----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:28:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.091428369999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.091428369999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.091428369999997 Atomic positions (fractional): *1 P 0.89498818357315 0.89498818357315 0.89498818357315 30.974 2 P 0.60501181642685 0.39498818357315 0.60501181642685 30.974 3 P 0.39498818357315 0.60501181642685 0.60501181642685 30.974 4 P 0.60501181642685 0.60501181642685 0.39498818357315 30.974 5 P 0.89498818357315 0.10501181642685 0.10501181642685 30.974 6 P 0.10501181642685 0.10501181642685 0.89498818357315 30.974 7 P 0.10501181642685 0.89498818357315 0.10501181642685 30.974 8 P 0.39498818357315 0.39498818357315 0.39498818357315 30.974 *9 P 0.64967041738164 0.89569279647096 0.61069620507113 30.974 10 P 0.64967041738164 0.10430720352904 0.38930379492887 30.974 11 P 0.89569279647096 0.61069620507113 0.64967041738164 30.974 12 P 0.10430720352904 0.61069620507113 0.35032958261836 30.974 13 P 0.61069620507113 0.64967041738164 0.89569279647096 30.974 14 P 0.38930379492887 0.35032958261836 0.89569279647096 30.974 15 P 0.85032958261836 0.88930379492887 0.39569279647096 30.974 16 P 0.85032958261836 0.11069620507113 0.60430720352904 30.974 17 P 0.14967041738164 0.88930379492887 0.60430720352904 30.974 18 P 0.11069620507113 0.60430720352904 0.85032958261836 30.974 19 P 0.60430720352904 0.14967041738164 0.88930379492887 30.974 20 P 0.60430720352904 0.85032958261836 0.11069620507113 30.974 21 P 0.88930379492887 0.39569279647096 0.85032958261836 30.974 22 P 0.39569279647096 0.85032958261836 0.88930379492887 30.974 23 P 0.88930379492887 0.60430720352904 0.14967041738164 30.974 24 P 0.11069620507113 0.39569279647096 0.14967041738164 30.974 25 P 0.39569279647096 0.14967041738164 0.11069620507113 30.974 26 P 0.38930379492887 0.64967041738164 0.10430720352904 30.974 27 P 0.61069620507113 0.35032958261836 0.10430720352904 30.974 28 P 0.89569279647096 0.38930379492887 0.35032958261836 30.974 29 P 0.10430720352904 0.38930379492887 0.64967041738164 30.974 30 P 0.35032958261836 0.10430720352904 0.61069620507113 30.974 31 P 0.35032958261836 0.89569279647096 0.38930379492887 30.974 32 P 0.14967041738164 0.11069620507113 0.39569279647096 30.974 *33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 *41 Ba 0.14916925600132 0.14916925600132 0.14916925600132 137.327 42 Ba 0.35083074399868 0.64916925600132 0.35083074399868 137.327 43 Ba 0.64916925600132 0.35083074399868 0.35083074399868 137.327 44 Ba 0.35083074399868 0.35083074399868 0.64916925600132 137.327 45 Ba 0.14916925600132 0.85083074399868 0.85083074399868 137.327 46 Ba 0.85083074399868 0.85083074399868 0.14916925600132 137.327 47 Ba 0.85083074399868 0.14916925600132 0.85083074399868 137.327 48 Ba 0.64916925600132 0.64916925600132 0.64916925600132 137.327 *49 Ba 0.90872062219502 0.86324580769648 0.64918129298574 137.327 50 Ba 0.90872062219502 0.13675419230352 0.35081870701426 137.327 51 Ba 0.86324580769648 0.64918129298574 0.90872062219502 137.327 52 Ba 0.13675419230352 0.64918129298574 0.09127937780498 137.327 53 Ba 0.64918129298574 0.90872062219502 0.86324580769648 137.327 54 Ba 0.35081870701426 0.09127937780498 0.86324580769648 137.327 55 Ba 0.59127937780498 0.85081870701426 0.36324580769648 137.327 56 Ba 0.59127937780498 0.14918129298574 0.63675419230352 137.327 57 Ba 0.40872062219502 0.85081870701426 0.63675419230352 137.327 58 Ba 0.14918129298574 0.63675419230352 0.59127937780498 137.327 59 Ba 0.63675419230352 0.40872062219502 0.85081870701426 137.327 60 Ba 0.63675419230352 0.59127937780498 0.14918129298574 137.327 61 Ba 0.85081870701426 0.36324580769648 0.59127937780498 137.327 62 Ba 0.36324580769648 0.59127937780498 0.85081870701426 137.327 63 Ba 0.85081870701426 0.63675419230352 0.40872062219502 137.327 64 Ba 0.14918129298574 0.36324580769648 0.40872062219502 137.327 65 Ba 0.36324580769648 0.40872062219502 0.14918129298574 137.327 66 Ba 0.35081870701426 0.90872062219502 0.13675419230352 137.327 67 Ba 0.64918129298574 0.09127937780498 0.13675419230352 137.327 68 Ba 0.86324580769648 0.35081870701426 0.09127937780498 137.327 69 Ba 0.13675419230352 0.35081870701426 0.90872062219502 137.327 70 Ba 0.09127937780498 0.13675419230352 0.64918129298574 137.327 71 Ba 0.09127937780498 0.86324580769648 0.35081870701426 137.327 72 Ba 0.40872062219502 0.14918129298574 0.36324580769648 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.091428369999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.091428369999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.091428369999997 Atomic positions (fractional): *1 P 0.89498818357315 0.89498818357315 0.89498818357315 30.974 > 1 2 P 0.60501181642685 0.39498818357315 0.60501181642685 30.974 > 2 3 P 0.39498818357315 0.60501181642685 0.60501181642685 30.974 > 3 4 P 0.60501181642685 0.60501181642685 0.39498818357315 30.974 > 4 5 P 0.89498818357315 0.10501181642685 0.10501181642685 30.974 > 5 6 P 0.10501181642685 0.10501181642685 0.89498818357315 30.974 > 6 7 P 0.10501181642685 0.89498818357315 0.10501181642685 30.974 > 7 8 P 0.39498818357315 0.39498818357315 0.39498818357315 30.974 > 8 *9 P 0.64967041738164 0.89569279647096 0.61069620507113 30.974 > 9 10 P 0.64967041738164 0.10430720352904 0.38930379492887 30.974 > 10 11 P 0.89569279647096 0.61069620507113 0.64967041738164 30.974 > 11 12 P 0.10430720352904 0.61069620507113 0.35032958261836 30.974 > 12 13 P 0.61069620507113 0.64967041738164 0.89569279647096 30.974 > 13 14 P 0.38930379492887 0.35032958261836 0.89569279647096 30.974 > 14 15 P 0.85032958261836 0.88930379492887 0.39569279647096 30.974 > 15 16 P 0.85032958261836 0.11069620507113 0.60430720352904 30.974 > 16 17 P 0.14967041738164 0.88930379492887 0.60430720352904 30.974 > 17 18 P 0.11069620507113 0.60430720352904 0.85032958261836 30.974 > 18 19 P 0.60430720352904 0.14967041738164 0.88930379492887 30.974 > 19 20 P 0.60430720352904 0.85032958261836 0.11069620507113 30.974 > 20 21 P 0.88930379492887 0.39569279647096 0.85032958261836 30.974 > 21 22 P 0.39569279647096 0.85032958261836 0.88930379492887 30.974 > 22 23 P 0.88930379492887 0.60430720352904 0.14967041738164 30.974 > 23 24 P 0.11069620507113 0.39569279647096 0.14967041738164 30.974 > 24 25 P 0.39569279647096 0.14967041738164 0.11069620507113 30.974 > 25 26 P 0.38930379492887 0.64967041738164 0.10430720352904 30.974 > 26 27 P 0.61069620507113 0.35032958261836 0.10430720352904 30.974 > 27 28 P 0.89569279647096 0.38930379492887 0.35032958261836 30.974 > 28 29 P 0.10430720352904 0.38930379492887 0.64967041738164 30.974 > 29 30 P 0.35032958261836 0.10430720352904 0.61069620507113 30.974 > 30 31 P 0.35032958261836 0.89569279647096 0.38930379492887 30.974 > 31 32 P 0.14967041738164 0.11069620507113 0.39569279647096 30.974 > 32 *33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 33 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 34 *35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 35 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 36 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 37 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 38 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 39 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 40 *41 Ba 0.14916925600132 0.14916925600132 0.14916925600132 137.327 > 41 42 Ba 0.35083074399868 0.64916925600132 0.35083074399868 137.327 > 42 43 Ba 0.64916925600132 0.35083074399868 0.35083074399868 137.327 > 43 44 Ba 0.35083074399868 0.35083074399868 0.64916925600132 137.327 > 44 45 Ba 0.14916925600132 0.85083074399868 0.85083074399868 137.327 > 45 46 Ba 0.85083074399868 0.85083074399868 0.14916925600132 137.327 > 46 47 Ba 0.85083074399868 0.14916925600132 0.85083074399868 137.327 > 47 48 Ba 0.64916925600132 0.64916925600132 0.64916925600132 137.327 > 48 *49 Ba 0.90872062219502 0.86324580769648 0.64918129298574 137.327 > 49 50 Ba 0.90872062219502 0.13675419230352 0.35081870701426 137.327 > 50 51 Ba 0.86324580769648 0.64918129298574 0.90872062219502 137.327 > 51 52 Ba 0.13675419230352 0.64918129298574 0.09127937780498 137.327 > 52 53 Ba 0.64918129298574 0.90872062219502 0.86324580769648 137.327 > 53 54 Ba 0.35081870701426 0.09127937780498 0.86324580769648 137.327 > 54 55 Ba 0.59127937780498 0.85081870701426 0.36324580769648 137.327 > 55 56 Ba 0.59127937780498 0.14918129298574 0.63675419230352 137.327 > 56 57 Ba 0.40872062219502 0.85081870701426 0.63675419230352 137.327 > 57 58 Ba 0.14918129298574 0.63675419230352 0.59127937780498 137.327 > 58 59 Ba 0.63675419230352 0.40872062219502 0.85081870701426 137.327 > 59 60 Ba 0.63675419230352 0.59127937780498 0.14918129298574 137.327 > 60 61 Ba 0.85081870701426 0.36324580769648 0.59127937780498 137.327 > 61 62 Ba 0.36324580769648 0.59127937780498 0.85081870701426 137.327 > 62 63 Ba 0.85081870701426 0.63675419230352 0.40872062219502 137.327 > 63 64 Ba 0.14918129298574 0.36324580769648 0.40872062219502 137.327 > 64 65 Ba 0.36324580769648 0.40872062219502 0.14918129298574 137.327 > 65 66 Ba 0.35081870701426 0.90872062219502 0.13675419230352 137.327 > 66 67 Ba 0.64918129298574 0.09127937780498 0.13675419230352 137.327 > 67 68 Ba 0.86324580769648 0.35081870701426 0.09127937780498 137.327 > 68 69 Ba 0.13675419230352 0.35081870701426 0.90872062219502 137.327 > 69 70 Ba 0.09127937780498 0.13675419230352 0.64918129298574 137.327 > 70 71 Ba 0.09127937780498 0.86324580769648 0.35081870701426 137.327 > 71 72 Ba 0.40872062219502 0.14918129298574 0.36324580769648 137.327 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.091428369999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.091428369999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.091428369999997 Atomic positions (fractional): *1 P 0.89498818357315 0.89498818357315 0.89498818357315 30.974 > 1 2 P 0.60501181642685 0.39498818357315 0.60501181642685 30.974 > 2 3 P 0.39498818357315 0.60501181642685 0.60501181642685 30.974 > 3 4 P 0.60501181642685 0.60501181642685 0.39498818357315 30.974 > 4 5 P 0.89498818357315 0.10501181642685 0.10501181642685 30.974 > 5 6 P 0.10501181642685 0.10501181642685 0.89498818357315 30.974 > 6 7 P 0.10501181642685 0.89498818357315 0.10501181642685 30.974 > 7 8 P 0.39498818357315 0.39498818357315 0.39498818357315 30.974 > 8 *9 P 0.64967041738164 0.89569279647096 0.61069620507113 30.974 > 9 10 P 0.64967041738164 0.10430720352904 0.38930379492887 30.974 > 10 11 P 0.89569279647096 0.61069620507113 0.64967041738164 30.974 > 11 12 P 0.10430720352904 0.61069620507113 0.35032958261836 30.974 > 12 13 P 0.61069620507113 0.64967041738164 0.89569279647096 30.974 > 13 14 P 0.38930379492887 0.35032958261836 0.89569279647096 30.974 > 14 15 P 0.85032958261836 0.88930379492887 0.39569279647096 30.974 > 15 16 P 0.85032958261836 0.11069620507113 0.60430720352904 30.974 > 16 17 P 0.14967041738164 0.88930379492887 0.60430720352904 30.974 > 17 18 P 0.11069620507113 0.60430720352904 0.85032958261836 30.974 > 18 19 P 0.60430720352904 0.14967041738164 0.88930379492887 30.974 > 19 20 P 0.60430720352904 0.85032958261836 0.11069620507113 30.974 > 20 21 P 0.88930379492887 0.39569279647096 0.85032958261836 30.974 > 21 22 P 0.39569279647096 0.85032958261836 0.88930379492887 30.974 > 22 23 P 0.88930379492887 0.60430720352904 0.14967041738164 30.974 > 23 24 P 0.11069620507113 0.39569279647096 0.14967041738164 30.974 > 24 25 P 0.39569279647096 0.14967041738164 0.11069620507113 30.974 > 25 26 P 0.38930379492887 0.64967041738164 0.10430720352904 30.974 > 26 27 P 0.61069620507113 0.35032958261836 0.10430720352904 30.974 > 27 28 P 0.89569279647096 0.38930379492887 0.35032958261836 30.974 > 28 29 P 0.10430720352904 0.38930379492887 0.64967041738164 30.974 > 29 30 P 0.35032958261836 0.10430720352904 0.61069620507113 30.974 > 30 31 P 0.35032958261836 0.89569279647096 0.38930379492887 30.974 > 31 32 P 0.14967041738164 0.11069620507113 0.39569279647096 30.974 > 32 *33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 33 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 34 *35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 35 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 36 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 37 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 38 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 39 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 40 *41 Ba 0.14916925600132 0.14916925600132 0.14916925600132 137.327 > 41 42 Ba 0.35083074399868 0.64916925600132 0.35083074399868 137.327 > 42 43 Ba 0.64916925600132 0.35083074399868 0.35083074399868 137.327 > 43 44 Ba 0.35083074399868 0.35083074399868 0.64916925600132 137.327 > 44 45 Ba 0.14916925600132 0.85083074399868 0.85083074399868 137.327 > 45 46 Ba 0.85083074399868 0.85083074399868 0.14916925600132 137.327 > 46 47 Ba 0.85083074399868 0.14916925600132 0.85083074399868 137.327 > 47 48 Ba 0.64916925600132 0.64916925600132 0.64916925600132 137.327 > 48 *49 Ba 0.90872062219502 0.86324580769648 0.64918129298574 137.327 > 49 50 Ba 0.90872062219502 0.13675419230352 0.35081870701426 137.327 > 50 51 Ba 0.86324580769648 0.64918129298574 0.90872062219502 137.327 > 51 52 Ba 0.13675419230352 0.64918129298574 0.09127937780498 137.327 > 52 53 Ba 0.64918129298574 0.90872062219502 0.86324580769648 137.327 > 53 54 Ba 0.35081870701426 0.09127937780498 0.86324580769648 137.327 > 54 55 Ba 0.59127937780498 0.85081870701426 0.36324580769648 137.327 > 55 56 Ba 0.59127937780498 0.14918129298574 0.63675419230352 137.327 > 56 57 Ba 0.40872062219502 0.85081870701426 0.63675419230352 137.327 > 57 58 Ba 0.14918129298574 0.63675419230352 0.59127937780498 137.327 > 58 59 Ba 0.63675419230352 0.40872062219502 0.85081870701426 137.327 > 59 60 Ba 0.63675419230352 0.59127937780498 0.14918129298574 137.327 > 60 61 Ba 0.85081870701426 0.36324580769648 0.59127937780498 137.327 > 61 62 Ba 0.36324580769648 0.59127937780498 0.85081870701426 137.327 > 62 63 Ba 0.85081870701426 0.63675419230352 0.40872062219502 137.327 > 63 64 Ba 0.14918129298574 0.36324580769648 0.40872062219502 137.327 > 64 65 Ba 0.36324580769648 0.40872062219502 0.14918129298574 137.327 > 65 66 Ba 0.35081870701426 0.90872062219502 0.13675419230352 137.327 > 66 67 Ba 0.64918129298574 0.09127937780498 0.13675419230352 137.327 > 67 68 Ba 0.86324580769648 0.35081870701426 0.09127937780498 137.327 > 68 69 Ba 0.13675419230352 0.35081870701426 0.90872062219502 137.327 > 69 70 Ba 0.09127937780498 0.13675419230352 0.64918129298574 137.327 > 70 71 Ba 0.09127937780498 0.86324580769648 0.35081870701426 137.327 > 71 72 Ba 0.40872062219502 0.14918129298574 0.36324580769648 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4872856 0.0000000 0.0000000 0.0000000 9.4872856 0.0000000 0.0000000 0.0000000 9.4872856 -------------------------- Born effective charges -------------------------- 1 P -3.2719049 -0.6396001 -0.7375797 -0.7375797 -3.2719049 -0.6396001 -0.6396001 -0.7375797 -3.2719049 2 P -3.2719049 0.7375797 -0.6396001 0.6396001 -3.2719049 0.7375797 -0.7375797 0.6396001 -3.2719049 3 P -3.2719049 0.7375797 0.6396001 0.6396001 -3.2719049 -0.7375797 0.7375797 -0.6396001 -3.2719049 4 P -3.2719049 -0.7375797 0.6396001 -0.6396001 -3.2719049 0.7375797 0.7375797 0.6396001 -3.2719049 5 P -3.2719049 0.6396001 0.7375797 0.7375797 -3.2719049 -0.6396001 0.6396001 -0.7375797 -3.2719049 6 P -3.2719049 -0.6396001 0.7375797 -0.7375797 -3.2719049 0.6396001 0.6396001 0.7375797 -3.2719049 7 P -3.2719049 0.6396001 -0.7375797 0.7375797 -3.2719049 0.6396001 -0.6396001 0.7375797 -3.2719049 8 P -3.2719049 -0.7375797 -0.6396001 -0.6396001 -3.2719049 -0.7375797 -0.7375797 -0.6396001 -3.2719049 9 P -3.3841737 -0.8736946 0.7926534 -0.8016568 -3.3500637 0.7753709 0.7546484 0.8971334 -3.2942351 10 P -3.3841737 0.8736946 -0.7926534 0.8016568 -3.3500637 0.7753709 -0.7546484 0.8971334 -3.2942351 11 P -3.3500637 0.7753709 -0.8016568 0.8971334 -3.2942351 0.7546484 -0.8736946 0.7926534 -3.3841737 12 P -3.3500637 -0.7753709 -0.8016568 -0.8971334 -3.2942351 -0.7546484 -0.8736946 -0.7926534 -3.3841737 13 P -3.2942351 0.7546484 0.8971334 0.7926534 -3.3841737 -0.8736946 0.7753709 -0.8016568 -3.3500637 14 P -3.2942351 0.7546484 -0.8971334 0.7926534 -3.3841737 0.8736946 -0.7753709 0.8016568 -3.3500637 15 P -3.3841737 0.7926534 0.8736946 0.7546484 -3.2942351 -0.8971334 0.8016568 -0.7753709 -3.3500637 16 P -3.3841737 -0.7926534 -0.8736946 -0.7546484 -3.2942351 -0.8971334 -0.8016568 -0.7753709 -3.3500637 17 P -3.3841737 -0.7926534 0.8736946 -0.7546484 -3.2942351 0.8971334 0.8016568 0.7753709 -3.3500637 18 P -3.2942351 -0.8971334 -0.7546484 -0.7753709 -3.3500637 -0.8016568 -0.7926534 -0.8736946 -3.3841737 19 P -3.3500637 0.8016568 0.7753709 0.8736946 -3.3841737 -0.7926534 0.8971334 -0.7546484 -3.2942351 20 P -3.3500637 -0.8016568 -0.7753709 -0.8736946 -3.3841737 -0.7926534 -0.8971334 -0.7546484 -3.2942351 21 P -3.2942351 -0.8971334 0.7546484 -0.7753709 -3.3500637 0.8016568 0.7926534 0.8736946 -3.3841737 22 P -3.3500637 0.8016568 -0.7753709 0.8736946 -3.3841737 0.7926534 -0.8971334 0.7546484 -3.2942351 23 P -3.2942351 0.8971334 -0.7546484 0.7753709 -3.3500637 0.8016568 -0.7926534 0.8736946 -3.3841737 24 P -3.2942351 0.8971334 0.7546484 0.7753709 -3.3500637 -0.8016568 0.7926534 -0.8736946 -3.3841737 25 P -3.3500637 -0.8016568 0.7753709 -0.8736946 -3.3841737 0.7926534 0.8971334 0.7546484 -3.2942351 26 P -3.2942351 -0.7546484 0.8971334 -0.7926534 -3.3841737 0.8736946 0.7753709 0.8016568 -3.3500637 27 P -3.2942351 -0.7546484 -0.8971334 -0.7926534 -3.3841737 -0.8736946 -0.7753709 -0.8016568 -3.3500637 28 P -3.3500637 -0.7753709 0.8016568 -0.8971334 -3.2942351 0.7546484 0.8736946 0.7926534 -3.3841737 29 P -3.3500637 0.7753709 0.8016568 0.8971334 -3.2942351 -0.7546484 0.8736946 -0.7926534 -3.3841737 30 P -3.3841737 -0.8736946 -0.7926534 -0.8016568 -3.3500637 -0.7753709 -0.7546484 -0.8971334 -3.2942351 31 P -3.3841737 0.8736946 0.7926534 0.8016568 -3.3500637 -0.7753709 0.7546484 -0.8971334 -3.2942351 32 P -3.3841737 0.7926534 -0.8736946 0.7546484 -3.2942351 0.8971334 -0.8016568 0.7753709 -3.3500637 33 Ti 2.2858728 0.0000000 -0.0000000 -0.0000000 2.2858728 0.0000000 -0.0000000 0.0000000 2.2858728 34 Ti 2.2858728 0.0000000 -0.0000000 -0.0000000 2.2858728 0.0000000 -0.0000000 0.0000000 2.2858728 35 Ti 2.3010414 0.0000000 -0.0000000 -0.0000000 2.3393605 0.0232864 -0.0000000 -0.0232864 2.3393605 36 Ti 2.3393605 0.0000000 -0.0232864 -0.0000000 2.3010414 0.0000000 0.0232864 0.0000000 2.3393605 37 Ti 2.3393605 0.0000000 0.0232864 -0.0000000 2.3010414 0.0000000 -0.0232864 0.0000000 2.3393605 38 Ti 2.3393605 -0.0232864 -0.0000000 0.0232864 2.3393605 0.0000000 -0.0000000 0.0000000 2.3010414 39 Ti 2.3393605 0.0232864 -0.0000000 -0.0232864 2.3393605 0.0000000 -0.0000000 0.0000000 2.3010414 40 Ti 2.3010414 0.0000000 -0.0000000 -0.0000000 2.3393605 -0.0232864 -0.0000000 0.0232864 2.3393605 41 Ba 2.7317950 -0.0287692 0.4368054 0.4368054 2.7317950 -0.0287692 -0.0287692 0.4368054 2.7317950 42 Ba 2.7317950 -0.4368054 -0.0287692 0.0287692 2.7317950 -0.4368054 0.4368054 0.0287692 2.7317950 43 Ba 2.7317950 -0.4368054 0.0287692 0.0287692 2.7317950 0.4368054 -0.4368054 -0.0287692 2.7317950 44 Ba 2.7317950 0.4368054 0.0287692 -0.0287692 2.7317950 -0.4368054 -0.4368054 0.0287692 2.7317950 45 Ba 2.7317950 0.0287692 -0.4368054 -0.4368054 2.7317950 -0.0287692 0.0287692 0.4368054 2.7317950 46 Ba 2.7317950 -0.0287692 -0.4368054 0.4368054 2.7317950 0.0287692 0.0287692 -0.4368054 2.7317950 47 Ba 2.7317950 0.0287692 0.4368054 -0.4368054 2.7317950 0.0287692 -0.0287692 -0.4368054 2.7317950 48 Ba 2.7317950 0.4368054 -0.0287692 -0.0287692 2.7317950 0.4368054 0.4368054 -0.0287692 2.7317950 49 Ba 2.7462361 -0.4246672 0.4764162 -0.1366971 2.6879267 -0.2073616 0.0234910 -0.4157122 2.8180108 50 Ba 2.7462361 0.4246672 -0.4764162 0.1366971 2.6879267 -0.2073616 -0.0234910 -0.4157122 2.8180108 51 Ba 2.6879267 -0.2073616 -0.1366971 -0.4157122 2.8180108 0.0234910 -0.4246672 0.4764162 2.7462361 52 Ba 2.6879267 0.2073616 -0.1366971 0.4157122 2.8180108 -0.0234910 -0.4246672 -0.4764162 2.7462361 53 Ba 2.8180108 0.0234910 -0.4157122 0.4764162 2.7462361 -0.4246672 -0.2073616 -0.1366971 2.6879267 54 Ba 2.8180108 0.0234910 0.4157122 0.4764162 2.7462361 0.4246672 0.2073616 0.1366971 2.6879267 55 Ba 2.7462361 0.4764162 0.4246672 0.0234910 2.8180108 0.4157122 0.1366971 0.2073616 2.6879267 56 Ba 2.7462361 -0.4764162 -0.4246672 -0.0234910 2.8180108 0.4157122 -0.1366971 0.2073616 2.6879267 57 Ba 2.7462361 -0.4764162 0.4246672 -0.0234910 2.8180108 -0.4157122 0.1366971 -0.2073616 2.6879267 58 Ba 2.8180108 0.4157122 -0.0234910 0.2073616 2.6879267 -0.1366971 -0.4764162 -0.4246672 2.7462361 59 Ba 2.6879267 0.1366971 -0.2073616 0.4246672 2.7462361 -0.4764162 -0.4157122 -0.0234910 2.8180108 60 Ba 2.6879267 -0.1366971 0.2073616 -0.4246672 2.7462361 -0.4764162 0.4157122 -0.0234910 2.8180108 61 Ba 2.8180108 0.4157122 0.0234910 0.2073616 2.6879267 0.1366971 0.4764162 0.4246672 2.7462361 62 Ba 2.6879267 0.1366971 0.2073616 0.4246672 2.7462361 0.4764162 0.4157122 0.0234910 2.8180108 63 Ba 2.8180108 -0.4157122 -0.0234910 -0.2073616 2.6879267 0.1366971 -0.4764162 0.4246672 2.7462361 64 Ba 2.8180108 -0.4157122 0.0234910 -0.2073616 2.6879267 -0.1366971 0.4764162 -0.4246672 2.7462361 65 Ba 2.6879267 -0.1366971 -0.2073616 -0.4246672 2.7462361 0.4764162 -0.4157122 0.0234910 2.8180108 66 Ba 2.8180108 -0.0234910 -0.4157122 -0.4764162 2.7462361 0.4246672 -0.2073616 0.1366971 2.6879267 67 Ba 2.8180108 -0.0234910 0.4157122 -0.4764162 2.7462361 -0.4246672 0.2073616 -0.1366971 2.6879267 68 Ba 2.6879267 0.2073616 0.1366971 0.4157122 2.8180108 0.0234910 0.4246672 0.4764162 2.7462361 69 Ba 2.6879267 -0.2073616 0.1366971 -0.4157122 2.8180108 -0.0234910 0.4246672 -0.4764162 2.7462361 70 Ba 2.7462361 -0.4246672 -0.4764162 -0.1366971 2.6879267 0.2073616 -0.0234910 0.4157122 2.8180108 71 Ba 2.7462361 0.4246672 0.4764162 0.1366971 2.6879267 0.2073616 0.0234910 0.4157122 2.8180108 72 Ba 2.7462361 0.4764162 -0.4246672 0.0234910 2.8180108 -0.4157122 -0.1366971 -0.2073616 2.6879267 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 148 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 15), data: (663, 32) @ (32, 15) |-- (163, 148), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.792 Solver_block: 200 / 400 - Time: 0.797 Solver_block: 300 / 400 - Time: 0.855 Solver_block: 400 / 400 - Time: 0.818 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.288 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 148 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 15), data: (663, 32) @ (32, 15) |-- (163, 148), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:28:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:28:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.091428369999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.091428369999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.091428369999997 Atomic positions (fractional): 1 P 0.89498818357315 0.89498818357315 0.89498818357315 30.974 2 P 0.60501181642685 0.39498818357315 0.60501181642685 30.974 3 P 0.39498818357315 0.60501181642685 0.60501181642685 30.974 4 P 0.60501181642685 0.60501181642685 0.39498818357315 30.974 5 P 0.89498818357315 0.10501181642685 0.10501181642685 30.974 6 P 0.10501181642685 0.10501181642685 0.89498818357315 30.974 7 P 0.10501181642685 0.89498818357315 0.10501181642685 30.974 8 P 0.39498818357315 0.39498818357315 0.39498818357315 30.974 9 P 0.64967041738164 0.89569279647096 0.61069620507113 30.974 10 P 0.64967041738164 0.10430720352904 0.38930379492887 30.974 11 P 0.89569279647096 0.61069620507113 0.64967041738164 30.974 12 P 0.10430720352904 0.61069620507113 0.35032958261836 30.974 13 P 0.61069620507113 0.64967041738164 0.89569279647096 30.974 14 P 0.38930379492887 0.35032958261836 0.89569279647096 30.974 15 P 0.85032958261836 0.88930379492887 0.39569279647096 30.974 16 P 0.85032958261836 0.11069620507113 0.60430720352904 30.974 17 P 0.14967041738164 0.88930379492887 0.60430720352904 30.974 18 P 0.11069620507113 0.60430720352904 0.85032958261836 30.974 19 P 0.60430720352904 0.14967041738164 0.88930379492887 30.974 20 P 0.60430720352904 0.85032958261836 0.11069620507113 30.974 21 P 0.88930379492887 0.39569279647096 0.85032958261836 30.974 22 P 0.39569279647096 0.85032958261836 0.88930379492887 30.974 23 P 0.88930379492887 0.60430720352904 0.14967041738164 30.974 24 P 0.11069620507113 0.39569279647096 0.14967041738164 30.974 25 P 0.39569279647096 0.14967041738164 0.11069620507113 30.974 26 P 0.38930379492887 0.64967041738164 0.10430720352904 30.974 27 P 0.61069620507113 0.35032958261836 0.10430720352904 30.974 28 P 0.89569279647096 0.38930379492887 0.35032958261836 30.974 29 P 0.10430720352904 0.38930379492887 0.64967041738164 30.974 30 P 0.35032958261836 0.10430720352904 0.61069620507113 30.974 31 P 0.35032958261836 0.89569279647096 0.38930379492887 30.974 32 P 0.14967041738164 0.11069620507113 0.39569279647096 30.974 33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 41 Ba 0.14916925600132 0.14916925600132 0.14916925600132 137.327 42 Ba 0.35083074399868 0.64916925600132 0.35083074399868 137.327 43 Ba 0.64916925600132 0.35083074399868 0.35083074399868 137.327 44 Ba 0.35083074399868 0.35083074399868 0.64916925600132 137.327 45 Ba 0.14916925600132 0.85083074399868 0.85083074399868 137.327 46 Ba 0.85083074399868 0.85083074399868 0.14916925600132 137.327 47 Ba 0.85083074399868 0.14916925600132 0.85083074399868 137.327 48 Ba 0.64916925600132 0.64916925600132 0.64916925600132 137.327 49 Ba 0.90872062219502 0.86324580769648 0.64918129298574 137.327 50 Ba 0.90872062219502 0.13675419230352 0.35081870701426 137.327 51 Ba 0.86324580769648 0.64918129298574 0.90872062219502 137.327 52 Ba 0.13675419230352 0.64918129298574 0.09127937780498 137.327 53 Ba 0.64918129298574 0.90872062219502 0.86324580769648 137.327 54 Ba 0.35081870701426 0.09127937780498 0.86324580769648 137.327 55 Ba 0.59127937780498 0.85081870701426 0.36324580769648 137.327 56 Ba 0.59127937780498 0.14918129298574 0.63675419230352 137.327 57 Ba 0.40872062219502 0.85081870701426 0.63675419230352 137.327 58 Ba 0.14918129298574 0.63675419230352 0.59127937780498 137.327 59 Ba 0.63675419230352 0.40872062219502 0.85081870701426 137.327 60 Ba 0.63675419230352 0.59127937780498 0.14918129298574 137.327 61 Ba 0.85081870701426 0.36324580769648 0.59127937780498 137.327 62 Ba 0.36324580769648 0.59127937780498 0.85081870701426 137.327 63 Ba 0.85081870701426 0.63675419230352 0.40872062219502 137.327 64 Ba 0.14918129298574 0.36324580769648 0.40872062219502 137.327 65 Ba 0.36324580769648 0.40872062219502 0.14918129298574 137.327 66 Ba 0.35081870701426 0.90872062219502 0.13675419230352 137.327 67 Ba 0.64918129298574 0.09127937780498 0.13675419230352 137.327 68 Ba 0.86324580769648 0.35081870701426 0.09127937780498 137.327 69 Ba 0.13675419230352 0.35081870701426 0.90872062219502 137.327 70 Ba 0.09127937780498 0.13675419230352 0.64918129298574 137.327 71 Ba 0.09127937780498 0.86324580769648 0.35081870701426 137.327 72 Ba 0.40872062219502 0.14918129298574 0.36324580769648 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.091428369999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.091428369999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.091428369999997 Atomic positions (fractional): 1 P 0.89498818357315 0.89498818357315 0.89498818357315 30.974 > 1 2 P 0.60501181642685 0.39498818357315 0.60501181642685 30.974 > 2 3 P 0.39498818357315 0.60501181642685 0.60501181642685 30.974 > 3 4 P 0.60501181642685 0.60501181642685 0.39498818357315 30.974 > 4 5 P 0.89498818357315 0.10501181642685 0.10501181642685 30.974 > 5 6 P 0.10501181642685 0.10501181642685 0.89498818357315 30.974 > 6 7 P 0.10501181642685 0.89498818357315 0.10501181642685 30.974 > 7 8 P 0.39498818357315 0.39498818357315 0.39498818357315 30.974 > 8 9 P 0.64967041738164 0.89569279647096 0.61069620507113 30.974 > 9 10 P 0.64967041738164 0.10430720352904 0.38930379492887 30.974 > 10 11 P 0.89569279647096 0.61069620507113 0.64967041738164 30.974 > 11 12 P 0.10430720352904 0.61069620507113 0.35032958261836 30.974 > 12 13 P 0.61069620507113 0.64967041738164 0.89569279647096 30.974 > 13 14 P 0.38930379492887 0.35032958261836 0.89569279647096 30.974 > 14 15 P 0.85032958261836 0.88930379492887 0.39569279647096 30.974 > 15 16 P 0.85032958261836 0.11069620507113 0.60430720352904 30.974 > 16 17 P 0.14967041738164 0.88930379492887 0.60430720352904 30.974 > 17 18 P 0.11069620507113 0.60430720352904 0.85032958261836 30.974 > 18 19 P 0.60430720352904 0.14967041738164 0.88930379492887 30.974 > 19 20 P 0.60430720352904 0.85032958261836 0.11069620507113 30.974 > 20 21 P 0.88930379492887 0.39569279647096 0.85032958261836 30.974 > 21 22 P 0.39569279647096 0.85032958261836 0.88930379492887 30.974 > 22 23 P 0.88930379492887 0.60430720352904 0.14967041738164 30.974 > 23 24 P 0.11069620507113 0.39569279647096 0.14967041738164 30.974 > 24 25 P 0.39569279647096 0.14967041738164 0.11069620507113 30.974 > 25 26 P 0.38930379492887 0.64967041738164 0.10430720352904 30.974 > 26 27 P 0.61069620507113 0.35032958261836 0.10430720352904 30.974 > 27 28 P 0.89569279647096 0.38930379492887 0.35032958261836 30.974 > 28 29 P 0.10430720352904 0.38930379492887 0.64967041738164 30.974 > 29 30 P 0.35032958261836 0.10430720352904 0.61069620507113 30.974 > 30 31 P 0.35032958261836 0.89569279647096 0.38930379492887 30.974 > 31 32 P 0.14967041738164 0.11069620507113 0.39569279647096 30.974 > 32 33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 33 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 34 35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 35 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 36 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 37 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 38 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 39 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 40 41 Ba 0.14916925600132 0.14916925600132 0.14916925600132 137.327 > 41 42 Ba 0.35083074399868 0.64916925600132 0.35083074399868 137.327 > 42 43 Ba 0.64916925600132 0.35083074399868 0.35083074399868 137.327 > 43 44 Ba 0.35083074399868 0.35083074399868 0.64916925600132 137.327 > 44 45 Ba 0.14916925600132 0.85083074399868 0.85083074399868 137.327 > 45 46 Ba 0.85083074399868 0.85083074399868 0.14916925600132 137.327 > 46 47 Ba 0.85083074399868 0.14916925600132 0.85083074399868 137.327 > 47 48 Ba 0.64916925600132 0.64916925600132 0.64916925600132 137.327 > 48 49 Ba 0.90872062219502 0.86324580769648 0.64918129298574 137.327 > 49 50 Ba 0.90872062219502 0.13675419230352 0.35081870701426 137.327 > 50 51 Ba 0.86324580769648 0.64918129298574 0.90872062219502 137.327 > 51 52 Ba 0.13675419230352 0.64918129298574 0.09127937780498 137.327 > 52 53 Ba 0.64918129298574 0.90872062219502 0.86324580769648 137.327 > 53 54 Ba 0.35081870701426 0.09127937780498 0.86324580769648 137.327 > 54 55 Ba 0.59127937780498 0.85081870701426 0.36324580769648 137.327 > 55 56 Ba 0.59127937780498 0.14918129298574 0.63675419230352 137.327 > 56 57 Ba 0.40872062219502 0.85081870701426 0.63675419230352 137.327 > 57 58 Ba 0.14918129298574 0.63675419230352 0.59127937780498 137.327 > 58 59 Ba 0.63675419230352 0.40872062219502 0.85081870701426 137.327 > 59 60 Ba 0.63675419230352 0.59127937780498 0.14918129298574 137.327 > 60 61 Ba 0.85081870701426 0.36324580769648 0.59127937780498 137.327 > 61 62 Ba 0.36324580769648 0.59127937780498 0.85081870701426 137.327 > 62 63 Ba 0.85081870701426 0.63675419230352 0.40872062219502 137.327 > 63 64 Ba 0.14918129298574 0.36324580769648 0.40872062219502 137.327 > 64 65 Ba 0.36324580769648 0.40872062219502 0.14918129298574 137.327 > 65 66 Ba 0.35081870701426 0.90872062219502 0.13675419230352 137.327 > 66 67 Ba 0.64918129298574 0.09127937780498 0.13675419230352 137.327 > 67 68 Ba 0.86324580769648 0.35081870701426 0.09127937780498 137.327 > 68 69 Ba 0.13675419230352 0.35081870701426 0.90872062219502 137.327 > 69 70 Ba 0.09127937780498 0.13675419230352 0.64918129298574 137.327 > 70 71 Ba 0.09127937780498 0.86324580769648 0.35081870701426 137.327 > 71 72 Ba 0.40872062219502 0.14918129298574 0.36324580769648 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4872856 0.0000000 0.0000000 0.0000000 9.4872856 0.0000000 0.0000000 0.0000000 9.4872856 -------------------------- Born effective charges -------------------------- 1 P -3.2719049 -0.6396001 -0.7375797 -0.7375797 -3.2719049 -0.6396001 -0.6396001 -0.7375797 -3.2719049 2 P -3.2719049 0.7375797 -0.6396001 0.6396001 -3.2719049 0.7375797 -0.7375797 0.6396001 -3.2719049 3 P -3.2719049 0.7375797 0.6396001 0.6396001 -3.2719049 -0.7375797 0.7375797 -0.6396001 -3.2719049 4 P -3.2719049 -0.7375797 0.6396001 -0.6396001 -3.2719049 0.7375797 0.7375797 0.6396001 -3.2719049 5 P -3.2719049 0.6396001 0.7375797 0.7375797 -3.2719049 -0.6396001 0.6396001 -0.7375797 -3.2719049 6 P -3.2719049 -0.6396001 0.7375797 -0.7375797 -3.2719049 0.6396001 0.6396001 0.7375797 -3.2719049 7 P -3.2719049 0.6396001 -0.7375797 0.7375797 -3.2719049 0.6396001 -0.6396001 0.7375797 -3.2719049 8 P -3.2719049 -0.7375797 -0.6396001 -0.6396001 -3.2719049 -0.7375797 -0.7375797 -0.6396001 -3.2719049 9 P -3.3841737 -0.8736946 0.7926534 -0.8016568 -3.3500637 0.7753709 0.7546484 0.8971334 -3.2942351 10 P -3.3841737 0.8736946 -0.7926534 0.8016568 -3.3500637 0.7753709 -0.7546484 0.8971334 -3.2942351 11 P -3.3500637 0.7753709 -0.8016568 0.8971334 -3.2942351 0.7546484 -0.8736946 0.7926534 -3.3841737 12 P -3.3500637 -0.7753709 -0.8016568 -0.8971334 -3.2942351 -0.7546484 -0.8736946 -0.7926534 -3.3841737 13 P -3.2942351 0.7546484 0.8971334 0.7926534 -3.3841737 -0.8736946 0.7753709 -0.8016568 -3.3500637 14 P -3.2942351 0.7546484 -0.8971334 0.7926534 -3.3841737 0.8736946 -0.7753709 0.8016568 -3.3500637 15 P -3.3841737 0.7926534 0.8736946 0.7546484 -3.2942351 -0.8971334 0.8016568 -0.7753709 -3.3500637 16 P -3.3841737 -0.7926534 -0.8736946 -0.7546484 -3.2942351 -0.8971334 -0.8016568 -0.7753709 -3.3500637 17 P -3.3841737 -0.7926534 0.8736946 -0.7546484 -3.2942351 0.8971334 0.8016568 0.7753709 -3.3500637 18 P -3.2942351 -0.8971334 -0.7546484 -0.7753709 -3.3500637 -0.8016568 -0.7926534 -0.8736946 -3.3841737 19 P -3.3500637 0.8016568 0.7753709 0.8736946 -3.3841737 -0.7926534 0.8971334 -0.7546484 -3.2942351 20 P -3.3500637 -0.8016568 -0.7753709 -0.8736946 -3.3841737 -0.7926534 -0.8971334 -0.7546484 -3.2942351 21 P -3.2942351 -0.8971334 0.7546484 -0.7753709 -3.3500637 0.8016568 0.7926534 0.8736946 -3.3841737 22 P -3.3500637 0.8016568 -0.7753709 0.8736946 -3.3841737 0.7926534 -0.8971334 0.7546484 -3.2942351 23 P -3.2942351 0.8971334 -0.7546484 0.7753709 -3.3500637 0.8016568 -0.7926534 0.8736946 -3.3841737 24 P -3.2942351 0.8971334 0.7546484 0.7753709 -3.3500637 -0.8016568 0.7926534 -0.8736946 -3.3841737 25 P -3.3500637 -0.8016568 0.7753709 -0.8736946 -3.3841737 0.7926534 0.8971334 0.7546484 -3.2942351 26 P -3.2942351 -0.7546484 0.8971334 -0.7926534 -3.3841737 0.8736946 0.7753709 0.8016568 -3.3500637 27 P -3.2942351 -0.7546484 -0.8971334 -0.7926534 -3.3841737 -0.8736946 -0.7753709 -0.8016568 -3.3500637 28 P -3.3500637 -0.7753709 0.8016568 -0.8971334 -3.2942351 0.7546484 0.8736946 0.7926534 -3.3841737 29 P -3.3500637 0.7753709 0.8016568 0.8971334 -3.2942351 -0.7546484 0.8736946 -0.7926534 -3.3841737 30 P -3.3841737 -0.8736946 -0.7926534 -0.8016568 -3.3500637 -0.7753709 -0.7546484 -0.8971334 -3.2942351 31 P -3.3841737 0.8736946 0.7926534 0.8016568 -3.3500637 -0.7753709 0.7546484 -0.8971334 -3.2942351 32 P -3.3841737 0.7926534 -0.8736946 0.7546484 -3.2942351 0.8971334 -0.8016568 0.7753709 -3.3500637 33 Ti 2.2858728 0.0000000 -0.0000000 -0.0000000 2.2858728 0.0000000 -0.0000000 0.0000000 2.2858728 34 Ti 2.2858728 0.0000000 -0.0000000 -0.0000000 2.2858728 0.0000000 -0.0000000 0.0000000 2.2858728 35 Ti 2.3010414 0.0000000 -0.0000000 -0.0000000 2.3393605 0.0232864 -0.0000000 -0.0232864 2.3393605 36 Ti 2.3393605 0.0000000 -0.0232864 -0.0000000 2.3010414 0.0000000 0.0232864 0.0000000 2.3393605 37 Ti 2.3393605 0.0000000 0.0232864 -0.0000000 2.3010414 0.0000000 -0.0232864 0.0000000 2.3393605 38 Ti 2.3393605 -0.0232864 -0.0000000 0.0232864 2.3393605 0.0000000 -0.0000000 0.0000000 2.3010414 39 Ti 2.3393605 0.0232864 -0.0000000 -0.0232864 2.3393605 0.0000000 -0.0000000 0.0000000 2.3010414 40 Ti 2.3010414 0.0000000 -0.0000000 -0.0000000 2.3393605 -0.0232864 -0.0000000 0.0232864 2.3393605 41 Ba 2.7317950 -0.0287692 0.4368054 0.4368054 2.7317950 -0.0287692 -0.0287692 0.4368054 2.7317950 42 Ba 2.7317950 -0.4368054 -0.0287692 0.0287692 2.7317950 -0.4368054 0.4368054 0.0287692 2.7317950 43 Ba 2.7317950 -0.4368054 0.0287692 0.0287692 2.7317950 0.4368054 -0.4368054 -0.0287692 2.7317950 44 Ba 2.7317950 0.4368054 0.0287692 -0.0287692 2.7317950 -0.4368054 -0.4368054 0.0287692 2.7317950 45 Ba 2.7317950 0.0287692 -0.4368054 -0.4368054 2.7317950 -0.0287692 0.0287692 0.4368054 2.7317950 46 Ba 2.7317950 -0.0287692 -0.4368054 0.4368054 2.7317950 0.0287692 0.0287692 -0.4368054 2.7317950 47 Ba 2.7317950 0.0287692 0.4368054 -0.4368054 2.7317950 0.0287692 -0.0287692 -0.4368054 2.7317950 48 Ba 2.7317950 0.4368054 -0.0287692 -0.0287692 2.7317950 0.4368054 0.4368054 -0.0287692 2.7317950 49 Ba 2.7462361 -0.4246672 0.4764162 -0.1366971 2.6879267 -0.2073616 0.0234910 -0.4157122 2.8180108 50 Ba 2.7462361 0.4246672 -0.4764162 0.1366971 2.6879267 -0.2073616 -0.0234910 -0.4157122 2.8180108 51 Ba 2.6879267 -0.2073616 -0.1366971 -0.4157122 2.8180108 0.0234910 -0.4246672 0.4764162 2.7462361 52 Ba 2.6879267 0.2073616 -0.1366971 0.4157122 2.8180108 -0.0234910 -0.4246672 -0.4764162 2.7462361 53 Ba 2.8180108 0.0234910 -0.4157122 0.4764162 2.7462361 -0.4246672 -0.2073616 -0.1366971 2.6879267 54 Ba 2.8180108 0.0234910 0.4157122 0.4764162 2.7462361 0.4246672 0.2073616 0.1366971 2.6879267 55 Ba 2.7462361 0.4764162 0.4246672 0.0234910 2.8180108 0.4157122 0.1366971 0.2073616 2.6879267 56 Ba 2.7462361 -0.4764162 -0.4246672 -0.0234910 2.8180108 0.4157122 -0.1366971 0.2073616 2.6879267 57 Ba 2.7462361 -0.4764162 0.4246672 -0.0234910 2.8180108 -0.4157122 0.1366971 -0.2073616 2.6879267 58 Ba 2.8180108 0.4157122 -0.0234910 0.2073616 2.6879267 -0.1366971 -0.4764162 -0.4246672 2.7462361 59 Ba 2.6879267 0.1366971 -0.2073616 0.4246672 2.7462361 -0.4764162 -0.4157122 -0.0234910 2.8180108 60 Ba 2.6879267 -0.1366971 0.2073616 -0.4246672 2.7462361 -0.4764162 0.4157122 -0.0234910 2.8180108 61 Ba 2.8180108 0.4157122 0.0234910 0.2073616 2.6879267 0.1366971 0.4764162 0.4246672 2.7462361 62 Ba 2.6879267 0.1366971 0.2073616 0.4246672 2.7462361 0.4764162 0.4157122 0.0234910 2.8180108 63 Ba 2.8180108 -0.4157122 -0.0234910 -0.2073616 2.6879267 0.1366971 -0.4764162 0.4246672 2.7462361 64 Ba 2.8180108 -0.4157122 0.0234910 -0.2073616 2.6879267 -0.1366971 0.4764162 -0.4246672 2.7462361 65 Ba 2.6879267 -0.1366971 -0.2073616 -0.4246672 2.7462361 0.4764162 -0.4157122 0.0234910 2.8180108 66 Ba 2.8180108 -0.0234910 -0.4157122 -0.4764162 2.7462361 0.4246672 -0.2073616 0.1366971 2.6879267 67 Ba 2.8180108 -0.0234910 0.4157122 -0.4764162 2.7462361 -0.4246672 0.2073616 -0.1366971 2.6879267 68 Ba 2.6879267 0.2073616 0.1366971 0.4157122 2.8180108 0.0234910 0.4246672 0.4764162 2.7462361 69 Ba 2.6879267 -0.2073616 0.1366971 -0.4157122 2.8180108 -0.0234910 0.4246672 -0.4764162 2.7462361 70 Ba 2.7462361 -0.4246672 -0.4764162 -0.1366971 2.6879267 0.2073616 -0.0234910 0.4157122 2.8180108 71 Ba 2.7462361 0.4246672 0.4764162 0.1366971 2.6879267 0.2073616 0.0234910 0.4157122 2.8180108 72 Ba 2.7462361 0.4764162 -0.4246672 0.0234910 2.8180108 -0.4157122 -0.1366971 -0.2073616 2.6879267 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxy) -0.00000000 (xzy) -0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:29:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:29:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.091428369999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.091428369999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.091428369999997 Atomic positions (fractional): 1 P 0.89498818357315 0.89498818357315 0.89498818357315 30.974 2 P 0.60501181642685 0.39498818357315 0.60501181642685 30.974 3 P 0.39498818357315 0.60501181642685 0.60501181642685 30.974 4 P 0.60501181642685 0.60501181642685 0.39498818357315 30.974 5 P 0.89498818357315 0.10501181642685 0.10501181642685 30.974 6 P 0.10501181642685 0.10501181642685 0.89498818357315 30.974 7 P 0.10501181642685 0.89498818357315 0.10501181642685 30.974 8 P 0.39498818357315 0.39498818357315 0.39498818357315 30.974 9 P 0.64967041738164 0.89569279647096 0.61069620507113 30.974 10 P 0.64967041738164 0.10430720352904 0.38930379492887 30.974 11 P 0.89569279647096 0.61069620507113 0.64967041738164 30.974 12 P 0.10430720352904 0.61069620507113 0.35032958261836 30.974 13 P 0.61069620507113 0.64967041738164 0.89569279647096 30.974 14 P 0.38930379492887 0.35032958261836 0.89569279647096 30.974 15 P 0.85032958261836 0.88930379492887 0.39569279647096 30.974 16 P 0.85032958261836 0.11069620507113 0.60430720352904 30.974 17 P 0.14967041738164 0.88930379492887 0.60430720352904 30.974 18 P 0.11069620507113 0.60430720352904 0.85032958261836 30.974 19 P 0.60430720352904 0.14967041738164 0.88930379492887 30.974 20 P 0.60430720352904 0.85032958261836 0.11069620507113 30.974 21 P 0.88930379492887 0.39569279647096 0.85032958261836 30.974 22 P 0.39569279647096 0.85032958261836 0.88930379492887 30.974 23 P 0.88930379492887 0.60430720352904 0.14967041738164 30.974 24 P 0.11069620507113 0.39569279647096 0.14967041738164 30.974 25 P 0.39569279647096 0.14967041738164 0.11069620507113 30.974 26 P 0.38930379492887 0.64967041738164 0.10430720352904 30.974 27 P 0.61069620507113 0.35032958261836 0.10430720352904 30.974 28 P 0.89569279647096 0.38930379492887 0.35032958261836 30.974 29 P 0.10430720352904 0.38930379492887 0.64967041738164 30.974 30 P 0.35032958261836 0.10430720352904 0.61069620507113 30.974 31 P 0.35032958261836 0.89569279647096 0.38930379492887 30.974 32 P 0.14967041738164 0.11069620507113 0.39569279647096 30.974 33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 41 Ba 0.14916925600132 0.14916925600132 0.14916925600132 137.327 42 Ba 0.35083074399868 0.64916925600132 0.35083074399868 137.327 43 Ba 0.64916925600132 0.35083074399868 0.35083074399868 137.327 44 Ba 0.35083074399868 0.35083074399868 0.64916925600132 137.327 45 Ba 0.14916925600132 0.85083074399868 0.85083074399868 137.327 46 Ba 0.85083074399868 0.85083074399868 0.14916925600132 137.327 47 Ba 0.85083074399868 0.14916925600132 0.85083074399868 137.327 48 Ba 0.64916925600132 0.64916925600132 0.64916925600132 137.327 49 Ba 0.90872062219502 0.86324580769648 0.64918129298574 137.327 50 Ba 0.90872062219502 0.13675419230352 0.35081870701426 137.327 51 Ba 0.86324580769648 0.64918129298574 0.90872062219502 137.327 52 Ba 0.13675419230352 0.64918129298574 0.09127937780498 137.327 53 Ba 0.64918129298574 0.90872062219502 0.86324580769648 137.327 54 Ba 0.35081870701426 0.09127937780498 0.86324580769648 137.327 55 Ba 0.59127937780498 0.85081870701426 0.36324580769648 137.327 56 Ba 0.59127937780498 0.14918129298574 0.63675419230352 137.327 57 Ba 0.40872062219502 0.85081870701426 0.63675419230352 137.327 58 Ba 0.14918129298574 0.63675419230352 0.59127937780498 137.327 59 Ba 0.63675419230352 0.40872062219502 0.85081870701426 137.327 60 Ba 0.63675419230352 0.59127937780498 0.14918129298574 137.327 61 Ba 0.85081870701426 0.36324580769648 0.59127937780498 137.327 62 Ba 0.36324580769648 0.59127937780498 0.85081870701426 137.327 63 Ba 0.85081870701426 0.63675419230352 0.40872062219502 137.327 64 Ba 0.14918129298574 0.36324580769648 0.40872062219502 137.327 65 Ba 0.36324580769648 0.40872062219502 0.14918129298574 137.327 66 Ba 0.35081870701426 0.90872062219502 0.13675419230352 137.327 67 Ba 0.64918129298574 0.09127937780498 0.13675419230352 137.327 68 Ba 0.86324580769648 0.35081870701426 0.09127937780498 137.327 69 Ba 0.13675419230352 0.35081870701426 0.90872062219502 137.327 70 Ba 0.09127937780498 0.13675419230352 0.64918129298574 137.327 71 Ba 0.09127937780498 0.86324580769648 0.35081870701426 137.327 72 Ba 0.40872062219502 0.14918129298574 0.36324580769648 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.091428369999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.091428369999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.091428369999997 Atomic positions (fractional): 1 P 0.89498818357315 0.89498818357315 0.89498818357315 30.974 > 1 2 P 0.60501181642685 0.39498818357315 0.60501181642685 30.974 > 2 3 P 0.39498818357315 0.60501181642685 0.60501181642685 30.974 > 3 4 P 0.60501181642685 0.60501181642685 0.39498818357315 30.974 > 4 5 P 0.89498818357315 0.10501181642685 0.10501181642685 30.974 > 5 6 P 0.10501181642685 0.10501181642685 0.89498818357315 30.974 > 6 7 P 0.10501181642685 0.89498818357315 0.10501181642685 30.974 > 7 8 P 0.39498818357315 0.39498818357315 0.39498818357315 30.974 > 8 9 P 0.64967041738164 0.89569279647096 0.61069620507113 30.974 > 9 10 P 0.64967041738164 0.10430720352904 0.38930379492887 30.974 > 10 11 P 0.89569279647096 0.61069620507113 0.64967041738164 30.974 > 11 12 P 0.10430720352904 0.61069620507113 0.35032958261836 30.974 > 12 13 P 0.61069620507113 0.64967041738164 0.89569279647096 30.974 > 13 14 P 0.38930379492887 0.35032958261836 0.89569279647096 30.974 > 14 15 P 0.85032958261836 0.88930379492887 0.39569279647096 30.974 > 15 16 P 0.85032958261836 0.11069620507113 0.60430720352904 30.974 > 16 17 P 0.14967041738164 0.88930379492887 0.60430720352904 30.974 > 17 18 P 0.11069620507113 0.60430720352904 0.85032958261836 30.974 > 18 19 P 0.60430720352904 0.14967041738164 0.88930379492887 30.974 > 19 20 P 0.60430720352904 0.85032958261836 0.11069620507113 30.974 > 20 21 P 0.88930379492887 0.39569279647096 0.85032958261836 30.974 > 21 22 P 0.39569279647096 0.85032958261836 0.88930379492887 30.974 > 22 23 P 0.88930379492887 0.60430720352904 0.14967041738164 30.974 > 23 24 P 0.11069620507113 0.39569279647096 0.14967041738164 30.974 > 24 25 P 0.39569279647096 0.14967041738164 0.11069620507113 30.974 > 25 26 P 0.38930379492887 0.64967041738164 0.10430720352904 30.974 > 26 27 P 0.61069620507113 0.35032958261836 0.10430720352904 30.974 > 27 28 P 0.89569279647096 0.38930379492887 0.35032958261836 30.974 > 28 29 P 0.10430720352904 0.38930379492887 0.64967041738164 30.974 > 29 30 P 0.35032958261836 0.10430720352904 0.61069620507113 30.974 > 30 31 P 0.35032958261836 0.89569279647096 0.38930379492887 30.974 > 31 32 P 0.14967041738164 0.11069620507113 0.39569279647096 30.974 > 32 33 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 33 34 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 34 35 Ti 0.75000000000000 0.00000000000000 0.50000000000000 47.867 > 35 36 Ti 0.50000000000000 0.75000000000000 0.00000000000000 47.867 > 36 37 Ti 0.50000000000000 0.25000000000000 0.00000000000000 47.867 > 37 38 Ti 0.00000000000000 0.50000000000000 0.25000000000000 47.867 > 38 39 Ti 0.00000000000000 0.50000000000000 0.75000000000000 47.867 > 39 40 Ti 0.25000000000000 0.00000000000000 0.50000000000000 47.867 > 40 41 Ba 0.14916925600132 0.14916925600132 0.14916925600132 137.327 > 41 42 Ba 0.35083074399868 0.64916925600132 0.35083074399868 137.327 > 42 43 Ba 0.64916925600132 0.35083074399868 0.35083074399868 137.327 > 43 44 Ba 0.35083074399868 0.35083074399868 0.64916925600132 137.327 > 44 45 Ba 0.14916925600132 0.85083074399868 0.85083074399868 137.327 > 45 46 Ba 0.85083074399868 0.85083074399868 0.14916925600132 137.327 > 46 47 Ba 0.85083074399868 0.14916925600132 0.85083074399868 137.327 > 47 48 Ba 0.64916925600132 0.64916925600132 0.64916925600132 137.327 > 48 49 Ba 0.90872062219502 0.86324580769648 0.64918129298574 137.327 > 49 50 Ba 0.90872062219502 0.13675419230352 0.35081870701426 137.327 > 50 51 Ba 0.86324580769648 0.64918129298574 0.90872062219502 137.327 > 51 52 Ba 0.13675419230352 0.64918129298574 0.09127937780498 137.327 > 52 53 Ba 0.64918129298574 0.90872062219502 0.86324580769648 137.327 > 53 54 Ba 0.35081870701426 0.09127937780498 0.86324580769648 137.327 > 54 55 Ba 0.59127937780498 0.85081870701426 0.36324580769648 137.327 > 55 56 Ba 0.59127937780498 0.14918129298574 0.63675419230352 137.327 > 56 57 Ba 0.40872062219502 0.85081870701426 0.63675419230352 137.327 > 57 58 Ba 0.14918129298574 0.63675419230352 0.59127937780498 137.327 > 58 59 Ba 0.63675419230352 0.40872062219502 0.85081870701426 137.327 > 59 60 Ba 0.63675419230352 0.59127937780498 0.14918129298574 137.327 > 60 61 Ba 0.85081870701426 0.36324580769648 0.59127937780498 137.327 > 61 62 Ba 0.36324580769648 0.59127937780498 0.85081870701426 137.327 > 62 63 Ba 0.85081870701426 0.63675419230352 0.40872062219502 137.327 > 63 64 Ba 0.14918129298574 0.36324580769648 0.40872062219502 137.327 > 64 65 Ba 0.36324580769648 0.40872062219502 0.14918129298574 137.327 > 65 66 Ba 0.35081870701426 0.90872062219502 0.13675419230352 137.327 > 66 67 Ba 0.64918129298574 0.09127937780498 0.13675419230352 137.327 > 67 68 Ba 0.86324580769648 0.35081870701426 0.09127937780498 137.327 > 68 69 Ba 0.13675419230352 0.35081870701426 0.90872062219502 137.327 > 69 70 Ba 0.09127937780498 0.13675419230352 0.64918129298574 137.327 > 70 71 Ba 0.09127937780498 0.86324580769648 0.35081870701426 137.327 > 71 72 Ba 0.40872062219502 0.14918129298574 0.36324580769648 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4872856 0.0000000 0.0000000 0.0000000 9.4872856 0.0000000 0.0000000 0.0000000 9.4872856 -------------------------- Born effective charges -------------------------- 1 P -3.2719049 -0.6396001 -0.7375797 -0.7375797 -3.2719049 -0.6396001 -0.6396001 -0.7375797 -3.2719049 2 P -3.2719049 0.7375797 -0.6396001 0.6396001 -3.2719049 0.7375797 -0.7375797 0.6396001 -3.2719049 3 P -3.2719049 0.7375797 0.6396001 0.6396001 -3.2719049 -0.7375797 0.7375797 -0.6396001 -3.2719049 4 P -3.2719049 -0.7375797 0.6396001 -0.6396001 -3.2719049 0.7375797 0.7375797 0.6396001 -3.2719049 5 P -3.2719049 0.6396001 0.7375797 0.7375797 -3.2719049 -0.6396001 0.6396001 -0.7375797 -3.2719049 6 P -3.2719049 -0.6396001 0.7375797 -0.7375797 -3.2719049 0.6396001 0.6396001 0.7375797 -3.2719049 7 P -3.2719049 0.6396001 -0.7375797 0.7375797 -3.2719049 0.6396001 -0.6396001 0.7375797 -3.2719049 8 P -3.2719049 -0.7375797 -0.6396001 -0.6396001 -3.2719049 -0.7375797 -0.7375797 -0.6396001 -3.2719049 9 P -3.3841737 -0.8736946 0.7926534 -0.8016568 -3.3500637 0.7753709 0.7546484 0.8971334 -3.2942351 10 P -3.3841737 0.8736946 -0.7926534 0.8016568 -3.3500637 0.7753709 -0.7546484 0.8971334 -3.2942351 11 P -3.3500637 0.7753709 -0.8016568 0.8971334 -3.2942351 0.7546484 -0.8736946 0.7926534 -3.3841737 12 P -3.3500637 -0.7753709 -0.8016568 -0.8971334 -3.2942351 -0.7546484 -0.8736946 -0.7926534 -3.3841737 13 P -3.2942351 0.7546484 0.8971334 0.7926534 -3.3841737 -0.8736946 0.7753709 -0.8016568 -3.3500637 14 P -3.2942351 0.7546484 -0.8971334 0.7926534 -3.3841737 0.8736946 -0.7753709 0.8016568 -3.3500637 15 P -3.3841737 0.7926534 0.8736946 0.7546484 -3.2942351 -0.8971334 0.8016568 -0.7753709 -3.3500637 16 P -3.3841737 -0.7926534 -0.8736946 -0.7546484 -3.2942351 -0.8971334 -0.8016568 -0.7753709 -3.3500637 17 P -3.3841737 -0.7926534 0.8736946 -0.7546484 -3.2942351 0.8971334 0.8016568 0.7753709 -3.3500637 18 P -3.2942351 -0.8971334 -0.7546484 -0.7753709 -3.3500637 -0.8016568 -0.7926534 -0.8736946 -3.3841737 19 P -3.3500637 0.8016568 0.7753709 0.8736946 -3.3841737 -0.7926534 0.8971334 -0.7546484 -3.2942351 20 P -3.3500637 -0.8016568 -0.7753709 -0.8736946 -3.3841737 -0.7926534 -0.8971334 -0.7546484 -3.2942351 21 P -3.2942351 -0.8971334 0.7546484 -0.7753709 -3.3500637 0.8016568 0.7926534 0.8736946 -3.3841737 22 P -3.3500637 0.8016568 -0.7753709 0.8736946 -3.3841737 0.7926534 -0.8971334 0.7546484 -3.2942351 23 P -3.2942351 0.8971334 -0.7546484 0.7753709 -3.3500637 0.8016568 -0.7926534 0.8736946 -3.3841737 24 P -3.2942351 0.8971334 0.7546484 0.7753709 -3.3500637 -0.8016568 0.7926534 -0.8736946 -3.3841737 25 P -3.3500637 -0.8016568 0.7753709 -0.8736946 -3.3841737 0.7926534 0.8971334 0.7546484 -3.2942351 26 P -3.2942351 -0.7546484 0.8971334 -0.7926534 -3.3841737 0.8736946 0.7753709 0.8016568 -3.3500637 27 P -3.2942351 -0.7546484 -0.8971334 -0.7926534 -3.3841737 -0.8736946 -0.7753709 -0.8016568 -3.3500637 28 P -3.3500637 -0.7753709 0.8016568 -0.8971334 -3.2942351 0.7546484 0.8736946 0.7926534 -3.3841737 29 P -3.3500637 0.7753709 0.8016568 0.8971334 -3.2942351 -0.7546484 0.8736946 -0.7926534 -3.3841737 30 P -3.3841737 -0.8736946 -0.7926534 -0.8016568 -3.3500637 -0.7753709 -0.7546484 -0.8971334 -3.2942351 31 P -3.3841737 0.8736946 0.7926534 0.8016568 -3.3500637 -0.7753709 0.7546484 -0.8971334 -3.2942351 32 P -3.3841737 0.7926534 -0.8736946 0.7546484 -3.2942351 0.8971334 -0.8016568 0.7753709 -3.3500637 33 Ti 2.2858728 0.0000000 -0.0000000 -0.0000000 2.2858728 0.0000000 -0.0000000 0.0000000 2.2858728 34 Ti 2.2858728 0.0000000 -0.0000000 -0.0000000 2.2858728 0.0000000 -0.0000000 0.0000000 2.2858728 35 Ti 2.3010414 0.0000000 -0.0000000 -0.0000000 2.3393605 0.0232864 -0.0000000 -0.0232864 2.3393605 36 Ti 2.3393605 0.0000000 -0.0232864 -0.0000000 2.3010414 0.0000000 0.0232864 0.0000000 2.3393605 37 Ti 2.3393605 0.0000000 0.0232864 -0.0000000 2.3010414 0.0000000 -0.0232864 0.0000000 2.3393605 38 Ti 2.3393605 -0.0232864 -0.0000000 0.0232864 2.3393605 0.0000000 -0.0000000 0.0000000 2.3010414 39 Ti 2.3393605 0.0232864 -0.0000000 -0.0232864 2.3393605 0.0000000 -0.0000000 0.0000000 2.3010414 40 Ti 2.3010414 0.0000000 -0.0000000 -0.0000000 2.3393605 -0.0232864 -0.0000000 0.0232864 2.3393605 41 Ba 2.7317950 -0.0287692 0.4368054 0.4368054 2.7317950 -0.0287692 -0.0287692 0.4368054 2.7317950 42 Ba 2.7317950 -0.4368054 -0.0287692 0.0287692 2.7317950 -0.4368054 0.4368054 0.0287692 2.7317950 43 Ba 2.7317950 -0.4368054 0.0287692 0.0287692 2.7317950 0.4368054 -0.4368054 -0.0287692 2.7317950 44 Ba 2.7317950 0.4368054 0.0287692 -0.0287692 2.7317950 -0.4368054 -0.4368054 0.0287692 2.7317950 45 Ba 2.7317950 0.0287692 -0.4368054 -0.4368054 2.7317950 -0.0287692 0.0287692 0.4368054 2.7317950 46 Ba 2.7317950 -0.0287692 -0.4368054 0.4368054 2.7317950 0.0287692 0.0287692 -0.4368054 2.7317950 47 Ba 2.7317950 0.0287692 0.4368054 -0.4368054 2.7317950 0.0287692 -0.0287692 -0.4368054 2.7317950 48 Ba 2.7317950 0.4368054 -0.0287692 -0.0287692 2.7317950 0.4368054 0.4368054 -0.0287692 2.7317950 49 Ba 2.7462361 -0.4246672 0.4764162 -0.1366971 2.6879267 -0.2073616 0.0234910 -0.4157122 2.8180108 50 Ba 2.7462361 0.4246672 -0.4764162 0.1366971 2.6879267 -0.2073616 -0.0234910 -0.4157122 2.8180108 51 Ba 2.6879267 -0.2073616 -0.1366971 -0.4157122 2.8180108 0.0234910 -0.4246672 0.4764162 2.7462361 52 Ba 2.6879267 0.2073616 -0.1366971 0.4157122 2.8180108 -0.0234910 -0.4246672 -0.4764162 2.7462361 53 Ba 2.8180108 0.0234910 -0.4157122 0.4764162 2.7462361 -0.4246672 -0.2073616 -0.1366971 2.6879267 54 Ba 2.8180108 0.0234910 0.4157122 0.4764162 2.7462361 0.4246672 0.2073616 0.1366971 2.6879267 55 Ba 2.7462361 0.4764162 0.4246672 0.0234910 2.8180108 0.4157122 0.1366971 0.2073616 2.6879267 56 Ba 2.7462361 -0.4764162 -0.4246672 -0.0234910 2.8180108 0.4157122 -0.1366971 0.2073616 2.6879267 57 Ba 2.7462361 -0.4764162 0.4246672 -0.0234910 2.8180108 -0.4157122 0.1366971 -0.2073616 2.6879267 58 Ba 2.8180108 0.4157122 -0.0234910 0.2073616 2.6879267 -0.1366971 -0.4764162 -0.4246672 2.7462361 59 Ba 2.6879267 0.1366971 -0.2073616 0.4246672 2.7462361 -0.4764162 -0.4157122 -0.0234910 2.8180108 60 Ba 2.6879267 -0.1366971 0.2073616 -0.4246672 2.7462361 -0.4764162 0.4157122 -0.0234910 2.8180108 61 Ba 2.8180108 0.4157122 0.0234910 0.2073616 2.6879267 0.1366971 0.4764162 0.4246672 2.7462361 62 Ba 2.6879267 0.1366971 0.2073616 0.4246672 2.7462361 0.4764162 0.4157122 0.0234910 2.8180108 63 Ba 2.8180108 -0.4157122 -0.0234910 -0.2073616 2.6879267 0.1366971 -0.4764162 0.4246672 2.7462361 64 Ba 2.8180108 -0.4157122 0.0234910 -0.2073616 2.6879267 -0.1366971 0.4764162 -0.4246672 2.7462361 65 Ba 2.6879267 -0.1366971 -0.2073616 -0.4246672 2.7462361 0.4764162 -0.4157122 0.0234910 2.8180108 66 Ba 2.8180108 -0.0234910 -0.4157122 -0.4764162 2.7462361 0.4246672 -0.2073616 0.1366971 2.6879267 67 Ba 2.8180108 -0.0234910 0.4157122 -0.4764162 2.7462361 -0.4246672 0.2073616 -0.1366971 2.6879267 68 Ba 2.6879267 0.2073616 0.1366971 0.4157122 2.8180108 0.0234910 0.4246672 0.4764162 2.7462361 69 Ba 2.6879267 -0.2073616 0.1366971 -0.4157122 2.8180108 -0.0234910 0.4246672 -0.4764162 2.7462361 70 Ba 2.7462361 -0.4246672 -0.4764162 -0.1366971 2.6879267 0.2073616 -0.0234910 0.4157122 2.8180108 71 Ba 2.7462361 0.4246672 0.4764162 0.1366971 2.6879267 0.2073616 0.0234910 0.4157122 2.8180108 72 Ba 2.7462361 0.4764162 -0.4246672 0.0234910 2.8180108 -0.4157122 -0.1366971 -0.2073616 2.6879267 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxy) -0.00000000 (xzy) -0.00000000 (xyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.32, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.090 ( 0.000 -0.000 0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.090 ( -0.000 -0.000 0.000) 0.000 1.110 ( -0.000 -0.000 0.000) 0.000 1.110 ( -0.000 -0.000 0.000) 0.000 1.110 ( 0.000 -0.000 0.000) 0.000 1.391 ( -0.000 -0.000 0.000) 0.000 1.391 ( -0.000 -0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.395 ( -0.000 -0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.647 ( -0.000 -0.000 0.000) 0.000 1.647 ( -0.000 -0.000 0.000) 0.000 1.710 ( -0.000 -0.000 0.000) 0.000 1.710 ( -0.000 -0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.741 ( -0.000 0.000 0.000) 0.000 1.741 ( -0.000 -0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.763 ( -0.000 -0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.768 ( -0.000 -0.000 0.000) 0.000 1.768 ( -0.000 0.000 0.000) 0.000 1.768 ( -0.000 -0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 -0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 -0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 -0.000 0.000) 0.000 1.873 ( -0.000 -0.000 0.000) 0.000 1.937 ( -0.000 -0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.969 ( -0.000 -0.000 0.000) 0.000 2.009 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.041 ( -0.000 0.000 0.000) 0.000 2.041 ( -0.000 -0.000 0.000) 0.000 2.041 ( -0.000 -0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 -0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 -0.000 0.000) 0.000 2.229 ( -0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.273 ( -0.000 -0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 -0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.479 ( -0.000 -0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.491 ( -0.000 -0.000 0.000) 0.000 2.491 ( -0.000 0.000 0.000) 0.000 2.552 ( 0.000 -0.000 0.000) 0.000 2.552 ( 0.000 0.000 0.000) 0.000 2.552 ( -0.000 -0.000 0.000) 0.000 2.624 ( -0.000 -0.000 0.000) 0.000 2.624 ( -0.000 0.000 0.000) 0.000 2.624 ( -0.000 0.000 0.000) 0.000 2.696 ( -0.000 -0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.734 ( -0.000 -0.000 0.000) 0.000 2.762 ( -0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.762 ( -0.000 -0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.846 ( -0.000 -0.000 0.000) 0.000 2.846 ( -0.000 -0.000 0.000) 0.000 2.953 ( 0.000 -0.000 0.000) 0.000 2.953 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.225 ( -0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.944 ( -0.000 -0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 3.944 ( -0.000 0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 4.051 ( -0.000 -0.000 0.000) 0.000 4.051 ( -0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.113 ( -0.000 -0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.210 ( -0.000 -0.000 0.000) 0.000 4.210 ( -0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.249 ( -0.000 -0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 -0.000 0.000) 0.000 4.254 ( -0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.318 ( -0.000 -0.000 0.000) 0.000 4.318 ( -0.000 0.000 0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 4.362 ( -0.000 0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 4.440 ( -0.000 0.000 0.000) 0.000 4.440 ( 0.000 -0.000 0.000) 0.000 4.440 ( -0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.593 ( -0.000 0.000 0.000) 0.000 4.593 ( -0.000 0.000 0.000) 0.000 4.593 ( -0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.784 ( -0.000 -0.000 0.000) 0.000 4.784 ( -0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.518 ( 0.000 0.000 0.000) 0.000 5.518 ( 0.000 -0.000 0.000) 0.000 5.541 ( -0.000 0.000 0.000) 0.000 5.541 ( -0.000 -0.000 0.000) 0.000 5.541 ( -0.000 0.000 0.000) 0.000 5.569 ( 0.000 -0.000 0.000) 0.000 5.569 ( -0.000 -0.000 0.000) 0.000 5.569 ( -0.000 -0.000 0.000) 0.000 5.730 ( 0.000 0.000 0.000) 0.000 5.730 ( 0.000 0.000 0.000) 0.000 5.730 ( -0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 -0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.799 ( 0.000 0.000 0.000) 0.000 5.803 ( 0.000 0.000 0.000) 0.000 5.803 ( 0.000 0.000 0.000) 0.000 5.803 ( 0.000 0.000 0.000) 0.000 5.847 ( -0.000 0.000 0.000) 0.000 5.847 ( -0.000 0.000 0.000) 0.000 5.931 ( 0.000 0.000 0.000) 0.000 5.931 ( -0.000 -0.000 0.000) 0.000 6.045 ( -0.000 0.000 0.000) 0.000 6.045 ( 0.000 -0.000 0.000) 0.000 6.045 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.156 ( 0.000 -0.000 0.000) 0.000 6.156 ( -0.000 -0.000 0.000) 0.000 6.156 ( 0.000 0.000 0.000) 0.000 6.325 ( 0.000 0.000 0.000) 0.000 6.325 ( 0.000 0.000 0.000) 0.000 6.325 ( -0.000 0.000 0.000) 0.000 10.159 ( 0.000 0.000 0.000) 0.000 10.209 ( 0.000 0.000 0.000) 0.000 10.209 ( 0.000 0.000 0.000) 0.000 10.253 ( 0.000 0.000 0.000) 0.000 10.305 ( 0.000 0.000 0.000) 0.000 10.313 ( 0.000 0.000 0.000) 0.000 10.313 ( 0.000 -0.000 0.000) 0.000 10.313 ( -0.000 -0.000 0.000) 0.000 10.672 ( 0.000 -0.000 0.000) 0.000 10.672 ( -0.000 -0.000 0.000) 0.000 10.672 ( 0.000 -0.000 0.000) 0.000 10.732 ( 0.000 0.000 0.000) 0.000 10.732 ( 0.000 0.000 0.000) 0.000 10.732 ( -0.000 -0.000 0.000) 0.000 10.882 ( 0.000 -0.000 0.000) 0.000 10.882 ( 0.000 0.000 0.000) 0.000 10.882 ( -0.000 -0.000 0.000) 0.000 10.901 ( 0.000 -0.000 0.000) 0.000 10.901 ( 0.000 -0.000 0.000) 0.000 10.901 ( -0.000 -0.000 0.000) 0.000 10.953 ( 0.000 0.000 0.000) 0.000 10.953 ( 0.000 0.000 0.000) 0.000 10.953 ( -0.000 -0.000 0.000) 0.000 11.011 ( 0.000 0.000 0.000) 0.000 11.011 ( 0.000 0.000 0.000) 0.000 11.020 ( 0.000 0.000 0.000) 0.000 11.020 ( -0.000 -0.000 0.000) 0.000 11.020 ( -0.000 -0.000 0.000) 0.000 11.024 ( 0.000 0.000 0.000) 0.000 11.532 ( -0.000 -0.000 0.000) 0.000 11.532 ( 0.000 0.000 0.000) 0.000 11.532 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 18.786 0.000 0.000) 18.786 0.369 ( 18.786 0.000 0.000) 18.786 0.809 ( 40.958 0.000 0.000) 40.958 0.973 ( -10.477 0.000 0.000) 10.477 0.973 ( -10.477 0.000 0.000) 10.477 1.212 ( 7.435 0.000 0.000) 7.435 1.212 ( 7.435 0.000 0.000) 7.435 1.219 ( 11.469 0.000 0.000) 11.469 1.260 ( 12.957 0.000 0.000) 12.957 1.352 ( 2.736 0.000 0.000) 2.736 1.352 ( 2.736 0.000 0.000) 2.736 1.432 ( 3.588 0.000 0.000) 3.588 1.439 ( 4.654 0.000 0.000) 4.654 1.473 ( 0.867 0.000 0.000) 0.867 1.473 ( 0.867 0.000 0.000) 0.867 1.596 ( -4.277 0.000 0.000) 4.277 1.612 ( -2.695 0.000 0.000) 2.695 1.637 ( -6.729 0.000 0.000) 6.729 1.637 ( -6.729 0.000 0.000) 6.729 1.671 ( -4.075 0.000 0.000) 4.075 1.707 ( -2.751 0.000 0.000) 2.751 1.707 ( -2.751 0.000 0.000) 2.751 1.714 ( -6.383 0.000 0.000) 6.383 1.726 ( -0.454 0.000 0.000) 0.454 1.726 ( -0.454 0.000 0.000) 0.454 1.750 ( -0.367 0.000 0.000) 0.367 1.758 ( -1.378 0.000 0.000) 1.378 1.758 ( -1.378 0.000 0.000) 1.378 1.762 ( -2.433 0.000 0.000) 2.433 1.802 ( -1.110 0.000 0.000) 1.110 1.821 ( -1.074 0.000 0.000) 1.074 1.829 ( 0.259 0.000 0.000) 0.259 1.829 ( 0.259 0.000 0.000) 0.259 1.832 ( 0.030 0.000 0.000) 0.030 1.868 ( -0.515 0.000 0.000) 0.515 1.874 ( 0.856 0.000 0.000) 0.856 1.876 ( 0.723 0.000 0.000) 0.723 1.881 ( 1.149 0.000 0.000) 1.149 1.881 ( 1.149 0.000 0.000) 1.149 1.915 ( -2.289 0.000 0.000) 2.289 1.915 ( -2.289 0.000 0.000) 2.289 1.959 ( 2.595 0.000 0.000) 2.595 1.991 ( 3.918 0.000 0.000) 3.918 1.993 ( 1.183 0.000 0.000) 1.183 1.993 ( 1.183 0.000 0.000) 1.183 2.000 ( -4.176 0.000 0.000) 4.176 2.025 ( -0.150 0.000 0.000) 0.150 2.044 ( -0.723 0.000 0.000) 0.723 2.052 ( 0.832 0.000 0.000) 0.832 2.052 ( 0.832 0.000 0.000) 0.832 2.115 ( -2.124 0.000 0.000) 2.124 2.115 ( -2.124 0.000 0.000) 2.124 2.148 ( -1.999 0.000 0.000) 1.999 2.154 ( -0.913 0.000 0.000) 0.913 2.154 ( -0.913 0.000 0.000) 0.913 2.162 ( -8.193 0.000 0.000) 8.193 2.194 ( -3.081 0.000 0.000) 3.081 2.223 ( 1.383 0.000 0.000) 1.383 2.253 ( -4.301 0.000 0.000) 4.301 2.269 ( 2.425 0.000 0.000) 2.425 2.269 ( 2.425 0.000 0.000) 2.425 2.280 ( -9.333 0.000 0.000) 9.333 2.332 ( -4.521 0.000 0.000) 4.521 2.352 ( -5.229 0.000 0.000) 5.229 2.442 ( 1.479 0.000 0.000) 1.479 2.442 ( 1.479 0.000 0.000) 1.479 2.473 ( 0.618 0.000 0.000) 0.618 2.497 ( 7.235 0.000 0.000) 7.235 2.520 ( 3.694 0.000 0.000) 3.694 2.520 ( 3.694 0.000 0.000) 3.694 2.541 ( 6.006 0.000 0.000) 6.006 2.559 ( 0.244 0.000 0.000) 0.244 2.564 ( 1.123 0.000 0.000) 1.123 2.564 ( 1.123 0.000 0.000) 1.123 2.626 ( -1.313 0.000 0.000) 1.313 2.628 ( 0.576 0.000 0.000) 0.576 2.628 ( 0.576 0.000 0.000) 0.576 2.718 ( 2.700 0.000 0.000) 2.700 2.728 ( -1.635 0.000 0.000) 1.635 2.728 ( -1.635 0.000 0.000) 1.635 2.728 ( 0.066 0.000 0.000) 0.066 2.745 ( 2.768 0.000 0.000) 2.768 2.772 ( 2.165 0.000 0.000) 2.165 2.777 ( 2.114 0.000 0.000) 2.114 2.777 ( 2.114 0.000 0.000) 2.114 2.796 ( -3.525 0.000 0.000) 3.525 2.836 ( -0.699 0.000 0.000) 0.699 2.877 ( 3.618 0.000 0.000) 3.618 2.892 ( 2.348 0.000 0.000) 2.348 2.924 ( -2.780 0.000 0.000) 2.780 2.971 ( 2.062 0.000 0.000) 2.062 3.033 ( -3.065 0.000 0.000) 3.065 3.131 ( 0.920 0.000 0.000) 0.920 3.192 ( -2.909 0.000 0.000) 2.909 3.192 ( -2.909 0.000 0.000) 2.909 3.232 ( -0.625 0.000 0.000) 0.625 3.950 ( 0.474 0.000 0.000) 0.474 3.950 ( 0.474 0.000 0.000) 0.474 3.972 ( 2.837 0.000 0.000) 2.837 3.985 ( -1.495 0.000 0.000) 1.495 3.985 ( -1.495 0.000 0.000) 1.495 4.044 ( -1.146 0.000 0.000) 1.146 4.049 ( 1.406 0.000 0.000) 1.406 4.049 ( 1.406 0.000 0.000) 1.406 4.054 ( -2.792 0.000 0.000) 2.792 4.084 ( -1.181 0.000 0.000) 1.181 4.129 ( 1.453 0.000 0.000) 1.453 4.132 ( 1.295 0.000 0.000) 1.295 4.132 ( 1.295 0.000 0.000) 1.295 4.167 ( -3.231 0.000 0.000) 3.231 4.167 ( -3.231 0.000 0.000) 3.231 4.224 ( -4.776 0.000 0.000) 4.776 4.246 ( -0.719 0.000 0.000) 0.719 4.246 ( -0.719 0.000 0.000) 0.719 4.249 ( 1.088 0.000 0.000) 1.088 4.251 ( -0.295 0.000 0.000) 0.295 4.251 ( -0.295 0.000 0.000) 0.295 4.254 ( -0.468 0.000 0.000) 0.468 4.262 ( 1.767 0.000 0.000) 1.767 4.269 ( -0.368 0.000 0.000) 0.368 4.269 ( -0.368 0.000 0.000) 0.368 4.289 ( 0.438 0.000 0.000) 0.438 4.313 ( 1.899 0.000 0.000) 1.899 4.322 ( 0.320 0.000 0.000) 0.320 4.322 ( 0.320 0.000 0.000) 0.320 4.324 ( 1.336 0.000 0.000) 1.336 4.337 ( 0.779 0.000 0.000) 0.779 4.337 ( 0.779 0.000 0.000) 0.779 4.366 ( -0.696 0.000 0.000) 0.696 4.366 ( -0.696 0.000 0.000) 0.696 4.375 ( -0.150 0.000 0.000) 0.150 4.414 ( 0.175 0.000 0.000) 0.175 4.414 ( 0.175 0.000 0.000) 0.175 4.426 ( 0.384 0.000 0.000) 0.384 4.444 ( -2.561 0.000 0.000) 2.561 4.491 ( -6.178 0.000 0.000) 6.178 4.528 ( 2.752 0.000 0.000) 2.752 4.528 ( 2.752 0.000 0.000) 2.752 4.566 ( -1.616 0.000 0.000) 1.616 4.566 ( -1.616 0.000 0.000) 1.616 4.731 ( 2.827 0.000 0.000) 2.827 4.781 ( -0.242 0.000 0.000) 0.242 4.864 ( 7.130 0.000 0.000) 7.130 5.204 ( -8.840 0.000 0.000) 8.840 5.356 ( 2.323 0.000 0.000) 2.323 5.364 ( 2.986 0.000 0.000) 2.986 5.439 ( -0.773 0.000 0.000) 0.773 5.443 ( -0.223 0.000 0.000) 0.223 5.443 ( -0.895 0.000 0.000) 0.895 5.443 ( -0.895 0.000 0.000) 0.895 5.469 ( -1.029 0.000 0.000) 1.029 5.498 ( -2.264 0.000 0.000) 2.264 5.511 ( 0.336 0.000 0.000) 0.336 5.534 ( -0.441 0.000 0.000) 0.441 5.541 ( 1.090 0.000 0.000) 1.090 5.541 ( 1.090 0.000 0.000) 1.090 5.568 ( 0.258 0.000 0.000) 0.258 5.590 ( 0.890 0.000 0.000) 0.890 5.590 ( 0.890 0.000 0.000) 0.890 5.634 ( 6.766 0.000 0.000) 6.766 5.674 ( -5.519 0.000 0.000) 5.519 5.708 ( -1.651 0.000 0.000) 1.651 5.708 ( -1.651 0.000 0.000) 1.651 5.770 ( 0.124 0.000 0.000) 0.124 5.781 ( -0.697 0.000 0.000) 0.697 5.806 ( -0.899 0.000 0.000) 0.899 5.812 ( 4.323 0.000 0.000) 4.323 5.812 ( 4.323 0.000 0.000) 4.323 5.853 ( 4.368 0.000 0.000) 4.368 5.853 ( 4.368 0.000 0.000) 4.368 5.854 ( 0.214 0.000 0.000) 0.214 5.870 ( -0.398 0.000 0.000) 0.398 5.932 ( 1.120 0.000 0.000) 1.120 5.965 ( 3.692 0.000 0.000) 3.692 6.015 ( -2.849 0.000 0.000) 2.849 6.015 ( -2.849 0.000 0.000) 2.849 6.072 ( -3.999 0.000 0.000) 3.999 6.077 ( -1.220 0.000 0.000) 1.220 6.136 ( -1.440 0.000 0.000) 1.440 6.136 ( -1.440 0.000 0.000) 1.440 6.245 ( 3.710 0.000 0.000) 3.710 6.294 ( -2.875 0.000 0.000) 2.875 6.294 ( -2.875 0.000 0.000) 2.875 6.329 ( 0.009 0.000 0.000) 0.009 10.175 ( 1.394 0.000 0.000) 1.394 10.207 ( -0.280 0.000 0.000) 0.280 10.217 ( 0.972 0.000 0.000) 0.972 10.259 ( 0.623 0.000 0.000) 0.623 10.296 ( -1.672 0.000 0.000) 1.672 10.298 ( -0.700 0.000 0.000) 0.700 10.318 ( 0.439 0.000 0.000) 0.439 10.318 ( 0.439 0.000 0.000) 0.439 10.694 ( 2.204 0.000 0.000) 2.204 10.694 ( 2.204 0.000 0.000) 2.204 10.753 ( 1.990 0.000 0.000) 1.990 10.753 ( 1.990 0.000 0.000) 1.990 10.769 ( 3.510 0.000 0.000) 3.510 10.785 ( 1.863 0.000 0.000) 1.863 10.833 ( -3.926 0.000 0.000) 3.926 10.833 ( -3.926 0.000 0.000) 3.926 10.871 ( -2.535 0.000 0.000) 2.535 10.871 ( -2.535 0.000 0.000) 2.535 10.876 ( -2.185 0.000 0.000) 2.185 10.923 ( -2.456 0.000 0.000) 2.456 10.932 ( -0.746 0.000 0.000) 0.746 10.932 ( -0.746 0.000 0.000) 0.746 10.944 ( 0.410 0.000 0.000) 0.410 11.005 ( -1.586 0.000 0.000) 1.586 11.019 ( 0.625 0.000 0.000) 0.625 11.024 ( 0.740 0.000 0.000) 0.740 11.119 ( 7.092 0.000 0.000) 7.092 11.119 ( 7.092 0.000 0.000) 7.092 11.481 ( -4.779 0.000 0.000) 4.779 11.481 ( -4.779 0.000 0.000) 4.779 11.546 ( 1.483 0.000 0.000) 1.483 11.642 ( -2.363 0.000 0.000) 2.363 ======================= Grid point 2 (3/10) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 0.000 0.000 0.000) 0.000 0.691 ( 0.000 0.000 0.000) 0.000 0.724 ( -0.000 0.000 0.000) 0.000 0.724 ( -0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.416 ( -3.969 0.000 0.000) 3.969 1.416 ( 3.969 0.000 0.000) 3.969 1.473 ( -0.000 0.000 0.000) 0.000 1.473 ( -0.000 0.000 0.000) 0.000 1.499 ( -13.229 0.000 0.000) 13.229 1.499 ( 13.229 0.000 0.000) 13.229 1.515 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.546 ( -5.175 0.000 0.000) 5.175 1.546 ( 5.175 0.000 0.000) 5.175 1.550 ( -10.006 0.000 0.000) 10.006 1.550 ( 10.006 0.000 0.000) 10.006 1.579 ( -6.642 0.000 0.000) 6.642 1.579 ( 6.642 0.000 0.000) 6.642 1.685 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.752 ( -2.188 0.000 0.000) 2.188 1.752 ( 2.188 0.000 0.000) 2.188 1.810 ( -0.738 0.000 0.000) 0.738 1.810 ( 0.738 0.000 0.000) 0.738 1.828 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.863 ( -1.965 0.000 0.000) 1.965 1.863 ( 1.965 0.000 0.000) 1.965 1.879 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.885 ( -2.851 0.000 0.000) 2.851 1.885 ( 2.851 0.000 0.000) 2.851 1.892 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.996 ( -1.004 0.000 0.000) 1.004 1.996 ( 1.004 0.000 0.000) 1.004 2.003 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.058 ( -1.572 0.000 0.000) 1.572 2.058 ( 1.572 0.000 0.000) 1.572 2.093 ( -7.729 0.000 0.000) 7.729 2.093 ( 7.729 0.000 0.000) 7.729 2.098 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.133 ( -0.441 0.000 0.000) 0.441 2.133 ( 0.441 0.000 0.000) 0.441 2.155 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.267 ( -0.449 0.000 0.000) 0.449 2.267 ( 0.449 0.000 0.000) 0.449 2.294 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.304 ( -0.275 0.000 0.000) 0.275 2.304 ( 0.275 0.000 0.000) 0.275 2.456 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.502 ( -2.976 0.000 0.000) 2.976 2.502 ( 2.976 0.000 0.000) 2.976 2.568 ( -0.000 0.000 0.000) 0.000 2.568 ( -0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.618 ( -0.519 0.000 0.000) 0.519 2.618 ( 0.519 0.000 0.000) 0.519 2.649 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.659 ( -6.673 0.000 0.000) 6.673 2.659 ( 6.673 0.000 0.000) 6.673 2.695 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 2.754 ( -0.905 0.000 0.000) 0.905 2.754 ( 0.905 0.000 0.000) 0.905 2.790 ( -1.831 0.000 0.000) 1.831 2.790 ( 1.831 0.000 0.000) 1.831 2.807 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.850 ( -3.565 0.000 0.000) 3.565 2.850 ( 3.565 0.000 0.000) 3.565 2.906 ( -0.190 0.000 0.000) 0.190 2.906 ( 0.190 0.000 0.000) 0.190 3.007 ( -0.930 0.000 0.000) 0.930 3.007 ( 0.930 0.000 0.000) 0.930 3.154 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.183 ( -3.869 0.000 0.000) 3.869 3.183 ( 3.869 0.000 0.000) 3.869 3.956 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 4.023 ( -0.191 0.000 0.000) 0.191 4.023 ( 0.191 0.000 0.000) 0.191 4.041 ( -3.436 0.000 0.000) 3.436 4.041 ( 3.436 0.000 0.000) 3.436 4.101 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.101 ( -0.000 0.000 0.000) 0.000 4.101 ( -0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.162 ( -1.913 0.000 0.000) 1.913 4.162 ( 1.913 0.000 0.000) 1.913 4.236 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.251 ( -0.240 0.000 0.000) 0.240 4.251 ( 0.240 0.000 0.000) 0.240 4.274 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.286 ( -0.868 0.000 0.000) 0.868 4.286 ( 0.868 0.000 0.000) 0.868 4.320 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.348 ( -0.000 0.000 0.000) 0.000 4.348 ( -0.000 0.000 0.000) 0.000 4.355 ( -0.151 0.000 0.000) 0.151 4.355 ( 0.151 0.000 0.000) 0.151 4.374 ( -2.912 0.000 0.000) 2.912 4.374 ( 2.912 0.000 0.000) 2.912 4.430 ( -0.589 0.000 0.000) 0.589 4.430 ( 0.589 0.000 0.000) 0.589 4.431 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.516 ( -0.000 0.000 0.000) 0.000 4.516 ( -0.000 0.000 0.000) 0.000 4.583 ( 0.000 0.000 0.000) 0.000 4.583 ( 0.000 0.000 0.000) 0.000 4.770 ( -1.187 0.000 0.000) 1.187 4.770 ( 1.187 0.000 0.000) 1.187 5.024 ( -9.340 0.000 0.000) 9.340 5.024 ( 9.340 0.000 0.000) 9.340 5.407 ( -2.569 0.000 0.000) 2.569 5.407 ( 2.569 0.000 0.000) 2.569 5.430 ( -3.374 0.000 0.000) 3.374 5.430 ( 3.374 0.000 0.000) 3.374 5.433 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.455 ( -1.439 0.000 0.000) 1.439 5.455 ( 1.439 0.000 0.000) 1.439 5.523 ( -0.765 0.000 0.000) 0.765 5.523 ( 0.765 0.000 0.000) 0.765 5.560 ( 0.000 0.000 0.000) 0.000 5.560 ( 0.000 0.000 0.000) 0.000 5.593 ( -2.662 0.000 0.000) 2.662 5.593 ( 2.662 0.000 0.000) 2.662 5.605 ( 0.000 0.000 0.000) 0.000 5.605 ( 0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 0.000) 0.000 5.741 ( -3.995 0.000 0.000) 3.995 5.741 ( 3.995 0.000 0.000) 3.995 5.784 ( -1.207 0.000 0.000) 1.207 5.784 ( 1.207 0.000 0.000) 1.207 5.855 ( -0.367 0.000 0.000) 0.367 5.855 ( 0.367 0.000 0.000) 0.367 5.873 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 5.943 ( -0.000 0.000 0.000) 0.000 5.943 ( -0.000 0.000 0.000) 0.000 5.985 ( -3.868 0.000 0.000) 3.868 5.985 ( 3.868 0.000 0.000) 3.868 6.038 ( -2.796 0.000 0.000) 2.796 6.038 ( 2.796 0.000 0.000) 2.796 6.128 ( 0.000 0.000 0.000) 0.000 6.128 ( 0.000 0.000 0.000) 0.000 6.251 ( 0.000 0.000 0.000) 0.000 6.251 ( 0.000 0.000 0.000) 0.000 6.308 ( -2.386 0.000 0.000) 2.386 6.308 ( 2.386 0.000 0.000) 2.386 10.197 ( -0.782 0.000 0.000) 0.782 10.197 ( 0.782 0.000 0.000) 0.782 10.250 ( -2.240 0.000 0.000) 2.240 10.250 ( 2.240 0.000 0.000) 2.240 10.281 ( -0.911 0.000 0.000) 0.911 10.281 ( 0.911 0.000 0.000) 0.911 10.324 ( 0.000 0.000 0.000) 0.000 10.324 ( 0.000 0.000 0.000) 0.000 10.740 ( 0.000 0.000 0.000) 0.000 10.740 ( 0.000 0.000 0.000) 0.000 10.761 ( 0.000 0.000 0.000) 0.000 10.761 ( 0.000 0.000 0.000) 0.000 10.808 ( 0.000 0.000 0.000) 0.000 10.808 ( 0.000 0.000 0.000) 0.000 10.819 ( -0.000 0.000 0.000) 0.000 10.819 ( -0.000 0.000 0.000) 0.000 10.828 ( -2.078 0.000 0.000) 2.078 10.828 ( 2.078 0.000 0.000) 2.078 10.852 ( -4.061 0.000 0.000) 4.061 10.852 ( 4.061 0.000 0.000) 4.061 10.925 ( 0.000 0.000 0.000) 0.000 10.925 ( 0.000 0.000 0.000) 0.000 10.970 ( -1.800 0.000 0.000) 1.800 10.970 ( 1.800 0.000 0.000) 1.800 11.029 ( -0.288 0.000 0.000) 0.288 11.029 ( 0.288 0.000 0.000) 0.288 11.216 ( 0.000 0.000 0.000) 0.000 11.216 ( 0.000 0.000 0.000) 0.000 11.406 ( 0.000 0.000 0.000) 0.000 11.406 ( 0.000 0.000 0.000) 0.000 11.588 ( -2.841 0.000 0.000) 2.841 11.588 ( 2.841 0.000 0.000) 2.841 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 13.603 13.603 0.000) 19.237 0.643 ( 15.938 15.938 0.000) 22.539 1.031 ( 1.439 1.439 0.000) 2.035 1.060 ( -0.044 -0.044 0.000) 0.062 1.064 ( 23.580 23.580 0.000) 33.347 1.136 ( 0.388 0.388 0.000) 0.549 1.166 ( 0.897 0.897 0.000) 1.269 1.267 ( 5.508 5.508 0.000) 7.790 1.352 ( 2.627 2.627 0.000) 3.715 1.376 ( 8.526 8.526 0.000) 12.057 1.405 ( 5.022 5.022 0.000) 7.102 1.451 ( 2.593 2.593 0.000) 3.668 1.454 ( 0.673 0.673 0.000) 0.951 1.465 ( -4.495 -4.495 0.000) 6.357 1.514 ( -0.560 -0.560 0.000) 0.791 1.541 ( -3.203 -3.203 0.000) 4.529 1.557 ( -0.660 -0.660 0.000) 0.934 1.619 ( -2.773 -2.773 0.000) 3.921 1.630 ( -1.641 -1.641 0.000) 2.320 1.650 ( -3.242 -3.242 0.000) 4.585 1.655 ( -1.003 -1.003 0.000) 1.419 1.686 ( -2.308 -2.308 0.000) 3.264 1.690 ( -0.199 -0.199 0.000) 0.282 1.707 ( -2.670 -2.670 0.000) 3.776 1.709 ( -1.867 -1.867 0.000) 2.640 1.718 ( -0.966 -0.966 0.000) 1.367 1.732 ( -0.548 -0.548 0.000) 0.775 1.754 ( -1.178 -1.178 0.000) 1.665 1.794 ( -0.582 -0.582 0.000) 0.823 1.805 ( 0.710 0.710 0.000) 1.004 1.808 ( -0.420 -0.420 0.000) 0.593 1.825 ( -0.562 -0.562 0.000) 0.795 1.833 ( -0.459 -0.459 0.000) 0.649 1.849 ( -1.051 -1.051 0.000) 1.486 1.850 ( 1.260 1.260 0.000) 1.781 1.869 ( -0.111 -0.111 0.000) 0.157 1.872 ( 0.006 0.006 0.000) 0.008 1.894 ( 0.309 0.309 0.000) 0.437 1.901 ( -1.713 -1.713 0.000) 2.423 1.925 ( 0.054 0.054 0.000) 0.076 1.931 ( -0.619 -0.619 0.000) 0.875 1.943 ( 0.557 0.557 0.000) 0.788 1.975 ( 0.386 0.386 0.000) 0.546 1.977 ( -1.686 -1.686 0.000) 2.385 2.001 ( -0.188 -0.188 0.000) 0.266 2.007 ( -0.980 -0.980 0.000) 1.386 2.022 ( -1.081 -1.081 0.000) 1.529 2.026 ( 3.100 3.100 0.000) 4.384 2.069 ( 0.287 0.287 0.000) 0.405 2.071 ( 1.388 1.388 0.000) 1.963 2.106 ( -0.378 -0.378 0.000) 0.535 2.109 ( -1.246 -1.246 0.000) 1.763 2.125 ( -1.673 -1.673 0.000) 2.366 2.143 ( -2.208 -2.208 0.000) 3.122 2.154 ( 0.288 0.288 0.000) 0.407 2.185 ( -0.006 -0.006 0.000) 0.008 2.200 ( -0.080 -0.080 0.000) 0.114 2.208 ( 0.767 0.767 0.000) 1.085 2.235 ( -0.905 -0.905 0.000) 1.280 2.253 ( -2.797 -2.797 0.000) 3.955 2.260 ( -3.861 -3.861 0.000) 5.460 2.272 ( -2.616 -2.616 0.000) 3.700 2.318 ( -2.213 -2.213 0.000) 3.130 2.361 ( -2.489 -2.489 0.000) 3.520 2.370 ( -2.125 -2.125 0.000) 3.004 2.380 ( -0.540 -0.540 0.000) 0.763 2.454 ( 0.220 0.220 0.000) 0.311 2.507 ( 0.350 0.350 0.000) 0.495 2.514 ( 2.836 2.836 0.000) 4.010 2.525 ( -0.129 -0.129 0.000) 0.182 2.555 ( 1.104 1.104 0.000) 1.561 2.563 ( 0.474 0.474 0.000) 0.670 2.604 ( 3.403 3.403 0.000) 4.812 2.607 ( 4.602 4.602 0.000) 6.508 2.622 ( 0.494 0.494 0.000) 0.698 2.644 ( 0.104 0.104 0.000) 0.147 2.664 ( -0.398 -0.398 0.000) 0.563 2.698 ( 0.622 0.622 0.000) 0.880 2.711 ( 1.298 1.298 0.000) 1.836 2.744 ( 1.240 1.240 0.000) 1.754 2.754 ( -0.300 -0.300 0.000) 0.425 2.763 ( 1.564 1.564 0.000) 2.211 2.771 ( 2.099 2.099 0.000) 2.968 2.777 ( -0.685 -0.685 0.000) 0.969 2.800 ( 1.799 1.799 0.000) 2.545 2.844 ( -0.559 -0.559 0.000) 0.790 2.864 ( 1.053 1.053 0.000) 1.490 2.890 ( 2.393 2.393 0.000) 3.385 2.903 ( 1.145 1.145 0.000) 1.619 2.927 ( -0.726 -0.726 0.000) 1.027 2.942 ( -1.225 -1.225 0.000) 1.732 3.003 ( -1.464 -1.464 0.000) 2.070 3.103 ( -3.180 -3.180 0.000) 4.497 3.152 ( -1.968 -1.968 0.000) 2.783 3.169 ( -1.933 -1.933 0.000) 2.734 3.231 ( -1.231 -1.231 0.000) 1.740 3.946 ( -0.465 -0.465 0.000) 0.658 3.956 ( -0.411 -0.411 0.000) 0.581 3.968 ( 0.858 0.858 0.000) 1.213 3.992 ( -0.634 -0.634 0.000) 0.896 3.997 ( 0.297 0.297 0.000) 0.420 4.020 ( -1.296 -1.296 0.000) 1.833 4.028 ( -0.333 -0.333 0.000) 0.472 4.030 ( 0.446 0.446 0.000) 0.630 4.067 ( 0.438 0.438 0.000) 0.619 4.067 ( -1.315 -1.315 0.000) 1.860 4.091 ( -1.272 -1.272 0.000) 1.799 4.141 ( 0.276 0.276 0.000) 0.390 4.145 ( 0.990 0.990 0.000) 1.399 4.167 ( -0.563 -0.563 0.000) 0.796 4.190 ( -1.861 -1.861 0.000) 2.632 4.199 ( -1.995 -1.995 0.000) 2.821 4.210 ( 0.113 0.113 0.000) 0.159 4.239 ( -0.611 -0.611 0.000) 0.865 4.244 ( -0.055 -0.055 0.000) 0.078 4.249 ( -0.171 -0.171 0.000) 0.242 4.253 ( -0.040 -0.040 0.000) 0.057 4.259 ( -0.802 -0.802 0.000) 1.134 4.269 ( 0.563 0.563 0.000) 0.796 4.274 ( 0.372 0.372 0.000) 0.526 4.284 ( 0.431 0.431 0.000) 0.609 4.294 ( 0.651 0.651 0.000) 0.920 4.309 ( -0.567 -0.567 0.000) 0.802 4.312 ( -0.376 -0.376 0.000) 0.531 4.317 ( 0.861 0.861 0.000) 1.217 4.319 ( -0.340 -0.340 0.000) 0.480 4.346 ( 0.215 0.215 0.000) 0.304 4.351 ( 0.738 0.738 0.000) 1.044 4.362 ( -1.214 -1.214 0.000) 1.717 4.373 ( 0.558 0.558 0.000) 0.789 4.381 ( 0.554 0.554 0.000) 0.783 4.390 ( -0.438 -0.438 0.000) 0.619 4.422 ( 0.360 0.360 0.000) 0.509 4.453 ( 1.333 1.333 0.000) 1.885 4.466 ( -1.657 -1.657 0.000) 2.344 4.480 ( -0.027 -0.027 0.000) 0.038 4.523 ( 0.620 0.620 0.000) 0.877 4.526 ( -2.305 -2.305 0.000) 3.260 4.555 ( 1.206 1.206 0.000) 1.706 4.580 ( 2.871 2.871 0.000) 4.060 4.755 ( 1.197 1.197 0.000) 1.693 4.813 ( 0.947 0.947 0.000) 1.339 4.849 ( 1.422 1.422 0.000) 2.012 5.133 ( -7.741 -7.741 0.000) 10.947 5.379 ( 2.033 2.033 0.000) 2.875 5.383 ( 1.638 1.638 0.000) 2.317 5.424 ( -1.172 -1.172 0.000) 1.658 5.426 ( 0.367 0.367 0.000) 0.519 5.451 ( 0.489 0.489 0.000) 0.692 5.462 ( 0.413 0.413 0.000) 0.584 5.484 ( -1.273 -1.273 0.000) 1.801 5.495 ( -0.260 -0.260 0.000) 0.368 5.500 ( 0.071 0.071 0.000) 0.101 5.535 ( 0.394 0.394 0.000) 0.557 5.547 ( -0.024 -0.024 0.000) 0.033 5.567 ( 1.639 1.639 0.000) 2.317 5.568 ( 0.863 0.863 0.000) 1.220 5.581 ( 1.053 1.053 0.000) 1.490 5.587 ( -0.015 -0.015 0.000) 0.021 5.630 ( 2.304 2.304 0.000) 3.258 5.654 ( -2.432 -2.432 0.000) 3.440 5.673 ( -2.297 -2.297 0.000) 3.249 5.708 ( -0.137 -0.137 0.000) 0.194 5.777 ( -1.303 -1.303 0.000) 1.842 5.778 ( 1.168 1.168 0.000) 1.651 5.798 ( 0.066 0.066 0.000) 0.093 5.813 ( 1.060 1.060 0.000) 1.499 5.848 ( 1.611 1.611 0.000) 2.279 5.873 ( 0.077 0.077 0.000) 0.109 5.897 ( 3.995 3.995 0.000) 5.650 5.909 ( 3.252 3.252 0.000) 4.598 5.922 ( 3.673 3.673 0.000) 5.194 5.927 ( 0.627 0.627 0.000) 0.886 5.951 ( 0.028 0.028 0.000) 0.040 5.996 ( -1.132 -1.132 0.000) 1.601 6.021 ( -1.757 -1.757 0.000) 2.484 6.044 ( -2.018 -2.018 0.000) 2.854 6.061 ( -1.358 -1.358 0.000) 1.921 6.122 ( -1.243 -1.243 0.000) 1.758 6.183 ( 0.956 0.956 0.000) 1.352 6.214 ( 0.426 0.426 0.000) 0.602 6.264 ( -2.784 -2.784 0.000) 3.937 6.295 ( -1.448 -1.448 0.000) 2.047 6.299 ( -1.591 -1.591 0.000) 2.250 10.189 ( 1.163 1.163 0.000) 1.645 10.214 ( 0.520 0.520 0.000) 0.736 10.217 ( 0.534 0.534 0.000) 0.756 10.263 ( 0.443 0.443 0.000) 0.626 10.293 ( -0.533 -0.533 0.000) 0.753 10.297 ( -0.819 -0.819 0.000) 1.159 10.305 ( -0.537 -0.537 0.000) 0.760 10.325 ( 0.495 0.495 0.000) 0.700 10.710 ( 1.455 1.455 0.000) 2.057 10.712 ( 1.889 1.889 0.000) 2.672 10.765 ( 1.220 1.220 0.000) 1.726 10.771 ( 1.664 1.664 0.000) 2.353 10.789 ( -1.097 -1.097 0.000) 1.551 10.794 ( 1.750 1.750 0.000) 2.475 10.806 ( 0.541 0.541 0.000) 0.765 10.828 ( -2.095 -2.095 0.000) 2.962 10.860 ( -1.388 -1.388 0.000) 1.964 10.860 ( 0.263 0.263 0.000) 0.371 10.869 ( -0.164 -0.164 0.000) 0.232 10.914 ( -1.109 -1.109 0.000) 1.568 10.919 ( 0.883 0.883 0.000) 1.248 10.935 ( -0.983 -0.983 0.000) 1.390 10.995 ( -0.908 -0.908 0.000) 1.285 10.997 ( -0.929 -0.929 0.000) 1.313 11.028 ( 0.430 0.430 0.000) 0.609 11.066 ( 2.643 2.643 0.000) 3.738 11.090 ( 2.171 2.171 0.000) 3.071 11.174 ( 4.856 4.856 0.000) 6.867 11.434 ( -4.497 -4.497 0.000) 6.360 11.484 ( -2.377 -2.377 0.000) 3.361 11.495 ( -1.974 -1.974 0.000) 2.792 11.584 ( -3.864 -3.864 0.000) 5.465 ======================= Grid point 7 (5/10) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.000 10.004 0.000) 10.004 0.822 ( -0.000 9.259 0.000) 9.259 0.889 ( 0.000 15.833 0.000) 15.833 0.928 ( -0.000 16.288 0.000) 16.288 1.246 ( 0.000 -9.280 0.000) 9.280 1.260 ( -0.000 -10.360 0.000) 10.360 1.348 ( 0.000 -6.632 0.000) 6.632 1.379 ( 0.000 -3.899 0.000) 3.899 1.385 ( 0.000 2.028 0.000) 2.028 1.432 ( 0.000 1.385 0.000) 1.385 1.436 ( 0.000 -2.863 0.000) 2.863 1.463 ( 0.000 1.328 0.000) 1.328 1.480 ( -0.000 1.355 0.000) 1.355 1.529 ( -0.000 1.862 0.000) 1.862 1.532 ( 0.000 2.819 0.000) 2.819 1.557 ( -0.000 2.402 0.000) 2.402 1.570 ( -0.000 1.376 0.000) 1.376 1.609 ( 0.000 4.201 0.000) 4.201 1.617 ( 0.000 3.686 0.000) 3.686 1.621 ( 0.000 2.066 0.000) 2.066 1.626 ( -0.000 6.286 0.000) 6.286 1.637 ( 0.000 5.837 0.000) 5.837 1.657 ( 0.000 -2.358 0.000) 2.358 1.668 ( 0.000 -3.022 0.000) 3.022 1.694 ( 0.000 2.639 0.000) 2.639 1.708 ( 0.000 1.596 0.000) 1.596 1.710 ( 0.000 -1.910 0.000) 1.910 1.736 ( 0.000 2.346 0.000) 2.346 1.744 ( 0.000 -1.876 0.000) 1.876 1.796 ( 0.000 -1.796 0.000) 1.796 1.799 ( 0.000 1.876 0.000) 1.876 1.813 ( 0.000 -0.323 0.000) 0.323 1.821 ( 0.000 -1.784 0.000) 1.784 1.847 ( -0.000 0.009 0.000) 0.009 1.850 ( 0.000 -2.369 0.000) 2.369 1.858 ( -0.019 -2.366 0.000) 2.366 1.858 ( 0.019 -1.740 0.000) 1.740 1.880 ( 0.000 3.594 0.000) 3.594 1.884 ( -0.000 0.939 0.000) 0.939 1.896 ( 0.000 0.487 0.000) 0.487 1.920 ( -0.000 -0.610 0.000) 0.610 1.922 ( 0.000 1.942 0.000) 1.942 1.939 ( 0.000 -0.847 0.000) 0.847 1.964 ( 0.000 -0.560 0.000) 0.560 1.981 ( 0.000 -0.237 0.000) 0.237 1.990 ( 0.000 -1.955 0.000) 1.955 2.014 ( 0.000 -0.304 0.000) 0.304 2.060 ( 0.000 -0.381 0.000) 0.381 2.068 ( 0.000 -0.146 0.000) 0.146 2.080 ( 0.000 -0.204 0.000) 0.204 2.095 ( -0.000 0.307 0.000) 0.307 2.110 ( 0.000 -2.438 0.000) 2.438 2.113 ( 0.000 -0.111 0.000) 0.111 2.120 ( -0.000 1.313 0.000) 1.313 2.153 ( 0.000 2.231 0.000) 2.231 2.158 ( 0.000 3.443 0.000) 3.443 2.173 ( 0.000 2.058 0.000) 2.058 2.183 ( 0.000 -0.067 0.000) 0.067 2.217 ( 0.000 2.861 0.000) 2.861 2.247 ( 0.000 -4.036 0.000) 4.036 2.258 ( 0.000 -1.268 0.000) 1.268 2.292 ( 0.000 1.002 0.000) 1.002 2.321 ( -0.000 -10.470 0.000) 10.470 2.326 ( 0.000 -4.251 0.000) 4.251 2.335 ( 0.000 0.376 0.000) 0.376 2.410 ( 0.000 -7.461 0.000) 7.461 2.483 ( 0.000 -0.205 0.000) 0.205 2.494 ( 0.000 -4.453 0.000) 4.453 2.517 ( 0.000 -1.958 0.000) 1.958 2.553 ( 0.000 -1.462 0.000) 1.462 2.558 ( 0.000 0.469 0.000) 0.469 2.577 ( 0.000 2.632 0.000) 2.632 2.607 ( 0.000 1.378 0.000) 1.378 2.622 ( 0.000 0.225 0.000) 0.225 2.651 ( -0.000 1.693 0.000) 1.693 2.666 ( 0.000 0.830 0.000) 0.830 2.705 ( 0.000 2.974 0.000) 2.974 2.712 ( -0.000 3.507 0.000) 3.507 2.722 ( 0.000 2.746 0.000) 2.746 2.736 ( 0.000 3.133 0.000) 3.133 2.739 ( -0.000 0.185 0.000) 0.185 2.774 ( 0.000 0.024 0.000) 0.024 2.783 ( 0.000 0.116 0.000) 0.116 2.816 ( 0.000 1.122 0.000) 1.122 2.830 ( 0.000 0.951 0.000) 0.951 2.832 ( -0.000 0.894 0.000) 0.894 2.853 ( 0.000 2.102 0.000) 2.102 2.871 ( 0.000 2.019 0.000) 2.019 2.913 ( 0.000 0.092 0.000) 0.092 2.920 ( 0.000 0.377 0.000) 0.377 2.975 ( 0.000 -3.079 0.000) 3.079 2.993 ( 0.000 0.485 0.000) 0.485 3.042 ( 0.000 -7.723 0.000) 7.723 3.146 ( 0.000 -0.795 0.000) 0.795 3.158 ( 0.000 -2.187 0.000) 2.187 3.193 ( 0.000 -2.004 0.000) 2.004 3.938 ( 0.000 -1.318 0.000) 1.318 3.948 ( 0.000 -1.727 0.000) 1.727 3.979 ( -0.000 1.289 0.000) 1.289 3.986 ( 0.000 2.851 0.000) 2.851 3.990 ( 0.000 -1.653 0.000) 1.653 4.004 ( 0.000 -1.144 0.000) 1.144 4.024 ( 0.000 -0.077 0.000) 0.077 4.046 ( 0.000 -0.892 0.000) 0.892 4.058 ( 0.000 -0.918 0.000) 0.918 4.087 ( 0.000 -1.142 0.000) 1.142 4.097 ( 0.000 -1.125 0.000) 1.125 4.124 ( 0.000 0.863 0.000) 0.863 4.134 ( 0.000 -0.393 0.000) 0.393 4.155 ( 0.000 0.579 0.000) 0.579 4.168 ( 0.000 -0.007 0.000) 0.007 4.182 ( 0.000 -0.636 0.000) 0.636 4.212 ( 0.000 -1.115 0.000) 1.115 4.230 ( 0.000 -0.621 0.000) 0.621 4.241 ( 0.000 -0.923 0.000) 0.923 4.248 ( 0.000 0.686 0.000) 0.686 4.250 ( 0.000 0.101 0.000) 0.101 4.259 ( 0.000 -1.684 0.000) 1.684 4.277 ( 0.000 -0.653 0.000) 0.653 4.280 ( 0.000 0.606 0.000) 0.606 4.287 ( 0.000 1.216 0.000) 1.216 4.298 ( 0.000 -0.241 0.000) 0.241 4.302 ( 0.000 -0.706 0.000) 0.706 4.308 ( 0.000 -1.104 0.000) 1.104 4.314 ( 0.000 0.555 0.000) 0.555 4.330 ( 0.000 -0.151 0.000) 0.151 4.345 ( 0.000 0.098 0.000) 0.098 4.353 ( 0.000 1.113 0.000) 1.113 4.361 ( 0.000 0.447 0.000) 0.447 4.372 ( 0.000 0.300 0.000) 0.300 4.387 ( -0.000 0.918 0.000) 0.918 4.394 ( 0.000 0.336 0.000) 0.336 4.428 ( 0.000 -0.422 0.000) 0.422 4.445 ( 0.000 2.215 0.000) 2.215 4.455 ( -0.000 0.299 0.000) 0.299 4.466 ( 0.000 2.774 0.000) 2.774 4.493 ( 0.000 -1.086 0.000) 1.086 4.542 ( 0.000 -0.582 0.000) 0.582 4.576 ( 0.000 -0.095 0.000) 0.095 4.624 ( 0.000 6.155 0.000) 6.155 4.769 ( 0.000 -0.100 0.000) 0.100 4.788 ( 0.000 1.862 0.000) 1.862 4.959 ( 0.000 -6.764 0.000) 6.764 4.975 ( -0.000 -4.642 0.000) 4.642 5.397 ( 0.000 -0.239 0.000) 0.239 5.412 ( 0.000 -1.150 0.000) 1.150 5.430 ( -0.000 0.887 0.000) 0.887 5.431 ( 0.000 1.555 0.000) 1.555 5.448 ( 0.000 1.700 0.000) 1.700 5.455 ( 0.000 1.122 0.000) 1.122 5.473 ( 0.000 0.423 0.000) 0.423 5.478 ( 0.000 2.321 0.000) 2.321 5.503 ( 0.000 -0.065 0.000) 0.065 5.533 ( 0.000 0.352 0.000) 0.352 5.553 ( 0.000 -1.978 0.000) 1.978 5.568 ( 0.000 0.012 0.000) 0.012 5.588 ( 0.000 0.445 0.000) 0.445 5.590 ( 0.000 0.262 0.000) 0.262 5.606 ( 0.000 0.449 0.000) 0.449 5.639 ( 0.000 -2.472 0.000) 2.472 5.645 ( 0.000 1.708 0.000) 1.708 5.686 ( 0.000 1.163 0.000) 1.163 5.705 ( 0.000 -1.356 0.000) 1.356 5.736 ( 0.000 -0.488 0.000) 0.488 5.785 ( 0.000 0.268 0.000) 0.268 5.804 ( 0.000 2.520 0.000) 2.520 5.825 ( 0.000 -1.332 0.000) 1.332 5.865 ( 0.000 0.966 0.000) 0.966 5.885 ( 0.000 -0.073 0.000) 0.073 5.909 ( 0.000 -2.170 0.000) 2.170 5.924 ( 0.000 -0.998 0.000) 0.998 5.954 ( 0.000 1.064 0.000) 1.064 5.969 ( 0.000 1.192 0.000) 1.192 5.983 ( 0.000 0.083 0.000) 0.083 5.986 ( -0.000 4.375 0.000) 4.375 6.000 ( 0.000 3.975 0.000) 3.975 6.024 ( 0.000 -0.229 0.000) 0.229 6.036 ( -0.000 0.148 0.000) 0.148 6.105 ( 0.000 -1.996 0.000) 1.996 6.171 ( 0.000 3.427 0.000) 3.427 6.209 ( 0.000 -4.118 0.000) 4.118 6.252 ( 0.000 0.008 0.000) 0.008 6.271 ( -0.000 -3.535 0.000) 3.535 6.283 ( 0.000 -2.230 0.000) 2.230 10.202 ( 0.000 0.445 0.000) 0.445 10.214 ( 0.000 1.712 0.000) 1.712 10.253 ( -0.000 0.256 0.000) 0.256 10.253 ( 0.000 0.288 0.000) 0.288 10.279 ( 0.000 -0.100 0.000) 0.100 10.280 ( -0.000 -0.103 0.000) 0.103 10.306 ( 0.000 -1.732 0.000) 1.732 10.331 ( 0.000 0.545 0.000) 0.545 10.733 ( 0.000 -0.564 0.000) 0.564 10.756 ( 0.000 -0.035 0.000) 0.035 10.756 ( -0.000 1.187 0.000) 1.187 10.770 ( 0.000 0.650 0.000) 0.650 10.795 ( 0.000 -1.027 0.000) 1.027 10.802 ( 0.000 0.024 0.000) 0.024 10.806 ( 0.000 0.556 0.000) 0.556 10.832 ( 0.000 1.916 0.000) 1.916 10.846 ( 0.000 -0.667 0.000) 0.667 10.859 ( 0.000 2.298 0.000) 2.298 10.869 ( 0.000 1.790 0.000) 1.790 10.908 ( 0.000 1.467 0.000) 1.467 10.920 ( 0.000 0.202 0.000) 0.202 10.933 ( -0.000 0.693 0.000) 0.693 10.954 ( 0.000 0.389 0.000) 0.389 11.008 ( 0.000 -1.583 0.000) 1.583 11.019 ( 0.000 2.543 0.000) 2.543 11.048 ( 0.000 3.642 0.000) 3.642 11.182 ( 0.000 -3.353 0.000) 3.353 11.250 ( 0.000 3.311 0.000) 3.311 11.362 ( 0.000 -4.171 0.000) 4.171 11.406 ( 0.000 0.258 0.000) 0.258 11.519 ( 0.000 -6.044 0.000) 6.044 11.525 ( -0.000 -5.362 0.000) 5.362 ======================= Grid point 14 (6/10) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 0.000 0.000 0.000) 0.000 1.034 ( 0.000 0.000 0.000) 0.000 1.037 ( -0.000 -0.000 0.000) 0.000 1.037 ( -0.000 -0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.807 ( 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 1.830 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.030 ( -0.000 -0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.037 ( -0.000 -0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.097 ( -0.000 -0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.245 ( -0.000 -0.000 0.000) 0.000 2.245 ( -0.000 -0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.900 ( -0.000 -0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.143 ( -0.000 -0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.976 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.055 ( -0.000 -0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.252 ( -0.000 -0.000 0.000) 0.000 4.252 ( 0.000 0.000 0.000) 0.000 4.252 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.364 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.386 ( 0.000 0.000 0.000) 0.000 4.386 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.502 ( 0.000 0.000 0.000) 0.000 4.502 ( 0.000 0.000 0.000) 0.000 4.524 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.768 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 5.400 ( 0.000 0.000 0.000) 0.000 5.400 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 5.492 ( 0.000 0.000 0.000) 0.000 5.492 ( 0.000 0.000 0.000) 0.000 5.501 ( -0.000 -0.000 0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 5.566 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 5.616 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 5.721 ( 0.000 0.000 0.000) 0.000 5.775 ( -0.000 -0.000 0.000) 0.000 5.816 ( 0.000 0.000 0.000) 0.000 5.841 ( -0.000 -0.000 0.000) 0.000 5.866 ( 0.000 0.000 0.000) 0.000 5.866 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 5.959 ( 0.000 0.000 0.000) 0.000 5.979 ( 0.000 0.000 0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 6.025 ( 0.000 0.000 0.000) 0.000 6.040 ( 0.000 0.000 0.000) 0.000 6.057 ( 0.000 0.000 0.000) 0.000 6.077 ( -0.000 -0.000 0.000) 0.000 6.077 ( 0.000 0.000 0.000) 0.000 6.136 ( 0.000 0.000 0.000) 0.000 6.208 ( 0.000 0.000 0.000) 0.000 6.208 ( 0.000 0.000 0.000) 0.000 6.255 ( 0.000 0.000 0.000) 0.000 6.255 ( 0.000 0.000 0.000) 0.000 10.208 ( 0.000 0.000 0.000) 0.000 10.248 ( 0.000 0.000 0.000) 0.000 10.256 ( 0.000 0.000 0.000) 0.000 10.256 ( 0.000 0.000 0.000) 0.000 10.273 ( 0.000 0.000 0.000) 0.000 10.278 ( 0.000 0.000 0.000) 0.000 10.278 ( 0.000 0.000 0.000) 0.000 10.337 ( 0.000 0.000 0.000) 0.000 10.727 ( 0.000 0.000 0.000) 0.000 10.765 ( 0.000 0.000 0.000) 0.000 10.765 ( 0.000 0.000 0.000) 0.000 10.767 ( 0.000 0.000 0.000) 0.000 10.785 ( 0.000 0.000 0.000) 0.000 10.818 ( 0.000 0.000 0.000) 0.000 10.818 ( 0.000 0.000 0.000) 0.000 10.836 ( 0.000 0.000 0.000) 0.000 10.861 ( 0.000 0.000 0.000) 0.000 10.874 ( 0.000 0.000 0.000) 0.000 10.874 ( 0.000 0.000 0.000) 0.000 10.918 ( -0.000 -0.000 0.000) 0.000 10.937 ( 0.000 0.000 0.000) 0.000 10.937 ( 0.000 0.000 0.000) 0.000 10.939 ( 0.000 0.000 0.000) 0.000 11.032 ( 0.000 0.000 0.000) 0.000 11.034 ( 0.000 0.000 0.000) 0.000 11.123 ( 0.000 0.000 0.000) 0.000 11.123 ( 0.000 0.000 0.000) 0.000 11.296 ( 0.000 0.000 0.000) 0.000 11.307 ( 0.000 0.000 0.000) 0.000 11.431 ( 0.000 0.000 0.000) 0.000 11.431 ( 0.000 0.000 0.000) 0.000 11.439 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 11.839 11.839 11.839) 20.506 0.733 ( 11.839 11.839 11.839) 20.506 1.111 ( 2.104 2.104 2.104) 3.643 1.111 ( 2.104 2.104 2.104) 3.643 1.155 ( 2.340 2.340 2.340) 4.053 1.243 ( 2.730 2.730 2.730) 4.729 1.251 ( 0.928 0.928 0.928) 1.608 1.251 ( 0.928 0.928 0.928) 1.608 1.265 ( 18.051 18.051 18.051) 31.265 1.422 ( 2.291 2.291 2.291) 3.967 1.422 ( 2.291 2.291 2.291) 3.967 1.431 ( -0.077 -0.077 -0.077) 0.133 1.479 ( -3.813 -3.813 -3.813) 6.604 1.479 ( -3.813 -3.813 -3.813) 6.604 1.486 ( 1.621 1.621 1.621) 2.808 1.546 ( -0.000 -0.000 -0.000) 0.000 1.546 ( -0.000 -0.000 -0.000) 0.000 1.585 ( 0.103 0.103 0.103) 0.178 1.606 ( -1.717 -1.717 -1.717) 2.974 1.635 ( -1.688 -1.688 -1.688) 2.924 1.635 ( -1.688 -1.688 -1.688) 2.924 1.655 ( -0.378 -0.378 -0.378) 0.654 1.655 ( -0.378 -0.378 -0.378) 0.654 1.720 ( -0.292 -0.292 -0.292) 0.506 1.720 ( -0.292 -0.292 -0.292) 0.506 1.733 ( 0.010 0.010 0.010) 0.017 1.748 ( -0.324 -0.324 -0.324) 0.562 1.748 ( -0.324 -0.324 -0.324) 0.562 1.759 ( 0.261 0.261 0.261) 0.452 1.792 ( -0.723 -0.723 -0.723) 1.252 1.792 ( -0.723 -0.723 -0.723) 1.252 1.845 ( 0.383 0.383 0.383) 0.663 1.845 ( 0.383 0.383 0.383) 0.663 1.850 ( -0.504 -0.504 -0.504) 0.873 1.860 ( -0.238 -0.238 -0.238) 0.413 1.876 ( 0.353 0.353 0.353) 0.611 1.876 ( 0.353 0.353 0.353) 0.611 1.891 ( -1.572 -1.572 -1.572) 2.722 1.891 ( -1.572 -1.572 -1.572) 2.722 1.915 ( -1.448 -1.448 -1.448) 2.509 1.931 ( -1.543 -1.543 -1.543) 2.672 1.931 ( -1.543 -1.543 -1.543) 2.672 1.951 ( 0.154 0.154 0.154) 0.267 1.993 ( 0.061 0.061 0.061) 0.106 1.999 ( 1.280 1.280 1.280) 2.216 1.999 ( 1.280 1.280 1.280) 2.216 2.016 ( 0.372 0.372 0.372) 0.644 2.032 ( 0.711 0.711 0.711) 1.232 2.098 ( -0.387 -0.387 -0.387) 0.671 2.098 ( -0.387 -0.387 -0.387) 0.671 2.122 ( 2.221 2.221 2.221) 3.847 2.122 ( 2.221 2.221 2.221) 3.847 2.137 ( 0.253 0.253 0.253) 0.438 2.165 ( 0.337 0.337 0.337) 0.584 2.165 ( 0.337 0.337 0.337) 0.584 2.167 ( 0.920 0.920 0.920) 1.593 2.192 ( -0.126 -0.126 -0.126) 0.218 2.192 ( -0.126 -0.126 -0.126) 0.218 2.225 ( -2.571 -2.571 -2.571) 4.453 2.225 ( -2.571 -2.571 -2.571) 4.453 2.254 ( -0.927 -0.927 -0.927) 1.605 2.264 ( -2.730 -2.730 -2.730) 4.728 2.326 ( -1.848 -1.848 -1.848) 3.201 2.326 ( -1.848 -1.848 -1.848) 3.201 2.383 ( -2.270 -2.270 -2.270) 3.931 2.389 ( -0.794 -0.794 -0.794) 1.375 2.389 ( -0.794 -0.794 -0.794) 1.375 2.434 ( -1.559 -1.559 -1.559) 2.699 2.518 ( 0.377 0.377 0.377) 0.652 2.518 ( 0.377 0.377 0.377) 0.652 2.586 ( 1.340 1.340 1.340) 2.321 2.589 ( 2.444 2.444 2.444) 4.233 2.610 ( 1.909 1.909 1.909) 3.307 2.610 ( 1.909 1.909 1.909) 3.307 2.658 ( 0.003 0.003 0.003) 0.004 2.671 ( 1.611 1.611 1.611) 2.791 2.671 ( 1.611 1.611 1.611) 2.791 2.714 ( 1.673 1.673 1.673) 2.898 2.730 ( -0.057 -0.057 -0.057) 0.098 2.730 ( -0.057 -0.057 -0.057) 0.098 2.750 ( 0.412 0.412 0.412) 0.713 2.758 ( 0.785 0.785 0.785) 1.360 2.758 ( 0.785 0.785 0.785) 1.360 2.817 ( 0.287 0.287 0.287) 0.496 2.817 ( 0.287 0.287 0.287) 0.496 2.856 ( 0.099 0.099 0.099) 0.171 2.885 ( 0.046 0.046 0.046) 0.079 2.885 ( 0.046 0.046 0.046) 0.079 2.904 ( 0.795 0.795 0.795) 1.378 2.924 ( -0.488 -0.488 -0.488) 0.846 2.924 ( -0.488 -0.488 -0.488) 0.846 2.966 ( -1.616 -1.616 -1.616) 2.799 3.103 ( -1.088 -1.088 -1.088) 1.885 3.118 ( -3.047 -3.047 -3.047) 5.277 3.118 ( -3.047 -3.047 -3.047) 5.277 3.216 ( -2.077 -2.077 -2.077) 3.597 3.950 ( -0.377 -0.377 -0.377) 0.652 3.950 ( -0.377 -0.377 -0.377) 0.652 3.960 ( -0.164 -0.164 -0.164) 0.285 3.986 ( -0.715 -0.715 -0.715) 1.238 3.986 ( -0.715 -0.715 -0.715) 1.238 4.006 ( -1.411 -1.411 -1.411) 2.444 4.028 ( 0.226 0.226 0.226) 0.391 4.028 ( 0.226 0.226 0.226) 0.391 4.064 ( 0.228 0.228 0.228) 0.395 4.064 ( 0.228 0.228 0.228) 0.395 4.104 ( -0.482 -0.482 -0.482) 0.835 4.112 ( -1.080 -1.080 -1.080) 1.871 4.112 ( -1.080 -1.080 -1.080) 1.871 4.169 ( -1.963 -1.963 -1.963) 3.400 4.179 ( -1.209 -1.209 -1.209) 2.094 4.179 ( -1.209 -1.209 -1.209) 2.094 4.223 ( 1.127 1.127 1.127) 1.952 4.237 ( -0.188 -0.188 -0.188) 0.325 4.237 ( -0.188 -0.188 -0.188) 0.325 4.251 ( 0.022 0.022 0.022) 0.038 4.251 ( 0.022 0.022 0.022) 0.038 4.256 ( 0.108 0.108 0.108) 0.188 4.268 ( -0.174 -0.174 -0.174) 0.301 4.268 ( -0.174 -0.174 -0.174) 0.301 4.291 ( 0.646 0.646 0.646) 1.120 4.299 ( -0.796 -0.796 -0.796) 1.379 4.299 ( -0.796 -0.796 -0.796) 1.379 4.308 ( 0.640 0.640 0.640) 1.108 4.326 ( 0.545 0.545 0.545) 0.943 4.343 ( 1.605 1.605 1.605) 2.779 4.350 ( -0.128 -0.128 -0.128) 0.222 4.350 ( -0.128 -0.128 -0.128) 0.222 4.377 ( 0.422 0.422 0.422) 0.731 4.377 ( 0.422 0.422 0.422) 0.731 4.397 ( 1.022 1.022 1.022) 1.771 4.397 ( 1.022 1.022 1.022) 1.771 4.431 ( 0.686 0.686 0.686) 1.188 4.462 ( 0.189 0.189 0.189) 0.327 4.494 ( 2.166 2.166 2.166) 3.751 4.505 ( 0.284 0.284 0.284) 0.492 4.522 ( 0.274 0.274 0.274) 0.474 4.522 ( 0.274 0.274 0.274) 0.474 4.568 ( 1.012 1.012 1.012) 1.753 4.568 ( 1.012 1.012 1.012) 1.753 4.765 ( -0.005 -0.005 -0.005) 0.008 4.817 ( -0.465 -0.465 -0.465) 0.806 4.817 ( -0.465 -0.465 -0.465) 0.806 5.060 ( -7.212 -7.212 -7.212) 12.492 5.397 ( 1.105 1.105 1.105) 1.913 5.397 ( 1.105 1.105 1.105) 1.913 5.425 ( 0.680 0.680 0.680) 1.178 5.425 ( 0.680 0.680 0.680) 1.178 5.455 ( 0.202 0.202 0.202) 0.350 5.482 ( -1.166 -1.166 -1.166) 2.020 5.483 ( 0.002 0.002 0.002) 0.004 5.483 ( 0.002 0.002 0.002) 0.004 5.523 ( 1.049 1.049 1.049) 1.817 5.527 ( 0.069 0.069 0.069) 0.119 5.527 ( 0.069 0.069 0.069) 0.119 5.576 ( 0.671 0.671 0.671) 1.163 5.576 ( 0.671 0.671 0.671) 1.163 5.603 ( 0.583 0.583 0.583) 1.010 5.603 ( 0.583 0.583 0.583) 1.010 5.609 ( 1.770 1.770 1.770) 3.065 5.654 ( -1.221 -1.221 -1.221) 2.115 5.654 ( -1.221 -1.221 -1.221) 2.115 5.660 ( -1.801 -1.801 -1.801) 3.120 5.774 ( 0.970 0.970 0.970) 1.680 5.774 ( 0.970 0.970 0.970) 1.680 5.825 ( -0.041 -0.041 -0.041) 0.071 5.884 ( 1.843 1.843 1.843) 3.192 5.887 ( 0.418 0.418 0.418) 0.725 5.887 ( 0.418 0.418 0.418) 0.725 5.915 ( 1.419 1.419 1.419) 2.458 5.918 ( 1.696 1.696 1.696) 2.937 5.918 ( 1.696 1.696 1.696) 2.937 5.935 ( 1.088 1.088 1.088) 1.884 5.935 ( 1.088 1.088 1.088) 1.884 6.011 ( -0.449 -0.449 -0.449) 0.778 6.011 ( -0.449 -0.449 -0.449) 0.778 6.026 ( -0.909 -0.909 -0.909) 1.574 6.051 ( -0.909 -0.909 -0.909) 1.575 6.159 ( -0.120 -0.120 -0.120) 0.209 6.159 ( -0.120 -0.120 -0.120) 0.209 6.189 ( -0.305 -0.305 -0.305) 0.529 6.262 ( -2.135 -2.135 -2.135) 3.699 6.262 ( -2.135 -2.135 -2.135) 3.699 6.268 ( -2.133 -2.133 -2.133) 3.695 10.205 ( 1.323 1.323 1.323) 2.291 10.220 ( 0.538 0.538 0.538) 0.932 10.220 ( 0.538 0.538 0.538) 0.932 10.267 ( 0.383 0.383 0.383) 0.664 10.290 ( -0.345 -0.345 -0.345) 0.597 10.301 ( -0.376 -0.376 -0.376) 0.651 10.309 ( -0.287 -0.287 -0.287) 0.496 10.309 ( -0.287 -0.287 -0.287) 0.496 10.730 ( 1.737 1.737 1.737) 3.009 10.730 ( 1.737 1.737 1.737) 3.009 10.779 ( 0.856 0.856 0.856) 1.483 10.779 ( 0.856 0.856 0.856) 1.483 10.801 ( 0.437 0.437 0.437) 0.757 10.815 ( 0.047 0.047 0.047) 0.082 10.815 ( 0.047 0.047 0.047) 0.082 10.824 ( 2.181 2.181 2.181) 3.778 10.827 ( -0.084 -0.084 -0.084) 0.146 10.868 ( -0.452 -0.452 -0.452) 0.783 10.868 ( -0.452 -0.452 -0.452) 0.783 10.922 ( -0.421 -0.421 -0.421) 0.730 10.927 ( -0.618 -0.618 -0.618) 1.070 10.927 ( -0.618 -0.618 -0.618) 1.070 10.991 ( -0.966 -0.966 -0.966) 1.672 10.991 ( -0.966 -0.966 -0.966) 1.672 11.016 ( 1.642 1.642 1.642) 2.844 11.111 ( 2.441 2.441 2.441) 4.228 11.148 ( 2.216 2.216 2.216) 3.839 11.148 ( 2.216 2.216 2.216) 3.839 11.434 ( -3.116 -3.116 -3.116) 5.397 11.434 ( -3.116 -3.116 -3.116) 5.397 11.444 ( -3.135 -3.135 -3.135) 5.430 11.529 ( -4.219 -4.219 -4.219) 7.308 ======================= Grid point 32 (8/10) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -9.261 9.547 9.547) 16.372 0.926 ( 9.261 9.547 9.547) 16.372 1.010 ( -11.043 9.875 9.875) 17.805 1.010 ( 11.043 9.875 9.875) 17.805 1.270 ( -6.828 -1.534 -1.534) 7.164 1.270 ( 6.828 -1.534 -1.534) 7.164 1.322 ( -7.234 -2.303 -2.303) 7.934 1.322 ( 7.234 -2.303 -2.303) 7.934 1.383 ( -0.192 -2.497 -2.497) 3.537 1.383 ( 0.192 -2.497 -2.497) 3.537 1.425 ( -0.020 -2.842 -2.842) 4.019 1.425 ( 0.020 -2.842 -2.842) 4.019 1.470 ( -0.311 -1.679 -1.679) 2.394 1.470 ( 0.311 -1.679 -1.679) 2.394 1.547 ( -1.383 -2.471 -2.471) 3.758 1.547 ( 1.383 -2.471 -2.471) 3.758 1.596 ( -0.068 3.340 3.340) 4.724 1.596 ( 0.068 3.340 3.340) 4.724 1.623 ( -0.090 0.386 0.386) 0.553 1.623 ( 0.090 0.386 0.386) 0.553 1.650 ( -0.130 0.935 0.935) 1.329 1.650 ( 0.130 0.935 0.935) 1.329 1.699 ( -6.403 3.571 3.571) 8.155 1.699 ( 6.403 3.571 3.571) 8.155 1.722 ( -4.294 2.688 2.688) 5.735 1.722 ( 4.294 2.688 2.688) 5.735 1.748 ( -1.508 0.051 0.051) 1.510 1.748 ( 1.508 0.051 0.051) 1.510 1.781 ( -4.394 2.674 2.674) 5.797 1.781 ( 4.394 2.674 2.674) 5.797 1.813 ( -1.552 -0.841 -0.841) 1.956 1.813 ( 1.552 -0.841 -0.841) 1.956 1.830 ( -2.840 -0.051 -0.051) 2.841 1.830 ( 2.840 -0.051 -0.051) 2.841 1.844 ( -0.596 -0.270 -0.270) 0.707 1.844 ( 0.596 -0.270 -0.270) 0.707 1.856 ( -0.033 -0.512 -0.512) 0.725 1.856 ( 0.033 -0.512 -0.512) 0.725 1.886 ( -1.449 -0.552 -0.552) 1.647 1.886 ( 1.449 -0.552 -0.552) 1.647 1.916 ( -0.415 -0.123 -0.123) 0.450 1.916 ( 0.415 -0.123 -0.123) 0.450 1.960 ( -0.800 1.760 1.760) 2.614 1.960 ( 0.800 1.760 1.760) 2.614 1.992 ( -0.745 -0.033 -0.033) 0.746 1.992 ( 0.745 -0.033 -0.033) 0.746 2.035 ( -1.131 1.585 1.585) 2.510 2.035 ( 1.131 1.585 1.585) 2.510 2.082 ( -0.333 -1.237 -1.237) 1.780 2.082 ( 0.333 -1.237 -1.237) 1.780 2.107 ( -2.993 0.939 0.939) 3.274 2.107 ( 2.993 0.939 0.939) 3.274 2.142 ( -0.053 1.783 1.783) 2.522 2.142 ( 0.053 1.783 1.783) 2.522 2.163 ( -0.034 0.598 0.598) 0.847 2.163 ( 0.034 0.598 0.598) 0.847 2.193 ( -0.640 0.607 0.607) 1.070 2.193 ( 0.640 0.607 0.607) 1.070 2.225 ( -0.533 -0.323 -0.323) 0.702 2.225 ( 0.533 -0.323 -0.323) 0.702 2.265 ( -1.095 -0.816 -0.816) 1.590 2.265 ( 1.095 -0.816 -0.816) 1.590 2.298 ( -0.594 -1.952 -1.952) 2.823 2.298 ( 0.594 -1.952 -1.952) 2.823 2.368 ( -0.363 -2.778 -2.778) 3.945 2.368 ( 0.363 -2.778 -2.778) 3.945 2.441 ( -0.524 -2.610 -2.610) 3.728 2.441 ( 0.524 -2.610 -2.610) 3.728 2.508 ( -0.004 -3.085 -3.085) 4.363 2.508 ( 0.004 -3.085 -3.085) 4.363 2.598 ( -0.184 1.922 1.922) 2.725 2.598 ( 0.184 1.922 1.922) 2.725 2.627 ( -0.014 2.619 2.619) 3.703 2.627 ( 0.014 2.619 2.619) 3.703 2.687 ( -0.004 1.601 1.601) 2.264 2.687 ( 0.004 1.601 1.601) 2.264 2.709 ( -1.642 0.874 0.874) 2.055 2.709 ( 1.642 0.874 0.874) 2.055 2.744 ( -2.030 -0.260 -0.260) 2.063 2.744 ( 2.030 -0.260 -0.260) 2.063 2.755 ( -0.191 0.859 0.859) 1.230 2.755 ( 0.191 0.859 0.859) 1.230 2.789 ( -0.532 -0.107 -0.107) 0.553 2.789 ( 0.532 -0.107 -0.107) 0.553 2.841 ( -2.465 -0.353 -0.353) 2.515 2.841 ( 2.465 -0.353 -0.353) 2.515 2.862 ( -1.834 1.153 1.153) 2.454 2.862 ( 1.834 1.153 1.153) 2.454 2.909 ( -0.476 -1.539 -1.539) 2.228 2.909 ( 0.476 -1.539 -1.539) 2.228 2.973 ( -0.368 -0.190 -0.190) 0.456 2.973 ( 0.368 -0.190 -0.190) 0.456 3.050 ( -0.001 -2.812 -2.812) 3.976 3.050 ( 0.001 -2.812 -2.812) 3.976 3.156 ( -3.462 -3.003 -3.003) 5.480 3.156 ( 3.462 -3.003 -3.003) 5.480 3.946 ( -0.167 -0.593 -0.593) 0.855 3.946 ( 0.167 -0.593 -0.593) 0.855 3.960 ( -0.606 -0.564 -0.564) 1.002 3.960 ( 0.606 -0.564 -0.564) 1.002 3.988 ( -0.636 -0.638 -0.638) 1.103 3.988 ( 0.636 -0.638 -0.638) 1.103 4.040 ( -1.249 0.381 0.381) 1.360 4.040 ( 1.249 0.381 0.381) 1.360 4.060 ( -1.764 -0.802 -0.802) 2.097 4.060 ( 1.764 -0.802 -0.802) 2.097 4.099 ( -0.038 -1.560 -1.560) 2.206 4.099 ( 0.038 -1.560 -1.560) 2.206 4.131 ( -1.876 -0.516 -0.516) 2.013 4.131 ( 1.876 -0.516 -0.516) 2.013 4.155 ( -0.135 -1.436 -1.436) 2.035 4.155 ( 0.135 -1.436 -1.436) 2.035 4.229 ( -0.279 0.608 0.608) 0.904 4.229 ( 0.279 0.608 0.608) 0.904 4.249 ( -0.212 -0.002 -0.002) 0.212 4.249 ( 0.212 -0.002 -0.002) 0.212 4.256 ( -0.888 0.118 0.118) 0.904 4.256 ( 0.888 0.118 0.118) 0.904 4.266 ( -0.066 -0.452 -0.452) 0.642 4.266 ( 0.066 -0.452 -0.452) 0.642 4.291 ( -0.381 -0.371 -0.371) 0.649 4.291 ( 0.381 -0.371 -0.371) 0.649 4.313 ( -1.134 0.678 0.678) 1.485 4.313 ( 1.134 0.678 0.678) 1.485 4.329 ( -0.137 0.317 0.317) 0.469 4.329 ( 0.137 0.317 0.317) 0.469 4.360 ( -0.142 0.470 0.470) 0.680 4.360 ( 0.142 0.470 0.470) 0.680 4.380 ( -0.048 0.721 0.721) 1.021 4.380 ( 0.048 0.721 0.721) 1.021 4.403 ( -0.047 1.657 1.657) 2.343 4.403 ( 0.047 1.657 1.657) 2.343 4.464 ( -1.293 1.543 1.543) 2.536 4.464 ( 1.293 1.543 1.543) 2.536 4.481 ( -0.336 2.624 2.624) 3.726 4.481 ( 0.336 2.624 2.624) 3.726 4.540 ( -0.159 -0.029 -0.029) 0.164 4.540 ( 0.159 -0.029 -0.029) 0.164 4.592 ( -0.313 1.378 1.378) 1.973 4.592 ( 0.313 1.378 1.378) 1.973 4.768 ( -1.302 -0.853 -0.853) 1.775 4.768 ( 1.302 -0.853 -0.853) 1.775 4.910 ( -7.145 -5.494 -5.494) 10.555 4.910 ( 7.145 -5.494 -5.494) 10.555 5.410 ( -0.002 0.476 0.476) 0.673 5.410 ( 0.002 0.476 0.476) 0.673 5.442 ( -0.187 0.386 0.386) 0.577 5.442 ( 0.187 0.386 0.386) 0.577 5.455 ( -0.357 0.598 0.598) 0.918 5.455 ( 0.357 0.598 0.598) 0.918 5.487 ( -1.558 0.921 0.921) 2.030 5.487 ( 1.558 0.921 0.921) 2.030 5.509 ( -1.185 -0.168 -0.168) 1.208 5.509 ( 1.185 -0.168 -0.168) 1.208 5.564 ( -1.231 -0.475 -0.475) 1.402 5.564 ( 1.231 -0.475 -0.475) 1.402 5.599 ( -1.100 0.515 0.515) 1.319 5.599 ( 1.100 0.515 0.515) 1.319 5.622 ( -1.004 0.143 0.143) 1.024 5.622 ( 1.004 0.143 0.143) 1.024 5.639 ( -0.091 -0.224 -0.224) 0.330 5.639 ( 0.091 -0.224 -0.224) 0.330 5.725 ( -5.299 0.748 0.748) 5.404 5.725 ( 5.299 0.748 0.748) 5.404 5.806 ( -1.825 0.832 0.832) 2.172 5.806 ( 1.825 0.832 0.832) 2.172 5.868 ( -0.611 1.150 1.150) 1.737 5.868 ( 0.611 1.150 1.150) 1.737 5.926 ( -0.035 -1.276 -1.276) 1.805 5.926 ( 0.035 -1.276 -1.276) 1.805 5.934 ( -0.812 -1.085 -1.085) 1.736 5.934 ( 0.812 -1.085 -1.085) 1.736 5.964 ( -0.515 1.976 1.976) 2.842 5.964 ( 0.515 1.976 1.976) 2.842 5.998 ( -0.039 1.546 1.546) 2.187 5.998 ( 0.039 1.546 1.546) 2.187 6.046 ( -0.012 1.452 1.452) 2.053 6.046 ( 0.012 1.452 1.452) 2.053 6.140 ( -0.745 0.039 0.039) 0.747 6.140 ( 0.745 0.039 0.039) 0.747 6.212 ( -0.574 -1.867 -1.867) 2.702 6.212 ( 0.574 -1.867 -1.867) 2.702 6.245 ( -1.788 -2.991 -2.991) 4.592 6.245 ( 1.788 -2.991 -2.991) 4.592 10.219 ( -0.137 1.109 1.109) 1.575 10.219 ( 0.137 1.109 1.109) 1.575 10.258 ( -2.412 0.403 0.403) 2.478 10.258 ( 2.412 0.403 0.403) 2.478 10.280 ( -0.469 0.025 0.025) 0.470 10.280 ( 0.469 0.025 0.025) 0.470 10.312 ( -0.014 -0.702 -0.702) 0.993 10.312 ( 0.014 -0.702 -0.702) 0.993 10.758 ( -0.109 1.059 1.059) 1.501 10.758 ( 0.109 1.059 1.059) 1.501 10.777 ( -0.256 1.447 1.447) 2.062 10.777 ( 0.256 1.447 1.447) 2.062 10.812 ( -0.943 0.594 0.594) 1.262 10.812 ( 0.943 0.594 0.594) 1.262 10.824 ( -0.004 1.041 1.041) 1.472 10.824 ( 0.004 1.041 1.041) 1.472 10.870 ( -0.504 0.503 0.503) 0.872 10.870 ( 0.504 0.503 0.503) 0.872 10.876 ( -1.731 -0.062 -0.062) 1.733 10.876 ( 1.731 -0.062 -0.062) 1.733 10.917 ( -0.182 -0.447 -0.447) 0.657 10.917 ( 0.182 -0.447 -0.447) 0.657 10.977 ( -0.187 -1.237 -1.237) 1.759 10.977 ( 0.187 -1.237 -1.237) 1.759 11.068 ( -2.943 3.698 3.698) 6.001 11.068 ( 2.943 3.698 3.698) 6.001 11.217 ( -0.160 0.166 0.166) 0.284 11.217 ( 0.160 0.166 0.166) 0.284 11.357 ( -0.000 -2.414 -2.414) 3.414 11.357 ( 0.000 -2.414 -2.414) 3.414 11.463 ( -2.379 -5.292 -5.292) 7.853 11.463 ( 2.379 -5.292 -5.292) 7.853 ======================= Grid point 39 (9/10) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 0.000 0.000 9.145) 9.145 1.115 ( 0.000 0.000 7.473) 7.473 1.115 ( 0.000 0.000 7.473) 7.473 1.152 ( -0.000 -0.000 8.821) 8.821 1.186 ( 0.000 0.000 4.164) 4.164 1.217 ( 0.000 0.000 3.294) 3.294 1.217 ( 0.000 0.000 3.294) 3.294 1.266 ( 0.000 0.000 2.411) 2.411 1.385 ( 0.000 0.000 -3.938) 3.938 1.385 ( 0.000 0.000 -3.938) 3.938 1.391 ( -0.000 -0.000 -5.131) 5.131 1.425 ( 0.000 0.000 -5.342) 5.342 1.439 ( 0.000 0.000 -5.423) 5.423 1.473 ( 0.000 0.000 -8.007) 8.007 1.473 ( 0.000 0.000 -8.007) 8.007 1.491 ( -0.000 -0.000 -7.117) 7.117 1.620 ( 0.000 0.000 3.852) 3.852 1.647 ( 0.000 0.000 2.625) 2.625 1.647 ( 0.000 0.000 2.625) 2.625 1.649 ( 0.000 0.000 -0.444) 0.444 1.658 ( 0.000 0.000 2.912) 2.912 1.692 ( 0.000 0.000 2.326) 2.326 1.717 ( 0.000 0.000 2.368) 2.368 1.717 ( 0.000 0.000 2.368) 2.368 1.730 ( 0.000 0.000 -4.029) 4.029 1.751 ( 0.000 0.000 0.007) 0.007 1.751 ( 0.000 0.000 0.007) 0.007 1.777 ( 0.000 0.000 1.346) 1.346 1.781 ( 0.000 0.000 4.144) 4.144 1.792 ( 0.000 0.000 0.392) 0.392 1.792 ( 0.000 0.000 0.392) 0.392 1.794 ( -0.000 -0.000 -3.359) 3.359 1.817 ( 0.000 0.000 0.515) 0.515 1.830 ( 0.000 0.000 0.748) 0.748 1.830 ( 0.000 0.000 0.748) 0.748 1.831 ( 0.000 0.000 0.790) 0.790 1.863 ( 0.000 0.000 -2.772) 2.772 1.870 ( 0.000 0.000 -3.414) 3.414 1.905 ( 0.000 0.000 -1.113) 1.113 1.905 ( 0.000 0.000 -1.113) 1.113 1.942 ( 0.000 0.000 0.450) 0.450 1.966 ( 0.000 0.000 3.412) 3.412 1.984 ( 0.000 0.000 -1.305) 1.305 2.030 ( 0.000 0.000 3.897) 3.897 2.034 ( -0.000 -0.000 -0.372) 0.372 2.034 ( 0.000 0.000 -0.372) 0.372 2.057 ( 0.000 0.000 2.441) 2.441 2.057 ( 0.000 0.000 2.441) 2.441 2.058 ( -0.000 -0.000 2.167) 2.167 2.077 ( -0.000 -0.000 1.013) 1.013 2.095 ( -0.000 -0.000 5.166) 5.166 2.095 ( 0.000 0.000 5.166) 5.166 2.103 ( 0.000 0.000 2.311) 2.311 2.149 ( -0.000 -0.000 4.412) 4.412 2.149 ( 0.000 0.000 4.412) 4.412 2.173 ( 0.000 0.000 0.707) 0.707 2.178 ( 0.000 0.000 4.321) 4.321 2.211 ( 0.000 0.000 -0.169) 0.169 2.211 ( 0.000 0.000 -0.169) 0.169 2.232 ( -0.000 -0.000 -0.315) 0.315 2.232 ( -0.000 -0.000 -0.315) 0.315 2.236 ( 0.000 0.000 -3.268) 3.268 2.238 ( 0.000 0.000 4.268) 4.268 2.271 ( 0.000 0.000 -0.637) 0.637 2.337 ( 0.000 0.000 -1.146) 1.146 2.337 ( 0.000 0.000 -1.146) 1.146 2.354 ( -0.000 -0.000 -3.283) 3.283 2.430 ( 0.000 0.000 -3.550) 3.550 2.515 ( 0.000 0.000 -4.731) 4.731 2.559 ( 0.000 0.000 -1.590) 1.590 2.591 ( 0.000 0.000 -5.185) 5.185 2.591 ( 0.000 0.000 -5.185) 5.185 2.657 ( 0.000 0.000 7.018) 7.018 2.672 ( 0.000 0.000 4.609) 4.609 2.675 ( -0.000 -0.000 1.303) 1.303 2.675 ( 0.000 0.000 1.303) 1.303 2.721 ( 0.000 0.000 -0.337) 0.337 2.721 ( 0.000 0.000 -0.337) 0.337 2.744 ( 0.000 0.000 1.617) 1.617 2.767 ( 0.000 0.000 -4.985) 4.985 2.777 ( -0.000 -0.000 2.232) 2.232 2.782 ( 0.000 0.000 -1.277) 1.277 2.782 ( 0.000 0.000 -1.277) 1.277 2.793 ( 0.000 0.000 0.446) 0.446 2.837 ( -0.000 -0.000 -1.684) 1.684 2.837 ( 0.000 0.000 -1.684) 1.684 2.864 ( 0.000 0.000 -2.617) 2.617 2.885 ( 0.000 0.000 -2.938) 2.938 2.894 ( 0.000 0.000 0.936) 0.936 2.924 ( -0.000 -0.000 2.505) 2.505 2.924 ( 0.000 0.000 2.505) 2.505 2.933 ( 0.000 0.000 0.984) 0.984 3.029 ( 0.000 0.000 -2.070) 2.070 3.089 ( 0.000 0.000 -5.169) 5.169 3.092 ( -0.000 -0.000 -3.515) 3.515 3.092 ( 0.000 0.000 -3.515) 3.515 3.934 ( 0.000 0.000 0.965) 0.965 3.934 ( 0.000 0.000 0.965) 0.965 3.948 ( 0.000 0.000 -1.380) 1.380 3.962 ( 0.000 0.000 -1.851) 1.851 3.976 ( 0.000 0.000 -1.504) 1.504 4.008 ( 0.000 0.000 -4.012) 4.012 4.042 ( 0.000 0.000 -0.090) 0.090 4.042 ( 0.000 0.000 -0.090) 0.090 4.054 ( 0.000 0.000 2.258) 2.258 4.059 ( 0.000 0.000 -0.992) 0.992 4.059 ( 0.000 0.000 -0.992) 0.992 4.096 ( 0.000 0.000 -0.383) 0.383 4.115 ( 0.000 0.000 -2.401) 2.401 4.122 ( 0.000 0.000 -0.247) 0.247 4.138 ( 0.000 0.000 -2.755) 2.755 4.138 ( 0.000 0.000 -2.755) 2.755 4.237 ( 0.000 0.000 3.078) 3.078 4.239 ( -0.000 -0.000 0.904) 0.904 4.241 ( 0.000 0.000 0.628) 0.628 4.241 ( 0.000 0.000 0.628) 0.628 4.254 ( 0.000 0.000 -0.210) 0.210 4.254 ( 0.000 0.000 -0.210) 0.210 4.269 ( 0.000 0.000 0.811) 0.811 4.283 ( 0.000 0.000 -0.738) 0.738 4.283 ( 0.000 0.000 -0.738) 0.738 4.293 ( 0.000 0.000 -1.076) 1.076 4.319 ( 0.000 0.000 1.630) 1.630 4.328 ( 0.000 0.000 0.157) 0.157 4.328 ( 0.000 0.000 0.157) 0.157 4.356 ( 0.000 0.000 -0.422) 0.422 4.359 ( -0.000 -0.000 -0.017) 0.017 4.359 ( 0.000 0.000 -0.017) 0.017 4.363 ( -0.000 -0.000 1.476) 1.476 4.393 ( 0.000 0.000 2.005) 2.005 4.403 ( 0.000 0.000 4.220) 4.220 4.448 ( 0.000 0.000 3.081) 3.081 4.476 ( 0.000 0.000 2.366) 2.366 4.476 ( 0.000 0.000 2.366) 2.366 4.508 ( 0.000 0.000 -1.077) 1.077 4.530 ( 0.000 0.000 3.514) 3.514 4.530 ( 0.000 0.000 3.514) 3.514 4.542 ( 0.000 0.000 6.297) 6.297 4.554 ( 0.000 0.000 -1.532) 1.532 4.716 ( 0.000 0.000 -2.401) 2.401 4.744 ( 0.000 0.000 -2.323) 2.323 4.778 ( 0.000 0.000 -4.652) 4.652 4.778 ( 0.000 0.000 -4.652) 4.652 4.845 ( 0.000 0.000 -5.776) 5.776 5.415 ( 0.000 0.000 1.428) 1.428 5.424 ( 0.000 0.000 1.441) 1.441 5.439 ( 0.000 0.000 -0.285) 0.285 5.439 ( 0.000 0.000 -0.285) 0.285 5.470 ( 0.000 0.000 -1.268) 1.268 5.479 ( 0.000 0.000 -1.949) 1.949 5.487 ( -0.000 -0.000 -0.042) 0.042 5.487 ( 0.000 0.000 -0.042) 0.042 5.509 ( -0.000 -0.000 -1.035) 1.035 5.509 ( 0.000 0.000 -1.035) 1.035 5.523 ( 0.000 0.000 5.226) 5.226 5.578 ( 0.000 0.000 1.333) 1.333 5.608 ( -0.000 -0.000 -0.119) 0.119 5.615 ( 0.000 0.000 -0.147) 0.147 5.615 ( -0.000 -0.000 -1.361) 1.361 5.615 ( 0.000 0.000 -1.361) 1.361 5.628 ( 0.000 0.000 3.351) 3.351 5.732 ( 0.000 0.000 1.647) 1.647 5.732 ( 0.000 0.000 1.647) 1.647 5.736 ( -0.000 -0.000 1.332) 1.332 5.760 ( -0.000 -0.000 -0.712) 0.712 5.831 ( 0.000 0.000 0.600) 0.600 5.869 ( 0.000 0.000 1.220) 1.220 5.869 ( 0.000 0.000 1.220) 1.220 5.872 ( 0.000 0.000 1.691) 1.691 5.912 ( 0.000 0.000 -3.982) 3.982 5.942 ( 0.000 0.000 -4.412) 4.412 5.945 ( 0.000 0.000 -4.923) 4.923 5.968 ( 0.000 0.000 6.146) 6.146 5.968 ( 0.000 0.000 6.146) 6.146 6.019 ( 0.000 0.000 2.811) 2.811 6.056 ( 0.000 0.000 1.321) 1.321 6.093 ( 0.000 0.000 0.447) 0.447 6.098 ( -0.000 -0.000 1.653) 1.653 6.098 ( 0.000 0.000 1.653) 1.653 6.122 ( -0.000 -0.000 -1.481) 1.481 6.177 ( -0.000 -0.000 -2.692) 2.692 6.177 ( 0.000 0.000 -2.692) 2.692 6.215 ( 0.000 0.000 -3.892) 3.892 6.215 ( 0.000 0.000 -3.892) 3.892 10.225 ( 0.000 0.000 1.790) 1.790 10.257 ( 0.000 0.000 0.765) 0.765 10.263 ( 0.000 0.000 0.550) 0.550 10.263 ( 0.000 0.000 0.550) 0.550 10.274 ( -0.000 -0.000 0.047) 0.047 10.280 ( 0.000 0.000 0.121) 0.121 10.280 ( 0.000 0.000 0.121) 0.121 10.317 ( 0.000 0.000 -1.958) 1.958 10.757 ( 0.000 0.000 2.815) 2.815 10.797 ( -0.000 -0.000 2.712) 2.712 10.797 ( 0.000 0.000 2.712) 2.712 10.798 ( 0.000 0.000 2.443) 2.443 10.801 ( 0.000 0.000 1.388) 1.388 10.824 ( 0.000 0.000 0.814) 0.814 10.824 ( 0.000 0.000 0.814) 0.814 10.850 ( 0.000 0.000 1.506) 1.506 10.862 ( -0.000 -0.000 -0.167) 0.167 10.867 ( -0.000 -0.000 -0.580) 0.580 10.867 ( 0.000 0.000 -0.580) 0.580 10.909 ( 0.000 0.000 -2.346) 2.346 10.912 ( 0.000 0.000 -0.537) 0.537 10.931 ( 0.000 0.000 -1.098) 1.098 10.931 ( 0.000 0.000 -1.098) 1.098 10.962 ( 0.000 0.000 -3.190) 3.190 11.135 ( 0.000 0.000 6.072) 6.072 11.148 ( 0.000 0.000 3.089) 3.089 11.148 ( 0.000 0.000 3.089) 3.089 11.281 ( 0.000 0.000 -1.392) 1.392 11.283 ( 0.000 0.000 -1.925) 1.925 11.372 ( 0.000 0.000 -5.586) 5.586 11.372 ( 0.000 0.000 -5.586) 5.586 11.384 ( -0.000 -0.000 -5.289) 5.289 ======================= Grid point 78 (10/10) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -0.000 -0.000 -0.000) 0.000 1.281 ( -0.000 -0.000 -0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.287 ( -3.754 -3.754 -3.754) 6.502 1.287 ( -3.816 -3.816 -3.816) 6.610 1.287 ( -1.102 -1.102 -1.102) 1.910 1.287 ( 1.102 1.102 1.102) 1.910 1.287 ( 3.816 3.816 3.816) 6.610 1.287 ( 3.754 3.754 3.754) 6.502 1.331 ( -3.445 -3.445 -3.445) 5.967 1.331 ( -3.499 -3.499 -3.499) 6.061 1.331 ( -2.679 -2.679 -2.679) 4.640 1.331 ( 2.679 2.679 2.679) 4.640 1.331 ( 3.499 3.499 3.499) 6.061 1.331 ( 3.445 3.445 3.445) 5.967 1.671 ( -1.064 -1.064 -1.064) 1.843 1.671 ( -1.070 -1.070 -1.070) 1.853 1.671 ( -0.092 -0.092 -0.092) 0.160 1.671 ( 0.092 0.092 0.092) 0.160 1.671 ( 1.070 1.070 1.070) 1.853 1.671 ( 1.064 1.064 1.064) 1.843 1.764 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.767 ( -1.625 -1.625 -1.625) 2.815 1.767 ( -1.481 -1.481 -1.481) 2.565 1.767 ( -1.332 -1.332 -1.332) 2.306 1.767 ( 1.332 1.332 1.332) 2.306 1.767 ( 1.481 1.481 1.481) 2.565 1.767 ( 1.625 1.625 1.625) 2.815 1.830 ( -0.223 -0.223 -0.223) 0.386 1.830 ( -0.227 -0.227 -0.227) 0.394 1.830 ( -0.156 -0.156 -0.156) 0.269 1.830 ( 0.156 0.156 0.156) 0.269 1.830 ( 0.227 0.227 0.227) 0.394 1.830 ( 0.223 0.223 0.223) 0.386 1.912 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 2.003 ( -2.345 -2.345 -2.345) 4.062 2.003 ( -1.817 -1.817 -1.817) 3.147 2.003 ( -1.603 -1.603 -1.603) 2.776 2.003 ( 1.603 1.603 1.603) 2.776 2.003 ( 1.817 1.817 1.817) 3.147 2.003 ( 2.345 2.345 2.345) 4.062 2.093 ( -2.080 -2.080 -2.080) 3.603 2.093 ( -2.112 -2.112 -2.112) 3.657 2.093 ( -1.637 -1.637 -1.637) 2.835 2.093 ( 1.637 1.637 1.637) 2.835 2.093 ( 2.112 2.112 2.112) 3.657 2.093 ( 2.080 2.080 2.080) 3.603 2.161 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.297 ( -1.170 -1.170 -1.170) 2.027 2.297 ( -0.866 -0.866 -0.866) 1.499 2.297 ( -0.766 -0.766 -0.766) 1.328 2.297 ( 0.766 0.766 0.766) 1.328 2.297 ( 0.866 0.866 0.866) 1.499 2.297 ( 1.170 1.170 1.170) 2.027 2.383 ( -0.000 -0.000 -0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.397 ( -5.095 -5.095 -5.095) 8.825 2.397 ( -4.337 -4.337 -4.337) 7.511 2.397 ( -3.837 -3.837 -3.837) 6.646 2.397 ( 3.837 3.837 3.837) 6.646 2.397 ( 4.337 4.337 4.337) 7.511 2.397 ( 5.095 5.095 5.095) 8.825 2.728 ( -0.000 -0.000 -0.000) 0.000 2.728 ( -0.000 -0.000 -0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.747 ( -0.760 -0.760 -0.760) 1.317 2.747 ( -0.598 -0.598 -0.598) 1.035 2.747 ( -0.527 -0.527 -0.527) 0.913 2.747 ( 0.527 0.527 0.527) 0.913 2.747 ( 0.598 0.598 0.598) 1.035 2.747 ( 0.760 0.760 0.760) 1.317 2.810 ( -1.985 -1.985 -1.985) 3.439 2.810 ( -1.102 -1.102 -1.102) 1.908 2.810 ( -1.044 -1.044 -1.044) 1.808 2.810 ( 1.044 1.044 1.044) 1.808 2.810 ( 1.102 1.102 1.102) 1.908 2.810 ( 1.985 1.985 1.985) 3.439 2.973 ( -2.777 -2.777 -2.777) 4.810 2.973 ( -2.012 -2.012 -2.012) 3.485 2.973 ( -1.786 -1.786 -1.786) 3.094 2.973 ( 1.786 1.786 1.786) 3.094 2.973 ( 2.012 2.012 2.012) 3.485 2.973 ( 2.777 2.777 2.777) 4.810 3.033 ( -0.000 -0.000 -0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.949 ( -0.647 -0.647 -0.647) 1.121 3.949 ( -0.661 -0.661 -0.661) 1.146 3.949 ( -0.399 -0.399 -0.399) 0.692 3.949 ( 0.399 0.399 0.399) 0.692 3.949 ( 0.661 0.661 0.661) 1.146 3.949 ( 0.647 0.647 0.647) 1.121 4.050 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 0.000 0.000) 0.000 4.095 ( -0.674 -0.674 -0.674) 1.168 4.095 ( -0.675 -0.675 -0.675) 1.169 4.095 ( -0.660 -0.660 -0.660) 1.144 4.095 ( 0.660 0.660 0.660) 1.144 4.095 ( 0.675 0.675 0.675) 1.169 4.095 ( 0.674 0.674 0.674) 1.168 4.247 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.273 ( -0.684 -0.684 -0.684) 1.185 4.273 ( -0.694 -0.694 -0.694) 1.202 4.273 ( -0.172 -0.172 -0.172) 0.299 4.273 ( 0.172 0.172 0.172) 0.299 4.273 ( 0.694 0.694 0.694) 1.202 4.273 ( 0.684 0.684 0.684) 1.185 4.331 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.365 ( -1.171 -1.171 -1.171) 2.028 4.365 ( -1.120 -1.120 -1.120) 1.939 4.365 ( -1.034 -1.034 -1.034) 1.791 4.365 ( 1.034 1.034 1.034) 1.791 4.365 ( 1.120 1.120 1.120) 1.939 4.365 ( 1.171 1.171 1.171) 2.028 4.494 ( -1.412 -1.412 -1.412) 2.446 4.494 ( -1.439 -1.439 -1.439) 2.492 4.494 ( -1.010 -1.010 -1.010) 1.750 4.494 ( 1.010 1.010 1.010) 1.750 4.494 ( 1.439 1.439 1.439) 2.492 4.494 ( 1.412 1.412 1.412) 2.446 4.598 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.701 ( -2.930 -2.930 -2.930) 5.075 4.701 ( -2.942 -2.942 -2.942) 5.096 4.701 ( -2.724 -2.724 -2.724) 4.718 4.701 ( 2.724 2.724 2.724) 4.718 4.701 ( 2.942 2.942 2.942) 5.096 4.701 ( 2.930 2.930 2.930) 5.075 5.445 ( -0.736 -0.736 -0.736) 1.276 5.445 ( -0.741 -0.741 -0.741) 1.284 5.445 ( -0.082 -0.082 -0.082) 0.143 5.445 ( 0.082 0.082 0.082) 0.143 5.445 ( 0.741 0.741 0.741) 1.284 5.445 ( 0.736 0.736 0.736) 1.276 5.488 ( 0.000 0.000 0.000) 0.000 5.488 ( 0.000 0.000 0.000) 0.000 5.488 ( 0.000 0.000 0.000) 0.000 5.488 ( 0.000 0.000 0.000) 0.000 5.599 ( -0.897 -0.897 -0.897) 1.553 5.599 ( -0.771 -0.771 -0.771) 1.336 5.599 ( -0.683 -0.683 -0.683) 1.184 5.599 ( 0.683 0.683 0.683) 1.184 5.599 ( 0.771 0.771 0.771) 1.336 5.599 ( 0.897 0.897 0.897) 1.553 5.755 ( -2.562 -2.562 -2.562) 4.437 5.755 ( -2.562 -2.562 -2.562) 4.437 5.755 ( -2.550 -2.550 -2.550) 4.417 5.755 ( 2.550 2.550 2.550) 4.417 5.755 ( 2.562 2.562 2.562) 4.437 5.755 ( 2.562 2.562 2.562) 4.437 5.885 ( -0.146 -0.146 -0.146) 0.253 5.885 ( -0.149 -0.149 -0.149) 0.258 5.885 ( -0.093 -0.093 -0.093) 0.161 5.885 ( 0.093 0.093 0.093) 0.161 5.885 ( 0.149 0.149 0.149) 0.258 5.885 ( 0.146 0.146 0.146) 0.253 6.080 ( -1.128 -1.128 -1.128) 1.954 6.080 ( -1.153 -1.153 -1.153) 1.998 6.080 ( -0.672 -0.672 -0.672) 1.164 6.080 ( 0.672 0.672 0.672) 1.164 6.080 ( 1.153 1.153 1.153) 1.998 6.080 ( 1.128 1.128 1.128) 1.954 6.112 ( -0.000 -0.000 -0.000) 0.000 6.112 ( -0.000 -0.000 -0.000) 0.000 6.112 ( 0.000 0.000 0.000) 0.000 6.112 ( 0.000 0.000 0.000) 0.000 6.163 ( 0.000 0.000 0.000) 0.000 6.163 ( 0.000 0.000 0.000) 0.000 10.270 ( -0.928 -0.928 -0.928) 1.607 10.270 ( -0.934 -0.934 -0.934) 1.618 10.270 ( -0.831 -0.831 -0.831) 1.440 10.270 ( 0.831 0.831 0.831) 1.440 10.270 ( 0.934 0.934 0.934) 1.618 10.270 ( 0.928 0.928 0.928) 1.607 10.281 ( 0.000 0.000 0.000) 0.000 10.281 ( 0.000 0.000 0.000) 0.000 10.821 ( -1.183 -1.183 -1.183) 2.048 10.821 ( -1.183 -1.183 -1.183) 2.049 10.821 ( -1.160 -1.160 -1.160) 2.010 10.821 ( 1.160 1.160 1.160) 2.010 10.821 ( 1.183 1.183 1.183) 2.049 10.821 ( 1.183 1.183 1.183) 2.048 10.859 ( 0.000 0.000 0.000) 0.000 10.859 ( 0.000 0.000 0.000) 0.000 10.859 ( 0.000 0.000 0.000) 0.000 10.859 ( 0.000 0.000 0.000) 0.000 10.899 ( -1.181 -1.181 -1.181) 2.045 10.899 ( -1.192 -1.192 -1.192) 2.065 10.899 ( -1.012 -1.012 -1.012) 1.753 10.899 ( 1.012 1.012 1.012) 1.753 10.899 ( 1.192 1.192 1.192) 2.065 10.899 ( 1.181 1.181 1.181) 2.045 11.232 ( 0.000 0.000 0.000) 0.000 11.232 ( 0.000 0.000 0.000) 0.000 11.261 ( -2.315 -2.315 -2.315) 4.009 11.261 ( -2.315 -2.315 -2.315) 4.009 11.261 ( -2.313 -2.313 -2.313) 4.006 11.261 ( 2.313 2.313 2.313) 4.006 11.261 ( 2.315 2.315 2.315) 4.009 11.261 ( 2.315 2.315 2.315) 4.009 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 290.855 290.855 290.855 -0.000 -0.000 0.000 3/13824 20.0 42.373 42.373 42.373 -0.000 -0.000 0.000 3/13824 30.0 17.812 17.812 17.812 -0.000 -0.000 0.000 3/13824 40.0 10.453 10.453 10.453 -0.000 -0.000 0.000 3/13824 50.0 7.212 7.212 7.212 -0.000 -0.000 0.000 3/13824 60.0 5.461 5.461 5.461 -0.000 -0.000 0.000 3/13824 70.0 4.383 4.383 4.383 -0.000 -0.000 0.000 3/13824 80.0 3.658 3.658 3.658 -0.000 -0.000 0.000 3/13824 90.0 3.139 3.139 3.139 -0.000 -0.000 0.000 3/13824 100.0 2.749 2.749 2.749 -0.000 -0.000 0.000 3/13824 110.0 2.446 2.446 2.446 -0.000 -0.000 0.000 3/13824 120.0 2.203 2.203 2.203 -0.000 -0.000 0.000 3/13824 130.0 2.005 2.005 2.005 -0.000 -0.000 0.000 3/13824 140.0 1.840 1.840 1.840 -0.000 -0.000 0.000 3/13824 150.0 1.701 1.701 1.701 -0.000 -0.000 0.000 3/13824 160.0 1.582 1.582 1.582 -0.000 -0.000 0.000 3/13824 170.0 1.478 1.478 1.478 -0.000 -0.000 0.000 3/13824 180.0 1.388 1.388 1.388 -0.000 -0.000 0.000 3/13824 190.0 1.308 1.308 1.308 -0.000 -0.000 0.000 3/13824 200.0 1.237 1.237 1.237 -0.000 -0.000 0.000 3/13824 210.0 1.174 1.174 1.174 -0.000 -0.000 0.000 3/13824 220.0 1.117 1.117 1.117 -0.000 -0.000 0.000 3/13824 230.0 1.065 1.065 1.065 -0.000 -0.000 0.000 3/13824 240.0 1.018 1.018 1.018 -0.000 -0.000 0.000 3/13824 250.0 0.975 0.975 0.975 -0.000 -0.000 0.000 3/13824 260.0 0.935 0.935 0.935 -0.000 -0.000 0.000 3/13824 270.0 0.899 0.899 0.899 -0.000 -0.000 0.000 3/13824 280.0 0.866 0.866 0.866 -0.000 -0.000 0.000 3/13824 290.0 0.835 0.835 0.835 -0.000 -0.000 0.000 3/13824 300.0 0.806 0.806 0.806 -0.000 -0.000 0.000 3/13824 310.0 0.779 0.779 0.779 -0.000 -0.000 0.000 3/13824 320.0 0.754 0.754 0.754 -0.000 -0.000 0.000 3/13824 330.0 0.730 0.730 0.730 -0.000 -0.000 0.000 3/13824 340.0 0.708 0.708 0.708 -0.000 -0.000 0.000 3/13824 350.0 0.687 0.687 0.687 -0.000 -0.000 0.000 3/13824 360.0 0.667 0.667 0.667 -0.000 -0.000 0.000 3/13824 370.0 0.649 0.649 0.649 -0.000 -0.000 0.000 3/13824 380.0 0.632 0.632 0.632 -0.000 -0.000 0.000 3/13824 390.0 0.615 0.615 0.615 -0.000 -0.000 0.000 3/13824 400.0 0.599 0.599 0.599 -0.000 -0.000 0.000 3/13824 410.0 0.584 0.584 0.584 -0.000 -0.000 0.000 3/13824 420.0 0.570 0.570 0.570 -0.000 -0.000 0.000 3/13824 430.0 0.557 0.557 0.557 -0.000 -0.000 0.000 3/13824 440.0 0.544 0.544 0.544 -0.000 -0.000 0.000 3/13824 450.0 0.532 0.532 0.532 -0.000 -0.000 0.000 3/13824 460.0 0.520 0.520 0.520 -0.000 -0.000 0.000 3/13824 470.0 0.509 0.509 0.509 -0.000 -0.000 0.000 3/13824 480.0 0.498 0.498 0.498 -0.000 -0.000 0.000 3/13824 490.0 0.488 0.488 0.488 -0.000 -0.000 0.000 3/13824 500.0 0.478 0.478 0.478 -0.000 -0.000 0.000 3/13824 510.0 0.468 0.468 0.468 -0.000 -0.000 0.000 3/13824 520.0 0.459 0.459 0.459 -0.000 -0.000 0.000 3/13824 530.0 0.450 0.450 0.450 -0.000 -0.000 0.000 3/13824 540.0 0.442 0.442 0.442 -0.000 -0.000 0.000 3/13824 550.0 0.434 0.434 0.434 -0.000 -0.000 0.000 3/13824 560.0 0.426 0.426 0.426 -0.000 -0.000 0.000 3/13824 570.0 0.418 0.418 0.418 -0.000 -0.000 0.000 3/13824 580.0 0.411 0.411 0.411 -0.000 -0.000 0.000 3/13824 590.0 0.404 0.404 0.404 -0.000 -0.000 0.000 3/13824 600.0 0.397 0.397 0.397 -0.000 -0.000 0.000 3/13824 610.0 0.391 0.391 0.391 -0.000 -0.000 0.000 3/13824 620.0 0.384 0.384 0.384 -0.000 -0.000 0.000 3/13824 630.0 0.378 0.378 0.378 -0.000 -0.000 0.000 3/13824 640.0 0.372 0.372 0.372 -0.000 -0.000 0.000 3/13824 650.0 0.367 0.367 0.367 -0.000 -0.000 0.000 3/13824 660.0 0.361 0.361 0.361 -0.000 -0.000 0.000 3/13824 670.0 0.356 0.356 0.356 -0.000 -0.000 0.000 3/13824 680.0 0.350 0.350 0.350 -0.000 -0.000 0.000 3/13824 690.0 0.345 0.345 0.345 -0.000 -0.000 0.000 3/13824 700.0 0.340 0.340 0.340 -0.000 -0.000 0.000 3/13824 710.0 0.335 0.335 0.335 -0.000 -0.000 0.000 3/13824 720.0 0.331 0.331 0.331 -0.000 -0.000 0.000 3/13824 730.0 0.326 0.326 0.326 -0.000 -0.000 0.000 3/13824 740.0 0.322 0.322 0.322 -0.000 -0.000 0.000 3/13824 750.0 0.317 0.317 0.317 -0.000 -0.000 0.000 3/13824 760.0 0.313 0.313 0.313 -0.000 -0.000 0.000 3/13824 770.0 0.309 0.309 0.309 -0.000 -0.000 0.000 3/13824 780.0 0.305 0.305 0.305 -0.000 -0.000 0.000 3/13824 790.0 0.301 0.301 0.301 -0.000 -0.000 0.000 3/13824 800.0 0.297 0.297 0.297 -0.000 -0.000 0.000 3/13824 810.0 0.294 0.294 0.294 -0.000 -0.000 0.000 3/13824 820.0 0.290 0.290 0.290 -0.000 -0.000 0.000 3/13824 830.0 0.287 0.287 0.287 -0.000 -0.000 0.000 3/13824 840.0 0.283 0.283 0.283 -0.000 -0.000 0.000 3/13824 850.0 0.280 0.280 0.280 -0.000 -0.000 0.000 3/13824 860.0 0.277 0.277 0.277 -0.000 -0.000 0.000 3/13824 870.0 0.273 0.273 0.273 -0.000 -0.000 0.000 3/13824 880.0 0.270 0.270 0.270 -0.000 -0.000 0.000 3/13824 890.0 0.267 0.267 0.267 -0.000 -0.000 0.000 3/13824 900.0 0.264 0.264 0.264 -0.000 -0.000 0.000 3/13824 910.0 0.261 0.261 0.261 -0.000 -0.000 0.000 3/13824 920.0 0.259 0.259 0.259 -0.000 -0.000 0.000 3/13824 930.0 0.256 0.256 0.256 -0.000 -0.000 0.000 3/13824 940.0 0.253 0.253 0.253 -0.000 -0.000 0.000 3/13824 950.0 0.250 0.250 0.250 -0.000 -0.000 0.000 3/13824 960.0 0.248 0.248 0.248 -0.000 -0.000 0.000 3/13824 970.0 0.245 0.245 0.245 -0.000 -0.000 0.000 3/13824 980.0 0.243 0.243 0.243 -0.000 -0.000 0.000 3/13824 990.0 0.240 0.240 0.240 -0.000 -0.000 0.000 3/13824 1000.0 0.238 0.238 0.238 -0.000 -0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:32:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|