----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:51:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.392272940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.392272940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.392272940000000 Atomic positions (fractional): *1 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 2 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 3 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 *5 Hg 0.71433291502124 0.72043372037902 0.47676651362546 200.590 6 Hg 0.22043372037902 0.02323348637454 0.28566708497876 200.590 7 Hg 0.97676651362546 0.71433291502124 0.77956627962098 200.590 8 Hg 0.78566708497876 0.27956627962098 0.97676651362546 200.590 9 Hg 0.52323348637454 0.28566708497876 0.27956627962098 200.590 10 Hg 0.77956627962098 0.97676651362546 0.71433291502124 200.590 11 Hg 0.02323348637454 0.21433291502124 0.72043372037902 200.590 12 Hg 0.47676651362546 0.78566708497876 0.22043372037902 200.590 13 Hg 0.22043372037902 0.47676651362546 0.78566708497876 200.590 14 Hg 0.47676651362546 0.71433291502124 0.72043372037902 200.590 15 Hg 0.78566708497876 0.22043372037902 0.47676651362546 200.590 16 Hg 0.28566708497876 0.27956627962098 0.52323348637454 200.590 17 Hg 0.02323348637454 0.28566708497876 0.22043372037902 200.590 18 Hg 0.97676651362546 0.78566708497876 0.27956627962098 200.590 19 Hg 0.77956627962098 0.52323348637454 0.21433291502124 200.590 20 Hg 0.27956627962098 0.52323348637454 0.28566708497876 200.590 21 Hg 0.28566708497876 0.22043372037902 0.02323348637454 200.590 22 Hg 0.27956627962098 0.97676651362546 0.78566708497876 200.590 23 Hg 0.52323348637454 0.21433291502124 0.77956627962098 200.590 24 Hg 0.21433291502124 0.72043372037902 0.02323348637454 200.590 25 Hg 0.72043372037902 0.47676651362546 0.71433291502124 200.590 26 Hg 0.71433291502124 0.77956627962098 0.97676651362546 200.590 27 Hg 0.21433291502124 0.77956627962098 0.52323348637454 200.590 28 Hg 0.72043372037902 0.02323348637454 0.21433291502124 200.590 *29 As 0.82896596190486 0.17103403809514 0.67103403809514 74.922 *30 As 0.78357143312789 0.71642856687211 0.28357143312789 74.922 31 As 0.82896596190486 0.32896596190486 0.17103403809514 74.922 32 As 0.17103403809514 0.67103403809514 0.82896596190486 74.922 33 As 0.32896596190486 0.17103403809514 0.82896596190486 74.922 34 As 0.32896596190486 0.32896596190486 0.32896596190486 74.922 35 As 0.21642856687211 0.28357143312789 0.71642856687211 74.922 36 As 0.71642856687211 0.21642856687211 0.28357143312789 74.922 37 As 0.17103403809514 0.82896596190486 0.32896596190486 74.922 38 As 0.67103403809514 0.82896596190486 0.17103403809514 74.922 39 As 0.78357143312789 0.78357143312789 0.78357143312789 74.922 40 As 0.21642856687211 0.21642856687211 0.21642856687211 74.922 41 As 0.28357143312789 0.78357143312789 0.71642856687211 74.922 42 As 0.71642856687211 0.28357143312789 0.78357143312789 74.922 43 As 0.67103403809514 0.67103403809514 0.67103403809514 74.922 44 As 0.28357143312789 0.71642856687211 0.21642856687211 74.922 *45 Br 0.03230055453306 0.21927152806541 0.96165266897573 79.904 46 Br 0.78072847193459 0.46165266897573 0.46769944546693 79.904 47 Br 0.96769944546693 0.78072847193459 0.03834733102427 79.904 48 Br 0.53230055453307 0.28072847193459 0.03834733102427 79.904 49 Br 0.96769944546693 0.71927152806541 0.53834733102427 79.904 50 Br 0.28072847193459 0.46165266897573 0.03230055453306 79.904 51 Br 0.03834733102427 0.53230055453307 0.28072847193459 79.904 52 Br 0.46165266897573 0.03230055453306 0.28072847193459 79.904 53 Br 0.78072847193459 0.03834733102427 0.96769944546693 79.904 54 Br 0.53834733102427 0.53230055453307 0.21927152806541 79.904 55 Br 0.71927152806541 0.96165266897573 0.46769944546693 79.904 56 Br 0.21927152806541 0.96165266897573 0.03230055453306 79.904 57 Br 0.46165266897573 0.46769944546693 0.78072847193459 79.904 58 Br 0.28072847193459 0.03834733102427 0.53230055453307 79.904 59 Br 0.96165266897573 0.03230055453306 0.21927152806541 79.904 60 Br 0.03230055453306 0.28072847193459 0.46165266897573 79.904 61 Br 0.53834733102427 0.96769944546693 0.71927152806541 79.904 62 Br 0.71927152806541 0.53834733102427 0.96769944546693 79.904 63 Br 0.21927152806541 0.53834733102427 0.53230055453307 79.904 64 Br 0.53230055453307 0.21927152806541 0.53834733102427 79.904 65 Br 0.96165266897573 0.46769944546693 0.71927152806541 79.904 66 Br 0.03834733102427 0.96769944546693 0.78072847193459 79.904 67 Br 0.46769944546693 0.78072847193459 0.46165266897573 79.904 68 Br 0.46769944546693 0.71927152806541 0.96165266897573 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.392272940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.392272940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.392272940000000 Atomic positions (fractional): *1 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 1 2 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 2 3 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 3 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 4 *5 Hg 0.71433291502124 0.72043372037902 0.47676651362546 200.590 > 5 6 Hg 0.22043372037902 0.02323348637454 0.28566708497876 200.590 > 6 7 Hg 0.97676651362546 0.71433291502124 0.77956627962098 200.590 > 7 8 Hg 0.78566708497876 0.27956627962098 0.97676651362546 200.590 > 8 9 Hg 0.52323348637454 0.28566708497876 0.27956627962098 200.590 > 9 10 Hg 0.77956627962098 0.97676651362546 0.71433291502124 200.590 > 10 11 Hg 0.02323348637454 0.21433291502124 0.72043372037902 200.590 > 11 12 Hg 0.47676651362546 0.78566708497876 0.22043372037902 200.590 > 12 13 Hg 0.22043372037902 0.47676651362546 0.78566708497876 200.590 > 13 14 Hg 0.47676651362546 0.71433291502124 0.72043372037902 200.590 > 14 15 Hg 0.78566708497876 0.22043372037902 0.47676651362546 200.590 > 15 16 Hg 0.28566708497876 0.27956627962098 0.52323348637454 200.590 > 16 17 Hg 0.02323348637454 0.28566708497876 0.22043372037902 200.590 > 17 18 Hg 0.97676651362546 0.78566708497876 0.27956627962098 200.590 > 18 19 Hg 0.77956627962098 0.52323348637454 0.21433291502124 200.590 > 19 20 Hg 0.27956627962098 0.52323348637454 0.28566708497876 200.590 > 20 21 Hg 0.28566708497876 0.22043372037902 0.02323348637454 200.590 > 21 22 Hg 0.27956627962098 0.97676651362546 0.78566708497876 200.590 > 22 23 Hg 0.52323348637454 0.21433291502124 0.77956627962098 200.590 > 23 24 Hg 0.21433291502124 0.72043372037902 0.02323348637454 200.590 > 24 25 Hg 0.72043372037902 0.47676651362546 0.71433291502124 200.590 > 25 26 Hg 0.71433291502124 0.77956627962098 0.97676651362546 200.590 > 26 27 Hg 0.21433291502124 0.77956627962098 0.52323348637454 200.590 > 27 28 Hg 0.72043372037902 0.02323348637454 0.21433291502124 200.590 > 28 *29 As 0.82896596190486 0.17103403809514 0.67103403809514 74.922 > 29 *30 As 0.78357143312789 0.71642856687211 0.28357143312789 74.922 > 30 31 As 0.82896596190486 0.32896596190486 0.17103403809514 74.922 > 31 32 As 0.17103403809514 0.67103403809514 0.82896596190486 74.922 > 32 33 As 0.32896596190486 0.17103403809514 0.82896596190486 74.922 > 33 34 As 0.32896596190486 0.32896596190486 0.32896596190486 74.922 > 34 35 As 0.21642856687211 0.28357143312789 0.71642856687211 74.922 > 35 36 As 0.71642856687211 0.21642856687211 0.28357143312789 74.922 > 36 37 As 0.17103403809514 0.82896596190486 0.32896596190486 74.922 > 37 38 As 0.67103403809514 0.82896596190486 0.17103403809514 74.922 > 38 39 As 0.78357143312789 0.78357143312789 0.78357143312789 74.922 > 39 40 As 0.21642856687211 0.21642856687211 0.21642856687211 74.922 > 40 41 As 0.28357143312789 0.78357143312789 0.71642856687211 74.922 > 41 42 As 0.71642856687211 0.28357143312789 0.78357143312789 74.922 > 42 43 As 0.67103403809514 0.67103403809514 0.67103403809514 74.922 > 43 44 As 0.28357143312789 0.71642856687211 0.21642856687211 74.922 > 44 *45 Br 0.03230055453306 0.21927152806541 0.96165266897573 79.904 > 45 46 Br 0.78072847193459 0.46165266897573 0.46769944546693 79.904 > 46 47 Br 0.96769944546693 0.78072847193459 0.03834733102427 79.904 > 47 48 Br 0.53230055453307 0.28072847193459 0.03834733102427 79.904 > 48 49 Br 0.96769944546693 0.71927152806541 0.53834733102427 79.904 > 49 50 Br 0.28072847193459 0.46165266897573 0.03230055453306 79.904 > 50 51 Br 0.03834733102427 0.53230055453307 0.28072847193459 79.904 > 51 52 Br 0.46165266897573 0.03230055453306 0.28072847193459 79.904 > 52 53 Br 0.78072847193459 0.03834733102427 0.96769944546693 79.904 > 53 54 Br 0.53834733102427 0.53230055453307 0.21927152806541 79.904 > 54 55 Br 0.71927152806541 0.96165266897573 0.46769944546693 79.904 > 55 56 Br 0.21927152806541 0.96165266897573 0.03230055453306 79.904 > 56 57 Br 0.46165266897573 0.46769944546693 0.78072847193459 79.904 > 57 58 Br 0.28072847193459 0.03834733102427 0.53230055453307 79.904 > 58 59 Br 0.96165266897573 0.03230055453306 0.21927152806541 79.904 > 59 60 Br 0.03230055453306 0.28072847193459 0.46165266897573 79.904 > 60 61 Br 0.53834733102427 0.96769944546693 0.71927152806541 79.904 > 61 62 Br 0.71927152806541 0.53834733102427 0.96769944546693 79.904 > 62 63 Br 0.21927152806541 0.53834733102427 0.53230055453307 79.904 > 63 64 Br 0.53230055453307 0.21927152806541 0.53834733102427 79.904 > 64 65 Br 0.96165266897573 0.46769944546693 0.71927152806541 79.904 > 65 66 Br 0.03834733102427 0.96769944546693 0.78072847193459 79.904 > 66 67 Br 0.46769944546693 0.78072847193459 0.46165266897573 79.904 > 67 68 Br 0.46769944546693 0.71927152806541 0.96165266897573 79.904 > 68 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.392272940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.392272940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.392272940000000 Atomic positions (fractional): *1 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 1 2 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 2 3 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 3 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 4 *5 Hg 0.71433291502124 0.72043372037902 0.47676651362546 200.590 > 5 6 Hg 0.22043372037902 0.02323348637454 0.28566708497876 200.590 > 6 7 Hg 0.97676651362546 0.71433291502124 0.77956627962098 200.590 > 7 8 Hg 0.78566708497876 0.27956627962098 0.97676651362546 200.590 > 8 9 Hg 0.52323348637454 0.28566708497876 0.27956627962098 200.590 > 9 10 Hg 0.77956627962098 0.97676651362546 0.71433291502124 200.590 > 10 11 Hg 0.02323348637454 0.21433291502124 0.72043372037902 200.590 > 11 12 Hg 0.47676651362546 0.78566708497876 0.22043372037902 200.590 > 12 13 Hg 0.22043372037902 0.47676651362546 0.78566708497876 200.590 > 13 14 Hg 0.47676651362546 0.71433291502124 0.72043372037902 200.590 > 14 15 Hg 0.78566708497876 0.22043372037902 0.47676651362546 200.590 > 15 16 Hg 0.28566708497876 0.27956627962098 0.52323348637454 200.590 > 16 17 Hg 0.02323348637454 0.28566708497876 0.22043372037902 200.590 > 17 18 Hg 0.97676651362546 0.78566708497876 0.27956627962098 200.590 > 18 19 Hg 0.77956627962098 0.52323348637454 0.21433291502124 200.590 > 19 20 Hg 0.27956627962098 0.52323348637454 0.28566708497876 200.590 > 20 21 Hg 0.28566708497876 0.22043372037902 0.02323348637454 200.590 > 21 22 Hg 0.27956627962098 0.97676651362546 0.78566708497876 200.590 > 22 23 Hg 0.52323348637454 0.21433291502124 0.77956627962098 200.590 > 23 24 Hg 0.21433291502124 0.72043372037902 0.02323348637454 200.590 > 24 25 Hg 0.72043372037902 0.47676651362546 0.71433291502124 200.590 > 25 26 Hg 0.71433291502124 0.77956627962098 0.97676651362546 200.590 > 26 27 Hg 0.21433291502124 0.77956627962098 0.52323348637454 200.590 > 27 28 Hg 0.72043372037902 0.02323348637454 0.21433291502124 200.590 > 28 *29 As 0.82896596190486 0.17103403809514 0.67103403809514 74.922 > 29 *30 As 0.78357143312789 0.71642856687211 0.28357143312789 74.922 > 30 31 As 0.82896596190486 0.32896596190486 0.17103403809514 74.922 > 31 32 As 0.17103403809514 0.67103403809514 0.82896596190486 74.922 > 32 33 As 0.32896596190486 0.17103403809514 0.82896596190486 74.922 > 33 34 As 0.32896596190486 0.32896596190486 0.32896596190486 74.922 > 34 35 As 0.21642856687211 0.28357143312789 0.71642856687211 74.922 > 35 36 As 0.71642856687211 0.21642856687211 0.28357143312789 74.922 > 36 37 As 0.17103403809514 0.82896596190486 0.32896596190486 74.922 > 37 38 As 0.67103403809514 0.82896596190486 0.17103403809514 74.922 > 38 39 As 0.78357143312789 0.78357143312789 0.78357143312789 74.922 > 39 40 As 0.21642856687211 0.21642856687211 0.21642856687211 74.922 > 40 41 As 0.28357143312789 0.78357143312789 0.71642856687211 74.922 > 41 42 As 0.71642856687211 0.28357143312789 0.78357143312789 74.922 > 42 43 As 0.67103403809514 0.67103403809514 0.67103403809514 74.922 > 43 44 As 0.28357143312789 0.71642856687211 0.21642856687211 74.922 > 44 *45 Br 0.03230055453306 0.21927152806541 0.96165266897573 79.904 > 45 46 Br 0.78072847193459 0.46165266897573 0.46769944546693 79.904 > 46 47 Br 0.96769944546693 0.78072847193459 0.03834733102427 79.904 > 47 48 Br 0.53230055453307 0.28072847193459 0.03834733102427 79.904 > 48 49 Br 0.96769944546693 0.71927152806541 0.53834733102427 79.904 > 49 50 Br 0.28072847193459 0.46165266897573 0.03230055453306 79.904 > 50 51 Br 0.03834733102427 0.53230055453307 0.28072847193459 79.904 > 51 52 Br 0.46165266897573 0.03230055453306 0.28072847193459 79.904 > 52 53 Br 0.78072847193459 0.03834733102427 0.96769944546693 79.904 > 53 54 Br 0.53834733102427 0.53230055453307 0.21927152806541 79.904 > 54 55 Br 0.71927152806541 0.96165266897573 0.46769944546693 79.904 > 55 56 Br 0.21927152806541 0.96165266897573 0.03230055453306 79.904 > 56 57 Br 0.46165266897573 0.46769944546693 0.78072847193459 79.904 > 57 58 Br 0.28072847193459 0.03834733102427 0.53230055453307 79.904 > 58 59 Br 0.96165266897573 0.03230055453306 0.21927152806541 79.904 > 59 60 Br 0.03230055453306 0.28072847193459 0.46165266897573 79.904 > 60 61 Br 0.53834733102427 0.96769944546693 0.71927152806541 79.904 > 61 62 Br 0.71927152806541 0.53834733102427 0.96769944546693 79.904 > 62 63 Br 0.21927152806541 0.53834733102427 0.53230055453307 79.904 > 63 64 Br 0.53230055453307 0.21927152806541 0.53834733102427 79.904 > 64 65 Br 0.96165266897573 0.46769944546693 0.71927152806541 79.904 > 65 66 Br 0.03834733102427 0.96769944546693 0.78072847193459 79.904 > 66 67 Br 0.46769944546693 0.78072847193459 0.46165266897573 79.904 > 67 68 Br 0.46769944546693 0.71927152806541 0.96165266897573 79.904 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0900599 0.0000000 0.0000000 0.0000000 9.0900599 0.0000000 0.0000000 0.0000000 9.0900599 -------------------------- Born effective charges -------------------------- 1 Cd 2.4198534 -0.1019978 0.2702140 -0.2702140 2.4198534 0.1019978 0.1019978 0.2702140 2.4198534 2 Cd 2.4198534 -0.1019978 -0.2702140 -0.2702140 2.4198534 -0.1019978 -0.1019978 -0.2702140 2.4198534 3 Cd 2.4198534 0.1019978 -0.2702140 0.2702140 2.4198534 0.1019978 -0.1019978 0.2702140 2.4198534 4 Cd 2.4198534 0.1019978 0.2702140 0.2702140 2.4198534 -0.1019978 0.1019978 -0.2702140 2.4198534 5 Hg 1.4972149 -0.6003608 -0.4605528 -0.5048139 1.6527595 -0.1656601 -0.3457277 -0.2131462 2.5175184 6 Hg 1.6527595 0.1656601 0.5048139 0.2131462 2.5175184 -0.3457277 0.6003608 -0.4605528 1.4972149 7 Hg 2.5175184 -0.3457277 0.2131462 -0.4605528 1.4972149 0.6003608 0.1656601 0.5048139 1.6527595 8 Hg 1.4972149 -0.6003608 0.4605528 -0.5048139 1.6527595 0.1656601 0.3457277 0.2131462 2.5175184 9 Hg 2.5175184 -0.3457277 -0.2131462 -0.4605528 1.4972149 -0.6003608 -0.1656601 -0.5048139 1.6527595 10 Hg 1.6527595 0.1656601 0.5048139 0.2131462 2.5175184 -0.3457277 0.6003608 -0.4605528 1.4972149 11 Hg 2.5175184 0.3457277 0.2131462 0.4605528 1.4972149 -0.6003608 0.1656601 -0.5048139 1.6527595 12 Hg 2.5175184 0.3457277 -0.2131462 0.4605528 1.4972149 0.6003608 -0.1656601 0.5048139 1.6527595 13 Hg 1.6527595 -0.1656601 0.5048139 -0.2131462 2.5175184 0.3457277 0.6003608 0.4605528 1.4972149 14 Hg 2.5175184 -0.3457277 -0.2131462 -0.4605528 1.4972149 -0.6003608 -0.1656601 -0.5048139 1.6527595 15 Hg 1.4972149 0.6003608 0.4605528 0.5048139 1.6527595 -0.1656601 0.3457277 -0.2131462 2.5175184 16 Hg 1.4972149 -0.6003608 -0.4605528 -0.5048139 1.6527595 -0.1656601 -0.3457277 -0.2131462 2.5175184 17 Hg 2.5175184 -0.3457277 0.2131462 -0.4605528 1.4972149 0.6003608 0.1656601 0.5048139 1.6527595 18 Hg 2.5175184 0.3457277 0.2131462 0.4605528 1.4972149 -0.6003608 0.1656601 -0.5048139 1.6527595 19 Hg 1.6527595 -0.1656601 0.5048139 -0.2131462 2.5175184 0.3457277 0.6003608 0.4605528 1.4972149 20 Hg 1.6527595 -0.1656601 -0.5048139 -0.2131462 2.5175184 -0.3457277 -0.6003608 -0.4605528 1.4972149 21 Hg 1.4972149 0.6003608 -0.4605528 0.5048139 1.6527595 0.1656601 -0.3457277 0.2131462 2.5175184 22 Hg 1.6527595 0.1656601 -0.5048139 0.2131462 2.5175184 0.3457277 -0.6003608 0.4605528 1.4972149 23 Hg 2.5175184 0.3457277 -0.2131462 0.4605528 1.4972149 0.6003608 -0.1656601 0.5048139 1.6527595 24 Hg 1.4972149 -0.6003608 0.4605528 -0.5048139 1.6527595 0.1656601 0.3457277 0.2131462 2.5175184 25 Hg 1.6527595 -0.1656601 -0.5048139 -0.2131462 2.5175184 -0.3457277 -0.6003608 -0.4605528 1.4972149 26 Hg 1.4972149 0.6003608 -0.4605528 0.5048139 1.6527595 0.1656601 -0.3457277 0.2131462 2.5175184 27 Hg 1.4972149 0.6003608 0.4605528 0.5048139 1.6527595 -0.1656601 0.3457277 -0.2131462 2.5175184 28 Hg 1.6527595 0.1656601 -0.5048139 0.2131462 2.5175184 0.3457277 -0.6003608 0.4605528 1.4972149 29 As -0.5389868 -0.3277041 -0.2156652 -0.2156652 -0.5389868 0.3277041 -0.3277041 0.2156652 -0.5389868 30 As -0.3774223 -0.3556509 0.2170260 -0.2170260 -0.3774223 -0.3556509 0.3556509 -0.2170260 -0.3774223 31 As -0.5389868 0.3277041 -0.2156652 0.2156652 -0.5389868 -0.3277041 -0.3277041 -0.2156652 -0.5389868 32 As -0.5389868 0.3277041 -0.2156652 0.2156652 -0.5389868 -0.3277041 -0.3277041 -0.2156652 -0.5389868 33 As -0.5389868 -0.3277041 0.2156652 -0.2156652 -0.5389868 -0.3277041 0.3277041 -0.2156652 -0.5389868 34 As -0.5389868 0.3277041 0.2156652 0.2156652 -0.5389868 0.3277041 0.3277041 0.2156652 -0.5389868 35 As -0.3774223 -0.3556509 0.2170260 -0.2170260 -0.3774223 -0.3556509 0.3556509 -0.2170260 -0.3774223 36 As -0.3774223 0.3556509 -0.2170260 0.2170260 -0.3774223 -0.3556509 -0.3556509 -0.2170260 -0.3774223 37 As -0.5389868 -0.3277041 -0.2156652 -0.2156652 -0.5389868 0.3277041 -0.3277041 0.2156652 -0.5389868 38 As -0.5389868 -0.3277041 0.2156652 -0.2156652 -0.5389868 -0.3277041 0.3277041 -0.2156652 -0.5389868 39 As -0.3774223 0.3556509 0.2170260 0.2170260 -0.3774223 0.3556509 0.3556509 0.2170260 -0.3774223 40 As -0.3774223 0.3556509 0.2170260 0.2170260 -0.3774223 0.3556509 0.3556509 0.2170260 -0.3774223 41 As -0.3774223 0.3556509 -0.2170260 0.2170260 -0.3774223 -0.3556509 -0.3556509 -0.2170260 -0.3774223 42 As -0.3774223 -0.3556509 -0.2170260 -0.2170260 -0.3774223 0.3556509 -0.3556509 0.2170260 -0.3774223 43 As -0.5389868 0.3277041 0.2156652 0.2156652 -0.5389868 0.3277041 0.3277041 0.2156652 -0.5389868 44 As -0.3774223 -0.3556509 -0.2170260 -0.2170260 -0.3774223 0.3556509 -0.3556509 0.2170260 -0.3774223 45 Br -2.2099227 0.1707021 0.0735510 0.2191796 -1.2673373 0.1000997 0.1756360 0.0678449 -2.4837505 46 Br -1.2673373 -0.1000997 0.2191796 -0.0678449 -2.4837505 -0.1756360 0.1707021 -0.0735510 -2.2099227 47 Br -2.2099227 0.1707021 0.0735510 0.2191796 -1.2673373 0.1000997 0.1756360 0.0678449 -2.4837505 48 Br -2.2099227 -0.1707021 -0.0735510 -0.2191796 -1.2673373 0.1000997 -0.1756360 0.0678449 -2.4837505 49 Br -2.2099227 -0.1707021 0.0735510 -0.2191796 -1.2673373 -0.1000997 0.1756360 -0.0678449 -2.4837505 50 Br -1.2673373 -0.1000997 -0.2191796 -0.0678449 -2.4837505 0.1756360 -0.1707021 0.0735510 -2.2099227 51 Br -2.4837505 -0.1756360 0.0678449 -0.0735510 -2.2099227 -0.1707021 0.1000997 -0.2191796 -1.2673373 52 Br -2.4837505 0.1756360 -0.0678449 0.0735510 -2.2099227 -0.1707021 -0.1000997 -0.2191796 -1.2673373 53 Br -1.2673373 0.1000997 0.2191796 0.0678449 -2.4837505 0.1756360 0.1707021 0.0735510 -2.2099227 54 Br -2.4837505 -0.1756360 -0.0678449 -0.0735510 -2.2099227 0.1707021 -0.1000997 0.2191796 -1.2673373 55 Br -1.2673373 0.1000997 -0.2191796 0.0678449 -2.4837505 -0.1756360 -0.1707021 -0.0735510 -2.2099227 56 Br -1.2673373 0.1000997 0.2191796 0.0678449 -2.4837505 0.1756360 0.1707021 0.0735510 -2.2099227 57 Br -2.4837505 -0.1756360 -0.0678449 -0.0735510 -2.2099227 0.1707021 -0.1000997 0.2191796 -1.2673373 58 Br -1.2673373 0.1000997 -0.2191796 0.0678449 -2.4837505 -0.1756360 -0.1707021 -0.0735510 -2.2099227 59 Br -2.4837505 0.1756360 0.0678449 0.0735510 -2.2099227 0.1707021 0.1000997 0.2191796 -1.2673373 60 Br -2.2099227 -0.1707021 0.0735510 -0.2191796 -1.2673373 -0.1000997 0.1756360 -0.0678449 -2.4837505 61 Br -2.4837505 0.1756360 -0.0678449 0.0735510 -2.2099227 -0.1707021 -0.1000997 -0.2191796 -1.2673373 62 Br -1.2673373 -0.1000997 -0.2191796 -0.0678449 -2.4837505 0.1756360 -0.1707021 0.0735510 -2.2099227 63 Br -1.2673373 -0.1000997 0.2191796 -0.0678449 -2.4837505 -0.1756360 0.1707021 -0.0735510 -2.2099227 64 Br -2.2099227 0.1707021 -0.0735510 0.2191796 -1.2673373 -0.1000997 -0.1756360 -0.0678449 -2.4837505 65 Br -2.4837505 -0.1756360 0.0678449 -0.0735510 -2.2099227 -0.1707021 0.1000997 -0.2191796 -1.2673373 66 Br -2.4837505 0.1756360 0.0678449 0.0735510 -2.2099227 0.1707021 0.1000997 0.2191796 -1.2673373 67 Br -2.2099227 0.1707021 -0.0735510 0.2191796 -1.2673373 -0.1000997 -0.1756360 -0.0678449 -2.4837505 68 Br -2.2099227 -0.1707021 -0.0735510 -0.2191796 -1.2673373 0.1000997 -0.1756360 0.0678449 -2.4837505 ---------------------------------------------------------------------------- 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: 204/204 Permutation basis: 20706/20706 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 904 Number of blocks in projector: 904 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: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 232 eigenvectors found. (2) Block: 500 / 580 (2) 234 eigenvectors found. (2) Block: 580 / 580 (2) 72 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 562 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (904, 877), data: False |-- (324, 315), data: True |-- (580, 562), data: False |-- (580, 562), data: False |-- (580, 24), data: (580, 42) @ (42, 24) |-- (80, 72), data: True |-- (250, 234), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 68 / 68 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.574 Solver_block: 200 / 400 - Time: 0.572 Solver_block: 300 / 400 - Time: 0.571 Solver_block: 400 / 400 - Time: 0.570 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.301 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 204/204 Permutation basis: 20706/20706 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 904 Number of blocks in projector: 904 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: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 232 eigenvectors found. (2) Block: 500 / 580 (2) 234 eigenvectors found. (2) Block: 580 / 580 (2) 72 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 562 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (904, 877), data: False |-- (324, 315), data: True |-- (580, 562), data: False |-- (580, 562), data: False |-- (580, 24), data: (580, 42) @ (42, 24) |-- (80, 72), data: True |-- (250, 234), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:51:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:51:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.392272940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.392272940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.392272940000000 Atomic positions (fractional): 1 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 2 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 3 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 5 Hg 0.71433291502124 0.72043372037902 0.47676651362546 200.590 6 Hg 0.22043372037902 0.02323348637454 0.28566708497876 200.590 7 Hg 0.97676651362546 0.71433291502124 0.77956627962098 200.590 8 Hg 0.78566708497876 0.27956627962098 0.97676651362546 200.590 9 Hg 0.52323348637454 0.28566708497876 0.27956627962098 200.590 10 Hg 0.77956627962098 0.97676651362546 0.71433291502124 200.590 11 Hg 0.02323348637454 0.21433291502124 0.72043372037902 200.590 12 Hg 0.47676651362546 0.78566708497876 0.22043372037902 200.590 13 Hg 0.22043372037902 0.47676651362546 0.78566708497876 200.590 14 Hg 0.47676651362546 0.71433291502124 0.72043372037902 200.590 15 Hg 0.78566708497876 0.22043372037902 0.47676651362546 200.590 16 Hg 0.28566708497876 0.27956627962098 0.52323348637454 200.590 17 Hg 0.02323348637454 0.28566708497876 0.22043372037902 200.590 18 Hg 0.97676651362546 0.78566708497876 0.27956627962098 200.590 19 Hg 0.77956627962098 0.52323348637454 0.21433291502124 200.590 20 Hg 0.27956627962098 0.52323348637454 0.28566708497876 200.590 21 Hg 0.28566708497876 0.22043372037902 0.02323348637454 200.590 22 Hg 0.27956627962098 0.97676651362546 0.78566708497876 200.590 23 Hg 0.52323348637454 0.21433291502124 0.77956627962098 200.590 24 Hg 0.21433291502124 0.72043372037902 0.02323348637454 200.590 25 Hg 0.72043372037902 0.47676651362546 0.71433291502124 200.590 26 Hg 0.71433291502124 0.77956627962098 0.97676651362546 200.590 27 Hg 0.21433291502124 0.77956627962098 0.52323348637454 200.590 28 Hg 0.72043372037902 0.02323348637454 0.21433291502124 200.590 29 As 0.82896596190486 0.17103403809514 0.67103403809514 74.922 30 As 0.78357143312789 0.71642856687211 0.28357143312789 74.922 31 As 0.82896596190486 0.32896596190486 0.17103403809514 74.922 32 As 0.17103403809514 0.67103403809514 0.82896596190486 74.922 33 As 0.32896596190486 0.17103403809514 0.82896596190486 74.922 34 As 0.32896596190486 0.32896596190486 0.32896596190486 74.922 35 As 0.21642856687211 0.28357143312789 0.71642856687211 74.922 36 As 0.71642856687211 0.21642856687211 0.28357143312789 74.922 37 As 0.17103403809514 0.82896596190486 0.32896596190486 74.922 38 As 0.67103403809514 0.82896596190486 0.17103403809514 74.922 39 As 0.78357143312789 0.78357143312789 0.78357143312789 74.922 40 As 0.21642856687211 0.21642856687211 0.21642856687211 74.922 41 As 0.28357143312789 0.78357143312789 0.71642856687211 74.922 42 As 0.71642856687211 0.28357143312789 0.78357143312789 74.922 43 As 0.67103403809514 0.67103403809514 0.67103403809514 74.922 44 As 0.28357143312789 0.71642856687211 0.21642856687211 74.922 45 Br 0.03230055453306 0.21927152806541 0.96165266897573 79.904 46 Br 0.78072847193459 0.46165266897573 0.46769944546693 79.904 47 Br 0.96769944546693 0.78072847193459 0.03834733102427 79.904 48 Br 0.53230055453307 0.28072847193459 0.03834733102427 79.904 49 Br 0.96769944546693 0.71927152806541 0.53834733102427 79.904 50 Br 0.28072847193459 0.46165266897573 0.03230055453306 79.904 51 Br 0.03834733102427 0.53230055453307 0.28072847193459 79.904 52 Br 0.46165266897573 0.03230055453306 0.28072847193459 79.904 53 Br 0.78072847193459 0.03834733102427 0.96769944546693 79.904 54 Br 0.53834733102427 0.53230055453307 0.21927152806541 79.904 55 Br 0.71927152806541 0.96165266897573 0.46769944546693 79.904 56 Br 0.21927152806541 0.96165266897573 0.03230055453306 79.904 57 Br 0.46165266897573 0.46769944546693 0.78072847193459 79.904 58 Br 0.28072847193459 0.03834733102427 0.53230055453307 79.904 59 Br 0.96165266897573 0.03230055453306 0.21927152806541 79.904 60 Br 0.03230055453306 0.28072847193459 0.46165266897573 79.904 61 Br 0.53834733102427 0.96769944546693 0.71927152806541 79.904 62 Br 0.71927152806541 0.53834733102427 0.96769944546693 79.904 63 Br 0.21927152806541 0.53834733102427 0.53230055453307 79.904 64 Br 0.53230055453307 0.21927152806541 0.53834733102427 79.904 65 Br 0.96165266897573 0.46769944546693 0.71927152806541 79.904 66 Br 0.03834733102427 0.96769944546693 0.78072847193459 79.904 67 Br 0.46769944546693 0.78072847193459 0.46165266897573 79.904 68 Br 0.46769944546693 0.71927152806541 0.96165266897573 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.392272940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.392272940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.392272940000000 Atomic positions (fractional): 1 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 1 2 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 2 3 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 3 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 4 5 Hg 0.71433291502124 0.72043372037902 0.47676651362546 200.590 > 5 6 Hg 0.22043372037902 0.02323348637454 0.28566708497876 200.590 > 6 7 Hg 0.97676651362546 0.71433291502124 0.77956627962098 200.590 > 7 8 Hg 0.78566708497876 0.27956627962098 0.97676651362546 200.590 > 8 9 Hg 0.52323348637454 0.28566708497876 0.27956627962098 200.590 > 9 10 Hg 0.77956627962098 0.97676651362546 0.71433291502124 200.590 > 10 11 Hg 0.02323348637454 0.21433291502124 0.72043372037902 200.590 > 11 12 Hg 0.47676651362546 0.78566708497876 0.22043372037902 200.590 > 12 13 Hg 0.22043372037902 0.47676651362546 0.78566708497876 200.590 > 13 14 Hg 0.47676651362546 0.71433291502124 0.72043372037902 200.590 > 14 15 Hg 0.78566708497876 0.22043372037902 0.47676651362546 200.590 > 15 16 Hg 0.28566708497876 0.27956627962098 0.52323348637454 200.590 > 16 17 Hg 0.02323348637454 0.28566708497876 0.22043372037902 200.590 > 17 18 Hg 0.97676651362546 0.78566708497876 0.27956627962098 200.590 > 18 19 Hg 0.77956627962098 0.52323348637454 0.21433291502124 200.590 > 19 20 Hg 0.27956627962098 0.52323348637454 0.28566708497876 200.590 > 20 21 Hg 0.28566708497876 0.22043372037902 0.02323348637454 200.590 > 21 22 Hg 0.27956627962098 0.97676651362546 0.78566708497876 200.590 > 22 23 Hg 0.52323348637454 0.21433291502124 0.77956627962098 200.590 > 23 24 Hg 0.21433291502124 0.72043372037902 0.02323348637454 200.590 > 24 25 Hg 0.72043372037902 0.47676651362546 0.71433291502124 200.590 > 25 26 Hg 0.71433291502124 0.77956627962098 0.97676651362546 200.590 > 26 27 Hg 0.21433291502124 0.77956627962098 0.52323348637454 200.590 > 27 28 Hg 0.72043372037902 0.02323348637454 0.21433291502124 200.590 > 28 29 As 0.82896596190486 0.17103403809514 0.67103403809514 74.922 > 29 30 As 0.78357143312789 0.71642856687211 0.28357143312789 74.922 > 30 31 As 0.82896596190486 0.32896596190486 0.17103403809514 74.922 > 31 32 As 0.17103403809514 0.67103403809514 0.82896596190486 74.922 > 32 33 As 0.32896596190486 0.17103403809514 0.82896596190486 74.922 > 33 34 As 0.32896596190486 0.32896596190486 0.32896596190486 74.922 > 34 35 As 0.21642856687211 0.28357143312789 0.71642856687211 74.922 > 35 36 As 0.71642856687211 0.21642856687211 0.28357143312789 74.922 > 36 37 As 0.17103403809514 0.82896596190486 0.32896596190486 74.922 > 37 38 As 0.67103403809514 0.82896596190486 0.17103403809514 74.922 > 38 39 As 0.78357143312789 0.78357143312789 0.78357143312789 74.922 > 39 40 As 0.21642856687211 0.21642856687211 0.21642856687211 74.922 > 40 41 As 0.28357143312789 0.78357143312789 0.71642856687211 74.922 > 41 42 As 0.71642856687211 0.28357143312789 0.78357143312789 74.922 > 42 43 As 0.67103403809514 0.67103403809514 0.67103403809514 74.922 > 43 44 As 0.28357143312789 0.71642856687211 0.21642856687211 74.922 > 44 45 Br 0.03230055453306 0.21927152806541 0.96165266897573 79.904 > 45 46 Br 0.78072847193459 0.46165266897573 0.46769944546693 79.904 > 46 47 Br 0.96769944546693 0.78072847193459 0.03834733102427 79.904 > 47 48 Br 0.53230055453307 0.28072847193459 0.03834733102427 79.904 > 48 49 Br 0.96769944546693 0.71927152806541 0.53834733102427 79.904 > 49 50 Br 0.28072847193459 0.46165266897573 0.03230055453306 79.904 > 50 51 Br 0.03834733102427 0.53230055453307 0.28072847193459 79.904 > 51 52 Br 0.46165266897573 0.03230055453306 0.28072847193459 79.904 > 52 53 Br 0.78072847193459 0.03834733102427 0.96769944546693 79.904 > 53 54 Br 0.53834733102427 0.53230055453307 0.21927152806541 79.904 > 54 55 Br 0.71927152806541 0.96165266897573 0.46769944546693 79.904 > 55 56 Br 0.21927152806541 0.96165266897573 0.03230055453306 79.904 > 56 57 Br 0.46165266897573 0.46769944546693 0.78072847193459 79.904 > 57 58 Br 0.28072847193459 0.03834733102427 0.53230055453307 79.904 > 58 59 Br 0.96165266897573 0.03230055453306 0.21927152806541 79.904 > 59 60 Br 0.03230055453306 0.28072847193459 0.46165266897573 79.904 > 60 61 Br 0.53834733102427 0.96769944546693 0.71927152806541 79.904 > 61 62 Br 0.71927152806541 0.53834733102427 0.96769944546693 79.904 > 62 63 Br 0.21927152806541 0.53834733102427 0.53230055453307 79.904 > 63 64 Br 0.53230055453307 0.21927152806541 0.53834733102427 79.904 > 64 65 Br 0.96165266897573 0.46769944546693 0.71927152806541 79.904 > 65 66 Br 0.03834733102427 0.96769944546693 0.78072847193459 79.904 > 66 67 Br 0.46769944546693 0.78072847193459 0.46165266897573 79.904 > 67 68 Br 0.46769944546693 0.71927152806541 0.96165266897573 79.904 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0900599 0.0000000 0.0000000 0.0000000 9.0900599 0.0000000 0.0000000 0.0000000 9.0900599 -------------------------- Born effective charges -------------------------- 1 Cd 2.4198534 -0.1019978 0.2702140 -0.2702140 2.4198534 0.1019978 0.1019978 0.2702140 2.4198534 2 Cd 2.4198534 -0.1019978 -0.2702140 -0.2702140 2.4198534 -0.1019978 -0.1019978 -0.2702140 2.4198534 3 Cd 2.4198534 0.1019978 -0.2702140 0.2702140 2.4198534 0.1019978 -0.1019978 0.2702140 2.4198534 4 Cd 2.4198534 0.1019978 0.2702140 0.2702140 2.4198534 -0.1019978 0.1019978 -0.2702140 2.4198534 5 Hg 1.4972149 -0.6003608 -0.4605528 -0.5048139 1.6527595 -0.1656601 -0.3457277 -0.2131462 2.5175184 6 Hg 1.6527595 0.1656601 0.5048139 0.2131462 2.5175184 -0.3457277 0.6003608 -0.4605528 1.4972149 7 Hg 2.5175184 -0.3457277 0.2131462 -0.4605528 1.4972149 0.6003608 0.1656601 0.5048139 1.6527595 8 Hg 1.4972149 -0.6003608 0.4605528 -0.5048139 1.6527595 0.1656601 0.3457277 0.2131462 2.5175184 9 Hg 2.5175184 -0.3457277 -0.2131462 -0.4605528 1.4972149 -0.6003608 -0.1656601 -0.5048139 1.6527595 10 Hg 1.6527595 0.1656601 0.5048139 0.2131462 2.5175184 -0.3457277 0.6003608 -0.4605528 1.4972149 11 Hg 2.5175184 0.3457277 0.2131462 0.4605528 1.4972149 -0.6003608 0.1656601 -0.5048139 1.6527595 12 Hg 2.5175184 0.3457277 -0.2131462 0.4605528 1.4972149 0.6003608 -0.1656601 0.5048139 1.6527595 13 Hg 1.6527595 -0.1656601 0.5048139 -0.2131462 2.5175184 0.3457277 0.6003608 0.4605528 1.4972149 14 Hg 2.5175184 -0.3457277 -0.2131462 -0.4605528 1.4972149 -0.6003608 -0.1656601 -0.5048139 1.6527595 15 Hg 1.4972149 0.6003608 0.4605528 0.5048139 1.6527595 -0.1656601 0.3457277 -0.2131462 2.5175184 16 Hg 1.4972149 -0.6003608 -0.4605528 -0.5048139 1.6527595 -0.1656601 -0.3457277 -0.2131462 2.5175184 17 Hg 2.5175184 -0.3457277 0.2131462 -0.4605528 1.4972149 0.6003608 0.1656601 0.5048139 1.6527595 18 Hg 2.5175184 0.3457277 0.2131462 0.4605528 1.4972149 -0.6003608 0.1656601 -0.5048139 1.6527595 19 Hg 1.6527595 -0.1656601 0.5048139 -0.2131462 2.5175184 0.3457277 0.6003608 0.4605528 1.4972149 20 Hg 1.6527595 -0.1656601 -0.5048139 -0.2131462 2.5175184 -0.3457277 -0.6003608 -0.4605528 1.4972149 21 Hg 1.4972149 0.6003608 -0.4605528 0.5048139 1.6527595 0.1656601 -0.3457277 0.2131462 2.5175184 22 Hg 1.6527595 0.1656601 -0.5048139 0.2131462 2.5175184 0.3457277 -0.6003608 0.4605528 1.4972149 23 Hg 2.5175184 0.3457277 -0.2131462 0.4605528 1.4972149 0.6003608 -0.1656601 0.5048139 1.6527595 24 Hg 1.4972149 -0.6003608 0.4605528 -0.5048139 1.6527595 0.1656601 0.3457277 0.2131462 2.5175184 25 Hg 1.6527595 -0.1656601 -0.5048139 -0.2131462 2.5175184 -0.3457277 -0.6003608 -0.4605528 1.4972149 26 Hg 1.4972149 0.6003608 -0.4605528 0.5048139 1.6527595 0.1656601 -0.3457277 0.2131462 2.5175184 27 Hg 1.4972149 0.6003608 0.4605528 0.5048139 1.6527595 -0.1656601 0.3457277 -0.2131462 2.5175184 28 Hg 1.6527595 0.1656601 -0.5048139 0.2131462 2.5175184 0.3457277 -0.6003608 0.4605528 1.4972149 29 As -0.5389868 -0.3277041 -0.2156652 -0.2156652 -0.5389868 0.3277041 -0.3277041 0.2156652 -0.5389868 30 As -0.3774223 -0.3556509 0.2170260 -0.2170260 -0.3774223 -0.3556509 0.3556509 -0.2170260 -0.3774223 31 As -0.5389868 0.3277041 -0.2156652 0.2156652 -0.5389868 -0.3277041 -0.3277041 -0.2156652 -0.5389868 32 As -0.5389868 0.3277041 -0.2156652 0.2156652 -0.5389868 -0.3277041 -0.3277041 -0.2156652 -0.5389868 33 As -0.5389868 -0.3277041 0.2156652 -0.2156652 -0.5389868 -0.3277041 0.3277041 -0.2156652 -0.5389868 34 As -0.5389868 0.3277041 0.2156652 0.2156652 -0.5389868 0.3277041 0.3277041 0.2156652 -0.5389868 35 As -0.3774223 -0.3556509 0.2170260 -0.2170260 -0.3774223 -0.3556509 0.3556509 -0.2170260 -0.3774223 36 As -0.3774223 0.3556509 -0.2170260 0.2170260 -0.3774223 -0.3556509 -0.3556509 -0.2170260 -0.3774223 37 As -0.5389868 -0.3277041 -0.2156652 -0.2156652 -0.5389868 0.3277041 -0.3277041 0.2156652 -0.5389868 38 As -0.5389868 -0.3277041 0.2156652 -0.2156652 -0.5389868 -0.3277041 0.3277041 -0.2156652 -0.5389868 39 As -0.3774223 0.3556509 0.2170260 0.2170260 -0.3774223 0.3556509 0.3556509 0.2170260 -0.3774223 40 As -0.3774223 0.3556509 0.2170260 0.2170260 -0.3774223 0.3556509 0.3556509 0.2170260 -0.3774223 41 As -0.3774223 0.3556509 -0.2170260 0.2170260 -0.3774223 -0.3556509 -0.3556509 -0.2170260 -0.3774223 42 As -0.3774223 -0.3556509 -0.2170260 -0.2170260 -0.3774223 0.3556509 -0.3556509 0.2170260 -0.3774223 43 As -0.5389868 0.3277041 0.2156652 0.2156652 -0.5389868 0.3277041 0.3277041 0.2156652 -0.5389868 44 As -0.3774223 -0.3556509 -0.2170260 -0.2170260 -0.3774223 0.3556509 -0.3556509 0.2170260 -0.3774223 45 Br -2.2099227 0.1707021 0.0735510 0.2191796 -1.2673373 0.1000997 0.1756360 0.0678449 -2.4837505 46 Br -1.2673373 -0.1000997 0.2191796 -0.0678449 -2.4837505 -0.1756360 0.1707021 -0.0735510 -2.2099227 47 Br -2.2099227 0.1707021 0.0735510 0.2191796 -1.2673373 0.1000997 0.1756360 0.0678449 -2.4837505 48 Br -2.2099227 -0.1707021 -0.0735510 -0.2191796 -1.2673373 0.1000997 -0.1756360 0.0678449 -2.4837505 49 Br -2.2099227 -0.1707021 0.0735510 -0.2191796 -1.2673373 -0.1000997 0.1756360 -0.0678449 -2.4837505 50 Br -1.2673373 -0.1000997 -0.2191796 -0.0678449 -2.4837505 0.1756360 -0.1707021 0.0735510 -2.2099227 51 Br -2.4837505 -0.1756360 0.0678449 -0.0735510 -2.2099227 -0.1707021 0.1000997 -0.2191796 -1.2673373 52 Br -2.4837505 0.1756360 -0.0678449 0.0735510 -2.2099227 -0.1707021 -0.1000997 -0.2191796 -1.2673373 53 Br -1.2673373 0.1000997 0.2191796 0.0678449 -2.4837505 0.1756360 0.1707021 0.0735510 -2.2099227 54 Br -2.4837505 -0.1756360 -0.0678449 -0.0735510 -2.2099227 0.1707021 -0.1000997 0.2191796 -1.2673373 55 Br -1.2673373 0.1000997 -0.2191796 0.0678449 -2.4837505 -0.1756360 -0.1707021 -0.0735510 -2.2099227 56 Br -1.2673373 0.1000997 0.2191796 0.0678449 -2.4837505 0.1756360 0.1707021 0.0735510 -2.2099227 57 Br -2.4837505 -0.1756360 -0.0678449 -0.0735510 -2.2099227 0.1707021 -0.1000997 0.2191796 -1.2673373 58 Br -1.2673373 0.1000997 -0.2191796 0.0678449 -2.4837505 -0.1756360 -0.1707021 -0.0735510 -2.2099227 59 Br -2.4837505 0.1756360 0.0678449 0.0735510 -2.2099227 0.1707021 0.1000997 0.2191796 -1.2673373 60 Br -2.2099227 -0.1707021 0.0735510 -0.2191796 -1.2673373 -0.1000997 0.1756360 -0.0678449 -2.4837505 61 Br -2.4837505 0.1756360 -0.0678449 0.0735510 -2.2099227 -0.1707021 -0.1000997 -0.2191796 -1.2673373 62 Br -1.2673373 -0.1000997 -0.2191796 -0.0678449 -2.4837505 0.1756360 -0.1707021 0.0735510 -2.2099227 63 Br -1.2673373 -0.1000997 0.2191796 -0.0678449 -2.4837505 -0.1756360 0.1707021 -0.0735510 -2.2099227 64 Br -2.2099227 0.1707021 -0.0735510 0.2191796 -1.2673373 -0.1000997 -0.1756360 -0.0678449 -2.4837505 65 Br -2.4837505 -0.1756360 0.0678449 -0.0735510 -2.2099227 -0.1707021 0.1000997 -0.2191796 -1.2673373 66 Br -2.4837505 0.1756360 0.0678449 0.0735510 -2.2099227 0.1707021 0.1000997 0.2191796 -1.2673373 67 Br -2.2099227 0.1707021 -0.0735510 0.2191796 -1.2673373 -0.1000997 -0.1756360 -0.0678449 -2.4837505 68 Br -2.2099227 -0.1707021 -0.0735510 -0.2191796 -1.2673373 0.1000997 -0.1756360 0.0678449 -2.4837505 ---------------------------------------------------------------------------- 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[ 5, 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[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 30, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 45, 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 17:51:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:51:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.392272940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.392272940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.392272940000000 Atomic positions (fractional): 1 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 2 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 3 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 5 Hg 0.71433291502124 0.72043372037902 0.47676651362546 200.590 6 Hg 0.22043372037902 0.02323348637454 0.28566708497876 200.590 7 Hg 0.97676651362546 0.71433291502124 0.77956627962098 200.590 8 Hg 0.78566708497876 0.27956627962098 0.97676651362546 200.590 9 Hg 0.52323348637454 0.28566708497876 0.27956627962098 200.590 10 Hg 0.77956627962098 0.97676651362546 0.71433291502124 200.590 11 Hg 0.02323348637454 0.21433291502124 0.72043372037902 200.590 12 Hg 0.47676651362546 0.78566708497876 0.22043372037902 200.590 13 Hg 0.22043372037902 0.47676651362546 0.78566708497876 200.590 14 Hg 0.47676651362546 0.71433291502124 0.72043372037902 200.590 15 Hg 0.78566708497876 0.22043372037902 0.47676651362546 200.590 16 Hg 0.28566708497876 0.27956627962098 0.52323348637454 200.590 17 Hg 0.02323348637454 0.28566708497876 0.22043372037902 200.590 18 Hg 0.97676651362546 0.78566708497876 0.27956627962098 200.590 19 Hg 0.77956627962098 0.52323348637454 0.21433291502124 200.590 20 Hg 0.27956627962098 0.52323348637454 0.28566708497876 200.590 21 Hg 0.28566708497876 0.22043372037902 0.02323348637454 200.590 22 Hg 0.27956627962098 0.97676651362546 0.78566708497876 200.590 23 Hg 0.52323348637454 0.21433291502124 0.77956627962098 200.590 24 Hg 0.21433291502124 0.72043372037902 0.02323348637454 200.590 25 Hg 0.72043372037902 0.47676651362546 0.71433291502124 200.590 26 Hg 0.71433291502124 0.77956627962098 0.97676651362546 200.590 27 Hg 0.21433291502124 0.77956627962098 0.52323348637454 200.590 28 Hg 0.72043372037902 0.02323348637454 0.21433291502124 200.590 29 As 0.82896596190486 0.17103403809514 0.67103403809514 74.922 30 As 0.78357143312789 0.71642856687211 0.28357143312789 74.922 31 As 0.82896596190486 0.32896596190486 0.17103403809514 74.922 32 As 0.17103403809514 0.67103403809514 0.82896596190486 74.922 33 As 0.32896596190486 0.17103403809514 0.82896596190486 74.922 34 As 0.32896596190486 0.32896596190486 0.32896596190486 74.922 35 As 0.21642856687211 0.28357143312789 0.71642856687211 74.922 36 As 0.71642856687211 0.21642856687211 0.28357143312789 74.922 37 As 0.17103403809514 0.82896596190486 0.32896596190486 74.922 38 As 0.67103403809514 0.82896596190486 0.17103403809514 74.922 39 As 0.78357143312789 0.78357143312789 0.78357143312789 74.922 40 As 0.21642856687211 0.21642856687211 0.21642856687211 74.922 41 As 0.28357143312789 0.78357143312789 0.71642856687211 74.922 42 As 0.71642856687211 0.28357143312789 0.78357143312789 74.922 43 As 0.67103403809514 0.67103403809514 0.67103403809514 74.922 44 As 0.28357143312789 0.71642856687211 0.21642856687211 74.922 45 Br 0.03230055453306 0.21927152806541 0.96165266897573 79.904 46 Br 0.78072847193459 0.46165266897573 0.46769944546693 79.904 47 Br 0.96769944546693 0.78072847193459 0.03834733102427 79.904 48 Br 0.53230055453307 0.28072847193459 0.03834733102427 79.904 49 Br 0.96769944546693 0.71927152806541 0.53834733102427 79.904 50 Br 0.28072847193459 0.46165266897573 0.03230055453306 79.904 51 Br 0.03834733102427 0.53230055453307 0.28072847193459 79.904 52 Br 0.46165266897573 0.03230055453306 0.28072847193459 79.904 53 Br 0.78072847193459 0.03834733102427 0.96769944546693 79.904 54 Br 0.53834733102427 0.53230055453307 0.21927152806541 79.904 55 Br 0.71927152806541 0.96165266897573 0.46769944546693 79.904 56 Br 0.21927152806541 0.96165266897573 0.03230055453306 79.904 57 Br 0.46165266897573 0.46769944546693 0.78072847193459 79.904 58 Br 0.28072847193459 0.03834733102427 0.53230055453307 79.904 59 Br 0.96165266897573 0.03230055453306 0.21927152806541 79.904 60 Br 0.03230055453306 0.28072847193459 0.46165266897573 79.904 61 Br 0.53834733102427 0.96769944546693 0.71927152806541 79.904 62 Br 0.71927152806541 0.53834733102427 0.96769944546693 79.904 63 Br 0.21927152806541 0.53834733102427 0.53230055453307 79.904 64 Br 0.53230055453307 0.21927152806541 0.53834733102427 79.904 65 Br 0.96165266897573 0.46769944546693 0.71927152806541 79.904 66 Br 0.03834733102427 0.96769944546693 0.78072847193459 79.904 67 Br 0.46769944546693 0.78072847193459 0.46165266897573 79.904 68 Br 0.46769944546693 0.71927152806541 0.96165266897573 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.392272940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.392272940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.392272940000000 Atomic positions (fractional): 1 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 1 2 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 2 3 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 3 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 4 5 Hg 0.71433291502124 0.72043372037902 0.47676651362546 200.590 > 5 6 Hg 0.22043372037902 0.02323348637454 0.28566708497876 200.590 > 6 7 Hg 0.97676651362546 0.71433291502124 0.77956627962098 200.590 > 7 8 Hg 0.78566708497876 0.27956627962098 0.97676651362546 200.590 > 8 9 Hg 0.52323348637454 0.28566708497876 0.27956627962098 200.590 > 9 10 Hg 0.77956627962098 0.97676651362546 0.71433291502124 200.590 > 10 11 Hg 0.02323348637454 0.21433291502124 0.72043372037902 200.590 > 11 12 Hg 0.47676651362546 0.78566708497876 0.22043372037902 200.590 > 12 13 Hg 0.22043372037902 0.47676651362546 0.78566708497876 200.590 > 13 14 Hg 0.47676651362546 0.71433291502124 0.72043372037902 200.590 > 14 15 Hg 0.78566708497876 0.22043372037902 0.47676651362546 200.590 > 15 16 Hg 0.28566708497876 0.27956627962098 0.52323348637454 200.590 > 16 17 Hg 0.02323348637454 0.28566708497876 0.22043372037902 200.590 > 17 18 Hg 0.97676651362546 0.78566708497876 0.27956627962098 200.590 > 18 19 Hg 0.77956627962098 0.52323348637454 0.21433291502124 200.590 > 19 20 Hg 0.27956627962098 0.52323348637454 0.28566708497876 200.590 > 20 21 Hg 0.28566708497876 0.22043372037902 0.02323348637454 200.590 > 21 22 Hg 0.27956627962098 0.97676651362546 0.78566708497876 200.590 > 22 23 Hg 0.52323348637454 0.21433291502124 0.77956627962098 200.590 > 23 24 Hg 0.21433291502124 0.72043372037902 0.02323348637454 200.590 > 24 25 Hg 0.72043372037902 0.47676651362546 0.71433291502124 200.590 > 25 26 Hg 0.71433291502124 0.77956627962098 0.97676651362546 200.590 > 26 27 Hg 0.21433291502124 0.77956627962098 0.52323348637454 200.590 > 27 28 Hg 0.72043372037902 0.02323348637454 0.21433291502124 200.590 > 28 29 As 0.82896596190486 0.17103403809514 0.67103403809514 74.922 > 29 30 As 0.78357143312789 0.71642856687211 0.28357143312789 74.922 > 30 31 As 0.82896596190486 0.32896596190486 0.17103403809514 74.922 > 31 32 As 0.17103403809514 0.67103403809514 0.82896596190486 74.922 > 32 33 As 0.32896596190486 0.17103403809514 0.82896596190486 74.922 > 33 34 As 0.32896596190486 0.32896596190486 0.32896596190486 74.922 > 34 35 As 0.21642856687211 0.28357143312789 0.71642856687211 74.922 > 35 36 As 0.71642856687211 0.21642856687211 0.28357143312789 74.922 > 36 37 As 0.17103403809514 0.82896596190486 0.32896596190486 74.922 > 37 38 As 0.67103403809514 0.82896596190486 0.17103403809514 74.922 > 38 39 As 0.78357143312789 0.78357143312789 0.78357143312789 74.922 > 39 40 As 0.21642856687211 0.21642856687211 0.21642856687211 74.922 > 40 41 As 0.28357143312789 0.78357143312789 0.71642856687211 74.922 > 41 42 As 0.71642856687211 0.28357143312789 0.78357143312789 74.922 > 42 43 As 0.67103403809514 0.67103403809514 0.67103403809514 74.922 > 43 44 As 0.28357143312789 0.71642856687211 0.21642856687211 74.922 > 44 45 Br 0.03230055453306 0.21927152806541 0.96165266897573 79.904 > 45 46 Br 0.78072847193459 0.46165266897573 0.46769944546693 79.904 > 46 47 Br 0.96769944546693 0.78072847193459 0.03834733102427 79.904 > 47 48 Br 0.53230055453307 0.28072847193459 0.03834733102427 79.904 > 48 49 Br 0.96769944546693 0.71927152806541 0.53834733102427 79.904 > 49 50 Br 0.28072847193459 0.46165266897573 0.03230055453306 79.904 > 50 51 Br 0.03834733102427 0.53230055453307 0.28072847193459 79.904 > 51 52 Br 0.46165266897573 0.03230055453306 0.28072847193459 79.904 > 52 53 Br 0.78072847193459 0.03834733102427 0.96769944546693 79.904 > 53 54 Br 0.53834733102427 0.53230055453307 0.21927152806541 79.904 > 54 55 Br 0.71927152806541 0.96165266897573 0.46769944546693 79.904 > 55 56 Br 0.21927152806541 0.96165266897573 0.03230055453306 79.904 > 56 57 Br 0.46165266897573 0.46769944546693 0.78072847193459 79.904 > 57 58 Br 0.28072847193459 0.03834733102427 0.53230055453307 79.904 > 58 59 Br 0.96165266897573 0.03230055453306 0.21927152806541 79.904 > 59 60 Br 0.03230055453306 0.28072847193459 0.46165266897573 79.904 > 60 61 Br 0.53834733102427 0.96769944546693 0.71927152806541 79.904 > 61 62 Br 0.71927152806541 0.53834733102427 0.96769944546693 79.904 > 62 63 Br 0.21927152806541 0.53834733102427 0.53230055453307 79.904 > 63 64 Br 0.53230055453307 0.21927152806541 0.53834733102427 79.904 > 64 65 Br 0.96165266897573 0.46769944546693 0.71927152806541 79.904 > 65 66 Br 0.03834733102427 0.96769944546693 0.78072847193459 79.904 > 66 67 Br 0.46769944546693 0.78072847193459 0.46165266897573 79.904 > 67 68 Br 0.46769944546693 0.71927152806541 0.96165266897573 79.904 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.0900599 0.0000000 0.0000000 0.0000000 9.0900599 0.0000000 0.0000000 0.0000000 9.0900599 -------------------------- Born effective charges -------------------------- 1 Cd 2.4198534 -0.1019978 0.2702140 -0.2702140 2.4198534 0.1019978 0.1019978 0.2702140 2.4198534 2 Cd 2.4198534 -0.1019978 -0.2702140 -0.2702140 2.4198534 -0.1019978 -0.1019978 -0.2702140 2.4198534 3 Cd 2.4198534 0.1019978 -0.2702140 0.2702140 2.4198534 0.1019978 -0.1019978 0.2702140 2.4198534 4 Cd 2.4198534 0.1019978 0.2702140 0.2702140 2.4198534 -0.1019978 0.1019978 -0.2702140 2.4198534 5 Hg 1.4972149 -0.6003608 -0.4605528 -0.5048139 1.6527595 -0.1656601 -0.3457277 -0.2131462 2.5175184 6 Hg 1.6527595 0.1656601 0.5048139 0.2131462 2.5175184 -0.3457277 0.6003608 -0.4605528 1.4972149 7 Hg 2.5175184 -0.3457277 0.2131462 -0.4605528 1.4972149 0.6003608 0.1656601 0.5048139 1.6527595 8 Hg 1.4972149 -0.6003608 0.4605528 -0.5048139 1.6527595 0.1656601 0.3457277 0.2131462 2.5175184 9 Hg 2.5175184 -0.3457277 -0.2131462 -0.4605528 1.4972149 -0.6003608 -0.1656601 -0.5048139 1.6527595 10 Hg 1.6527595 0.1656601 0.5048139 0.2131462 2.5175184 -0.3457277 0.6003608 -0.4605528 1.4972149 11 Hg 2.5175184 0.3457277 0.2131462 0.4605528 1.4972149 -0.6003608 0.1656601 -0.5048139 1.6527595 12 Hg 2.5175184 0.3457277 -0.2131462 0.4605528 1.4972149 0.6003608 -0.1656601 0.5048139 1.6527595 13 Hg 1.6527595 -0.1656601 0.5048139 -0.2131462 2.5175184 0.3457277 0.6003608 0.4605528 1.4972149 14 Hg 2.5175184 -0.3457277 -0.2131462 -0.4605528 1.4972149 -0.6003608 -0.1656601 -0.5048139 1.6527595 15 Hg 1.4972149 0.6003608 0.4605528 0.5048139 1.6527595 -0.1656601 0.3457277 -0.2131462 2.5175184 16 Hg 1.4972149 -0.6003608 -0.4605528 -0.5048139 1.6527595 -0.1656601 -0.3457277 -0.2131462 2.5175184 17 Hg 2.5175184 -0.3457277 0.2131462 -0.4605528 1.4972149 0.6003608 0.1656601 0.5048139 1.6527595 18 Hg 2.5175184 0.3457277 0.2131462 0.4605528 1.4972149 -0.6003608 0.1656601 -0.5048139 1.6527595 19 Hg 1.6527595 -0.1656601 0.5048139 -0.2131462 2.5175184 0.3457277 0.6003608 0.4605528 1.4972149 20 Hg 1.6527595 -0.1656601 -0.5048139 -0.2131462 2.5175184 -0.3457277 -0.6003608 -0.4605528 1.4972149 21 Hg 1.4972149 0.6003608 -0.4605528 0.5048139 1.6527595 0.1656601 -0.3457277 0.2131462 2.5175184 22 Hg 1.6527595 0.1656601 -0.5048139 0.2131462 2.5175184 0.3457277 -0.6003608 0.4605528 1.4972149 23 Hg 2.5175184 0.3457277 -0.2131462 0.4605528 1.4972149 0.6003608 -0.1656601 0.5048139 1.6527595 24 Hg 1.4972149 -0.6003608 0.4605528 -0.5048139 1.6527595 0.1656601 0.3457277 0.2131462 2.5175184 25 Hg 1.6527595 -0.1656601 -0.5048139 -0.2131462 2.5175184 -0.3457277 -0.6003608 -0.4605528 1.4972149 26 Hg 1.4972149 0.6003608 -0.4605528 0.5048139 1.6527595 0.1656601 -0.3457277 0.2131462 2.5175184 27 Hg 1.4972149 0.6003608 0.4605528 0.5048139 1.6527595 -0.1656601 0.3457277 -0.2131462 2.5175184 28 Hg 1.6527595 0.1656601 -0.5048139 0.2131462 2.5175184 0.3457277 -0.6003608 0.4605528 1.4972149 29 As -0.5389868 -0.3277041 -0.2156652 -0.2156652 -0.5389868 0.3277041 -0.3277041 0.2156652 -0.5389868 30 As -0.3774223 -0.3556509 0.2170260 -0.2170260 -0.3774223 -0.3556509 0.3556509 -0.2170260 -0.3774223 31 As -0.5389868 0.3277041 -0.2156652 0.2156652 -0.5389868 -0.3277041 -0.3277041 -0.2156652 -0.5389868 32 As -0.5389868 0.3277041 -0.2156652 0.2156652 -0.5389868 -0.3277041 -0.3277041 -0.2156652 -0.5389868 33 As -0.5389868 -0.3277041 0.2156652 -0.2156652 -0.5389868 -0.3277041 0.3277041 -0.2156652 -0.5389868 34 As -0.5389868 0.3277041 0.2156652 0.2156652 -0.5389868 0.3277041 0.3277041 0.2156652 -0.5389868 35 As -0.3774223 -0.3556509 0.2170260 -0.2170260 -0.3774223 -0.3556509 0.3556509 -0.2170260 -0.3774223 36 As -0.3774223 0.3556509 -0.2170260 0.2170260 -0.3774223 -0.3556509 -0.3556509 -0.2170260 -0.3774223 37 As -0.5389868 -0.3277041 -0.2156652 -0.2156652 -0.5389868 0.3277041 -0.3277041 0.2156652 -0.5389868 38 As -0.5389868 -0.3277041 0.2156652 -0.2156652 -0.5389868 -0.3277041 0.3277041 -0.2156652 -0.5389868 39 As -0.3774223 0.3556509 0.2170260 0.2170260 -0.3774223 0.3556509 0.3556509 0.2170260 -0.3774223 40 As -0.3774223 0.3556509 0.2170260 0.2170260 -0.3774223 0.3556509 0.3556509 0.2170260 -0.3774223 41 As -0.3774223 0.3556509 -0.2170260 0.2170260 -0.3774223 -0.3556509 -0.3556509 -0.2170260 -0.3774223 42 As -0.3774223 -0.3556509 -0.2170260 -0.2170260 -0.3774223 0.3556509 -0.3556509 0.2170260 -0.3774223 43 As -0.5389868 0.3277041 0.2156652 0.2156652 -0.5389868 0.3277041 0.3277041 0.2156652 -0.5389868 44 As -0.3774223 -0.3556509 -0.2170260 -0.2170260 -0.3774223 0.3556509 -0.3556509 0.2170260 -0.3774223 45 Br -2.2099227 0.1707021 0.0735510 0.2191796 -1.2673373 0.1000997 0.1756360 0.0678449 -2.4837505 46 Br -1.2673373 -0.1000997 0.2191796 -0.0678449 -2.4837505 -0.1756360 0.1707021 -0.0735510 -2.2099227 47 Br -2.2099227 0.1707021 0.0735510 0.2191796 -1.2673373 0.1000997 0.1756360 0.0678449 -2.4837505 48 Br -2.2099227 -0.1707021 -0.0735510 -0.2191796 -1.2673373 0.1000997 -0.1756360 0.0678449 -2.4837505 49 Br -2.2099227 -0.1707021 0.0735510 -0.2191796 -1.2673373 -0.1000997 0.1756360 -0.0678449 -2.4837505 50 Br -1.2673373 -0.1000997 -0.2191796 -0.0678449 -2.4837505 0.1756360 -0.1707021 0.0735510 -2.2099227 51 Br -2.4837505 -0.1756360 0.0678449 -0.0735510 -2.2099227 -0.1707021 0.1000997 -0.2191796 -1.2673373 52 Br -2.4837505 0.1756360 -0.0678449 0.0735510 -2.2099227 -0.1707021 -0.1000997 -0.2191796 -1.2673373 53 Br -1.2673373 0.1000997 0.2191796 0.0678449 -2.4837505 0.1756360 0.1707021 0.0735510 -2.2099227 54 Br -2.4837505 -0.1756360 -0.0678449 -0.0735510 -2.2099227 0.1707021 -0.1000997 0.2191796 -1.2673373 55 Br -1.2673373 0.1000997 -0.2191796 0.0678449 -2.4837505 -0.1756360 -0.1707021 -0.0735510 -2.2099227 56 Br -1.2673373 0.1000997 0.2191796 0.0678449 -2.4837505 0.1756360 0.1707021 0.0735510 -2.2099227 57 Br -2.4837505 -0.1756360 -0.0678449 -0.0735510 -2.2099227 0.1707021 -0.1000997 0.2191796 -1.2673373 58 Br -1.2673373 0.1000997 -0.2191796 0.0678449 -2.4837505 -0.1756360 -0.1707021 -0.0735510 -2.2099227 59 Br -2.4837505 0.1756360 0.0678449 0.0735510 -2.2099227 0.1707021 0.1000997 0.2191796 -1.2673373 60 Br -2.2099227 -0.1707021 0.0735510 -0.2191796 -1.2673373 -0.1000997 0.1756360 -0.0678449 -2.4837505 61 Br -2.4837505 0.1756360 -0.0678449 0.0735510 -2.2099227 -0.1707021 -0.1000997 -0.2191796 -1.2673373 62 Br -1.2673373 -0.1000997 -0.2191796 -0.0678449 -2.4837505 0.1756360 -0.1707021 0.0735510 -2.2099227 63 Br -1.2673373 -0.1000997 0.2191796 -0.0678449 -2.4837505 -0.1756360 0.1707021 -0.0735510 -2.2099227 64 Br -2.2099227 0.1707021 -0.0735510 0.2191796 -1.2673373 -0.1000997 -0.1756360 -0.0678449 -2.4837505 65 Br -2.4837505 -0.1756360 0.0678449 -0.0735510 -2.2099227 -0.1707021 0.1000997 -0.2191796 -1.2673373 66 Br -2.4837505 0.1756360 0.0678449 0.0735510 -2.2099227 0.1707021 0.1000997 0.2191796 -1.2673373 67 Br -2.2099227 0.1707021 -0.0735510 0.2191796 -1.2673373 -0.1000997 -0.1756360 -0.0678449 -2.4837505 68 Br -2.2099227 -0.1707021 -0.0735510 -0.2191796 -1.2673373 0.1000997 -0.1756360 0.0678449 -2.4837505 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.34, Number of G-points: 305, Lambda: 0.11 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: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 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 0.524 ( 0.000 0.000 0.000) 0.000 0.737 ( 0.000 0.000 0.000) 0.000 0.737 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 1.001 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.783 ( 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 1.931 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.505 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 5.098 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 6.354 ( 0.000 0.000 0.000) 0.000 6.354 ( 0.000 0.000 0.000) 0.000 6.354 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.510 ( 0.000 0.000 0.000) 0.000 6.510 ( 0.000 0.000 0.000) 0.000 6.510 ( 0.000 0.000 0.000) 0.000 6.692 ( 0.000 0.000 0.000) 0.000 6.692 ( 0.000 0.000 0.000) 0.000 6.692 ( 0.000 0.000 0.000) 0.000 6.846 ( 0.000 0.000 0.000) 0.000 6.846 ( 0.000 0.000 0.000) 0.000 6.846 ( 0.000 0.000 0.000) 0.000 6.924 ( 0.000 0.000 0.000) 0.000 6.924 ( 0.000 0.000 0.000) 0.000 6.924 ( 0.000 0.000 0.000) 0.000 6.941 ( 0.000 0.000 0.000) 0.000 6.941 ( 0.000 0.000 0.000) 0.000 7.161 ( 0.000 0.000 0.000) 0.000 7.161 ( 0.000 0.000 0.000) 0.000 7.161 ( 0.000 0.000 0.000) 0.000 7.384 ( 0.000 0.000 0.000) 0.000 7.384 ( 0.000 0.000 0.000) 0.000 7.384 ( 0.000 0.000 0.000) 0.000 7.386 ( 0.000 0.000 0.000) 0.000 7.386 ( 0.000 0.000 0.000) 0.000 7.989 ( 0.000 0.000 0.000) 0.000 8.018 ( 0.000 0.000 0.000) 0.000 8.018 ( 0.000 0.000 0.000) 0.000 8.018 ( 0.000 0.000 0.000) 0.000 8.042 ( 0.000 0.000 0.000) 0.000 8.042 ( 0.000 0.000 0.000) 0.000 8.042 ( 0.000 0.000 0.000) 0.000 8.046 ( 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: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( 12.116 0.000 0.000) 12.116 0.249 ( 11.693 0.000 0.000) 11.693 0.463 ( 11.800 0.000 0.000) 11.800 0.648 ( 12.310 0.000 0.000) 12.310 0.670 ( -7.291 0.000 0.000) 7.291 0.713 ( -0.758 0.000 0.000) 0.758 0.783 ( 1.136 0.000 0.000) 1.136 0.786 ( 2.833 0.000 0.000) 2.833 0.823 ( 7.830 0.000 0.000) 7.830 0.850 ( -3.667 0.000 0.000) 3.667 0.856 ( -1.570 0.000 0.000) 1.570 0.862 ( -3.240 0.000 0.000) 3.240 0.885 ( 0.274 0.000 0.000) 0.274 0.891 ( 0.349 0.000 0.000) 0.349 0.923 ( -0.957 0.000 0.000) 0.957 0.924 ( 1.783 0.000 0.000) 1.783 0.928 ( -4.563 0.000 0.000) 4.563 0.955 ( 1.357 0.000 0.000) 1.357 0.967 ( -2.561 0.000 0.000) 2.561 0.972 ( -0.372 0.000 0.000) 0.372 0.981 ( 1.251 0.000 0.000) 1.251 0.996 ( 3.291 0.000 0.000) 3.291 0.997 ( 1.918 0.000 0.000) 1.918 1.009 ( 0.196 0.000 0.000) 0.196 1.063 ( -1.625 0.000 0.000) 1.625 1.077 ( -0.150 0.000 0.000) 0.150 1.080 ( -1.784 0.000 0.000) 1.784 1.087 ( 1.919 0.000 0.000) 1.919 1.122 ( -0.918 0.000 0.000) 0.918 1.126 ( 1.476 0.000 0.000) 1.476 1.139 ( 1.447 0.000 0.000) 1.447 1.142 ( 2.011 0.000 0.000) 2.011 1.167 ( 4.709 0.000 0.000) 4.709 1.176 ( 0.984 0.000 0.000) 0.984 1.186 ( 0.478 0.000 0.000) 0.478 1.199 ( -2.286 0.000 0.000) 2.286 1.206 ( -0.057 0.000 0.000) 0.057 1.221 ( -1.503 0.000 0.000) 1.503 1.268 ( 5.224 0.000 0.000) 5.224 1.281 ( -2.714 0.000 0.000) 2.714 1.309 ( 0.533 0.000 0.000) 0.533 1.313 ( -1.357 0.000 0.000) 1.357 1.316 ( 2.880 0.000 0.000) 2.880 1.344 ( -1.703 0.000 0.000) 1.703 1.360 ( 1.672 0.000 0.000) 1.672 1.360 ( -5.934 0.000 0.000) 5.934 1.373 ( 3.586 0.000 0.000) 3.586 1.412 ( -0.613 0.000 0.000) 0.613 1.416 ( 2.238 0.000 0.000) 2.238 1.426 ( 2.736 0.000 0.000) 2.736 1.435 ( -1.415 0.000 0.000) 1.415 1.457 ( 2.934 0.000 0.000) 2.934 1.458 ( 0.432 0.000 0.000) 0.432 1.473 ( 2.026 0.000 0.000) 2.026 1.532 ( -2.751 0.000 0.000) 2.751 1.558 ( -0.847 0.000 0.000) 0.847 1.564 ( -0.804 0.000 0.000) 0.804 1.569 ( -4.311 0.000 0.000) 4.311 1.588 ( 0.978 0.000 0.000) 0.978 1.616 ( -1.468 0.000 0.000) 1.468 1.620 ( 2.386 0.000 0.000) 2.386 1.621 ( -2.201 0.000 0.000) 2.201 1.627 ( 0.747 0.000 0.000) 0.747 1.655 ( -1.210 0.000 0.000) 1.210 1.667 ( 0.515 0.000 0.000) 0.515 1.688 ( 2.364 0.000 0.000) 2.364 1.701 ( 0.170 0.000 0.000) 0.170 1.709 ( 0.131 0.000 0.000) 0.131 1.741 ( 3.123 0.000 0.000) 3.123 1.802 ( 1.797 0.000 0.000) 1.797 1.847 ( -1.115 0.000 0.000) 1.115 1.848 ( -1.491 0.000 0.000) 1.491 1.870 ( -0.222 0.000 0.000) 0.222 1.877 ( 5.674 0.000 0.000) 5.674 1.902 ( -2.485 0.000 0.000) 2.485 1.927 ( 0.230 0.000 0.000) 0.230 1.986 ( -0.238 0.000 0.000) 0.238 2.036 ( 2.163 0.000 0.000) 2.163 2.086 ( 2.691 0.000 0.000) 2.691 2.102 ( -2.477 0.000 0.000) 2.477 2.148 ( 1.926 0.000 0.000) 1.926 2.156 ( -1.629 0.000 0.000) 1.629 2.157 ( 2.827 0.000 0.000) 2.827 2.187 ( -0.667 0.000 0.000) 0.667 2.192 ( 1.712 0.000 0.000) 1.712 2.202 ( 2.756 0.000 0.000) 2.756 2.259 ( 0.900 0.000 0.000) 0.900 2.280 ( -3.862 0.000 0.000) 3.862 2.291 ( 3.948 0.000 0.000) 3.948 2.322 ( -0.774 0.000 0.000) 0.774 2.340 ( -3.094 0.000 0.000) 3.094 2.349 ( -8.809 0.000 0.000) 8.809 2.360 ( -1.842 0.000 0.000) 1.842 2.370 ( 3.804 0.000 0.000) 3.804 2.383 ( -1.117 0.000 0.000) 1.117 2.384 ( -3.450 0.000 0.000) 3.450 2.398 ( 0.522 0.000 0.000) 0.522 2.417 ( 2.034 0.000 0.000) 2.034 2.441 ( -1.019 0.000 0.000) 1.019 2.443 ( -1.035 0.000 0.000) 1.035 2.478 ( -1.419 0.000 0.000) 1.419 2.480 ( -2.914 0.000 0.000) 2.914 2.493 ( -3.181 0.000 0.000) 3.181 2.506 ( 2.090 0.000 0.000) 2.090 2.521 ( 0.797 0.000 0.000) 0.797 2.542 ( -0.769 0.000 0.000) 0.769 2.564 ( -0.068 0.000 0.000) 0.068 2.574 ( -0.572 0.000 0.000) 0.572 2.623 ( 5.311 0.000 0.000) 5.311 2.698 ( -3.089 0.000 0.000) 3.089 2.712 ( -2.551 0.000 0.000) 2.551 2.743 ( 0.293 0.000 0.000) 0.293 2.796 ( -0.026 0.000 0.000) 0.026 2.826 ( -3.019 0.000 0.000) 3.019 2.827 ( 0.759 0.000 0.000) 0.759 2.869 ( -0.529 0.000 0.000) 0.529 2.872 ( -1.296 0.000 0.000) 1.296 2.878 ( 1.580 0.000 0.000) 1.580 2.881 ( 0.568 0.000 0.000) 0.568 2.897 ( 0.768 0.000 0.000) 0.768 2.901 ( 2.411 0.000 0.000) 2.411 2.917 ( 2.683 0.000 0.000) 2.683 2.919 ( -3.136 0.000 0.000) 3.136 2.943 ( 3.431 0.000 0.000) 3.431 2.955 ( 0.163 0.000 0.000) 0.163 3.013 ( -5.677 0.000 0.000) 5.677 3.040 ( -2.469 0.000 0.000) 2.469 3.080 ( 1.378 0.000 0.000) 1.378 3.109 ( -4.069 0.000 0.000) 4.069 3.109 ( 0.454 0.000 0.000) 0.454 3.150 ( -0.072 0.000 0.000) 0.072 3.168 ( -1.392 0.000 0.000) 1.392 3.250 ( -0.878 0.000 0.000) 0.878 3.265 ( -0.326 0.000 0.000) 0.326 3.270 ( 0.346 0.000 0.000) 0.346 3.298 ( -0.093 0.000 0.000) 0.093 3.325 ( -3.528 0.000 0.000) 3.528 3.333 ( -4.122 0.000 0.000) 4.122 3.396 ( 0.724 0.000 0.000) 0.724 3.528 ( 1.646 0.000 0.000) 1.646 3.641 ( -1.827 0.000 0.000) 1.827 3.657 ( -0.022 0.000 0.000) 0.022 3.676 ( -8.574 0.000 0.000) 8.574 3.682 ( -0.811 0.000 0.000) 0.811 3.776 ( 0.077 0.000 0.000) 0.077 3.778 ( 0.597 0.000 0.000) 0.597 3.779 ( 0.368 0.000 0.000) 0.368 3.797 ( -0.340 0.000 0.000) 0.340 3.807 ( 4.409 0.000 0.000) 4.409 3.860 ( 1.202 0.000 0.000) 1.202 3.864 ( 1.510 0.000 0.000) 1.510 3.888 ( 0.171 0.000 0.000) 0.171 3.931 ( -1.061 0.000 0.000) 1.061 3.944 ( 0.295 0.000 0.000) 0.295 3.956 ( -0.342 0.000 0.000) 0.342 3.963 ( -0.486 0.000 0.000) 0.486 3.980 ( -1.086 0.000 0.000) 1.086 4.003 ( -1.992 0.000 0.000) 1.992 4.124 ( 7.955 0.000 0.000) 7.955 4.225 ( 9.795 0.000 0.000) 9.795 4.408 ( -4.120 0.000 0.000) 4.120 4.433 ( -1.458 0.000 0.000) 1.458 4.570 ( 10.860 0.000 0.000) 10.860 5.020 ( -7.487 0.000 0.000) 7.487 5.887 ( -0.093 0.000 0.000) 0.093 5.888 ( -0.191 0.000 0.000) 0.191 5.934 ( 4.949 0.000 0.000) 4.949 5.938 ( 4.576 0.000 0.000) 4.576 5.980 ( 7.356 0.000 0.000) 7.356 6.244 ( -8.719 0.000 0.000) 8.719 6.263 ( -8.000 0.000 0.000) 8.000 6.363 ( 0.936 0.000 0.000) 0.936 6.391 ( -9.888 0.000 0.000) 9.888 6.434 ( -2.535 0.000 0.000) 2.535 6.511 ( 0.747 0.000 0.000) 0.747 6.513 ( 0.286 0.000 0.000) 0.286 6.613 ( 4.580 0.000 0.000) 4.580 6.691 ( -0.245 0.000 0.000) 0.245 6.693 ( 0.138 0.000 0.000) 0.138 6.701 ( 0.166 0.000 0.000) 0.166 6.804 ( -0.575 0.000 0.000) 0.575 6.837 ( -0.816 0.000 0.000) 0.816 6.854 ( 0.797 0.000 0.000) 0.797 6.907 ( -1.759 0.000 0.000) 1.759 6.927 ( 0.266 0.000 0.000) 0.266 6.941 ( -0.123 0.000 0.000) 0.123 7.006 ( 3.126 0.000 0.000) 3.126 7.063 ( 8.922 0.000 0.000) 8.922 7.137 ( -2.292 0.000 0.000) 2.292 7.197 ( 3.351 0.000 0.000) 3.351 7.210 ( 4.150 0.000 0.000) 4.150 7.343 ( -3.846 0.000 0.000) 3.846 7.355 ( -2.781 0.000 0.000) 2.781 7.363 ( -2.206 0.000 0.000) 2.206 7.386 ( 0.207 0.000 0.000) 0.207 7.389 ( 0.106 0.000 0.000) 0.106 7.994 ( 0.407 0.000 0.000) 0.407 8.014 ( -0.387 0.000 0.000) 0.387 8.020 ( 0.223 0.000 0.000) 0.223 8.022 ( 0.320 0.000 0.000) 0.320 8.037 ( -0.423 0.000 0.000) 0.423 8.038 ( -0.323 0.000 0.000) 0.323 8.041 ( -0.030 0.000 0.000) 0.030 8.044 ( -0.144 0.000 0.000) 0.144 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -7.609 0.000 0.000) 7.609 0.452 ( 7.609 0.000 0.000) 7.609 0.482 ( -10.815 0.000 0.000) 10.815 0.482 ( 10.815 0.000 0.000) 10.815 0.740 ( -4.296 0.000 0.000) 4.296 0.740 ( 4.296 0.000 0.000) 4.296 0.803 ( -1.902 0.000 0.000) 1.902 0.803 ( 1.902 0.000 0.000) 1.902 0.860 ( -1.866 0.000 0.000) 1.866 0.860 ( 1.866 0.000 0.000) 1.866 0.862 ( -0.130 0.000 0.000) 0.130 0.862 ( 0.130 0.000 0.000) 0.130 0.895 ( -1.383 0.000 0.000) 1.383 0.895 ( 1.383 0.000 0.000) 1.383 0.914 ( -0.829 0.000 0.000) 0.829 0.914 ( 0.829 0.000 0.000) 0.829 0.927 ( -0.626 0.000 0.000) 0.626 0.927 ( 0.626 0.000 0.000) 0.626 0.943 ( -0.071 0.000 0.000) 0.071 0.943 ( 0.071 0.000 0.000) 0.071 1.003 ( -0.702 0.000 0.000) 0.702 1.003 ( 0.702 0.000 0.000) 0.702 1.046 ( -1.506 0.000 0.000) 1.506 1.046 ( 1.506 0.000 0.000) 1.506 1.082 ( -2.686 0.000 0.000) 2.686 1.082 ( 2.686 0.000 0.000) 2.686 1.100 ( -1.751 0.000 0.000) 1.751 1.100 ( 1.751 0.000 0.000) 1.751 1.145 ( -8.387 0.000 0.000) 8.387 1.145 ( 8.387 0.000 0.000) 8.387 1.155 ( -2.613 0.000 0.000) 2.613 1.155 ( 2.613 0.000 0.000) 2.613 1.191 ( -1.133 0.000 0.000) 1.133 1.191 ( 1.133 0.000 0.000) 1.133 1.192 ( -0.776 0.000 0.000) 0.776 1.192 ( 0.776 0.000 0.000) 0.776 1.204 ( -1.704 0.000 0.000) 1.704 1.204 ( 1.704 0.000 0.000) 1.704 1.216 ( -5.927 0.000 0.000) 5.927 1.216 ( 5.927 0.000 0.000) 5.927 1.318 ( -0.125 0.000 0.000) 0.125 1.318 ( 0.125 0.000 0.000) 0.125 1.367 ( -0.748 0.000 0.000) 0.748 1.367 ( 0.748 0.000 0.000) 0.748 1.385 ( -3.304 0.000 0.000) 3.304 1.385 ( 3.304 0.000 0.000) 3.304 1.404 ( -1.870 0.000 0.000) 1.870 1.404 ( 1.870 0.000 0.000) 1.870 1.430 ( -1.735 0.000 0.000) 1.735 1.430 ( 1.735 0.000 0.000) 1.735 1.456 ( -6.941 0.000 0.000) 6.941 1.456 ( 6.941 0.000 0.000) 6.941 1.478 ( -3.008 0.000 0.000) 3.008 1.478 ( 3.008 0.000 0.000) 3.008 1.530 ( -3.159 0.000 0.000) 3.159 1.530 ( 3.159 0.000 0.000) 3.159 1.543 ( -4.895 0.000 0.000) 4.895 1.543 ( 4.895 0.000 0.000) 4.895 1.576 ( -2.049 0.000 0.000) 2.049 1.576 ( 2.049 0.000 0.000) 2.049 1.621 ( -1.660 0.000 0.000) 1.660 1.621 ( 1.660 0.000 0.000) 1.660 1.649 ( -1.402 0.000 0.000) 1.402 1.649 ( 1.402 0.000 0.000) 1.402 1.669 ( -2.534 0.000 0.000) 2.534 1.669 ( 2.534 0.000 0.000) 2.534 1.715 ( -0.063 0.000 0.000) 0.063 1.715 ( 0.063 0.000 0.000) 0.063 1.805 ( -2.791 0.000 0.000) 2.791 1.805 ( 2.791 0.000 0.000) 2.791 1.842 ( -1.978 0.000 0.000) 1.978 1.842 ( 1.978 0.000 0.000) 1.978 1.854 ( -1.802 0.000 0.000) 1.802 1.854 ( 1.802 0.000 0.000) 1.802 1.938 ( -0.089 0.000 0.000) 0.089 1.938 ( 0.089 0.000 0.000) 0.089 2.039 ( -3.629 0.000 0.000) 3.629 2.039 ( 3.629 0.000 0.000) 3.629 2.102 ( -3.993 0.000 0.000) 3.993 2.102 ( 3.993 0.000 0.000) 3.993 2.145 ( -5.683 0.000 0.000) 5.683 2.145 ( 5.683 0.000 0.000) 5.683 2.188 ( -1.224 0.000 0.000) 1.224 2.188 ( 1.224 0.000 0.000) 1.224 2.228 ( -3.866 0.000 0.000) 3.866 2.228 ( 3.866 0.000 0.000) 3.866 2.241 ( -2.280 0.000 0.000) 2.280 2.241 ( 2.280 0.000 0.000) 2.280 2.285 ( -1.237 0.000 0.000) 1.237 2.285 ( 1.237 0.000 0.000) 1.237 2.297 ( -3.300 0.000 0.000) 3.300 2.297 ( 3.300 0.000 0.000) 3.300 2.359 ( -1.057 0.000 0.000) 1.057 2.359 ( 1.057 0.000 0.000) 1.057 2.395 ( -5.580 0.000 0.000) 5.580 2.395 ( 5.580 0.000 0.000) 5.580 2.412 ( -1.559 0.000 0.000) 1.559 2.412 ( 1.559 0.000 0.000) 1.559 2.439 ( -0.452 0.000 0.000) 0.452 2.439 ( 0.452 0.000 0.000) 0.452 2.441 ( -1.640 0.000 0.000) 1.640 2.441 ( 1.640 0.000 0.000) 1.640 2.487 ( -2.614 0.000 0.000) 2.614 2.487 ( 2.614 0.000 0.000) 2.614 2.538 ( -1.661 0.000 0.000) 1.661 2.538 ( 1.661 0.000 0.000) 1.661 2.565 ( -2.488 0.000 0.000) 2.488 2.565 ( 2.488 0.000 0.000) 2.488 2.685 ( -0.513 0.000 0.000) 0.513 2.685 ( 0.513 0.000 0.000) 0.513 2.707 ( -5.984 0.000 0.000) 5.984 2.707 ( 5.984 0.000 0.000) 5.984 2.785 ( -2.662 0.000 0.000) 2.662 2.785 ( 2.662 0.000 0.000) 2.662 2.852 ( -1.826 0.000 0.000) 1.826 2.852 ( 1.826 0.000 0.000) 1.826 2.854 ( -0.464 0.000 0.000) 0.464 2.854 ( 0.464 0.000 0.000) 0.464 2.895 ( -0.664 0.000 0.000) 0.664 2.895 ( 0.664 0.000 0.000) 0.664 2.919 ( -2.278 0.000 0.000) 2.278 2.919 ( 2.278 0.000 0.000) 2.278 2.974 ( -4.077 0.000 0.000) 4.077 2.974 ( 4.077 0.000 0.000) 4.077 2.985 ( -0.525 0.000 0.000) 0.525 2.985 ( 0.525 0.000 0.000) 0.525 2.994 ( -5.427 0.000 0.000) 5.427 2.994 ( 5.427 0.000 0.000) 5.427 3.122 ( -2.212 0.000 0.000) 2.212 3.122 ( 2.212 0.000 0.000) 2.212 3.141 ( -0.824 0.000 0.000) 0.824 3.141 ( 0.824 0.000 0.000) 0.824 3.245 ( -0.739 0.000 0.000) 0.739 3.245 ( 0.739 0.000 0.000) 0.739 3.279 ( -1.011 0.000 0.000) 1.011 3.279 ( 1.011 0.000 0.000) 1.011 3.297 ( -0.127 0.000 0.000) 0.127 3.297 ( 0.127 0.000 0.000) 0.127 3.468 ( -6.712 0.000 0.000) 6.712 3.468 ( 6.712 0.000 0.000) 6.712 3.595 ( -2.226 0.000 0.000) 2.226 3.595 ( 2.226 0.000 0.000) 2.226 3.665 ( -0.744 0.000 0.000) 0.744 3.665 ( 0.744 0.000 0.000) 0.744 3.778 ( -0.060 0.000 0.000) 0.060 3.778 ( 0.060 0.000 0.000) 0.060 3.788 ( -0.510 0.000 0.000) 0.510 3.788 ( 0.510 0.000 0.000) 0.510 3.884 ( -0.768 0.000 0.000) 0.768 3.884 ( 0.768 0.000 0.000) 0.768 3.899 ( -1.573 0.000 0.000) 1.573 3.899 ( 1.573 0.000 0.000) 1.573 3.933 ( -4.675 0.000 0.000) 4.675 3.933 ( 4.675 0.000 0.000) 4.675 3.953 ( -0.665 0.000 0.000) 0.665 3.953 ( 0.665 0.000 0.000) 0.665 3.959 ( -0.670 0.000 0.000) 0.670 3.959 ( 0.670 0.000 0.000) 0.670 4.289 ( -7.518 0.000 0.000) 7.518 4.289 ( 7.518 0.000 0.000) 7.518 4.373 ( -4.879 0.000 0.000) 4.879 4.373 ( 4.879 0.000 0.000) 4.879 4.815 ( -12.103 0.000 0.000) 12.103 4.815 ( 12.103 0.000 0.000) 12.103 5.886 ( -0.043 0.000 0.000) 0.043 5.886 ( 0.043 0.000 0.000) 0.043 6.068 ( -8.048 0.000 0.000) 8.048 6.068 ( 8.048 0.000 0.000) 8.048 6.080 ( -9.010 0.000 0.000) 9.010 6.080 ( 9.010 0.000 0.000) 9.010 6.171 ( -10.919 0.000 0.000) 10.919 6.171 ( 10.919 0.000 0.000) 10.919 6.391 ( -1.758 0.000 0.000) 1.758 6.391 ( 1.758 0.000 0.000) 1.758 6.518 ( -0.050 0.000 0.000) 0.050 6.518 ( 0.050 0.000 0.000) 0.050 6.674 ( -1.653 0.000 0.000) 1.653 6.674 ( 1.653 0.000 0.000) 1.653 6.698 ( -0.268 0.000 0.000) 0.268 6.698 ( 0.268 0.000 0.000) 0.268 6.816 ( -1.136 0.000 0.000) 1.136 6.816 ( 1.136 0.000 0.000) 1.136 6.876 ( -1.337 0.000 0.000) 1.337 6.876 ( 1.337 0.000 0.000) 1.337 6.934 ( -0.423 0.000 0.000) 0.423 6.934 ( 0.423 0.000 0.000) 0.423 7.075 ( -3.551 0.000 0.000) 3.551 7.075 ( 3.551 0.000 0.000) 3.551 7.230 ( -7.182 0.000 0.000) 7.182 7.230 ( 7.182 0.000 0.000) 7.182 7.280 ( -4.332 0.000 0.000) 4.332 7.280 ( 4.332 0.000 0.000) 4.332 7.298 ( -4.110 0.000 0.000) 4.110 7.298 ( 4.110 0.000 0.000) 4.110 7.390 ( -0.083 0.000 0.000) 0.083 7.390 ( 0.083 0.000 0.000) 0.083 8.004 ( -0.561 0.000 0.000) 0.561 8.004 ( 0.561 0.000 0.000) 0.561 8.027 ( -0.454 0.000 0.000) 0.454 8.027 ( 0.454 0.000 0.000) 0.454 8.030 ( -0.456 0.000 0.000) 0.456 8.030 ( 0.456 0.000 0.000) 0.456 8.042 ( -0.080 0.000 0.000) 0.080 8.042 ( 0.080 0.000 0.000) 0.080 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 8.009 8.259 0.000) 11.505 0.414 ( 9.323 9.104 0.000) 13.030 0.561 ( 4.197 6.827 0.000) 8.014 0.694 ( 0.881 -4.715 0.000) 4.796 0.726 ( 1.866 4.161 0.000) 4.560 0.745 ( -3.069 1.214 0.000) 3.300 0.753 ( 2.660 3.980 0.000) 4.787 0.761 ( 4.079 -4.335 0.000) 5.952 0.818 ( -2.976 -1.171 0.000) 3.198 0.834 ( -0.439 0.522 0.000) 0.682 0.846 ( -0.826 -2.489 0.000) 2.623 0.859 ( 2.855 0.824 0.000) 2.971 0.891 ( -0.022 2.030 0.000) 2.030 0.893 ( -2.938 -3.674 0.000) 4.704 0.906 ( -0.983 0.042 0.000) 0.984 0.914 ( -2.077 0.424 0.000) 2.120 0.931 ( -1.097 -0.401 0.000) 1.168 0.946 ( 0.422 -1.660 0.000) 1.713 0.954 ( -3.282 -0.060 0.000) 3.282 0.961 ( 3.433 0.723 0.000) 3.508 0.975 ( -1.792 0.873 0.000) 1.993 0.999 ( 2.165 -0.656 0.000) 2.262 1.000 ( 0.133 -0.189 0.000) 0.231 1.033 ( 2.405 3.810 0.000) 4.505 1.058 ( 0.063 -0.996 0.000) 0.998 1.058 ( -1.971 -0.824 0.000) 2.137 1.084 ( 2.126 1.024 0.000) 2.360 1.093 ( 0.693 1.559 0.000) 1.706 1.127 ( -0.757 0.920 0.000) 1.192 1.127 ( -0.235 1.145 0.000) 1.169 1.163 ( 2.105 -0.024 0.000) 2.105 1.178 ( 1.140 2.601 0.000) 2.840 1.180 ( 0.420 0.245 0.000) 0.486 1.186 ( 5.428 2.239 0.000) 5.872 1.195 ( 0.358 2.407 0.000) 2.434 1.203 ( 2.605 -0.745 0.000) 2.709 1.223 ( 1.116 1.211 0.000) 1.647 1.236 ( 1.067 0.361 0.000) 1.126 1.252 ( -0.904 -0.235 0.000) 0.934 1.285 ( -1.722 2.739 0.000) 3.235 1.308 ( 3.537 -0.320 0.000) 3.551 1.334 ( -0.053 2.160 0.000) 2.161 1.338 ( 0.726 -0.511 0.000) 0.888 1.361 ( 1.841 -0.293 0.000) 1.864 1.362 ( -3.550 0.754 0.000) 3.629 1.391 ( 1.221 3.142 0.000) 3.370 1.392 ( 1.982 -0.508 0.000) 2.046 1.404 ( 3.180 0.368 0.000) 3.201 1.417 ( 1.932 -0.591 0.000) 2.020 1.430 ( -2.851 0.356 0.000) 2.873 1.444 ( 0.160 0.253 0.000) 0.299 1.450 ( 0.997 2.413 0.000) 2.611 1.469 ( 2.602 -0.871 0.000) 2.744 1.488 ( 0.579 1.496 0.000) 1.604 1.521 ( -2.969 -0.515 0.000) 3.013 1.541 ( -1.721 -0.745 0.000) 1.876 1.560 ( 0.953 -2.613 0.000) 2.782 1.580 ( -1.648 -0.232 0.000) 1.665 1.587 ( 0.955 0.329 0.000) 1.010 1.592 ( -0.361 0.189 0.000) 0.408 1.614 ( -3.428 0.242 0.000) 3.436 1.615 ( 1.338 -2.072 0.000) 2.467 1.635 ( -1.258 0.935 0.000) 1.567 1.679 ( 3.048 -0.496 0.000) 3.088 1.682 ( -1.502 -0.506 0.000) 1.585 1.695 ( 0.464 1.227 0.000) 1.312 1.697 ( -0.504 2.320 0.000) 2.374 1.726 ( 1.917 -0.757 0.000) 2.061 1.750 ( 2.087 2.684 0.000) 3.400 1.818 ( 0.901 0.402 0.000) 0.986 1.830 ( -1.058 -1.302 0.000) 1.678 1.842 ( -1.862 -0.396 0.000) 1.903 1.845 ( -0.278 -1.935 0.000) 1.955 1.892 ( 1.042 1.574 0.000) 1.887 1.906 ( 0.538 -1.865 0.000) 1.941 1.916 ( -0.622 1.282 0.000) 1.425 1.999 ( 1.890 1.580 0.000) 2.463 2.079 ( 2.788 0.901 0.000) 2.930 2.088 ( 0.724 2.765 0.000) 2.858 2.130 ( 3.138 -0.816 0.000) 3.243 2.133 ( -2.258 2.920 0.000) 3.692 2.166 ( -0.115 -1.048 0.000) 1.055 2.167 ( -0.008 1.851 0.000) 1.851 2.177 ( 0.400 1.269 0.000) 1.331 2.195 ( 3.189 -1.241 0.000) 3.422 2.222 ( 0.988 2.297 0.000) 2.501 2.269 ( 1.226 -0.150 0.000) 1.235 2.288 ( -3.165 0.411 0.000) 3.191 2.297 ( 0.556 -0.946 0.000) 1.097 2.310 ( 1.885 1.133 0.000) 2.200 2.313 ( -3.846 -1.577 0.000) 4.156 2.350 ( -0.810 -2.801 0.000) 2.915 2.365 ( -1.514 -1.702 0.000) 2.277 2.372 ( 0.506 3.321 0.000) 3.359 2.376 ( 0.806 -2.675 0.000) 2.793 2.386 ( -4.229 1.402 0.000) 4.455 2.399 ( -1.889 0.839 0.000) 2.067 2.427 ( 1.314 0.403 0.000) 1.374 2.428 ( 0.855 -1.672 0.000) 1.878 2.444 ( 0.709 -3.076 0.000) 3.157 2.444 ( -3.315 -0.764 0.000) 3.402 2.469 ( -0.713 0.354 0.000) 0.796 2.484 ( 0.783 -4.622 0.000) 4.688 2.488 ( -1.874 0.369 0.000) 1.910 2.515 ( 0.656 0.995 0.000) 1.192 2.532 ( -0.732 -1.422 0.000) 1.599 2.549 ( -0.085 -1.934 0.000) 1.936 2.562 ( 0.219 -2.013 0.000) 2.025 2.619 ( -0.323 3.575 0.000) 3.590 2.670 ( -1.845 -3.227 0.000) 3.717 2.704 ( -0.702 -2.022 0.000) 2.140 2.729 ( -0.319 2.304 0.000) 2.326 2.782 ( -2.320 -3.208 0.000) 3.959 2.814 ( 1.308 -0.498 0.000) 1.400 2.854 ( -0.937 1.171 0.000) 1.500 2.859 ( 0.416 -1.240 0.000) 1.308 2.872 ( 0.420 -1.206 0.000) 1.277 2.879 ( 0.700 -0.109 0.000) 0.708 2.897 ( -2.428 2.024 0.000) 3.161 2.897 ( 0.879 1.409 0.000) 1.660 2.910 ( 0.502 1.612 0.000) 1.689 2.921 ( -0.870 -3.873 0.000) 3.969 2.930 ( 2.422 0.867 0.000) 2.572 2.954 ( -3.625 1.062 0.000) 3.778 2.958 ( 2.950 0.973 0.000) 3.106 2.986 ( 0.344 -0.823 0.000) 0.891 3.045 ( -5.311 1.391 0.000) 5.490 3.054 ( 1.614 -2.343 0.000) 2.845 3.074 ( -4.085 -0.167 0.000) 4.088 3.119 ( 0.365 0.768 0.000) 0.850 3.119 ( 1.045 -3.520 0.000) 3.672 3.154 ( -1.485 -1.134 0.000) 1.868 3.243 ( -1.387 -0.892 0.000) 1.649 3.252 ( 0.327 -1.629 0.000) 1.661 3.260 ( -1.106 -0.156 0.000) 1.117 3.281 ( -0.805 -0.410 0.000) 0.904 3.300 ( -1.557 -1.955 0.000) 2.499 3.310 ( -4.394 -1.036 0.000) 4.515 3.335 ( -0.187 -4.237 0.000) 4.241 3.510 ( -6.077 -6.451 0.000) 8.863 3.575 ( -2.426 -2.774 0.000) 3.685 3.638 ( -0.045 -1.703 0.000) 1.704 3.642 ( -1.569 0.086 0.000) 1.571 3.663 ( -1.147 -1.097 0.000) 1.587 3.778 ( 0.156 0.068 0.000) 0.170 3.779 ( 0.028 0.307 0.000) 0.309 3.781 ( 0.203 0.012 0.000) 0.203 3.795 ( -0.250 -0.267 0.000) 0.365 3.864 ( 0.720 0.814 0.000) 1.087 3.867 ( 1.372 1.882 0.000) 2.329 3.906 ( 1.020 0.510 0.000) 1.140 3.911 ( 6.333 6.945 0.000) 9.399 3.927 ( -0.165 -0.816 0.000) 0.833 3.939 ( -0.392 0.193 0.000) 0.437 3.942 ( -1.011 -0.579 0.000) 1.165 3.960 ( 0.313 0.238 0.000) 0.393 3.978 ( -0.467 -0.580 0.000) 0.745 4.107 ( -1.843 8.011 0.000) 8.221 4.135 ( 9.245 -1.628 0.000) 9.388 4.311 ( 6.724 7.857 0.000) 10.341 4.387 ( -2.301 -3.834 0.000) 4.471 4.536 ( -3.352 10.367 0.000) 10.895 4.545 ( 9.847 -2.600 0.000) 10.184 4.952 ( -6.618 -6.621 0.000) 9.361 5.913 ( 1.643 1.614 0.000) 2.303 5.930 ( 4.105 -0.049 0.000) 4.105 5.936 ( -0.127 4.534 0.000) 4.535 6.002 ( 6.445 3.141 0.000) 7.169 6.007 ( 3.450 6.242 0.000) 7.132 6.174 ( -5.859 -4.851 0.000) 7.606 6.280 ( 1.767 -7.281 0.000) 7.492 6.289 ( -6.792 0.735 0.000) 6.832 6.350 ( -6.160 -2.872 0.000) 6.797 6.396 ( 0.540 -9.636 0.000) 9.651 6.448 ( -5.598 0.914 0.000) 5.672 6.497 ( -6.715 -1.098 0.000) 6.804 6.602 ( 4.082 0.223 0.000) 4.088 6.677 ( 0.491 -2.652 0.000) 2.697 6.687 ( -0.626 0.174 0.000) 0.650 6.704 ( 0.133 -0.242 0.000) 0.277 6.808 ( 0.436 0.086 0.000) 0.445 6.847 ( 0.940 -0.736 0.000) 1.194 6.854 ( -0.802 3.337 0.000) 3.432 6.905 ( -1.693 -0.268 0.000) 1.714 6.991 ( 4.094 2.959 0.000) 5.051 7.006 ( 4.768 1.408 0.000) 4.971 7.058 ( -0.546 8.649 0.000) 8.666 7.074 ( 7.074 0.924 0.000) 7.134 7.167 ( 3.175 -2.463 0.000) 4.019 7.182 ( -2.695 3.887 0.000) 4.730 7.231 ( 3.079 1.894 0.000) 3.615 7.326 ( -2.318 -3.105 0.000) 3.875 7.329 ( -3.326 -1.920 0.000) 3.841 7.358 ( 0.272 -2.693 0.000) 2.707 7.365 ( -2.190 0.136 0.000) 2.195 7.374 ( -0.840 -0.791 0.000) 1.154 7.998 ( 0.374 0.377 0.000) 0.531 8.017 ( -0.360 0.247 0.000) 0.436 8.018 ( 0.311 -0.390 0.000) 0.499 8.023 ( 0.170 0.268 0.000) 0.318 8.034 ( -0.317 -0.411 0.000) 0.519 8.037 ( -0.365 0.016 0.000) 0.365 8.038 ( -0.009 -0.301 0.000) 0.301 8.042 ( -0.173 -0.176 0.000) 0.246 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -6.179 5.036 0.000) 7.971 0.506 ( 6.179 5.036 0.000) 7.971 0.592 ( -7.345 7.092 0.000) 10.210 0.592 ( 7.345 7.092 0.000) 10.210 0.742 ( -1.346 0.182 0.000) 1.358 0.742 ( 1.346 0.182 0.000) 1.358 0.778 ( -0.201 -3.718 0.000) 3.723 0.778 ( 0.201 -3.718 0.000) 3.723 0.832 ( -1.211 -2.829 0.000) 3.077 0.832 ( 1.211 -2.829 0.000) 3.077 0.847 ( -0.589 -4.621 0.000) 4.659 0.847 ( 0.589 -4.621 0.000) 4.659 0.881 ( -2.199 0.451 0.000) 2.244 0.881 ( 2.199 0.451 0.000) 2.244 0.904 ( -0.199 -0.300 0.000) 0.360 0.904 ( 0.199 -0.300 0.000) 0.360 0.917 ( -0.252 0.550 0.000) 0.605 0.917 ( 0.252 0.550 0.000) 0.605 0.939 ( -2.502 0.967 0.000) 2.682 0.939 ( 2.502 0.967 0.000) 2.682 0.996 ( -0.017 -1.508 0.000) 1.508 0.996 ( 0.017 -1.508 0.000) 1.508 1.035 ( -0.680 -1.038 0.000) 1.241 1.035 ( 0.680 -1.038 0.000) 1.241 1.090 ( -0.881 2.668 0.000) 2.810 1.090 ( 0.881 2.668 0.000) 2.810 1.118 ( -1.624 0.475 0.000) 1.692 1.118 ( 1.624 0.475 0.000) 1.692 1.146 ( -4.621 1.869 0.000) 4.985 1.146 ( 4.621 1.869 0.000) 4.985 1.158 ( -2.389 0.416 0.000) 2.425 1.158 ( 2.389 0.416 0.000) 2.425 1.208 ( -3.237 3.071 0.000) 4.462 1.208 ( 3.237 3.071 0.000) 4.462 1.236 ( -0.470 3.716 0.000) 3.745 1.236 ( 0.470 3.716 0.000) 3.745 1.241 ( -0.249 1.940 0.000) 1.956 1.241 ( 0.249 1.940 0.000) 1.956 1.265 ( -2.616 2.709 0.000) 3.766 1.265 ( 2.616 2.709 0.000) 3.766 1.320 ( -6.039 -0.331 0.000) 6.048 1.320 ( 6.039 -0.331 0.000) 6.048 1.347 ( -1.750 0.646 0.000) 1.865 1.347 ( 1.750 0.646 0.000) 1.865 1.398 ( -4.005 -1.683 0.000) 4.344 1.398 ( 4.005 -1.683 0.000) 4.344 1.413 ( -0.430 1.646 0.000) 1.701 1.413 ( 0.430 1.646 0.000) 1.701 1.442 ( -3.742 -2.377 0.000) 4.434 1.442 ( 3.742 -2.377 0.000) 4.434 1.468 ( -3.378 1.220 0.000) 3.592 1.468 ( 3.378 1.220 0.000) 3.592 1.494 ( -4.590 2.824 0.000) 5.389 1.494 ( 4.590 2.824 0.000) 5.389 1.510 ( -4.613 -0.349 0.000) 4.626 1.510 ( 4.613 -0.349 0.000) 4.626 1.535 ( -3.349 -0.366 0.000) 3.369 1.535 ( 3.349 -0.366 0.000) 3.369 1.576 ( -1.332 -0.690 0.000) 1.500 1.576 ( 1.332 -0.690 0.000) 1.500 1.612 ( -0.895 -0.256 0.000) 0.931 1.612 ( 0.895 -0.256 0.000) 0.931 1.643 ( -1.742 -1.807 0.000) 2.510 1.643 ( 1.742 -1.807 0.000) 2.510 1.690 ( -0.424 3.346 0.000) 3.373 1.690 ( 0.424 3.346 0.000) 3.373 1.723 ( -0.978 0.080 0.000) 0.981 1.723 ( 0.978 0.080 0.000) 0.981 1.801 ( -1.691 -0.677 0.000) 1.822 1.801 ( 1.691 -0.677 0.000) 1.822 1.827 ( -0.134 -2.132 0.000) 2.136 1.827 ( 0.134 -2.132 0.000) 2.136 1.868 ( -2.721 1.327 0.000) 3.027 1.868 ( 2.721 1.327 0.000) 3.027 1.918 ( -0.116 -1.355 0.000) 1.360 1.918 ( 0.116 -1.355 0.000) 1.360 2.068 ( -3.760 2.787 0.000) 4.680 2.068 ( 3.760 2.787 0.000) 4.680 2.123 ( -2.781 2.121 0.000) 3.498 2.123 ( 2.781 2.121 0.000) 3.498 2.162 ( -6.632 1.627 0.000) 6.829 2.162 ( 6.632 1.627 0.000) 6.829 2.195 ( -2.075 0.112 0.000) 2.078 2.195 ( 2.075 0.112 0.000) 2.078 2.217 ( -4.047 0.421 0.000) 4.069 2.217 ( 4.047 0.421 0.000) 4.069 2.246 ( -0.826 -0.223 0.000) 0.855 2.246 ( 0.826 -0.223 0.000) 0.855 2.285 ( -3.131 0.649 0.000) 3.198 2.285 ( 3.131 0.649 0.000) 3.198 2.316 ( -1.967 -0.171 0.000) 1.974 2.316 ( 1.967 -0.171 0.000) 1.974 2.354 ( -1.736 -1.588 0.000) 2.353 2.354 ( 1.736 -1.588 0.000) 2.353 2.384 ( -0.204 0.840 0.000) 0.864 2.384 ( 0.204 0.840 0.000) 0.864 2.393 ( -1.183 -0.193 0.000) 1.198 2.393 ( 1.183 -0.193 0.000) 1.198 2.435 ( -1.440 -0.839 0.000) 1.666 2.435 ( 1.440 -0.839 0.000) 1.666 2.452 ( -0.386 0.160 0.000) 0.417 2.452 ( 0.386 0.160 0.000) 0.417 2.480 ( -0.917 -0.345 0.000) 0.980 2.480 ( 0.917 -0.345 0.000) 0.980 2.512 ( -0.162 -1.791 0.000) 1.798 2.512 ( 0.162 -1.791 0.000) 1.798 2.581 ( -2.960 0.954 0.000) 3.110 2.581 ( 2.960 0.954 0.000) 3.110 2.640 ( -3.173 -4.514 0.000) 5.517 2.640 ( 3.173 -4.514 0.000) 5.517 2.706 ( -2.916 -5.685 0.000) 6.389 2.706 ( 2.916 -5.685 0.000) 6.389 2.791 ( -5.390 4.766 0.000) 7.195 2.791 ( 5.390 4.766 0.000) 7.195 2.844 ( -1.758 -1.096 0.000) 2.072 2.844 ( 1.758 -1.096 0.000) 2.072 2.874 ( -0.830 -1.119 0.000) 1.393 2.874 ( 0.830 -1.119 0.000) 1.393 2.888 ( -0.216 1.980 0.000) 1.992 2.888 ( 0.216 1.980 0.000) 1.992 2.920 ( -0.833 0.241 0.000) 0.867 2.920 ( 0.833 0.241 0.000) 0.867 2.930 ( -3.353 0.089 0.000) 3.354 2.930 ( 3.353 0.089 0.000) 3.354 2.987 ( -1.128 -0.277 0.000) 1.162 2.987 ( 1.128 -0.277 0.000) 1.162 3.003 ( -3.044 0.664 0.000) 3.116 3.003 ( 3.044 0.664 0.000) 3.116 3.105 ( -2.905 -1.410 0.000) 3.229 3.105 ( 2.905 -1.410 0.000) 3.229 3.136 ( -0.053 -0.608 0.000) 0.610 3.136 ( 0.053 -0.608 0.000) 0.610 3.233 ( -0.742 -1.573 0.000) 1.739 3.233 ( 0.742 -1.573 0.000) 1.739 3.264 ( -0.683 -1.012 0.000) 1.221 3.264 ( 0.683 -1.012 0.000) 1.221 3.280 ( -0.833 -1.495 0.000) 1.712 3.280 ( 0.833 -1.495 0.000) 1.712 3.363 ( -4.549 -7.760 0.000) 8.995 3.363 ( 4.549 -7.760 0.000) 8.995 3.600 ( -2.259 0.557 0.000) 2.326 3.600 ( 2.259 0.557 0.000) 2.326 3.645 ( -0.710 -1.531 0.000) 1.687 3.645 ( 0.710 -1.531 0.000) 1.687 3.780 ( -0.016 0.189 0.000) 0.189 3.780 ( 0.016 0.189 0.000) 0.189 3.788 ( -0.398 -0.085 0.000) 0.407 3.788 ( 0.398 -0.085 0.000) 0.407 3.879 ( -0.293 0.399 0.000) 0.495 3.879 ( 0.293 0.399 0.000) 0.495 3.920 ( -0.008 1.369 0.000) 1.369 3.920 ( 0.008 1.369 0.000) 1.369 3.928 ( -0.331 -1.272 0.000) 1.314 3.928 ( 0.331 -1.272 0.000) 1.314 3.964 ( -0.767 -0.001 0.000) 0.767 3.964 ( 0.767 -0.001 0.000) 0.767 4.043 ( -4.700 8.014 0.000) 9.291 4.043 ( 4.700 8.014 0.000) 9.291 4.301 ( -6.455 -2.443 0.000) 6.901 4.301 ( 6.455 -2.443 0.000) 6.901 4.442 ( -5.789 8.515 0.000) 10.297 4.442 ( 5.789 8.515 0.000) 10.297 4.768 ( -10.975 -4.669 0.000) 11.927 4.768 ( 10.975 -4.669 0.000) 11.927 5.932 ( -0.397 4.019 0.000) 4.039 5.932 ( 0.397 4.019 0.000) 4.039 6.041 ( -6.600 -1.277 0.000) 6.722 6.041 ( 6.600 -1.277 0.000) 6.722 6.130 ( -8.035 3.447 0.000) 8.744 6.130 ( 8.035 3.447 0.000) 8.744 6.176 ( -9.888 0.806 0.000) 9.921 6.176 ( 9.888 0.806 0.000) 9.921 6.339 ( -4.250 -4.463 0.000) 6.163 6.339 ( 4.250 -4.463 0.000) 6.163 6.417 ( -1.822 -7.901 0.000) 8.109 6.417 ( 1.822 -7.901 0.000) 8.109 6.663 ( -1.955 0.059 0.000) 1.956 6.663 ( 1.955 0.059 0.000) 1.956 6.698 ( -0.871 -1.455 0.000) 1.695 6.698 ( 0.871 -1.455 0.000) 1.695 6.826 ( -1.408 1.945 0.000) 2.401 6.826 ( 1.408 1.945 0.000) 2.401 6.872 ( -1.471 -0.435 0.000) 1.534 6.872 ( 1.471 -0.435 0.000) 1.534 7.040 ( -1.376 7.393 0.000) 7.520 7.040 ( 1.376 7.393 0.000) 7.520 7.106 ( -4.634 3.011 0.000) 5.527 7.106 ( 4.634 3.011 0.000) 5.527 7.224 ( -6.744 -0.860 0.000) 6.799 7.224 ( 6.744 -0.860 0.000) 6.799 7.253 ( -4.553 -2.536 0.000) 5.212 7.253 ( 4.553 -2.536 0.000) 5.212 7.304 ( -3.673 0.440 0.000) 3.699 7.304 ( 3.673 0.440 0.000) 3.699 7.364 ( -0.301 -2.290 0.000) 2.310 7.364 ( 0.301 -2.290 0.000) 2.310 8.007 ( -0.518 0.309 0.000) 0.603 8.007 ( 0.518 0.309 0.000) 0.603 8.026 ( -0.441 -0.390 0.000) 0.589 8.026 ( 0.441 -0.390 0.000) 0.589 8.029 ( -0.380 0.134 0.000) 0.403 8.029 ( 0.380 0.134 0.000) 0.403 8.039 ( -0.112 -0.242 0.000) 0.267 8.039 ( 0.112 -0.242 0.000) 0.267 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 4.563 -9.362 0.000) 10.415 0.533 ( 4.563 9.362 0.000) 10.415 0.575 ( 8.063 -6.552 0.000) 10.390 0.575 ( 8.063 6.552 0.000) 10.390 0.723 ( -1.598 -4.102 0.000) 4.403 0.723 ( -1.598 4.102 0.000) 4.403 0.782 ( -2.208 -2.137 0.000) 3.073 0.782 ( -2.208 2.137 0.000) 3.073 0.814 ( -2.773 -2.913 0.000) 4.022 0.814 ( -2.773 2.913 0.000) 4.022 0.830 ( -2.412 -1.676 0.000) 2.937 0.830 ( -2.412 1.676 0.000) 2.937 0.885 ( -0.411 -2.796 0.000) 2.826 0.885 ( -0.411 2.796 0.000) 2.826 0.917 ( -1.174 -0.893 0.000) 1.475 0.917 ( -1.174 0.893 0.000) 1.475 0.935 ( 0.232 -0.803 0.000) 0.836 0.935 ( 0.232 0.803 0.000) 0.836 0.962 ( -2.481 -0.658 0.000) 2.567 0.962 ( -2.481 0.658 0.000) 2.567 0.974 ( 2.008 -1.224 0.000) 2.352 0.974 ( 2.008 1.224 0.000) 2.352 1.031 ( -1.376 -1.431 0.000) 1.985 1.031 ( -1.376 1.431 0.000) 1.985 1.108 ( 2.759 -0.975 0.000) 2.926 1.108 ( 2.759 0.975 0.000) 2.926 1.125 ( 1.516 -0.922 0.000) 1.774 1.125 ( 1.516 0.922 0.000) 1.774 1.144 ( -0.372 -2.867 0.000) 2.891 1.144 ( -0.372 2.867 0.000) 2.891 1.187 ( 4.046 -4.724 0.000) 6.220 1.187 ( 4.046 4.724 0.000) 6.220 1.192 ( -0.768 -3.021 0.000) 3.118 1.192 ( -0.768 3.021 0.000) 3.118 1.210 ( 3.241 -2.469 0.000) 4.074 1.210 ( 3.241 2.469 0.000) 4.074 1.227 ( 1.907 -0.802 0.000) 2.068 1.227 ( 1.907 0.802 0.000) 2.068 1.241 ( 2.753 -4.482 0.000) 5.260 1.241 ( 2.753 4.482 0.000) 5.260 1.356 ( 1.971 -2.172 0.000) 2.933 1.356 ( 1.971 2.172 0.000) 2.933 1.366 ( -1.279 -2.490 0.000) 2.800 1.366 ( -1.279 2.490 0.000) 2.800 1.402 ( 1.031 -3.227 0.000) 3.387 1.402 ( 1.031 3.227 0.000) 3.387 1.405 ( -0.163 -0.554 0.000) 0.577 1.405 ( -0.163 0.554 0.000) 0.577 1.417 ( -1.112 -1.865 0.000) 2.171 1.417 ( -1.112 1.865 0.000) 2.171 1.450 ( 2.347 -1.624 0.000) 2.854 1.450 ( 2.347 1.624 0.000) 2.854 1.511 ( 2.354 -2.562 0.000) 3.479 1.511 ( 2.354 2.562 0.000) 3.479 1.512 ( -3.357 -1.722 0.000) 3.773 1.512 ( -3.357 1.722 0.000) 3.773 1.548 ( -0.438 -2.010 0.000) 2.057 1.548 ( -0.438 2.010 0.000) 2.057 1.573 ( 1.979 -0.616 0.000) 2.073 1.573 ( 1.979 0.616 0.000) 2.073 1.609 ( -1.501 -1.038 0.000) 1.825 1.609 ( -1.501 1.038 0.000) 1.825 1.670 ( -1.862 -2.065 0.000) 2.780 1.670 ( -1.862 2.065 0.000) 2.780 1.699 ( 2.106 -1.863 0.000) 2.811 1.699 ( 2.106 1.863 0.000) 2.811 1.704 ( 1.641 -0.502 0.000) 1.716 1.704 ( 1.641 0.502 0.000) 1.716 1.792 ( -0.846 -1.678 0.000) 1.879 1.792 ( -0.846 1.678 0.000) 1.879 1.821 ( -2.042 -0.698 0.000) 2.158 1.821 ( -2.042 0.698 0.000) 2.158 1.859 ( 0.738 -2.610 0.000) 2.712 1.859 ( 0.738 2.610 0.000) 2.712 1.925 ( -0.773 -1.026 0.000) 1.284 1.925 ( -0.773 1.026 0.000) 1.284 2.053 ( 2.297 -2.354 0.000) 3.289 2.053 ( 2.297 2.354 0.000) 3.289 2.144 ( 1.149 -2.397 0.000) 2.658 2.144 ( 1.149 2.397 0.000) 2.658 2.165 ( 3.979 -1.982 0.000) 4.445 2.165 ( 3.979 1.982 0.000) 4.445 2.186 ( -1.041 -1.071 0.000) 1.493 2.186 ( -1.041 1.071 0.000) 1.493 2.231 ( -0.254 -3.539 0.000) 3.548 2.231 ( -0.254 3.539 0.000) 3.548 2.270 ( 2.932 -1.804 0.000) 3.443 2.270 ( 2.932 1.804 0.000) 3.443 2.280 ( -1.699 -2.303 0.000) 2.862 2.280 ( -1.699 2.303 0.000) 2.862 2.316 ( 2.242 -2.137 0.000) 3.097 2.316 ( 2.242 2.137 0.000) 3.097 2.327 ( -1.889 -2.034 0.000) 2.776 2.327 ( -1.889 2.034 0.000) 2.776 2.390 ( -0.234 -3.835 0.000) 3.842 2.390 ( -0.234 3.835 0.000) 3.842 2.411 ( -1.431 -1.749 0.000) 2.260 2.411 ( -1.431 1.749 0.000) 2.260 2.423 ( -0.104 -1.464 0.000) 1.468 2.423 ( -0.104 1.464 0.000) 1.468 2.438 ( -0.086 -1.384 0.000) 1.386 2.438 ( -0.086 1.384 0.000) 1.386 2.492 ( -1.001 -2.105 0.000) 2.331 2.492 ( -1.001 2.105 0.000) 2.331 2.525 ( -1.064 -1.574 0.000) 1.900 2.525 ( -1.064 1.574 0.000) 1.900 2.545 ( -1.004 -1.916 0.000) 2.163 2.545 ( -1.004 1.916 0.000) 2.163 2.644 ( -4.596 -4.583 0.000) 6.491 2.644 ( -4.596 4.583 0.000) 6.491 2.660 ( -2.176 -1.517 0.000) 2.653 2.660 ( -2.176 1.517 0.000) 2.653 2.816 ( 2.574 -1.965 0.000) 3.239 2.816 ( 2.574 1.965 0.000) 3.239 2.844 ( 0.182 -1.835 0.000) 1.844 2.844 ( 0.182 1.835 0.000) 1.844 2.857 ( -0.093 -0.741 0.000) 0.747 2.857 ( -0.093 0.741 0.000) 0.747 2.909 ( -0.662 -0.934 0.000) 1.145 2.909 ( -0.662 0.934 0.000) 1.145 2.921 ( 1.673 -0.856 0.000) 1.879 2.921 ( 1.673 0.856 0.000) 1.879 2.977 ( -0.204 -1.473 0.000) 1.488 2.977 ( -0.204 1.473 0.000) 1.488 2.981 ( -0.457 -0.918 0.000) 1.025 2.981 ( -0.457 0.918 0.000) 1.025 3.022 ( 3.055 -2.828 0.000) 4.163 3.022 ( 3.055 2.828 0.000) 4.163 3.078 ( -4.254 -0.795 0.000) 4.328 3.078 ( -4.254 0.795 0.000) 4.328 3.134 ( -0.662 -1.169 0.000) 1.344 3.134 ( -0.662 1.169 0.000) 1.344 3.229 ( -1.173 -0.316 0.000) 1.215 3.229 ( -1.173 0.316 0.000) 1.215 3.269 ( -1.195 -0.952 0.000) 1.528 3.269 ( -1.195 0.952 0.000) 1.528 3.287 ( -0.846 -0.899 0.000) 1.235 3.287 ( -0.846 0.899 0.000) 1.235 3.341 ( -8.194 -5.824 0.000) 10.053 3.341 ( -8.194 5.824 0.000) 10.053 3.597 ( 0.504 -2.110 0.000) 2.170 3.597 ( 0.504 2.110 0.000) 2.170 3.647 ( -1.446 -0.507 0.000) 1.533 3.647 ( -1.446 0.507 0.000) 1.533 3.780 ( 0.205 -0.107 0.000) 0.231 3.780 ( 0.205 0.107 0.000) 0.231 3.787 ( -0.100 -0.438 0.000) 0.449 3.787 ( -0.100 0.438 0.000) 0.449 3.890 ( 0.486 -1.433 0.000) 1.513 3.890 ( 0.486 1.433 0.000) 1.513 3.900 ( 0.136 -1.560 0.000) 1.566 3.900 ( 0.136 1.560 0.000) 1.566 3.948 ( -0.158 -0.537 0.000) 0.560 3.948 ( -0.158 0.537 0.000) 0.560 3.956 ( -0.261 -1.290 0.000) 1.316 3.956 ( -0.261 1.290 0.000) 1.316 4.059 ( 8.547 -5.732 0.000) 10.291 4.059 ( 8.547 5.732 0.000) 10.291 4.271 ( -1.894 -7.411 0.000) 7.650 4.271 ( -1.894 7.411 0.000) 7.650 4.460 ( 7.605 -5.999 0.000) 9.687 4.460 ( 7.605 5.999 0.000) 9.687 4.767 ( -4.769 -11.157 0.000) 12.133 4.767 ( -4.769 11.157 0.000) 12.133 5.928 ( 3.770 -0.215 0.000) 3.776 5.928 ( 3.770 0.215 0.000) 3.776 6.054 ( -1.388 -6.568 0.000) 6.713 6.054 ( -1.388 6.568 0.000) 6.713 6.116 ( 3.516 -7.552 0.000) 8.330 6.116 ( 3.516 7.552 0.000) 8.330 6.185 ( 1.675 -10.142 0.000) 10.280 6.185 ( 1.675 10.142 0.000) 10.280 6.305 ( -5.822 -1.322 0.000) 5.970 6.305 ( -5.822 1.322 0.000) 5.970 6.472 ( -8.996 -1.347 0.000) 9.097 6.472 ( -8.996 1.347 0.000) 9.097 6.627 ( 1.841 -2.006 0.000) 2.723 6.627 ( 1.841 2.006 0.000) 2.723 6.694 ( -0.469 -0.490 0.000) 0.679 6.694 ( -0.469 0.490 0.000) 0.679 6.826 ( 1.067 -1.207 0.000) 1.611 6.826 ( 1.067 1.207 0.000) 1.611 6.894 ( -1.181 -0.934 0.000) 1.506 6.894 ( -1.181 0.934 0.000) 1.506 7.030 ( 8.015 -0.786 0.000) 8.054 7.030 ( 8.015 0.786 0.000) 8.054 7.109 ( 3.124 -2.785 0.000) 4.185 7.109 ( 3.124 2.785 0.000) 4.185 7.220 ( -1.131 -6.864 0.000) 6.956 7.220 ( -1.131 6.864 0.000) 6.956 7.268 ( -3.025 -3.905 0.000) 4.940 7.268 ( -3.025 3.905 0.000) 4.940 7.289 ( 0.964 -3.636 0.000) 3.762 7.289 ( 0.964 3.636 0.000) 3.762 7.367 ( -2.058 -0.094 0.000) 2.060 7.367 ( -2.058 0.094 0.000) 2.060 8.008 ( 0.323 -0.543 0.000) 0.632 8.008 ( 0.323 0.543 0.000) 0.632 8.024 ( -0.318 -0.468 0.000) 0.565 8.024 ( -0.318 0.468 0.000) 0.565 8.030 ( 0.063 -0.405 0.000) 0.410 8.030 ( 0.063 0.405 0.000) 0.410 8.039 ( -0.258 -0.138 0.000) 0.292 8.039 ( -0.258 0.138 0.000) 0.292 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -3.832 -6.451 0.000) 7.504 0.632 ( 3.832 -6.451 0.000) 7.504 0.632 ( -3.832 6.451 0.000) 7.504 0.632 ( 3.832 6.451 0.000) 7.504 0.721 ( -3.129 -4.794 0.000) 5.725 0.721 ( 3.129 -4.794 0.000) 5.725 0.721 ( -3.129 4.794 0.000) 5.725 0.721 ( 3.129 4.794 0.000) 5.725 0.791 ( -0.820 -2.382 0.000) 2.519 0.791 ( 0.820 -2.382 0.000) 2.519 0.791 ( -0.820 2.382 0.000) 2.519 0.791 ( 0.820 2.382 0.000) 2.519 0.888 ( -0.899 -0.641 0.000) 1.105 0.888 ( 0.899 -0.641 0.000) 1.105 0.888 ( -0.899 0.641 0.000) 1.105 0.888 ( 0.899 0.641 0.000) 1.105 0.938 ( -0.395 -0.747 0.000) 0.845 0.938 ( 0.395 -0.747 0.000) 0.845 0.938 ( -0.395 0.747 0.000) 0.845 0.938 ( 0.395 0.747 0.000) 0.845 1.003 ( -1.207 -1.528 0.000) 1.948 1.003 ( 1.207 -1.528 0.000) 1.948 1.003 ( -1.207 1.528 0.000) 1.948 1.003 ( 1.207 1.528 0.000) 1.948 1.139 ( -0.416 -1.354 0.000) 1.416 1.139 ( 0.416 -1.354 0.000) 1.416 1.139 ( -0.416 1.354 0.000) 1.416 1.139 ( 0.416 1.354 0.000) 1.416 1.162 ( -1.959 -3.151 0.000) 3.710 1.162 ( 1.959 -3.151 0.000) 3.710 1.162 ( -1.959 3.151 0.000) 3.710 1.162 ( 1.959 3.151 0.000) 3.710 1.253 ( -0.245 -2.304 0.000) 2.317 1.253 ( 0.245 -2.304 0.000) 2.317 1.253 ( -0.245 2.304 0.000) 2.317 1.253 ( 0.245 2.304 0.000) 2.317 1.303 ( -4.547 -2.918 0.000) 5.403 1.303 ( 4.547 -2.918 0.000) 5.403 1.303 ( -4.547 2.918 0.000) 5.403 1.303 ( 4.547 2.918 0.000) 5.403 1.341 ( -6.522 -3.061 0.000) 7.204 1.341 ( -6.522 3.061 0.000) 7.204 1.341 ( 6.522 -3.061 0.000) 7.204 1.341 ( 6.522 3.061 0.000) 7.204 1.397 ( -1.662 -1.230 0.000) 2.068 1.397 ( 1.662 -1.230 0.000) 2.068 1.397 ( -1.662 1.230 0.000) 2.068 1.397 ( 1.662 1.230 0.000) 2.068 1.426 ( -2.939 -0.920 0.000) 3.079 1.426 ( -2.939 0.920 0.000) 3.079 1.426 ( 2.939 -0.920 0.000) 3.079 1.426 ( 2.939 0.920 0.000) 3.079 1.530 ( -2.984 -0.940 0.000) 3.129 1.530 ( -2.984 0.940 0.000) 3.129 1.530 ( 2.984 -0.940 0.000) 3.129 1.530 ( 2.984 0.940 0.000) 3.129 1.559 ( -2.653 -1.668 0.000) 3.134 1.559 ( 2.653 -1.668 0.000) 3.134 1.559 ( -2.653 1.668 0.000) 3.134 1.559 ( 2.653 1.668 0.000) 3.134 1.616 ( -2.400 -1.336 0.000) 2.747 1.616 ( 2.400 -1.336 0.000) 2.747 1.616 ( -2.400 1.336 0.000) 2.747 1.616 ( 2.400 1.336 0.000) 2.747 1.725 ( -0.273 -1.432 0.000) 1.458 1.725 ( 0.273 -1.432 0.000) 1.458 1.725 ( -0.273 1.432 0.000) 1.458 1.725 ( 0.273 1.432 0.000) 1.458 1.788 ( -0.675 -0.990 0.000) 1.198 1.788 ( 0.675 -0.990 0.000) 1.198 1.788 ( -0.675 0.990 0.000) 1.198 1.788 ( 0.675 0.990 0.000) 1.198 1.893 ( -2.302 -1.151 0.000) 2.574 1.893 ( 2.302 -1.151 0.000) 2.574 1.893 ( -2.302 1.151 0.000) 2.574 1.893 ( 2.302 1.151 0.000) 2.574 2.132 ( -4.172 -2.703 0.000) 4.971 2.132 ( 4.172 -2.703 0.000) 4.971 2.132 ( -4.172 2.703 0.000) 4.971 2.132 ( 4.172 2.703 0.000) 4.971 2.193 ( -4.296 -1.637 0.000) 4.597 2.193 ( -4.296 1.637 0.000) 4.597 2.193 ( 4.296 -1.637 0.000) 4.597 2.193 ( 4.296 1.637 0.000) 4.597 2.231 ( -1.483 -0.191 0.000) 1.495 2.231 ( -1.483 0.191 0.000) 1.495 2.231 ( 1.483 -0.191 0.000) 1.495 2.231 ( 1.483 0.191 0.000) 1.495 2.309 ( -0.937 -1.873 0.000) 2.094 2.309 ( 0.937 -1.873 0.000) 2.094 2.309 ( -0.937 1.873 0.000) 2.094 2.309 ( 0.937 1.873 0.000) 2.094 2.370 ( -2.562 -6.758 0.000) 7.227 2.370 ( 2.562 -6.758 0.000) 7.227 2.370 ( -2.562 6.758 0.000) 7.227 2.370 ( 2.562 6.758 0.000) 7.227 2.405 ( -1.429 -2.534 0.000) 2.909 2.405 ( 1.429 -2.534 0.000) 2.909 2.405 ( -1.429 2.534 0.000) 2.909 2.405 ( 1.429 2.534 0.000) 2.909 2.457 ( -1.784 -1.724 0.000) 2.481 2.457 ( 1.784 -1.724 0.000) 2.481 2.457 ( -1.784 1.724 0.000) 2.481 2.457 ( 1.784 1.724 0.000) 2.481 2.516 ( -1.223 -3.831 0.000) 4.022 2.516 ( 1.223 -3.831 0.000) 4.022 2.516 ( -1.223 3.831 0.000) 4.022 2.516 ( 1.223 3.831 0.000) 4.022 2.614 ( -1.740 -2.606 0.000) 3.133 2.614 ( 1.740 -2.606 0.000) 3.133 2.614 ( -1.740 2.606 0.000) 3.133 2.614 ( 1.740 2.606 0.000) 3.133 2.845 ( -0.826 -0.845 0.000) 1.182 2.845 ( 0.826 -0.845 0.000) 1.182 2.845 ( -0.826 0.845 0.000) 1.182 2.845 ( 0.826 0.845 0.000) 1.182 2.888 ( -2.233 -1.982 0.000) 2.986 2.888 ( 2.233 -1.982 0.000) 2.986 2.888 ( -2.233 1.982 0.000) 2.986 2.888 ( 2.233 1.982 0.000) 2.986 2.961 ( -2.185 -2.092 0.000) 3.024 2.961 ( 2.185 -2.092 0.000) 3.024 2.961 ( -2.185 2.092 0.000) 3.024 2.961 ( 2.185 2.092 0.000) 3.024 2.985 ( -2.382 -3.932 0.000) 4.597 2.985 ( 2.382 -3.932 0.000) 4.597 2.985 ( -2.382 3.932 0.000) 4.597 2.985 ( 2.382 3.932 0.000) 4.597 3.095 ( -3.489 -1.713 0.000) 3.886 3.095 ( -3.489 1.713 0.000) 3.886 3.095 ( 3.489 -1.713 0.000) 3.886 3.095 ( 3.489 1.713 0.000) 3.886 3.220 ( -1.043 -1.702 0.000) 1.996 3.220 ( 1.043 -1.702 0.000) 1.996 3.220 ( -1.043 1.702 0.000) 1.996 3.220 ( 1.043 1.702 0.000) 1.996 3.276 ( -0.132 -1.183 0.000) 1.190 3.276 ( 0.132 -1.183 0.000) 1.190 3.276 ( -0.132 1.183 0.000) 1.190 3.276 ( 0.132 1.183 0.000) 1.190 3.617 ( -1.400 -1.107 0.000) 1.785 3.617 ( 1.400 -1.107 0.000) 1.785 3.617 ( -1.400 1.107 0.000) 1.785 3.617 ( 1.400 1.107 0.000) 1.785 3.784 ( -0.192 -0.247 0.000) 0.313 3.784 ( 0.192 -0.247 0.000) 0.313 3.784 ( -0.192 0.247 0.000) 0.313 3.784 ( 0.192 0.247 0.000) 0.313 3.899 ( -0.296 -1.327 0.000) 1.360 3.899 ( 0.296 -1.327 0.000) 1.360 3.899 ( -0.296 1.327 0.000) 1.360 3.899 ( 0.296 1.327 0.000) 1.360 3.950 ( -0.295 -1.217 0.000) 1.252 3.950 ( 0.295 -1.217 0.000) 1.252 3.950 ( -0.295 1.217 0.000) 1.252 3.950 ( 0.295 1.217 0.000) 1.252 4.202 ( -5.205 -6.897 0.000) 8.641 4.202 ( 5.205 -6.897 0.000) 8.641 4.202 ( -5.205 6.897 0.000) 8.641 4.202 ( 5.205 6.897 0.000) 8.641 4.631 ( -8.317 -8.718 0.000) 12.048 4.631 ( 8.317 -8.718 0.000) 12.048 4.631 ( -8.317 8.718 0.000) 12.048 4.631 ( 8.317 8.718 0.000) 12.048 6.007 ( -3.381 -2.618 0.000) 4.276 6.007 ( 3.381 -2.618 0.000) 4.276 6.007 ( -3.381 2.618 0.000) 4.276 6.007 ( 3.381 2.618 0.000) 4.276 6.201 ( -4.352 -1.475 0.000) 4.595 6.201 ( -4.352 1.475 0.000) 4.595 6.201 ( 4.352 -1.475 0.000) 4.595 6.201 ( 4.352 1.475 0.000) 4.595 6.277 ( -8.209 -2.780 0.000) 8.667 6.277 ( -8.209 2.780 0.000) 8.667 6.277 ( 8.209 -2.780 0.000) 8.667 6.277 ( 8.209 2.780 0.000) 8.667 6.673 ( -1.780 -0.854 0.000) 1.974 6.673 ( -1.780 0.854 0.000) 1.974 6.673 ( 1.780 -0.854 0.000) 1.974 6.673 ( 1.780 0.854 0.000) 1.974 6.858 ( -1.926 -1.048 0.000) 2.193 6.858 ( 1.926 -1.048 0.000) 2.193 6.858 ( -1.926 1.048 0.000) 2.193 6.858 ( 1.926 1.048 0.000) 2.193 7.173 ( -4.875 -3.277 0.000) 5.874 7.173 ( 4.875 -3.277 0.000) 5.874 7.173 ( -4.875 3.277 0.000) 5.874 7.173 ( 4.875 3.277 0.000) 5.874 7.182 ( -4.213 -1.439 0.000) 4.452 7.182 ( -4.213 1.439 0.000) 4.452 7.182 ( 4.213 -1.439 0.000) 4.452 7.182 ( 4.213 1.439 0.000) 4.452 7.321 ( -2.149 -1.459 0.000) 2.597 7.321 ( 2.149 -1.459 0.000) 2.597 7.321 ( -2.149 1.459 0.000) 2.597 7.321 ( 2.149 1.459 0.000) 2.597 8.016 ( -0.453 -0.503 0.000) 0.677 8.016 ( 0.453 -0.503 0.000) 0.677 8.016 ( -0.453 0.503 0.000) 0.677 8.016 ( 0.453 0.503 0.000) 0.677 8.033 ( -0.223 -0.275 0.000) 0.353 8.033 ( 0.223 -0.275 0.000) 0.353 8.033 ( -0.223 0.275 0.000) 0.353 8.033 ( 0.223 0.275 0.000) 0.353 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 6.307 6.307 6.307) 10.924 0.461 ( 6.307 6.307 6.307) 10.924 0.620 ( 2.660 2.660 2.660) 4.607 0.720 ( -0.390 -0.390 -0.390) 0.676 0.720 ( -0.390 -0.390 -0.390) 0.676 0.731 ( 1.305 1.305 1.305) 2.261 0.792 ( -0.373 -0.373 -0.373) 0.646 0.792 ( -0.373 -0.373 -0.373) 0.646 0.804 ( -1.690 -1.690 -1.690) 2.926 0.830 ( -1.262 -1.262 -1.262) 2.187 0.830 ( -1.262 -1.262 -1.262) 2.187 0.851 ( 2.510 2.510 2.510) 4.348 0.876 ( -1.968 -1.968 -1.968) 3.409 0.876 ( -1.968 -1.968 -1.968) 3.409 0.890 ( -1.185 -1.185 -1.185) 2.052 0.897 ( -2.018 -2.018 -2.018) 3.495 0.897 ( -2.018 -2.018 -2.018) 3.495 0.908 ( -0.924 -0.924 -0.924) 1.600 0.950 ( -1.303 -1.303 -1.303) 2.257 0.950 ( -1.303 -1.303 -1.303) 2.257 0.982 ( 2.527 2.527 2.527) 4.376 1.014 ( -0.474 -0.474 -0.474) 0.822 1.015 ( 1.378 1.378 1.378) 2.387 1.015 ( 1.378 1.378 1.378) 2.387 1.080 ( 2.671 2.671 2.671) 4.627 1.083 ( 1.343 1.343 1.343) 2.326 1.083 ( 1.343 1.343 1.343) 2.326 1.119 ( 1.638 1.638 1.638) 2.837 1.143 ( 0.510 0.510 0.510) 0.884 1.143 ( 0.510 0.510 0.510) 0.884 1.165 ( 1.384 1.384 1.384) 2.396 1.165 ( 1.384 1.384 1.384) 2.396 1.188 ( 0.840 0.840 0.840) 1.455 1.215 ( 1.841 1.841 1.841) 3.189 1.215 ( 1.841 1.841 1.841) 3.189 1.217 ( 0.780 0.780 0.780) 1.351 1.245 ( 2.100 2.100 2.100) 3.637 1.245 ( 2.100 2.100 2.100) 3.637 1.270 ( -0.288 -0.288 -0.288) 0.499 1.315 ( 0.566 0.566 0.566) 0.980 1.315 ( 0.566 0.566 0.566) 0.980 1.328 ( 1.926 1.926 1.926) 3.336 1.369 ( 1.583 1.583 1.583) 2.741 1.373 ( -0.112 -0.112 -0.112) 0.195 1.373 ( -0.112 -0.112 -0.112) 0.195 1.387 ( 1.222 1.222 1.222) 2.116 1.398 ( 0.259 0.259 0.259) 0.449 1.398 ( 0.259 0.259 0.259) 0.449 1.437 ( 1.928 1.928 1.928) 3.340 1.437 ( 1.928 1.928 1.928) 3.340 1.458 ( 0.160 0.160 0.160) 0.277 1.458 ( 0.160 0.160 0.160) 0.277 1.492 ( 1.292 1.292 1.292) 2.238 1.500 ( 1.478 1.478 1.478) 2.560 1.524 ( -0.762 -0.762 -0.762) 1.320 1.524 ( -0.762 -0.762 -0.762) 1.320 1.558 ( -0.920 -0.920 -0.920) 1.593 1.558 ( -0.920 -0.920 -0.920) 1.593 1.598 ( 1.069 1.069 1.069) 1.852 1.602 ( -0.283 -0.283 -0.283) 0.490 1.602 ( -0.283 -0.283 -0.283) 0.490 1.657 ( -0.261 -0.261 -0.261) 0.451 1.657 ( -0.261 -0.261 -0.261) 0.451 1.658 ( 0.697 0.697 0.697) 1.207 1.691 ( 0.062 0.062 0.062) 0.108 1.691 ( 0.062 0.062 0.062) 0.108 1.700 ( 0.675 0.675 0.675) 1.170 1.734 ( 0.818 0.818 0.818) 1.417 1.734 ( 0.818 0.818 0.818) 1.417 1.797 ( -1.981 -1.981 -1.981) 3.430 1.826 ( -1.525 -1.525 -1.525) 2.642 1.827 ( -1.014 -1.014 -1.014) 1.757 1.827 ( -1.014 -1.014 -1.014) 1.757 1.893 ( 0.379 0.379 0.379) 0.657 1.901 ( -0.693 -0.693 -0.693) 1.200 1.901 ( -0.693 -0.693 -0.693) 1.200 2.042 ( 3.946 3.946 3.946) 6.835 2.106 ( 1.859 1.859 1.859) 3.220 2.106 ( 1.859 1.859 1.859) 3.220 2.121 ( -0.501 -0.501 -0.501) 0.867 2.155 ( 1.241 1.241 1.241) 2.149 2.155 ( 1.241 1.241 1.241) 2.149 2.170 ( 0.469 0.469 0.469) 0.813 2.194 ( 0.807 0.807 0.807) 1.398 2.215 ( 0.950 0.950 0.950) 1.645 2.215 ( 0.950 0.950 0.950) 1.645 2.292 ( -0.778 -0.778 -0.778) 1.347 2.295 ( 0.411 0.411 0.411) 0.712 2.295 ( 0.411 0.411 0.411) 0.712 2.306 ( -1.055 -1.055 -1.055) 1.827 2.306 ( -1.055 -1.055 -1.055) 1.827 2.322 ( -0.757 -0.757 -0.757) 1.312 2.360 ( 0.332 0.332 0.332) 0.576 2.360 ( 0.332 0.332 0.332) 0.576 2.388 ( -2.251 -2.251 -2.251) 3.898 2.403 ( 0.539 0.539 0.539) 0.933 2.403 ( 0.539 0.539 0.539) 0.933 2.430 ( 0.516 0.516 0.516) 0.893 2.433 ( -0.061 -0.061 -0.061) 0.106 2.433 ( -0.061 -0.061 -0.061) 0.106 2.452 ( -0.815 -0.815 -0.815) 1.412 2.452 ( -0.815 -0.815 -0.815) 1.412 2.498 ( -0.386 -0.386 -0.386) 0.669 2.498 ( -0.263 -0.263 -0.263) 0.456 2.498 ( -0.254 -0.254 -0.254) 0.439 2.537 ( -0.061 -0.061 -0.061) 0.106 2.545 ( -1.209 -1.209 -1.209) 2.094 2.545 ( -1.209 -1.209 -1.209) 2.094 2.573 ( 0.770 0.770 0.770) 1.334 2.670 ( -1.333 -1.333 -1.333) 2.308 2.670 ( -1.333 -1.333 -1.333) 2.308 2.683 ( -2.279 -2.279 -2.279) 3.948 2.809 ( -0.052 -0.052 -0.052) 0.090 2.809 ( -0.052 -0.052 -0.052) 0.090 2.854 ( -0.733 -0.733 -0.733) 1.269 2.854 ( -0.733 -0.733 -0.733) 1.269 2.865 ( -1.701 -1.701 -1.701) 2.945 2.895 ( 1.028 1.028 1.028) 1.781 2.899 ( 0.082 0.082 0.082) 0.141 2.899 ( 0.082 0.082 0.082) 0.141 2.922 ( -1.202 -1.202 -1.202) 2.082 2.929 ( 1.106 1.106 1.106) 1.916 2.929 ( 1.106 1.106 1.106) 1.916 2.948 ( 0.249 0.249 0.249) 0.432 2.970 ( -0.197 -0.197 -0.197) 0.341 2.970 ( -0.197 -0.197 -0.197) 0.341 3.022 ( -1.765 -1.765 -1.765) 3.057 3.022 ( -1.765 -1.765 -1.765) 3.057 3.070 ( -1.642 -1.642 -1.642) 2.843 3.070 ( -1.642 -1.642 -1.642) 2.843 3.112 ( 0.072 0.072 0.072) 0.124 3.127 ( -1.978 -1.978 -1.978) 3.426 3.217 ( -1.660 -1.660 -1.660) 2.875 3.247 ( -0.644 -0.644 -0.644) 1.116 3.247 ( -0.644 -0.644 -0.644) 1.116 3.270 ( -0.961 -0.961 -0.961) 1.664 3.278 ( -2.104 -2.104 -2.104) 3.644 3.278 ( -2.104 -2.104 -2.104) 3.644 3.307 ( -1.399 -1.399 -1.399) 2.423 3.404 ( -8.818 -8.818 -8.818) 15.274 3.571 ( 0.764 0.764 0.764) 1.324 3.631 ( -0.744 -0.744 -0.744) 1.288 3.631 ( -0.744 -0.744 -0.744) 1.288 3.647 ( -1.130 -1.130 -1.130) 1.958 3.780 ( 0.159 0.159 0.159) 0.275 3.780 ( 0.159 0.159 0.159) 0.275 3.783 ( 0.133 0.133 0.133) 0.231 3.794 ( -0.154 -0.154 -0.154) 0.266 3.871 ( 0.480 0.480 0.480) 0.832 3.871 ( 0.480 0.480 0.480) 0.832 3.917 ( 1.407 1.407 1.407) 2.437 3.921 ( -0.843 -0.843 -0.843) 1.461 3.921 ( -0.843 -0.843 -0.843) 1.461 3.951 ( 0.159 0.159 0.159) 0.275 3.951 ( 0.159 0.159 0.159) 0.275 3.980 ( -0.257 -0.257 -0.257) 0.445 4.014 ( 7.299 7.299 7.299) 12.642 4.195 ( 4.709 4.709 4.709) 8.156 4.195 ( 4.709 4.709 4.709) 8.156 4.337 ( 3.940 3.940 3.940) 6.825 4.463 ( 0.451 0.451 0.451) 0.781 4.526 ( 1.342 1.342 1.342) 2.324 4.526 ( 1.342 1.342 1.342) 2.324 4.890 ( -5.989 -5.989 -5.989) 10.373 5.946 ( 2.226 2.226 2.226) 3.856 5.946 ( 2.226 2.226 2.226) 3.856 6.004 ( 2.735 2.735 2.735) 4.737 6.004 ( 2.735 2.735 2.735) 4.737 6.039 ( 4.538 4.538 4.538) 7.860 6.181 ( -2.623 -2.623 -2.623) 4.543 6.181 ( -2.623 -2.623 -2.623) 4.543 6.322 ( -3.661 -3.661 -3.661) 6.341 6.322 ( -3.661 -3.661 -3.661) 6.341 6.345 ( -0.614 -0.614 -0.614) 1.064 6.467 ( -3.401 -3.401 -3.401) 5.891 6.467 ( -3.401 -3.401 -3.401) 5.891 6.489 ( -1.064 -1.064 -1.064) 1.842 6.622 ( -3.309 -3.309 -3.309) 5.731 6.622 ( -3.309 -3.309 -3.309) 5.731 6.683 ( -2.935 -2.935 -2.935) 5.084 6.851 ( 3.097 3.097 3.097) 5.365 6.900 ( 3.351 3.351 3.351) 5.805 6.900 ( 3.351 3.351 3.351) 5.805 7.011 ( 1.462 1.462 1.462) 2.532 7.015 ( 2.937 2.937 2.937) 5.087 7.015 ( 2.937 2.937 2.937) 5.087 7.086 ( 2.828 2.828 2.828) 4.899 7.086 ( 2.828 2.828 2.828) 4.899 7.168 ( 0.047 0.047 0.047) 0.082 7.212 ( 0.761 0.761 0.761) 1.319 7.212 ( 0.761 0.761 0.761) 1.319 7.321 ( -2.122 -2.122 -2.122) 3.676 7.323 ( -1.698 -1.698 -1.698) 2.942 7.323 ( -1.698 -1.698 -1.698) 2.942 7.349 ( -1.369 -1.369 -1.369) 2.372 7.349 ( -1.369 -1.369 -1.369) 2.372 8.001 ( 0.341 0.341 0.341) 0.590 8.019 ( 0.029 0.029 0.029) 0.049 8.019 ( 0.029 0.029 0.029) 0.049 8.020 ( 0.043 0.043 0.043) 0.075 8.033 ( -0.218 -0.218 -0.218) 0.377 8.034 ( -0.203 -0.203 -0.203) 0.352 8.034 ( -0.203 -0.203 -0.203) 0.352 8.040 ( -0.196 -0.196 -0.196) 0.340 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -5.156 3.549 4.583) 7.758 0.568 ( 5.156 3.549 4.583) 7.758 0.634 ( -7.629 3.624 3.390) 9.101 0.634 ( 7.629 3.624 3.390) 9.101 0.730 ( -2.732 0.408 -1.138) 2.987 0.730 ( 2.732 0.408 -1.138) 2.987 0.780 ( -1.991 -1.930 -0.720) 2.865 0.780 ( 1.991 -1.930 -0.720) 2.865 0.804 ( -1.647 -0.985 -2.578) 3.214 0.804 ( 1.647 -0.985 -2.578) 3.214 0.834 ( -2.209 -0.685 -3.133) 3.894 0.834 ( 2.209 -0.685 -3.133) 3.894 0.847 ( -1.520 -3.674 -0.401) 3.996 0.847 ( 1.520 -3.674 -0.401) 3.996 0.876 ( -0.589 -2.103 -2.590) 3.388 0.876 ( 0.589 -2.103 -2.590) 3.388 0.898 ( -1.012 -1.350 -0.963) 1.943 0.898 ( 1.012 -1.350 -0.963) 1.943 0.931 ( -1.419 -1.571 -1.453) 2.568 0.931 ( 1.419 -1.571 -1.453) 2.568 0.997 ( -0.441 1.300 1.495) 2.030 0.997 ( 0.441 1.300 1.495) 2.030 1.045 ( -0.754 1.222 1.141) 1.834 1.045 ( 0.754 1.222 1.141) 1.834 1.117 ( -0.597 0.156 0.587) 0.852 1.117 ( 0.597 0.156 0.587) 0.852 1.137 ( -2.255 1.430 2.783) 3.857 1.137 ( 2.255 1.430 2.783) 3.857 1.142 ( -0.281 0.222 0.221) 0.421 1.142 ( 0.281 0.222 0.221) 0.421 1.201 ( -1.156 1.295 1.665) 2.405 1.201 ( 1.156 1.295 1.665) 2.405 1.221 ( -0.789 2.682 -0.302) 2.812 1.221 ( 0.789 2.682 -0.302) 2.812 1.244 ( -1.407 3.923 3.306) 5.319 1.244 ( 1.407 3.923 3.306) 5.319 1.253 ( -2.916 1.286 2.777) 4.227 1.253 ( 2.916 1.286 2.777) 4.227 1.281 ( -2.181 2.910 1.040) 3.783 1.281 ( 2.181 2.910 1.040) 3.783 1.352 ( -4.249 -0.880 1.905) 4.739 1.352 ( 4.249 -0.880 1.905) 4.739 1.362 ( -0.719 0.231 0.913) 1.185 1.362 ( 0.719 0.231 0.913) 1.185 1.383 ( -1.363 0.687 -0.721) 1.688 1.383 ( 1.363 0.687 -0.721) 1.688 1.432 ( -2.039 0.073 1.045) 2.293 1.432 ( 2.039 0.073 1.045) 2.293 1.452 ( -2.161 1.453 0.406) 2.635 1.452 ( 2.161 1.453 0.406) 2.635 1.478 ( -2.405 1.390 1.121) 2.996 1.478 ( 2.405 1.390 1.121) 2.996 1.500 ( -0.518 1.974 -0.293) 2.061 1.500 ( 0.518 1.974 -0.293) 2.061 1.528 ( -1.447 -0.082 0.809) 1.659 1.528 ( 1.447 -0.082 0.809) 1.659 1.549 ( -2.037 -0.307 0.560) 2.135 1.549 ( 2.037 -0.307 0.560) 2.135 1.569 ( -0.968 0.543 1.832) 2.142 1.569 ( 0.968 0.543 1.832) 2.142 1.623 ( -1.520 -0.796 0.184) 1.726 1.623 ( 1.520 -0.796 0.184) 1.726 1.664 ( -0.957 0.610 0.363) 1.192 1.664 ( 0.957 0.610 0.363) 1.192 1.702 ( -0.275 -0.395 0.377) 0.612 1.702 ( 0.275 -0.395 0.377) 0.612 1.705 ( -1.839 1.147 -0.974) 2.376 1.705 ( 1.839 1.147 -0.974) 2.376 1.767 ( -1.668 -2.636 -1.660) 3.534 1.767 ( 1.668 -2.636 -1.660) 3.534 1.813 ( -0.720 -0.412 -1.282) 1.527 1.813 ( 0.720 -0.412 -1.282) 1.527 1.850 ( -3.479 -0.542 -1.070) 3.680 1.850 ( 3.479 -0.542 -1.070) 3.680 1.904 ( -0.403 -1.983 -1.475) 2.504 1.904 ( 0.403 -1.983 -1.475) 2.504 2.093 ( -1.614 3.242 2.517) 4.410 2.093 ( 1.614 3.242 2.517) 4.410 2.158 ( -2.099 1.764 2.193) 3.511 2.158 ( 2.099 1.764 2.193) 3.511 2.175 ( -1.524 0.782 1.106) 2.039 2.175 ( 1.524 0.782 1.106) 2.039 2.197 ( -0.741 0.829 0.600) 1.264 2.197 ( 0.741 0.829 0.600) 1.264 2.235 ( -1.640 0.407 -0.088) 1.692 2.235 ( 1.640 0.407 -0.088) 1.692 2.261 ( -0.993 -0.816 2.087) 2.451 2.261 ( 0.993 -0.816 2.087) 2.451 2.289 ( -0.782 0.550 -0.334) 1.013 2.289 ( 0.782 0.550 -0.334) 1.013 2.325 ( -3.195 1.172 2.095) 3.997 2.325 ( 3.195 1.172 2.095) 3.997 2.338 ( -1.191 0.227 -1.482) 1.914 2.338 ( 1.191 0.227 -1.482) 1.914 2.377 ( -0.447 0.585 1.367) 1.553 2.377 ( 0.447 0.585 1.367) 1.553 2.419 ( -0.925 0.110 0.416) 1.020 2.419 ( 0.925 0.110 0.416) 1.020 2.430 ( -0.526 0.194 0.167) 0.585 2.430 ( 0.526 0.194 0.167) 0.585 2.446 ( -0.854 0.484 -0.412) 1.065 2.446 ( 0.854 0.484 -0.412) 1.065 2.478 ( -1.386 -1.172 -0.841) 2.000 2.478 ( 1.386 -1.172 -0.841) 2.000 2.502 ( -0.934 -1.538 -0.783) 1.962 2.502 ( 0.934 -1.538 -0.783) 1.962 2.564 ( -1.677 1.241 -1.364) 2.493 2.564 ( 1.677 1.241 -1.364) 2.493 2.623 ( -2.612 -2.739 -1.646) 4.127 2.623 ( 2.612 -2.739 -1.646) 4.127 2.695 ( -5.599 3.341 -4.923) 8.170 2.695 ( 5.599 3.341 -4.923) 8.170 2.749 ( -6.096 -6.505 1.227) 8.999 2.749 ( 6.096 -6.505 1.227) 8.999 2.835 ( -0.660 -0.312 -0.373) 0.820 2.835 ( 0.660 -0.312 -0.373) 0.820 2.868 ( -0.607 -0.634 -1.005) 1.334 2.868 ( 0.607 -0.634 -1.005) 1.334 2.913 ( -0.172 -0.370 0.533) 0.671 2.913 ( 0.172 -0.370 0.533) 0.671 2.920 ( -0.859 0.704 0.824) 1.383 2.920 ( 0.859 0.704 0.824) 1.383 2.948 ( -0.081 0.343 2.012) 2.043 2.948 ( 0.081 0.343 2.012) 2.043 2.994 ( -2.022 -0.171 0.093) 2.032 2.994 ( 2.022 -0.171 0.093) 2.032 3.001 ( -1.812 -0.075 0.292) 1.837 3.001 ( 1.812 -0.075 0.292) 1.837 3.063 ( -1.144 -1.695 -4.573) 5.009 3.063 ( 1.144 -1.695 -4.573) 5.009 3.100 ( -1.422 -3.717 -3.253) 5.140 3.100 ( 1.422 -3.717 -3.253) 5.140 3.211 ( -1.885 -2.179 -1.765) 3.379 3.211 ( 1.885 -2.179 -1.765) 3.379 3.245 ( -0.241 -0.821 -2.351) 2.502 3.245 ( 0.241 -0.821 -2.351) 2.502 3.258 ( -0.282 -2.769 -1.205) 3.033 3.258 ( 0.282 -2.769 -1.205) 3.033 3.292 ( -0.890 -2.487 -3.210) 4.157 3.292 ( 0.890 -2.487 -3.210) 4.157 3.599 ( -1.732 0.271 0.111) 1.756 3.599 ( 1.732 0.271 0.111) 1.756 3.631 ( -0.406 -1.228 -1.090) 1.692 3.631 ( 0.406 -1.228 -1.090) 1.692 3.782 ( -0.051 0.200 0.226) 0.306 3.782 ( 0.051 0.200 0.226) 0.306 3.788 ( -0.327 0.035 0.002) 0.329 3.788 ( 0.327 0.035 0.002) 0.329 3.881 ( -0.149 -0.097 0.210) 0.275 3.881 ( 0.149 -0.097 0.210) 0.275 3.906 ( -0.127 -0.417 -0.913) 1.012 3.906 ( 0.127 -0.417 -0.913) 1.012 3.942 ( -0.844 0.540 1.024) 1.433 3.942 ( 0.844 0.540 1.024) 1.433 3.966 ( -0.879 0.227 -0.006) 0.908 3.966 ( 0.879 0.227 -0.006) 0.908 4.149 ( -5.157 7.477 8.239) 12.263 4.149 ( 5.157 7.477 8.239) 12.263 4.360 ( -7.481 4.314 1.969) 8.857 4.360 ( 7.481 4.314 1.969) 8.857 4.448 ( -5.309 1.411 3.174) 6.344 4.448 ( 5.309 1.411 3.174) 6.344 4.721 ( -10.203 -4.467 -4.573) 12.040 4.721 ( 10.203 -4.467 -4.573) 12.040 5.971 ( -0.421 3.715 3.422) 5.068 5.971 ( 0.421 3.715 3.422) 5.068 6.057 ( -4.817 0.040 0.840) 4.890 6.057 ( 4.817 0.040 0.840) 4.890 6.139 ( -5.445 2.217 1.413) 6.047 6.139 ( 5.445 2.217 1.413) 6.047 6.186 ( -7.943 0.483 1.308) 8.064 6.186 ( 7.943 0.483 1.308) 8.064 6.283 ( -0.363 -2.027 -4.020) 4.517 6.283 ( 0.363 -2.027 -4.020) 4.517 6.430 ( -1.325 -5.866 -1.946) 6.320 6.430 ( 1.325 -5.866 -1.946) 6.320 6.536 ( -3.508 -2.520 -5.777) 7.214 6.536 ( 3.508 -2.520 -5.777) 7.214 6.629 ( -1.918 -5.272 -4.555) 7.226 6.629 ( 1.918 -5.272 -4.555) 7.226 6.899 ( -1.322 5.376 4.899) 7.392 6.899 ( 1.322 5.376 4.899) 7.392 6.982 ( -2.594 2.843 4.131) 5.646 6.982 ( 2.594 2.843 4.131) 5.646 7.055 ( -0.834 4.304 3.357) 5.522 7.055 ( 0.834 4.304 3.357) 5.522 7.127 ( -3.022 1.911 2.144) 4.169 7.127 ( 3.022 1.911 2.144) 4.169 7.216 ( -6.284 -0.586 -0.891) 6.373 7.216 ( 6.284 -0.586 -0.891) 6.373 7.253 ( -3.698 -2.196 -0.872) 4.389 7.253 ( 3.698 -2.196 -0.872) 4.389 7.281 ( -2.681 -0.097 -1.411) 3.032 7.281 ( 2.681 -0.097 -1.411) 3.032 7.340 ( -0.031 -2.457 -2.180) 3.284 7.340 ( 0.031 -2.457 -2.180) 3.284 8.010 ( -0.495 0.265 0.283) 0.629 8.010 ( 0.495 0.265 0.283) 0.629 8.025 ( -0.367 0.042 -0.231) 0.436 8.025 ( 0.367 0.042 -0.231) 0.436 8.027 ( -0.372 -0.254 0.020) 0.451 8.027 ( 0.372 -0.254 0.020) 0.451 8.036 ( -0.161 -0.248 -0.267) 0.398 8.036 ( 0.161 -0.248 -0.267) 0.398 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -3.151 -4.041 1.737) 5.411 0.657 ( 2.810 -3.978 1.737) 5.171 0.657 ( -2.810 3.978 1.737) 5.171 0.657 ( 3.151 4.041 1.737) 5.411 0.726 ( -2.779 -2.748 0.449) 3.934 0.726 ( 2.603 -2.705 0.449) 3.780 0.726 ( -2.603 2.705 0.449) 3.780 0.726 ( 2.779 2.748 0.449) 3.934 0.786 ( -1.081 -1.696 -0.495) 2.071 0.786 ( 0.704 -1.646 -0.495) 1.857 0.786 ( -0.704 1.646 -0.495) 1.857 0.786 ( 1.081 1.696 -0.495) 2.071 0.844 ( -0.662 -0.649 -3.484) 3.605 0.844 ( 0.561 -0.625 -3.484) 3.584 0.844 ( -0.561 0.625 -3.484) 3.584 0.844 ( 0.662 0.649 -3.484) 3.605 0.896 ( -0.949 -1.312 -3.211) 3.596 0.896 ( 0.717 -1.275 -3.211) 3.528 0.896 ( -0.717 1.275 -3.211) 3.528 0.896 ( 0.949 1.312 -3.211) 3.596 1.042 ( -1.577 -1.525 3.675) 4.280 1.042 ( 1.226 -1.442 3.675) 4.134 1.042 ( -1.226 1.442 3.675) 4.134 1.042 ( 1.577 1.525 3.675) 4.280 1.133 ( -0.400 -1.079 -0.540) 1.271 1.133 ( 0.022 -1.060 -0.540) 1.190 1.133 ( -0.022 1.060 -0.540) 1.190 1.133 ( 0.400 1.079 -0.540) 1.271 1.193 ( -1.529 -2.826 1.564) 3.574 1.193 ( 0.714 -2.744 1.564) 3.238 1.193 ( -0.714 2.744 1.564) 3.238 1.193 ( 1.529 2.826 1.564) 3.574 1.250 ( -0.780 -2.171 0.092) 2.309 1.250 ( 0.255 -2.140 0.092) 2.157 1.250 ( -0.255 2.140 0.092) 2.157 1.250 ( 0.780 2.171 0.092) 2.309 1.315 ( -2.173 -1.499 1.577) 3.075 1.315 ( 0.945 -1.135 1.577) 2.161 1.315 ( -0.945 1.135 1.577) 2.161 1.315 ( 2.173 1.499 1.577) 3.075 1.367 ( -1.670 -2.539 1.958) 3.615 1.367 ( 1.148 -2.466 1.958) 3.351 1.367 ( -1.148 2.466 1.958) 3.351 1.367 ( 1.670 2.539 1.958) 3.615 1.414 ( -3.236 -2.778 1.949) 4.689 1.414 ( 1.043 -2.317 1.949) 3.202 1.414 ( -1.043 2.317 1.949) 3.202 1.414 ( 3.236 2.778 1.949) 4.689 1.456 ( -1.210 -1.187 1.215) 2.086 1.456 ( 1.179 -1.179 1.215) 2.063 1.456 ( -1.179 1.179 1.215) 2.063 1.456 ( 1.210 1.187 1.215) 2.086 1.532 ( -1.624 -1.498 0.585) 2.286 1.532 ( 1.620 -1.497 0.585) 2.282 1.532 ( -1.620 1.497 0.585) 2.282 1.532 ( 1.624 1.498 0.585) 2.286 1.577 ( -2.438 -0.758 0.558) 2.614 1.577 ( -1.994 0.286 0.558) 2.090 1.577 ( 1.994 -0.286 0.558) 2.090 1.577 ( 2.438 0.758 0.558) 2.614 1.636 ( -2.089 -3.214 2.224) 4.432 1.636 ( 1.497 -3.131 2.224) 4.122 1.636 ( -1.497 3.131 2.224) 4.122 1.636 ( 2.089 3.214 2.224) 4.432 1.691 ( -1.225 -1.131 -2.810) 3.268 1.691 ( 0.469 -0.980 -2.810) 3.013 1.691 ( -0.469 0.980 -2.810) 3.013 1.691 ( 1.225 1.131 -2.810) 3.268 1.785 ( -1.203 -2.814 0.070) 3.061 1.785 ( 0.612 -2.766 0.070) 2.834 1.785 ( -0.612 2.766 0.070) 2.834 1.785 ( 1.203 2.814 0.070) 3.061 1.860 ( -2.187 -1.723 -2.994) 4.088 1.860 ( 2.043 -1.678 -2.994) 3.994 1.860 ( -2.043 1.678 -2.994) 3.994 1.860 ( 2.187 1.723 -2.994) 4.088 2.150 ( -2.476 -2.263 0.920) 3.478 2.150 ( 2.460 -2.258 0.920) 3.464 2.150 ( -2.460 2.258 0.920) 3.464 2.150 ( 2.476 2.263 0.920) 3.478 2.218 ( -2.418 -1.821 1.857) 3.551 2.218 ( -1.066 -1.462 1.857) 2.593 2.218 ( 1.066 1.462 1.857) 2.593 2.218 ( 2.418 1.821 1.857) 3.551 2.232 ( -0.904 -0.816 0.499) 1.316 2.232 ( -0.251 -0.691 0.499) 0.889 2.232 ( 0.251 0.691 0.499) 0.889 2.232 ( 0.904 0.816 0.499) 1.316 2.310 ( -0.936 -1.774 0.419) 2.049 2.310 ( 0.932 -1.773 0.419) 2.047 2.310 ( -0.932 1.773 0.419) 2.047 2.310 ( 0.936 1.774 0.419) 2.049 2.403 ( -1.257 -2.318 1.858) 3.226 2.403 ( 0.985 -2.285 1.858) 3.106 2.403 ( -0.985 2.285 1.858) 3.106 2.403 ( 1.257 2.318 1.858) 3.226 2.420 ( -2.743 -3.782 2.273) 5.195 2.420 ( 2.639 -3.763 2.273) 5.128 2.420 ( -2.639 3.763 2.273) 5.128 2.420 ( 2.743 3.782 2.273) 5.195 2.453 ( -0.976 -1.011 -0.150) 1.413 2.453 ( 0.590 -0.934 -0.150) 1.115 2.453 ( -0.590 0.934 -0.150) 1.115 2.453 ( 0.976 1.011 -0.150) 1.413 2.502 ( -2.974 -4.586 -0.879) 5.536 2.502 ( 2.369 -4.497 -0.879) 5.158 2.502 ( -2.369 4.497 -0.879) 5.158 2.502 ( 2.974 4.586 -0.879) 5.536 2.610 ( -1.532 -2.785 -0.084) 3.180 2.610 ( 1.350 -2.761 -0.084) 3.075 2.610 ( -1.350 2.761 -0.084) 3.075 2.610 ( 1.532 2.785 -0.084) 3.180 2.827 ( -2.083 -3.283 -2.599) 4.677 2.827 ( 1.813 -3.243 -2.599) 4.534 2.827 ( -1.813 3.243 -2.599) 4.534 2.827 ( 2.083 3.283 -2.599) 4.677 2.867 ( -3.582 -4.106 -4.600) 7.131 2.867 ( 3.014 -3.990 -4.600) 6.795 2.867 ( -3.014 3.990 -4.600) 6.795 2.867 ( 3.582 4.106 -4.600) 7.131 2.948 ( -1.979 -2.064 -0.208) 2.867 2.948 ( 1.700 -2.001 -0.208) 2.634 2.948 ( -1.700 2.001 -0.208) 2.634 2.948 ( 1.979 2.064 -0.208) 2.867 2.986 ( -0.786 -1.897 1.125) 2.342 2.986 ( 0.157 -1.858 1.125) 2.178 2.986 ( -0.157 1.858 1.125) 2.178 2.986 ( 0.786 1.897 1.125) 2.342 3.042 ( -2.572 -0.933 -3.090) 4.127 3.042 ( -2.211 0.663 -3.090) 3.857 3.042 ( 2.211 -0.663 -3.090) 3.857 3.042 ( 2.572 0.933 -3.090) 4.127 3.204 ( -1.183 -1.734 -0.714) 2.217 3.204 ( 1.133 -1.725 -0.714) 2.184 3.204 ( -1.133 1.725 -0.714) 2.184 3.204 ( 1.183 1.734 -0.714) 2.217 3.255 ( -0.487 -1.173 -1.885) 2.273 3.255 ( 0.046 -1.147 -1.885) 2.207 3.255 ( -0.046 1.147 -1.885) 2.207 3.255 ( 0.487 1.173 -1.885) 2.273 3.609 ( -0.896 -0.811 -0.503) 1.309 3.609 ( 0.786 -0.782 -0.503) 1.218 3.609 ( -0.786 0.782 -0.503) 1.218 3.609 ( 0.896 0.811 -0.503) 1.309 3.787 ( -0.157 -0.187 0.186) 0.307 3.787 ( 0.101 -0.177 0.186) 0.276 3.787 ( -0.101 0.177 0.186) 0.276 3.787 ( 0.157 0.187 0.186) 0.307 3.890 ( -0.315 -0.776 -0.610) 1.036 3.890 ( -0.161 -0.764 -0.610) 0.991 3.890 ( 0.161 0.764 -0.610) 0.991 3.890 ( 0.315 0.776 -0.610) 1.036 3.960 ( -0.607 -0.781 0.729) 1.229 3.960 ( 0.489 -0.760 0.729) 1.161 3.960 ( -0.489 0.760 0.729) 1.161 3.960 ( 0.607 0.781 0.729) 1.229 4.301 ( -5.807 -6.536 8.196) 11.984 4.301 ( 4.923 -6.352 8.196) 11.478 4.301 ( -4.923 6.352 8.196) 11.478 4.301 ( 5.807 6.536 8.196) 11.984 4.591 ( -7.942 -8.198 -3.978) 12.088 4.591 ( 7.707 -8.142 -3.978) 11.896 4.591 ( -7.707 8.142 -3.978) 11.896 4.591 ( 7.942 8.198 -3.978) 12.088 6.040 ( -2.217 -2.096 2.913) 4.218 6.040 ( 0.131 -1.780 2.913) 3.416 6.040 ( -0.131 1.780 2.913) 3.416 6.040 ( 2.217 2.096 2.913) 4.218 6.188 ( -2.098 -1.843 -1.363) 3.108 6.188 ( -0.800 -1.567 -1.363) 2.226 6.188 ( 0.800 1.567 -1.363) 2.226 6.188 ( 2.098 1.843 -1.363) 3.108 6.290 ( -6.741 -5.186 1.434) 8.625 6.290 ( 2.553 -4.143 1.434) 5.073 6.290 ( -2.553 4.143 1.434) 5.073 6.290 ( 6.741 5.186 1.434) 8.625 6.547 ( -3.216 -2.510 -8.110) 9.078 6.547 ( 1.254 -2.027 -8.110) 8.453 6.547 ( -1.254 2.027 -8.110) 8.453 6.547 ( 3.216 2.510 -8.110) 9.078 6.976 ( -2.219 -2.064 7.463) 8.055 6.976 ( 0.356 -1.749 7.463) 7.674 6.976 ( -0.356 1.749 7.463) 7.674 6.976 ( 2.219 2.064 7.463) 8.055 7.171 ( -4.002 -3.554 -0.303) 5.361 7.171 ( 0.348 -2.942 -0.303) 2.978 7.171 ( -0.348 2.942 -0.303) 2.978 7.171 ( 4.002 3.554 -0.303) 5.361 7.185 ( -2.148 -1.424 0.369) 2.603 7.185 ( -1.328 -1.147 0.369) 1.793 7.185 ( 1.328 1.147 0.369) 1.793 7.185 ( 2.148 1.424 0.369) 2.603 7.293 ( -1.689 -1.431 -2.489) 3.331 7.293 ( 0.228 -1.160 -2.489) 2.756 7.293 ( -0.228 1.160 -2.489) 2.756 7.293 ( 1.689 1.431 -2.489) 3.331 8.018 ( -0.418 -0.444 0.187) 0.638 8.018 ( 0.416 -0.443 0.187) 0.636 8.018 ( -0.416 0.443 0.187) 0.636 8.018 ( 0.418 0.444 0.187) 0.638 8.030 ( -0.255 -0.281 -0.287) 0.476 8.030 ( 0.251 -0.280 -0.287) 0.473 8.030 ( -0.251 0.280 -0.287) 0.473 8.030 ( 0.255 0.281 -0.287) 0.476 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.776 ( 0.000 0.000 0.000) 0.000 0.776 ( 0.000 0.000 0.000) 0.000 0.776 ( 0.000 0.000 0.000) 0.000 0.776 ( 0.000 0.000 0.000) 0.000 0.796 ( 0.000 0.000 0.000) 0.000 0.796 ( 0.000 0.000 0.000) 0.000 0.796 ( 0.000 0.000 0.000) 0.000 0.796 ( 0.000 0.000 0.000) 0.000 0.855 ( -0.000 -0.000 -0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 1.102 ( -0.000 -0.000 -0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.594 ( -0.000 -0.000 -0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.603 ( -0.000 -0.000 -0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.711 ( -0.000 -0.000 -0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.780 ( -0.000 -0.000 -0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.652 ( -0.000 -0.000 -0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.673 ( -0.000 -0.000 -0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.007 ( -0.000 -0.000 -0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.200 ( 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 3.226 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.463 ( -0.000 -0.000 -0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.480 ( -0.000 -0.000 -0.000) 0.000 4.480 ( -0.000 -0.000 -0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.160 ( -0.000 -0.000 -0.000) 0.000 6.160 ( -0.000 -0.000 -0.000) 0.000 6.160 ( 0.000 0.000 0.000) 0.000 6.160 ( 0.000 0.000 0.000) 0.000 6.322 ( 0.000 0.000 0.000) 0.000 6.322 ( 0.000 0.000 0.000) 0.000 6.322 ( 0.000 0.000 0.000) 0.000 6.322 ( 0.000 0.000 0.000) 0.000 6.438 ( -0.000 -0.000 -0.000) 0.000 6.438 ( 0.000 0.000 0.000) 0.000 6.438 ( 0.000 0.000 0.000) 0.000 6.438 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.161 ( 0.000 0.000 0.000) 0.000 7.161 ( 0.000 0.000 0.000) 0.000 7.161 ( 0.000 0.000 0.000) 0.000 7.161 ( 0.000 0.000 0.000) 0.000 7.193 ( 0.000 0.000 0.000) 0.000 7.193 ( 0.000 0.000 0.000) 0.000 7.193 ( 0.000 0.000 0.000) 0.000 7.193 ( 0.000 0.000 0.000) 0.000 7.252 ( 0.000 0.000 0.000) 0.000 7.252 ( 0.000 0.000 0.000) 0.000 7.252 ( 0.000 0.000 0.000) 0.000 7.252 ( 0.000 0.000 0.000) 0.000 8.023 ( 0.000 0.000 0.000) 0.000 8.023 ( 0.000 0.000 0.000) 0.000 8.023 ( 0.000 0.000 0.000) 0.000 8.023 ( 0.000 0.000 0.000) 0.000 8.024 ( -0.000 -0.000 -0.000) 0.000 8.024 ( -0.000 -0.000 -0.000) 0.000 8.024 ( 0.000 0.000 0.000) 0.000 8.024 ( 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 3/13056 10.0 38.998 38.998 38.998 0.000 0.000 -0.000 3/13056 20.0 8.114 8.114 8.114 0.000 0.000 -0.000 3/13056 30.0 3.876 3.876 3.876 0.000 0.000 -0.000 3/13056 40.0 2.499 2.499 2.499 0.000 0.000 -0.000 3/13056 50.0 1.870 1.870 1.870 0.000 0.000 -0.000 3/13056 60.0 1.520 1.520 1.520 0.000 0.000 -0.000 3/13056 70.0 1.296 1.296 1.296 0.000 0.000 -0.000 3/13056 80.0 1.139 1.139 1.139 0.000 0.000 -0.000 3/13056 90.0 1.021 1.021 1.021 0.000 0.000 -0.000 3/13056 100.0 0.928 0.928 0.928 0.000 0.000 -0.000 3/13056 110.0 0.851 0.851 0.851 0.000 0.000 -0.000 3/13056 120.0 0.787 0.787 0.787 0.000 0.000 -0.000 3/13056 130.0 0.732 0.732 0.732 0.000 0.000 -0.000 3/13056 140.0 0.684 0.684 0.684 0.000 0.000 -0.000 3/13056 150.0 0.643 0.643 0.643 0.000 0.000 -0.000 3/13056 160.0 0.606 0.606 0.606 0.000 0.000 -0.000 3/13056 170.0 0.573 0.573 0.573 0.000 0.000 -0.000 3/13056 180.0 0.543 0.543 0.543 0.000 0.000 -0.000 3/13056 190.0 0.516 0.516 0.516 0.000 0.000 -0.000 3/13056 200.0 0.492 0.492 0.492 0.000 0.000 -0.000 3/13056 210.0 0.470 0.470 0.470 0.000 0.000 -0.000 3/13056 220.0 0.450 0.450 0.450 0.000 0.000 -0.000 3/13056 230.0 0.431 0.431 0.431 0.000 0.000 -0.000 3/13056 240.0 0.414 0.414 0.414 0.000 0.000 -0.000 3/13056 250.0 0.398 0.398 0.398 0.000 0.000 -0.000 3/13056 260.0 0.383 0.383 0.383 0.000 0.000 -0.000 3/13056 270.0 0.370 0.370 0.370 0.000 0.000 -0.000 3/13056 280.0 0.357 0.357 0.357 0.000 0.000 -0.000 3/13056 290.0 0.345 0.345 0.345 0.000 0.000 -0.000 3/13056 300.0 0.334 0.334 0.334 0.000 0.000 -0.000 3/13056 310.0 0.323 0.323 0.323 0.000 0.000 -0.000 3/13056 320.0 0.314 0.314 0.314 0.000 0.000 -0.000 3/13056 330.0 0.304 0.304 0.304 0.000 0.000 -0.000 3/13056 340.0 0.296 0.296 0.296 0.000 0.000 -0.000 3/13056 350.0 0.287 0.287 0.287 0.000 0.000 -0.000 3/13056 360.0 0.280 0.280 0.280 0.000 0.000 -0.000 3/13056 370.0 0.272 0.272 0.272 0.000 0.000 -0.000 3/13056 380.0 0.265 0.265 0.265 0.000 0.000 -0.000 3/13056 390.0 0.259 0.259 0.259 0.000 0.000 -0.000 3/13056 400.0 0.252 0.252 0.252 0.000 0.000 -0.000 3/13056 410.0 0.246 0.246 0.246 0.000 0.000 -0.000 3/13056 420.0 0.240 0.240 0.240 0.000 0.000 -0.000 3/13056 430.0 0.235 0.235 0.235 0.000 0.000 -0.000 3/13056 440.0 0.230 0.230 0.230 0.000 0.000 -0.000 3/13056 450.0 0.225 0.225 0.225 0.000 0.000 -0.000 3/13056 460.0 0.220 0.220 0.220 0.000 0.000 -0.000 3/13056 470.0 0.215 0.215 0.215 0.000 0.000 -0.000 3/13056 480.0 0.211 0.211 0.211 0.000 0.000 -0.000 3/13056 490.0 0.207 0.207 0.207 0.000 0.000 -0.000 3/13056 500.0 0.202 0.202 0.202 0.000 0.000 -0.000 3/13056 510.0 0.199 0.199 0.199 0.000 0.000 -0.000 3/13056 520.0 0.195 0.195 0.195 0.000 0.000 -0.000 3/13056 530.0 0.191 0.191 0.191 0.000 0.000 -0.000 3/13056 540.0 0.188 0.188 0.188 0.000 0.000 -0.000 3/13056 550.0 0.184 0.184 0.184 0.000 0.000 -0.000 3/13056 560.0 0.181 0.181 0.181 0.000 0.000 -0.000 3/13056 570.0 0.178 0.178 0.178 0.000 0.000 -0.000 3/13056 580.0 0.175 0.175 0.175 0.000 0.000 -0.000 3/13056 590.0 0.172 0.172 0.172 0.000 0.000 -0.000 3/13056 600.0 0.169 0.169 0.169 0.000 0.000 -0.000 3/13056 610.0 0.166 0.166 0.166 0.000 0.000 -0.000 3/13056 620.0 0.164 0.164 0.164 0.000 0.000 -0.000 3/13056 630.0 0.161 0.161 0.161 0.000 0.000 -0.000 3/13056 640.0 0.159 0.159 0.159 0.000 0.000 -0.000 3/13056 650.0 0.156 0.156 0.156 0.000 0.000 -0.000 3/13056 660.0 0.154 0.154 0.154 0.000 0.000 -0.000 3/13056 670.0 0.152 0.152 0.152 0.000 0.000 -0.000 3/13056 680.0 0.149 0.149 0.149 0.000 0.000 -0.000 3/13056 690.0 0.147 0.147 0.147 0.000 0.000 -0.000 3/13056 700.0 0.145 0.145 0.145 0.000 0.000 -0.000 3/13056 710.0 0.143 0.143 0.143 0.000 0.000 -0.000 3/13056 720.0 0.141 0.141 0.141 0.000 0.000 -0.000 3/13056 730.0 0.139 0.139 0.139 0.000 0.000 -0.000 3/13056 740.0 0.137 0.137 0.137 0.000 0.000 -0.000 3/13056 750.0 0.135 0.135 0.135 0.000 0.000 -0.000 3/13056 760.0 0.134 0.134 0.134 0.000 0.000 -0.000 3/13056 770.0 0.132 0.132 0.132 0.000 0.000 -0.000 3/13056 780.0 0.130 0.130 0.130 0.000 0.000 -0.000 3/13056 790.0 0.129 0.129 0.129 0.000 0.000 -0.000 3/13056 800.0 0.127 0.127 0.127 0.000 0.000 -0.000 3/13056 810.0 0.125 0.125 0.125 0.000 0.000 -0.000 3/13056 820.0 0.124 0.124 0.124 0.000 0.000 -0.000 3/13056 830.0 0.122 0.122 0.122 0.000 0.000 -0.000 3/13056 840.0 0.121 0.121 0.121 0.000 0.000 -0.000 3/13056 850.0 0.120 0.120 0.120 0.000 0.000 -0.000 3/13056 860.0 0.118 0.118 0.118 0.000 0.000 -0.000 3/13056 870.0 0.117 0.117 0.117 0.000 0.000 -0.000 3/13056 880.0 0.116 0.116 0.116 0.000 0.000 -0.000 3/13056 890.0 0.114 0.114 0.114 0.000 0.000 -0.000 3/13056 900.0 0.113 0.113 0.113 0.000 0.000 -0.000 3/13056 910.0 0.112 0.112 0.112 0.000 0.000 -0.000 3/13056 920.0 0.111 0.111 0.111 0.000 0.000 -0.000 3/13056 930.0 0.109 0.109 0.109 0.000 0.000 -0.000 3/13056 940.0 0.108 0.108 0.108 0.000 0.000 -0.000 3/13056 950.0 0.107 0.107 0.107 0.000 0.000 -0.000 3/13056 960.0 0.106 0.106 0.106 0.000 0.000 -0.000 3/13056 970.0 0.105 0.105 0.105 0.000 0.000 -0.000 3/13056 980.0 0.104 0.104 0.104 0.000 0.000 -0.000 3/13056 990.0 0.103 0.103 0.103 0.000 0.000 -0.000 3/13056 1000.0 0.102 0.102 0.102 0.000 0.000 -0.000 3/13056 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:54:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|