----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:49:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.552116560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.552116560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.552116560000000 Atomic positions (fractional): *1 Sb 0.89270622337353 0.10729377662647 0.60729377662647 121.760 2 Sb 0.60729377662647 0.89270622337353 0.10729377662647 121.760 3 Sb 0.10729377662647 0.60729377662647 0.89270622337353 121.760 4 Sb 0.39270622337353 0.39270622337353 0.39270622337353 121.760 5 Sb 0.10729377662647 0.89270622337353 0.39270622337353 121.760 6 Sb 0.39270622337353 0.10729377662647 0.89270622337353 121.760 7 Sb 0.89270622337353 0.39270622337353 0.10729377662647 121.760 8 Sb 0.60729377662647 0.60729377662647 0.60729377662647 121.760 *9 Sb 0.55924086740403 0.05924086740403 0.44075913259597 121.760 10 Sb 0.44075913259597 0.55924086740403 0.05924086740403 121.760 11 Sb 0.05924086740403 0.44075913259597 0.55924086740403 121.760 12 Sb 0.94075913259597 0.94075913259597 0.94075913259597 121.760 13 Sb 0.44075913259597 0.94075913259597 0.55924086740403 121.760 14 Sb 0.55924086740403 0.44075913259597 0.94075913259597 121.760 15 Sb 0.94075913259597 0.55924086740403 0.44075913259597 121.760 16 Sb 0.05924086740403 0.05924086740403 0.05924086740403 121.760 *17 I 0.23054858566277 0.18404084825152 0.56767667044559 126.904 18 I 0.56767667044559 0.23054858566277 0.18404084825152 126.904 19 I 0.18404084825152 0.56767667044559 0.23054858566277 126.904 20 I 0.31595915174848 0.43232332955441 0.73054858566277 126.904 21 I 0.06767667044559 0.26945141433723 0.81595915174848 126.904 22 I 0.81595915174848 0.06767667044559 0.26945141433723 126.904 23 I 0.93232332955441 0.76945141433723 0.68404084825152 126.904 24 I 0.43232332955441 0.73054858566277 0.31595915174848 126.904 25 I 0.68404084825152 0.93232332955441 0.76945141433723 126.904 26 I 0.73054858566277 0.31595915174848 0.43232332955441 126.904 27 I 0.76945141433723 0.68404084825152 0.93232332955441 126.904 28 I 0.26945141433723 0.81595915174848 0.06767667044559 126.904 29 I 0.76945141433723 0.81595915174848 0.43232332955441 126.904 30 I 0.43232332955441 0.76945141433723 0.81595915174848 126.904 31 I 0.81595915174848 0.43232332955441 0.76945141433723 126.904 32 I 0.68404084825152 0.56767667044559 0.26945141433723 126.904 33 I 0.93232332955441 0.73054858566277 0.18404084825152 126.904 34 I 0.18404084825152 0.93232332955441 0.73054858566277 126.904 35 I 0.06767667044559 0.23054858566277 0.31595915174848 126.904 36 I 0.56767667044559 0.26945141433723 0.68404084825152 126.904 37 I 0.31595915174848 0.06767667044559 0.23054858566277 126.904 38 I 0.26945141433723 0.68404084825152 0.56767667044559 126.904 39 I 0.23054858566277 0.31595915174848 0.06767667044559 126.904 40 I 0.73054858566277 0.18404084825152 0.93232332955441 126.904 *41 Hg 0.02875640688509 0.00747755197243 0.25022246332270 200.590 42 Hg 0.25022246332270 0.02875640688509 0.00747755197243 200.590 43 Hg 0.00747755197243 0.25022246332270 0.02875640688509 200.590 44 Hg 0.49252244802757 0.74977753667730 0.52875640688509 200.590 45 Hg 0.75022246332270 0.47124359311491 0.99252244802757 200.590 46 Hg 0.99252244802757 0.75022246332270 0.47124359311491 200.590 47 Hg 0.24977753667730 0.97124359311491 0.50747755197243 200.590 48 Hg 0.74977753667730 0.52875640688509 0.49252244802757 200.590 49 Hg 0.50747755197243 0.24977753667730 0.97124359311491 200.590 50 Hg 0.52875640688509 0.49252244802757 0.74977753667730 200.590 51 Hg 0.97124359311491 0.50747755197243 0.24977753667730 200.590 52 Hg 0.47124359311491 0.99252244802757 0.75022246332270 200.590 53 Hg 0.97124359311491 0.99252244802757 0.74977753667730 200.590 54 Hg 0.74977753667730 0.97124359311491 0.99252244802757 200.590 55 Hg 0.99252244802757 0.74977753667730 0.97124359311491 200.590 56 Hg 0.50747755197243 0.25022246332270 0.47124359311491 200.590 57 Hg 0.24977753667730 0.52875640688509 0.00747755197243 200.590 58 Hg 0.00747755197243 0.24977753667730 0.52875640688509 200.590 59 Hg 0.75022246332270 0.02875640688509 0.49252244802757 200.590 60 Hg 0.25022246332270 0.47124359311491 0.50747755197243 200.590 61 Hg 0.49252244802757 0.75022246332270 0.02875640688509 200.590 62 Hg 0.47124359311491 0.50747755197243 0.25022246332270 200.590 63 Hg 0.02875640688509 0.49252244802757 0.75022246332270 200.590 64 Hg 0.52875640688509 0.00747755197243 0.24977753667730 200.590 *65 Hg 0.77787844336541 0.22212155663459 0.72212155663459 200.590 66 Hg 0.72212155663459 0.77787844336541 0.22212155663459 200.590 67 Hg 0.22212155663459 0.72212155663459 0.77787844336541 200.590 68 Hg 0.27787844336541 0.27787844336541 0.27787844336541 200.590 69 Hg 0.22212155663459 0.77787844336541 0.27787844336541 200.590 70 Hg 0.27787844336541 0.22212155663459 0.77787844336541 200.590 71 Hg 0.77787844336541 0.27787844336541 0.22212155663459 200.590 72 Hg 0.72212155663459 0.72212155663459 0.72212155663459 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.552116560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.552116560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.552116560000000 Atomic positions (fractional): *1 Sb 0.89270622337353 0.10729377662647 0.60729377662647 121.760 > 1 2 Sb 0.60729377662647 0.89270622337353 0.10729377662647 121.760 > 2 3 Sb 0.10729377662647 0.60729377662647 0.89270622337353 121.760 > 3 4 Sb 0.39270622337353 0.39270622337353 0.39270622337353 121.760 > 4 5 Sb 0.10729377662647 0.89270622337353 0.39270622337353 121.760 > 5 6 Sb 0.39270622337353 0.10729377662647 0.89270622337353 121.760 > 6 7 Sb 0.89270622337353 0.39270622337353 0.10729377662647 121.760 > 7 8 Sb 0.60729377662647 0.60729377662647 0.60729377662647 121.760 > 8 *9 Sb 0.55924086740403 0.05924086740403 0.44075913259597 121.760 > 9 10 Sb 0.44075913259597 0.55924086740403 0.05924086740403 121.760 > 10 11 Sb 0.05924086740403 0.44075913259597 0.55924086740403 121.760 > 11 12 Sb 0.94075913259597 0.94075913259597 0.94075913259597 121.760 > 12 13 Sb 0.44075913259597 0.94075913259597 0.55924086740403 121.760 > 13 14 Sb 0.55924086740403 0.44075913259597 0.94075913259597 121.760 > 14 15 Sb 0.94075913259597 0.55924086740403 0.44075913259597 121.760 > 15 16 Sb 0.05924086740403 0.05924086740403 0.05924086740403 121.760 > 16 *17 I 0.23054858566277 0.18404084825152 0.56767667044559 126.904 > 17 18 I 0.56767667044559 0.23054858566277 0.18404084825152 126.904 > 18 19 I 0.18404084825152 0.56767667044559 0.23054858566277 126.904 > 19 20 I 0.31595915174848 0.43232332955441 0.73054858566277 126.904 > 20 21 I 0.06767667044559 0.26945141433723 0.81595915174848 126.904 > 21 22 I 0.81595915174848 0.06767667044559 0.26945141433723 126.904 > 22 23 I 0.93232332955441 0.76945141433723 0.68404084825152 126.904 > 23 24 I 0.43232332955441 0.73054858566277 0.31595915174848 126.904 > 24 25 I 0.68404084825152 0.93232332955441 0.76945141433723 126.904 > 25 26 I 0.73054858566277 0.31595915174848 0.43232332955441 126.904 > 26 27 I 0.76945141433723 0.68404084825152 0.93232332955441 126.904 > 27 28 I 0.26945141433723 0.81595915174848 0.06767667044559 126.904 > 28 29 I 0.76945141433723 0.81595915174848 0.43232332955441 126.904 > 29 30 I 0.43232332955441 0.76945141433723 0.81595915174848 126.904 > 30 31 I 0.81595915174848 0.43232332955441 0.76945141433723 126.904 > 31 32 I 0.68404084825152 0.56767667044559 0.26945141433723 126.904 > 32 33 I 0.93232332955441 0.73054858566277 0.18404084825152 126.904 > 33 34 I 0.18404084825152 0.93232332955441 0.73054858566277 126.904 > 34 35 I 0.06767667044559 0.23054858566277 0.31595915174848 126.904 > 35 36 I 0.56767667044559 0.26945141433723 0.68404084825152 126.904 > 36 37 I 0.31595915174848 0.06767667044559 0.23054858566277 126.904 > 37 38 I 0.26945141433723 0.68404084825152 0.56767667044559 126.904 > 38 39 I 0.23054858566277 0.31595915174848 0.06767667044559 126.904 > 39 40 I 0.73054858566277 0.18404084825152 0.93232332955441 126.904 > 40 *41 Hg 0.02875640688509 0.00747755197243 0.25022246332270 200.590 > 41 42 Hg 0.25022246332270 0.02875640688509 0.00747755197243 200.590 > 42 43 Hg 0.00747755197243 0.25022246332270 0.02875640688509 200.590 > 43 44 Hg 0.49252244802757 0.74977753667730 0.52875640688509 200.590 > 44 45 Hg 0.75022246332270 0.47124359311491 0.99252244802757 200.590 > 45 46 Hg 0.99252244802757 0.75022246332270 0.47124359311491 200.590 > 46 47 Hg 0.24977753667730 0.97124359311491 0.50747755197243 200.590 > 47 48 Hg 0.74977753667730 0.52875640688509 0.49252244802757 200.590 > 48 49 Hg 0.50747755197243 0.24977753667730 0.97124359311491 200.590 > 49 50 Hg 0.52875640688509 0.49252244802757 0.74977753667730 200.590 > 50 51 Hg 0.97124359311491 0.50747755197243 0.24977753667730 200.590 > 51 52 Hg 0.47124359311491 0.99252244802757 0.75022246332270 200.590 > 52 53 Hg 0.97124359311491 0.99252244802757 0.74977753667730 200.590 > 53 54 Hg 0.74977753667730 0.97124359311491 0.99252244802757 200.590 > 54 55 Hg 0.99252244802757 0.74977753667730 0.97124359311491 200.590 > 55 56 Hg 0.50747755197243 0.25022246332270 0.47124359311491 200.590 > 56 57 Hg 0.24977753667730 0.52875640688509 0.00747755197243 200.590 > 57 58 Hg 0.00747755197243 0.24977753667730 0.52875640688509 200.590 > 58 59 Hg 0.75022246332270 0.02875640688509 0.49252244802757 200.590 > 59 60 Hg 0.25022246332270 0.47124359311491 0.50747755197243 200.590 > 60 61 Hg 0.49252244802757 0.75022246332270 0.02875640688509 200.590 > 61 62 Hg 0.47124359311491 0.50747755197243 0.25022246332270 200.590 > 62 63 Hg 0.02875640688509 0.49252244802757 0.75022246332270 200.590 > 63 64 Hg 0.52875640688509 0.00747755197243 0.24977753667730 200.590 > 64 *65 Hg 0.77787844336541 0.22212155663459 0.72212155663459 200.590 > 65 66 Hg 0.72212155663459 0.77787844336541 0.22212155663459 200.590 > 66 67 Hg 0.22212155663459 0.72212155663459 0.77787844336541 200.590 > 67 68 Hg 0.27787844336541 0.27787844336541 0.27787844336541 200.590 > 68 69 Hg 0.22212155663459 0.77787844336541 0.27787844336541 200.590 > 69 70 Hg 0.27787844336541 0.22212155663459 0.77787844336541 200.590 > 70 71 Hg 0.77787844336541 0.27787844336541 0.22212155663459 200.590 > 71 72 Hg 0.72212155663459 0.72212155663459 0.72212155663459 200.590 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.552116560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.552116560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.552116560000000 Atomic positions (fractional): *1 Sb 0.89270622337353 0.10729377662647 0.60729377662647 121.760 > 1 2 Sb 0.60729377662647 0.89270622337353 0.10729377662647 121.760 > 2 3 Sb 0.10729377662647 0.60729377662647 0.89270622337353 121.760 > 3 4 Sb 0.39270622337353 0.39270622337353 0.39270622337353 121.760 > 4 5 Sb 0.10729377662647 0.89270622337353 0.39270622337353 121.760 > 5 6 Sb 0.39270622337353 0.10729377662647 0.89270622337353 121.760 > 6 7 Sb 0.89270622337353 0.39270622337353 0.10729377662647 121.760 > 7 8 Sb 0.60729377662647 0.60729377662647 0.60729377662647 121.760 > 8 *9 Sb 0.55924086740403 0.05924086740403 0.44075913259597 121.760 > 9 10 Sb 0.44075913259597 0.55924086740403 0.05924086740403 121.760 > 10 11 Sb 0.05924086740403 0.44075913259597 0.55924086740403 121.760 > 11 12 Sb 0.94075913259597 0.94075913259597 0.94075913259597 121.760 > 12 13 Sb 0.44075913259597 0.94075913259597 0.55924086740403 121.760 > 13 14 Sb 0.55924086740403 0.44075913259597 0.94075913259597 121.760 > 14 15 Sb 0.94075913259597 0.55924086740403 0.44075913259597 121.760 > 15 16 Sb 0.05924086740403 0.05924086740403 0.05924086740403 121.760 > 16 *17 I 0.23054858566277 0.18404084825152 0.56767667044559 126.904 > 17 18 I 0.56767667044559 0.23054858566277 0.18404084825152 126.904 > 18 19 I 0.18404084825152 0.56767667044559 0.23054858566277 126.904 > 19 20 I 0.31595915174848 0.43232332955441 0.73054858566277 126.904 > 20 21 I 0.06767667044559 0.26945141433723 0.81595915174848 126.904 > 21 22 I 0.81595915174848 0.06767667044559 0.26945141433723 126.904 > 22 23 I 0.93232332955441 0.76945141433723 0.68404084825152 126.904 > 23 24 I 0.43232332955441 0.73054858566277 0.31595915174848 126.904 > 24 25 I 0.68404084825152 0.93232332955441 0.76945141433723 126.904 > 25 26 I 0.73054858566277 0.31595915174848 0.43232332955441 126.904 > 26 27 I 0.76945141433723 0.68404084825152 0.93232332955441 126.904 > 27 28 I 0.26945141433723 0.81595915174848 0.06767667044559 126.904 > 28 29 I 0.76945141433723 0.81595915174848 0.43232332955441 126.904 > 29 30 I 0.43232332955441 0.76945141433723 0.81595915174848 126.904 > 30 31 I 0.81595915174848 0.43232332955441 0.76945141433723 126.904 > 31 32 I 0.68404084825152 0.56767667044559 0.26945141433723 126.904 > 32 33 I 0.93232332955441 0.73054858566277 0.18404084825152 126.904 > 33 34 I 0.18404084825152 0.93232332955441 0.73054858566277 126.904 > 34 35 I 0.06767667044559 0.23054858566277 0.31595915174848 126.904 > 35 36 I 0.56767667044559 0.26945141433723 0.68404084825152 126.904 > 36 37 I 0.31595915174848 0.06767667044559 0.23054858566277 126.904 > 37 38 I 0.26945141433723 0.68404084825152 0.56767667044559 126.904 > 38 39 I 0.23054858566277 0.31595915174848 0.06767667044559 126.904 > 39 40 I 0.73054858566277 0.18404084825152 0.93232332955441 126.904 > 40 *41 Hg 0.02875640688509 0.00747755197243 0.25022246332270 200.590 > 41 42 Hg 0.25022246332270 0.02875640688509 0.00747755197243 200.590 > 42 43 Hg 0.00747755197243 0.25022246332270 0.02875640688509 200.590 > 43 44 Hg 0.49252244802757 0.74977753667730 0.52875640688509 200.590 > 44 45 Hg 0.75022246332270 0.47124359311491 0.99252244802757 200.590 > 45 46 Hg 0.99252244802757 0.75022246332270 0.47124359311491 200.590 > 46 47 Hg 0.24977753667730 0.97124359311491 0.50747755197243 200.590 > 47 48 Hg 0.74977753667730 0.52875640688509 0.49252244802757 200.590 > 48 49 Hg 0.50747755197243 0.24977753667730 0.97124359311491 200.590 > 49 50 Hg 0.52875640688509 0.49252244802757 0.74977753667730 200.590 > 50 51 Hg 0.97124359311491 0.50747755197243 0.24977753667730 200.590 > 51 52 Hg 0.47124359311491 0.99252244802757 0.75022246332270 200.590 > 52 53 Hg 0.97124359311491 0.99252244802757 0.74977753667730 200.590 > 53 54 Hg 0.74977753667730 0.97124359311491 0.99252244802757 200.590 > 54 55 Hg 0.99252244802757 0.74977753667730 0.97124359311491 200.590 > 55 56 Hg 0.50747755197243 0.25022246332270 0.47124359311491 200.590 > 56 57 Hg 0.24977753667730 0.52875640688509 0.00747755197243 200.590 > 57 58 Hg 0.00747755197243 0.24977753667730 0.52875640688509 200.590 > 58 59 Hg 0.75022246332270 0.02875640688509 0.49252244802757 200.590 > 59 60 Hg 0.25022246332270 0.47124359311491 0.50747755197243 200.590 > 60 61 Hg 0.49252244802757 0.75022246332270 0.02875640688509 200.590 > 61 62 Hg 0.47124359311491 0.50747755197243 0.25022246332270 200.590 > 62 63 Hg 0.02875640688509 0.49252244802757 0.75022246332270 200.590 > 63 64 Hg 0.52875640688509 0.00747755197243 0.24977753667730 200.590 > 64 *65 Hg 0.77787844336541 0.22212155663459 0.72212155663459 200.590 > 65 66 Hg 0.72212155663459 0.77787844336541 0.22212155663459 200.590 > 66 67 Hg 0.22212155663459 0.72212155663459 0.77787844336541 200.590 > 67 68 Hg 0.27787844336541 0.27787844336541 0.27787844336541 200.590 > 68 69 Hg 0.22212155663459 0.77787844336541 0.27787844336541 200.590 > 69 70 Hg 0.27787844336541 0.22212155663459 0.77787844336541 200.590 > 70 71 Hg 0.77787844336541 0.27787844336541 0.22212155663459 200.590 > 71 72 Hg 0.72212155663459 0.72212155663459 0.72212155663459 200.590 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.7700653 0.0000000 0.0000000 0.0000000 15.7700653 0.0000000 0.0000000 0.0000000 15.7700653 -------------------------- Born effective charges -------------------------- 1 Sb -0.4690611 -0.4732351 -0.3850204 -0.3850204 -0.4690611 0.4732351 -0.4732351 0.3850204 -0.4690611 2 Sb -0.4690611 -0.4732351 0.3850204 -0.3850204 -0.4690611 -0.4732351 0.4732351 -0.3850204 -0.4690611 3 Sb -0.4690611 0.4732351 -0.3850204 0.3850204 -0.4690611 -0.4732351 -0.4732351 -0.3850204 -0.4690611 4 Sb -0.4690611 0.4732351 0.3850204 0.3850204 -0.4690611 0.4732351 0.4732351 0.3850204 -0.4690611 5 Sb -0.4690611 -0.4732351 -0.3850204 -0.3850204 -0.4690611 0.4732351 -0.4732351 0.3850204 -0.4690611 6 Sb -0.4690611 -0.4732351 0.3850204 -0.3850204 -0.4690611 -0.4732351 0.4732351 -0.3850204 -0.4690611 7 Sb -0.4690611 0.4732351 -0.3850204 0.3850204 -0.4690611 -0.4732351 -0.4732351 -0.3850204 -0.4690611 8 Sb -0.4690611 0.4732351 0.3850204 0.3850204 -0.4690611 0.4732351 0.4732351 0.3850204 -0.4690611 9 Sb -1.0583685 0.9628832 -0.6750310 0.6750310 -1.0583685 -0.9628832 -0.9628832 -0.6750310 -1.0583685 10 Sb -1.0583685 -0.9628832 -0.6750310 -0.6750310 -1.0583685 0.9628832 -0.9628832 0.6750310 -1.0583685 11 Sb -1.0583685 -0.9628832 0.6750310 -0.6750310 -1.0583685 -0.9628832 0.9628832 -0.6750310 -1.0583685 12 Sb -1.0583685 0.9628832 0.6750310 0.6750310 -1.0583685 0.9628832 0.9628832 0.6750310 -1.0583685 13 Sb -1.0583685 0.9628832 -0.6750310 0.6750310 -1.0583685 -0.9628832 -0.9628832 -0.6750310 -1.0583685 14 Sb -1.0583685 -0.9628832 -0.6750310 -0.6750310 -1.0583685 0.9628832 -0.9628832 0.6750310 -1.0583685 15 Sb -1.0583685 -0.9628832 0.6750310 -0.6750310 -1.0583685 -0.9628832 0.9628832 -0.6750310 -1.0583685 16 Sb -1.0583685 0.9628832 0.6750310 0.6750310 -1.0583685 0.9628832 0.9628832 0.6750310 -1.0583685 17 I -2.2059135 0.5438257 -0.1609419 0.4616236 -2.5994488 -0.8355346 0.0360057 -0.6510193 -2.4611765 18 I -2.4611765 0.0360057 -0.6510193 -0.1609419 -2.2059135 0.5438257 -0.8355346 0.4616236 -2.5994488 19 I -2.5994488 -0.8355346 0.4616236 -0.6510193 -2.4611765 0.0360057 0.5438257 -0.1609419 -2.2059135 20 I -2.5994488 -0.8355346 -0.4616236 -0.6510193 -2.4611765 -0.0360057 -0.5438257 0.1609419 -2.2059135 21 I -2.4611765 -0.0360057 0.6510193 0.1609419 -2.2059135 0.5438257 0.8355346 0.4616236 -2.5994488 22 I -2.5994488 0.8355346 0.4616236 0.6510193 -2.4611765 -0.0360057 0.5438257 0.1609419 -2.2059135 23 I -2.4611765 0.0360057 0.6510193 -0.1609419 -2.2059135 -0.5438257 0.8355346 -0.4616236 -2.5994488 24 I -2.4611765 -0.0360057 -0.6510193 0.1609419 -2.2059135 -0.5438257 -0.8355346 -0.4616236 -2.5994488 25 I -2.5994488 0.8355346 -0.4616236 0.6510193 -2.4611765 0.0360057 -0.5438257 -0.1609419 -2.2059135 26 I -2.2059135 -0.5438257 0.1609419 -0.4616236 -2.5994488 -0.8355346 -0.0360057 -0.6510193 -2.4611765 27 I -2.2059135 -0.5438257 -0.1609419 -0.4616236 -2.5994488 0.8355346 0.0360057 0.6510193 -2.4611765 28 I -2.2059135 0.5438257 0.1609419 0.4616236 -2.5994488 0.8355346 -0.0360057 0.6510193 -2.4611765 29 I -2.2059135 0.5438257 -0.1609419 0.4616236 -2.5994488 -0.8355346 0.0360057 -0.6510193 -2.4611765 30 I -2.4611765 0.0360057 -0.6510193 -0.1609419 -2.2059135 0.5438257 -0.8355346 0.4616236 -2.5994488 31 I -2.5994488 -0.8355346 0.4616236 -0.6510193 -2.4611765 0.0360057 0.5438257 -0.1609419 -2.2059135 32 I -2.5994488 -0.8355346 -0.4616236 -0.6510193 -2.4611765 -0.0360057 -0.5438257 0.1609419 -2.2059135 33 I -2.4611765 -0.0360057 0.6510193 0.1609419 -2.2059135 0.5438257 0.8355346 0.4616236 -2.5994488 34 I -2.5994488 0.8355346 0.4616236 0.6510193 -2.4611765 -0.0360057 0.5438257 0.1609419 -2.2059135 35 I -2.4611765 0.0360057 0.6510193 -0.1609419 -2.2059135 -0.5438257 0.8355346 -0.4616236 -2.5994488 36 I -2.4611765 -0.0360057 -0.6510193 0.1609419 -2.2059135 -0.5438257 -0.8355346 -0.4616236 -2.5994488 37 I -2.5994488 0.8355346 -0.4616236 0.6510193 -2.4611765 0.0360057 -0.5438257 -0.1609419 -2.2059135 38 I -2.2059135 -0.5438257 0.1609419 -0.4616236 -2.5994488 -0.8355346 -0.0360057 -0.6510193 -2.4611765 39 I -2.2059135 -0.5438257 -0.1609419 -0.4616236 -2.5994488 0.8355346 0.0360057 0.6510193 -2.4611765 40 I -2.2059135 0.5438257 0.1609419 0.4616236 -2.5994488 0.8355346 -0.0360057 0.6510193 -2.4611765 41 Hg 1.6394199 -0.8289908 0.0972999 -1.0384337 1.8168598 -1.2758611 -0.0596342 -0.4616974 2.8629453 42 Hg 2.8629453 -0.0596342 -0.4616974 0.0972999 1.6394199 -0.8289908 -1.2758611 -1.0384337 1.8168598 43 Hg 1.8168598 -1.2758611 -1.0384337 -0.4616974 2.8629453 -0.0596342 -0.8289908 0.0972999 1.6394199 44 Hg 1.8168598 -1.2758611 1.0384337 -0.4616974 2.8629453 0.0596342 0.8289908 -0.0972999 1.6394199 45 Hg 2.8629453 0.0596342 0.4616974 -0.0972999 1.6394199 -0.8289908 1.2758611 -1.0384337 1.8168598 46 Hg 1.8168598 1.2758611 -1.0384337 0.4616974 2.8629453 0.0596342 -0.8289908 -0.0972999 1.6394199 47 Hg 2.8629453 -0.0596342 0.4616974 0.0972999 1.6394199 0.8289908 1.2758611 1.0384337 1.8168598 48 Hg 2.8629453 0.0596342 -0.4616974 -0.0972999 1.6394199 0.8289908 -1.2758611 1.0384337 1.8168598 49 Hg 1.8168598 1.2758611 1.0384337 0.4616974 2.8629453 -0.0596342 0.8289908 0.0972999 1.6394199 50 Hg 1.6394199 0.8289908 -0.0972999 1.0384337 1.8168598 -1.2758611 0.0596342 -0.4616974 2.8629453 51 Hg 1.6394199 0.8289908 0.0972999 1.0384337 1.8168598 1.2758611 -0.0596342 0.4616974 2.8629453 52 Hg 1.6394199 -0.8289908 -0.0972999 -1.0384337 1.8168598 1.2758611 0.0596342 0.4616974 2.8629453 53 Hg 1.6394199 -0.8289908 0.0972999 -1.0384337 1.8168598 -1.2758611 -0.0596342 -0.4616974 2.8629453 54 Hg 2.8629453 -0.0596342 -0.4616974 0.0972999 1.6394199 -0.8289908 -1.2758611 -1.0384337 1.8168598 55 Hg 1.8168598 -1.2758611 -1.0384337 -0.4616974 2.8629453 -0.0596342 -0.8289908 0.0972999 1.6394199 56 Hg 1.8168598 -1.2758611 1.0384337 -0.4616974 2.8629453 0.0596342 0.8289908 -0.0972999 1.6394199 57 Hg 2.8629453 0.0596342 0.4616974 -0.0972999 1.6394199 -0.8289908 1.2758611 -1.0384337 1.8168598 58 Hg 1.8168598 1.2758611 -1.0384337 0.4616974 2.8629453 0.0596342 -0.8289908 -0.0972999 1.6394199 59 Hg 2.8629453 -0.0596342 0.4616974 0.0972999 1.6394199 0.8289908 1.2758611 1.0384337 1.8168598 60 Hg 2.8629453 0.0596342 -0.4616974 -0.0972999 1.6394199 0.8289908 -1.2758611 1.0384337 1.8168598 61 Hg 1.8168598 1.2758611 1.0384337 0.4616974 2.8629453 -0.0596342 0.8289908 0.0972999 1.6394199 62 Hg 1.6394199 0.8289908 -0.0972999 1.0384337 1.8168598 -1.2758611 0.0596342 -0.4616974 2.8629453 63 Hg 1.6394199 0.8289908 0.0972999 1.0384337 1.8168598 1.2758611 -0.0596342 0.4616974 2.8629453 64 Hg 1.6394199 -0.8289908 -0.0972999 -1.0384337 1.8168598 1.2758611 0.0596342 0.4616974 2.8629453 65 Hg 2.4747434 0.2428179 -0.1437232 -0.1437232 2.4747434 -0.2428179 0.2428179 0.1437232 2.4747434 66 Hg 2.4747434 0.2428179 0.1437232 -0.1437232 2.4747434 0.2428179 -0.2428179 -0.1437232 2.4747434 67 Hg 2.4747434 -0.2428179 -0.1437232 0.1437232 2.4747434 0.2428179 0.2428179 -0.1437232 2.4747434 68 Hg 2.4747434 -0.2428179 0.1437232 0.1437232 2.4747434 -0.2428179 -0.2428179 0.1437232 2.4747434 69 Hg 2.4747434 0.2428179 -0.1437232 -0.1437232 2.4747434 -0.2428179 0.2428179 0.1437232 2.4747434 70 Hg 2.4747434 0.2428179 0.1437232 -0.1437232 2.4747434 0.2428179 -0.2428179 -0.1437232 2.4747434 71 Hg 2.4747434 -0.2428179 -0.1437232 0.1437232 2.4747434 0.2428179 0.2428179 -0.1437232 2.4747434 72 Hg 2.4747434 -0.2428179 0.1437232 0.1437232 2.4747434 -0.2428179 -0.2428179 0.1437232 2.4747434 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 134 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 14), data: (648, 32) @ (32, 14) |-- (148, 134), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.724 Solver_block: 200 / 400 - Time: 0.706 Solver_block: 300 / 400 - Time: 0.707 Solver_block: 400 / 400 - Time: 0.709 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.864 --------------------------------- 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: 1008 Number of blocks in projector: 1008 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 134 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (1008, 981), data: False |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 14), data: (648, 32) @ (32, 14) |-- (148, 134), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:49:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:49:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.552116560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.552116560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.552116560000000 Atomic positions (fractional): 1 Sb 0.89270622337353 0.10729377662647 0.60729377662647 121.760 2 Sb 0.60729377662647 0.89270622337353 0.10729377662647 121.760 3 Sb 0.10729377662647 0.60729377662647 0.89270622337353 121.760 4 Sb 0.39270622337353 0.39270622337353 0.39270622337353 121.760 5 Sb 0.10729377662647 0.89270622337353 0.39270622337353 121.760 6 Sb 0.39270622337353 0.10729377662647 0.89270622337353 121.760 7 Sb 0.89270622337353 0.39270622337353 0.10729377662647 121.760 8 Sb 0.60729377662647 0.60729377662647 0.60729377662647 121.760 9 Sb 0.55924086740403 0.05924086740403 0.44075913259597 121.760 10 Sb 0.44075913259597 0.55924086740403 0.05924086740403 121.760 11 Sb 0.05924086740403 0.44075913259597 0.55924086740403 121.760 12 Sb 0.94075913259597 0.94075913259597 0.94075913259597 121.760 13 Sb 0.44075913259597 0.94075913259597 0.55924086740403 121.760 14 Sb 0.55924086740403 0.44075913259597 0.94075913259597 121.760 15 Sb 0.94075913259597 0.55924086740403 0.44075913259597 121.760 16 Sb 0.05924086740403 0.05924086740403 0.05924086740403 121.760 17 I 0.23054858566277 0.18404084825152 0.56767667044559 126.904 18 I 0.56767667044559 0.23054858566277 0.18404084825152 126.904 19 I 0.18404084825152 0.56767667044559 0.23054858566277 126.904 20 I 0.31595915174848 0.43232332955441 0.73054858566277 126.904 21 I 0.06767667044559 0.26945141433723 0.81595915174848 126.904 22 I 0.81595915174848 0.06767667044559 0.26945141433723 126.904 23 I 0.93232332955441 0.76945141433723 0.68404084825152 126.904 24 I 0.43232332955441 0.73054858566277 0.31595915174848 126.904 25 I 0.68404084825152 0.93232332955441 0.76945141433723 126.904 26 I 0.73054858566277 0.31595915174848 0.43232332955441 126.904 27 I 0.76945141433723 0.68404084825152 0.93232332955441 126.904 28 I 0.26945141433723 0.81595915174848 0.06767667044559 126.904 29 I 0.76945141433723 0.81595915174848 0.43232332955441 126.904 30 I 0.43232332955441 0.76945141433723 0.81595915174848 126.904 31 I 0.81595915174848 0.43232332955441 0.76945141433723 126.904 32 I 0.68404084825152 0.56767667044559 0.26945141433723 126.904 33 I 0.93232332955441 0.73054858566277 0.18404084825152 126.904 34 I 0.18404084825152 0.93232332955441 0.73054858566277 126.904 35 I 0.06767667044559 0.23054858566277 0.31595915174848 126.904 36 I 0.56767667044559 0.26945141433723 0.68404084825152 126.904 37 I 0.31595915174848 0.06767667044559 0.23054858566277 126.904 38 I 0.26945141433723 0.68404084825152 0.56767667044559 126.904 39 I 0.23054858566277 0.31595915174848 0.06767667044559 126.904 40 I 0.73054858566277 0.18404084825152 0.93232332955441 126.904 41 Hg 0.02875640688509 0.00747755197243 0.25022246332270 200.590 42 Hg 0.25022246332270 0.02875640688509 0.00747755197243 200.590 43 Hg 0.00747755197243 0.25022246332270 0.02875640688509 200.590 44 Hg 0.49252244802757 0.74977753667730 0.52875640688509 200.590 45 Hg 0.75022246332270 0.47124359311491 0.99252244802757 200.590 46 Hg 0.99252244802757 0.75022246332270 0.47124359311491 200.590 47 Hg 0.24977753667730 0.97124359311491 0.50747755197243 200.590 48 Hg 0.74977753667730 0.52875640688509 0.49252244802757 200.590 49 Hg 0.50747755197243 0.24977753667730 0.97124359311491 200.590 50 Hg 0.52875640688509 0.49252244802757 0.74977753667730 200.590 51 Hg 0.97124359311491 0.50747755197243 0.24977753667730 200.590 52 Hg 0.47124359311491 0.99252244802757 0.75022246332270 200.590 53 Hg 0.97124359311491 0.99252244802757 0.74977753667730 200.590 54 Hg 0.74977753667730 0.97124359311491 0.99252244802757 200.590 55 Hg 0.99252244802757 0.74977753667730 0.97124359311491 200.590 56 Hg 0.50747755197243 0.25022246332270 0.47124359311491 200.590 57 Hg 0.24977753667730 0.52875640688509 0.00747755197243 200.590 58 Hg 0.00747755197243 0.24977753667730 0.52875640688509 200.590 59 Hg 0.75022246332270 0.02875640688509 0.49252244802757 200.590 60 Hg 0.25022246332270 0.47124359311491 0.50747755197243 200.590 61 Hg 0.49252244802757 0.75022246332270 0.02875640688509 200.590 62 Hg 0.47124359311491 0.50747755197243 0.25022246332270 200.590 63 Hg 0.02875640688509 0.49252244802757 0.75022246332270 200.590 64 Hg 0.52875640688509 0.00747755197243 0.24977753667730 200.590 65 Hg 0.77787844336541 0.22212155663459 0.72212155663459 200.590 66 Hg 0.72212155663459 0.77787844336541 0.22212155663459 200.590 67 Hg 0.22212155663459 0.72212155663459 0.77787844336541 200.590 68 Hg 0.27787844336541 0.27787844336541 0.27787844336541 200.590 69 Hg 0.22212155663459 0.77787844336541 0.27787844336541 200.590 70 Hg 0.27787844336541 0.22212155663459 0.77787844336541 200.590 71 Hg 0.77787844336541 0.27787844336541 0.22212155663459 200.590 72 Hg 0.72212155663459 0.72212155663459 0.72212155663459 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.552116560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.552116560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.552116560000000 Atomic positions (fractional): 1 Sb 0.89270622337353 0.10729377662647 0.60729377662647 121.760 > 1 2 Sb 0.60729377662647 0.89270622337353 0.10729377662647 121.760 > 2 3 Sb 0.10729377662647 0.60729377662647 0.89270622337353 121.760 > 3 4 Sb 0.39270622337353 0.39270622337353 0.39270622337353 121.760 > 4 5 Sb 0.10729377662647 0.89270622337353 0.39270622337353 121.760 > 5 6 Sb 0.39270622337353 0.10729377662647 0.89270622337353 121.760 > 6 7 Sb 0.89270622337353 0.39270622337353 0.10729377662647 121.760 > 7 8 Sb 0.60729377662647 0.60729377662647 0.60729377662647 121.760 > 8 9 Sb 0.55924086740403 0.05924086740403 0.44075913259597 121.760 > 9 10 Sb 0.44075913259597 0.55924086740403 0.05924086740403 121.760 > 10 11 Sb 0.05924086740403 0.44075913259597 0.55924086740403 121.760 > 11 12 Sb 0.94075913259597 0.94075913259597 0.94075913259597 121.760 > 12 13 Sb 0.44075913259597 0.94075913259597 0.55924086740403 121.760 > 13 14 Sb 0.55924086740403 0.44075913259597 0.94075913259597 121.760 > 14 15 Sb 0.94075913259597 0.55924086740403 0.44075913259597 121.760 > 15 16 Sb 0.05924086740403 0.05924086740403 0.05924086740403 121.760 > 16 17 I 0.23054858566277 0.18404084825152 0.56767667044559 126.904 > 17 18 I 0.56767667044559 0.23054858566277 0.18404084825152 126.904 > 18 19 I 0.18404084825152 0.56767667044559 0.23054858566277 126.904 > 19 20 I 0.31595915174848 0.43232332955441 0.73054858566277 126.904 > 20 21 I 0.06767667044559 0.26945141433723 0.81595915174848 126.904 > 21 22 I 0.81595915174848 0.06767667044559 0.26945141433723 126.904 > 22 23 I 0.93232332955441 0.76945141433723 0.68404084825152 126.904 > 23 24 I 0.43232332955441 0.73054858566277 0.31595915174848 126.904 > 24 25 I 0.68404084825152 0.93232332955441 0.76945141433723 126.904 > 25 26 I 0.73054858566277 0.31595915174848 0.43232332955441 126.904 > 26 27 I 0.76945141433723 0.68404084825152 0.93232332955441 126.904 > 27 28 I 0.26945141433723 0.81595915174848 0.06767667044559 126.904 > 28 29 I 0.76945141433723 0.81595915174848 0.43232332955441 126.904 > 29 30 I 0.43232332955441 0.76945141433723 0.81595915174848 126.904 > 30 31 I 0.81595915174848 0.43232332955441 0.76945141433723 126.904 > 31 32 I 0.68404084825152 0.56767667044559 0.26945141433723 126.904 > 32 33 I 0.93232332955441 0.73054858566277 0.18404084825152 126.904 > 33 34 I 0.18404084825152 0.93232332955441 0.73054858566277 126.904 > 34 35 I 0.06767667044559 0.23054858566277 0.31595915174848 126.904 > 35 36 I 0.56767667044559 0.26945141433723 0.68404084825152 126.904 > 36 37 I 0.31595915174848 0.06767667044559 0.23054858566277 126.904 > 37 38 I 0.26945141433723 0.68404084825152 0.56767667044559 126.904 > 38 39 I 0.23054858566277 0.31595915174848 0.06767667044559 126.904 > 39 40 I 0.73054858566277 0.18404084825152 0.93232332955441 126.904 > 40 41 Hg 0.02875640688509 0.00747755197243 0.25022246332270 200.590 > 41 42 Hg 0.25022246332270 0.02875640688509 0.00747755197243 200.590 > 42 43 Hg 0.00747755197243 0.25022246332270 0.02875640688509 200.590 > 43 44 Hg 0.49252244802757 0.74977753667730 0.52875640688509 200.590 > 44 45 Hg 0.75022246332270 0.47124359311491 0.99252244802757 200.590 > 45 46 Hg 0.99252244802757 0.75022246332270 0.47124359311491 200.590 > 46 47 Hg 0.24977753667730 0.97124359311491 0.50747755197243 200.590 > 47 48 Hg 0.74977753667730 0.52875640688509 0.49252244802757 200.590 > 48 49 Hg 0.50747755197243 0.24977753667730 0.97124359311491 200.590 > 49 50 Hg 0.52875640688509 0.49252244802757 0.74977753667730 200.590 > 50 51 Hg 0.97124359311491 0.50747755197243 0.24977753667730 200.590 > 51 52 Hg 0.47124359311491 0.99252244802757 0.75022246332270 200.590 > 52 53 Hg 0.97124359311491 0.99252244802757 0.74977753667730 200.590 > 53 54 Hg 0.74977753667730 0.97124359311491 0.99252244802757 200.590 > 54 55 Hg 0.99252244802757 0.74977753667730 0.97124359311491 200.590 > 55 56 Hg 0.50747755197243 0.25022246332270 0.47124359311491 200.590 > 56 57 Hg 0.24977753667730 0.52875640688509 0.00747755197243 200.590 > 57 58 Hg 0.00747755197243 0.24977753667730 0.52875640688509 200.590 > 58 59 Hg 0.75022246332270 0.02875640688509 0.49252244802757 200.590 > 59 60 Hg 0.25022246332270 0.47124359311491 0.50747755197243 200.590 > 60 61 Hg 0.49252244802757 0.75022246332270 0.02875640688509 200.590 > 61 62 Hg 0.47124359311491 0.50747755197243 0.25022246332270 200.590 > 62 63 Hg 0.02875640688509 0.49252244802757 0.75022246332270 200.590 > 63 64 Hg 0.52875640688509 0.00747755197243 0.24977753667730 200.590 > 64 65 Hg 0.77787844336541 0.22212155663459 0.72212155663459 200.590 > 65 66 Hg 0.72212155663459 0.77787844336541 0.22212155663459 200.590 > 66 67 Hg 0.22212155663459 0.72212155663459 0.77787844336541 200.590 > 67 68 Hg 0.27787844336541 0.27787844336541 0.27787844336541 200.590 > 68 69 Hg 0.22212155663459 0.77787844336541 0.27787844336541 200.590 > 69 70 Hg 0.27787844336541 0.22212155663459 0.77787844336541 200.590 > 70 71 Hg 0.77787844336541 0.27787844336541 0.22212155663459 200.590 > 71 72 Hg 0.72212155663459 0.72212155663459 0.72212155663459 200.590 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.7700653 0.0000000 0.0000000 0.0000000 15.7700653 0.0000000 0.0000000 0.0000000 15.7700653 -------------------------- Born effective charges -------------------------- 1 Sb -0.4690611 -0.4732351 -0.3850204 -0.3850204 -0.4690611 0.4732351 -0.4732351 0.3850204 -0.4690611 2 Sb -0.4690611 -0.4732351 0.3850204 -0.3850204 -0.4690611 -0.4732351 0.4732351 -0.3850204 -0.4690611 3 Sb -0.4690611 0.4732351 -0.3850204 0.3850204 -0.4690611 -0.4732351 -0.4732351 -0.3850204 -0.4690611 4 Sb -0.4690611 0.4732351 0.3850204 0.3850204 -0.4690611 0.4732351 0.4732351 0.3850204 -0.4690611 5 Sb -0.4690611 -0.4732351 -0.3850204 -0.3850204 -0.4690611 0.4732351 -0.4732351 0.3850204 -0.4690611 6 Sb -0.4690611 -0.4732351 0.3850204 -0.3850204 -0.4690611 -0.4732351 0.4732351 -0.3850204 -0.4690611 7 Sb -0.4690611 0.4732351 -0.3850204 0.3850204 -0.4690611 -0.4732351 -0.4732351 -0.3850204 -0.4690611 8 Sb -0.4690611 0.4732351 0.3850204 0.3850204 -0.4690611 0.4732351 0.4732351 0.3850204 -0.4690611 9 Sb -1.0583685 0.9628832 -0.6750310 0.6750310 -1.0583685 -0.9628832 -0.9628832 -0.6750310 -1.0583685 10 Sb -1.0583685 -0.9628832 -0.6750310 -0.6750310 -1.0583685 0.9628832 -0.9628832 0.6750310 -1.0583685 11 Sb -1.0583685 -0.9628832 0.6750310 -0.6750310 -1.0583685 -0.9628832 0.9628832 -0.6750310 -1.0583685 12 Sb -1.0583685 0.9628832 0.6750310 0.6750310 -1.0583685 0.9628832 0.9628832 0.6750310 -1.0583685 13 Sb -1.0583685 0.9628832 -0.6750310 0.6750310 -1.0583685 -0.9628832 -0.9628832 -0.6750310 -1.0583685 14 Sb -1.0583685 -0.9628832 -0.6750310 -0.6750310 -1.0583685 0.9628832 -0.9628832 0.6750310 -1.0583685 15 Sb -1.0583685 -0.9628832 0.6750310 -0.6750310 -1.0583685 -0.9628832 0.9628832 -0.6750310 -1.0583685 16 Sb -1.0583685 0.9628832 0.6750310 0.6750310 -1.0583685 0.9628832 0.9628832 0.6750310 -1.0583685 17 I -2.2059135 0.5438257 -0.1609419 0.4616236 -2.5994488 -0.8355346 0.0360057 -0.6510193 -2.4611765 18 I -2.4611765 0.0360057 -0.6510193 -0.1609419 -2.2059135 0.5438257 -0.8355346 0.4616236 -2.5994488 19 I -2.5994488 -0.8355346 0.4616236 -0.6510193 -2.4611765 0.0360057 0.5438257 -0.1609419 -2.2059135 20 I -2.5994488 -0.8355346 -0.4616236 -0.6510193 -2.4611765 -0.0360057 -0.5438257 0.1609419 -2.2059135 21 I -2.4611765 -0.0360057 0.6510193 0.1609419 -2.2059135 0.5438257 0.8355346 0.4616236 -2.5994488 22 I -2.5994488 0.8355346 0.4616236 0.6510193 -2.4611765 -0.0360057 0.5438257 0.1609419 -2.2059135 23 I -2.4611765 0.0360057 0.6510193 -0.1609419 -2.2059135 -0.5438257 0.8355346 -0.4616236 -2.5994488 24 I -2.4611765 -0.0360057 -0.6510193 0.1609419 -2.2059135 -0.5438257 -0.8355346 -0.4616236 -2.5994488 25 I -2.5994488 0.8355346 -0.4616236 0.6510193 -2.4611765 0.0360057 -0.5438257 -0.1609419 -2.2059135 26 I -2.2059135 -0.5438257 0.1609419 -0.4616236 -2.5994488 -0.8355346 -0.0360057 -0.6510193 -2.4611765 27 I -2.2059135 -0.5438257 -0.1609419 -0.4616236 -2.5994488 0.8355346 0.0360057 0.6510193 -2.4611765 28 I -2.2059135 0.5438257 0.1609419 0.4616236 -2.5994488 0.8355346 -0.0360057 0.6510193 -2.4611765 29 I -2.2059135 0.5438257 -0.1609419 0.4616236 -2.5994488 -0.8355346 0.0360057 -0.6510193 -2.4611765 30 I -2.4611765 0.0360057 -0.6510193 -0.1609419 -2.2059135 0.5438257 -0.8355346 0.4616236 -2.5994488 31 I -2.5994488 -0.8355346 0.4616236 -0.6510193 -2.4611765 0.0360057 0.5438257 -0.1609419 -2.2059135 32 I -2.5994488 -0.8355346 -0.4616236 -0.6510193 -2.4611765 -0.0360057 -0.5438257 0.1609419 -2.2059135 33 I -2.4611765 -0.0360057 0.6510193 0.1609419 -2.2059135 0.5438257 0.8355346 0.4616236 -2.5994488 34 I -2.5994488 0.8355346 0.4616236 0.6510193 -2.4611765 -0.0360057 0.5438257 0.1609419 -2.2059135 35 I -2.4611765 0.0360057 0.6510193 -0.1609419 -2.2059135 -0.5438257 0.8355346 -0.4616236 -2.5994488 36 I -2.4611765 -0.0360057 -0.6510193 0.1609419 -2.2059135 -0.5438257 -0.8355346 -0.4616236 -2.5994488 37 I -2.5994488 0.8355346 -0.4616236 0.6510193 -2.4611765 0.0360057 -0.5438257 -0.1609419 -2.2059135 38 I -2.2059135 -0.5438257 0.1609419 -0.4616236 -2.5994488 -0.8355346 -0.0360057 -0.6510193 -2.4611765 39 I -2.2059135 -0.5438257 -0.1609419 -0.4616236 -2.5994488 0.8355346 0.0360057 0.6510193 -2.4611765 40 I -2.2059135 0.5438257 0.1609419 0.4616236 -2.5994488 0.8355346 -0.0360057 0.6510193 -2.4611765 41 Hg 1.6394199 -0.8289908 0.0972999 -1.0384337 1.8168598 -1.2758611 -0.0596342 -0.4616974 2.8629453 42 Hg 2.8629453 -0.0596342 -0.4616974 0.0972999 1.6394199 -0.8289908 -1.2758611 -1.0384337 1.8168598 43 Hg 1.8168598 -1.2758611 -1.0384337 -0.4616974 2.8629453 -0.0596342 -0.8289908 0.0972999 1.6394199 44 Hg 1.8168598 -1.2758611 1.0384337 -0.4616974 2.8629453 0.0596342 0.8289908 -0.0972999 1.6394199 45 Hg 2.8629453 0.0596342 0.4616974 -0.0972999 1.6394199 -0.8289908 1.2758611 -1.0384337 1.8168598 46 Hg 1.8168598 1.2758611 -1.0384337 0.4616974 2.8629453 0.0596342 -0.8289908 -0.0972999 1.6394199 47 Hg 2.8629453 -0.0596342 0.4616974 0.0972999 1.6394199 0.8289908 1.2758611 1.0384337 1.8168598 48 Hg 2.8629453 0.0596342 -0.4616974 -0.0972999 1.6394199 0.8289908 -1.2758611 1.0384337 1.8168598 49 Hg 1.8168598 1.2758611 1.0384337 0.4616974 2.8629453 -0.0596342 0.8289908 0.0972999 1.6394199 50 Hg 1.6394199 0.8289908 -0.0972999 1.0384337 1.8168598 -1.2758611 0.0596342 -0.4616974 2.8629453 51 Hg 1.6394199 0.8289908 0.0972999 1.0384337 1.8168598 1.2758611 -0.0596342 0.4616974 2.8629453 52 Hg 1.6394199 -0.8289908 -0.0972999 -1.0384337 1.8168598 1.2758611 0.0596342 0.4616974 2.8629453 53 Hg 1.6394199 -0.8289908 0.0972999 -1.0384337 1.8168598 -1.2758611 -0.0596342 -0.4616974 2.8629453 54 Hg 2.8629453 -0.0596342 -0.4616974 0.0972999 1.6394199 -0.8289908 -1.2758611 -1.0384337 1.8168598 55 Hg 1.8168598 -1.2758611 -1.0384337 -0.4616974 2.8629453 -0.0596342 -0.8289908 0.0972999 1.6394199 56 Hg 1.8168598 -1.2758611 1.0384337 -0.4616974 2.8629453 0.0596342 0.8289908 -0.0972999 1.6394199 57 Hg 2.8629453 0.0596342 0.4616974 -0.0972999 1.6394199 -0.8289908 1.2758611 -1.0384337 1.8168598 58 Hg 1.8168598 1.2758611 -1.0384337 0.4616974 2.8629453 0.0596342 -0.8289908 -0.0972999 1.6394199 59 Hg 2.8629453 -0.0596342 0.4616974 0.0972999 1.6394199 0.8289908 1.2758611 1.0384337 1.8168598 60 Hg 2.8629453 0.0596342 -0.4616974 -0.0972999 1.6394199 0.8289908 -1.2758611 1.0384337 1.8168598 61 Hg 1.8168598 1.2758611 1.0384337 0.4616974 2.8629453 -0.0596342 0.8289908 0.0972999 1.6394199 62 Hg 1.6394199 0.8289908 -0.0972999 1.0384337 1.8168598 -1.2758611 0.0596342 -0.4616974 2.8629453 63 Hg 1.6394199 0.8289908 0.0972999 1.0384337 1.8168598 1.2758611 -0.0596342 0.4616974 2.8629453 64 Hg 1.6394199 -0.8289908 -0.0972999 -1.0384337 1.8168598 1.2758611 0.0596342 0.4616974 2.8629453 65 Hg 2.4747434 0.2428179 -0.1437232 -0.1437232 2.4747434 -0.2428179 0.2428179 0.1437232 2.4747434 66 Hg 2.4747434 0.2428179 0.1437232 -0.1437232 2.4747434 0.2428179 -0.2428179 -0.1437232 2.4747434 67 Hg 2.4747434 -0.2428179 -0.1437232 0.1437232 2.4747434 0.2428179 0.2428179 -0.1437232 2.4747434 68 Hg 2.4747434 -0.2428179 0.1437232 0.1437232 2.4747434 -0.2428179 -0.2428179 0.1437232 2.4747434 69 Hg 2.4747434 0.2428179 -0.1437232 -0.1437232 2.4747434 -0.2428179 0.2428179 0.1437232 2.4747434 70 Hg 2.4747434 0.2428179 0.1437232 -0.1437232 2.4747434 0.2428179 -0.2428179 -0.1437232 2.4747434 71 Hg 2.4747434 -0.2428179 -0.1437232 0.1437232 2.4747434 0.2428179 0.2428179 -0.1437232 2.4747434 72 Hg 2.4747434 -0.2428179 0.1437232 0.1437232 2.4747434 -0.2428179 -0.2428179 0.1437232 2.4747434 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:49:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:49:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.552116560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.552116560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.552116560000000 Atomic positions (fractional): 1 Sb 0.89270622337353 0.10729377662647 0.60729377662647 121.760 2 Sb 0.60729377662647 0.89270622337353 0.10729377662647 121.760 3 Sb 0.10729377662647 0.60729377662647 0.89270622337353 121.760 4 Sb 0.39270622337353 0.39270622337353 0.39270622337353 121.760 5 Sb 0.10729377662647 0.89270622337353 0.39270622337353 121.760 6 Sb 0.39270622337353 0.10729377662647 0.89270622337353 121.760 7 Sb 0.89270622337353 0.39270622337353 0.10729377662647 121.760 8 Sb 0.60729377662647 0.60729377662647 0.60729377662647 121.760 9 Sb 0.55924086740403 0.05924086740403 0.44075913259597 121.760 10 Sb 0.44075913259597 0.55924086740403 0.05924086740403 121.760 11 Sb 0.05924086740403 0.44075913259597 0.55924086740403 121.760 12 Sb 0.94075913259597 0.94075913259597 0.94075913259597 121.760 13 Sb 0.44075913259597 0.94075913259597 0.55924086740403 121.760 14 Sb 0.55924086740403 0.44075913259597 0.94075913259597 121.760 15 Sb 0.94075913259597 0.55924086740403 0.44075913259597 121.760 16 Sb 0.05924086740403 0.05924086740403 0.05924086740403 121.760 17 I 0.23054858566277 0.18404084825152 0.56767667044559 126.904 18 I 0.56767667044559 0.23054858566277 0.18404084825152 126.904 19 I 0.18404084825152 0.56767667044559 0.23054858566277 126.904 20 I 0.31595915174848 0.43232332955441 0.73054858566277 126.904 21 I 0.06767667044559 0.26945141433723 0.81595915174848 126.904 22 I 0.81595915174848 0.06767667044559 0.26945141433723 126.904 23 I 0.93232332955441 0.76945141433723 0.68404084825152 126.904 24 I 0.43232332955441 0.73054858566277 0.31595915174848 126.904 25 I 0.68404084825152 0.93232332955441 0.76945141433723 126.904 26 I 0.73054858566277 0.31595915174848 0.43232332955441 126.904 27 I 0.76945141433723 0.68404084825152 0.93232332955441 126.904 28 I 0.26945141433723 0.81595915174848 0.06767667044559 126.904 29 I 0.76945141433723 0.81595915174848 0.43232332955441 126.904 30 I 0.43232332955441 0.76945141433723 0.81595915174848 126.904 31 I 0.81595915174848 0.43232332955441 0.76945141433723 126.904 32 I 0.68404084825152 0.56767667044559 0.26945141433723 126.904 33 I 0.93232332955441 0.73054858566277 0.18404084825152 126.904 34 I 0.18404084825152 0.93232332955441 0.73054858566277 126.904 35 I 0.06767667044559 0.23054858566277 0.31595915174848 126.904 36 I 0.56767667044559 0.26945141433723 0.68404084825152 126.904 37 I 0.31595915174848 0.06767667044559 0.23054858566277 126.904 38 I 0.26945141433723 0.68404084825152 0.56767667044559 126.904 39 I 0.23054858566277 0.31595915174848 0.06767667044559 126.904 40 I 0.73054858566277 0.18404084825152 0.93232332955441 126.904 41 Hg 0.02875640688509 0.00747755197243 0.25022246332270 200.590 42 Hg 0.25022246332270 0.02875640688509 0.00747755197243 200.590 43 Hg 0.00747755197243 0.25022246332270 0.02875640688509 200.590 44 Hg 0.49252244802757 0.74977753667730 0.52875640688509 200.590 45 Hg 0.75022246332270 0.47124359311491 0.99252244802757 200.590 46 Hg 0.99252244802757 0.75022246332270 0.47124359311491 200.590 47 Hg 0.24977753667730 0.97124359311491 0.50747755197243 200.590 48 Hg 0.74977753667730 0.52875640688509 0.49252244802757 200.590 49 Hg 0.50747755197243 0.24977753667730 0.97124359311491 200.590 50 Hg 0.52875640688509 0.49252244802757 0.74977753667730 200.590 51 Hg 0.97124359311491 0.50747755197243 0.24977753667730 200.590 52 Hg 0.47124359311491 0.99252244802757 0.75022246332270 200.590 53 Hg 0.97124359311491 0.99252244802757 0.74977753667730 200.590 54 Hg 0.74977753667730 0.97124359311491 0.99252244802757 200.590 55 Hg 0.99252244802757 0.74977753667730 0.97124359311491 200.590 56 Hg 0.50747755197243 0.25022246332270 0.47124359311491 200.590 57 Hg 0.24977753667730 0.52875640688509 0.00747755197243 200.590 58 Hg 0.00747755197243 0.24977753667730 0.52875640688509 200.590 59 Hg 0.75022246332270 0.02875640688509 0.49252244802757 200.590 60 Hg 0.25022246332270 0.47124359311491 0.50747755197243 200.590 61 Hg 0.49252244802757 0.75022246332270 0.02875640688509 200.590 62 Hg 0.47124359311491 0.50747755197243 0.25022246332270 200.590 63 Hg 0.02875640688509 0.49252244802757 0.75022246332270 200.590 64 Hg 0.52875640688509 0.00747755197243 0.24977753667730 200.590 65 Hg 0.77787844336541 0.22212155663459 0.72212155663459 200.590 66 Hg 0.72212155663459 0.77787844336541 0.22212155663459 200.590 67 Hg 0.22212155663459 0.72212155663459 0.77787844336541 200.590 68 Hg 0.27787844336541 0.27787844336541 0.27787844336541 200.590 69 Hg 0.22212155663459 0.77787844336541 0.27787844336541 200.590 70 Hg 0.27787844336541 0.22212155663459 0.77787844336541 200.590 71 Hg 0.77787844336541 0.27787844336541 0.22212155663459 200.590 72 Hg 0.72212155663459 0.72212155663459 0.72212155663459 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.552116560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.552116560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.552116560000000 Atomic positions (fractional): 1 Sb 0.89270622337353 0.10729377662647 0.60729377662647 121.760 > 1 2 Sb 0.60729377662647 0.89270622337353 0.10729377662647 121.760 > 2 3 Sb 0.10729377662647 0.60729377662647 0.89270622337353 121.760 > 3 4 Sb 0.39270622337353 0.39270622337353 0.39270622337353 121.760 > 4 5 Sb 0.10729377662647 0.89270622337353 0.39270622337353 121.760 > 5 6 Sb 0.39270622337353 0.10729377662647 0.89270622337353 121.760 > 6 7 Sb 0.89270622337353 0.39270622337353 0.10729377662647 121.760 > 7 8 Sb 0.60729377662647 0.60729377662647 0.60729377662647 121.760 > 8 9 Sb 0.55924086740403 0.05924086740403 0.44075913259597 121.760 > 9 10 Sb 0.44075913259597 0.55924086740403 0.05924086740403 121.760 > 10 11 Sb 0.05924086740403 0.44075913259597 0.55924086740403 121.760 > 11 12 Sb 0.94075913259597 0.94075913259597 0.94075913259597 121.760 > 12 13 Sb 0.44075913259597 0.94075913259597 0.55924086740403 121.760 > 13 14 Sb 0.55924086740403 0.44075913259597 0.94075913259597 121.760 > 14 15 Sb 0.94075913259597 0.55924086740403 0.44075913259597 121.760 > 15 16 Sb 0.05924086740403 0.05924086740403 0.05924086740403 121.760 > 16 17 I 0.23054858566277 0.18404084825152 0.56767667044559 126.904 > 17 18 I 0.56767667044559 0.23054858566277 0.18404084825152 126.904 > 18 19 I 0.18404084825152 0.56767667044559 0.23054858566277 126.904 > 19 20 I 0.31595915174848 0.43232332955441 0.73054858566277 126.904 > 20 21 I 0.06767667044559 0.26945141433723 0.81595915174848 126.904 > 21 22 I 0.81595915174848 0.06767667044559 0.26945141433723 126.904 > 22 23 I 0.93232332955441 0.76945141433723 0.68404084825152 126.904 > 23 24 I 0.43232332955441 0.73054858566277 0.31595915174848 126.904 > 24 25 I 0.68404084825152 0.93232332955441 0.76945141433723 126.904 > 25 26 I 0.73054858566277 0.31595915174848 0.43232332955441 126.904 > 26 27 I 0.76945141433723 0.68404084825152 0.93232332955441 126.904 > 27 28 I 0.26945141433723 0.81595915174848 0.06767667044559 126.904 > 28 29 I 0.76945141433723 0.81595915174848 0.43232332955441 126.904 > 29 30 I 0.43232332955441 0.76945141433723 0.81595915174848 126.904 > 30 31 I 0.81595915174848 0.43232332955441 0.76945141433723 126.904 > 31 32 I 0.68404084825152 0.56767667044559 0.26945141433723 126.904 > 32 33 I 0.93232332955441 0.73054858566277 0.18404084825152 126.904 > 33 34 I 0.18404084825152 0.93232332955441 0.73054858566277 126.904 > 34 35 I 0.06767667044559 0.23054858566277 0.31595915174848 126.904 > 35 36 I 0.56767667044559 0.26945141433723 0.68404084825152 126.904 > 36 37 I 0.31595915174848 0.06767667044559 0.23054858566277 126.904 > 37 38 I 0.26945141433723 0.68404084825152 0.56767667044559 126.904 > 38 39 I 0.23054858566277 0.31595915174848 0.06767667044559 126.904 > 39 40 I 0.73054858566277 0.18404084825152 0.93232332955441 126.904 > 40 41 Hg 0.02875640688509 0.00747755197243 0.25022246332270 200.590 > 41 42 Hg 0.25022246332270 0.02875640688509 0.00747755197243 200.590 > 42 43 Hg 0.00747755197243 0.25022246332270 0.02875640688509 200.590 > 43 44 Hg 0.49252244802757 0.74977753667730 0.52875640688509 200.590 > 44 45 Hg 0.75022246332270 0.47124359311491 0.99252244802757 200.590 > 45 46 Hg 0.99252244802757 0.75022246332270 0.47124359311491 200.590 > 46 47 Hg 0.24977753667730 0.97124359311491 0.50747755197243 200.590 > 47 48 Hg 0.74977753667730 0.52875640688509 0.49252244802757 200.590 > 48 49 Hg 0.50747755197243 0.24977753667730 0.97124359311491 200.590 > 49 50 Hg 0.52875640688509 0.49252244802757 0.74977753667730 200.590 > 50 51 Hg 0.97124359311491 0.50747755197243 0.24977753667730 200.590 > 51 52 Hg 0.47124359311491 0.99252244802757 0.75022246332270 200.590 > 52 53 Hg 0.97124359311491 0.99252244802757 0.74977753667730 200.590 > 53 54 Hg 0.74977753667730 0.97124359311491 0.99252244802757 200.590 > 54 55 Hg 0.99252244802757 0.74977753667730 0.97124359311491 200.590 > 55 56 Hg 0.50747755197243 0.25022246332270 0.47124359311491 200.590 > 56 57 Hg 0.24977753667730 0.52875640688509 0.00747755197243 200.590 > 57 58 Hg 0.00747755197243 0.24977753667730 0.52875640688509 200.590 > 58 59 Hg 0.75022246332270 0.02875640688509 0.49252244802757 200.590 > 59 60 Hg 0.25022246332270 0.47124359311491 0.50747755197243 200.590 > 60 61 Hg 0.49252244802757 0.75022246332270 0.02875640688509 200.590 > 61 62 Hg 0.47124359311491 0.50747755197243 0.25022246332270 200.590 > 62 63 Hg 0.02875640688509 0.49252244802757 0.75022246332270 200.590 > 63 64 Hg 0.52875640688509 0.00747755197243 0.24977753667730 200.590 > 64 65 Hg 0.77787844336541 0.22212155663459 0.72212155663459 200.590 > 65 66 Hg 0.72212155663459 0.77787844336541 0.22212155663459 200.590 > 66 67 Hg 0.22212155663459 0.72212155663459 0.77787844336541 200.590 > 67 68 Hg 0.27787844336541 0.27787844336541 0.27787844336541 200.590 > 68 69 Hg 0.22212155663459 0.77787844336541 0.27787844336541 200.590 > 69 70 Hg 0.27787844336541 0.22212155663459 0.77787844336541 200.590 > 70 71 Hg 0.77787844336541 0.27787844336541 0.22212155663459 200.590 > 71 72 Hg 0.72212155663459 0.72212155663459 0.72212155663459 200.590 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 15.7700653 0.0000000 0.0000000 0.0000000 15.7700653 0.0000000 0.0000000 0.0000000 15.7700653 -------------------------- Born effective charges -------------------------- 1 Sb -0.4690611 -0.4732351 -0.3850204 -0.3850204 -0.4690611 0.4732351 -0.4732351 0.3850204 -0.4690611 2 Sb -0.4690611 -0.4732351 0.3850204 -0.3850204 -0.4690611 -0.4732351 0.4732351 -0.3850204 -0.4690611 3 Sb -0.4690611 0.4732351 -0.3850204 0.3850204 -0.4690611 -0.4732351 -0.4732351 -0.3850204 -0.4690611 4 Sb -0.4690611 0.4732351 0.3850204 0.3850204 -0.4690611 0.4732351 0.4732351 0.3850204 -0.4690611 5 Sb -0.4690611 -0.4732351 -0.3850204 -0.3850204 -0.4690611 0.4732351 -0.4732351 0.3850204 -0.4690611 6 Sb -0.4690611 -0.4732351 0.3850204 -0.3850204 -0.4690611 -0.4732351 0.4732351 -0.3850204 -0.4690611 7 Sb -0.4690611 0.4732351 -0.3850204 0.3850204 -0.4690611 -0.4732351 -0.4732351 -0.3850204 -0.4690611 8 Sb -0.4690611 0.4732351 0.3850204 0.3850204 -0.4690611 0.4732351 0.4732351 0.3850204 -0.4690611 9 Sb -1.0583685 0.9628832 -0.6750310 0.6750310 -1.0583685 -0.9628832 -0.9628832 -0.6750310 -1.0583685 10 Sb -1.0583685 -0.9628832 -0.6750310 -0.6750310 -1.0583685 0.9628832 -0.9628832 0.6750310 -1.0583685 11 Sb -1.0583685 -0.9628832 0.6750310 -0.6750310 -1.0583685 -0.9628832 0.9628832 -0.6750310 -1.0583685 12 Sb -1.0583685 0.9628832 0.6750310 0.6750310 -1.0583685 0.9628832 0.9628832 0.6750310 -1.0583685 13 Sb -1.0583685 0.9628832 -0.6750310 0.6750310 -1.0583685 -0.9628832 -0.9628832 -0.6750310 -1.0583685 14 Sb -1.0583685 -0.9628832 -0.6750310 -0.6750310 -1.0583685 0.9628832 -0.9628832 0.6750310 -1.0583685 15 Sb -1.0583685 -0.9628832 0.6750310 -0.6750310 -1.0583685 -0.9628832 0.9628832 -0.6750310 -1.0583685 16 Sb -1.0583685 0.9628832 0.6750310 0.6750310 -1.0583685 0.9628832 0.9628832 0.6750310 -1.0583685 17 I -2.2059135 0.5438257 -0.1609419 0.4616236 -2.5994488 -0.8355346 0.0360057 -0.6510193 -2.4611765 18 I -2.4611765 0.0360057 -0.6510193 -0.1609419 -2.2059135 0.5438257 -0.8355346 0.4616236 -2.5994488 19 I -2.5994488 -0.8355346 0.4616236 -0.6510193 -2.4611765 0.0360057 0.5438257 -0.1609419 -2.2059135 20 I -2.5994488 -0.8355346 -0.4616236 -0.6510193 -2.4611765 -0.0360057 -0.5438257 0.1609419 -2.2059135 21 I -2.4611765 -0.0360057 0.6510193 0.1609419 -2.2059135 0.5438257 0.8355346 0.4616236 -2.5994488 22 I -2.5994488 0.8355346 0.4616236 0.6510193 -2.4611765 -0.0360057 0.5438257 0.1609419 -2.2059135 23 I -2.4611765 0.0360057 0.6510193 -0.1609419 -2.2059135 -0.5438257 0.8355346 -0.4616236 -2.5994488 24 I -2.4611765 -0.0360057 -0.6510193 0.1609419 -2.2059135 -0.5438257 -0.8355346 -0.4616236 -2.5994488 25 I -2.5994488 0.8355346 -0.4616236 0.6510193 -2.4611765 0.0360057 -0.5438257 -0.1609419 -2.2059135 26 I -2.2059135 -0.5438257 0.1609419 -0.4616236 -2.5994488 -0.8355346 -0.0360057 -0.6510193 -2.4611765 27 I -2.2059135 -0.5438257 -0.1609419 -0.4616236 -2.5994488 0.8355346 0.0360057 0.6510193 -2.4611765 28 I -2.2059135 0.5438257 0.1609419 0.4616236 -2.5994488 0.8355346 -0.0360057 0.6510193 -2.4611765 29 I -2.2059135 0.5438257 -0.1609419 0.4616236 -2.5994488 -0.8355346 0.0360057 -0.6510193 -2.4611765 30 I -2.4611765 0.0360057 -0.6510193 -0.1609419 -2.2059135 0.5438257 -0.8355346 0.4616236 -2.5994488 31 I -2.5994488 -0.8355346 0.4616236 -0.6510193 -2.4611765 0.0360057 0.5438257 -0.1609419 -2.2059135 32 I -2.5994488 -0.8355346 -0.4616236 -0.6510193 -2.4611765 -0.0360057 -0.5438257 0.1609419 -2.2059135 33 I -2.4611765 -0.0360057 0.6510193 0.1609419 -2.2059135 0.5438257 0.8355346 0.4616236 -2.5994488 34 I -2.5994488 0.8355346 0.4616236 0.6510193 -2.4611765 -0.0360057 0.5438257 0.1609419 -2.2059135 35 I -2.4611765 0.0360057 0.6510193 -0.1609419 -2.2059135 -0.5438257 0.8355346 -0.4616236 -2.5994488 36 I -2.4611765 -0.0360057 -0.6510193 0.1609419 -2.2059135 -0.5438257 -0.8355346 -0.4616236 -2.5994488 37 I -2.5994488 0.8355346 -0.4616236 0.6510193 -2.4611765 0.0360057 -0.5438257 -0.1609419 -2.2059135 38 I -2.2059135 -0.5438257 0.1609419 -0.4616236 -2.5994488 -0.8355346 -0.0360057 -0.6510193 -2.4611765 39 I -2.2059135 -0.5438257 -0.1609419 -0.4616236 -2.5994488 0.8355346 0.0360057 0.6510193 -2.4611765 40 I -2.2059135 0.5438257 0.1609419 0.4616236 -2.5994488 0.8355346 -0.0360057 0.6510193 -2.4611765 41 Hg 1.6394199 -0.8289908 0.0972999 -1.0384337 1.8168598 -1.2758611 -0.0596342 -0.4616974 2.8629453 42 Hg 2.8629453 -0.0596342 -0.4616974 0.0972999 1.6394199 -0.8289908 -1.2758611 -1.0384337 1.8168598 43 Hg 1.8168598 -1.2758611 -1.0384337 -0.4616974 2.8629453 -0.0596342 -0.8289908 0.0972999 1.6394199 44 Hg 1.8168598 -1.2758611 1.0384337 -0.4616974 2.8629453 0.0596342 0.8289908 -0.0972999 1.6394199 45 Hg 2.8629453 0.0596342 0.4616974 -0.0972999 1.6394199 -0.8289908 1.2758611 -1.0384337 1.8168598 46 Hg 1.8168598 1.2758611 -1.0384337 0.4616974 2.8629453 0.0596342 -0.8289908 -0.0972999 1.6394199 47 Hg 2.8629453 -0.0596342 0.4616974 0.0972999 1.6394199 0.8289908 1.2758611 1.0384337 1.8168598 48 Hg 2.8629453 0.0596342 -0.4616974 -0.0972999 1.6394199 0.8289908 -1.2758611 1.0384337 1.8168598 49 Hg 1.8168598 1.2758611 1.0384337 0.4616974 2.8629453 -0.0596342 0.8289908 0.0972999 1.6394199 50 Hg 1.6394199 0.8289908 -0.0972999 1.0384337 1.8168598 -1.2758611 0.0596342 -0.4616974 2.8629453 51 Hg 1.6394199 0.8289908 0.0972999 1.0384337 1.8168598 1.2758611 -0.0596342 0.4616974 2.8629453 52 Hg 1.6394199 -0.8289908 -0.0972999 -1.0384337 1.8168598 1.2758611 0.0596342 0.4616974 2.8629453 53 Hg 1.6394199 -0.8289908 0.0972999 -1.0384337 1.8168598 -1.2758611 -0.0596342 -0.4616974 2.8629453 54 Hg 2.8629453 -0.0596342 -0.4616974 0.0972999 1.6394199 -0.8289908 -1.2758611 -1.0384337 1.8168598 55 Hg 1.8168598 -1.2758611 -1.0384337 -0.4616974 2.8629453 -0.0596342 -0.8289908 0.0972999 1.6394199 56 Hg 1.8168598 -1.2758611 1.0384337 -0.4616974 2.8629453 0.0596342 0.8289908 -0.0972999 1.6394199 57 Hg 2.8629453 0.0596342 0.4616974 -0.0972999 1.6394199 -0.8289908 1.2758611 -1.0384337 1.8168598 58 Hg 1.8168598 1.2758611 -1.0384337 0.4616974 2.8629453 0.0596342 -0.8289908 -0.0972999 1.6394199 59 Hg 2.8629453 -0.0596342 0.4616974 0.0972999 1.6394199 0.8289908 1.2758611 1.0384337 1.8168598 60 Hg 2.8629453 0.0596342 -0.4616974 -0.0972999 1.6394199 0.8289908 -1.2758611 1.0384337 1.8168598 61 Hg 1.8168598 1.2758611 1.0384337 0.4616974 2.8629453 -0.0596342 0.8289908 0.0972999 1.6394199 62 Hg 1.6394199 0.8289908 -0.0972999 1.0384337 1.8168598 -1.2758611 0.0596342 -0.4616974 2.8629453 63 Hg 1.6394199 0.8289908 0.0972999 1.0384337 1.8168598 1.2758611 -0.0596342 0.4616974 2.8629453 64 Hg 1.6394199 -0.8289908 -0.0972999 -1.0384337 1.8168598 1.2758611 0.0596342 0.4616974 2.8629453 65 Hg 2.4747434 0.2428179 -0.1437232 -0.1437232 2.4747434 -0.2428179 0.2428179 0.1437232 2.4747434 66 Hg 2.4747434 0.2428179 0.1437232 -0.1437232 2.4747434 0.2428179 -0.2428179 -0.1437232 2.4747434 67 Hg 2.4747434 -0.2428179 -0.1437232 0.1437232 2.4747434 0.2428179 0.2428179 -0.1437232 2.4747434 68 Hg 2.4747434 -0.2428179 0.1437232 0.1437232 2.4747434 -0.2428179 -0.2428179 0.1437232 2.4747434 69 Hg 2.4747434 0.2428179 -0.1437232 -0.1437232 2.4747434 -0.2428179 0.2428179 0.1437232 2.4747434 70 Hg 2.4747434 0.2428179 0.1437232 -0.1437232 2.4747434 0.2428179 -0.2428179 -0.1437232 2.4747434 71 Hg 2.4747434 -0.2428179 -0.1437232 0.1437232 2.4747434 0.2428179 0.2428179 -0.1437232 2.4747434 72 Hg 2.4747434 -0.2428179 0.1437232 0.1437232 2.4747434 -0.2428179 -0.2428179 0.1437232 2.4747434 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.31, Number of G-points: 305, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.410 ( 0.000 0.000 0.000) 0.000 0.410 ( 0.000 0.000 0.000) 0.000 0.410 ( 0.000 0.000 0.000) 0.000 0.440 ( 0.000 0.000 0.000) 0.000 0.440 ( 0.000 0.000 0.000) 0.000 0.440 ( 0.000 0.000 0.000) 0.000 0.466 ( 0.000 0.000 0.000) 0.000 0.466 ( 0.000 0.000 0.000) 0.000 0.538 ( 0.000 0.000 0.000) 0.000 0.538 ( 0.000 0.000 0.000) 0.000 0.538 ( 0.000 0.000 0.000) 0.000 0.549 ( 0.000 0.000 0.000) 0.000 0.549 ( 0.000 0.000 0.000) 0.000 0.576 ( 0.000 0.000 0.000) 0.000 0.576 ( 0.000 0.000 0.000) 0.000 0.576 ( 0.000 0.000 0.000) 0.000 0.596 ( 0.000 0.000 0.000) 0.000 0.607 ( 0.000 0.000 0.000) 0.000 0.607 ( 0.000 0.000 0.000) 0.000 0.607 ( 0.000 0.000 0.000) 0.000 0.649 ( 0.000 0.000 0.000) 0.000 0.649 ( 0.000 0.000 0.000) 0.000 0.649 ( 0.000 0.000 0.000) 0.000 0.665 ( 0.000 0.000 0.000) 0.000 0.671 ( 0.000 0.000 0.000) 0.000 0.671 ( 0.000 0.000 0.000) 0.000 0.681 ( 0.000 0.000 0.000) 0.000 0.681 ( 0.000 0.000 0.000) 0.000 0.681 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.727 ( 0.000 0.000 0.000) 0.000 0.727 ( 0.000 0.000 0.000) 0.000 0.727 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.842 ( 0.000 0.000 0.000) 0.000 0.842 ( 0.000 0.000 0.000) 0.000 0.842 ( 0.000 0.000 0.000) 0.000 0.845 ( 0.000 0.000 0.000) 0.000 0.845 ( 0.000 0.000 0.000) 0.000 0.845 ( 0.000 0.000 0.000) 0.000 0.860 ( 0.000 0.000 0.000) 0.000 0.888 ( 0.000 0.000 0.000) 0.000 0.888 ( 0.000 0.000 0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 0.921 ( 0.000 0.000 0.000) 0.000 0.921 ( 0.000 0.000 0.000) 0.000 0.921 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 0.990 ( 0.000 0.000 0.000) 0.000 0.990 ( 0.000 0.000 0.000) 0.000 0.990 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.298 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.246 ( 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 2.347 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.585 ( 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 2.681 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 4.597 ( 0.000 0.000 0.000) 0.000 4.597 ( 0.000 0.000 0.000) 0.000 4.597 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.791 ( 0.000 0.000 0.000) 0.000 4.791 ( 0.000 0.000 0.000) 0.000 4.791 ( 0.000 0.000 0.000) 0.000 4.801 ( 0.000 0.000 0.000) 0.000 4.801 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.853 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 0.000) 0.000 5.426 ( 0.000 0.000 0.000) 0.000 5.426 ( 0.000 0.000 0.000) 0.000 5.426 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.657 ( 0.000 0.000 0.000) 0.000 5.657 ( 0.000 0.000 0.000) 0.000 5.657 ( 0.000 0.000 0.000) 0.000 5.660 ( 0.000 0.000 0.000) 0.000 5.660 ( 0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.165 ( 7.201 0.000 0.000) 7.201 0.177 ( 8.213 0.000 0.000) 8.213 0.276 ( -7.614 0.000 0.000) 7.614 0.341 ( -4.848 0.000 0.000) 4.848 0.363 ( -4.217 0.000 0.000) 4.217 0.368 ( -5.058 0.000 0.000) 5.058 0.373 ( 13.397 0.000 0.000) 13.397 0.381 ( -9.655 0.000 0.000) 9.655 0.431 ( -0.297 0.000 0.000) 0.297 0.464 ( -1.002 0.000 0.000) 1.002 0.479 ( -1.740 0.000 0.000) 1.740 0.482 ( -2.841 0.000 0.000) 2.841 0.492 ( 1.199 0.000 0.000) 1.199 0.516 ( -3.921 0.000 0.000) 3.921 0.520 ( 2.720 0.000 0.000) 2.720 0.524 ( -3.361 0.000 0.000) 3.361 0.535 ( -3.870 0.000 0.000) 3.870 0.542 ( -8.229 0.000 0.000) 8.229 0.577 ( -0.411 0.000 0.000) 0.411 0.579 ( -0.162 0.000 0.000) 0.162 0.588 ( -3.084 0.000 0.000) 3.084 0.608 ( -0.105 0.000 0.000) 0.105 0.611 ( 0.268 0.000 0.000) 0.268 0.616 ( 1.691 0.000 0.000) 1.691 0.640 ( -1.981 0.000 0.000) 1.981 0.641 ( 1.116 0.000 0.000) 1.116 0.652 ( -0.988 0.000 0.000) 0.988 0.674 ( -2.455 0.000 0.000) 2.455 0.693 ( -0.282 0.000 0.000) 0.282 0.703 ( -0.721 0.000 0.000) 0.721 0.703 ( 2.145 0.000 0.000) 2.145 0.706 ( 1.752 0.000 0.000) 1.752 0.719 ( 3.695 0.000 0.000) 3.695 0.721 ( 1.883 0.000 0.000) 1.883 0.732 ( -0.008 0.000 0.000) 0.008 0.735 ( 0.002 0.000 0.000) 0.002 0.739 ( -1.197 0.000 0.000) 1.197 0.778 ( 0.926 0.000 0.000) 0.926 0.779 ( 4.045 0.000 0.000) 4.045 0.785 ( 0.379 0.000 0.000) 0.379 0.799 ( -1.440 0.000 0.000) 1.440 0.807 ( -2.275 0.000 0.000) 2.275 0.830 ( -0.845 0.000 0.000) 0.845 0.834 ( -0.424 0.000 0.000) 0.424 0.835 ( -2.162 0.000 0.000) 2.162 0.841 ( 0.684 0.000 0.000) 0.684 0.846 ( 0.438 0.000 0.000) 0.438 0.846 ( 2.487 0.000 0.000) 2.487 0.858 ( 0.789 0.000 0.000) 0.789 0.866 ( 1.622 0.000 0.000) 1.622 0.892 ( -0.248 0.000 0.000) 0.248 0.896 ( 0.725 0.000 0.000) 0.725 0.905 ( 2.372 0.000 0.000) 2.372 0.910 ( 1.679 0.000 0.000) 1.679 0.923 ( 0.486 0.000 0.000) 0.486 0.923 ( 1.912 0.000 0.000) 1.912 0.936 ( 2.254 0.000 0.000) 2.254 0.944 ( -0.893 0.000 0.000) 0.893 0.968 ( -0.101 0.000 0.000) 0.101 0.977 ( -1.591 0.000 0.000) 1.591 0.979 ( 4.705 0.000 0.000) 4.705 0.980 ( 1.814 0.000 0.000) 1.814 0.994 ( -0.318 0.000 0.000) 0.318 0.998 ( 2.402 0.000 0.000) 2.402 1.026 ( 0.807 0.000 0.000) 0.807 1.036 ( 1.124 0.000 0.000) 1.124 1.041 ( 3.166 0.000 0.000) 3.166 1.065 ( -0.976 0.000 0.000) 0.976 1.072 ( -0.383 0.000 0.000) 0.383 1.076 ( -0.269 0.000 0.000) 0.269 1.101 ( -2.597 0.000 0.000) 2.597 1.113 ( 2.853 0.000 0.000) 2.853 1.146 ( -0.520 0.000 0.000) 0.520 1.169 ( 0.739 0.000 0.000) 0.739 1.171 ( -0.861 0.000 0.000) 0.861 1.181 ( -1.391 0.000 0.000) 1.391 1.211 ( 1.296 0.000 0.000) 1.296 1.216 ( -1.826 0.000 0.000) 1.826 1.237 ( 1.077 0.000 0.000) 1.077 1.239 ( -0.151 0.000 0.000) 0.151 1.243 ( -0.694 0.000 0.000) 0.694 1.260 ( 0.695 0.000 0.000) 0.695 1.267 ( 0.795 0.000 0.000) 0.795 1.271 ( 1.331 0.000 0.000) 1.331 1.312 ( 2.339 0.000 0.000) 2.339 1.391 ( 1.269 0.000 0.000) 1.269 1.453 ( -2.470 0.000 0.000) 2.470 1.481 ( -1.286 0.000 0.000) 1.286 1.499 ( 1.228 0.000 0.000) 1.228 1.509 ( 0.419 0.000 0.000) 0.419 1.515 ( 0.740 0.000 0.000) 0.740 1.520 ( -0.470 0.000 0.000) 0.470 1.541 ( 0.613 0.000 0.000) 0.613 1.568 ( -5.588 0.000 0.000) 5.588 1.588 ( 0.195 0.000 0.000) 0.195 1.599 ( 0.838 0.000 0.000) 0.838 1.622 ( 0.977 0.000 0.000) 0.977 1.631 ( -1.230 0.000 0.000) 1.230 1.634 ( -1.015 0.000 0.000) 1.015 1.639 ( -0.414 0.000 0.000) 0.414 1.654 ( 0.265 0.000 0.000) 0.265 1.662 ( 2.120 0.000 0.000) 2.120 1.686 ( -1.891 0.000 0.000) 1.891 1.698 ( 0.286 0.000 0.000) 0.286 1.702 ( -1.123 0.000 0.000) 1.123 1.709 ( -0.801 0.000 0.000) 0.801 1.719 ( 1.031 0.000 0.000) 1.031 1.726 ( 0.448 0.000 0.000) 0.448 1.785 ( 4.013 0.000 0.000) 4.013 1.960 ( -6.843 0.000 0.000) 6.843 2.016 ( -3.942 0.000 0.000) 3.942 2.030 ( -6.289 0.000 0.000) 6.289 2.087 ( 2.791 0.000 0.000) 2.791 2.166 ( -0.468 0.000 0.000) 0.468 2.191 ( 1.255 0.000 0.000) 1.255 2.195 ( 0.944 0.000 0.000) 0.944 2.205 ( -0.440 0.000 0.000) 0.440 2.209 ( 0.500 0.000 0.000) 0.500 2.214 ( -0.044 0.000 0.000) 0.044 2.219 ( 0.685 0.000 0.000) 0.685 2.259 ( 0.759 0.000 0.000) 0.759 2.261 ( 1.640 0.000 0.000) 1.640 2.268 ( 0.988 0.000 0.000) 0.988 2.290 ( 1.570 0.000 0.000) 1.570 2.312 ( -1.844 0.000 0.000) 1.844 2.321 ( -1.475 0.000 0.000) 1.475 2.340 ( -1.398 0.000 0.000) 1.398 2.353 ( 0.319 0.000 0.000) 0.319 2.375 ( 1.231 0.000 0.000) 1.231 2.383 ( 1.224 0.000 0.000) 1.224 2.391 ( 2.170 0.000 0.000) 2.170 2.391 ( 2.386 0.000 0.000) 2.386 2.458 ( 0.432 0.000 0.000) 0.432 2.459 ( -2.679 0.000 0.000) 2.679 2.461 ( -0.944 0.000 0.000) 0.944 2.462 ( 0.705 0.000 0.000) 0.705 2.475 ( -1.066 0.000 0.000) 1.066 2.491 ( -3.635 0.000 0.000) 3.635 2.504 ( -2.418 0.000 0.000) 2.418 2.527 ( -3.306 0.000 0.000) 3.306 2.537 ( 4.331 0.000 0.000) 4.331 2.544 ( 0.446 0.000 0.000) 0.446 2.545 ( 0.196 0.000 0.000) 0.196 2.563 ( 2.058 0.000 0.000) 2.058 2.584 ( -1.212 0.000 0.000) 1.212 2.585 ( 1.526 0.000 0.000) 1.526 2.595 ( 1.049 0.000 0.000) 1.049 2.625 ( -0.206 0.000 0.000) 0.206 2.642 ( -1.197 0.000 0.000) 1.197 2.652 ( -3.700 0.000 0.000) 3.700 2.656 ( 1.989 0.000 0.000) 1.989 2.671 ( 0.671 0.000 0.000) 0.671 2.722 ( -0.693 0.000 0.000) 0.693 2.734 ( -0.471 0.000 0.000) 0.471 2.742 ( -1.930 0.000 0.000) 1.930 2.757 ( -0.700 0.000 0.000) 0.700 2.799 ( 1.458 0.000 0.000) 1.458 2.821 ( 4.468 0.000 0.000) 4.468 2.830 ( 8.574 0.000 0.000) 8.574 2.927 ( 0.083 0.000 0.000) 0.083 2.951 ( 0.221 0.000 0.000) 0.221 2.978 ( -2.090 0.000 0.000) 2.090 3.007 ( 2.551 0.000 0.000) 2.551 3.019 ( 2.206 0.000 0.000) 2.206 3.132 ( -2.654 0.000 0.000) 2.654 3.141 ( -3.797 0.000 0.000) 3.797 3.169 ( -1.795 0.000 0.000) 1.795 3.319 ( -8.249 0.000 0.000) 8.249 3.446 ( 3.944 0.000 0.000) 3.944 3.511 ( 9.656 0.000 0.000) 9.656 3.549 ( -0.709 0.000 0.000) 0.709 3.890 ( -7.983 0.000 0.000) 7.983 4.592 ( 0.070 0.000 0.000) 0.070 4.596 ( -0.086 0.000 0.000) 0.086 4.615 ( 1.907 0.000 0.000) 1.907 4.616 ( 2.568 0.000 0.000) 2.568 4.637 ( 3.142 0.000 0.000) 3.142 4.736 ( -2.569 0.000 0.000) 2.569 4.756 ( -2.915 0.000 0.000) 2.915 4.768 ( 0.480 0.000 0.000) 0.480 4.778 ( -1.368 0.000 0.000) 1.368 4.780 ( 1.086 0.000 0.000) 1.086 4.792 ( -0.660 0.000 0.000) 0.660 4.795 ( 0.152 0.000 0.000) 0.152 4.804 ( 0.058 0.000 0.000) 0.058 4.808 ( -0.057 0.000 0.000) 0.057 4.809 ( 0.026 0.000 0.000) 0.026 4.809 ( 0.039 0.000 0.000) 0.039 4.835 ( 2.145 0.000 0.000) 2.145 4.891 ( 3.930 0.000 0.000) 3.930 5.007 ( -6.911 0.000 0.000) 6.911 5.054 ( -4.089 0.000 0.000) 4.089 5.152 ( 3.596 0.000 0.000) 3.596 5.183 ( 1.104 0.000 0.000) 1.104 5.224 ( 2.664 0.000 0.000) 2.664 5.240 ( 2.222 0.000 0.000) 2.222 5.356 ( -3.549 0.000 0.000) 3.549 5.402 ( -2.302 0.000 0.000) 2.302 5.406 ( -0.342 0.000 0.000) 0.342 5.455 ( -0.871 0.000 0.000) 0.871 5.490 ( 1.899 0.000 0.000) 1.899 5.532 ( 4.073 0.000 0.000) 4.073 5.558 ( 0.127 0.000 0.000) 0.127 5.569 ( -0.361 0.000 0.000) 0.361 5.573 ( 1.512 0.000 0.000) 1.512 5.587 ( -2.847 0.000 0.000) 2.847 5.587 ( 1.414 0.000 0.000) 1.414 5.645 ( -1.233 0.000 0.000) 1.233 5.645 ( -1.229 0.000 0.000) 1.229 5.648 ( -1.195 0.000 0.000) 1.195 5.658 ( 0.069 0.000 0.000) 0.069 5.660 ( -0.005 0.000 0.000) 0.005 5.751 ( 1.488 0.000 0.000) 1.488 5.794 ( -0.625 0.000 0.000) 0.625 5.800 ( 0.027 0.000 0.000) 0.027 5.800 ( 0.041 0.000 0.000) 0.041 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( -6.894 0.000 0.000) 6.894 0.203 ( 6.894 0.000 0.000) 6.894 0.242 ( -1.518 0.000 0.000) 1.518 0.242 ( 1.518 0.000 0.000) 1.518 0.322 ( -0.051 0.000 0.000) 0.051 0.322 ( 0.051 0.000 0.000) 0.051 0.345 ( -8.262 0.000 0.000) 8.262 0.345 ( 8.262 0.000 0.000) 8.262 0.437 ( -3.194 0.000 0.000) 3.194 0.437 ( 3.194 0.000 0.000) 3.194 0.468 ( -0.287 0.000 0.000) 0.287 0.468 ( 0.287 0.000 0.000) 0.287 0.471 ( -2.510 0.000 0.000) 2.510 0.471 ( 2.510 0.000 0.000) 2.510 0.521 ( -3.459 0.000 0.000) 3.459 0.521 ( 3.459 0.000 0.000) 3.459 0.537 ( -3.372 0.000 0.000) 3.372 0.537 ( 3.372 0.000 0.000) 3.372 0.549 ( -0.310 0.000 0.000) 0.310 0.549 ( 0.310 0.000 0.000) 0.310 0.599 ( -1.651 0.000 0.000) 1.651 0.599 ( 1.651 0.000 0.000) 1.651 0.615 ( -0.087 0.000 0.000) 0.087 0.615 ( 0.087 0.000 0.000) 0.087 0.640 ( -0.588 0.000 0.000) 0.588 0.640 ( 0.588 0.000 0.000) 0.588 0.665 ( -2.350 0.000 0.000) 2.350 0.665 ( 2.350 0.000 0.000) 2.350 0.692 ( -1.941 0.000 0.000) 1.941 0.692 ( 1.941 0.000 0.000) 1.941 0.697 ( -2.172 0.000 0.000) 2.172 0.697 ( 2.172 0.000 0.000) 2.172 0.734 ( -0.141 0.000 0.000) 0.141 0.734 ( 0.141 0.000 0.000) 0.141 0.755 ( -0.155 0.000 0.000) 0.155 0.755 ( 0.155 0.000 0.000) 0.155 0.756 ( -2.798 0.000 0.000) 2.798 0.756 ( 2.798 0.000 0.000) 2.798 0.781 ( -0.988 0.000 0.000) 0.988 0.781 ( 0.988 0.000 0.000) 0.988 0.802 ( -1.365 0.000 0.000) 1.365 0.802 ( 1.365 0.000 0.000) 1.365 0.817 ( -1.024 0.000 0.000) 1.024 0.817 ( 1.024 0.000 0.000) 1.024 0.847 ( -2.360 0.000 0.000) 2.360 0.847 ( 2.360 0.000 0.000) 2.360 0.856 ( -0.055 0.000 0.000) 0.055 0.856 ( 0.055 0.000 0.000) 0.055 0.897 ( -1.011 0.000 0.000) 1.011 0.897 ( 1.011 0.000 0.000) 1.011 0.917 ( -2.812 0.000 0.000) 2.812 0.917 ( 2.812 0.000 0.000) 2.812 0.927 ( -2.170 0.000 0.000) 2.170 0.927 ( 2.170 0.000 0.000) 2.170 0.938 ( -0.417 0.000 0.000) 0.417 0.938 ( 0.417 0.000 0.000) 0.417 0.946 ( -0.928 0.000 0.000) 0.928 0.946 ( 0.928 0.000 0.000) 0.928 0.950 ( -0.501 0.000 0.000) 0.501 0.950 ( 0.501 0.000 0.000) 0.501 0.993 ( -0.013 0.000 0.000) 0.013 0.993 ( 0.013 0.000 0.000) 0.013 1.015 ( -0.245 0.000 0.000) 0.245 1.015 ( 0.245 0.000 0.000) 0.245 1.043 ( -1.161 0.000 0.000) 1.161 1.043 ( 1.161 0.000 0.000) 1.161 1.051 ( -0.051 0.000 0.000) 0.051 1.051 ( 0.051 0.000 0.000) 0.051 1.079 ( -1.312 0.000 0.000) 1.312 1.079 ( 1.312 0.000 0.000) 1.312 1.109 ( -2.331 0.000 0.000) 2.331 1.109 ( 2.331 0.000 0.000) 2.331 1.163 ( -1.059 0.000 0.000) 1.059 1.163 ( 1.059 0.000 0.000) 1.059 1.164 ( -1.467 0.000 0.000) 1.467 1.164 ( 1.467 0.000 0.000) 1.467 1.214 ( -1.944 0.000 0.000) 1.944 1.214 ( 1.944 0.000 0.000) 1.944 1.231 ( -0.480 0.000 0.000) 0.480 1.231 ( 0.480 0.000 0.000) 0.480 1.256 ( -2.024 0.000 0.000) 2.024 1.256 ( 2.024 0.000 0.000) 2.024 1.282 ( -0.502 0.000 0.000) 0.502 1.282 ( 0.502 0.000 0.000) 0.502 1.389 ( -6.058 0.000 0.000) 6.058 1.389 ( 6.058 0.000 0.000) 6.058 1.414 ( -1.522 0.000 0.000) 1.522 1.414 ( 1.522 0.000 0.000) 1.522 1.516 ( -0.396 0.000 0.000) 0.396 1.516 ( 0.396 0.000 0.000) 0.396 1.523 ( -0.832 0.000 0.000) 0.832 1.523 ( 0.832 0.000 0.000) 0.832 1.529 ( -1.655 0.000 0.000) 1.655 1.529 ( 1.655 0.000 0.000) 1.655 1.603 ( -1.380 0.000 0.000) 1.380 1.603 ( 1.380 0.000 0.000) 1.380 1.616 ( -0.935 0.000 0.000) 0.935 1.616 ( 0.935 0.000 0.000) 0.935 1.639 ( -2.054 0.000 0.000) 2.054 1.639 ( 2.054 0.000 0.000) 2.054 1.663 ( -0.578 0.000 0.000) 0.578 1.663 ( 0.578 0.000 0.000) 0.578 1.688 ( -0.529 0.000 0.000) 0.529 1.688 ( 0.529 0.000 0.000) 0.529 1.699 ( -1.105 0.000 0.000) 1.105 1.699 ( 1.105 0.000 0.000) 1.105 1.729 ( -0.032 0.000 0.000) 0.032 1.729 ( 0.032 0.000 0.000) 0.032 1.858 ( -4.287 0.000 0.000) 4.287 1.858 ( 4.287 0.000 0.000) 4.287 1.965 ( -0.068 0.000 0.000) 0.068 1.965 ( 0.068 0.000 0.000) 0.068 2.144 ( -2.439 0.000 0.000) 2.439 2.144 ( 2.439 0.000 0.000) 2.439 2.203 ( -0.707 0.000 0.000) 0.707 2.203 ( 0.707 0.000 0.000) 0.707 2.204 ( -0.421 0.000 0.000) 0.421 2.204 ( 0.421 0.000 0.000) 0.421 2.237 ( -2.625 0.000 0.000) 2.625 2.237 ( 2.625 0.000 0.000) 2.625 2.246 ( -2.194 0.000 0.000) 2.194 2.246 ( 2.194 0.000 0.000) 2.194 2.298 ( -1.948 0.000 0.000) 1.948 2.298 ( 1.948 0.000 0.000) 1.948 2.307 ( -0.464 0.000 0.000) 0.464 2.307 ( 0.464 0.000 0.000) 0.464 2.333 ( -2.315 0.000 0.000) 2.315 2.333 ( 2.315 0.000 0.000) 2.315 2.397 ( -0.734 0.000 0.000) 0.734 2.397 ( 0.734 0.000 0.000) 0.734 2.418 ( -2.757 0.000 0.000) 2.757 2.418 ( 2.757 0.000 0.000) 2.757 2.440 ( -2.280 0.000 0.000) 2.280 2.440 ( 2.280 0.000 0.000) 2.280 2.451 ( -1.641 0.000 0.000) 1.641 2.451 ( 1.641 0.000 0.000) 1.641 2.476 ( -1.072 0.000 0.000) 1.072 2.476 ( 1.072 0.000 0.000) 1.072 2.477 ( -1.771 0.000 0.000) 1.771 2.477 ( 1.771 0.000 0.000) 1.771 2.559 ( -1.257 0.000 0.000) 1.257 2.559 ( 1.257 0.000 0.000) 1.257 2.570 ( -1.278 0.000 0.000) 1.278 2.570 ( 1.278 0.000 0.000) 1.278 2.600 ( -0.152 0.000 0.000) 0.152 2.600 ( 0.152 0.000 0.000) 0.152 2.614 ( -0.882 0.000 0.000) 0.882 2.614 ( 0.882 0.000 0.000) 0.882 2.615 ( -1.607 0.000 0.000) 1.607 2.615 ( 1.607 0.000 0.000) 1.607 2.678 ( -0.239 0.000 0.000) 0.239 2.678 ( 0.239 0.000 0.000) 0.239 2.716 ( -0.485 0.000 0.000) 0.485 2.716 ( 0.485 0.000 0.000) 0.485 2.739 ( -0.932 0.000 0.000) 0.932 2.739 ( 0.932 0.000 0.000) 0.932 2.844 ( -2.625 0.000 0.000) 2.625 2.844 ( 2.625 0.000 0.000) 2.625 2.919 ( -1.383 0.000 0.000) 1.383 2.919 ( 1.383 0.000 0.000) 1.383 2.945 ( -0.200 0.000 0.000) 0.200 2.945 ( 0.200 0.000 0.000) 0.200 3.072 ( -3.345 0.000 0.000) 3.345 3.072 ( 3.345 0.000 0.000) 3.345 3.131 ( -1.758 0.000 0.000) 1.758 3.131 ( 1.758 0.000 0.000) 1.758 3.137 ( -10.284 0.000 0.000) 10.284 3.137 ( 10.284 0.000 0.000) 10.284 3.514 ( -3.024 0.000 0.000) 3.024 3.514 ( 3.024 0.000 0.000) 3.024 3.707 ( -10.976 0.000 0.000) 10.976 3.707 ( 10.976 0.000 0.000) 10.976 4.594 ( -0.107 0.000 0.000) 0.107 4.594 ( 0.107 0.000 0.000) 0.107 4.658 ( -2.045 0.000 0.000) 2.045 4.658 ( 2.045 0.000 0.000) 2.045 4.677 ( -3.627 0.000 0.000) 3.627 4.677 ( 3.627 0.000 0.000) 3.627 4.740 ( -2.102 0.000 0.000) 2.102 4.740 ( 2.102 0.000 0.000) 2.102 4.780 ( -0.664 0.000 0.000) 0.664 4.780 ( 0.664 0.000 0.000) 0.664 4.793 ( -0.393 0.000 0.000) 0.393 4.793 ( 0.393 0.000 0.000) 0.393 4.806 ( -0.140 0.000 0.000) 0.140 4.806 ( 0.140 0.000 0.000) 0.140 4.809 ( -0.015 0.000 0.000) 0.015 4.809 ( 0.015 0.000 0.000) 0.015 4.895 ( -4.723 0.000 0.000) 4.723 4.895 ( 4.723 0.000 0.000) 4.723 4.975 ( -4.545 0.000 0.000) 4.545 4.975 ( 4.545 0.000 0.000) 4.545 5.218 ( -2.456 0.000 0.000) 2.456 5.218 ( 2.456 0.000 0.000) 2.456 5.222 ( -3.288 0.000 0.000) 3.288 5.222 ( 3.288 0.000 0.000) 3.288 5.352 ( -2.562 0.000 0.000) 2.562 5.352 ( 2.562 0.000 0.000) 2.562 5.429 ( -1.910 0.000 0.000) 1.910 5.429 ( 1.910 0.000 0.000) 1.910 5.531 ( -2.777 0.000 0.000) 2.777 5.531 ( 2.777 0.000 0.000) 2.777 5.562 ( -0.362 0.000 0.000) 0.362 5.562 ( 0.362 0.000 0.000) 0.362 5.590 ( -1.300 0.000 0.000) 1.300 5.590 ( 1.300 0.000 0.000) 1.300 5.619 ( -1.828 0.000 0.000) 1.828 5.619 ( 1.828 0.000 0.000) 1.828 5.623 ( -0.298 0.000 0.000) 0.298 5.623 ( 0.298 0.000 0.000) 0.298 5.659 ( -0.063 0.000 0.000) 0.063 5.659 ( 0.063 0.000 0.000) 0.063 5.777 ( -1.231 0.000 0.000) 1.231 5.777 ( 1.231 0.000 0.000) 1.231 5.801 ( -0.020 0.000 0.000) 0.020 5.801 ( 0.020 0.000 0.000) 0.020 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( 1.371 2.821 0.000) 3.136 0.236 ( -0.097 -8.142 0.000) 8.143 0.244 ( -5.515 -3.291 0.000) 6.422 0.312 ( 3.860 5.091 0.000) 6.389 0.335 ( -2.835 -1.366 0.000) 3.147 0.343 ( -4.059 -2.487 0.000) 4.761 0.354 ( -5.352 -5.366 0.000) 7.579 0.397 ( -0.753 -0.139 0.000) 0.765 0.415 ( 0.816 0.452 0.000) 0.932 0.430 ( -1.496 -3.005 0.000) 3.357 0.458 ( -0.193 -4.365 0.000) 4.370 0.470 ( -2.117 -1.610 0.000) 2.659 0.480 ( -0.340 -3.928 0.000) 3.942 0.484 ( 0.505 1.831 0.000) 1.899 0.493 ( -3.120 -0.490 0.000) 3.158 0.525 ( 0.323 4.111 0.000) 4.124 0.531 ( -1.171 -1.656 0.000) 2.028 0.536 ( -1.432 -1.710 0.000) 2.231 0.557 ( -1.686 -1.935 0.000) 2.567 0.571 ( -2.401 0.134 0.000) 2.405 0.579 ( 0.214 -1.649 0.000) 1.663 0.582 ( -4.156 1.009 0.000) 4.277 0.592 ( -0.198 -3.596 0.000) 3.602 0.593 ( 0.034 -0.603 0.000) 0.603 0.622 ( -1.189 -1.021 0.000) 1.567 0.629 ( -1.559 -1.762 0.000) 2.352 0.638 ( -0.587 0.094 0.000) 0.595 0.668 ( 0.714 -2.087 0.000) 2.206 0.673 ( -2.888 0.758 0.000) 2.986 0.690 ( 0.345 -0.017 0.000) 0.345 0.693 ( 2.044 1.172 0.000) 2.356 0.718 ( 0.671 0.413 0.000) 0.787 0.725 ( 1.391 1.082 0.000) 1.763 0.728 ( -0.207 0.263 0.000) 0.335 0.747 ( 1.000 0.032 0.000) 1.001 0.758 ( 1.952 -0.296 0.000) 1.974 0.761 ( 0.891 -0.622 0.000) 1.087 0.769 ( 1.186 1.187 0.000) 1.678 0.781 ( 0.203 0.809 0.000) 0.834 0.794 ( 0.336 -1.293 0.000) 1.336 0.814 ( -0.380 0.343 0.000) 0.512 0.818 ( -0.414 1.511 0.000) 1.566 0.829 ( -0.307 1.749 0.000) 1.776 0.844 ( 0.047 0.315 0.000) 0.319 0.844 ( 0.509 0.200 0.000) 0.547 0.851 ( 1.798 -1.615 0.000) 2.417 0.856 ( 1.965 2.947 0.000) 3.542 0.857 ( 1.089 -1.376 0.000) 1.755 0.875 ( -0.804 2.561 0.000) 2.684 0.877 ( 0.918 2.773 0.000) 2.921 0.891 ( 0.733 -1.033 0.000) 1.267 0.893 ( 0.370 0.622 0.000) 0.723 0.905 ( 0.766 -0.073 0.000) 0.770 0.914 ( -0.368 2.144 0.000) 2.175 0.924 ( -0.527 1.597 0.000) 1.682 0.941 ( -0.462 -0.224 0.000) 0.513 0.950 ( 0.964 1.199 0.000) 1.539 0.957 ( 2.734 -1.078 0.000) 2.939 0.958 ( -0.309 -0.035 0.000) 0.311 0.959 ( -0.287 1.823 0.000) 1.845 0.987 ( -2.122 -0.052 0.000) 2.123 0.996 ( 0.852 -0.137 0.000) 0.863 0.997 ( 1.453 -0.134 0.000) 1.459 1.018 ( 1.916 1.977 0.000) 2.753 1.018 ( 0.459 -0.578 0.000) 0.738 1.041 ( -0.504 2.452 0.000) 2.503 1.051 ( 1.228 0.234 0.000) 1.251 1.057 ( -0.797 1.093 0.000) 1.353 1.095 ( 2.122 1.131 0.000) 2.404 1.102 ( 1.676 -0.721 0.000) 1.824 1.117 ( 2.144 -0.245 0.000) 2.158 1.128 ( 1.644 1.845 0.000) 2.471 1.137 ( -0.742 -0.255 0.000) 0.784 1.152 ( 0.713 -0.121 0.000) 0.723 1.180 ( -1.712 0.553 0.000) 1.799 1.183 ( 0.792 -1.552 0.000) 1.742 1.192 ( -1.519 1.349 0.000) 2.031 1.215 ( 0.740 -2.531 0.000) 2.637 1.230 ( -0.026 0.113 0.000) 0.116 1.246 ( 0.123 -0.638 0.000) 0.649 1.257 ( 0.201 0.237 0.000) 0.311 1.261 ( -0.599 1.847 0.000) 1.942 1.269 ( 0.320 0.411 0.000) 0.521 1.274 ( 0.566 0.445 0.000) 0.720 1.335 ( 2.615 2.639 0.000) 3.715 1.410 ( 1.588 1.496 0.000) 2.182 1.463 ( 0.796 -1.752 0.000) 1.925 1.467 ( -1.342 0.640 0.000) 1.487 1.496 ( -0.471 0.709 0.000) 0.851 1.511 ( -0.025 0.087 0.000) 0.091 1.518 ( -0.043 -0.323 0.000) 0.326 1.530 ( -1.293 0.143 0.000) 1.301 1.557 ( -0.304 -0.557 0.000) 0.635 1.578 ( 3.685 -2.582 0.000) 4.499 1.589 ( -1.661 1.617 0.000) 2.319 1.602 ( -0.791 -0.286 0.000) 0.841 1.603 ( 0.413 0.698 0.000) 0.811 1.607 ( -1.818 1.810 0.000) 2.565 1.624 ( -0.193 0.023 0.000) 0.195 1.641 ( 0.580 -1.035 0.000) 1.186 1.658 ( 1.507 -0.409 0.000) 1.562 1.666 ( 0.595 0.779 0.000) 0.980 1.679 ( -0.334 -1.603 0.000) 1.637 1.687 ( -0.903 -1.380 0.000) 1.649 1.691 ( -1.627 -0.135 0.000) 1.633 1.708 ( -0.483 0.639 0.000) 0.801 1.721 ( 0.427 -0.762 0.000) 0.874 1.726 ( -0.204 0.252 0.000) 0.325 1.806 ( 2.065 2.120 0.000) 2.959 1.941 ( -5.990 -1.910 0.000) 6.287 1.944 ( -2.101 -5.905 0.000) 6.268 1.966 ( -4.894 -4.834 0.000) 6.878 2.104 ( 1.835 2.357 0.000) 2.988 2.182 ( -0.572 0.873 0.000) 1.044 2.185 ( -0.045 0.960 0.000) 0.961 2.191 ( 0.615 0.073 0.000) 0.619 2.202 ( -0.161 -0.640 0.000) 0.660 2.210 ( 0.110 -0.617 0.000) 0.627 2.223 ( 0.946 0.738 0.000) 1.200 2.245 ( 2.087 -1.753 0.000) 2.726 2.252 ( -0.222 0.715 0.000) 0.749 2.273 ( -0.304 0.514 0.000) 0.597 2.280 ( -0.492 0.803 0.000) 0.941 2.281 ( 0.186 0.150 0.000) 0.239 2.283 ( -1.385 -2.284 0.000) 2.671 2.315 ( -1.779 -0.491 0.000) 1.846 2.321 ( -0.430 -2.661 0.000) 2.695 2.363 ( -1.631 1.419 0.000) 2.162 2.372 ( 0.929 -1.240 0.000) 1.550 2.377 ( 0.471 0.898 0.000) 1.014 2.417 ( 0.806 -0.683 0.000) 1.057 2.418 ( 1.680 2.081 0.000) 2.674 2.439 ( 0.053 0.114 0.000) 0.126 2.453 ( -0.890 0.628 0.000) 1.089 2.458 ( -0.070 0.739 0.000) 0.742 2.462 ( -0.352 -0.921 0.000) 0.986 2.467 ( 0.637 0.604 0.000) 0.878 2.500 ( -0.439 -0.294 0.000) 0.528 2.503 ( 0.003 -1.359 0.000) 1.359 2.525 ( -1.723 -1.198 0.000) 2.098 2.529 ( -2.376 0.339 0.000) 2.400 2.544 ( -0.469 2.256 0.000) 2.304 2.559 ( 2.283 -2.218 0.000) 3.183 2.570 ( 2.774 1.752 0.000) 3.281 2.581 ( 0.798 1.093 0.000) 1.353 2.589 ( 1.911 0.948 0.000) 2.133 2.614 ( 0.519 1.071 0.000) 1.190 2.629 ( -1.008 1.066 0.000) 1.467 2.642 ( -0.616 -0.676 0.000) 0.915 2.644 ( 1.000 -0.228 0.000) 1.026 2.657 ( -0.768 0.435 0.000) 0.883 2.685 ( 0.639 -0.586 0.000) 0.868 2.722 ( 0.049 -1.816 0.000) 1.817 2.728 ( -0.084 0.396 0.000) 0.404 2.734 ( -0.717 -2.128 0.000) 2.245 2.750 ( -1.711 0.903 0.000) 1.934 2.820 ( 2.129 2.053 0.000) 2.957 2.852 ( 4.557 2.299 0.000) 5.104 2.863 ( 2.588 4.337 0.000) 5.050 2.929 ( 0.102 -0.024 0.000) 0.105 2.942 ( -0.591 -0.770 0.000) 0.971 2.991 ( -3.139 1.754 0.000) 3.596 2.992 ( 1.445 -2.268 0.000) 2.689 3.030 ( 1.374 1.336 0.000) 1.917 3.111 ( -0.936 -1.589 0.000) 1.845 3.115 ( -1.047 -0.185 0.000) 1.064 3.174 ( -0.183 -0.902 0.000) 0.921 3.275 ( -5.491 -5.304 0.000) 7.635 3.506 ( 5.922 0.860 0.000) 5.984 3.518 ( 0.789 7.108 0.000) 7.152 3.558 ( 1.207 -0.072 0.000) 1.209 3.826 ( -6.471 -6.492 0.000) 9.166 4.600 ( 0.134 0.706 0.000) 0.719 4.605 ( -0.432 1.392 0.000) 1.458 4.611 ( 1.821 -0.064 0.000) 1.822 4.634 ( 2.219 1.582 0.000) 2.725 4.667 ( 2.431 2.357 0.000) 3.386 4.716 ( -3.000 -2.206 0.000) 3.724 4.736 ( -0.124 -2.776 0.000) 2.779 4.748 ( -2.478 -0.543 0.000) 2.537 4.779 ( -0.098 -0.549 0.000) 0.557 4.781 ( -0.236 0.721 0.000) 0.758 4.793 ( 0.085 0.401 0.000) 0.410 4.796 ( 0.480 -0.730 0.000) 0.874 4.803 ( -0.119 0.110 0.000) 0.162 4.806 ( -0.037 -0.100 0.000) 0.106 4.810 ( -0.108 -0.120 0.000) 0.162 4.810 ( -0.067 -0.003 0.000) 0.067 4.852 ( 2.043 2.406 0.000) 3.157 4.922 ( 2.788 3.025 0.000) 4.114 5.002 ( -4.218 -0.551 0.000) 4.254 5.025 ( 0.555 -4.779 0.000) 4.811 5.139 ( 0.081 2.232 0.000) 2.234 5.180 ( 0.526 -0.061 0.000) 0.530 5.232 ( -1.251 -1.433 0.000) 1.902 5.245 ( -0.760 -0.544 0.000) 0.935 5.360 ( 1.577 -0.709 0.000) 1.729 5.382 ( -0.637 3.008 0.000) 3.075 5.420 ( 1.104 -1.318 0.000) 1.719 5.457 ( -0.636 -0.028 0.000) 0.637 5.521 ( -0.600 3.056 0.000) 3.114 5.526 ( 3.046 -0.459 0.000) 3.081 5.563 ( 0.121 0.339 0.000) 0.360 5.564 ( -1.829 -1.781 0.000) 2.553 5.576 ( 1.224 0.119 0.000) 1.230 5.584 ( -0.509 1.109 0.000) 1.221 5.592 ( 1.493 0.801 0.000) 1.694 5.631 ( -1.286 -1.427 0.000) 1.921 5.639 ( -1.092 -0.913 0.000) 1.423 5.648 ( -1.072 0.096 0.000) 1.076 5.649 ( 0.145 -0.996 0.000) 1.007 5.655 ( -0.222 -0.312 0.000) 0.383 5.762 ( 1.016 1.019 0.000) 1.439 5.795 ( -0.517 0.123 0.000) 0.532 5.795 ( 0.133 -0.527 0.000) 0.544 5.800 ( -0.066 -0.041 0.000) 0.078 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( -5.632 -1.078 0.000) 5.735 0.202 ( 5.632 -1.078 0.000) 5.735 0.211 ( -0.152 -7.052 0.000) 7.053 0.211 ( 0.152 -7.052 0.000) 7.053 0.326 ( -1.209 2.378 0.000) 2.668 0.326 ( 1.209 2.378 0.000) 2.668 0.372 ( -4.905 2.580 0.000) 5.542 0.372 ( 4.905 2.580 0.000) 5.542 0.421 ( -0.674 -1.331 0.000) 1.492 0.421 ( 0.674 -1.331 0.000) 1.492 0.448 ( -2.199 -1.684 0.000) 2.770 0.448 ( 2.199 -1.684 0.000) 2.770 0.463 ( -1.343 -4.658 0.000) 4.847 0.463 ( 1.343 -4.658 0.000) 4.847 0.475 ( -1.107 -1.619 0.000) 1.961 0.475 ( 1.107 -1.619 0.000) 1.961 0.522 ( -0.149 -0.429 0.000) 0.454 0.522 ( 0.149 -0.429 0.000) 0.454 0.551 ( -0.907 -1.691 0.000) 1.919 0.551 ( 0.907 -1.691 0.000) 1.919 0.572 ( -0.580 -1.847 0.000) 1.936 0.572 ( 0.580 -1.847 0.000) 1.936 0.597 ( -0.391 0.866 0.000) 0.950 0.597 ( 0.391 0.866 0.000) 0.950 0.608 ( -0.405 0.257 0.000) 0.480 0.608 ( 0.405 0.257 0.000) 0.480 0.657 ( -0.109 -1.424 0.000) 1.428 0.657 ( 0.109 -1.424 0.000) 1.428 0.688 ( -2.707 0.310 0.000) 2.724 0.688 ( 2.707 0.310 0.000) 2.724 0.727 ( -0.094 0.643 0.000) 0.650 0.727 ( 0.094 0.643 0.000) 0.650 0.741 ( -1.956 0.233 0.000) 1.970 0.741 ( 1.956 0.233 0.000) 1.970 0.747 ( -0.784 -0.439 0.000) 0.898 0.747 ( 0.784 -0.439 0.000) 0.898 0.782 ( -0.125 0.347 0.000) 0.369 0.782 ( 0.125 0.347 0.000) 0.369 0.798 ( -0.482 1.153 0.000) 1.250 0.798 ( 0.482 1.153 0.000) 1.250 0.804 ( -0.342 1.118 0.000) 1.169 0.804 ( 0.342 1.118 0.000) 1.169 0.828 ( -0.531 1.857 0.000) 1.932 0.828 ( 0.531 1.857 0.000) 1.932 0.853 ( -3.007 -0.861 0.000) 3.128 0.853 ( 3.007 -0.861 0.000) 3.128 0.865 ( -0.573 -2.827 0.000) 2.885 0.865 ( 0.573 -2.827 0.000) 2.885 0.885 ( -1.112 2.128 0.000) 2.401 0.885 ( 1.112 2.128 0.000) 2.401 0.902 ( -0.785 -0.112 0.000) 0.793 0.902 ( 0.785 -0.112 0.000) 0.793 0.916 ( -0.639 0.253 0.000) 0.687 0.916 ( 0.639 0.253 0.000) 0.687 0.934 ( -0.575 0.789 0.000) 0.976 0.934 ( 0.575 0.789 0.000) 0.976 0.949 ( -0.805 0.797 0.000) 1.133 0.949 ( 0.805 0.797 0.000) 1.133 0.969 ( -2.206 1.180 0.000) 2.502 0.969 ( 2.206 1.180 0.000) 2.502 0.991 ( -0.899 -0.116 0.000) 0.907 0.991 ( 0.899 -0.116 0.000) 0.907 1.009 ( -0.341 -1.639 0.000) 1.674 1.009 ( 0.341 -1.639 0.000) 1.674 1.036 ( -0.277 1.782 0.000) 1.803 1.036 ( 0.277 1.782 0.000) 1.803 1.066 ( -0.693 1.288 0.000) 1.463 1.066 ( 0.693 1.288 0.000) 1.463 1.124 ( -0.452 0.076 0.000) 0.458 1.124 ( 0.452 0.076 0.000) 0.458 1.130 ( -0.703 -0.711 0.000) 1.000 1.130 ( 0.703 -0.711 0.000) 1.000 1.161 ( -0.268 1.525 0.000) 1.548 1.161 ( 0.268 1.525 0.000) 1.548 1.165 ( -2.273 1.147 0.000) 2.546 1.165 ( 2.273 1.147 0.000) 2.546 1.211 ( -1.679 -1.431 0.000) 2.206 1.211 ( 1.679 -1.431 0.000) 2.206 1.241 ( -0.175 0.222 0.000) 0.282 1.241 ( 0.175 0.222 0.000) 0.282 1.253 ( -0.531 0.939 0.000) 1.079 1.253 ( 0.531 0.939 0.000) 1.079 1.274 ( -0.205 0.133 0.000) 0.244 1.274 ( 0.205 0.133 0.000) 0.244 1.408 ( -5.201 2.177 0.000) 5.638 1.408 ( 5.201 2.177 0.000) 5.638 1.440 ( -1.158 2.022 0.000) 2.331 1.440 ( 1.158 2.022 0.000) 2.331 1.500 ( -1.320 -1.237 0.000) 1.809 1.500 ( 1.320 -1.237 0.000) 1.809 1.515 ( -0.007 -0.389 0.000) 0.389 1.515 ( 0.007 -0.389 0.000) 0.389 1.557 ( -0.390 1.837 0.000) 1.878 1.557 ( 0.390 1.837 0.000) 1.878 1.603 ( -0.212 0.105 0.000) 0.236 1.603 ( 0.212 0.105 0.000) 0.236 1.606 ( -0.955 -0.467 0.000) 1.063 1.606 ( 0.955 -0.467 0.000) 1.063 1.652 ( -1.527 0.508 0.000) 1.610 1.652 ( 1.527 0.508 0.000) 1.610 1.659 ( -0.814 -0.439 0.000) 0.924 1.659 ( 0.814 -0.439 0.000) 0.924 1.679 ( -0.425 -0.567 0.000) 0.709 1.679 ( 0.425 -0.567 0.000) 0.709 1.691 ( -0.721 -0.799 0.000) 1.076 1.691 ( 0.721 -0.799 0.000) 1.076 1.725 ( -0.086 -0.619 0.000) 0.625 1.725 ( 0.086 -0.619 0.000) 0.625 1.853 ( -3.257 -0.412 0.000) 3.283 1.853 ( 3.257 -0.412 0.000) 3.283 1.911 ( -0.080 -4.478 0.000) 4.479 1.911 ( 0.080 -4.478 0.000) 4.479 2.154 ( -3.133 0.378 0.000) 3.156 2.154 ( 3.133 0.378 0.000) 3.156 2.182 ( -0.277 0.414 0.000) 0.498 2.182 ( 0.277 0.414 0.000) 0.498 2.216 ( -1.289 -0.874 0.000) 1.558 2.216 ( 1.289 -0.874 0.000) 1.558 2.241 ( -0.257 1.254 0.000) 1.280 2.241 ( 0.257 1.254 0.000) 1.280 2.253 ( -0.657 0.116 0.000) 0.667 2.253 ( 0.657 0.116 0.000) 0.667 2.285 ( -0.090 -3.242 0.000) 3.243 2.285 ( 0.090 -3.242 0.000) 3.243 2.288 ( -1.278 -1.034 0.000) 1.644 2.288 ( 1.278 -1.034 0.000) 1.644 2.324 ( -1.675 0.762 0.000) 1.840 2.324 ( 1.675 0.762 0.000) 1.840 2.386 ( -0.291 -1.433 0.000) 1.462 2.386 ( 0.291 -1.433 0.000) 1.462 2.411 ( -0.436 0.410 0.000) 0.598 2.411 ( 0.436 0.410 0.000) 0.598 2.454 ( -0.874 0.362 0.000) 0.946 2.454 ( 0.874 0.362 0.000) 0.946 2.477 ( -0.666 0.947 0.000) 1.157 2.477 ( 0.666 0.947 0.000) 1.157 2.486 ( -1.697 0.799 0.000) 1.876 2.486 ( 1.697 0.799 0.000) 1.876 2.489 ( -0.448 2.406 0.000) 2.448 2.489 ( 0.448 2.406 0.000) 2.448 2.524 ( -1.161 -1.473 0.000) 1.875 2.524 ( 1.161 -1.473 0.000) 1.875 2.591 ( -0.574 -0.055 0.000) 0.576 2.591 ( 0.574 -0.055 0.000) 0.576 2.607 ( -1.659 1.045 0.000) 1.961 2.607 ( 1.659 1.045 0.000) 1.961 2.617 ( -0.029 -0.602 0.000) 0.603 2.617 ( 0.029 -0.602 0.000) 0.603 2.629 ( -0.499 1.731 0.000) 1.802 2.629 ( 0.499 1.731 0.000) 1.802 2.688 ( -1.542 -0.887 0.000) 1.779 2.688 ( 1.542 -0.887 0.000) 1.779 2.716 ( -1.036 0.298 0.000) 1.078 2.716 ( 1.036 0.298 0.000) 1.078 2.729 ( -0.139 -0.035 0.000) 0.143 2.729 ( 0.139 -0.035 0.000) 0.143 2.870 ( -2.823 2.876 0.000) 4.030 2.870 ( 2.823 2.876 0.000) 4.030 2.921 ( -1.328 0.241 0.000) 1.349 2.921 ( 1.328 0.241 0.000) 1.349 2.939 ( -0.586 -0.528 0.000) 0.789 2.939 ( 0.586 -0.528 0.000) 0.789 3.035 ( -1.628 -3.693 0.000) 4.035 3.035 ( 1.628 -3.693 0.000) 4.035 3.117 ( -0.663 1.184 0.000) 1.357 3.117 ( 0.663 1.184 0.000) 1.357 3.171 ( -2.374 0.505 0.000) 2.427 3.171 ( 2.374 0.505 0.000) 2.427 3.536 ( -0.845 2.505 0.000) 2.644 3.536 ( 0.845 2.505 0.000) 2.644 3.676 ( -8.959 -3.194 0.000) 9.511 3.676 ( 8.959 -3.194 0.000) 9.511 4.601 ( -0.096 0.963 0.000) 0.967 4.601 ( 0.096 0.963 0.000) 0.967 4.656 ( -2.913 -0.498 0.000) 2.955 4.656 ( 2.913 -0.498 0.000) 2.955 4.687 ( -2.775 0.712 0.000) 2.865 4.687 ( 2.775 0.712 0.000) 2.865 4.722 ( -1.393 -1.795 0.000) 2.272 4.722 ( 1.393 -1.795 0.000) 2.272 4.775 ( -0.010 0.213 0.000) 0.213 4.775 ( 0.010 0.213 0.000) 0.213 4.799 ( -0.318 0.269 0.000) 0.417 4.799 ( 0.318 0.269 0.000) 0.417 4.805 ( -0.392 -0.433 0.000) 0.584 4.805 ( 0.392 -0.433 0.000) 0.584 4.807 ( -0.149 -0.098 0.000) 0.178 4.807 ( 0.149 -0.098 0.000) 0.178 4.907 ( -3.736 2.057 0.000) 4.265 4.907 ( 3.736 2.057 0.000) 4.265 4.997 ( -2.894 0.818 0.000) 3.008 4.997 ( 2.894 0.818 0.000) 3.008 5.180 ( -3.476 -2.367 0.000) 4.205 5.180 ( 3.476 -2.367 0.000) 4.205 5.208 ( -2.334 -1.353 0.000) 2.698 5.208 ( 2.334 -1.353 0.000) 2.698 5.386 ( -0.106 2.441 0.000) 2.444 5.386 ( 0.106 2.441 0.000) 2.444 5.438 ( -1.160 0.433 0.000) 1.238 5.438 ( 1.160 0.433 0.000) 1.238 5.527 ( -1.387 0.092 0.000) 1.390 5.527 ( 1.387 0.092 0.000) 1.390 5.566 ( -0.129 -0.023 0.000) 0.131 5.566 ( 0.129 -0.023 0.000) 0.131 5.588 ( -1.227 -0.009 0.000) 1.227 5.588 ( 1.227 -0.009 0.000) 1.227 5.614 ( -0.987 -0.774 0.000) 1.255 5.614 ( 0.987 -0.774 0.000) 1.255 5.622 ( -1.631 0.318 0.000) 1.661 5.622 ( 1.631 0.318 0.000) 1.661 5.652 ( -0.170 -0.765 0.000) 0.784 5.652 ( 0.170 -0.765 0.000) 0.784 5.781 ( -0.978 0.434 0.000) 1.070 5.781 ( 0.978 0.434 0.000) 1.070 5.798 ( -0.125 -0.280 0.000) 0.307 5.798 ( 0.125 -0.280 0.000) 0.307 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.183 ( -2.498 -7.495 0.000) 7.901 0.183 ( -2.498 7.495 0.000) 7.901 0.188 ( -5.145 -0.660 0.000) 5.188 0.188 ( -5.145 0.660 0.000) 5.188 0.341 ( 1.308 -1.739 0.000) 2.177 0.341 ( 1.308 1.739 0.000) 2.177 0.380 ( 2.033 -2.534 0.000) 3.249 0.380 ( 2.033 2.534 0.000) 3.249 0.410 ( -1.648 -2.398 0.000) 2.910 0.410 ( -1.648 2.398 0.000) 2.910 0.429 ( -3.325 -0.961 0.000) 3.461 0.429 ( -3.325 0.961 0.000) 3.461 0.466 ( 0.445 -2.111 0.000) 2.157 0.466 ( 0.445 2.111 0.000) 2.157 0.513 ( -2.602 -1.457 0.000) 2.982 0.513 ( -2.602 1.457 0.000) 2.982 0.528 ( -1.122 -0.671 0.000) 1.307 0.528 ( -1.122 0.671 0.000) 1.307 0.544 ( 0.080 -2.761 0.000) 2.762 0.544 ( 0.080 2.761 0.000) 2.762 0.576 ( -1.151 -0.723 0.000) 1.359 0.576 ( -1.151 0.723 0.000) 1.359 0.583 ( -4.243 -1.692 0.000) 4.568 0.583 ( -4.243 1.692 0.000) 4.568 0.643 ( -1.299 -2.234 0.000) 2.584 0.643 ( -1.299 2.234 0.000) 2.584 0.647 ( 0.274 -0.898 0.000) 0.938 0.647 ( 0.274 0.898 0.000) 0.938 0.680 ( 1.790 -3.070 0.000) 3.554 0.680 ( 1.790 3.070 0.000) 3.554 0.705 ( 0.610 -0.633 0.000) 0.879 0.705 ( 0.610 0.633 0.000) 0.879 0.730 ( 1.427 -1.883 0.000) 2.363 0.730 ( 1.427 1.883 0.000) 2.363 0.756 ( 0.612 -0.405 0.000) 0.734 0.756 ( 0.612 0.405 0.000) 0.734 0.757 ( -0.455 -1.130 0.000) 1.218 0.757 ( -0.455 1.130 0.000) 1.218 0.783 ( -0.285 -1.247 0.000) 1.279 0.783 ( -0.285 1.247 0.000) 1.279 0.825 ( 0.646 -0.619 0.000) 0.895 0.825 ( 0.646 0.619 0.000) 0.895 0.831 ( 0.651 -0.849 0.000) 1.070 0.831 ( 0.651 0.849 0.000) 1.070 0.855 ( -0.056 -1.320 0.000) 1.321 0.855 ( -0.056 1.320 0.000) 1.321 0.869 ( 0.657 -0.512 0.000) 0.833 0.869 ( 0.657 0.512 0.000) 0.833 0.897 ( -0.021 -0.517 0.000) 0.518 0.897 ( -0.021 0.517 0.000) 0.518 0.924 ( -0.344 -2.077 0.000) 2.105 0.924 ( -0.344 2.077 0.000) 2.105 0.929 ( 0.437 -1.491 0.000) 1.553 0.929 ( 0.437 1.491 0.000) 1.553 0.937 ( 0.971 -2.418 0.000) 2.606 0.937 ( 0.971 2.418 0.000) 2.606 0.958 ( 0.917 -0.634 0.000) 1.115 0.958 ( 0.917 0.634 0.000) 1.115 0.959 ( 0.887 -1.693 0.000) 1.912 0.959 ( 0.887 1.693 0.000) 1.912 0.988 ( -1.820 -0.859 0.000) 2.012 0.988 ( -1.820 0.859 0.000) 2.012 0.996 ( 0.007 -0.988 0.000) 0.988 0.996 ( 0.007 0.988 0.000) 0.988 1.057 ( 1.470 -0.764 0.000) 1.657 1.057 ( 1.470 0.764 0.000) 1.657 1.073 ( 0.964 -1.694 0.000) 1.949 1.073 ( 0.964 1.694 0.000) 1.949 1.101 ( 1.518 -0.555 0.000) 1.616 1.101 ( 1.518 0.555 0.000) 1.616 1.107 ( 0.206 -2.610 0.000) 2.618 1.107 ( 0.206 2.610 0.000) 2.618 1.149 ( -0.352 -2.387 0.000) 2.413 1.149 ( -0.352 2.387 0.000) 2.413 1.166 ( 0.462 -0.594 0.000) 0.752 1.166 ( 0.462 0.594 0.000) 0.752 1.218 ( 0.241 -2.091 0.000) 2.105 1.218 ( 0.241 2.091 0.000) 2.105 1.224 ( -0.641 -0.802 0.000) 1.026 1.224 ( -0.641 0.802 0.000) 1.026 1.265 ( 0.847 -1.215 0.000) 1.481 1.265 ( 0.847 1.215 0.000) 1.481 1.283 ( 0.160 -0.034 0.000) 0.164 1.283 ( 0.160 0.034 0.000) 0.164 1.412 ( 2.094 -5.552 0.000) 5.934 1.412 ( 2.094 5.552 0.000) 5.934 1.434 ( 1.810 -1.264 0.000) 2.208 1.434 ( 1.810 1.264 0.000) 2.208 1.506 ( -0.943 -0.634 0.000) 1.136 1.506 ( -0.943 0.634 0.000) 1.136 1.518 ( -1.174 -1.274 0.000) 1.733 1.518 ( -1.174 1.274 0.000) 1.733 1.555 ( 2.549 -0.928 0.000) 2.713 1.555 ( 2.549 0.928 0.000) 2.713 1.613 ( 0.459 -0.408 0.000) 0.614 1.613 ( 0.459 0.408 0.000) 0.614 1.623 ( 0.481 -0.658 0.000) 0.815 1.623 ( 0.481 0.658 0.000) 0.815 1.634 ( -0.407 -2.655 0.000) 2.686 1.634 ( -0.407 2.655 0.000) 2.686 1.645 ( -0.522 -1.814 0.000) 1.888 1.645 ( -0.522 1.814 0.000) 1.888 1.675 ( -1.783 -1.694 0.000) 2.459 1.675 ( -1.783 1.694 0.000) 2.459 1.698 ( 0.403 -1.444 0.000) 1.499 1.698 ( 0.403 1.444 0.000) 1.499 1.722 ( -0.953 -0.643 0.000) 1.149 1.722 ( -0.953 0.643 0.000) 1.149 1.856 ( -0.409 -3.424 0.000) 3.448 1.856 ( -0.409 3.424 0.000) 3.448 1.913 ( -4.465 -0.115 0.000) 4.466 1.913 ( -4.465 0.115 0.000) 4.466 2.169 ( 1.826 -3.711 0.000) 4.136 2.169 ( 1.826 3.711 0.000) 4.136 2.193 ( -1.089 -0.795 0.000) 1.348 2.193 ( -1.089 0.795 0.000) 1.348 2.201 ( -0.181 -0.816 0.000) 0.835 2.201 ( -0.181 0.816 0.000) 0.835 2.223 ( -0.763 -2.325 0.000) 2.447 2.223 ( -0.763 2.325 0.000) 2.447 2.255 ( 0.681 -2.248 0.000) 2.349 2.255 ( 0.681 2.248 0.000) 2.349 2.281 ( -1.117 -0.811 0.000) 1.380 2.281 ( -1.117 0.811 0.000) 1.380 2.288 ( -0.985 -0.956 0.000) 1.372 2.288 ( -0.985 0.956 0.000) 1.372 2.322 ( -1.098 -2.481 0.000) 2.713 2.322 ( -1.098 2.481 0.000) 2.713 2.390 ( 0.022 -1.304 0.000) 1.305 2.390 ( 0.022 1.304 0.000) 1.305 2.420 ( -0.343 -2.463 0.000) 2.487 2.420 ( -0.343 2.463 0.000) 2.487 2.458 ( 0.831 -1.474 0.000) 1.692 2.458 ( 0.831 1.474 0.000) 1.692 2.469 ( 0.616 -0.800 0.000) 1.010 2.469 ( 0.616 0.800 0.000) 1.010 2.478 ( 0.370 -0.934 0.000) 1.005 2.478 ( 0.370 0.934 0.000) 1.005 2.498 ( 2.301 -2.806 0.000) 3.629 2.498 ( 2.301 2.806 0.000) 3.629 2.532 ( -1.675 -0.586 0.000) 1.775 2.532 ( -1.675 0.586 0.000) 1.775 2.585 ( 1.232 -0.264 0.000) 1.260 2.585 ( 1.232 0.264 0.000) 1.260 2.599 ( -0.709 -2.068 0.000) 2.187 2.599 ( -0.709 2.068 0.000) 2.187 2.632 ( 1.041 -0.901 0.000) 1.377 2.632 ( 1.041 0.901 0.000) 1.377 2.651 ( 2.671 -2.314 0.000) 3.535 2.651 ( 2.671 2.314 0.000) 3.535 2.653 ( -1.632 -0.981 0.000) 1.904 2.653 ( -1.632 0.981 0.000) 1.904 2.704 ( -0.375 -0.374 0.000) 0.530 2.704 ( -0.375 0.374 0.000) 0.530 2.744 ( -0.208 -1.001 0.000) 1.023 2.744 ( -0.208 1.001 0.000) 1.023 2.864 ( 2.338 -2.071 0.000) 3.123 2.864 ( 2.338 2.071 0.000) 3.123 2.920 ( 0.100 -1.259 0.000) 1.263 2.920 ( 0.100 1.259 0.000) 1.263 2.945 ( 0.007 -1.903 0.000) 1.903 2.945 ( 0.007 1.903 0.000) 1.903 3.038 ( -3.482 -1.877 0.000) 3.956 3.038 ( -3.482 1.877 0.000) 3.956 3.141 ( 0.822 -2.200 0.000) 2.348 3.141 ( 0.822 2.200 0.000) 2.348 3.146 ( 0.714 -6.843 0.000) 6.881 3.146 ( 0.714 6.843 0.000) 6.881 3.538 ( 2.565 -1.872 0.000) 3.175 3.538 ( 2.565 1.872 0.000) 3.175 3.675 ( -3.256 -9.111 0.000) 9.675 3.675 ( -3.256 9.111 0.000) 9.675 4.609 ( 1.320 -0.231 0.000) 1.340 4.609 ( 1.320 0.231 0.000) 1.340 4.648 ( -0.915 -3.002 0.000) 3.138 4.648 ( -0.915 3.002 0.000) 3.138 4.679 ( 0.415 -3.105 0.000) 3.132 4.679 ( 0.415 3.105 0.000) 3.132 4.726 ( -1.375 -1.993 0.000) 2.422 4.726 ( -1.375 1.993 0.000) 2.422 4.780 ( 0.258 -0.638 0.000) 0.689 4.780 ( 0.258 0.638 0.000) 0.689 4.794 ( -0.011 -0.424 0.000) 0.424 4.794 ( -0.011 0.424 0.000) 0.424 4.806 ( -0.266 -0.165 0.000) 0.313 4.806 ( -0.266 0.165 0.000) 0.313 4.808 ( -0.047 -0.244 0.000) 0.249 4.808 ( -0.047 0.244 0.000) 0.249 4.924 ( 2.544 -5.151 0.000) 5.745 4.924 ( 2.544 5.151 0.000) 5.745 4.978 ( 0.122 -2.357 0.000) 2.360 4.978 ( 0.122 2.357 0.000) 2.360 5.194 ( -1.856 -1.800 0.000) 2.585 5.194 ( -1.856 1.800 0.000) 2.585 5.201 ( -1.793 -3.529 0.000) 3.958 5.201 ( -1.793 3.529 0.000) 3.958 5.382 ( 2.501 -2.287 0.000) 3.389 5.382 ( 2.501 2.287 0.000) 3.389 5.439 ( 0.427 -2.310 0.000) 2.349 5.439 ( 0.427 2.310 0.000) 2.349 5.530 ( 0.201 -1.186 0.000) 1.203 5.530 ( 0.201 1.186 0.000) 1.203 5.564 ( -0.079 -0.659 0.000) 0.664 5.564 ( -0.079 0.659 0.000) 0.664 5.589 ( -0.067 -1.908 0.000) 1.909 5.589 ( -0.067 1.908 0.000) 1.909 5.613 ( -0.628 -1.694 0.000) 1.806 5.613 ( -0.628 1.694 0.000) 1.806 5.624 ( 0.254 -1.445 0.000) 1.467 5.624 ( 0.254 1.445 0.000) 1.467 5.651 ( -0.802 -0.179 0.000) 0.822 5.651 ( -0.802 0.179 0.000) 0.822 5.781 ( 0.437 -0.987 0.000) 1.079 5.781 ( 0.437 0.987 0.000) 1.079 5.798 ( -0.283 -0.150 0.000) 0.321 5.798 ( -0.283 0.150 0.000) 0.321 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.126 ( -1.201 -3.682 0.000) 3.873 0.126 ( 1.201 -3.682 0.000) 3.873 0.126 ( -1.201 3.682 0.000) 3.873 0.126 ( 1.201 3.682 0.000) 3.873 0.361 ( -2.103 -2.586 0.000) 3.333 0.361 ( 2.103 -2.586 0.000) 3.333 0.361 ( -2.103 2.586 0.000) 3.333 0.361 ( 2.103 2.586 0.000) 3.333 0.417 ( -0.049 -0.746 0.000) 0.747 0.417 ( 0.049 -0.746 0.000) 0.747 0.417 ( -0.049 0.746 0.000) 0.747 0.417 ( 0.049 0.746 0.000) 0.747 0.467 ( -0.247 -1.325 0.000) 1.347 0.467 ( 0.247 -1.325 0.000) 1.347 0.467 ( -0.247 1.325 0.000) 1.347 0.467 ( 0.247 1.325 0.000) 1.347 0.505 ( -2.265 -0.186 0.000) 2.273 0.505 ( -2.265 0.186 0.000) 2.273 0.505 ( 2.265 -0.186 0.000) 2.273 0.505 ( 2.265 0.186 0.000) 2.273 0.578 ( -0.436 -1.270 0.000) 1.343 0.578 ( 0.436 -1.270 0.000) 1.343 0.578 ( -0.436 1.270 0.000) 1.343 0.578 ( 0.436 1.270 0.000) 1.343 0.632 ( -0.408 -1.084 0.000) 1.159 0.632 ( 0.408 -1.084 0.000) 1.159 0.632 ( -0.408 1.084 0.000) 1.159 0.632 ( 0.408 1.084 0.000) 1.159 0.717 ( -0.554 -2.471 0.000) 2.532 0.717 ( 0.554 -2.471 0.000) 2.532 0.717 ( -0.554 2.471 0.000) 2.532 0.717 ( 0.554 2.471 0.000) 2.532 0.739 ( -0.502 -0.890 0.000) 1.022 0.739 ( 0.502 -0.890 0.000) 1.022 0.739 ( -0.502 0.890 0.000) 1.022 0.739 ( 0.502 0.890 0.000) 1.022 0.802 ( -2.661 -1.533 0.000) 3.071 0.802 ( 2.661 -1.533 0.000) 3.071 0.802 ( -2.661 1.533 0.000) 3.071 0.802 ( 2.661 1.533 0.000) 3.071 0.823 ( -0.917 -1.183 0.000) 1.497 0.823 ( 0.917 -1.183 0.000) 1.497 0.823 ( -0.917 1.183 0.000) 1.497 0.823 ( 0.917 1.183 0.000) 1.497 0.841 ( -0.783 -0.333 0.000) 0.851 0.841 ( -0.783 0.333 0.000) 0.851 0.841 ( 0.783 -0.333 0.000) 0.851 0.841 ( 0.783 0.333 0.000) 0.851 0.918 ( -1.572 -0.915 0.000) 1.818 0.918 ( 1.572 -0.915 0.000) 1.818 0.918 ( -1.572 0.915 0.000) 1.818 0.918 ( 1.572 0.915 0.000) 1.818 0.936 ( -0.831 -1.885 0.000) 2.060 0.936 ( 0.831 -1.885 0.000) 2.060 0.936 ( -0.831 1.885 0.000) 2.060 0.936 ( 0.831 1.885 0.000) 2.060 0.964 ( -0.353 -2.206 0.000) 2.234 0.964 ( 0.353 -2.206 0.000) 2.234 0.964 ( -0.353 2.206 0.000) 2.234 0.964 ( 0.353 2.206 0.000) 2.234 0.991 ( -0.653 -0.492 0.000) 0.818 0.991 ( 0.653 -0.492 0.000) 0.818 0.991 ( -0.653 0.492 0.000) 0.818 0.991 ( 0.653 0.492 0.000) 0.818 1.082 ( -0.065 -2.971 0.000) 2.972 1.082 ( 0.065 -2.971 0.000) 2.972 1.082 ( -0.065 2.971 0.000) 2.972 1.082 ( 0.065 2.971 0.000) 2.972 1.103 ( -0.401 -2.248 0.000) 2.284 1.103 ( 0.401 -2.248 0.000) 2.284 1.103 ( -0.401 2.248 0.000) 2.284 1.103 ( 0.401 2.248 0.000) 2.284 1.170 ( -0.785 -1.407 0.000) 1.611 1.170 ( 0.785 -1.407 0.000) 1.611 1.170 ( -0.785 1.407 0.000) 1.611 1.170 ( 0.785 1.407 0.000) 1.611 1.217 ( -0.044 -1.803 0.000) 1.804 1.217 ( 0.044 -1.803 0.000) 1.804 1.217 ( -0.044 1.803 0.000) 1.804 1.217 ( 0.044 1.803 0.000) 1.804 1.280 ( -0.574 -0.449 0.000) 0.729 1.280 ( 0.574 -0.449 0.000) 0.729 1.280 ( -0.574 0.449 0.000) 0.729 1.280 ( 0.574 0.449 0.000) 0.729 1.457 ( -1.046 -1.385 0.000) 1.735 1.457 ( 1.046 -1.385 0.000) 1.735 1.457 ( -1.046 1.385 0.000) 1.735 1.457 ( 1.046 1.385 0.000) 1.735 1.488 ( -0.448 -1.037 0.000) 1.129 1.488 ( 0.448 -1.037 0.000) 1.129 1.488 ( -0.448 1.037 0.000) 1.129 1.488 ( 0.448 1.037 0.000) 1.129 1.591 ( -1.820 -1.445 0.000) 2.324 1.591 ( 1.820 -1.445 0.000) 2.324 1.591 ( -1.820 1.445 0.000) 2.324 1.591 ( 1.820 1.445 0.000) 2.324 1.630 ( -0.244 -2.411 0.000) 2.423 1.630 ( 0.244 -2.411 0.000) 2.423 1.630 ( -0.244 2.411 0.000) 2.423 1.630 ( 0.244 2.411 0.000) 2.423 1.659 ( -1.075 -0.635 0.000) 1.248 1.659 ( 1.075 -0.635 0.000) 1.248 1.659 ( -1.075 0.635 0.000) 1.248 1.659 ( 1.075 0.635 0.000) 1.248 1.703 ( -0.526 -1.480 0.000) 1.571 1.703 ( 0.526 -1.480 0.000) 1.571 1.703 ( -0.526 1.480 0.000) 1.571 1.703 ( 0.526 1.480 0.000) 1.571 1.855 ( -1.099 -1.114 0.000) 1.565 1.855 ( 1.099 -1.114 0.000) 1.565 1.855 ( -1.099 1.114 0.000) 1.565 1.855 ( 1.099 1.114 0.000) 1.565 2.180 ( -0.074 -2.308 0.000) 2.310 2.180 ( 0.074 -2.308 0.000) 2.310 2.180 ( -0.074 2.308 0.000) 2.310 2.180 ( 0.074 2.308 0.000) 2.310 2.211 ( -0.797 -0.948 0.000) 1.239 2.211 ( 0.797 -0.948 0.000) 1.239 2.211 ( -0.797 0.948 0.000) 1.239 2.211 ( 0.797 0.948 0.000) 1.239 2.267 ( -1.055 -0.450 0.000) 1.147 2.267 ( -1.055 0.450 0.000) 1.147 2.267 ( 1.055 -0.450 0.000) 1.147 2.267 ( 1.055 0.450 0.000) 1.147 2.294 ( -1.653 -2.051 0.000) 2.634 2.294 ( 1.653 -2.051 0.000) 2.634 2.294 ( -1.653 2.051 0.000) 2.634 2.294 ( 1.653 2.051 0.000) 2.634 2.405 ( -1.197 -1.660 0.000) 2.046 2.405 ( 1.197 -1.660 0.000) 2.046 2.405 ( -1.197 1.660 0.000) 2.046 2.405 ( 1.197 1.660 0.000) 2.046 2.466 ( -0.430 -1.424 0.000) 1.487 2.466 ( 0.430 -1.424 0.000) 1.487 2.466 ( -0.430 1.424 0.000) 1.487 2.466 ( 0.430 1.424 0.000) 1.487 2.494 ( -1.221 -0.406 0.000) 1.287 2.494 ( -1.221 0.406 0.000) 1.287 2.494 ( 1.221 -0.406 0.000) 1.287 2.494 ( 1.221 0.406 0.000) 1.287 2.562 ( -2.850 -2.931 0.000) 4.088 2.562 ( 2.850 -2.931 0.000) 4.088 2.562 ( -2.850 2.931 0.000) 4.088 2.562 ( 2.850 2.931 0.000) 4.088 2.615 ( -1.618 -0.239 0.000) 1.636 2.615 ( -1.618 0.239 0.000) 1.636 2.615 ( 1.618 -0.239 0.000) 1.636 2.615 ( 1.618 0.239 0.000) 1.636 2.659 ( -0.843 -1.511 0.000) 1.730 2.659 ( 0.843 -1.511 0.000) 1.730 2.659 ( -0.843 1.511 0.000) 1.730 2.659 ( 0.843 1.511 0.000) 1.730 2.726 ( -1.570 -0.582 0.000) 1.674 2.726 ( -1.570 0.582 0.000) 1.674 2.726 ( 1.570 -0.582 0.000) 1.674 2.726 ( 1.570 0.582 0.000) 1.674 2.916 ( -1.434 -1.174 0.000) 1.853 2.916 ( 1.434 -1.174 0.000) 1.853 2.916 ( -1.434 1.174 0.000) 1.853 2.916 ( 1.434 1.174 0.000) 1.853 2.963 ( -3.307 -3.652 0.000) 4.927 2.963 ( 3.307 -3.652 0.000) 4.927 2.963 ( -3.307 3.652 0.000) 4.927 2.963 ( 3.307 3.652 0.000) 4.927 3.152 ( -0.197 -2.091 0.000) 2.101 3.152 ( 0.197 -2.091 0.000) 2.101 3.152 ( -0.197 2.091 0.000) 2.101 3.152 ( 0.197 2.091 0.000) 2.101 3.603 ( -4.136 -4.325 0.000) 5.984 3.603 ( 4.136 -4.325 0.000) 5.984 3.603 ( -4.136 4.325 0.000) 5.984 3.603 ( 4.136 4.325 0.000) 5.984 4.631 ( -0.967 -1.989 0.000) 2.211 4.631 ( 0.967 -1.989 0.000) 2.211 4.631 ( -0.967 1.989 0.000) 2.211 4.631 ( 0.967 1.989 0.000) 2.211 4.698 ( -1.516 -0.649 0.000) 1.649 4.698 ( -1.516 0.649 0.000) 1.649 4.698 ( 1.516 -0.649 0.000) 1.649 4.698 ( 1.516 0.649 0.000) 1.649 4.788 ( -0.518 -0.969 0.000) 1.099 4.788 ( 0.518 -0.969 0.000) 1.099 4.788 ( -0.518 0.969 0.000) 1.099 4.788 ( 0.518 0.969 0.000) 1.099 4.805 ( -0.161 -0.200 0.000) 0.257 4.805 ( 0.161 -0.200 0.000) 0.257 4.805 ( -0.161 0.200 0.000) 0.257 4.805 ( 0.161 0.200 0.000) 0.257 4.967 ( -1.623 -3.539 0.000) 3.893 4.967 ( 1.623 -3.539 0.000) 3.893 4.967 ( -1.623 3.539 0.000) 3.893 4.967 ( 1.623 3.539 0.000) 3.893 5.176 ( -0.367 -1.598 0.000) 1.639 5.176 ( 0.367 -1.598 0.000) 1.639 5.176 ( -0.367 1.598 0.000) 1.639 5.176 ( 0.367 1.598 0.000) 1.639 5.425 ( -1.879 -1.669 0.000) 2.513 5.425 ( 1.879 -1.669 0.000) 2.513 5.425 ( -1.879 1.669 0.000) 2.513 5.425 ( 1.879 1.669 0.000) 2.513 5.548 ( -1.432 -1.688 0.000) 2.213 5.548 ( 1.432 -1.688 0.000) 2.213 5.548 ( -1.432 1.688 0.000) 2.213 5.548 ( 1.432 1.688 0.000) 2.213 5.597 ( -0.916 -0.850 0.000) 1.250 5.597 ( 0.916 -0.850 0.000) 1.250 5.597 ( -0.916 0.850 0.000) 1.250 5.597 ( 0.916 0.850 0.000) 1.250 5.635 ( -0.842 -0.948 0.000) 1.267 5.635 ( 0.842 -0.948 0.000) 1.267 5.635 ( -0.842 0.948 0.000) 1.267 5.635 ( 0.842 0.948 0.000) 1.267 5.790 ( -0.501 -0.510 0.000) 0.715 5.790 ( 0.501 -0.510 0.000) 0.715 5.790 ( -0.501 0.510 0.000) 0.715 5.790 ( 0.501 0.510 0.000) 0.715 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( -3.116 -3.116 -3.116) 5.397 0.215 ( -3.116 -3.116 -3.116) 5.397 0.273 ( -1.876 -1.876 -1.876) 3.250 0.308 ( -1.094 -1.094 -1.094) 1.895 0.308 ( -1.094 -1.094 -1.094) 1.895 0.364 ( 0.899 0.899 0.899) 1.557 0.364 ( 0.899 0.899 0.899) 1.557 0.371 ( -2.668 -2.668 -2.668) 4.622 0.371 ( -2.668 -2.668 -2.668) 4.622 0.383 ( -1.537 -1.537 -1.537) 2.663 0.448 ( -3.486 -3.486 -3.486) 6.038 0.462 ( -1.872 -1.872 -1.872) 3.242 0.464 ( -0.748 -0.748 -0.748) 1.296 0.464 ( -0.748 -0.748 -0.748) 1.296 0.500 ( 0.275 0.275 0.275) 0.476 0.500 ( 0.275 0.275 0.275) 0.476 0.515 ( -2.201 -2.201 -2.201) 3.812 0.515 ( -2.201 -2.201 -2.201) 3.812 0.542 ( 3.446 3.446 3.446) 5.969 0.570 ( -1.763 -1.763 -1.763) 3.054 0.570 ( -1.763 -1.763 -1.763) 3.054 0.586 ( -0.223 -0.223 -0.223) 0.387 0.586 ( -0.223 -0.223 -0.223) 0.387 0.595 ( -0.314 -0.314 -0.314) 0.543 0.615 ( 1.499 1.499 1.499) 2.597 0.635 ( -0.790 -0.790 -0.790) 1.369 0.635 ( -0.790 -0.790 -0.790) 1.369 0.657 ( -0.996 -0.996 -0.996) 1.725 0.657 ( -0.996 -0.996 -0.996) 1.725 0.663 ( 1.026 1.026 1.026) 1.777 0.692 ( 0.637 0.637 0.637) 1.103 0.732 ( 0.386 0.386 0.386) 0.668 0.740 ( 0.659 0.659 0.659) 1.141 0.740 ( 0.659 0.659 0.659) 1.141 0.750 ( 0.978 0.978 0.978) 1.693 0.761 ( -0.450 -0.450 -0.450) 0.780 0.761 ( -0.450 -0.450 -0.450) 0.780 0.773 ( -0.385 -0.385 -0.385) 0.666 0.784 ( -0.995 -0.995 -0.995) 1.724 0.784 ( -0.995 -0.995 -0.995) 1.724 0.807 ( 0.158 0.158 0.158) 0.273 0.807 ( 0.158 0.158 0.158) 0.273 0.809 ( -1.116 -1.116 -1.116) 1.933 0.828 ( 0.731 0.731 0.731) 1.265 0.837 ( -0.000 -0.000 -0.000) 0.001 0.865 ( -0.761 -0.761 -0.761) 1.318 0.872 ( 0.415 0.415 0.415) 0.718 0.877 ( 0.512 0.512 0.512) 0.886 0.877 ( 0.512 0.512 0.512) 0.886 0.896 ( 0.195 0.195 0.195) 0.337 0.896 ( 0.195 0.195 0.195) 0.337 0.910 ( 0.685 0.685 0.685) 1.186 0.910 ( 0.685 0.685 0.685) 1.186 0.925 ( 1.801 1.801 1.801) 3.119 0.928 ( 1.105 1.105 1.105) 1.913 0.928 ( 1.105 1.105 1.105) 1.913 0.945 ( 0.683 0.683 0.683) 1.182 0.959 ( 0.335 0.335 0.335) 0.581 0.959 ( 0.335 0.335 0.335) 0.581 0.987 ( 0.778 0.778 0.778) 1.347 0.987 ( 0.778 0.778 0.778) 1.347 1.000 ( 0.175 0.175 0.175) 0.304 1.020 ( 0.694 0.694 0.694) 1.201 1.020 ( 0.694 0.694 0.694) 1.201 1.038 ( -0.276 -0.276 -0.276) 0.478 1.042 ( 0.867 0.867 0.867) 1.502 1.042 ( 0.867 0.867 0.867) 1.502 1.090 ( 0.084 0.084 0.084) 0.145 1.090 ( 0.084 0.084 0.084) 0.145 1.100 ( 1.641 1.641 1.641) 2.843 1.138 ( -0.503 -0.503 -0.503) 0.872 1.141 ( 1.176 1.176 1.176) 2.037 1.141 ( 1.176 1.176 1.176) 2.037 1.149 ( -0.206 -0.206 -0.206) 0.356 1.171 ( -0.390 -0.390 -0.390) 0.675 1.171 ( -0.390 -0.390 -0.390) 0.675 1.210 ( 0.288 0.288 0.288) 0.499 1.221 ( 0.651 0.651 0.651) 1.128 1.221 ( 0.651 0.651 0.651) 1.128 1.250 ( -0.294 -0.294 -0.294) 0.509 1.258 ( 0.252 0.252 0.252) 0.436 1.258 ( 0.252 0.252 0.252) 0.436 1.282 ( 0.317 0.317 0.317) 0.550 1.282 ( 0.317 0.317 0.317) 0.550 1.350 ( 2.451 2.451 2.451) 4.245 1.431 ( 1.783 1.783 1.783) 3.088 1.471 ( 0.174 0.174 0.174) 0.302 1.471 ( 0.174 0.174 0.174) 0.302 1.497 ( 0.223 0.223 0.223) 0.385 1.518 ( 0.028 0.028 0.028) 0.049 1.518 ( 0.028 0.028 0.028) 0.049 1.546 ( -1.274 -1.274 -1.274) 2.207 1.556 ( 0.304 0.304 0.304) 0.527 1.556 ( 0.304 0.304 0.304) 0.527 1.586 ( -0.974 -0.974 -0.974) 1.686 1.608 ( 0.797 0.797 0.797) 1.380 1.608 ( 0.797 0.797 0.797) 1.380 1.617 ( 0.436 0.436 0.436) 0.755 1.617 ( 0.436 0.436 0.436) 0.755 1.643 ( 0.161 0.161 0.161) 0.279 1.657 ( -1.605 -1.605 -1.605) 2.780 1.662 ( 0.320 0.320 0.320) 0.554 1.662 ( 0.320 0.320 0.320) 0.554 1.675 ( -1.077 -1.077 -1.077) 1.866 1.699 ( -0.269 -0.269 -0.269) 0.466 1.699 ( -0.269 -0.269 -0.269) 0.466 1.722 ( -0.185 -0.185 -0.185) 0.320 1.722 ( -0.185 -0.185 -0.185) 0.320 1.818 ( 1.118 1.118 1.118) 1.937 1.914 ( -3.167 -3.167 -3.167) 5.485 1.914 ( -3.167 -3.167 -3.167) 5.485 1.919 ( -3.605 -3.605 -3.605) 6.244 2.089 ( 0.391 0.391 0.391) 0.678 2.191 ( 0.514 0.514 0.514) 0.890 2.191 ( 0.514 0.514 0.514) 0.890 2.193 ( -1.201 -1.201 -1.201) 2.080 2.207 ( -0.080 -0.080 -0.080) 0.138 2.207 ( -0.080 -0.080 -0.080) 0.138 2.232 ( -0.734 -0.734 -0.734) 1.272 2.232 ( -0.734 -0.734 -0.734) 1.272 2.254 ( 0.150 0.150 0.150) 0.260 2.259 ( -0.773 -0.773 -0.773) 1.339 2.259 ( -0.773 -0.773 -0.773) 1.339 2.264 ( 0.274 0.274 0.274) 0.474 2.292 ( 0.088 0.088 0.088) 0.153 2.292 ( 0.088 0.088 0.088) 0.153 2.348 ( -0.927 -0.927 -0.927) 1.606 2.348 ( -0.927 -0.927 -0.927) 1.606 2.357 ( -0.001 -0.001 -0.001) 0.002 2.385 ( 0.230 0.230 0.230) 0.398 2.407 ( -1.188 -1.188 -1.188) 2.058 2.407 ( -1.188 -1.188 -1.188) 2.058 2.456 ( 0.851 0.851 0.851) 1.474 2.456 ( 0.851 0.851 0.851) 1.474 2.469 ( 1.498 1.498 1.498) 2.595 2.469 ( 1.498 1.498 1.498) 2.595 2.474 ( -0.486 -0.486 -0.486) 0.842 2.501 ( -1.591 -1.591 -1.591) 2.755 2.515 ( 0.482 0.482 0.482) 0.835 2.515 ( 0.482 0.482 0.482) 0.835 2.544 ( 0.405 0.405 0.405) 0.702 2.549 ( 0.663 0.663 0.663) 1.148 2.549 ( 0.663 0.663 0.663) 1.148 2.584 ( 0.317 0.317 0.317) 0.549 2.584 ( 0.317 0.317 0.317) 0.549 2.597 ( 1.768 1.768 1.768) 3.062 2.629 ( 1.086 1.086 1.086) 1.881 2.635 ( 0.001 0.001 0.001) 0.002 2.635 ( 0.001 0.001 0.001) 0.002 2.658 ( -0.383 -0.383 -0.383) 0.663 2.667 ( 0.360 0.360 0.360) 0.624 2.667 ( 0.360 0.360 0.360) 0.624 2.717 ( -0.890 -0.890 -0.890) 1.541 2.717 ( -0.890 -0.890 -0.890) 1.541 2.723 ( -0.576 -0.576 -0.576) 0.998 2.757 ( -0.543 -0.543 -0.543) 0.941 2.849 ( 2.203 2.203 2.203) 3.816 2.869 ( 1.624 1.624 1.624) 2.814 2.869 ( 1.624 1.624 1.624) 2.814 2.924 ( -0.231 -0.231 -0.231) 0.399 2.944 ( -0.620 -0.620 -0.620) 1.073 2.984 ( -0.961 -0.961 -0.961) 1.664 2.984 ( -0.961 -0.961 -0.961) 1.664 3.017 ( -0.354 -0.354 -0.354) 0.614 3.120 ( 1.247 1.247 1.247) 2.159 3.120 ( 1.247 1.247 1.247) 2.159 3.178 ( -0.014 -0.014 -0.014) 0.024 3.266 ( -2.412 -2.412 -2.412) 4.178 3.528 ( 2.130 2.130 2.130) 3.689 3.528 ( 2.130 2.130 2.130) 3.689 3.559 ( 0.136 0.136 0.136) 0.236 3.773 ( -5.439 -5.439 -5.439) 9.420 4.599 ( 0.142 0.142 0.142) 0.246 4.599 ( 0.142 0.142 0.142) 0.246 4.634 ( 0.768 0.768 0.768) 1.331 4.634 ( 0.768 0.768 0.768) 1.331 4.697 ( 2.159 2.159 2.159) 3.739 4.707 ( -1.302 -1.302 -1.302) 2.254 4.707 ( -1.302 -1.302 -1.302) 2.254 4.764 ( -0.378 -0.378 -0.378) 0.656 4.770 ( -0.159 -0.159 -0.159) 0.276 4.770 ( -0.159 -0.159 -0.159) 0.276 4.797 ( -0.216 -0.216 -0.216) 0.374 4.797 ( -0.216 -0.216 -0.216) 0.374 4.798 ( 0.117 0.117 0.117) 0.202 4.803 ( -0.124 -0.124 -0.124) 0.215 4.810 ( -0.185 -0.185 -0.185) 0.321 4.810 ( -0.185 -0.185 -0.185) 0.321 4.871 ( 2.282 2.282 2.282) 3.952 4.951 ( 2.557 2.557 2.557) 4.430 5.017 ( -0.776 -0.776 -0.776) 1.345 5.017 ( -0.776 -0.776 -0.776) 1.345 5.101 ( -0.264 -0.264 -0.264) 0.457 5.184 ( -0.396 -0.396 -0.396) 0.687 5.218 ( -2.343 -2.343 -2.343) 4.058 5.218 ( -2.343 -2.343 -2.343) 4.058 5.392 ( 2.053 2.053 2.053) 3.556 5.392 ( 2.053 2.053 2.053) 3.556 5.417 ( 0.437 0.437 0.437) 0.757 5.490 ( 0.521 0.521 0.521) 0.903 5.520 ( 0.499 0.499 0.499) 0.864 5.520 ( 0.499 0.499 0.499) 0.864 5.552 ( -1.460 -1.460 -1.460) 2.529 5.570 ( 0.234 0.234 0.234) 0.406 5.570 ( 0.234 0.234 0.234) 0.406 5.593 ( 0.520 0.520 0.520) 0.900 5.593 ( 0.520 0.520 0.520) 0.900 5.619 ( -1.418 -1.418 -1.418) 2.457 5.637 ( -0.556 -0.556 -0.556) 0.964 5.637 ( -0.556 -0.556 -0.556) 0.964 5.649 ( -0.332 -0.332 -0.332) 0.576 5.649 ( -0.332 -0.332 -0.332) 0.576 5.769 ( 0.738 0.738 0.738) 1.277 5.795 ( -0.118 -0.118 -0.118) 0.204 5.796 ( -0.124 -0.124 -0.124) 0.215 5.796 ( -0.124 -0.124 -0.124) 0.215 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.181 ( -4.001 -0.238 -2.342) 4.642 0.181 ( 4.001 -0.238 -2.342) 4.642 0.213 ( -3.530 -0.648 -0.357) 3.607 0.213 ( 3.530 -0.648 -0.357) 3.607 0.299 ( -2.818 -2.322 -2.203) 4.264 0.299 ( 2.818 -2.322 -2.203) 4.264 0.371 ( -0.697 -3.508 -4.527) 5.769 0.371 ( 0.697 -3.508 -4.527) 5.769 0.407 ( -2.141 0.888 1.314) 2.664 0.407 ( 2.141 0.888 1.314) 2.664 0.434 ( -0.967 -0.921 -0.259) 1.360 0.434 ( 0.967 -0.921 -0.259) 1.360 0.442 ( -2.101 -0.981 -0.368) 2.347 0.442 ( 2.101 -0.981 -0.368) 2.347 0.477 ( -1.174 -2.229 -1.196) 2.788 0.477 ( 1.174 -2.229 -1.196) 2.788 0.527 ( -0.905 -0.145 0.087) 0.920 0.527 ( 0.905 -0.145 0.087) 0.920 0.534 ( -2.210 -0.671 -0.715) 2.418 0.534 ( 2.210 -0.671 -0.715) 2.418 0.580 ( -0.793 -0.129 -0.386) 0.892 0.580 ( 0.793 -0.129 -0.386) 0.892 0.596 ( -0.757 2.299 -0.188) 2.428 0.596 ( 0.757 2.299 -0.188) 2.428 0.618 ( -1.030 -0.162 1.441) 1.779 0.618 ( 1.030 -0.162 1.441) 1.779 0.646 ( -0.997 -1.133 -0.363) 1.552 0.646 ( 0.997 -1.133 -0.363) 1.552 0.679 ( -2.267 0.273 0.049) 2.284 0.679 ( 2.267 0.273 0.049) 2.284 0.714 ( -0.950 -1.716 -1.201) 2.300 0.714 ( 0.950 -1.716 -1.201) 2.300 0.734 ( -2.254 1.061 -0.442) 2.530 0.734 ( 2.254 1.061 -0.442) 2.530 0.743 ( -1.029 0.365 -0.512) 1.206 0.743 ( 1.029 0.365 -0.512) 1.206 0.761 ( -0.470 -0.735 -0.337) 0.935 0.761 ( 0.470 -0.735 -0.337) 0.935 0.784 ( -0.927 -0.340 -2.112) 2.331 0.784 ( 0.927 -0.340 -2.112) 2.331 0.811 ( -0.610 -0.936 0.334) 1.166 0.811 ( 0.610 -0.936 0.334) 1.166 0.824 ( -0.967 0.278 0.080) 1.009 0.824 ( 0.967 0.278 0.080) 1.009 0.848 ( -1.279 -2.135 -0.416) 2.523 0.848 ( 1.279 -2.135 -0.416) 2.523 0.875 ( -0.689 -0.601 -1.471) 1.732 0.875 ( 0.689 -0.601 -1.471) 1.732 0.894 ( -0.527 0.271 2.067) 2.151 0.894 ( 0.527 0.271 2.067) 2.151 0.906 ( -2.283 0.677 -0.259) 2.395 0.906 ( 2.283 0.677 -0.259) 2.395 0.933 ( -0.363 0.401 1.171) 1.290 0.933 ( 0.363 0.401 1.171) 1.290 0.944 ( -0.811 1.660 1.809) 2.586 0.944 ( 0.811 1.660 1.809) 2.586 0.959 ( -1.201 1.664 1.717) 2.676 0.959 ( 1.201 1.664 1.717) 2.676 0.982 ( -0.853 1.146 0.309) 1.462 0.982 ( 0.853 1.146 0.309) 1.462 0.993 ( -0.709 0.781 1.209) 1.604 0.993 ( 0.709 0.781 1.209) 1.604 1.024 ( -0.749 -0.386 0.242) 0.877 1.024 ( 0.749 -0.386 0.242) 0.877 1.053 ( -1.813 0.655 0.287) 1.949 1.053 ( 1.813 0.655 0.287) 1.949 1.069 ( -0.705 0.461 0.794) 1.158 1.069 ( 0.705 0.461 0.794) 1.158 1.104 ( -1.395 -1.175 -1.843) 2.593 1.104 ( 1.395 -1.175 -1.843) 2.593 1.131 ( -1.702 0.197 0.080) 1.715 1.131 ( 1.702 0.197 0.080) 1.715 1.155 ( -0.770 1.201 0.310) 1.460 1.155 ( 0.770 1.201 0.310) 1.460 1.172 ( -1.288 0.733 0.444) 1.547 1.172 ( 1.288 0.733 0.444) 1.547 1.220 ( -0.670 0.424 1.145) 1.392 1.220 ( 0.670 0.424 1.145) 1.392 1.247 ( -0.806 1.596 0.412) 1.835 1.247 ( 0.806 1.596 0.412) 1.835 1.261 ( -1.222 0.169 0.305) 1.271 1.261 ( 1.222 0.169 0.305) 1.271 1.278 ( -0.279 -0.413 0.394) 0.636 1.278 ( 0.279 -0.413 0.394) 0.636 1.428 ( -5.277 2.032 2.131) 6.043 1.428 ( 5.277 2.032 2.131) 6.043 1.458 ( -0.880 1.899 1.590) 2.628 1.458 ( 0.880 1.899 1.590) 2.628 1.504 ( -1.404 -0.538 -0.212) 1.519 1.504 ( 1.404 -0.538 -0.212) 1.519 1.520 ( -0.093 0.149 0.152) 0.232 1.520 ( 0.093 0.149 0.152) 0.232 1.560 ( -0.608 0.822 0.861) 1.337 1.560 ( 0.608 0.822 0.861) 1.337 1.603 ( -2.122 -1.250 -0.113) 2.466 1.603 ( 2.122 -1.250 -0.113) 2.466 1.617 ( -0.344 0.439 0.841) 1.009 1.617 ( 0.344 0.439 0.841) 1.009 1.637 ( -1.033 0.093 -0.680) 1.240 1.637 ( 1.033 0.093 -0.680) 1.240 1.652 ( -0.225 0.264 -0.730) 0.808 1.652 ( 0.225 0.264 -0.730) 0.808 1.675 ( -1.206 -0.708 -0.793) 1.607 1.675 ( 1.206 -0.708 -0.793) 1.607 1.691 ( -0.897 -0.043 0.310) 0.950 1.691 ( 0.897 -0.043 0.310) 0.950 1.720 ( -0.243 -0.350 -0.571) 0.712 1.720 ( 0.243 -0.350 -0.571) 0.712 1.847 ( -2.388 -0.812 -0.726) 2.625 1.847 ( 2.388 -0.812 -0.726) 2.625 1.879 ( -0.234 -3.145 -2.979) 4.338 1.879 ( 0.234 -3.145 -2.979) 4.338 2.136 ( -4.146 -2.067 -1.373) 4.832 2.136 ( 4.146 -2.067 -1.373) 4.832 2.187 ( -0.660 -1.554 -1.943) 2.574 2.187 ( 0.660 -1.554 -1.943) 2.574 2.205 ( -0.125 0.277 0.207) 0.368 2.205 ( 0.125 0.277 0.207) 0.368 2.227 ( -0.408 0.299 -0.290) 0.583 2.227 ( 0.408 0.299 -0.290) 0.583 2.258 ( -0.683 0.009 0.575) 0.893 2.258 ( 0.683 0.009 0.575) 0.893 2.267 ( -1.294 1.093 0.704) 1.834 2.267 ( 1.294 1.093 0.704) 1.834 2.300 ( -2.782 0.082 -0.196) 2.790 2.300 ( 2.782 0.082 -0.196) 2.790 2.322 ( -2.017 -0.265 -0.319) 2.059 2.322 ( 2.017 -0.265 -0.319) 2.059 2.372 ( -1.065 -1.162 -0.854) 1.792 2.372 ( 1.065 -1.162 -0.854) 1.792 2.402 ( -0.736 -1.507 -1.160) 2.039 2.402 ( 0.736 -1.507 -1.160) 2.039 2.457 ( -0.424 0.072 0.051) 0.433 2.457 ( 0.424 0.072 0.051) 0.433 2.474 ( -1.006 -0.470 -0.616) 1.269 2.474 ( 1.006 -0.470 -0.616) 1.269 2.498 ( -0.414 1.465 1.161) 1.915 2.498 ( 0.414 1.465 1.161) 1.915 2.516 ( -1.300 1.363 1.815) 2.615 2.516 ( 1.300 1.363 1.815) 2.615 2.538 ( -0.624 1.315 1.338) 1.977 2.538 ( 0.624 1.315 1.338) 1.977 2.589 ( -0.385 0.408 -0.063) 0.564 2.589 ( 0.385 0.408 -0.063) 0.564 2.607 ( -1.360 -0.165 -0.100) 1.373 2.607 ( 1.360 -0.165 -0.100) 1.373 2.630 ( -0.426 -0.216 1.176) 1.269 2.630 ( 0.426 -0.216 1.176) 1.269 2.650 ( -0.526 1.168 0.696) 1.458 2.650 ( 0.526 1.168 0.696) 1.458 2.668 ( -0.725 0.115 -0.013) 0.734 2.668 ( 0.725 0.115 -0.013) 0.734 2.700 ( -0.603 -0.111 -1.290) 1.429 2.700 ( 0.603 -0.111 -1.290) 1.429 2.737 ( -1.263 -0.731 -0.123) 1.464 2.737 ( 1.263 -0.731 -0.123) 1.464 2.875 ( -1.017 0.985 0.583) 1.531 2.875 ( 1.017 0.985 0.583) 1.531 2.918 ( -1.784 -0.628 -0.650) 2.000 2.918 ( 1.784 -0.628 -0.650) 2.000 2.938 ( -2.195 0.053 0.375) 2.228 2.938 ( 2.195 0.053 0.375) 2.228 3.005 ( -1.315 -2.520 -2.377) 3.705 3.005 ( 1.315 -2.520 -2.377) 3.705 3.145 ( -1.062 2.106 2.628) 3.531 3.145 ( 1.062 2.106 2.628) 3.531 3.193 ( -3.749 1.913 1.314) 4.410 3.193 ( 3.749 1.913 1.314) 4.410 3.543 ( -0.882 0.968 1.096) 1.708 3.543 ( 0.882 0.968 1.096) 1.708 3.647 ( -7.418 -2.857 -2.940) 8.476 3.647 ( 7.418 -2.857 -2.940) 8.476 4.603 ( -0.017 -0.033 0.309) 0.312 4.603 ( 0.017 -0.033 0.309) 0.312 4.643 ( -0.569 -1.294 -1.623) 2.152 4.643 ( 0.569 -1.294 -1.623) 2.152 4.690 ( -0.518 1.620 1.388) 2.195 4.690 ( 0.518 1.620 1.388) 2.195 4.737 ( -1.887 0.402 0.440) 1.978 4.737 ( 1.887 0.402 0.440) 1.978 4.773 ( -0.456 -0.344 -0.030) 0.572 4.773 ( 0.456 -0.344 -0.030) 0.572 4.793 ( -0.323 -0.104 -0.406) 0.530 4.793 ( 0.323 -0.104 -0.406) 0.530 4.803 ( -0.015 -0.284 -0.279) 0.398 4.803 ( 0.015 -0.284 -0.279) 0.398 4.805 ( -0.119 -0.255 -0.181) 0.335 4.805 ( 0.119 -0.255 -0.181) 0.335 4.936 ( -4.354 1.883 2.723) 5.470 4.936 ( 4.354 1.883 2.723) 5.470 5.005 ( -1.619 1.608 0.464) 2.328 5.005 ( 1.619 1.608 0.464) 2.328 5.150 ( -3.910 -2.914 -2.129) 5.321 5.150 ( 3.910 -2.914 -2.129) 5.321 5.185 ( -1.063 -2.022 -2.353) 3.279 5.185 ( 1.063 -2.022 -2.353) 3.279 5.412 ( -0.755 2.498 2.363) 3.520 5.412 ( 0.755 2.498 2.363) 3.520 5.458 ( -2.941 1.427 1.410) 3.560 5.458 ( 2.941 1.427 1.410) 3.560 5.523 ( -0.909 -0.335 -0.113) 0.975 5.523 ( 0.909 -0.335 -0.113) 0.975 5.567 ( -1.431 -0.132 -0.302) 1.468 5.567 ( 1.431 -0.132 -0.302) 1.468 5.580 ( -1.560 -0.479 -0.468) 1.697 5.580 ( 1.560 -0.479 -0.468) 1.697 5.605 ( -0.394 -0.835 -0.808) 1.227 5.605 ( 0.394 -0.835 -0.808) 1.227 5.626 ( -0.304 0.301 0.351) 0.553 5.626 ( 0.304 0.301 0.351) 0.553 5.646 ( -0.049 -0.514 -0.564) 0.765 5.646 ( 0.049 -0.514 -0.564) 0.765 5.784 ( -0.780 0.300 0.307) 0.890 5.784 ( 0.780 0.300 0.307) 0.890 5.796 ( -0.027 -0.201 -0.204) 0.288 5.796 ( 0.027 -0.201 -0.204) 0.288 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.165 ( -2.185 -2.625 3.330) 4.770 0.165 ( 0.676 -2.411 3.330) 4.166 0.165 ( -0.676 2.411 3.330) 4.166 0.165 ( 2.185 2.625 3.330) 4.770 0.304 ( -2.316 -2.341 -4.524) 5.596 0.304 ( 1.133 -2.112 -4.524) 5.120 0.304 ( -1.133 2.112 -4.524) 5.120 0.304 ( 2.316 2.341 -4.524) 5.596 0.414 ( -1.608 -2.293 -3.486) 4.471 0.414 ( 1.271 -2.239 -3.486) 4.334 0.414 ( -1.271 2.239 -3.486) 4.334 0.414 ( 1.608 2.293 -3.486) 4.471 0.456 ( -0.785 -0.565 1.824) 2.065 0.456 ( -0.353 -0.443 1.824) 1.910 0.456 ( 0.353 0.443 1.824) 1.910 0.456 ( 0.785 0.565 1.824) 2.065 0.524 ( -0.413 -0.567 -0.127) 0.713 0.524 ( 0.326 -0.553 -0.127) 0.654 0.524 ( -0.326 0.553 -0.127) 0.654 0.524 ( 0.413 0.567 -0.127) 0.713 0.588 ( -0.729 -1.562 2.438) 2.985 0.588 ( 0.419 -1.533 2.438) 2.910 0.588 ( -0.419 1.533 2.438) 2.910 0.588 ( 0.729 1.562 2.438) 2.985 0.645 ( -1.004 -0.700 0.624) 1.374 0.645 ( 0.819 -0.636 0.624) 1.210 0.645 ( -0.819 0.636 0.624) 1.210 0.645 ( 1.004 0.700 0.624) 1.374 0.688 ( -1.507 -1.230 -1.750) 2.616 0.688 ( 1.260 -1.159 -1.750) 2.448 0.688 ( -1.260 1.159 -1.750) 2.448 0.688 ( 1.507 1.230 -1.750) 2.616 0.728 ( -1.369 -1.414 -1.811) 2.674 0.728 ( 1.252 -1.387 -1.811) 2.602 0.728 ( -1.252 1.387 -1.811) 2.602 0.728 ( 1.369 1.414 -1.811) 2.674 0.775 ( -1.698 -1.793 -0.867) 2.617 0.775 ( 1.473 -1.742 -0.867) 2.441 0.775 ( -1.473 1.742 -0.867) 2.441 0.775 ( 1.698 1.793 -0.867) 2.617 0.812 ( -0.703 -1.281 -1.090) 1.822 0.812 ( 0.301 -1.241 -1.090) 1.678 0.812 ( -0.301 1.241 -1.090) 1.678 0.812 ( 0.703 1.281 -1.090) 1.822 0.848 ( -0.918 -1.354 -1.049) 1.943 0.848 ( 0.871 -1.346 -1.049) 1.916 0.848 ( -0.871 1.346 -1.049) 1.916 0.848 ( 0.918 1.354 -1.049) 1.943 0.916 ( -1.191 -1.270 1.420) 2.247 0.916 ( 1.176 -1.267 1.420) 2.237 0.916 ( -1.176 1.267 1.420) 2.237 0.916 ( 1.191 1.270 1.420) 2.247 0.952 ( -1.190 -2.154 1.197) 2.736 0.952 ( 0.688 -2.098 1.197) 2.511 0.952 ( -0.688 2.098 1.197) 2.511 0.952 ( 1.190 2.154 1.197) 2.736 0.981 ( -0.640 -0.537 2.152) 2.308 0.981 ( 0.191 -0.442 2.152) 2.205 0.981 ( -0.191 0.442 2.152) 2.205 0.981 ( 0.640 0.537 2.152) 2.308 1.012 ( -0.817 -1.107 0.581) 1.494 1.012 ( 0.564 -1.067 0.581) 1.340 1.012 ( -0.564 1.067 0.581) 1.340 1.012 ( 0.817 1.107 0.581) 1.494 1.067 ( -1.645 -1.026 -1.681) 2.566 1.067 ( 1.644 -1.026 -1.681) 2.566 1.067 ( -1.644 1.026 -1.681) 2.566 1.067 ( 1.645 1.026 -1.681) 2.566 1.106 ( -1.966 -2.201 0.087) 2.953 1.106 ( 0.695 -2.000 0.087) 2.119 1.106 ( -0.695 2.000 0.087) 2.119 1.106 ( 1.966 2.201 0.087) 2.953 1.174 ( -0.360 -0.769 0.670) 1.082 1.174 ( 0.092 -0.749 0.670) 1.009 1.174 ( -0.092 0.749 0.670) 1.009 1.174 ( 0.360 0.769 0.670) 1.082 1.241 ( -0.737 -1.399 2.004) 2.553 1.241 ( 0.447 -1.368 2.004) 2.467 1.241 ( -0.447 1.368 2.004) 2.467 1.241 ( 0.737 1.399 2.004) 2.553 1.274 ( -0.802 -0.601 -0.546) 1.141 1.274 ( 0.249 -0.464 -0.546) 0.758 1.274 ( -0.249 0.464 -0.546) 0.758 1.274 ( 0.802 0.601 -0.546) 1.141 1.474 ( -1.503 -1.251 1.405) 2.408 1.474 ( 1.464 -1.239 1.405) 2.378 1.474 ( -1.464 1.239 1.405) 2.378 1.474 ( 1.503 1.251 1.405) 2.408 1.501 ( -1.155 -1.215 1.106) 2.008 1.501 ( 0.751 -1.133 1.106) 1.753 1.501 ( -0.751 1.133 1.106) 1.753 1.501 ( 1.155 1.215 1.106) 2.008 1.586 ( -1.643 -1.273 -0.393) 2.116 1.586 ( 1.277 -1.163 -0.393) 1.771 1.586 ( -1.277 1.163 -0.393) 1.771 1.586 ( 1.643 1.273 -0.393) 2.116 1.634 ( -0.610 -0.940 0.436) 1.202 1.634 ( 0.440 -0.916 0.436) 1.106 1.634 ( -0.440 0.916 0.436) 1.106 1.634 ( 0.610 0.940 0.436) 1.202 1.651 ( -1.349 -0.683 -0.548) 1.608 1.651 ( 0.032 -0.107 -0.548) 0.559 1.651 ( -0.032 0.107 -0.548) 0.559 1.651 ( 1.349 0.683 -0.548) 1.608 1.705 ( -0.740 -1.097 0.069) 1.325 1.705 ( 0.102 -1.034 0.069) 1.041 1.705 ( -0.102 1.034 0.069) 1.041 1.705 ( 0.740 1.097 0.069) 1.325 1.838 ( -0.563 -0.514 -1.659) 1.826 1.838 ( 0.267 -0.450 -1.659) 1.740 1.838 ( -0.267 0.450 -1.659) 1.740 1.838 ( 0.563 0.514 -1.659) 1.826 2.137 ( -1.706 -2.167 -3.571) 4.512 2.137 ( 1.584 -2.144 -3.571) 4.457 2.137 ( -1.584 2.144 -3.571) 4.457 2.137 ( 1.706 2.167 -3.571) 4.512 2.221 ( -0.572 -0.665 1.337) 1.599 2.221 ( 0.137 -0.604 1.337) 1.473 2.221 ( -0.137 0.604 1.337) 1.473 2.221 ( 0.572 0.665 1.337) 1.599 2.280 ( -0.479 -1.033 1.171) 1.634 2.280 ( 0.271 -1.014 1.171) 1.573 2.280 ( -0.271 1.014 1.171) 1.573 2.280 ( 0.479 1.033 1.171) 1.634 2.300 ( -1.450 -1.389 0.338) 2.036 2.300 ( 0.884 -1.264 0.338) 1.579 2.300 ( -0.884 1.264 0.338) 1.579 2.300 ( 1.450 1.389 0.338) 2.036 2.376 ( -1.214 -1.448 -2.424) 3.073 2.376 ( 1.152 -1.435 -2.424) 3.043 2.376 ( -1.152 1.435 -2.424) 3.043 2.376 ( 1.214 1.448 -2.424) 3.073 2.461 ( -0.533 -0.556 -0.472) 0.903 2.461 ( 0.530 -0.555 -0.472) 0.901 2.461 ( -0.530 0.555 -0.472) 0.901 2.461 ( 0.533 0.556 -0.472) 0.903 2.518 ( -0.630 -0.654 1.632) 1.867 2.518 ( -0.209 -0.582 1.632) 1.745 2.518 ( 0.209 0.582 1.632) 1.745 2.518 ( 0.630 0.654 1.632) 1.867 2.579 ( -1.828 -2.163 1.233) 3.089 2.579 ( 1.676 -2.132 1.233) 2.980 2.579 ( -1.676 2.132 1.233) 2.980 2.579 ( 1.828 2.163 1.233) 3.089 2.614 ( -1.105 -1.474 0.382) 1.881 2.614 ( 0.149 -1.368 0.382) 1.429 2.614 ( -0.149 1.368 0.382) 1.429 2.614 ( 1.105 1.474 0.382) 1.881 2.665 ( -1.213 -0.246 0.509) 1.339 2.665 ( -1.177 0.197 0.509) 1.298 2.665 ( 1.177 -0.197 0.509) 1.298 2.665 ( 1.213 0.246 0.509) 1.339 2.715 ( -2.023 -1.525 -1.299) 2.847 2.715 ( 2.022 -1.525 -1.299) 2.847 2.715 ( -2.022 1.525 -1.299) 2.847 2.715 ( 2.023 1.525 -1.299) 2.847 2.894 ( -1.477 -1.286 -1.515) 2.476 2.894 ( 1.462 -1.282 -1.515) 2.465 2.894 ( -1.462 1.282 -1.515) 2.465 2.894 ( 1.477 1.286 -1.515) 2.476 2.963 ( -1.951 -2.047 0.016) 2.828 2.963 ( 1.344 -1.921 0.016) 2.345 2.963 ( -1.344 1.921 0.016) 2.345 2.963 ( 1.951 2.047 0.016) 2.828 3.191 ( -1.623 -1.967 3.210) 4.100 3.191 ( 1.359 -1.917 3.210) 3.978 3.191 ( -1.359 1.917 3.210) 3.978 3.191 ( 1.623 1.967 3.210) 4.100 3.585 ( -3.250 -3.326 -1.635) 4.929 3.585 ( 3.228 -3.321 -1.635) 4.911 3.585 ( -3.228 3.321 -1.635) 4.911 3.585 ( 3.250 3.326 -1.635) 4.929 4.615 ( -0.510 -1.202 -1.026) 1.661 4.615 ( -0.351 -1.188 -1.026) 1.609 4.615 ( 0.351 1.188 -1.026) 1.609 4.615 ( 0.510 1.202 -1.026) 1.661 4.722 ( -1.168 -1.494 1.989) 2.748 4.722 ( -0.250 -1.380 1.989) 2.434 4.722 ( 0.250 1.380 1.989) 2.434 4.722 ( 1.168 1.494 1.989) 2.748 4.782 ( -0.586 -0.921 -0.725) 1.310 4.782 ( 0.171 -0.877 -0.725) 1.151 4.782 ( -0.171 0.877 -0.725) 1.151 4.782 ( 0.586 0.921 -0.725) 1.310 4.801 ( -0.088 -0.139 -0.263) 0.310 4.801 ( -0.017 -0.132 -0.263) 0.295 4.801 ( 0.017 0.132 -0.263) 0.295 4.801 ( 0.088 0.139 -0.263) 0.310 4.989 ( -2.398 -3.100 2.300) 4.544 4.989 ( 2.339 -3.089 2.300) 4.506 4.989 ( -2.339 3.089 2.300) 4.506 4.989 ( 2.398 3.100 2.300) 4.544 5.141 ( -1.255 -1.943 -3.247) 3.987 5.141 ( 0.475 -1.854 -3.247) 3.770 5.141 ( -0.475 1.854 -3.247) 3.770 5.141 ( 1.255 1.943 -3.247) 3.987 5.455 ( -1.555 -1.729 2.723) 3.581 5.455 ( 0.640 -1.577 2.723) 3.211 5.455 ( -0.640 1.577 2.723) 3.211 5.455 ( 1.555 1.729 2.723) 3.581 5.541 ( -1.851 -1.994 -0.904) 2.867 5.541 ( 1.851 -1.994 -0.904) 2.867 5.541 ( -1.851 1.994 -0.904) 2.867 5.541 ( 1.851 1.994 -0.904) 2.867 5.588 ( -0.537 -0.797 -0.740) 1.213 5.588 ( -0.294 -0.765 -0.740) 1.104 5.588 ( 0.294 0.765 -0.740) 1.104 5.588 ( 0.537 0.797 -0.740) 1.213 5.635 ( -0.394 -0.564 -0.014) 0.688 5.635 ( -0.044 -0.529 -0.014) 0.531 5.635 ( 0.044 0.529 -0.014) 0.531 5.635 ( 0.394 0.564 -0.014) 0.688 5.791 ( -0.357 -0.360 0.023) 0.507 5.791 ( 0.354 -0.359 0.023) 0.505 5.791 ( -0.354 0.359 0.023) 0.505 5.791 ( 0.357 0.360 0.023) 0.507 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( 0.000 0.000 0.000) 0.000 0.198 ( 0.000 0.000 0.000) 0.000 0.198 ( 0.000 0.000 0.000) 0.000 0.198 ( 0.000 0.000 0.000) 0.000 0.259 ( 0.000 0.000 0.000) 0.000 0.259 ( 0.000 0.000 0.000) 0.000 0.259 ( 0.000 0.000 0.000) 0.000 0.259 ( 0.000 0.000 0.000) 0.000 0.365 ( 0.000 0.000 0.000) 0.000 0.365 ( 0.000 0.000 0.000) 0.000 0.365 ( 0.000 0.000 0.000) 0.000 0.365 ( 0.000 0.000 0.000) 0.000 0.474 ( 0.000 0.000 0.000) 0.000 0.474 ( 0.000 0.000 0.000) 0.000 0.474 ( 0.000 0.000 0.000) 0.000 0.474 ( 0.000 0.000 0.000) 0.000 0.517 ( 0.000 0.000 0.000) 0.000 0.517 ( 0.000 0.000 0.000) 0.000 0.517 ( 0.000 0.000 0.000) 0.000 0.517 ( 0.000 0.000 0.000) 0.000 0.630 ( -0.000 -0.000 -0.000) 0.000 0.630 ( 0.000 0.000 0.000) 0.000 0.630 ( 0.000 0.000 0.000) 0.000 0.630 ( 0.000 0.000 0.000) 0.000 0.652 ( 0.000 0.000 0.000) 0.000 0.652 ( 0.000 0.000 0.000) 0.000 0.652 ( 0.000 0.000 0.000) 0.000 0.652 ( 0.000 0.000 0.000) 0.000 0.672 ( 0.000 0.000 0.000) 0.000 0.672 ( 0.000 0.000 0.000) 0.000 0.672 ( 0.000 0.000 0.000) 0.000 0.672 ( 0.000 0.000 0.000) 0.000 0.692 ( -0.000 -0.000 -0.000) 0.000 0.692 ( 0.000 0.000 0.000) 0.000 0.692 ( 0.000 0.000 0.000) 0.000 0.692 ( 0.000 0.000 0.000) 0.000 0.773 ( -0.000 -0.000 -0.000) 0.000 0.773 ( -0.000 -0.000 -0.000) 0.000 0.773 ( -0.000 -0.000 -0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 0.806 ( 0.000 0.000 0.000) 0.000 0.806 ( 0.000 0.000 0.000) 0.000 0.806 ( 0.000 0.000 0.000) 0.000 0.806 ( 0.000 0.000 0.000) 0.000 0.824 ( -0.000 -0.000 -0.000) 0.000 0.824 ( 0.000 0.000 0.000) 0.000 0.824 ( 0.000 0.000 0.000) 0.000 0.824 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 0.988 ( -0.000 -0.000 -0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.003 ( 0.000 0.000 0.000) 0.000 1.003 ( 0.000 0.000 0.000) 0.000 1.003 ( 0.000 0.000 0.000) 0.000 1.003 ( 0.000 0.000 0.000) 0.000 1.063 ( -0.000 -0.000 -0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.299 ( -0.000 -0.000 -0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.665 ( -0.000 -0.000 -0.000) 0.000 2.665 ( -0.000 -0.000 -0.000) 0.000 2.665 ( -0.000 -0.000 -0.000) 0.000 2.665 ( -0.000 -0.000 -0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 0.000 0.000) 0.000 4.765 ( -0.000 -0.000 -0.000) 0.000 4.765 ( -0.000 -0.000 -0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 5.092 ( -0.000 -0.000 -0.000) 0.000 5.092 ( 0.000 0.000 0.000) 0.000 5.092 ( 0.000 0.000 0.000) 0.000 5.092 ( 0.000 0.000 0.000) 0.000 5.506 ( -0.000 -0.000 -0.000) 0.000 5.506 ( 0.000 0.000 0.000) 0.000 5.506 ( 0.000 0.000 0.000) 0.000 5.506 ( 0.000 0.000 0.000) 0.000 5.510 ( -0.000 -0.000 -0.000) 0.000 5.510 ( -0.000 -0.000 -0.000) 0.000 5.510 ( -0.000 -0.000 -0.000) 0.000 5.510 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 0.000 0.000) 0.000 5.581 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 5.791 ( 0.000 0.000 0.000) 0.000 5.791 ( 0.000 0.000 0.000) 0.000 5.791 ( 0.000 0.000 0.000) 0.000 5.791 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 0.275 0.275 0.275 0.000 0.000 0.000 3/13824 20.0 0.169 0.169 0.169 0.000 0.000 0.000 3/13824 30.0 0.123 0.123 0.123 0.000 0.000 0.000 3/13824 40.0 0.099 0.099 0.099 0.000 0.000 0.000 3/13824 50.0 0.084 0.084 0.084 0.000 0.000 0.000 3/13824 60.0 0.074 0.074 0.074 0.000 0.000 -0.000 3/13824 70.0 0.066 0.066 0.066 0.000 0.000 -0.000 3/13824 80.0 0.059 0.059 0.059 0.000 0.000 -0.000 3/13824 90.0 0.054 0.054 0.054 0.000 0.000 -0.000 3/13824 100.0 0.049 0.049 0.049 0.000 0.000 0.000 3/13824 110.0 0.045 0.045 0.045 0.000 0.000 0.000 3/13824 120.0 0.042 0.042 0.042 0.000 0.000 0.000 3/13824 130.0 0.039 0.039 0.039 0.000 0.000 0.000 3/13824 140.0 0.037 0.037 0.037 0.000 0.000 0.000 3/13824 150.0 0.034 0.034 0.034 0.000 0.000 0.000 3/13824 160.0 0.032 0.032 0.032 0.000 0.000 0.000 3/13824 170.0 0.031 0.031 0.031 0.000 0.000 0.000 3/13824 180.0 0.029 0.029 0.029 0.000 0.000 0.000 3/13824 190.0 0.028 0.028 0.028 0.000 0.000 0.000 3/13824 200.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 210.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 220.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 230.0 0.023 0.023 0.023 0.000 0.000 0.000 3/13824 240.0 0.022 0.022 0.022 0.000 0.000 0.000 3/13824 250.0 0.021 0.021 0.021 0.000 0.000 0.000 3/13824 260.0 0.021 0.021 0.021 0.000 0.000 0.000 3/13824 270.0 0.020 0.020 0.020 0.000 0.000 0.000 3/13824 280.0 0.019 0.019 0.019 0.000 0.000 0.000 3/13824 290.0 0.018 0.018 0.018 0.000 0.000 0.000 3/13824 300.0 0.018 0.018 0.018 0.000 0.000 0.000 3/13824 310.0 0.017 0.017 0.017 0.000 0.000 0.000 3/13824 320.0 0.017 0.017 0.017 0.000 0.000 0.000 3/13824 330.0 0.016 0.016 0.016 0.000 0.000 0.000 3/13824 340.0 0.016 0.016 0.016 0.000 0.000 0.000 3/13824 350.0 0.015 0.015 0.015 0.000 0.000 0.000 3/13824 360.0 0.015 0.015 0.015 0.000 0.000 0.000 3/13824 370.0 0.015 0.015 0.015 0.000 0.000 0.000 3/13824 380.0 0.014 0.014 0.014 0.000 0.000 0.000 3/13824 390.0 0.014 0.014 0.014 0.000 0.000 0.000 3/13824 400.0 0.013 0.013 0.013 0.000 0.000 0.000 3/13824 410.0 0.013 0.013 0.013 0.000 0.000 0.000 3/13824 420.0 0.013 0.013 0.013 0.000 0.000 0.000 3/13824 430.0 0.013 0.013 0.013 0.000 0.000 0.000 3/13824 440.0 0.012 0.012 0.012 0.000 0.000 0.000 3/13824 450.0 0.012 0.012 0.012 0.000 0.000 0.000 3/13824 460.0 0.012 0.012 0.012 0.000 0.000 0.000 3/13824 470.0 0.011 0.011 0.011 0.000 0.000 0.000 3/13824 480.0 0.011 0.011 0.011 0.000 0.000 0.000 3/13824 490.0 0.011 0.011 0.011 0.000 0.000 0.000 3/13824 500.0 0.011 0.011 0.011 0.000 0.000 0.000 3/13824 510.0 0.011 0.011 0.011 0.000 0.000 0.000 3/13824 520.0 0.010 0.010 0.010 0.000 0.000 0.000 3/13824 530.0 0.010 0.010 0.010 0.000 0.000 0.000 3/13824 540.0 0.010 0.010 0.010 0.000 0.000 0.000 3/13824 550.0 0.010 0.010 0.010 0.000 0.000 0.000 3/13824 560.0 0.010 0.010 0.010 0.000 0.000 0.000 3/13824 570.0 0.009 0.009 0.009 0.000 0.000 0.000 3/13824 580.0 0.009 0.009 0.009 0.000 0.000 0.000 3/13824 590.0 0.009 0.009 0.009 0.000 0.000 0.000 3/13824 600.0 0.009 0.009 0.009 0.000 0.000 0.000 3/13824 610.0 0.009 0.009 0.009 0.000 0.000 0.000 3/13824 620.0 0.009 0.009 0.009 0.000 0.000 0.000 3/13824 630.0 0.009 0.009 0.009 0.000 0.000 0.000 3/13824 640.0 0.008 0.008 0.008 0.000 0.000 0.000 3/13824 650.0 0.008 0.008 0.008 0.000 0.000 0.000 3/13824 660.0 0.008 0.008 0.008 0.000 0.000 0.000 3/13824 670.0 0.008 0.008 0.008 0.000 0.000 0.000 3/13824 680.0 0.008 0.008 0.008 0.000 0.000 0.000 3/13824 690.0 0.008 0.008 0.008 0.000 0.000 0.000 3/13824 700.0 0.008 0.008 0.008 0.000 0.000 0.000 3/13824 710.0 0.008 0.008 0.008 0.000 0.000 0.000 3/13824 720.0 0.008 0.008 0.008 0.000 0.000 0.000 3/13824 730.0 0.007 0.007 0.007 0.000 0.000 0.000 3/13824 740.0 0.007 0.007 0.007 0.000 0.000 0.000 3/13824 750.0 0.007 0.007 0.007 0.000 0.000 0.000 3/13824 760.0 0.007 0.007 0.007 0.000 0.000 0.000 3/13824 770.0 0.007 0.007 0.007 0.000 0.000 0.000 3/13824 780.0 0.007 0.007 0.007 0.000 0.000 0.000 3/13824 790.0 0.007 0.007 0.007 0.000 0.000 0.000 3/13824 800.0 0.007 0.007 0.007 0.000 0.000 0.000 3/13824 810.0 0.007 0.007 0.007 0.000 0.000 0.000 3/13824 820.0 0.007 0.007 0.007 0.000 0.000 0.000 3/13824 830.0 0.007 0.007 0.007 0.000 0.000 0.000 3/13824 840.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 850.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 860.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 870.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 880.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 890.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 900.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 910.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 920.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 930.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 940.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 950.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 960.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 970.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 980.0 0.006 0.006 0.006 0.000 0.000 0.000 3/13824 990.0 0.005 0.005 0.005 0.000 0.000 0.000 3/13824 1000.0 0.005 0.005 0.005 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 07:52:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|