0.822 -1.458 0.000) 1.673 7.278 ( -0.822 1.458 0.000) 1.673 7.278 ( 0.822 1.458 0.000) 1.673 7.367 ( -1.104 -1.199 0.000) 1.630 7.367 ( 1.104 -1.199 0.000) 1.630 7.367 ( -1.104 1.199 0.000) 1.630 7.367 ( 1.104 1.199 0.000) 1.630 7.422 ( -1.095 -1.186 0.000) 1.614 7.422 ( 1.095 -1.186 0.000) 1.614 7.422 ( -1.095 1.186 0.000) 1.614 7.422 ( 1.095 1.186 0.000) 1.614 7.991 ( -0.430 -0.431 0.000) 0.609 7.991 ( 0.430 -0.431 0.000) 0.609 7.991 ( -0.430 0.431 0.000) 0.609 7.991 ( 0.430 0.431 0.000) 0.609 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 7.224 7.224 7.224) 12.513 0.483 ( 7.224 7.224 7.224) 12.513 0.701 ( -0.498 -0.498 -0.498) 0.862 0.721 ( 0.292 0.292 0.292) 0.507 0.721 ( 0.292 0.292 0.292) 0.507 0.742 ( 0.324 0.324 0.324) 0.562 0.742 ( 0.324 0.324 0.324) 0.562 0.754 ( 0.343 0.343 0.343) 0.595 0.769 ( 4.100 4.100 4.100) 7.101 0.794 ( -0.682 -0.682 -0.682) 1.181 0.794 ( -0.682 -0.682 -0.682) 1.181 0.813 ( -0.155 -0.155 -0.155) 0.269 0.821 ( 0.056 0.056 0.056) 0.096 0.821 ( 0.056 0.056 0.056) 0.096 0.835 ( 1.991 1.991 1.991) 3.449 0.882 ( -0.143 -0.143 -0.143) 0.249 0.882 ( -0.143 -0.143 -0.143) 0.249 0.901 ( -0.903 -0.903 -0.903) 1.564 0.908 ( -0.092 -0.092 -0.092) 0.160 0.908 ( -0.092 -0.092 -0.092) 0.160 0.956 ( 0.181 0.181 0.181) 0.313 0.960 ( -0.834 -0.834 -0.834) 1.445 0.960 ( -0.834 -0.834 -0.834) 1.445 0.974 ( 0.906 0.906 0.906) 1.569 0.990 ( -0.430 -0.430 -0.430) 0.744 0.990 ( -0.430 -0.430 -0.430) 0.744 1.006 ( -1.023 -1.023 -1.023) 1.772 1.025 ( -1.821 -1.821 -1.821) 3.154 1.025 ( -1.821 -1.821 -1.821) 3.154 1.057 ( -1.072 -1.072 -1.072) 1.857 1.067 ( -1.501 -1.501 -1.501) 2.600 1.067 ( -1.501 -1.501 -1.501) 2.600 1.103 ( -2.397 -2.397 -2.397) 4.153 1.103 ( -2.397 -2.397 -2.397) 4.153 1.115 ( 2.079 2.079 2.079) 3.602 1.138 ( -1.399 -1.399 -1.399) 2.423 1.138 ( -1.399 -1.399 -1.399) 2.423 1.139 ( 0.646 0.646 0.646) 1.119 1.154 ( -0.773 -0.773 -0.773) 1.340 1.181 ( -0.565 -0.565 -0.565) 0.979 1.181 ( -0.565 -0.565 -0.565) 0.979 1.192 ( -0.891 -0.891 -0.891) 1.544 1.224 ( 0.164 0.164 0.164) 0.284 1.253 ( 0.500 0.500 0.500) 0.866 1.253 ( 0.500 0.500 0.500) 0.866 1.300 ( 0.862 0.862 0.862) 1.493 1.300 ( 0.862 0.862 0.862) 1.493 1.315 ( 0.859 0.859 0.859) 1.487 1.324 ( 0.062 0.062 0.062) 0.107 1.333 ( 0.431 0.431 0.431) 0.747 1.333 ( 0.431 0.431 0.431) 0.747 1.368 ( 0.503 0.503 0.503) 0.871 1.368 ( 0.503 0.503 0.503) 0.871 1.401 ( 1.704 1.704 1.704) 2.951 1.402 ( 0.963 0.963 0.963) 1.669 1.402 ( 0.963 0.963 0.963) 1.669 1.432 ( 0.259 0.259 0.259) 0.448 1.433 ( 0.631 0.631 0.631) 1.093 1.433 ( 0.631 0.631 0.631) 1.093 1.486 ( 1.020 1.020 1.020) 1.766 1.486 ( 1.020 1.020 1.020) 1.766 1.491 ( 1.345 1.345 1.345) 2.330 1.507 ( -0.567 -0.567 -0.567) 0.982 1.507 ( -0.567 -0.567 -0.567) 0.982 1.527 ( 0.056 0.056 0.056) 0.096 1.549 ( -1.692 -1.692 -1.692) 2.931 1.568 ( 0.658 0.658 0.658) 1.139 1.568 ( 0.658 0.658 0.658) 1.139 1.596 ( 0.959 0.959 0.959) 1.661 1.597 ( 1.038 1.038 1.038) 1.798 1.597 ( 1.038 1.038 1.038) 1.798 1.614 ( 0.249 0.249 0.249) 0.431 1.619 ( -1.101 -1.101 -1.101) 1.906 1.619 ( -1.101 -1.101 -1.101) 1.906 1.655 ( -0.924 -0.924 -0.924) 1.600 1.668 ( 0.183 0.183 0.183) 0.317 1.668 ( 0.183 0.183 0.183) 0.317 1.721 ( -0.598 -0.598 -0.598) 1.036 1.721 ( -0.598 -0.598 -0.598) 1.036 1.727 ( -0.836 -0.836 -0.836) 1.448 1.734 ( 0.663 0.663 0.663) 1.148 1.734 ( 0.663 0.663 0.663) 1.148 1.757 ( 0.113 0.113 0.113) 0.195 1.773 ( 0.200 0.200 0.200) 0.347 1.773 ( 0.200 0.200 0.200) 0.347 1.774 ( -0.531 -0.531 -0.531) 0.920 1.784 ( 0.199 0.199 0.199) 0.345 1.784 ( 0.199 0.199 0.199) 0.345 1.818 ( 0.596 0.596 0.596) 1.033 1.835 ( -0.178 -0.178 -0.178) 0.309 1.835 ( -0.178 -0.178 -0.178) 0.309 1.876 ( 0.372 0.372 0.372) 0.644 1.891 ( 0.741 0.741 0.741) 1.283 1.891 ( 0.741 0.741 0.741) 1.283 1.944 ( -0.860 -0.860 -0.860) 1.490 1.956 ( 0.844 0.844 0.844) 1.461 1.956 ( 0.844 0.844 0.844) 1.461 1.976 ( -0.679 -0.679 -0.679) 1.177 1.990 ( 0.147 0.147 0.147) 0.254 1.990 ( 0.147 0.147 0.147) 0.254 2.001 ( 0.601 0.601 0.601) 1.040 2.006 ( 0.626 0.626 0.626) 1.084 2.006 ( 0.626 0.626 0.626) 1.084 2.073 ( 0.305 0.305 0.305) 0.528 2.073 ( 0.305 0.305 0.305) 0.528 2.108 ( 4.101 4.101 4.101) 7.104 2.149 ( -2.538 -2.538 -2.538) 4.395 2.164 ( -2.552 -2.552 -2.552) 4.421 2.164 ( -2.552 -2.552 -2.552) 4.421 2.371 ( -1.754 -1.754 -1.754) 3.038 2.371 ( -1.754 -1.754 -1.754) 3.038 2.490 ( -1.660 -1.660 -1.660) 2.876 2.544 ( -3.417 -3.417 -3.417) 5.919 2.649 ( 0.877 0.877 0.877) 1.518 2.665 ( -1.993 -1.993 -1.993) 3.452 2.665 ( -1.993 -1.993 -1.993) 3.452 2.718 ( 0.658 0.658 0.658) 1.140 2.718 ( 0.658 0.658 0.658) 1.140 2.747 ( 1.345 1.345 1.345) 2.330 2.747 ( 1.345 1.345 1.345) 2.330 2.776 ( -0.850 -0.850 -0.850) 1.473 2.801 ( 0.240 0.240 0.240) 0.416 2.801 ( 0.240 0.240 0.240) 0.416 2.823 ( 0.040 0.040 0.040) 0.069 2.823 ( 0.040 0.040 0.040) 0.069 2.858 ( -1.130 -1.130 -1.130) 1.957 2.878 ( -0.323 -0.323 -0.323) 0.560 2.878 ( -0.323 -0.323 -0.323) 0.560 2.915 ( 2.455 2.455 2.455) 4.252 2.942 ( -0.243 -0.243 -0.243) 0.421 2.955 ( -0.312 -0.312 -0.312) 0.541 2.955 ( -0.312 -0.312 -0.312) 0.541 3.011 ( 0.263 0.263 0.263) 0.455 3.011 ( 0.263 0.263 0.263) 0.455 3.022 ( -0.613 -0.613 -0.613) 1.061 3.037 ( -0.423 -0.423 -0.423) 0.733 3.037 ( -0.423 -0.423 -0.423) 0.733 3.050 ( -0.632 -0.632 -0.632) 1.095 3.050 ( -0.632 -0.632 -0.632) 1.095 3.056 ( -0.290 -0.290 -0.290) 0.502 3.077 ( 0.168 0.168 0.168) 0.291 3.084 ( 0.342 0.342 0.342) 0.593 3.084 ( 0.342 0.342 0.342) 0.593 3.093 ( 0.325 0.325 0.325) 0.562 3.093 ( 0.325 0.325 0.325) 0.562 3.104 ( 0.095 0.095 0.095) 0.164 3.104 ( 0.095 0.095 0.095) 0.164 3.128 ( 0.690 0.690 0.690) 1.196 3.156 ( 0.166 0.166 0.166) 0.288 3.224 ( 0.508 0.508 0.508) 0.880 3.224 ( 0.508 0.508 0.508) 0.880 3.230 ( -0.042 -0.042 -0.042) 0.072 3.256 ( -0.243 -0.243 -0.243) 0.421 3.284 ( -0.879 -0.879 -0.879) 1.522 3.285 ( -1.234 -1.234 -1.234) 2.138 3.285 ( -1.234 -1.234 -1.234) 2.138 3.351 ( 0.491 0.491 0.491) 0.850 3.351 ( 0.491 0.491 0.491) 0.850 3.361 ( 0.105 0.105 0.105) 0.182 3.392 ( -0.554 -0.554 -0.554) 0.960 3.543 ( 2.927 2.927 2.927) 5.070 3.686 ( 1.127 1.127 1.127) 1.952 3.798 ( -3.966 -3.966 -3.966) 6.869 3.798 ( -3.966 -3.966 -3.966) 6.869 3.924 ( 6.987 6.987 6.987) 12.102 3.924 ( 6.987 6.987 6.987) 12.102 4.094 ( 1.123 1.123 1.123) 1.946 4.365 ( -3.537 -3.537 -3.537) 6.126 4.689 ( 2.453 2.453 2.453) 4.248 4.689 ( 2.453 2.453 2.453) 4.248 4.770 ( -2.550 -2.550 -2.550) 4.417 5.077 ( -8.967 -8.967 -8.967) 15.531 5.756 ( -0.183 -0.183 -0.183) 0.316 5.756 ( -0.183 -0.183 -0.183) 0.316 5.830 ( 0.678 0.678 0.678) 1.175 5.830 ( 0.678 0.678 0.678) 1.175 5.971 ( -1.298 -1.298 -1.298) 2.247 5.971 ( -1.298 -1.298 -1.298) 2.247 6.011 ( 2.601 2.601 2.601) 4.505 6.036 ( 0.960 0.960 0.960) 1.662 6.052 ( -0.058 -0.058 -0.058) 0.101 6.052 ( -0.058 -0.058 -0.058) 0.101 6.058 ( 0.841 0.841 0.841) 1.457 6.070 ( -0.011 -0.011 -0.011) 0.018 6.076 ( -0.008 -0.008 -0.008) 0.014 6.076 ( -0.008 -0.008 -0.008) 0.014 6.095 ( -0.041 -0.041 -0.041) 0.072 6.095 ( -0.041 -0.041 -0.041) 0.072 6.101 ( 3.129 3.129 3.129) 5.420 6.307 ( 3.911 3.911 3.911) 6.775 6.445 ( -1.227 -1.227 -1.227) 2.125 6.445 ( -1.227 -1.227 -1.227) 2.125 6.560 ( 0.614 0.614 0.614) 1.063 6.752 ( -1.392 -1.392 -1.392) 2.410 6.769 ( -3.433 -3.433 -3.433) 5.945 6.769 ( -3.433 -3.433 -3.433) 5.945 7.091 ( 2.554 2.554 2.554) 4.424 7.091 ( 2.554 2.554 2.554) 4.424 7.147 ( 0.608 0.608 0.608) 1.053 7.195 ( 0.608 0.608 0.608) 1.053 7.247 ( 0.593 0.593 0.593) 1.028 7.247 ( 0.593 0.593 0.593) 1.028 7.305 ( 0.132 0.132 0.132) 0.228 7.305 ( 0.132 0.132 0.132) 0.228 7.342 ( -1.724 -1.724 -1.724) 2.986 7.358 ( 0.890 0.890 0.890) 1.541 7.358 ( 0.890 0.890 0.890) 1.541 7.397 ( -1.786 -1.786 -1.786) 3.093 7.423 ( -0.668 -0.668 -0.668) 1.157 7.423 ( -0.668 -0.668 -0.668) 1.157 7.440 ( -0.337 -0.337 -0.337) 0.584 7.440 ( -0.337 -0.337 -0.337) 0.584 7.973 ( 0.540 0.540 0.540) 0.935 7.996 ( -0.118 -0.118 -0.118) 0.204 7.996 ( -0.118 -0.118 -0.118) 0.204 7.996 ( -0.118 -0.118 -0.118) 0.204 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -5.593 3.829 4.624) 8.205 0.608 ( 5.593 3.829 4.624) 8.205 0.644 ( -6.130 5.120 4.590) 9.212 0.644 ( 6.130 5.120 4.590) 9.212 0.736 ( -1.557 -1.246 -0.242) 2.009 0.736 ( 1.557 -1.246 -0.242) 2.009 0.773 ( -0.305 -0.486 -0.452) 0.730 0.773 ( 0.305 -0.486 -0.452) 0.730 0.790 ( -1.283 1.052 1.307) 2.112 0.790 ( 1.283 1.052 1.307) 2.112 0.801 ( -1.314 1.240 -1.410) 2.292 0.801 ( 1.314 1.240 -1.410) 2.292 0.832 ( -1.271 -0.692 0.005) 1.448 0.832 ( 1.271 -0.692 0.005) 1.448 0.864 ( -1.114 0.122 -2.707) 2.930 0.864 ( 1.114 0.122 -2.707) 2.930 0.880 ( -0.375 -0.975 1.325) 1.688 0.880 ( 0.375 -0.975 1.325) 1.688 0.921 ( -1.546 -0.911 -0.015) 1.794 0.921 ( 1.546 -0.911 -0.015) 1.794 0.938 ( -0.445 -1.358 -1.137) 1.826 0.938 ( 0.445 -1.358 -1.137) 1.826 0.966 ( -0.889 0.393 -0.057) 0.974 0.966 ( 0.889 0.393 -0.057) 0.974 0.985 ( -0.455 -0.635 -0.671) 1.029 0.985 ( 0.455 -0.635 -0.671) 1.029 1.014 ( -1.407 0.432 0.360) 1.515 1.014 ( 1.407 0.432 0.360) 1.515 1.034 ( -1.979 -1.293 -0.693) 2.463 1.034 ( 1.979 -1.293 -0.693) 2.463 1.057 ( -1.512 -0.773 -1.264) 2.117 1.057 ( 1.512 -0.773 -1.264) 2.117 1.072 ( -2.298 -1.384 -3.020) 4.040 1.072 ( 2.298 -1.384 -3.020) 4.040 1.095 ( -0.861 -3.378 -0.952) 3.614 1.095 ( 0.861 -3.378 -0.952) 3.614 1.140 ( -1.069 -1.075 -1.714) 2.288 1.140 ( 1.069 -1.075 -1.714) 2.288 1.173 ( -0.597 -1.486 -0.904) 1.839 1.173 ( 0.597 -1.486 -0.904) 1.839 1.187 ( -1.311 1.667 0.323) 2.145 1.187 ( 1.311 1.667 0.323) 2.145 1.255 ( -2.979 2.524 2.865) 4.843 1.255 ( 2.979 2.524 2.865) 4.843 1.277 ( -1.217 -1.761 -1.025) 2.374 1.277 ( 1.217 -1.761 -1.025) 2.374 1.315 ( -0.736 -0.336 1.229) 1.471 1.315 ( 0.736 -0.336 1.229) 1.471 1.346 ( -2.276 1.725 1.096) 3.059 1.346 ( 2.276 1.725 1.096) 3.059 1.359 ( -2.586 0.327 2.020) 3.298 1.359 ( 2.586 0.327 2.020) 3.298 1.397 ( -3.133 1.571 0.260) 3.514 1.397 ( 3.133 1.571 0.260) 3.514 1.414 ( -1.283 -0.091 0.202) 1.302 1.414 ( 1.283 -0.091 0.202) 1.302 1.426 ( -2.190 -0.083 -0.714) 2.305 1.426 ( 2.190 -0.083 -0.714) 2.305 1.459 ( -0.768 0.953 -0.150) 1.234 1.459 ( 0.768 0.953 -0.150) 1.234 1.474 ( -0.926 -0.254 -0.556) 1.110 1.474 ( 0.926 -0.254 -0.556) 1.110 1.502 ( -1.339 1.810 0.376) 2.283 1.502 ( 1.339 1.810 0.376) 2.283 1.528 ( -0.680 -0.979 0.166) 1.204 1.528 ( 0.680 -0.979 0.166) 1.204 1.574 ( -1.964 -2.452 -1.327) 3.410 1.574 ( 1.964 -2.452 -1.327) 3.410 1.600 ( -0.812 -0.110 0.086) 0.824 1.600 ( 0.812 -0.110 0.086) 0.824 1.605 ( -0.890 0.514 -0.449) 1.121 1.605 ( 0.890 0.514 -0.449) 1.121 1.656 ( -1.637 1.631 0.624) 2.393 1.656 ( 1.637 1.631 0.624) 2.393 1.662 ( -1.690 -1.605 1.867) 2.987 1.662 ( 1.690 -1.605 1.867) 2.987 1.687 ( -0.350 1.515 -0.070) 1.557 1.687 ( 0.350 1.515 -0.070) 1.557 1.717 ( -1.647 -0.351 0.008) 1.684 1.717 ( 1.647 -0.351 0.008) 1.684 1.744 ( -1.545 0.779 1.226) 2.120 1.744 ( 1.545 0.779 1.226) 2.120 1.751 ( -1.241 0.120 -1.310) 1.808 1.751 ( 1.241 0.120 -1.310) 1.808 1.780 ( -1.264 2.037 1.128) 2.650 1.780 ( 1.264 2.037 1.128) 2.650 1.799 ( -1.462 1.227 0.441) 1.959 1.799 ( 1.462 1.227 0.441) 1.959 1.813 ( -2.213 0.677 0.425) 2.353 1.813 ( 2.213 0.677 0.425) 2.353 1.851 ( -2.155 1.987 0.396) 2.958 1.851 ( 2.155 1.987 0.396) 2.958 1.894 ( -2.006 -2.027 2.161) 3.578 1.894 ( 2.006 -2.027 2.161) 3.578 1.945 ( -2.376 0.864 -0.476) 2.573 1.945 ( 2.376 0.864 -0.476) 2.573 1.966 ( -0.686 1.130 0.561) 1.436 1.966 ( 0.686 1.130 0.561) 1.436 1.991 ( -0.223 -0.777 1.653) 1.839 1.991 ( 0.223 -0.777 1.653) 1.839 2.025 ( -1.256 0.107 0.444) 1.336 2.025 ( 1.256 0.107 0.444) 1.336 2.066 ( -1.142 -0.663 -2.274) 2.629 2.066 ( 1.142 -0.663 -2.274) 2.629 2.084 ( -4.036 -1.420 -2.282) 4.849 2.084 ( 4.036 -1.420 -2.282) 4.849 2.126 ( -0.678 -3.315 -2.472) 4.191 2.126 ( 0.678 -3.315 -2.472) 4.191 2.228 ( -7.455 3.325 3.188) 8.764 2.228 ( 7.455 3.325 3.188) 8.764 2.433 ( -4.650 -3.184 -2.050) 5.997 2.433 ( 4.650 -3.184 -2.050) 5.997 2.565 ( -5.119 -2.294 -3.724) 6.733 2.565 ( 5.119 -2.294 -3.724) 6.733 2.652 ( -0.370 -2.492 -2.112) 3.288 2.652 ( 0.370 -2.492 -2.112) 3.288 2.726 ( -0.267 2.052 1.643) 2.642 2.726 ( 0.267 2.052 1.643) 2.642 2.760 ( -0.876 0.172 1.587) 1.820 2.760 ( 0.876 0.172 1.587) 1.820 2.794 ( -0.925 1.362 1.353) 2.131 2.794 ( 0.925 1.362 1.353) 2.131 2.817 ( -1.278 -0.383 -0.598) 1.462 2.817 ( 1.278 -0.383 -0.598) 1.462 2.832 ( -1.899 1.450 -0.400) 2.422 2.832 ( 1.899 1.450 -0.400) 2.422 2.883 ( -0.988 -1.944 -0.414) 2.220 2.883 ( 0.988 -1.944 -0.414) 2.220 2.932 ( -0.411 0.367 0.602) 0.816 2.932 ( 0.411 0.367 0.602) 0.816 2.967 ( -1.696 1.606 0.665) 2.429 2.967 ( 1.696 1.606 0.665) 2.429 2.999 ( -1.044 -0.483 -0.649) 1.321 2.999 ( 1.044 -0.483 -0.649) 1.321 3.023 ( -0.419 -0.353 -0.324) 0.636 3.023 ( 0.419 -0.353 -0.324) 0.636 3.036 ( -0.189 -0.370 -0.681) 0.798 3.036 ( 0.189 -0.370 -0.681) 0.798 3.047 ( -0.505 -0.845 0.104) 0.990 3.047 ( 0.505 -0.845 0.104) 0.990 3.083 ( -0.184 0.894 0.949) 1.317 3.083 ( 0.184 0.894 0.949) 1.317 3.093 ( -0.171 0.443 0.075) 0.481 3.093 ( 0.171 0.443 0.075) 0.481 3.102 ( -0.154 -0.307 0.294) 0.452 3.102 ( 0.154 -0.307 0.294) 0.452 3.127 ( -1.395 -0.229 -0.705) 1.580 3.127 ( 1.395 -0.229 -0.705) 1.580 3.185 ( -2.869 1.070 0.573) 3.115 3.185 ( 2.869 1.070 0.573) 3.115 3.236 ( -0.324 -0.026 0.638) 0.717 3.236 ( 0.324 -0.026 0.638) 0.717 3.255 ( -0.814 0.292 -0.029) 0.865 3.255 ( 0.814 0.292 -0.029) 0.865 3.277 ( -0.145 -1.202 -0.870) 1.491 3.277 ( 0.145 -1.202 -0.870) 1.491 3.357 ( -0.371 0.104 -0.006) 0.385 3.357 ( 0.371 0.104 -0.006) 0.385 3.374 ( -1.205 -0.376 -0.339) 1.307 3.374 ( 1.205 -0.376 -0.339) 1.307 3.644 ( -6.517 -1.006 -0.684) 6.630 3.644 ( 6.517 -1.006 -0.684) 6.630 3.741 ( -2.382 -3.317 -4.076) 5.770 3.741 ( 2.382 -3.317 -4.076) 5.770 4.023 ( -3.510 7.459 8.110) 11.564 4.023 ( 3.510 7.459 8.110) 11.564 4.197 ( -11.478 2.383 2.106) 11.911 4.197 ( 11.478 2.383 2.106) 11.911 4.714 ( -2.263 -0.365 -0.335) 2.316 4.714 ( 2.263 -0.365 -0.335) 2.316 4.867 ( -11.462 -5.315 -5.387) 13.735 4.867 ( 11.462 -5.315 -5.387) 13.735 5.759 ( -0.033 -0.665 -0.057) 0.668 5.759 ( 0.033 -0.665 -0.057) 0.668 5.834 ( -0.747 -3.015 -3.473) 4.660 5.834 ( 0.747 -3.015 -3.473) 4.660 5.959 ( -0.750 3.435 3.421) 4.905 5.959 ( 0.750 3.435 3.421) 4.905 6.037 ( -0.862 0.515 0.184) 1.021 6.037 ( 0.862 0.515 0.184) 1.021 6.048 ( -0.422 0.147 0.202) 0.491 6.048 ( 0.422 0.147 0.202) 0.491 6.063 ( -0.393 0.297 0.134) 0.511 6.063 ( 0.393 0.297 0.134) 0.511 6.074 ( -0.271 -0.099 0.083) 0.301 6.074 ( 0.271 -0.099 0.083) 0.301 6.091 ( -0.102 0.286 -0.485) 0.572 6.091 ( 0.102 0.286 -0.485) 0.572 6.259 ( -9.236 2.977 5.343) 11.078 6.259 ( 9.236 2.977 5.343) 11.078 6.426 ( -2.865 1.851 -0.464) 3.442 6.426 ( 2.865 1.851 -0.464) 3.442 6.656 ( -6.575 -3.984 -2.190) 7.993 6.656 ( 6.575 -3.984 -2.190) 7.993 6.733 ( -0.378 -2.922 -3.832) 4.834 6.733 ( 0.378 -2.922 -3.832) 4.834 7.128 ( -1.437 3.273 3.177) 4.783 7.128 ( 1.437 3.273 3.177) 4.783 7.168 ( -2.451 1.627 1.678) 3.386 7.168 ( 2.451 1.627 1.678) 3.386 7.267 ( -1.694 -0.642 -0.328) 1.841 7.267 ( 1.694 -0.642 -0.328) 1.841 7.301 ( -0.551 0.232 -0.066) 0.602 7.301 ( 0.551 0.232 -0.066) 0.602 7.341 ( -2.249 -0.839 -0.824) 2.538 7.341 ( 2.249 -0.839 -0.824) 2.538 7.376 ( -0.677 -1.325 -1.399) 2.042 7.376 ( 0.677 -1.325 -1.399) 2.042 7.412 ( -0.437 0.475 0.556) 0.852 7.412 ( 0.437 0.475 0.556) 0.852 7.437 ( -0.039 -0.508 -0.513) 0.723 7.437 ( 0.039 -0.508 -0.513) 0.723 7.985 ( -0.642 0.253 0.254) 0.735 7.985 ( 0.642 0.253 0.254) 0.735 7.996 ( -0.001 -0.182 -0.182) 0.258 7.996 ( 0.001 -0.182 -0.182) 0.258 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -2.793 -3.596 1.740) 4.874 0.686 ( 2.382 -3.521 1.740) 4.594 0.686 ( -2.382 3.521 1.740) 4.594 0.686 ( 2.793 3.596 1.740) 4.874 0.743 ( -2.160 -2.933 0.732) 3.715 0.743 ( 0.242 -2.729 0.732) 2.836 0.743 ( -0.242 2.729 0.732) 2.836 0.743 ( 2.160 2.933 0.732) 3.715 0.803 ( -1.210 -1.814 1.609) 2.710 0.803 ( 0.896 -1.768 1.609) 2.553 0.803 ( -0.896 1.768 1.609) 2.553 0.803 ( 1.210 1.814 1.609) 2.710 0.835 ( -1.261 -0.418 0.260) 1.353 0.835 ( -1.201 0.372 0.260) 1.284 0.835 ( 1.201 -0.372 0.260) 1.284 0.835 ( 1.261 0.418 0.260) 1.353 0.892 ( -0.332 -2.112 -1.951) 2.894 0.892 ( 0.318 -2.111 -1.951) 2.892 0.892 ( -0.318 2.111 -1.951) 2.892 0.892 ( 0.332 2.112 -1.951) 2.894 0.945 ( -0.434 -1.349 0.588) 1.534 0.945 ( 0.129 -1.333 0.588) 1.463 0.945 ( -0.129 1.333 0.588) 1.463 0.945 ( 0.434 1.349 0.588) 1.534 0.996 ( -1.254 -1.844 -0.393) 2.265 0.996 ( 1.068 -1.815 -0.393) 2.142 0.996 ( -1.068 1.815 -0.393) 2.142 0.996 ( 1.254 1.844 -0.393) 2.265 1.028 ( -0.521 -1.676 -0.558) 1.842 1.028 ( 0.427 -1.669 -0.558) 1.811 1.028 ( -0.427 1.669 -0.558) 1.811 1.028 ( 0.521 1.676 -0.558) 1.842 1.074 ( -1.246 -0.805 -0.896) 1.733 1.074 ( -0.729 -0.626 -0.896) 1.314 1.074 ( 0.729 0.626 -0.896) 1.314 1.074 ( 1.246 0.805 -0.896) 1.733 1.141 ( -1.172 -1.145 -2.437) 2.937 1.141 ( -0.365 -1.001 -2.437) 2.659 1.141 ( 0.365 1.001 -2.437) 2.659 1.141 ( 1.172 1.145 -2.437) 2.937 1.227 ( -3.099 -2.395 -0.172) 3.920 1.227 ( 0.774 -1.867 -0.172) 2.028 1.227 ( -0.774 1.867 -0.172) 2.028 1.227 ( 3.099 2.395 -0.172) 3.920 1.306 ( -1.446 -1.256 1.318) 2.325 1.306 ( -0.353 -1.042 1.318) 1.717 1.306 ( 0.353 1.042 1.318) 1.717 1.306 ( 1.446 1.256 1.318) 2.325 1.378 ( -1.430 -1.355 0.236) 1.984 1.378 ( 1.119 -1.280 0.236) 1.717 1.378 ( -1.119 1.280 0.236) 1.717 1.378 ( 1.430 1.355 0.236) 1.984 1.395 ( -0.487 -1.514 -0.029) 1.590 1.395 ( -0.400 -1.507 -0.029) 1.560 1.395 ( 0.400 1.507 -0.029) 1.560 1.395 ( 0.487 1.514 -0.029) 1.590 1.445 ( -1.153 -1.993 -0.616) 2.384 1.445 ( 1.146 -1.992 -0.616) 2.380 1.445 ( -1.146 1.992 -0.616) 2.380 1.445 ( 1.153 1.993 -0.616) 2.384 1.486 ( -1.660 -1.422 0.059) 2.187 1.486 ( -0.365 -1.168 0.059) 1.225 1.486 ( 0.365 1.168 0.059) 1.225 1.486 ( 1.660 1.422 0.059) 2.187 1.539 ( -1.379 -0.846 -1.155) 1.988 1.539 ( 1.082 -0.730 -1.155) 1.743 1.539 ( -1.082 0.730 -1.155) 1.743 1.539 ( 1.379 0.846 -1.155) 1.988 1.604 ( -0.938 -0.566 -0.378) 1.160 1.604 ( -0.045 -0.318 -0.378) 0.497 1.604 ( 0.045 0.318 -0.378) 0.497 1.604 ( 0.938 0.566 -0.378) 1.160 1.665 ( -0.396 -1.217 1.810) 2.217 1.665 ( 0.035 -1.201 1.810) 2.173 1.665 ( -0.035 1.201 1.810) 2.173 1.665 ( 0.396 1.217 1.810) 2.217 1.713 ( -1.610 -0.944 0.449) 1.919 1.713 ( 0.693 -0.602 0.449) 1.022 1.713 ( -0.693 0.602 0.449) 1.022 1.713 ( 1.610 0.944 0.449) 1.919 1.753 ( -1.576 -0.851 1.169) 2.139 1.753 ( -0.225 -0.340 1.169) 1.238 1.753 ( 0.225 0.340 1.169) 1.238 1.753 ( 1.576 0.851 1.169) 2.139 1.802 ( -0.454 -1.432 0.755) 1.681 1.802 ( 0.426 -1.430 0.755) 1.672 1.802 ( -0.426 1.430 0.755) 1.672 1.802 ( 0.454 1.432 0.755) 1.681 1.841 ( -2.043 -2.092 2.327) 3.737 1.841 ( -0.101 -1.827 2.327) 2.961 1.841 ( 0.101 1.827 2.327) 2.961 1.841 ( 2.043 2.092 2.327) 3.737 1.915 ( -1.618 -3.367 0.257) 3.745 1.915 ( 1.595 -3.364 0.257) 3.732 1.915 ( -1.595 3.364 0.257) 3.732 1.915 ( 1.618 3.367 0.257) 3.745 1.997 ( -2.024 -1.602 0.512) 2.631 1.997 ( 1.997 -1.594 0.512) 2.606 1.997 ( -1.997 1.594 0.512) 2.606 1.997 ( 2.024 1.602 0.512) 2.631 2.042 ( -1.583 -3.619 -2.485) 4.666 2.042 ( 1.351 -3.596 -2.485) 4.575 2.042 ( -1.351 3.596 -2.485) 4.575 2.042 ( 1.583 3.619 -2.485) 4.666 2.068 ( -2.233 -1.042 -1.852) 3.082 2.068 ( -0.867 -0.163 -1.852) 2.051 2.068 ( 0.867 0.163 -1.852) 2.051 2.068 ( 2.233 1.042 -1.852) 3.082 2.325 ( -6.525 -6.285 3.147) 9.591 2.325 ( 5.627 -6.064 3.147) 8.851 2.325 ( -5.627 6.064 3.147) 8.851 2.325 ( 6.525 6.285 3.147) 9.591 2.583 ( -3.510 -3.289 -5.890) 7.604 2.583 ( 1.495 -2.880 -5.890) 6.725 2.583 ( -1.495 2.880 -5.890) 6.725 2.583 ( 3.510 3.289 -5.890) 7.604 2.760 ( -1.448 -0.720 2.347) 2.850 2.760 ( -0.681 -0.333 2.347) 2.466 2.760 ( 0.681 0.333 2.347) 2.466 2.760 ( 1.448 0.720 2.347) 2.850 2.810 ( -0.257 -1.666 1.597) 2.322 2.810 ( -0.099 -1.662 1.597) 2.307 2.810 ( 0.099 1.662 1.597) 2.307 2.810 ( 0.257 1.666 1.597) 2.322 2.860 ( -1.922 -0.892 -1.603) 2.657 2.860 ( -0.747 -0.104 -1.603) 1.772 2.860 ( 0.747 0.104 -1.603) 1.772 2.860 ( 1.922 0.892 -1.603) 2.657 2.953 ( -1.575 -1.932 -0.511) 2.545 2.953 ( 1.503 -1.918 -0.511) 2.490 2.953 ( -1.503 1.918 -0.511) 2.490 2.953 ( 1.575 1.932 -0.511) 2.545 3.013 ( -1.122 -1.137 1.078) 1.927 3.013 ( 0.467 -1.016 1.078) 1.553 3.013 ( -0.467 1.016 1.078) 1.553 3.013 ( 1.122 1.137 1.078) 1.927 3.030 ( -0.756 -0.398 -0.438) 0.960 3.030 ( -0.017 -0.124 -0.438) 0.456 3.030 ( 0.017 0.124 -0.438) 0.456 3.030 ( 0.756 0.398 -0.438) 0.960 3.095 ( -0.217 -0.201 0.547) 0.622 3.095 ( 0.140 -0.183 0.547) 0.594 3.095 ( -0.140 0.183 0.547) 0.594 3.095 ( 0.217 0.201 0.547) 0.622 3.114 ( -0.597 -1.106 -0.862) 1.524 3.114 ( 0.430 -1.087 -0.862) 1.452 3.114 ( -0.430 1.087 -0.862) 1.452 3.114 ( 0.597 1.106 -0.862) 1.524 3.219 ( -2.396 -1.938 1.471) 3.415 3.219 ( 2.395 -1.937 1.471) 3.414 3.219 ( -2.395 1.937 1.471) 3.414 3.219 ( 2.396 1.938 1.471) 3.415 3.259 ( -0.653 -0.382 -0.063) 0.759 3.259 ( -0.098 -0.205 -0.063) 0.236 3.259 ( 0.098 0.205 -0.063) 0.236 3.259 ( 0.653 0.382 -0.063) 0.759 3.364 ( -0.619 -0.563 -0.560) 1.007 3.364 ( 0.463 -0.525 -0.560) 0.897 3.364 ( -0.463 0.525 -0.560) 0.897 3.364 ( 0.619 0.563 -0.560) 1.007 3.667 ( -2.955 -3.167 -3.806) 5.766 3.667 ( 2.883 -3.150 -3.806) 5.720 3.667 ( -2.883 3.150 -3.806) 5.720 3.667 ( 2.955 3.167 -3.806) 5.766 4.169 ( -5.467 -5.669 7.404) 10.809 4.169 ( 5.329 -5.636 7.404) 10.723 4.169 ( -5.329 5.636 7.404) 10.723 4.169 ( 5.467 5.669 7.404) 10.809 4.755 ( -4.889 -4.925 -4.369) 8.200 4.755 ( 4.748 -4.891 -4.369) 8.096 4.755 ( -4.748 4.891 -4.369) 8.096 4.755 ( 4.889 4.925 -4.369) 8.200 5.777 ( -0.894 -2.124 -2.670) 3.527 5.777 ( -0.702 -2.106 -2.670) 3.472 5.777 ( 0.702 2.106 -2.670) 3.472 5.777 ( 0.894 2.124 -2.670) 3.527 6.022 ( -1.207 -2.321 3.365) 4.263 6.022 ( -0.678 -2.267 3.365) 4.114 6.022 ( 0.678 2.267 3.365) 4.114 6.022 ( 1.207 2.321 3.365) 4.263 6.053 ( -0.278 -0.484 0.357) 0.663 6.053 ( -0.096 -0.466 0.357) 0.595 6.053 ( 0.096 0.466 0.357) 0.595 6.053 ( 0.278 0.484 0.357) 0.663 6.080 ( -0.331 -0.648 0.265) 0.774 6.080 ( 0.064 -0.627 0.265) 0.684 6.080 ( -0.064 0.627 0.265) 0.684 6.080 ( 0.331 0.648 0.265) 0.774 6.373 ( -5.042 -6.607 2.063) 8.564 6.373 ( 4.311 -6.477 2.063) 8.050 6.373 ( -4.311 6.477 2.063) 8.050 6.373 ( 5.042 6.607 2.063) 8.564 6.658 ( -2.438 -3.644 -3.984) 5.924 6.658 ( 1.279 -3.493 -3.984) 5.450 6.658 ( -1.279 3.493 -3.984) 5.450 6.658 ( 2.438 3.644 -3.984) 5.924 7.179 ( -1.150 -1.312 2.787) 3.288 7.179 ( 0.413 -1.198 2.787) 3.061 7.179 ( -0.413 1.198 2.787) 3.061 7.179 ( 1.150 1.312 2.787) 3.288 7.279 ( -1.486 -1.945 0.126) 2.451 7.279 ( 0.764 -1.838 0.126) 1.994 7.279 ( -0.764 1.838 0.126) 1.994 7.279 ( 1.486 1.945 0.126) 2.451 7.346 ( -1.085 -1.321 -2.053) 2.671 7.346 ( 0.071 -1.205 -2.053) 2.381 7.346 ( -0.071 1.205 -2.053) 2.381 7.346 ( 1.085 1.321 -2.053) 2.671 7.425 ( -0.481 -0.683 0.228) 0.866 7.425 ( -0.087 -0.641 0.228) 0.686 7.425 ( 0.087 0.641 0.228) 0.686 7.425 ( 0.481 0.683 0.228) 0.866 7.991 ( -0.303 -0.303 0.029) 0.429 7.991 ( 0.303 -0.303 0.029) 0.429 7.991 ( -0.303 0.303 0.029) 0.429 7.991 ( 0.303 0.303 0.029) 0.429 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.764 ( 0.000 0.000 0.000) 0.000 0.764 ( 0.000 0.000 0.000) 0.000 0.764 ( 0.000 0.000 0.000) 0.000 0.764 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.835 ( -0.000 -0.000 -0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 1.026 ( 0.000 0.000 0.000) 0.000 1.026 ( 0.000 0.000 0.000) 0.000 1.026 ( 0.000 0.000 0.000) 0.000 1.026 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.049 ( -0.000 -0.000 -0.000) 0.000 1.049 ( -0.000 -0.000 -0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.371 ( -0.000 -0.000 -0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.482 ( -0.000 -0.000 -0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.802 ( -0.000 -0.000 -0.000) 0.000 1.802 ( -0.000 -0.000 -0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.864 ( -0.000 -0.000 -0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.919 ( -0.000 -0.000 -0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.020 ( -0.000 -0.000 -0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.485 ( -0.000 -0.000 -0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.814 ( -0.000 -0.000 -0.000) 0.000 2.814 ( -0.000 -0.000 -0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.241 ( -0.000 -0.000 -0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 6.052 ( -0.000 -0.000 -0.000) 0.000 6.052 ( 0.000 0.000 0.000) 0.000 6.052 ( 0.000 0.000 0.000) 0.000 6.052 ( 0.000 0.000 0.000) 0.000 6.056 ( -0.000 -0.000 -0.000) 0.000 6.056 ( 0.000 0.000 0.000) 0.000 6.056 ( 0.000 0.000 0.000) 0.000 6.056 ( 0.000 0.000 0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.408 ( 0.000 0.000 0.000) 0.000 6.408 ( 0.000 0.000 0.000) 0.000 6.408 ( 0.000 0.000 0.000) 0.000 6.408 ( 0.000 0.000 0.000) 0.000 6.600 ( -0.000 -0.000 -0.000) 0.000 6.600 ( 0.000 0.000 0.000) 0.000 6.600 ( 0.000 0.000 0.000) 0.000 6.600 ( 0.000 0.000 0.000) 0.000 7.219 ( 0.000 0.000 0.000) 0.000 7.219 ( 0.000 0.000 0.000) 0.000 7.219 ( 0.000 0.000 0.000) 0.000 7.219 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.310 ( 0.000 0.000 0.000) 0.000 7.310 ( 0.000 0.000 0.000) 0.000 7.310 ( 0.000 0.000 0.000) 0.000 7.310 ( 0.000 0.000 0.000) 0.000 7.427 ( 0.000 0.000 0.000) 0.000 7.427 ( 0.000 0.000 0.000) 0.000 7.427 ( 0.000 0.000 0.000) 0.000 7.427 ( 0.000 0.000 0.000) 0.000 7.991 ( 0.000 0.000 0.000) 0.000 7.991 ( 0.000 0.000 0.000) 0.000 7.991 ( 0.000 0.000 0.000) 0.000 7.991 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 10.701 10.701 10.701 0.000 0.000 0.000 3/13824 20.0 2.103 2.103 2.103 0.000 0.000 0.000 3/13824 30.0 1.093 1.093 1.093 0.000 0.000 0.000 3/13824 40.0 0.760 0.760 0.760 0.000 0.000 0.000 3/13824 50.0 0.599 0.599 0.599 0.000 0.000 0.000 3/13824 60.0 0.503 0.503 0.503 0.000 0.000 0.000 3/13824 70.0 0.438 0.438 0.438 0.000 0.000 0.000 3/13824 80.0 0.389 0.389 0.389 0.000 0.000 0.000 3/13824 90.0 0.352 0.352 0.352 0.000 0.000 0.000 3/13824 100.0 0.321 0.321 0.321 0.000 0.000 0.000 3/13824 110.0 0.295 0.295 0.295 0.000 0.000 0.000 3/13824 120.0 0.273 0.273 0.273 0.000 0.000 0.000 3/13824 130.0 0.254 0.254 0.254 0.000 0.000 0.000 3/13824 140.0 0.238 0.238 0.238 0.000 0.000 0.000 3/13824 150.0 0.223 0.223 0.223 0.000 0.000 0.000 3/13824 160.0 0.211 0.211 0.211 0.000 0.000 0.000 3/13824 170.0 0.199 0.199 0.199 0.000 0.000 0.000 3/13824 180.0 0.189 0.189 0.189 0.000 0.000 0.000 3/13824 190.0 0.179 0.179 0.179 0.000 0.000 0.000 3/13824 200.0 0.171 0.171 0.171 0.000 0.000 0.000 3/13824 210.0 0.163 0.163 0.163 0.000 0.000 0.000 3/13824 220.0 0.156 0.156 0.156 0.000 0.000 0.000 3/13824 230.0 0.150 0.150 0.150 0.000 0.000 0.000 3/13824 240.0 0.144 0.144 0.144 0.000 0.000 0.000 3/13824 250.0 0.138 0.138 0.138 0.000 0.000 0.000 3/13824 260.0 0.133 0.133 0.133 0.000 0.000 0.000 3/13824 270.0 0.128 0.128 0.128 0.000 0.000 0.000 3/13824 280.0 0.124 0.124 0.124 0.000 0.000 0.000 3/13824 290.0 0.120 0.120 0.120 0.000 0.000 0.000 3/13824 300.0 0.116 0.116 0.116 0.000 0.000 0.000 3/13824 310.0 0.112 0.112 0.112 0.000 0.000 0.000 3/13824 320.0 0.109 0.109 0.109 0.000 0.000 0.000 3/13824 330.0 0.106 0.106 0.106 0.000 0.000 0.000 3/13824 340.0 0.103 0.103 0.103 0.000 0.000 0.000 3/13824 350.0 0.100 0.100 0.100 0.000 0.000 0.000 3/13824 360.0 0.097 0.097 0.097 0.000 0.000 0.000 3/13824 370.0 0.094 0.094 0.094 0.000 0.000 0.000 3/13824 380.0 0.092 0.092 0.092 0.000 0.000 0.000 3/13824 390.0 0.090 0.090 0.090 0.000 0.000 0.000 3/13824 400.0 0.087 0.087 0.087 0.000 0.000 0.000 3/13824 410.0 0.085 0.085 0.085 0.000 0.000 0.000 3/13824 420.0 0.083 0.083 0.083 0.000 0.000 0.000 3/13824 430.0 0.081 0.081 0.081 0.000 0.000 0.000 3/13824 440.0 0.080 0.080 0.080 0.000 0.000 0.000 3/13824 450.0 0.078 0.078 0.078 0.000 0.000 0.000 3/13824 460.0 0.076 0.076 0.076 0.000 0.000 0.000 3/13824 470.0 0.075 0.075 0.075 0.000 0.000 0.000 3/13824 480.0 0.073 0.073 0.073 0.000 0.000 0.000 3/13824 490.0 0.072 0.072 0.072 0.000 0.000 0.000 3/13824 500.0 0.070 0.070 0.070 0.000 0.000 0.000 3/13824 510.0 0.069 0.069 0.069 0.000 0.000 0.000 3/13824 520.0 0.068 0.068 0.068 0.000 0.000 0.000 3/13824 530.0 0.066 0.066 0.066 0.000 0.000 0.000 3/13824 540.0 0.065 0.065 0.065 0.000 0.000 0.000 3/13824 550.0 0.064 0.064 0.064 0.000 0.000 0.000 3/13824 560.0 0.063 0.063 0.063 0.000 0.000 0.000 3/13824 570.0 0.062 0.062 0.062 0.000 0.000 0.000 3/13824 580.0 0.061 0.061 0.061 0.000 0.000 0.000 3/13824 590.0 0.060 0.060 0.060 0.000 0.000 0.000 3/13824 600.0 0.059 0.059 0.059 0.000 0.000 0.000 3/13824 610.0 0.058 0.058 0.058 0.000 0.000 0.000 3/13824 620.0 0.057 0.057 0.057 0.000 0.000 0.000 3/13824 630.0 0.056 0.056 0.056 0.000 0.000 0.000 3/13824 640.0 0.055 0.055 0.055 0.000 0.000 0.000 3/13824 650.0 0.054 0.054 0.054 0.000 0.000 0.000 3/13824 660.0 0.053 0.053 0.053 0.000 0.000 0.000 3/13824 670.0 0.053 0.053 0.053 0.000 0.000 0.000 3/13824 680.0 0.052 0.052 0.052 0.000 0.000 0.000 3/13824 690.0 0.051 0.051 0.051 0.000 0.000 0.000 3/13824 700.0 0.050 0.050 0.050 0.000 0.000 0.000 3/13824 710.0 0.050 0.050 0.050 0.000 0.000 0.000 3/13824 720.0 0.049 0.049 0.049 0.000 0.000 0.000 3/13824 730.0 0.048 0.048 0.048 0.000 0.000 0.000 3/13824 740.0 0.048 0.048 0.048 0.000 0.000 0.000 3/13824 750.0 0.047 0.047 0.047 0.000 0.000 0.000 3/13824 760.0 0.046 0.046 0.046 0.000 0.000 0.000 3/13824 770.0 0.046 0.046 0.046 0.000 0.000 0.000 3/13824 780.0 0.045 0.045 0.045 0.000 0.000 0.000 3/13824 790.0 0.045 0.045 0.045 0.000 0.000 0.000 3/13824 800.0 0.044 0.044 0.044 0.000 0.000 0.000 3/13824 810.0 0.043 0.043 0.043 0.000 0.000 0.000 3/13824 820.0 0.043 0.043 0.043 0.000 0.000 0.000 3/13824 830.0 0.042 0.042 0.042 0.000 0.000 0.000 3/13824 840.0 0.042 0.042 0.042 0.000 0.000 0.000 3/13824 850.0 0.041 0.041 0.041 0.000 0.000 0.000 3/13824 860.0 0.041 0.041 0.041 0.000 0.000 0.000 3/13824 870.0 0.041 0.041 0.041 0.000 0.000 0.000 3/13824 880.0 0.040 0.040 0.040 0.000 0.000 0.000 3/13824 890.0 0.040 0.040 0.040 0.000 0.000 0.000 3/13824 900.0 0.039 0.039 0.039 0.000 0.000 0.000 3/13824 910.0 0.039 0.039 0.039 0.000 0.000 0.000 3/13824 920.0 0.038 0.038 0.038 0.000 0.000 0.000 3/13824 930.0 0.038 0.038 0.038 0.000 0.000 0.000 3/13824 940.0 0.037 0.037 0.037 0.000 0.000 0.000 3/13824 950.0 0.037 0.037 0.037 0.000 0.000 0.000 3/13824 960.0 0.037 0.037 0.037 0.000 0.000 0.000 3/13824 970.0 0.036 0.036 0.036 0.000 0.000 0.000 3/13824 980.0 0.036 0.036 0.036 0.000 0.000 0.000 3/13824 990.0 0.036 0.036 0.036 0.000 0.000 0.000 3/13824 1000.0 0.035 0.035 0.035 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 06:30:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|