----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:26:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.957026160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.957026160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.957026160000000 Atomic positions (fractional): *1 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 2 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 3 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 4 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 5 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 *6 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 8 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 *9 P 0.89819582548968 0.39110513673943 0.34653894998298 30.974 10 P 0.10889486326057 0.60180417451032 0.84653894998298 30.974 11 P 0.60180417451032 0.15346105001702 0.89110513673943 30.974 12 P 0.60180417451032 0.84653894998298 0.10889486326057 30.974 13 P 0.89110513673943 0.39819582548968 0.84653894998298 30.974 14 P 0.39819582548968 0.84653894998298 0.89110513673943 30.974 15 P 0.89110513673943 0.60180417451032 0.15346105001702 30.974 16 P 0.10889486326057 0.39819582548968 0.15346105001702 30.974 17 P 0.39819582548968 0.15346105001702 0.10889486326057 30.974 18 P 0.84653894998298 0.10889486326057 0.60180417451032 30.974 19 P 0.60889486326057 0.34653894998298 0.10180417451032 30.974 20 P 0.15346105001702 0.89110513673943 0.60180417451032 30.974 21 P 0.10180417451032 0.39110513673943 0.65346105001702 30.974 22 P 0.34653894998298 0.10180417451032 0.60889486326057 30.974 23 P 0.34653894998298 0.89819582548968 0.39110513673943 30.974 24 P 0.15346105001702 0.10889486326057 0.39819582548968 30.974 *25 P 0.89786727053638 0.89786727053638 0.89786727053638 30.974 26 P 0.60213272946362 0.39786727053638 0.60213272946362 30.974 27 P 0.39786727053638 0.60213272946362 0.60213272946362 30.974 28 P 0.60213272946362 0.60213272946362 0.39786727053638 30.974 29 P 0.89786727053638 0.10213272946362 0.10213272946362 30.974 30 P 0.10213272946362 0.10213272946362 0.89786727053638 30.974 31 P 0.10213272946362 0.89786727053638 0.10213272946362 30.974 32 P 0.39786727053638 0.39786727053638 0.39786727053638 30.974 33 P 0.84653894998298 0.89110513673943 0.39819582548968 30.974 34 P 0.39110513673943 0.34653894998298 0.89819582548968 30.974 35 P 0.60889486326057 0.65346105001702 0.89819582548968 30.974 36 P 0.10180417451032 0.60889486326057 0.34653894998298 30.974 37 P 0.89819582548968 0.60889486326057 0.65346105001702 30.974 38 P 0.65346105001702 0.10180417451032 0.39110513673943 30.974 39 P 0.65346105001702 0.89819582548968 0.60889486326057 30.974 40 P 0.39110513673943 0.65346105001702 0.10180417451032 30.974 *41 Ba 0.90685203356194 0.86665981239411 0.64611701210998 137.327 42 Ba 0.90685203356194 0.13334018760589 0.35388298789002 137.327 43 Ba 0.86665981239411 0.64611701210998 0.90685203356194 137.327 44 Ba 0.13334018760589 0.64611701210998 0.09314796643806 137.327 45 Ba 0.64611701210998 0.90685203356194 0.86665981239411 137.327 46 Ba 0.35388298789002 0.09314796643806 0.86665981239411 137.327 47 Ba 0.59314796643806 0.85388298789002 0.36665981239411 137.327 48 Ba 0.59314796643806 0.14611701210998 0.63334018760589 137.327 49 Ba 0.40685203356194 0.85388298789002 0.63334018760589 137.327 50 Ba 0.14611701210998 0.63334018760589 0.59314796643806 137.327 51 Ba 0.63334018760589 0.40685203356194 0.85388298789002 137.327 52 Ba 0.63334018760589 0.59314796643806 0.14611701210998 137.327 53 Ba 0.85388298789002 0.36665981239411 0.59314796643806 137.327 54 Ba 0.36665981239411 0.59314796643806 0.85388298789002 137.327 55 Ba 0.85388298789002 0.63334018760589 0.40685203356194 137.327 56 Ba 0.14611701210998 0.36665981239411 0.40685203356194 137.327 57 Ba 0.36665981239411 0.40685203356194 0.14611701210998 137.327 58 Ba 0.35388298789002 0.90685203356194 0.13334018760589 137.327 59 Ba 0.64611701210998 0.09314796643806 0.13334018760589 137.327 60 Ba 0.86665981239411 0.35388298789002 0.09314796643806 137.327 61 Ba 0.13334018760589 0.35388298789002 0.90685203356194 137.327 62 Ba 0.09314796643806 0.13334018760589 0.64611701210998 137.327 63 Ba 0.09314796643806 0.86665981239411 0.35388298789002 137.327 64 Ba 0.40685203356194 0.14611701210998 0.36665981239411 137.327 *65 Ba 0.14612785426562 0.14612785426562 0.14612785426562 137.327 66 Ba 0.35387214573438 0.64612785426562 0.35387214573438 137.327 67 Ba 0.64612785426562 0.35387214573438 0.35387214573438 137.327 68 Ba 0.35387214573438 0.35387214573438 0.64612785426562 137.327 69 Ba 0.14612785426562 0.85387214573438 0.85387214573438 137.327 70 Ba 0.85387214573438 0.85387214573438 0.14612785426562 137.327 71 Ba 0.85387214573438 0.14612785426562 0.85387214573438 137.327 72 Ba 0.64612785426562 0.64612785426562 0.64612785426562 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.957026160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.957026160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.957026160000000 Atomic positions (fractional): *1 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 1 2 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 2 3 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 3 4 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 4 5 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 5 *6 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 6 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 7 8 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 8 *9 P 0.89819582548968 0.39110513673943 0.34653894998298 30.974 > 9 10 P 0.10889486326057 0.60180417451032 0.84653894998298 30.974 > 10 11 P 0.60180417451032 0.15346105001702 0.89110513673943 30.974 > 11 12 P 0.60180417451032 0.84653894998298 0.10889486326057 30.974 > 12 13 P 0.89110513673943 0.39819582548968 0.84653894998298 30.974 > 13 14 P 0.39819582548968 0.84653894998298 0.89110513673943 30.974 > 14 15 P 0.89110513673943 0.60180417451032 0.15346105001702 30.974 > 15 16 P 0.10889486326057 0.39819582548968 0.15346105001702 30.974 > 16 17 P 0.39819582548968 0.15346105001702 0.10889486326057 30.974 > 17 18 P 0.84653894998298 0.10889486326057 0.60180417451032 30.974 > 18 19 P 0.60889486326057 0.34653894998298 0.10180417451032 30.974 > 19 20 P 0.15346105001702 0.89110513673943 0.60180417451032 30.974 > 20 21 P 0.10180417451032 0.39110513673943 0.65346105001702 30.974 > 21 22 P 0.34653894998298 0.10180417451032 0.60889486326057 30.974 > 22 23 P 0.34653894998298 0.89819582548968 0.39110513673943 30.974 > 23 24 P 0.15346105001702 0.10889486326057 0.39819582548968 30.974 > 24 *25 P 0.89786727053638 0.89786727053638 0.89786727053638 30.974 > 25 26 P 0.60213272946362 0.39786727053638 0.60213272946362 30.974 > 26 27 P 0.39786727053638 0.60213272946362 0.60213272946362 30.974 > 27 28 P 0.60213272946362 0.60213272946362 0.39786727053638 30.974 > 28 29 P 0.89786727053638 0.10213272946362 0.10213272946362 30.974 > 29 30 P 0.10213272946362 0.10213272946362 0.89786727053638 30.974 > 30 31 P 0.10213272946362 0.89786727053638 0.10213272946362 30.974 > 31 32 P 0.39786727053638 0.39786727053638 0.39786727053638 30.974 > 32 33 P 0.84653894998298 0.89110513673943 0.39819582548968 30.974 > 33 34 P 0.39110513673943 0.34653894998298 0.89819582548968 30.974 > 34 35 P 0.60889486326057 0.65346105001702 0.89819582548968 30.974 > 35 36 P 0.10180417451032 0.60889486326057 0.34653894998298 30.974 > 36 37 P 0.89819582548968 0.60889486326057 0.65346105001702 30.974 > 37 38 P 0.65346105001702 0.10180417451032 0.39110513673943 30.974 > 38 39 P 0.65346105001702 0.89819582548968 0.60889486326057 30.974 > 39 40 P 0.39110513673943 0.65346105001702 0.10180417451032 30.974 > 40 *41 Ba 0.90685203356194 0.86665981239411 0.64611701210998 137.327 > 41 42 Ba 0.90685203356194 0.13334018760589 0.35388298789002 137.327 > 42 43 Ba 0.86665981239411 0.64611701210998 0.90685203356194 137.327 > 43 44 Ba 0.13334018760589 0.64611701210998 0.09314796643806 137.327 > 44 45 Ba 0.64611701210998 0.90685203356194 0.86665981239411 137.327 > 45 46 Ba 0.35388298789002 0.09314796643806 0.86665981239411 137.327 > 46 47 Ba 0.59314796643806 0.85388298789002 0.36665981239411 137.327 > 47 48 Ba 0.59314796643806 0.14611701210998 0.63334018760589 137.327 > 48 49 Ba 0.40685203356194 0.85388298789002 0.63334018760589 137.327 > 49 50 Ba 0.14611701210998 0.63334018760589 0.59314796643806 137.327 > 50 51 Ba 0.63334018760589 0.40685203356194 0.85388298789002 137.327 > 51 52 Ba 0.63334018760589 0.59314796643806 0.14611701210998 137.327 > 52 53 Ba 0.85388298789002 0.36665981239411 0.59314796643806 137.327 > 53 54 Ba 0.36665981239411 0.59314796643806 0.85388298789002 137.327 > 54 55 Ba 0.85388298789002 0.63334018760589 0.40685203356194 137.327 > 55 56 Ba 0.14611701210998 0.36665981239411 0.40685203356194 137.327 > 56 57 Ba 0.36665981239411 0.40685203356194 0.14611701210998 137.327 > 57 58 Ba 0.35388298789002 0.90685203356194 0.13334018760589 137.327 > 58 59 Ba 0.64611701210998 0.09314796643806 0.13334018760589 137.327 > 59 60 Ba 0.86665981239411 0.35388298789002 0.09314796643806 137.327 > 60 61 Ba 0.13334018760589 0.35388298789002 0.90685203356194 137.327 > 61 62 Ba 0.09314796643806 0.13334018760589 0.64611701210998 137.327 > 62 63 Ba 0.09314796643806 0.86665981239411 0.35388298789002 137.327 > 63 64 Ba 0.40685203356194 0.14611701210998 0.36665981239411 137.327 > 64 *65 Ba 0.14612785426562 0.14612785426562 0.14612785426562 137.327 > 65 66 Ba 0.35387214573438 0.64612785426562 0.35387214573438 137.327 > 66 67 Ba 0.64612785426562 0.35387214573438 0.35387214573438 137.327 > 67 68 Ba 0.35387214573438 0.35387214573438 0.64612785426562 137.327 > 68 69 Ba 0.14612785426562 0.85387214573438 0.85387214573438 137.327 > 69 70 Ba 0.85387214573438 0.85387214573438 0.14612785426562 137.327 > 70 71 Ba 0.85387214573438 0.14612785426562 0.85387214573438 137.327 > 71 72 Ba 0.64612785426562 0.64612785426562 0.64612785426562 137.327 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.957026160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.957026160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.957026160000000 Atomic positions (fractional): *1 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 1 2 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 2 3 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 3 4 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 4 5 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 5 *6 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 6 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 7 8 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 8 *9 P 0.89819582548968 0.39110513673943 0.34653894998298 30.974 > 9 10 P 0.10889486326057 0.60180417451032 0.84653894998298 30.974 > 10 11 P 0.60180417451032 0.15346105001702 0.89110513673943 30.974 > 11 12 P 0.60180417451032 0.84653894998298 0.10889486326057 30.974 > 12 13 P 0.89110513673943 0.39819582548968 0.84653894998298 30.974 > 13 14 P 0.39819582548968 0.84653894998298 0.89110513673943 30.974 > 14 15 P 0.89110513673943 0.60180417451032 0.15346105001702 30.974 > 15 16 P 0.10889486326057 0.39819582548968 0.15346105001702 30.974 > 16 17 P 0.39819582548968 0.15346105001702 0.10889486326057 30.974 > 17 18 P 0.84653894998298 0.10889486326057 0.60180417451032 30.974 > 18 19 P 0.60889486326057 0.34653894998298 0.10180417451032 30.974 > 19 20 P 0.15346105001702 0.89110513673943 0.60180417451032 30.974 > 20 21 P 0.10180417451032 0.39110513673943 0.65346105001702 30.974 > 21 22 P 0.34653894998298 0.10180417451032 0.60889486326057 30.974 > 22 23 P 0.34653894998298 0.89819582548968 0.39110513673943 30.974 > 23 24 P 0.15346105001702 0.10889486326057 0.39819582548968 30.974 > 24 *25 P 0.89786727053638 0.89786727053638 0.89786727053638 30.974 > 25 26 P 0.60213272946362 0.39786727053638 0.60213272946362 30.974 > 26 27 P 0.39786727053638 0.60213272946362 0.60213272946362 30.974 > 27 28 P 0.60213272946362 0.60213272946362 0.39786727053638 30.974 > 28 29 P 0.89786727053638 0.10213272946362 0.10213272946362 30.974 > 29 30 P 0.10213272946362 0.10213272946362 0.89786727053638 30.974 > 30 31 P 0.10213272946362 0.89786727053638 0.10213272946362 30.974 > 31 32 P 0.39786727053638 0.39786727053638 0.39786727053638 30.974 > 32 33 P 0.84653894998298 0.89110513673943 0.39819582548968 30.974 > 33 34 P 0.39110513673943 0.34653894998298 0.89819582548968 30.974 > 34 35 P 0.60889486326057 0.65346105001702 0.89819582548968 30.974 > 35 36 P 0.10180417451032 0.60889486326057 0.34653894998298 30.974 > 36 37 P 0.89819582548968 0.60889486326057 0.65346105001702 30.974 > 37 38 P 0.65346105001702 0.10180417451032 0.39110513673943 30.974 > 38 39 P 0.65346105001702 0.89819582548968 0.60889486326057 30.974 > 39 40 P 0.39110513673943 0.65346105001702 0.10180417451032 30.974 > 40 *41 Ba 0.90685203356194 0.86665981239411 0.64611701210998 137.327 > 41 42 Ba 0.90685203356194 0.13334018760589 0.35388298789002 137.327 > 42 43 Ba 0.86665981239411 0.64611701210998 0.90685203356194 137.327 > 43 44 Ba 0.13334018760589 0.64611701210998 0.09314796643806 137.327 > 44 45 Ba 0.64611701210998 0.90685203356194 0.86665981239411 137.327 > 45 46 Ba 0.35388298789002 0.09314796643806 0.86665981239411 137.327 > 46 47 Ba 0.59314796643806 0.85388298789002 0.36665981239411 137.327 > 47 48 Ba 0.59314796643806 0.14611701210998 0.63334018760589 137.327 > 48 49 Ba 0.40685203356194 0.85388298789002 0.63334018760589 137.327 > 49 50 Ba 0.14611701210998 0.63334018760589 0.59314796643806 137.327 > 50 51 Ba 0.63334018760589 0.40685203356194 0.85388298789002 137.327 > 51 52 Ba 0.63334018760589 0.59314796643806 0.14611701210998 137.327 > 52 53 Ba 0.85388298789002 0.36665981239411 0.59314796643806 137.327 > 53 54 Ba 0.36665981239411 0.59314796643806 0.85388298789002 137.327 > 54 55 Ba 0.85388298789002 0.63334018760589 0.40685203356194 137.327 > 55 56 Ba 0.14611701210998 0.36665981239411 0.40685203356194 137.327 > 56 57 Ba 0.36665981239411 0.40685203356194 0.14611701210998 137.327 > 57 58 Ba 0.35388298789002 0.90685203356194 0.13334018760589 137.327 > 58 59 Ba 0.64611701210998 0.09314796643806 0.13334018760589 137.327 > 59 60 Ba 0.86665981239411 0.35388298789002 0.09314796643806 137.327 > 60 61 Ba 0.13334018760589 0.35388298789002 0.90685203356194 137.327 > 61 62 Ba 0.09314796643806 0.13334018760589 0.64611701210998 137.327 > 62 63 Ba 0.09314796643806 0.86665981239411 0.35388298789002 137.327 > 63 64 Ba 0.40685203356194 0.14611701210998 0.36665981239411 137.327 > 64 *65 Ba 0.14612785426562 0.14612785426562 0.14612785426562 137.327 > 65 66 Ba 0.35387214573438 0.64612785426562 0.35387214573438 137.327 > 66 67 Ba 0.64612785426562 0.35387214573438 0.35387214573438 137.327 > 67 68 Ba 0.35387214573438 0.35387214573438 0.64612785426562 137.327 > 68 69 Ba 0.14612785426562 0.85387214573438 0.85387214573438 137.327 > 69 70 Ba 0.85387214573438 0.85387214573438 0.14612785426562 137.327 > 70 71 Ba 0.85387214573438 0.14612785426562 0.85387214573438 137.327 > 71 72 Ba 0.64612785426562 0.64612785426562 0.64612785426562 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9253580 0.0000000 0.0000000 0.0000000 9.9253580 0.0000000 0.0000000 0.0000000 9.9253580 -------------------------- Born effective charges -------------------------- 1 Si 2.2334981 -0.0000000 -0.0065261 -0.0000000 2.1425906 0.0000000 0.0065261 0.0000000 2.2334981 2 Si 2.2334981 -0.0000000 0.0065261 -0.0000000 2.1425906 0.0000000 -0.0065261 0.0000000 2.2334981 3 Si 2.2334981 -0.0065261 0.0000000 0.0065261 2.2334981 0.0000000 0.0000000 0.0000000 2.1425906 4 Si 2.2334981 0.0065261 0.0000000 -0.0065261 2.2334981 0.0000000 0.0000000 0.0000000 2.1425906 5 Si 2.1425906 -0.0000000 0.0000000 -0.0000000 2.2334981 -0.0065261 0.0000000 0.0065261 2.2334981 6 Si 2.2421459 -0.0000000 0.0000000 -0.0000000 2.2421459 0.0000000 0.0000000 0.0000000 2.2421459 7 Si 2.2421459 -0.0000000 0.0000000 -0.0000000 2.2421459 0.0000000 0.0000000 0.0000000 2.2421459 8 Si 2.1425906 -0.0000000 0.0000000 -0.0000000 2.2334981 0.0065261 0.0000000 -0.0065261 2.2334981 9 P -3.4332272 -0.4693623 0.5461595 -0.5200271 -3.1617094 0.4333760 0.5473617 0.3651277 -3.5138404 10 P -3.1617094 -0.5200271 -0.4333760 -0.4693623 -3.4332272 -0.5461595 -0.3651277 -0.5473617 -3.5138404 11 P -3.4332272 0.5461595 0.4693623 0.5473617 -3.5138404 -0.3651277 0.5200271 -0.4333760 -3.1617094 12 P -3.4332272 -0.5461595 -0.4693623 -0.5473617 -3.5138404 -0.3651277 -0.5200271 -0.4333760 -3.1617094 13 P -3.1617094 -0.5200271 0.4333760 -0.4693623 -3.4332272 0.5461595 0.3651277 0.5473617 -3.5138404 14 P -3.4332272 0.5461595 -0.4693623 0.5473617 -3.5138404 0.3651277 -0.5200271 0.4333760 -3.1617094 15 P -3.1617094 0.5200271 -0.4333760 0.4693623 -3.4332272 0.5461595 -0.3651277 0.5473617 -3.5138404 16 P -3.1617094 0.5200271 0.4333760 0.4693623 -3.4332272 -0.5461595 0.3651277 -0.5473617 -3.5138404 17 P -3.4332272 -0.5461595 0.4693623 -0.5473617 -3.5138404 0.3651277 0.5200271 0.4333760 -3.1617094 18 P -3.5138404 -0.3651277 -0.5473617 -0.4333760 -3.1617094 -0.5200271 -0.5461595 -0.4693623 -3.4332272 19 P -3.1617094 -0.4333760 -0.5200271 -0.3651277 -3.5138404 -0.5473617 -0.4693623 -0.5461595 -3.4332272 20 P -3.5138404 -0.3651277 0.5473617 -0.4333760 -3.1617094 0.5200271 0.5461595 0.4693623 -3.4332272 21 P -3.4332272 0.4693623 0.5461595 0.5200271 -3.1617094 -0.4333760 0.5473617 -0.3651277 -3.5138404 22 P -3.5138404 -0.5473617 -0.3651277 -0.5461595 -3.4332272 -0.4693623 -0.4333760 -0.5200271 -3.1617094 23 P -3.5138404 0.5473617 0.3651277 0.5461595 -3.4332272 -0.4693623 0.4333760 -0.5200271 -3.1617094 24 P -3.5138404 0.3651277 -0.5473617 0.4333760 -3.1617094 0.5200271 -0.5461595 0.4693623 -3.4332272 25 P -3.3255265 -0.3537264 -0.4263385 -0.4263385 -3.3255265 -0.3537264 -0.3537264 -0.4263385 -3.3255265 26 P -3.3255265 0.4263385 -0.3537264 0.3537264 -3.3255265 0.4263385 -0.4263385 0.3537264 -3.3255265 27 P -3.3255265 0.4263385 0.3537264 0.3537264 -3.3255265 -0.4263385 0.4263385 -0.3537264 -3.3255265 28 P -3.3255265 -0.4263385 0.3537264 -0.3537264 -3.3255265 0.4263385 0.4263385 0.3537264 -3.3255265 29 P -3.3255265 0.3537264 0.4263385 0.4263385 -3.3255265 -0.3537264 0.3537264 -0.4263385 -3.3255265 30 P -3.3255265 -0.3537264 0.4263385 -0.4263385 -3.3255265 0.3537264 0.3537264 0.4263385 -3.3255265 31 P -3.3255265 0.3537264 -0.4263385 0.4263385 -3.3255265 0.3537264 -0.3537264 0.4263385 -3.3255265 32 P -3.3255265 -0.4263385 -0.3537264 -0.3537264 -3.3255265 -0.4263385 -0.4263385 -0.3537264 -3.3255265 33 P -3.5138404 0.3651277 0.5473617 0.4333760 -3.1617094 -0.5200271 0.5461595 -0.4693623 -3.4332272 34 P -3.1617094 0.4333760 -0.5200271 0.3651277 -3.5138404 0.5473617 -0.4693623 0.5461595 -3.4332272 35 P -3.1617094 0.4333760 0.5200271 0.3651277 -3.5138404 -0.5473617 0.4693623 -0.5461595 -3.4332272 36 P -3.4332272 -0.4693623 -0.5461595 -0.5200271 -3.1617094 -0.4333760 -0.5473617 -0.3651277 -3.5138404 37 P -3.4332272 0.4693623 -0.5461595 0.5200271 -3.1617094 0.4333760 -0.5473617 0.3651277 -3.5138404 38 P -3.5138404 0.5473617 -0.3651277 0.5461595 -3.4332272 0.4693623 -0.4333760 0.5200271 -3.1617094 39 P -3.5138404 -0.5473617 0.3651277 -0.5461595 -3.4332272 0.4693623 0.4333760 0.5200271 -3.1617094 40 P -3.1617094 -0.4333760 0.5200271 -0.3651277 -3.5138404 0.5473617 0.4693623 0.5461595 -3.4332272 41 Ba 2.8853602 -0.4852150 0.5170090 -0.1417452 2.6782145 -0.2433645 0.0555910 -0.4342378 2.8847486 42 Ba 2.8853602 0.4852150 -0.5170090 0.1417452 2.6782145 -0.2433645 -0.0555910 -0.4342378 2.8847486 43 Ba 2.6782145 -0.2433645 -0.1417452 -0.4342378 2.8847486 0.0555910 -0.4852150 0.5170090 2.8853602 44 Ba 2.6782145 0.2433645 -0.1417452 0.4342378 2.8847486 -0.0555910 -0.4852150 -0.5170090 2.8853602 45 Ba 2.8847486 0.0555910 -0.4342378 0.5170090 2.8853602 -0.4852150 -0.2433645 -0.1417452 2.6782145 46 Ba 2.8847486 0.0555910 0.4342378 0.5170090 2.8853602 0.4852150 0.2433645 0.1417452 2.6782145 47 Ba 2.8853602 0.5170090 0.4852150 0.0555910 2.8847486 0.4342378 0.1417452 0.2433645 2.6782145 48 Ba 2.8853602 -0.5170090 -0.4852150 -0.0555910 2.8847486 0.4342378 -0.1417452 0.2433645 2.6782145 49 Ba 2.8853602 -0.5170090 0.4852150 -0.0555910 2.8847486 -0.4342378 0.1417452 -0.2433645 2.6782145 50 Ba 2.8847486 0.4342378 -0.0555910 0.2433645 2.6782145 -0.1417452 -0.5170090 -0.4852150 2.8853602 51 Ba 2.6782145 0.1417452 -0.2433645 0.4852150 2.8853602 -0.5170090 -0.4342378 -0.0555910 2.8847486 52 Ba 2.6782145 -0.1417452 0.2433645 -0.4852150 2.8853602 -0.5170090 0.4342378 -0.0555910 2.8847486 53 Ba 2.8847486 0.4342378 0.0555910 0.2433645 2.6782145 0.1417452 0.5170090 0.4852150 2.8853602 54 Ba 2.6782145 0.1417452 0.2433645 0.4852150 2.8853602 0.5170090 0.4342378 0.0555910 2.8847486 55 Ba 2.8847486 -0.4342378 -0.0555910 -0.2433645 2.6782145 0.1417452 -0.5170090 0.4852150 2.8853602 56 Ba 2.8847486 -0.4342378 0.0555910 -0.2433645 2.6782145 -0.1417452 0.5170090 -0.4852150 2.8853602 57 Ba 2.6782145 -0.1417452 -0.2433645 -0.4852150 2.8853602 0.5170090 -0.4342378 0.0555910 2.8847486 58 Ba 2.8847486 -0.0555910 -0.4342378 -0.5170090 2.8853602 0.4852150 -0.2433645 0.1417452 2.6782145 59 Ba 2.8847486 -0.0555910 0.4342378 -0.5170090 2.8853602 -0.4852150 0.2433645 -0.1417452 2.6782145 60 Ba 2.6782145 0.2433645 0.1417452 0.4342378 2.8847486 0.0555910 0.4852150 0.5170090 2.8853602 61 Ba 2.6782145 -0.2433645 0.1417452 -0.4342378 2.8847486 -0.0555910 0.4852150 -0.5170090 2.8853602 62 Ba 2.8853602 -0.4852150 -0.5170090 -0.1417452 2.6782145 0.2433645 -0.0555910 0.4342378 2.8847486 63 Ba 2.8853602 0.4852150 0.5170090 0.1417452 2.6782145 0.2433645 0.0555910 0.4342378 2.8847486 64 Ba 2.8853602 0.5170090 -0.4852150 0.0555910 2.8847486 -0.4342378 -0.1417452 -0.2433645 2.6782145 65 Ba 2.7730472 0.0937894 0.5346330 0.5346330 2.7730472 0.0937894 0.0937894 0.5346330 2.7730472 66 Ba 2.7730472 -0.5346330 0.0937894 -0.0937894 2.7730472 -0.5346330 0.5346330 -0.0937894 2.7730472 67 Ba 2.7730472 -0.5346330 -0.0937894 -0.0937894 2.7730472 0.5346330 -0.5346330 0.0937894 2.7730472 68 Ba 2.7730472 0.5346330 -0.0937894 0.0937894 2.7730472 -0.5346330 -0.5346330 -0.0937894 2.7730472 69 Ba 2.7730472 -0.0937894 -0.5346330 -0.5346330 2.7730472 0.0937894 -0.0937894 0.5346330 2.7730472 70 Ba 2.7730472 0.0937894 -0.5346330 0.5346330 2.7730472 -0.0937894 -0.0937894 -0.5346330 2.7730472 71 Ba 2.7730472 -0.0937894 0.5346330 -0.5346330 2.7730472 -0.0937894 0.0937894 -0.5346330 2.7730472 72 Ba 2.7730472 0.5346330 0.0937894 0.0937894 2.7730472 0.5346330 0.5346330 0.0937894 2.7730472 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 153 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 10), data: (663, 27) @ (27, 10) |-- (163, 153), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.694 Solver_block: 200 / 400 - Time: 0.709 Solver_block: 300 / 400 - Time: 0.707 Solver_block: 400 / 400 - Time: 0.708 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.834 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 153 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 10), data: (663, 27) @ (27, 10) |-- (163, 153), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:26:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:26:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.957026160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.957026160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.957026160000000 Atomic positions (fractional): 1 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 2 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 3 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 4 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 5 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 6 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 8 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 9 P 0.89819582548968 0.39110513673943 0.34653894998298 30.974 10 P 0.10889486326057 0.60180417451032 0.84653894998298 30.974 11 P 0.60180417451032 0.15346105001702 0.89110513673943 30.974 12 P 0.60180417451032 0.84653894998298 0.10889486326057 30.974 13 P 0.89110513673943 0.39819582548968 0.84653894998298 30.974 14 P 0.39819582548968 0.84653894998298 0.89110513673943 30.974 15 P 0.89110513673943 0.60180417451032 0.15346105001702 30.974 16 P 0.10889486326057 0.39819582548968 0.15346105001702 30.974 17 P 0.39819582548968 0.15346105001702 0.10889486326057 30.974 18 P 0.84653894998298 0.10889486326057 0.60180417451032 30.974 19 P 0.60889486326057 0.34653894998298 0.10180417451032 30.974 20 P 0.15346105001702 0.89110513673943 0.60180417451032 30.974 21 P 0.10180417451032 0.39110513673943 0.65346105001702 30.974 22 P 0.34653894998298 0.10180417451032 0.60889486326057 30.974 23 P 0.34653894998298 0.89819582548968 0.39110513673943 30.974 24 P 0.15346105001702 0.10889486326057 0.39819582548968 30.974 25 P 0.89786727053638 0.89786727053638 0.89786727053638 30.974 26 P 0.60213272946362 0.39786727053638 0.60213272946362 30.974 27 P 0.39786727053638 0.60213272946362 0.60213272946362 30.974 28 P 0.60213272946362 0.60213272946362 0.39786727053638 30.974 29 P 0.89786727053638 0.10213272946362 0.10213272946362 30.974 30 P 0.10213272946362 0.10213272946362 0.89786727053638 30.974 31 P 0.10213272946362 0.89786727053638 0.10213272946362 30.974 32 P 0.39786727053638 0.39786727053638 0.39786727053638 30.974 33 P 0.84653894998298 0.89110513673943 0.39819582548968 30.974 34 P 0.39110513673943 0.34653894998298 0.89819582548968 30.974 35 P 0.60889486326057 0.65346105001702 0.89819582548968 30.974 36 P 0.10180417451032 0.60889486326057 0.34653894998298 30.974 37 P 0.89819582548968 0.60889486326057 0.65346105001702 30.974 38 P 0.65346105001702 0.10180417451032 0.39110513673943 30.974 39 P 0.65346105001702 0.89819582548968 0.60889486326057 30.974 40 P 0.39110513673943 0.65346105001702 0.10180417451032 30.974 41 Ba 0.90685203356194 0.86665981239411 0.64611701210998 137.327 42 Ba 0.90685203356194 0.13334018760589 0.35388298789002 137.327 43 Ba 0.86665981239411 0.64611701210998 0.90685203356194 137.327 44 Ba 0.13334018760589 0.64611701210998 0.09314796643806 137.327 45 Ba 0.64611701210998 0.90685203356194 0.86665981239411 137.327 46 Ba 0.35388298789002 0.09314796643806 0.86665981239411 137.327 47 Ba 0.59314796643806 0.85388298789002 0.36665981239411 137.327 48 Ba 0.59314796643806 0.14611701210998 0.63334018760589 137.327 49 Ba 0.40685203356194 0.85388298789002 0.63334018760589 137.327 50 Ba 0.14611701210998 0.63334018760589 0.59314796643806 137.327 51 Ba 0.63334018760589 0.40685203356194 0.85388298789002 137.327 52 Ba 0.63334018760589 0.59314796643806 0.14611701210998 137.327 53 Ba 0.85388298789002 0.36665981239411 0.59314796643806 137.327 54 Ba 0.36665981239411 0.59314796643806 0.85388298789002 137.327 55 Ba 0.85388298789002 0.63334018760589 0.40685203356194 137.327 56 Ba 0.14611701210998 0.36665981239411 0.40685203356194 137.327 57 Ba 0.36665981239411 0.40685203356194 0.14611701210998 137.327 58 Ba 0.35388298789002 0.90685203356194 0.13334018760589 137.327 59 Ba 0.64611701210998 0.09314796643806 0.13334018760589 137.327 60 Ba 0.86665981239411 0.35388298789002 0.09314796643806 137.327 61 Ba 0.13334018760589 0.35388298789002 0.90685203356194 137.327 62 Ba 0.09314796643806 0.13334018760589 0.64611701210998 137.327 63 Ba 0.09314796643806 0.86665981239411 0.35388298789002 137.327 64 Ba 0.40685203356194 0.14611701210998 0.36665981239411 137.327 65 Ba 0.14612785426562 0.14612785426562 0.14612785426562 137.327 66 Ba 0.35387214573438 0.64612785426562 0.35387214573438 137.327 67 Ba 0.64612785426562 0.35387214573438 0.35387214573438 137.327 68 Ba 0.35387214573438 0.35387214573438 0.64612785426562 137.327 69 Ba 0.14612785426562 0.85387214573438 0.85387214573438 137.327 70 Ba 0.85387214573438 0.85387214573438 0.14612785426562 137.327 71 Ba 0.85387214573438 0.14612785426562 0.85387214573438 137.327 72 Ba 0.64612785426562 0.64612785426562 0.64612785426562 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.957026160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.957026160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.957026160000000 Atomic positions (fractional): 1 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 1 2 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 2 3 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 3 4 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 4 5 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 5 6 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 6 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 7 8 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 8 9 P 0.89819582548968 0.39110513673943 0.34653894998298 30.974 > 9 10 P 0.10889486326057 0.60180417451032 0.84653894998298 30.974 > 10 11 P 0.60180417451032 0.15346105001702 0.89110513673943 30.974 > 11 12 P 0.60180417451032 0.84653894998298 0.10889486326057 30.974 > 12 13 P 0.89110513673943 0.39819582548968 0.84653894998298 30.974 > 13 14 P 0.39819582548968 0.84653894998298 0.89110513673943 30.974 > 14 15 P 0.89110513673943 0.60180417451032 0.15346105001702 30.974 > 15 16 P 0.10889486326057 0.39819582548968 0.15346105001702 30.974 > 16 17 P 0.39819582548968 0.15346105001702 0.10889486326057 30.974 > 17 18 P 0.84653894998298 0.10889486326057 0.60180417451032 30.974 > 18 19 P 0.60889486326057 0.34653894998298 0.10180417451032 30.974 > 19 20 P 0.15346105001702 0.89110513673943 0.60180417451032 30.974 > 20 21 P 0.10180417451032 0.39110513673943 0.65346105001702 30.974 > 21 22 P 0.34653894998298 0.10180417451032 0.60889486326057 30.974 > 22 23 P 0.34653894998298 0.89819582548968 0.39110513673943 30.974 > 23 24 P 0.15346105001702 0.10889486326057 0.39819582548968 30.974 > 24 25 P 0.89786727053638 0.89786727053638 0.89786727053638 30.974 > 25 26 P 0.60213272946362 0.39786727053638 0.60213272946362 30.974 > 26 27 P 0.39786727053638 0.60213272946362 0.60213272946362 30.974 > 27 28 P 0.60213272946362 0.60213272946362 0.39786727053638 30.974 > 28 29 P 0.89786727053638 0.10213272946362 0.10213272946362 30.974 > 29 30 P 0.10213272946362 0.10213272946362 0.89786727053638 30.974 > 30 31 P 0.10213272946362 0.89786727053638 0.10213272946362 30.974 > 31 32 P 0.39786727053638 0.39786727053638 0.39786727053638 30.974 > 32 33 P 0.84653894998298 0.89110513673943 0.39819582548968 30.974 > 33 34 P 0.39110513673943 0.34653894998298 0.89819582548968 30.974 > 34 35 P 0.60889486326057 0.65346105001702 0.89819582548968 30.974 > 35 36 P 0.10180417451032 0.60889486326057 0.34653894998298 30.974 > 36 37 P 0.89819582548968 0.60889486326057 0.65346105001702 30.974 > 37 38 P 0.65346105001702 0.10180417451032 0.39110513673943 30.974 > 38 39 P 0.65346105001702 0.89819582548968 0.60889486326057 30.974 > 39 40 P 0.39110513673943 0.65346105001702 0.10180417451032 30.974 > 40 41 Ba 0.90685203356194 0.86665981239411 0.64611701210998 137.327 > 41 42 Ba 0.90685203356194 0.13334018760589 0.35388298789002 137.327 > 42 43 Ba 0.86665981239411 0.64611701210998 0.90685203356194 137.327 > 43 44 Ba 0.13334018760589 0.64611701210998 0.09314796643806 137.327 > 44 45 Ba 0.64611701210998 0.90685203356194 0.86665981239411 137.327 > 45 46 Ba 0.35388298789002 0.09314796643806 0.86665981239411 137.327 > 46 47 Ba 0.59314796643806 0.85388298789002 0.36665981239411 137.327 > 47 48 Ba 0.59314796643806 0.14611701210998 0.63334018760589 137.327 > 48 49 Ba 0.40685203356194 0.85388298789002 0.63334018760589 137.327 > 49 50 Ba 0.14611701210998 0.63334018760589 0.59314796643806 137.327 > 50 51 Ba 0.63334018760589 0.40685203356194 0.85388298789002 137.327 > 51 52 Ba 0.63334018760589 0.59314796643806 0.14611701210998 137.327 > 52 53 Ba 0.85388298789002 0.36665981239411 0.59314796643806 137.327 > 53 54 Ba 0.36665981239411 0.59314796643806 0.85388298789002 137.327 > 54 55 Ba 0.85388298789002 0.63334018760589 0.40685203356194 137.327 > 55 56 Ba 0.14611701210998 0.36665981239411 0.40685203356194 137.327 > 56 57 Ba 0.36665981239411 0.40685203356194 0.14611701210998 137.327 > 57 58 Ba 0.35388298789002 0.90685203356194 0.13334018760589 137.327 > 58 59 Ba 0.64611701210998 0.09314796643806 0.13334018760589 137.327 > 59 60 Ba 0.86665981239411 0.35388298789002 0.09314796643806 137.327 > 60 61 Ba 0.13334018760589 0.35388298789002 0.90685203356194 137.327 > 61 62 Ba 0.09314796643806 0.13334018760589 0.64611701210998 137.327 > 62 63 Ba 0.09314796643806 0.86665981239411 0.35388298789002 137.327 > 63 64 Ba 0.40685203356194 0.14611701210998 0.36665981239411 137.327 > 64 65 Ba 0.14612785426562 0.14612785426562 0.14612785426562 137.327 > 65 66 Ba 0.35387214573438 0.64612785426562 0.35387214573438 137.327 > 66 67 Ba 0.64612785426562 0.35387214573438 0.35387214573438 137.327 > 67 68 Ba 0.35387214573438 0.35387214573438 0.64612785426562 137.327 > 68 69 Ba 0.14612785426562 0.85387214573438 0.85387214573438 137.327 > 69 70 Ba 0.85387214573438 0.85387214573438 0.14612785426562 137.327 > 70 71 Ba 0.85387214573438 0.14612785426562 0.85387214573438 137.327 > 71 72 Ba 0.64612785426562 0.64612785426562 0.64612785426562 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9253580 0.0000000 0.0000000 0.0000000 9.9253580 0.0000000 0.0000000 0.0000000 9.9253580 -------------------------- Born effective charges -------------------------- 1 Si 2.2334981 -0.0000000 -0.0065261 -0.0000000 2.1425906 0.0000000 0.0065261 0.0000000 2.2334981 2 Si 2.2334981 -0.0000000 0.0065261 -0.0000000 2.1425906 0.0000000 -0.0065261 0.0000000 2.2334981 3 Si 2.2334981 -0.0065261 0.0000000 0.0065261 2.2334981 0.0000000 0.0000000 0.0000000 2.1425906 4 Si 2.2334981 0.0065261 0.0000000 -0.0065261 2.2334981 0.0000000 0.0000000 0.0000000 2.1425906 5 Si 2.1425906 -0.0000000 0.0000000 -0.0000000 2.2334981 -0.0065261 0.0000000 0.0065261 2.2334981 6 Si 2.2421459 -0.0000000 0.0000000 -0.0000000 2.2421459 0.0000000 0.0000000 0.0000000 2.2421459 7 Si 2.2421459 -0.0000000 0.0000000 -0.0000000 2.2421459 0.0000000 0.0000000 0.0000000 2.2421459 8 Si 2.1425906 -0.0000000 0.0000000 -0.0000000 2.2334981 0.0065261 0.0000000 -0.0065261 2.2334981 9 P -3.4332272 -0.4693623 0.5461595 -0.5200271 -3.1617094 0.4333760 0.5473617 0.3651277 -3.5138404 10 P -3.1617094 -0.5200271 -0.4333760 -0.4693623 -3.4332272 -0.5461595 -0.3651277 -0.5473617 -3.5138404 11 P -3.4332272 0.5461595 0.4693623 0.5473617 -3.5138404 -0.3651277 0.5200271 -0.4333760 -3.1617094 12 P -3.4332272 -0.5461595 -0.4693623 -0.5473617 -3.5138404 -0.3651277 -0.5200271 -0.4333760 -3.1617094 13 P -3.1617094 -0.5200271 0.4333760 -0.4693623 -3.4332272 0.5461595 0.3651277 0.5473617 -3.5138404 14 P -3.4332272 0.5461595 -0.4693623 0.5473617 -3.5138404 0.3651277 -0.5200271 0.4333760 -3.1617094 15 P -3.1617094 0.5200271 -0.4333760 0.4693623 -3.4332272 0.5461595 -0.3651277 0.5473617 -3.5138404 16 P -3.1617094 0.5200271 0.4333760 0.4693623 -3.4332272 -0.5461595 0.3651277 -0.5473617 -3.5138404 17 P -3.4332272 -0.5461595 0.4693623 -0.5473617 -3.5138404 0.3651277 0.5200271 0.4333760 -3.1617094 18 P -3.5138404 -0.3651277 -0.5473617 -0.4333760 -3.1617094 -0.5200271 -0.5461595 -0.4693623 -3.4332272 19 P -3.1617094 -0.4333760 -0.5200271 -0.3651277 -3.5138404 -0.5473617 -0.4693623 -0.5461595 -3.4332272 20 P -3.5138404 -0.3651277 0.5473617 -0.4333760 -3.1617094 0.5200271 0.5461595 0.4693623 -3.4332272 21 P -3.4332272 0.4693623 0.5461595 0.5200271 -3.1617094 -0.4333760 0.5473617 -0.3651277 -3.5138404 22 P -3.5138404 -0.5473617 -0.3651277 -0.5461595 -3.4332272 -0.4693623 -0.4333760 -0.5200271 -3.1617094 23 P -3.5138404 0.5473617 0.3651277 0.5461595 -3.4332272 -0.4693623 0.4333760 -0.5200271 -3.1617094 24 P -3.5138404 0.3651277 -0.5473617 0.4333760 -3.1617094 0.5200271 -0.5461595 0.4693623 -3.4332272 25 P -3.3255265 -0.3537264 -0.4263385 -0.4263385 -3.3255265 -0.3537264 -0.3537264 -0.4263385 -3.3255265 26 P -3.3255265 0.4263385 -0.3537264 0.3537264 -3.3255265 0.4263385 -0.4263385 0.3537264 -3.3255265 27 P -3.3255265 0.4263385 0.3537264 0.3537264 -3.3255265 -0.4263385 0.4263385 -0.3537264 -3.3255265 28 P -3.3255265 -0.4263385 0.3537264 -0.3537264 -3.3255265 0.4263385 0.4263385 0.3537264 -3.3255265 29 P -3.3255265 0.3537264 0.4263385 0.4263385 -3.3255265 -0.3537264 0.3537264 -0.4263385 -3.3255265 30 P -3.3255265 -0.3537264 0.4263385 -0.4263385 -3.3255265 0.3537264 0.3537264 0.4263385 -3.3255265 31 P -3.3255265 0.3537264 -0.4263385 0.4263385 -3.3255265 0.3537264 -0.3537264 0.4263385 -3.3255265 32 P -3.3255265 -0.4263385 -0.3537264 -0.3537264 -3.3255265 -0.4263385 -0.4263385 -0.3537264 -3.3255265 33 P -3.5138404 0.3651277 0.5473617 0.4333760 -3.1617094 -0.5200271 0.5461595 -0.4693623 -3.4332272 34 P -3.1617094 0.4333760 -0.5200271 0.3651277 -3.5138404 0.5473617 -0.4693623 0.5461595 -3.4332272 35 P -3.1617094 0.4333760 0.5200271 0.3651277 -3.5138404 -0.5473617 0.4693623 -0.5461595 -3.4332272 36 P -3.4332272 -0.4693623 -0.5461595 -0.5200271 -3.1617094 -0.4333760 -0.5473617 -0.3651277 -3.5138404 37 P -3.4332272 0.4693623 -0.5461595 0.5200271 -3.1617094 0.4333760 -0.5473617 0.3651277 -3.5138404 38 P -3.5138404 0.5473617 -0.3651277 0.5461595 -3.4332272 0.4693623 -0.4333760 0.5200271 -3.1617094 39 P -3.5138404 -0.5473617 0.3651277 -0.5461595 -3.4332272 0.4693623 0.4333760 0.5200271 -3.1617094 40 P -3.1617094 -0.4333760 0.5200271 -0.3651277 -3.5138404 0.5473617 0.4693623 0.5461595 -3.4332272 41 Ba 2.8853602 -0.4852150 0.5170090 -0.1417452 2.6782145 -0.2433645 0.0555910 -0.4342378 2.8847486 42 Ba 2.8853602 0.4852150 -0.5170090 0.1417452 2.6782145 -0.2433645 -0.0555910 -0.4342378 2.8847486 43 Ba 2.6782145 -0.2433645 -0.1417452 -0.4342378 2.8847486 0.0555910 -0.4852150 0.5170090 2.8853602 44 Ba 2.6782145 0.2433645 -0.1417452 0.4342378 2.8847486 -0.0555910 -0.4852150 -0.5170090 2.8853602 45 Ba 2.8847486 0.0555910 -0.4342378 0.5170090 2.8853602 -0.4852150 -0.2433645 -0.1417452 2.6782145 46 Ba 2.8847486 0.0555910 0.4342378 0.5170090 2.8853602 0.4852150 0.2433645 0.1417452 2.6782145 47 Ba 2.8853602 0.5170090 0.4852150 0.0555910 2.8847486 0.4342378 0.1417452 0.2433645 2.6782145 48 Ba 2.8853602 -0.5170090 -0.4852150 -0.0555910 2.8847486 0.4342378 -0.1417452 0.2433645 2.6782145 49 Ba 2.8853602 -0.5170090 0.4852150 -0.0555910 2.8847486 -0.4342378 0.1417452 -0.2433645 2.6782145 50 Ba 2.8847486 0.4342378 -0.0555910 0.2433645 2.6782145 -0.1417452 -0.5170090 -0.4852150 2.8853602 51 Ba 2.6782145 0.1417452 -0.2433645 0.4852150 2.8853602 -0.5170090 -0.4342378 -0.0555910 2.8847486 52 Ba 2.6782145 -0.1417452 0.2433645 -0.4852150 2.8853602 -0.5170090 0.4342378 -0.0555910 2.8847486 53 Ba 2.8847486 0.4342378 0.0555910 0.2433645 2.6782145 0.1417452 0.5170090 0.4852150 2.8853602 54 Ba 2.6782145 0.1417452 0.2433645 0.4852150 2.8853602 0.5170090 0.4342378 0.0555910 2.8847486 55 Ba 2.8847486 -0.4342378 -0.0555910 -0.2433645 2.6782145 0.1417452 -0.5170090 0.4852150 2.8853602 56 Ba 2.8847486 -0.4342378 0.0555910 -0.2433645 2.6782145 -0.1417452 0.5170090 -0.4852150 2.8853602 57 Ba 2.6782145 -0.1417452 -0.2433645 -0.4852150 2.8853602 0.5170090 -0.4342378 0.0555910 2.8847486 58 Ba 2.8847486 -0.0555910 -0.4342378 -0.5170090 2.8853602 0.4852150 -0.2433645 0.1417452 2.6782145 59 Ba 2.8847486 -0.0555910 0.4342378 -0.5170090 2.8853602 -0.4852150 0.2433645 -0.1417452 2.6782145 60 Ba 2.6782145 0.2433645 0.1417452 0.4342378 2.8847486 0.0555910 0.4852150 0.5170090 2.8853602 61 Ba 2.6782145 -0.2433645 0.1417452 -0.4342378 2.8847486 -0.0555910 0.4852150 -0.5170090 2.8853602 62 Ba 2.8853602 -0.4852150 -0.5170090 -0.1417452 2.6782145 0.2433645 -0.0555910 0.4342378 2.8847486 63 Ba 2.8853602 0.4852150 0.5170090 0.1417452 2.6782145 0.2433645 0.0555910 0.4342378 2.8847486 64 Ba 2.8853602 0.5170090 -0.4852150 0.0555910 2.8847486 -0.4342378 -0.1417452 -0.2433645 2.6782145 65 Ba 2.7730472 0.0937894 0.5346330 0.5346330 2.7730472 0.0937894 0.0937894 0.5346330 2.7730472 66 Ba 2.7730472 -0.5346330 0.0937894 -0.0937894 2.7730472 -0.5346330 0.5346330 -0.0937894 2.7730472 67 Ba 2.7730472 -0.5346330 -0.0937894 -0.0937894 2.7730472 0.5346330 -0.5346330 0.0937894 2.7730472 68 Ba 2.7730472 0.5346330 -0.0937894 0.0937894 2.7730472 -0.5346330 -0.5346330 -0.0937894 2.7730472 69 Ba 2.7730472 -0.0937894 -0.5346330 -0.5346330 2.7730472 0.0937894 -0.0937894 0.5346330 2.7730472 70 Ba 2.7730472 0.0937894 -0.5346330 0.5346330 2.7730472 -0.0937894 -0.0937894 -0.5346330 2.7730472 71 Ba 2.7730472 -0.0937894 0.5346330 -0.5346330 2.7730472 -0.0937894 0.0937894 -0.5346330 2.7730472 72 Ba 2.7730472 0.5346330 0.0937894 0.0937894 2.7730472 0.5346330 0.5346330 0.0937894 2.7730472 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 6, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 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 (yxz) 0.00000000 (xyz) 0.00000000 (xzy) 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 00:26:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:26:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.957026160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.957026160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.957026160000000 Atomic positions (fractional): 1 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 2 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 3 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 4 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 5 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 6 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 8 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 9 P 0.89819582548968 0.39110513673943 0.34653894998298 30.974 10 P 0.10889486326057 0.60180417451032 0.84653894998298 30.974 11 P 0.60180417451032 0.15346105001702 0.89110513673943 30.974 12 P 0.60180417451032 0.84653894998298 0.10889486326057 30.974 13 P 0.89110513673943 0.39819582548968 0.84653894998298 30.974 14 P 0.39819582548968 0.84653894998298 0.89110513673943 30.974 15 P 0.89110513673943 0.60180417451032 0.15346105001702 30.974 16 P 0.10889486326057 0.39819582548968 0.15346105001702 30.974 17 P 0.39819582548968 0.15346105001702 0.10889486326057 30.974 18 P 0.84653894998298 0.10889486326057 0.60180417451032 30.974 19 P 0.60889486326057 0.34653894998298 0.10180417451032 30.974 20 P 0.15346105001702 0.89110513673943 0.60180417451032 30.974 21 P 0.10180417451032 0.39110513673943 0.65346105001702 30.974 22 P 0.34653894998298 0.10180417451032 0.60889486326057 30.974 23 P 0.34653894998298 0.89819582548968 0.39110513673943 30.974 24 P 0.15346105001702 0.10889486326057 0.39819582548968 30.974 25 P 0.89786727053638 0.89786727053638 0.89786727053638 30.974 26 P 0.60213272946362 0.39786727053638 0.60213272946362 30.974 27 P 0.39786727053638 0.60213272946362 0.60213272946362 30.974 28 P 0.60213272946362 0.60213272946362 0.39786727053638 30.974 29 P 0.89786727053638 0.10213272946362 0.10213272946362 30.974 30 P 0.10213272946362 0.10213272946362 0.89786727053638 30.974 31 P 0.10213272946362 0.89786727053638 0.10213272946362 30.974 32 P 0.39786727053638 0.39786727053638 0.39786727053638 30.974 33 P 0.84653894998298 0.89110513673943 0.39819582548968 30.974 34 P 0.39110513673943 0.34653894998298 0.89819582548968 30.974 35 P 0.60889486326057 0.65346105001702 0.89819582548968 30.974 36 P 0.10180417451032 0.60889486326057 0.34653894998298 30.974 37 P 0.89819582548968 0.60889486326057 0.65346105001702 30.974 38 P 0.65346105001702 0.10180417451032 0.39110513673943 30.974 39 P 0.65346105001702 0.89819582548968 0.60889486326057 30.974 40 P 0.39110513673943 0.65346105001702 0.10180417451032 30.974 41 Ba 0.90685203356194 0.86665981239411 0.64611701210998 137.327 42 Ba 0.90685203356194 0.13334018760589 0.35388298789002 137.327 43 Ba 0.86665981239411 0.64611701210998 0.90685203356194 137.327 44 Ba 0.13334018760589 0.64611701210998 0.09314796643806 137.327 45 Ba 0.64611701210998 0.90685203356194 0.86665981239411 137.327 46 Ba 0.35388298789002 0.09314796643806 0.86665981239411 137.327 47 Ba 0.59314796643806 0.85388298789002 0.36665981239411 137.327 48 Ba 0.59314796643806 0.14611701210998 0.63334018760589 137.327 49 Ba 0.40685203356194 0.85388298789002 0.63334018760589 137.327 50 Ba 0.14611701210998 0.63334018760589 0.59314796643806 137.327 51 Ba 0.63334018760589 0.40685203356194 0.85388298789002 137.327 52 Ba 0.63334018760589 0.59314796643806 0.14611701210998 137.327 53 Ba 0.85388298789002 0.36665981239411 0.59314796643806 137.327 54 Ba 0.36665981239411 0.59314796643806 0.85388298789002 137.327 55 Ba 0.85388298789002 0.63334018760589 0.40685203356194 137.327 56 Ba 0.14611701210998 0.36665981239411 0.40685203356194 137.327 57 Ba 0.36665981239411 0.40685203356194 0.14611701210998 137.327 58 Ba 0.35388298789002 0.90685203356194 0.13334018760589 137.327 59 Ba 0.64611701210998 0.09314796643806 0.13334018760589 137.327 60 Ba 0.86665981239411 0.35388298789002 0.09314796643806 137.327 61 Ba 0.13334018760589 0.35388298789002 0.90685203356194 137.327 62 Ba 0.09314796643806 0.13334018760589 0.64611701210998 137.327 63 Ba 0.09314796643806 0.86665981239411 0.35388298789002 137.327 64 Ba 0.40685203356194 0.14611701210998 0.36665981239411 137.327 65 Ba 0.14612785426562 0.14612785426562 0.14612785426562 137.327 66 Ba 0.35387214573438 0.64612785426562 0.35387214573438 137.327 67 Ba 0.64612785426562 0.35387214573438 0.35387214573438 137.327 68 Ba 0.35387214573438 0.35387214573438 0.64612785426562 137.327 69 Ba 0.14612785426562 0.85387214573438 0.85387214573438 137.327 70 Ba 0.85387214573438 0.85387214573438 0.14612785426562 137.327 71 Ba 0.85387214573438 0.14612785426562 0.85387214573438 137.327 72 Ba 0.64612785426562 0.64612785426562 0.64612785426562 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.957026160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.957026160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.957026160000000 Atomic positions (fractional): 1 Si 0.50000000000000 0.75000000000000 0.00000000000000 28.085 > 1 2 Si 0.50000000000000 0.25000000000000 0.00000000000000 28.085 > 2 3 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 3 4 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 4 5 Si 0.25000000000000 0.00000000000000 0.50000000000000 28.085 > 5 6 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 6 7 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 7 8 Si 0.75000000000000 0.00000000000000 0.50000000000000 28.085 > 8 9 P 0.89819582548968 0.39110513673943 0.34653894998298 30.974 > 9 10 P 0.10889486326057 0.60180417451032 0.84653894998298 30.974 > 10 11 P 0.60180417451032 0.15346105001702 0.89110513673943 30.974 > 11 12 P 0.60180417451032 0.84653894998298 0.10889486326057 30.974 > 12 13 P 0.89110513673943 0.39819582548968 0.84653894998298 30.974 > 13 14 P 0.39819582548968 0.84653894998298 0.89110513673943 30.974 > 14 15 P 0.89110513673943 0.60180417451032 0.15346105001702 30.974 > 15 16 P 0.10889486326057 0.39819582548968 0.15346105001702 30.974 > 16 17 P 0.39819582548968 0.15346105001702 0.10889486326057 30.974 > 17 18 P 0.84653894998298 0.10889486326057 0.60180417451032 30.974 > 18 19 P 0.60889486326057 0.34653894998298 0.10180417451032 30.974 > 19 20 P 0.15346105001702 0.89110513673943 0.60180417451032 30.974 > 20 21 P 0.10180417451032 0.39110513673943 0.65346105001702 30.974 > 21 22 P 0.34653894998298 0.10180417451032 0.60889486326057 30.974 > 22 23 P 0.34653894998298 0.89819582548968 0.39110513673943 30.974 > 23 24 P 0.15346105001702 0.10889486326057 0.39819582548968 30.974 > 24 25 P 0.89786727053638 0.89786727053638 0.89786727053638 30.974 > 25 26 P 0.60213272946362 0.39786727053638 0.60213272946362 30.974 > 26 27 P 0.39786727053638 0.60213272946362 0.60213272946362 30.974 > 27 28 P 0.60213272946362 0.60213272946362 0.39786727053638 30.974 > 28 29 P 0.89786727053638 0.10213272946362 0.10213272946362 30.974 > 29 30 P 0.10213272946362 0.10213272946362 0.89786727053638 30.974 > 30 31 P 0.10213272946362 0.89786727053638 0.10213272946362 30.974 > 31 32 P 0.39786727053638 0.39786727053638 0.39786727053638 30.974 > 32 33 P 0.84653894998298 0.89110513673943 0.39819582548968 30.974 > 33 34 P 0.39110513673943 0.34653894998298 0.89819582548968 30.974 > 34 35 P 0.60889486326057 0.65346105001702 0.89819582548968 30.974 > 35 36 P 0.10180417451032 0.60889486326057 0.34653894998298 30.974 > 36 37 P 0.89819582548968 0.60889486326057 0.65346105001702 30.974 > 37 38 P 0.65346105001702 0.10180417451032 0.39110513673943 30.974 > 38 39 P 0.65346105001702 0.89819582548968 0.60889486326057 30.974 > 39 40 P 0.39110513673943 0.65346105001702 0.10180417451032 30.974 > 40 41 Ba 0.90685203356194 0.86665981239411 0.64611701210998 137.327 > 41 42 Ba 0.90685203356194 0.13334018760589 0.35388298789002 137.327 > 42 43 Ba 0.86665981239411 0.64611701210998 0.90685203356194 137.327 > 43 44 Ba 0.13334018760589 0.64611701210998 0.09314796643806 137.327 > 44 45 Ba 0.64611701210998 0.90685203356194 0.86665981239411 137.327 > 45 46 Ba 0.35388298789002 0.09314796643806 0.86665981239411 137.327 > 46 47 Ba 0.59314796643806 0.85388298789002 0.36665981239411 137.327 > 47 48 Ba 0.59314796643806 0.14611701210998 0.63334018760589 137.327 > 48 49 Ba 0.40685203356194 0.85388298789002 0.63334018760589 137.327 > 49 50 Ba 0.14611701210998 0.63334018760589 0.59314796643806 137.327 > 50 51 Ba 0.63334018760589 0.40685203356194 0.85388298789002 137.327 > 51 52 Ba 0.63334018760589 0.59314796643806 0.14611701210998 137.327 > 52 53 Ba 0.85388298789002 0.36665981239411 0.59314796643806 137.327 > 53 54 Ba 0.36665981239411 0.59314796643806 0.85388298789002 137.327 > 54 55 Ba 0.85388298789002 0.63334018760589 0.40685203356194 137.327 > 55 56 Ba 0.14611701210998 0.36665981239411 0.40685203356194 137.327 > 56 57 Ba 0.36665981239411 0.40685203356194 0.14611701210998 137.327 > 57 58 Ba 0.35388298789002 0.90685203356194 0.13334018760589 137.327 > 58 59 Ba 0.64611701210998 0.09314796643806 0.13334018760589 137.327 > 59 60 Ba 0.86665981239411 0.35388298789002 0.09314796643806 137.327 > 60 61 Ba 0.13334018760589 0.35388298789002 0.90685203356194 137.327 > 61 62 Ba 0.09314796643806 0.13334018760589 0.64611701210998 137.327 > 62 63 Ba 0.09314796643806 0.86665981239411 0.35388298789002 137.327 > 63 64 Ba 0.40685203356194 0.14611701210998 0.36665981239411 137.327 > 64 65 Ba 0.14612785426562 0.14612785426562 0.14612785426562 137.327 > 65 66 Ba 0.35387214573438 0.64612785426562 0.35387214573438 137.327 > 66 67 Ba 0.64612785426562 0.35387214573438 0.35387214573438 137.327 > 67 68 Ba 0.35387214573438 0.35387214573438 0.64612785426562 137.327 > 68 69 Ba 0.14612785426562 0.85387214573438 0.85387214573438 137.327 > 69 70 Ba 0.85387214573438 0.85387214573438 0.14612785426562 137.327 > 70 71 Ba 0.85387214573438 0.14612785426562 0.85387214573438 137.327 > 71 72 Ba 0.64612785426562 0.64612785426562 0.64612785426562 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.9253580 0.0000000 0.0000000 0.0000000 9.9253580 0.0000000 0.0000000 0.0000000 9.9253580 -------------------------- Born effective charges -------------------------- 1 Si 2.2334981 -0.0000000 -0.0065261 -0.0000000 2.1425906 0.0000000 0.0065261 0.0000000 2.2334981 2 Si 2.2334981 -0.0000000 0.0065261 -0.0000000 2.1425906 0.0000000 -0.0065261 0.0000000 2.2334981 3 Si 2.2334981 -0.0065261 0.0000000 0.0065261 2.2334981 0.0000000 0.0000000 0.0000000 2.1425906 4 Si 2.2334981 0.0065261 0.0000000 -0.0065261 2.2334981 0.0000000 0.0000000 0.0000000 2.1425906 5 Si 2.1425906 -0.0000000 0.0000000 -0.0000000 2.2334981 -0.0065261 0.0000000 0.0065261 2.2334981 6 Si 2.2421459 -0.0000000 0.0000000 -0.0000000 2.2421459 0.0000000 0.0000000 0.0000000 2.2421459 7 Si 2.2421459 -0.0000000 0.0000000 -0.0000000 2.2421459 0.0000000 0.0000000 0.0000000 2.2421459 8 Si 2.1425906 -0.0000000 0.0000000 -0.0000000 2.2334981 0.0065261 0.0000000 -0.0065261 2.2334981 9 P -3.4332272 -0.4693623 0.5461595 -0.5200271 -3.1617094 0.4333760 0.5473617 0.3651277 -3.5138404 10 P -3.1617094 -0.5200271 -0.4333760 -0.4693623 -3.4332272 -0.5461595 -0.3651277 -0.5473617 -3.5138404 11 P -3.4332272 0.5461595 0.4693623 0.5473617 -3.5138404 -0.3651277 0.5200271 -0.4333760 -3.1617094 12 P -3.4332272 -0.5461595 -0.4693623 -0.5473617 -3.5138404 -0.3651277 -0.5200271 -0.4333760 -3.1617094 13 P -3.1617094 -0.5200271 0.4333760 -0.4693623 -3.4332272 0.5461595 0.3651277 0.5473617 -3.5138404 14 P -3.4332272 0.5461595 -0.4693623 0.5473617 -3.5138404 0.3651277 -0.5200271 0.4333760 -3.1617094 15 P -3.1617094 0.5200271 -0.4333760 0.4693623 -3.4332272 0.5461595 -0.3651277 0.5473617 -3.5138404 16 P -3.1617094 0.5200271 0.4333760 0.4693623 -3.4332272 -0.5461595 0.3651277 -0.5473617 -3.5138404 17 P -3.4332272 -0.5461595 0.4693623 -0.5473617 -3.5138404 0.3651277 0.5200271 0.4333760 -3.1617094 18 P -3.5138404 -0.3651277 -0.5473617 -0.4333760 -3.1617094 -0.5200271 -0.5461595 -0.4693623 -3.4332272 19 P -3.1617094 -0.4333760 -0.5200271 -0.3651277 -3.5138404 -0.5473617 -0.4693623 -0.5461595 -3.4332272 20 P -3.5138404 -0.3651277 0.5473617 -0.4333760 -3.1617094 0.5200271 0.5461595 0.4693623 -3.4332272 21 P -3.4332272 0.4693623 0.5461595 0.5200271 -3.1617094 -0.4333760 0.5473617 -0.3651277 -3.5138404 22 P -3.5138404 -0.5473617 -0.3651277 -0.5461595 -3.4332272 -0.4693623 -0.4333760 -0.5200271 -3.1617094 23 P -3.5138404 0.5473617 0.3651277 0.5461595 -3.4332272 -0.4693623 0.4333760 -0.5200271 -3.1617094 24 P -3.5138404 0.3651277 -0.5473617 0.4333760 -3.1617094 0.5200271 -0.5461595 0.4693623 -3.4332272 25 P -3.3255265 -0.3537264 -0.4263385 -0.4263385 -3.3255265 -0.3537264 -0.3537264 -0.4263385 -3.3255265 26 P -3.3255265 0.4263385 -0.3537264 0.3537264 -3.3255265 0.4263385 -0.4263385 0.3537264 -3.3255265 27 P -3.3255265 0.4263385 0.3537264 0.3537264 -3.3255265 -0.4263385 0.4263385 -0.3537264 -3.3255265 28 P -3.3255265 -0.4263385 0.3537264 -0.3537264 -3.3255265 0.4263385 0.4263385 0.3537264 -3.3255265 29 P -3.3255265 0.3537264 0.4263385 0.4263385 -3.3255265 -0.3537264 0.3537264 -0.4263385 -3.3255265 30 P -3.3255265 -0.3537264 0.4263385 -0.4263385 -3.3255265 0.3537264 0.3537264 0.4263385 -3.3255265 31 P -3.3255265 0.3537264 -0.4263385 0.4263385 -3.3255265 0.3537264 -0.3537264 0.4263385 -3.3255265 32 P -3.3255265 -0.4263385 -0.3537264 -0.3537264 -3.3255265 -0.4263385 -0.4263385 -0.3537264 -3.3255265 33 P -3.5138404 0.3651277 0.5473617 0.4333760 -3.1617094 -0.5200271 0.5461595 -0.4693623 -3.4332272 34 P -3.1617094 0.4333760 -0.5200271 0.3651277 -3.5138404 0.5473617 -0.4693623 0.5461595 -3.4332272 35 P -3.1617094 0.4333760 0.5200271 0.3651277 -3.5138404 -0.5473617 0.4693623 -0.5461595 -3.4332272 36 P -3.4332272 -0.4693623 -0.5461595 -0.5200271 -3.1617094 -0.4333760 -0.5473617 -0.3651277 -3.5138404 37 P -3.4332272 0.4693623 -0.5461595 0.5200271 -3.1617094 0.4333760 -0.5473617 0.3651277 -3.5138404 38 P -3.5138404 0.5473617 -0.3651277 0.5461595 -3.4332272 0.4693623 -0.4333760 0.5200271 -3.1617094 39 P -3.5138404 -0.5473617 0.3651277 -0.5461595 -3.4332272 0.4693623 0.4333760 0.5200271 -3.1617094 40 P -3.1617094 -0.4333760 0.5200271 -0.3651277 -3.5138404 0.5473617 0.4693623 0.5461595 -3.4332272 41 Ba 2.8853602 -0.4852150 0.5170090 -0.1417452 2.6782145 -0.2433645 0.0555910 -0.4342378 2.8847486 42 Ba 2.8853602 0.4852150 -0.5170090 0.1417452 2.6782145 -0.2433645 -0.0555910 -0.4342378 2.8847486 43 Ba 2.6782145 -0.2433645 -0.1417452 -0.4342378 2.8847486 0.0555910 -0.4852150 0.5170090 2.8853602 44 Ba 2.6782145 0.2433645 -0.1417452 0.4342378 2.8847486 -0.0555910 -0.4852150 -0.5170090 2.8853602 45 Ba 2.8847486 0.0555910 -0.4342378 0.5170090 2.8853602 -0.4852150 -0.2433645 -0.1417452 2.6782145 46 Ba 2.8847486 0.0555910 0.4342378 0.5170090 2.8853602 0.4852150 0.2433645 0.1417452 2.6782145 47 Ba 2.8853602 0.5170090 0.4852150 0.0555910 2.8847486 0.4342378 0.1417452 0.2433645 2.6782145 48 Ba 2.8853602 -0.5170090 -0.4852150 -0.0555910 2.8847486 0.4342378 -0.1417452 0.2433645 2.6782145 49 Ba 2.8853602 -0.5170090 0.4852150 -0.0555910 2.8847486 -0.4342378 0.1417452 -0.2433645 2.6782145 50 Ba 2.8847486 0.4342378 -0.0555910 0.2433645 2.6782145 -0.1417452 -0.5170090 -0.4852150 2.8853602 51 Ba 2.6782145 0.1417452 -0.2433645 0.4852150 2.8853602 -0.5170090 -0.4342378 -0.0555910 2.8847486 52 Ba 2.6782145 -0.1417452 0.2433645 -0.4852150 2.8853602 -0.5170090 0.4342378 -0.0555910 2.8847486 53 Ba 2.8847486 0.4342378 0.0555910 0.2433645 2.6782145 0.1417452 0.5170090 0.4852150 2.8853602 54 Ba 2.6782145 0.1417452 0.2433645 0.4852150 2.8853602 0.5170090 0.4342378 0.0555910 2.8847486 55 Ba 2.8847486 -0.4342378 -0.0555910 -0.2433645 2.6782145 0.1417452 -0.5170090 0.4852150 2.8853602 56 Ba 2.8847486 -0.4342378 0.0555910 -0.2433645 2.6782145 -0.1417452 0.5170090 -0.4852150 2.8853602 57 Ba 2.6782145 -0.1417452 -0.2433645 -0.4852150 2.8853602 0.5170090 -0.4342378 0.0555910 2.8847486 58 Ba 2.8847486 -0.0555910 -0.4342378 -0.5170090 2.8853602 0.4852150 -0.2433645 0.1417452 2.6782145 59 Ba 2.8847486 -0.0555910 0.4342378 -0.5170090 2.8853602 -0.4852150 0.2433645 -0.1417452 2.6782145 60 Ba 2.6782145 0.2433645 0.1417452 0.4342378 2.8847486 0.0555910 0.4852150 0.5170090 2.8853602 61 Ba 2.6782145 -0.2433645 0.1417452 -0.4342378 2.8847486 -0.0555910 0.4852150 -0.5170090 2.8853602 62 Ba 2.8853602 -0.4852150 -0.5170090 -0.1417452 2.6782145 0.2433645 -0.0555910 0.4342378 2.8847486 63 Ba 2.8853602 0.4852150 0.5170090 0.1417452 2.6782145 0.2433645 0.0555910 0.4342378 2.8847486 64 Ba 2.8853602 0.5170090 -0.4852150 0.0555910 2.8847486 -0.4342378 -0.1417452 -0.2433645 2.6782145 65 Ba 2.7730472 0.0937894 0.5346330 0.5346330 2.7730472 0.0937894 0.0937894 0.5346330 2.7730472 66 Ba 2.7730472 -0.5346330 0.0937894 -0.0937894 2.7730472 -0.5346330 0.5346330 -0.0937894 2.7730472 67 Ba 2.7730472 -0.5346330 -0.0937894 -0.0937894 2.7730472 0.5346330 -0.5346330 0.0937894 2.7730472 68 Ba 2.7730472 0.5346330 -0.0937894 0.0937894 2.7730472 -0.5346330 -0.5346330 -0.0937894 2.7730472 69 Ba 2.7730472 -0.0937894 -0.5346330 -0.5346330 2.7730472 0.0937894 -0.0937894 0.5346330 2.7730472 70 Ba 2.7730472 0.0937894 -0.5346330 0.5346330 2.7730472 -0.0937894 -0.0937894 -0.5346330 2.7730472 71 Ba 2.7730472 -0.0937894 0.5346330 -0.5346330 2.7730472 -0.0937894 0.0937894 -0.5346330 2.7730472 72 Ba 2.7730472 0.5346330 0.0937894 0.0937894 2.7730472 0.5346330 0.5346330 0.0937894 2.7730472 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxz) 0.00000000 (xyz) 0.00000000 (xzy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.32, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 -0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 -0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.509 ( -0.000 -0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.529 ( -0.000 -0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.825 ( -0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 -0.000 0.000) 0.000 1.827 ( -0.000 -0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.834 ( -0.000 -0.000 0.000) 0.000 1.834 ( -0.000 -0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 -0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 -0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 1.902 ( -0.000 -0.000 0.000) 0.000 1.902 ( -0.000 -0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 1.927 ( -0.000 -0.000 0.000) 0.000 1.927 ( 0.000 -0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.973 ( -0.000 -0.000 0.000) 0.000 1.973 ( -0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.000 ( -0.000 -0.000 0.000) 0.000 2.035 ( -0.000 0.000 0.000) 0.000 2.035 ( -0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 -0.000 0.000) 0.000 2.115 ( 0.000 -0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 -0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 -0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 -0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 -0.000 0.000) 0.000 2.285 ( -0.000 -0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 -0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 -0.000 0.000) 0.000 2.480 ( -0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.517 ( -0.000 0.000 0.000) 0.000 2.517 ( 0.000 -0.000 0.000) 0.000 2.517 ( 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 2.581 ( 0.000 0.000 0.000) 0.000 2.581 ( -0.000 0.000 0.000) 0.000 2.581 ( -0.000 -0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.706 ( -0.000 -0.000 0.000) 0.000 2.706 ( -0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.792 ( -0.000 -0.000 0.000) 0.000 2.792 ( 0.000 -0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 -0.000 0.000) 0.000 2.846 ( -0.000 -0.000 0.000) 0.000 2.846 ( -0.000 0.000 0.000) 0.000 2.846 ( -0.000 -0.000 0.000) 0.000 2.851 ( 0.000 -0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 -0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 -0.000 0.000) 0.000 3.897 ( 0.000 -0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 4.059 ( -0.000 0.000 0.000) 0.000 4.059 ( -0.000 -0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 -0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 -0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.210 ( -0.000 -0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 -0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.390 ( -0.000 0.000 0.000) 0.000 4.390 ( 0.000 0.000 0.000) 0.000 4.390 ( -0.000 -0.000 0.000) 0.000 4.401 ( 0.000 0.000 0.000) 0.000 4.401 ( 0.000 -0.000 0.000) 0.000 4.401 ( -0.000 0.000 0.000) 0.000 4.468 ( 0.000 -0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 -0.000 0.000) 0.000 4.522 ( 0.000 -0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 -0.000 0.000) 0.000 4.615 ( 0.000 -0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.745 ( -0.000 -0.000 0.000) 0.000 4.745 ( -0.000 -0.000 0.000) 0.000 4.819 ( 0.000 -0.000 0.000) 0.000 4.819 ( 0.000 0.000 0.000) 0.000 4.819 ( 0.000 -0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 -0.000 0.000) 0.000 5.246 ( -0.000 -0.000 0.000) 0.000 5.246 ( -0.000 -0.000 0.000) 0.000 5.444 ( 0.000 0.000 0.000) 0.000 5.444 ( 0.000 -0.000 0.000) 0.000 5.444 ( 0.000 -0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 -0.000 0.000) 0.000 5.748 ( -0.000 -0.000 0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 5.797 ( 0.000 0.000 0.000) 0.000 5.797 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 -0.000 0.000) 0.000 5.961 ( 0.000 0.000 0.000) 0.000 5.961 ( 0.000 -0.000 0.000) 0.000 6.106 ( 0.000 0.000 0.000) 0.000 6.713 ( 0.000 -0.000 0.000) 0.000 6.713 ( 0.000 0.000 0.000) 0.000 6.713 ( 0.000 0.000 0.000) 0.000 6.716 ( 0.000 -0.000 0.000) 0.000 6.716 ( 0.000 0.000 0.000) 0.000 6.716 ( -0.000 0.000 0.000) 0.000 6.868 ( 0.000 0.000 0.000) 0.000 6.868 ( 0.000 -0.000 0.000) 0.000 6.868 ( 0.000 0.000 0.000) 0.000 6.878 ( 0.000 0.000 0.000) 0.000 6.878 ( 0.000 0.000 0.000) 0.000 6.878 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 6.957 ( 0.000 -0.000 0.000) 0.000 6.957 ( 0.000 0.000 0.000) 0.000 6.957 ( 0.000 0.000 0.000) 0.000 6.996 ( 0.000 0.000 0.000) 0.000 6.996 ( 0.000 0.000 0.000) 0.000 6.996 ( 0.000 0.000 0.000) 0.000 7.049 ( -0.000 -0.000 0.000) 0.000 7.049 ( -0.000 -0.000 0.000) 0.000 7.049 ( 0.000 0.000 0.000) 0.000 7.077 ( -0.000 -0.000 0.000) 0.000 9.727 ( 0.000 0.000 0.000) 0.000 9.800 ( 0.000 0.000 0.000) 0.000 9.800 ( 0.000 0.000 0.000) 0.000 9.888 ( -0.000 -0.000 0.000) 0.000 9.888 ( 0.000 -0.000 0.000) 0.000 9.888 ( 0.000 0.000 0.000) 0.000 9.924 ( 0.000 -0.000 0.000) 0.000 9.953 ( 0.000 0.000 0.000) 0.000 11.565 ( 0.000 -0.000 0.000) 0.000 11.565 ( 0.000 0.000 0.000) 0.000 11.565 ( 0.000 0.000 0.000) 0.000 11.631 ( -0.000 0.000 0.000) 0.000 11.631 ( 0.000 0.000 0.000) 0.000 11.631 ( 0.000 0.000 0.000) 0.000 11.728 ( 0.000 0.000 0.000) 0.000 11.728 ( -0.000 -0.000 0.000) 0.000 11.728 ( -0.000 -0.000 0.000) 0.000 11.783 ( -0.000 -0.000 0.000) 0.000 11.783 ( -0.000 -0.000 0.000) 0.000 11.783 ( 0.000 0.000 0.000) 0.000 11.804 ( 0.000 0.000 0.000) 0.000 11.804 ( 0.000 0.000 0.000) 0.000 11.804 ( 0.000 0.000 0.000) 0.000 11.824 ( -0.000 -0.000 0.000) 0.000 11.824 ( -0.000 -0.000 0.000) 0.000 11.897 ( 0.000 -0.000 0.000) 0.000 11.986 ( 0.000 0.000 0.000) 0.000 11.986 ( 0.000 0.000 0.000) 0.000 11.986 ( 0.000 -0.000 0.000) 0.000 12.308 ( -0.000 -0.000 0.000) 0.000 12.308 ( -0.000 -0.000 0.000) 0.000 12.308 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 20.285 0.000 0.000) 20.285 0.401 ( 20.285 0.000 0.000) 20.285 0.847 ( 42.338 0.000 0.000) 42.338 1.070 ( -12.136 0.000 0.000) 12.136 1.070 ( -12.136 0.000 0.000) 12.136 1.293 ( 6.203 0.000 0.000) 6.203 1.293 ( 6.203 0.000 0.000) 6.203 1.360 ( 11.383 0.000 0.000) 11.383 1.360 ( 14.645 0.000 0.000) 14.645 1.509 ( 4.413 0.000 0.000) 4.413 1.509 ( 4.413 0.000 0.000) 4.413 1.538 ( 2.749 0.000 0.000) 2.749 1.569 ( 3.986 0.000 0.000) 3.986 1.612 ( 1.414 0.000 0.000) 1.414 1.612 ( 1.414 0.000 0.000) 1.414 1.719 ( -5.251 0.000 0.000) 5.251 1.753 ( -4.155 0.000 0.000) 4.155 1.753 ( -4.155 0.000 0.000) 4.155 1.762 ( -3.661 0.000 0.000) 3.661 1.794 ( -5.741 0.000 0.000) 5.741 1.805 ( -4.082 0.000 0.000) 4.082 1.805 ( -4.082 0.000 0.000) 4.082 1.825 ( -5.968 0.000 0.000) 5.968 1.836 ( -1.618 0.000 0.000) 1.618 1.836 ( -1.618 0.000 0.000) 1.618 1.845 ( -0.964 0.000 0.000) 0.964 1.845 ( -0.964 0.000 0.000) 0.964 1.874 ( 0.400 0.000 0.000) 0.400 1.909 ( 2.447 0.000 0.000) 2.447 1.910 ( 1.585 0.000 0.000) 1.585 1.910 ( 1.585 0.000 0.000) 1.585 1.918 ( 0.967 0.000 0.000) 0.967 1.926 ( 2.134 0.000 0.000) 2.134 1.938 ( -0.840 0.000 0.000) 0.840 1.959 ( 2.293 0.000 0.000) 2.293 1.959 ( 2.293 0.000 0.000) 2.293 1.967 ( 2.320 0.000 0.000) 2.320 1.975 ( -1.275 0.000 0.000) 1.275 1.987 ( -1.602 0.000 0.000) 1.602 1.987 ( -1.602 0.000 0.000) 1.602 1.988 ( 0.883 0.000 0.000) 0.883 2.004 ( 0.733 0.000 0.000) 0.733 2.049 ( -0.119 0.000 0.000) 0.119 2.049 ( -0.119 0.000 0.000) 0.119 2.058 ( -0.578 0.000 0.000) 0.578 2.077 ( 3.239 0.000 0.000) 3.239 2.090 ( -0.286 0.000 0.000) 0.286 2.119 ( -0.011 0.000 0.000) 0.011 2.119 ( -0.011 0.000 0.000) 0.011 2.153 ( 0.206 0.000 0.000) 0.206 2.153 ( 0.206 0.000 0.000) 0.206 2.157 ( -3.113 0.000 0.000) 3.113 2.158 ( -1.400 0.000 0.000) 1.400 2.213 ( -2.627 0.000 0.000) 2.627 2.213 ( -2.627 0.000 0.000) 2.627 2.246 ( -7.964 0.000 0.000) 7.964 2.274 ( -3.622 0.000 0.000) 3.622 2.283 ( -16.608 0.000 0.000) 16.608 2.284 ( 2.403 0.000 0.000) 2.403 2.306 ( 3.023 0.000 0.000) 3.023 2.306 ( 3.023 0.000 0.000) 3.023 2.321 ( -6.390 0.000 0.000) 6.390 2.404 ( -1.372 0.000 0.000) 1.372 2.417 ( -4.052 0.000 0.000) 4.052 2.474 ( -1.874 0.000 0.000) 1.874 2.474 ( -1.874 0.000 0.000) 1.874 2.552 ( 3.661 0.000 0.000) 3.661 2.553 ( 8.463 0.000 0.000) 8.463 2.562 ( 3.750 0.000 0.000) 3.750 2.562 ( 3.750 0.000 0.000) 3.750 2.601 ( 2.118 0.000 0.000) 2.118 2.601 ( 2.118 0.000 0.000) 2.118 2.629 ( 5.142 0.000 0.000) 5.142 2.658 ( 3.164 0.000 0.000) 3.164 2.676 ( -0.554 0.000 0.000) 0.554 2.693 ( -0.752 0.000 0.000) 0.752 2.693 ( -0.752 0.000 0.000) 0.752 2.724 ( 1.117 0.000 0.000) 1.117 2.774 ( -2.044 0.000 0.000) 2.044 2.774 ( -2.044 0.000 0.000) 2.044 2.777 ( 4.707 0.000 0.000) 4.707 2.792 ( 0.929 0.000 0.000) 0.929 2.820 ( -2.660 0.000 0.000) 2.660 2.837 ( -0.341 0.000 0.000) 0.341 2.874 ( 2.382 0.000 0.000) 2.382 2.874 ( 2.382 0.000 0.000) 2.382 2.888 ( 0.433 0.000 0.000) 0.433 2.929 ( -0.177 0.000 0.000) 0.177 2.943 ( 0.416 0.000 0.000) 0.416 3.026 ( -3.477 0.000 0.000) 3.477 3.094 ( 2.532 0.000 0.000) 2.532 3.183 ( -5.420 0.000 0.000) 5.420 3.282 ( -1.444 0.000 0.000) 1.444 3.361 ( -2.018 0.000 0.000) 2.018 3.361 ( -2.018 0.000 0.000) 2.018 3.382 ( -1.528 0.000 0.000) 1.528 3.903 ( 0.599 0.000 0.000) 0.599 3.903 ( 0.599 0.000 0.000) 0.599 3.942 ( 4.392 0.000 0.000) 4.392 4.027 ( -2.834 0.000 0.000) 2.834 4.027 ( -2.834 0.000 0.000) 2.834 4.076 ( 1.427 0.000 0.000) 1.427 4.131 ( 1.016 0.000 0.000) 1.016 4.131 ( 1.016 0.000 0.000) 1.016 4.140 ( -1.764 0.000 0.000) 1.764 4.167 ( -4.449 0.000 0.000) 4.449 4.172 ( 0.318 0.000 0.000) 0.318 4.172 ( 0.318 0.000 0.000) 0.318 4.229 ( -1.396 0.000 0.000) 1.396 4.232 ( 0.729 0.000 0.000) 0.729 4.251 ( -0.236 0.000 0.000) 0.236 4.257 ( 0.056 0.000 0.000) 0.056 4.257 ( 0.056 0.000 0.000) 0.056 4.279 ( -0.352 0.000 0.000) 0.352 4.360 ( -1.579 0.000 0.000) 1.579 4.360 ( -1.579 0.000 0.000) 1.579 4.403 ( 0.707 0.000 0.000) 0.707 4.414 ( 1.304 0.000 0.000) 1.304 4.414 ( 1.304 0.000 0.000) 1.304 4.454 ( -1.314 0.000 0.000) 1.314 4.475 ( 0.012 0.000 0.000) 0.012 4.475 ( 0.012 0.000 0.000) 0.012 4.506 ( -1.674 0.000 0.000) 1.674 4.506 ( -1.674 0.000 0.000) 1.674 4.564 ( -1.576 0.000 0.000) 1.576 4.564 ( -1.576 0.000 0.000) 1.576 4.575 ( 5.252 0.000 0.000) 5.252 4.621 ( 2.340 0.000 0.000) 2.340 4.640 ( 2.628 0.000 0.000) 2.628 4.670 ( 2.642 0.000 0.000) 2.642 4.670 ( 2.642 0.000 0.000) 2.642 4.717 ( -1.800 0.000 0.000) 1.800 4.722 ( -0.346 0.000 0.000) 0.346 4.722 ( -0.346 0.000 0.000) 0.346 4.784 ( -3.011 0.000 0.000) 3.011 4.875 ( 3.559 0.000 0.000) 3.559 4.875 ( 3.559 0.000 0.000) 3.559 4.907 ( -10.476 0.000 0.000) 10.476 5.067 ( 0.003 0.000 0.000) 0.003 5.067 ( 0.003 0.000 0.000) 0.003 5.184 ( 2.404 0.000 0.000) 2.404 5.248 ( -0.122 0.000 0.000) 0.122 5.349 ( 7.793 0.000 0.000) 7.793 5.400 ( -3.700 0.000 0.000) 3.700 5.400 ( -3.700 0.000 0.000) 3.700 5.486 ( 3.877 0.000 0.000) 3.877 5.618 ( -4.617 0.000 0.000) 4.617 5.631 ( -2.364 0.000 0.000) 2.364 5.668 ( 0.463 0.000 0.000) 0.463 5.720 ( -0.550 0.000 0.000) 0.550 5.748 ( -0.048 0.000 0.000) 0.048 5.758 ( -2.858 0.000 0.000) 2.858 5.802 ( 0.591 0.000 0.000) 0.591 5.815 ( 1.810 0.000 0.000) 1.810 5.834 ( 0.262 0.000 0.000) 0.262 5.834 ( 0.262 0.000 0.000) 0.262 5.875 ( -1.874 0.000 0.000) 1.874 5.929 ( -3.032 0.000 0.000) 3.032 5.962 ( 0.939 0.000 0.000) 0.939 6.064 ( -3.520 0.000 0.000) 3.520 6.705 ( 0.716 0.000 0.000) 0.716 6.705 ( 0.716 0.000 0.000) 0.716 6.729 ( 1.111 0.000 0.000) 1.111 6.738 ( 0.869 0.000 0.000) 0.869 6.765 ( 1.923 0.000 0.000) 1.923 6.765 ( 1.923 0.000 0.000) 1.923 6.849 ( -0.222 0.000 0.000) 0.222 6.849 ( -0.222 0.000 0.000) 0.222 6.886 ( 1.220 0.000 0.000) 1.220 6.898 ( 1.237 0.000 0.000) 1.237 6.898 ( 1.237 0.000 0.000) 1.237 6.900 ( 1.218 0.000 0.000) 1.218 6.908 ( 0.339 0.000 0.000) 0.339 6.917 ( 0.553 0.000 0.000) 0.553 6.953 ( -0.379 0.000 0.000) 0.379 6.953 ( -0.379 0.000 0.000) 0.379 6.973 ( 1.039 0.000 0.000) 1.039 6.987 ( -0.884 0.000 0.000) 0.884 6.987 ( -0.884 0.000 0.000) 0.884 7.031 ( -1.474 0.000 0.000) 1.474 7.043 ( -0.644 0.000 0.000) 0.644 7.043 ( -0.644 0.000 0.000) 0.644 7.057 ( 1.503 0.000 0.000) 1.503 7.088 ( 0.553 0.000 0.000) 0.553 9.748 ( 1.907 0.000 0.000) 1.907 9.797 ( -0.332 0.000 0.000) 0.332 9.807 ( 0.752 0.000 0.000) 0.752 9.871 ( -1.626 0.000 0.000) 1.626 9.890 ( 0.215 0.000 0.000) 0.215 9.890 ( 0.215 0.000 0.000) 0.215 9.927 ( 0.353 0.000 0.000) 0.353 9.948 ( -0.459 0.000 0.000) 0.459 11.585 ( 2.004 0.000 0.000) 2.004 11.585 ( 2.004 0.000 0.000) 2.004 11.646 ( 1.305 0.000 0.000) 1.305 11.646 ( 1.305 0.000 0.000) 1.305 11.650 ( 1.612 0.000 0.000) 1.612 11.654 ( 1.056 0.000 0.000) 1.056 11.700 ( -2.302 0.000 0.000) 2.302 11.700 ( -2.302 0.000 0.000) 2.302 11.759 ( -1.740 0.000 0.000) 1.740 11.759 ( -1.740 0.000 0.000) 1.740 11.778 ( -1.470 0.000 0.000) 1.470 11.796 ( 1.525 0.000 0.000) 1.525 11.804 ( -1.691 0.000 0.000) 1.691 11.819 ( 0.627 0.000 0.000) 0.627 11.819 ( 0.627 0.000 0.000) 0.627 11.845 ( 1.046 0.000 0.000) 1.046 11.855 ( 0.248 0.000 0.000) 0.248 11.880 ( -1.708 0.000 0.000) 1.708 12.022 ( 3.522 0.000 0.000) 3.522 12.022 ( 3.522 0.000 0.000) 3.522 12.264 ( -4.103 0.000 0.000) 4.103 12.264 ( -4.103 0.000 0.000) 4.103 12.314 ( 0.702 0.000 0.000) 0.702 12.369 ( -1.461 0.000 0.000) 1.461 ======================= Grid point 2 (3/10) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.000 0.000 0.000) 0.000 0.764 ( 0.000 0.000 0.000) 0.000 0.780 ( -0.000 0.000 0.000) 0.000 0.780 ( -0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.522 ( -10.224 0.000 0.000) 10.224 1.522 ( 10.224 0.000 0.000) 10.224 1.541 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.589 ( -0.713 0.000 0.000) 0.713 1.589 ( 0.713 0.000 0.000) 0.713 1.627 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.665 ( -6.502 0.000 0.000) 6.502 1.665 ( 6.502 0.000 0.000) 6.502 1.689 ( -3.514 0.000 0.000) 3.514 1.689 ( 3.514 0.000 0.000) 3.514 1.692 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.699 ( -15.559 0.000 0.000) 15.559 1.699 ( 15.559 0.000 0.000) 15.559 1.766 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.813 ( -0.000 0.000 0.000) 0.000 1.813 ( -0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.903 ( -0.389 0.000 0.000) 0.389 1.903 ( 0.389 0.000 0.000) 0.389 1.941 ( -1.384 0.000 0.000) 1.384 1.941 ( 1.384 0.000 0.000) 1.384 1.943 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.952 ( -0.000 0.000 0.000) 0.000 1.952 ( -0.000 0.000 0.000) 0.000 1.972 ( -3.133 0.000 0.000) 3.133 1.972 ( 3.133 0.000 0.000) 3.133 1.987 ( -2.838 0.000 0.000) 2.838 1.987 ( 2.838 0.000 0.000) 2.838 1.992 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.056 ( -0.175 0.000 0.000) 0.175 2.056 ( 0.175 0.000 0.000) 0.175 2.099 ( -0.902 0.000 0.000) 0.902 2.099 ( 0.902 0.000 0.000) 0.902 2.112 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.147 ( -2.741 0.000 0.000) 2.741 2.147 ( 2.741 0.000 0.000) 2.741 2.158 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.175 ( -0.801 0.000 0.000) 0.801 2.175 ( 0.801 0.000 0.000) 0.801 2.184 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.341 ( -3.497 0.000 0.000) 3.497 2.341 ( 3.497 0.000 0.000) 3.497 2.358 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.360 ( -2.724 0.000 0.000) 2.724 2.360 ( 2.724 0.000 0.000) 2.724 2.440 ( -0.000 0.000 0.000) 0.000 2.440 ( -0.000 0.000 0.000) 0.000 2.604 ( -0.000 0.000 0.000) 0.000 2.604 ( -0.000 0.000 0.000) 0.000 2.618 ( -2.911 0.000 0.000) 2.911 2.618 ( 2.911 0.000 0.000) 2.911 2.623 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.679 ( -0.373 0.000 0.000) 0.373 2.679 ( 0.373 0.000 0.000) 0.373 2.717 ( -0.000 0.000 0.000) 0.000 2.717 ( -0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.730 ( -5.890 0.000 0.000) 5.890 2.730 ( 5.890 0.000 0.000) 5.890 2.775 ( -3.313 0.000 0.000) 3.313 2.775 ( 3.313 0.000 0.000) 3.313 2.844 ( -3.578 0.000 0.000) 3.578 2.844 ( 3.578 0.000 0.000) 3.578 2.905 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.915 ( -5.417 0.000 0.000) 5.417 2.915 ( 5.417 0.000 0.000) 5.417 2.954 ( -0.739 0.000 0.000) 0.739 2.954 ( 0.739 0.000 0.000) 0.739 3.115 ( -0.935 0.000 0.000) 0.935 3.115 ( 0.935 0.000 0.000) 0.935 3.316 ( -4.358 0.000 0.000) 4.358 3.316 ( 4.358 0.000 0.000) 4.358 3.335 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 4.050 ( -6.172 0.000 0.000) 6.172 4.050 ( 6.172 0.000 0.000) 6.172 4.111 ( -1.285 0.000 0.000) 1.285 4.111 ( 1.285 0.000 0.000) 1.285 4.143 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.177 ( 0.000 0.000 0.000) 0.000 4.177 ( 0.000 0.000 0.000) 0.000 4.222 ( -0.662 0.000 0.000) 0.662 4.222 ( 0.662 0.000 0.000) 0.662 4.258 ( 0.000 0.000 0.000) 0.000 4.258 ( 0.000 0.000 0.000) 0.000 4.264 ( -1.028 0.000 0.000) 1.028 4.264 ( 1.028 0.000 0.000) 1.028 4.345 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.425 ( -1.491 0.000 0.000) 1.491 4.425 ( 1.491 0.000 0.000) 1.491 4.442 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.478 ( -0.000 0.000 0.000) 0.000 4.478 ( -0.000 0.000 0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.671 ( -2.403 0.000 0.000) 2.403 4.671 ( 2.403 0.000 0.000) 2.403 4.683 ( 0.000 0.000 0.000) 0.000 4.683 ( 0.000 0.000 0.000) 0.000 4.700 ( -0.770 0.000 0.000) 0.770 4.700 ( 0.770 0.000 0.000) 0.770 4.726 ( -3.679 0.000 0.000) 3.679 4.726 ( 3.679 0.000 0.000) 3.679 4.738 ( 0.000 0.000 0.000) 0.000 4.738 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 5.072 ( 0.000 0.000 0.000) 0.000 5.072 ( 0.000 0.000 0.000) 0.000 5.229 ( -1.925 0.000 0.000) 1.925 5.229 ( 1.925 0.000 0.000) 1.925 5.352 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.496 ( -7.214 0.000 0.000) 7.214 5.496 ( 7.214 0.000 0.000) 7.214 5.569 ( -4.107 0.000 0.000) 4.107 5.569 ( 4.107 0.000 0.000) 4.107 5.691 ( -2.104 0.000 0.000) 2.104 5.691 ( 2.104 0.000 0.000) 2.104 5.742 ( -0.644 0.000 0.000) 0.644 5.742 ( 0.644 0.000 0.000) 0.644 5.824 ( -1.671 0.000 0.000) 1.671 5.824 ( 1.671 0.000 0.000) 1.671 5.837 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 5.866 ( -2.694 0.000 0.000) 2.694 5.866 ( 2.694 0.000 0.000) 2.694 6.000 ( -2.765 0.000 0.000) 2.765 6.000 ( 2.765 0.000 0.000) 2.765 6.723 ( 0.000 0.000 0.000) 0.000 6.723 ( 0.000 0.000 0.000) 0.000 6.745 ( -0.282 0.000 0.000) 0.282 6.745 ( 0.282 0.000 0.000) 0.282 6.764 ( 0.000 0.000 0.000) 0.000 6.764 ( 0.000 0.000 0.000) 0.000 6.866 ( 0.000 0.000 0.000) 0.000 6.866 ( 0.000 0.000 0.000) 0.000 6.901 ( -0.257 0.000 0.000) 0.257 6.901 ( 0.257 0.000 0.000) 0.257 6.916 ( 0.000 0.000 0.000) 0.000 6.916 ( 0.000 0.000 0.000) 0.000 6.923 ( -0.146 0.000 0.000) 0.146 6.923 ( 0.146 0.000 0.000) 0.146 6.946 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 6.973 ( 0.000 0.000 0.000) 0.000 6.973 ( 0.000 0.000 0.000) 0.000 7.000 ( -1.601 0.000 0.000) 1.601 7.000 ( 1.601 0.000 0.000) 1.601 7.033 ( 0.000 0.000 0.000) 0.000 7.033 ( 0.000 0.000 0.000) 0.000 7.085 ( -0.980 0.000 0.000) 0.980 7.085 ( 0.980 0.000 0.000) 0.980 9.783 ( -1.313 0.000 0.000) 1.313 9.783 ( 1.313 0.000 0.000) 1.313 9.833 ( -1.995 0.000 0.000) 1.995 9.833 ( 1.995 0.000 0.000) 1.995 9.893 ( 0.000 0.000 0.000) 0.000 9.893 ( 0.000 0.000 0.000) 0.000 9.937 ( -0.612 0.000 0.000) 0.612 9.937 ( 0.612 0.000 0.000) 0.612 11.628 ( 0.000 0.000 0.000) 0.000 11.628 ( 0.000 0.000 0.000) 0.000 11.642 ( -0.000 0.000 0.000) 0.000 11.642 ( -0.000 0.000 0.000) 0.000 11.670 ( -0.066 0.000 0.000) 0.066 11.670 ( 0.066 0.000 0.000) 0.066 11.681 ( 0.000 0.000 0.000) 0.000 11.681 ( 0.000 0.000 0.000) 0.000 11.734 ( 0.000 0.000 0.000) 0.000 11.734 ( 0.000 0.000 0.000) 0.000 11.770 ( -1.055 0.000 0.000) 1.055 11.770 ( 1.055 0.000 0.000) 1.055 11.824 ( 0.000 0.000 0.000) 0.000 11.824 ( 0.000 0.000 0.000) 0.000 11.837 ( -2.287 0.000 0.000) 2.287 11.837 ( 2.287 0.000 0.000) 2.287 11.858 ( -0.058 0.000 0.000) 0.058 11.858 ( 0.058 0.000 0.000) 0.058 12.082 ( 0.000 0.000 0.000) 0.000 12.082 ( 0.000 0.000 0.000) 0.000 12.197 ( 0.000 0.000 0.000) 0.000 12.197 ( 0.000 0.000 0.000) 0.000 12.337 ( -1.595 0.000 0.000) 1.595 12.337 ( 1.595 0.000 0.000) 1.595 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 14.455 14.455 0.000) 20.442 0.715 ( 17.290 17.290 0.000) 24.452 1.089 ( 23.037 23.037 0.000) 32.579 1.130 ( 1.596 1.596 0.000) 2.257 1.168 ( -1.794 -1.794 0.000) 2.537 1.231 ( 0.140 0.140 0.000) 0.198 1.257 ( 2.329 2.329 0.000) 3.293 1.351 ( 5.757 5.757 0.000) 8.141 1.486 ( 9.935 9.935 0.000) 14.051 1.508 ( 2.501 2.501 0.000) 3.537 1.548 ( -6.156 -6.156 0.000) 8.705 1.556 ( 4.780 4.780 0.000) 6.759 1.599 ( 2.962 2.962 0.000) 4.189 1.606 ( 0.593 0.593 0.000) 0.839 1.634 ( -3.846 -3.846 0.000) 5.439 1.695 ( 1.241 1.241 0.000) 1.755 1.698 ( 1.505 1.505 0.000) 2.128 1.746 ( -1.065 -1.065 0.000) 1.507 1.755 ( -2.558 -2.558 0.000) 3.617 1.771 ( -2.180 -2.180 0.000) 3.082 1.783 ( -0.662 -0.662 0.000) 0.936 1.800 ( -2.286 -2.286 0.000) 3.232 1.817 ( -0.020 -0.020 0.000) 0.028 1.819 ( -2.942 -2.942 0.000) 4.161 1.832 ( -1.682 -1.682 0.000) 2.378 1.853 ( -1.262 -1.262 0.000) 1.785 1.864 ( -0.244 -0.244 0.000) 0.345 1.866 ( 0.636 0.636 0.000) 0.899 1.886 ( -0.521 -0.521 0.000) 0.737 1.895 ( -0.987 -0.987 0.000) 1.396 1.913 ( 1.238 1.238 0.000) 1.751 1.913 ( 0.313 0.313 0.000) 0.442 1.934 ( 0.695 0.695 0.000) 0.984 1.937 ( 0.048 0.048 0.000) 0.068 1.957 ( -0.560 -0.560 0.000) 0.792 1.958 ( 0.357 0.357 0.000) 0.505 1.976 ( -0.356 -0.356 0.000) 0.503 1.981 ( 0.356 0.356 0.000) 0.504 1.992 ( 0.903 0.903 0.000) 1.278 2.000 ( -0.047 -0.047 0.000) 0.066 2.007 ( 1.064 1.064 0.000) 1.505 2.022 ( 0.867 0.867 0.000) 1.226 2.039 ( -1.336 -1.336 0.000) 1.889 2.050 ( -1.955 -1.955 0.000) 2.765 2.058 ( -0.718 -0.718 0.000) 1.015 2.080 ( 4.044 4.044 0.000) 5.719 2.086 ( -0.633 -0.633 0.000) 0.896 2.100 ( -1.083 -1.083 0.000) 1.531 2.117 ( 0.324 0.324 0.000) 0.459 2.126 ( 0.211 0.211 0.000) 0.298 2.148 ( -1.595 -1.595 0.000) 2.255 2.154 ( -0.262 -0.262 0.000) 0.370 2.179 ( -0.673 -0.673 0.000) 0.951 2.203 ( -1.133 -1.133 0.000) 1.603 2.217 ( -1.256 -1.256 0.000) 1.776 2.224 ( 0.639 0.639 0.000) 0.904 2.255 ( -0.180 -0.180 0.000) 0.254 2.255 ( -2.805 -2.805 0.000) 3.967 2.284 ( 1.863 1.863 0.000) 2.635 2.303 ( -6.260 -6.260 0.000) 8.854 2.308 ( -7.647 -7.647 0.000) 10.814 2.313 ( -6.099 -6.099 0.000) 8.625 2.361 ( -1.135 -1.135 0.000) 1.605 2.417 ( 4.353 4.353 0.000) 6.157 2.430 ( 0.134 0.134 0.000) 0.190 2.444 ( -1.360 -1.360 0.000) 1.923 2.494 ( 0.078 0.078 0.000) 0.111 2.560 ( -1.927 -1.927 0.000) 2.725 2.574 ( 2.831 2.831 0.000) 4.004 2.612 ( 2.869 2.869 0.000) 4.058 2.619 ( -0.962 -0.962 0.000) 1.360 2.631 ( 2.761 2.761 0.000) 3.905 2.656 ( 2.927 2.927 0.000) 4.140 2.666 ( 1.147 1.147 0.000) 1.622 2.683 ( 3.183 3.183 0.000) 4.501 2.704 ( 0.900 0.900 0.000) 1.273 2.719 ( -1.599 -1.599 0.000) 2.261 2.739 ( 2.555 2.555 0.000) 3.613 2.760 ( 0.555 0.555 0.000) 0.785 2.778 ( 0.236 0.236 0.000) 0.334 2.794 ( 2.081 2.081 0.000) 2.944 2.816 ( 1.222 1.222 0.000) 1.728 2.838 ( 0.369 0.369 0.000) 0.522 2.848 ( -0.315 -0.315 0.000) 0.446 2.855 ( 0.192 0.192 0.000) 0.272 2.874 ( 0.618 0.618 0.000) 0.874 2.913 ( 0.609 0.609 0.000) 0.861 2.917 ( -0.885 -0.885 0.000) 1.251 2.937 ( 0.233 0.233 0.000) 0.329 3.027 ( -1.636 -1.636 0.000) 2.314 3.083 ( -0.354 -0.354 0.000) 0.501 3.143 ( -2.387 -2.387 0.000) 3.375 3.237 ( -3.831 -3.831 0.000) 5.418 3.305 ( -3.310 -3.310 0.000) 4.681 3.339 ( -1.987 -1.987 0.000) 2.811 3.383 ( -1.711 -1.711 0.000) 2.420 3.910 ( 0.778 0.778 0.000) 1.100 3.942 ( 2.029 2.029 0.000) 2.869 3.944 ( 2.103 2.103 0.000) 2.974 4.022 ( -1.082 -1.082 0.000) 1.530 4.039 ( -0.882 -0.882 0.000) 1.248 4.048 ( -0.622 -0.622 0.000) 0.880 4.102 ( -1.666 -1.666 0.000) 2.357 4.115 ( -0.350 -0.350 0.000) 0.495 4.143 ( -1.887 -1.887 0.000) 2.669 4.148 ( 0.252 0.252 0.000) 0.357 4.152 ( -1.945 -1.945 0.000) 2.751 4.197 ( -1.254 -1.254 0.000) 1.773 4.207 ( 0.704 0.704 0.000) 0.995 4.218 ( -0.925 -0.925 0.000) 1.309 4.224 ( -0.403 -0.403 0.000) 0.570 4.262 ( -0.888 -0.888 0.000) 1.255 4.265 ( 0.447 0.447 0.000) 0.632 4.272 ( 0.121 0.121 0.000) 0.172 4.357 ( -0.678 -0.678 0.000) 0.959 4.359 ( -0.951 -0.951 0.000) 1.344 4.388 ( 0.828 0.828 0.000) 1.171 4.425 ( 0.686 0.686 0.000) 0.971 4.445 ( 1.721 1.721 0.000) 2.433 4.456 ( -0.162 -0.162 0.000) 0.229 4.471 ( -0.440 -0.440 0.000) 0.622 4.485 ( 1.060 1.060 0.000) 1.500 4.503 ( -0.433 -0.433 0.000) 0.612 4.546 ( -0.317 -0.317 0.000) 0.448 4.565 ( 1.206 1.206 0.000) 1.705 4.567 ( 2.039 2.039 0.000) 2.884 4.597 ( -1.227 -1.227 0.000) 1.736 4.612 ( -0.246 -0.246 0.000) 0.348 4.613 ( 2.178 2.178 0.000) 3.081 4.695 ( 1.849 1.849 0.000) 2.615 4.704 ( 0.305 0.305 0.000) 0.432 4.709 ( -0.473 -0.473 0.000) 0.669 4.709 ( 1.843 1.843 0.000) 2.606 4.747 ( -0.942 -0.942 0.000) 1.332 4.788 ( 0.450 0.450 0.000) 0.636 4.842 ( -2.293 -2.293 0.000) 3.243 4.890 ( -4.711 -4.711 0.000) 6.663 4.899 ( 2.626 2.626 0.000) 3.713 5.044 ( 3.233 3.233 0.000) 4.573 5.048 ( -1.538 -1.538 0.000) 2.175 5.212 ( 1.106 1.106 0.000) 1.565 5.298 ( 0.565 0.565 0.000) 0.798 5.344 ( 1.788 1.788 0.000) 2.528 5.372 ( -2.305 -2.305 0.000) 3.260 5.439 ( 0.476 0.476 0.000) 0.673 5.455 ( 1.442 1.442 0.000) 2.040 5.588 ( -5.479 -5.479 0.000) 7.749 5.627 ( -2.178 -2.178 0.000) 3.080 5.652 ( -0.948 -0.948 0.000) 1.341 5.697 ( -0.254 -0.254 0.000) 0.359 5.748 ( -0.520 -0.520 0.000) 0.735 5.771 ( 0.042 0.042 0.000) 0.059 5.777 ( 0.269 0.269 0.000) 0.381 5.793 ( -0.096 -0.096 0.000) 0.135 5.835 ( -0.367 -0.367 0.000) 0.519 5.843 ( 0.180 0.180 0.000) 0.254 5.848 ( -1.123 -1.123 0.000) 1.589 5.906 ( -1.882 -1.882 0.000) 2.662 5.912 ( -1.838 -1.838 0.000) 2.600 6.014 ( -4.129 -4.129 0.000) 5.839 6.700 ( 0.439 0.439 0.000) 0.620 6.710 ( 0.732 0.732 0.000) 1.035 6.743 ( 0.655 0.655 0.000) 0.926 6.757 ( 0.976 0.976 0.000) 1.380 6.795 ( 1.673 1.673 0.000) 2.365 6.806 ( 2.054 2.054 0.000) 2.905 6.847 ( -0.032 -0.032 0.000) 0.045 6.849 ( 0.626 0.626 0.000) 0.885 6.891 ( 1.167 1.167 0.000) 1.651 6.902 ( 1.452 1.452 0.000) 2.054 6.911 ( 0.196 0.196 0.000) 0.277 6.914 ( 0.862 0.862 0.000) 1.218 6.919 ( 0.626 0.626 0.000) 0.885 6.922 ( 1.056 1.056 0.000) 1.493 6.953 ( -0.187 -0.187 0.000) 0.265 6.976 ( 0.728 0.728 0.000) 1.030 6.980 ( 0.151 0.151 0.000) 0.214 6.989 ( 0.411 0.411 0.000) 0.581 7.011 ( 0.108 0.108 0.000) 0.152 7.018 ( -0.314 -0.314 0.000) 0.444 7.040 ( -0.119 -0.119 0.000) 0.169 7.050 ( 0.332 0.332 0.000) 0.469 7.052 ( 0.069 0.069 0.000) 0.098 7.085 ( -0.202 -0.202 0.000) 0.285 9.765 ( 1.582 1.582 0.000) 2.237 9.802 ( 0.215 0.215 0.000) 0.304 9.808 ( 0.486 0.486 0.000) 0.688 9.872 ( -0.743 -0.743 0.000) 1.051 9.876 ( -0.607 -0.607 0.000) 0.858 9.893 ( 0.241 0.241 0.000) 0.341 9.929 ( 0.224 0.224 0.000) 0.317 9.944 ( -0.356 -0.356 0.000) 0.504 11.603 ( 1.654 1.654 0.000) 2.339 11.604 ( 1.724 1.724 0.000) 2.438 11.646 ( 0.390 0.390 0.000) 0.552 11.659 ( 0.708 0.708 0.000) 1.001 11.660 ( 1.241 1.241 0.000) 1.755 11.680 ( 1.685 1.685 0.000) 2.384 11.689 ( -1.315 -1.315 0.000) 1.859 11.715 ( 0.020 0.020 0.000) 0.028 11.717 ( -0.959 -0.959 0.000) 1.357 11.758 ( -0.419 -0.419 0.000) 0.592 11.768 ( -0.679 -0.679 0.000) 0.960 11.792 ( -0.456 -0.456 0.000) 0.645 11.813 ( 0.698 0.698 0.000) 0.987 11.823 ( -0.781 -0.781 0.000) 1.104 11.833 ( 0.647 0.647 0.000) 0.916 11.847 ( 0.939 0.939 0.000) 1.327 11.866 ( -1.148 -1.148 0.000) 1.624 11.913 ( 1.904 1.904 0.000) 2.692 12.007 ( 0.712 0.712 0.000) 1.008 12.049 ( 2.719 2.719 0.000) 3.846 12.224 ( -3.774 -3.774 0.000) 5.337 12.257 ( -2.665 -2.665 0.000) 3.769 12.272 ( -1.877 -1.877 0.000) 2.654 12.321 ( -2.801 -2.801 0.000) 3.961 ======================= Grid point 7 (5/10) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.000 9.310 0.000) 9.310 0.885 ( -0.000 9.961 0.000) 9.961 0.987 ( 0.000 17.419 0.000) 17.419 1.004 ( -0.000 17.430 0.000) 17.430 1.309 ( 0.000 -9.355 0.000) 9.355 1.376 ( -0.000 -12.140 0.000) 12.140 1.439 ( 0.000 2.056 0.000) 2.056 1.487 ( -0.000 -2.810 0.000) 2.810 1.493 ( 0.000 -4.322 0.000) 4.322 1.581 ( 0.000 1.329 0.000) 1.329 1.596 ( -0.000 2.758 0.000) 2.758 1.599 ( 0.000 0.674 0.000) 0.674 1.629 ( -0.000 4.139 0.000) 4.139 1.637 ( 0.000 1.632 0.000) 1.632 1.660 ( 0.000 2.423 0.000) 2.423 1.704 ( 0.000 2.620 0.000) 2.620 1.717 ( -0.000 4.037 0.000) 4.037 1.720 ( -0.000 0.559 0.000) 0.559 1.727 ( 0.000 2.092 0.000) 2.092 1.751 ( -0.000 1.693 0.000) 1.693 1.758 ( 0.000 3.905 0.000) 3.905 1.761 ( 0.000 -1.031 0.000) 1.031 1.785 ( 0.000 3.199 0.000) 3.199 1.799 ( 0.000 -0.803 0.000) 0.803 1.803 ( -0.000 -0.064 0.000) 0.064 1.814 ( -0.000 4.186 0.000) 4.186 1.832 ( 0.000 0.137 0.000) 0.137 1.854 ( 0.000 3.747 0.000) 3.747 1.874 ( 0.000 -0.183 0.000) 0.183 1.880 ( -0.000 -1.570 0.000) 1.570 1.914 ( 0.000 0.936 0.000) 0.936 1.915 ( 0.000 -0.380 0.000) 0.380 1.926 ( 0.000 -2.416 0.000) 2.416 1.943 ( 0.000 -0.771 0.000) 0.771 1.954 ( 0.000 0.059 0.000) 0.059 1.961 ( 0.000 -1.334 0.000) 1.334 1.971 ( 0.000 -0.646 0.000) 0.646 1.978 ( 0.000 -0.497 0.000) 0.497 1.982 ( -0.000 -0.270 0.000) 0.270 1.983 ( 0.000 1.721 0.000) 1.721 1.994 ( 0.000 0.691 0.000) 0.691 2.013 ( 0.000 0.367 0.000) 0.367 2.017 ( 0.000 -1.584 0.000) 1.584 2.046 ( -0.000 -1.122 0.000) 1.122 2.047 ( 0.000 -1.406 0.000) 1.406 2.061 ( 0.000 1.110 0.000) 1.110 2.071 ( 0.000 0.029 0.000) 0.029 2.086 ( 0.000 -1.446 0.000) 1.446 2.095 ( -0.000 -1.680 0.000) 1.680 2.108 ( 0.000 -0.604 0.000) 0.604 2.128 ( 0.000 0.099 0.000) 0.099 2.155 ( -0.000 -0.468 0.000) 0.468 2.162 ( 0.000 -1.571 0.000) 1.571 2.182 ( 0.000 1.179 0.000) 1.179 2.210 ( 0.000 -0.171 0.000) 0.171 2.213 ( 0.000 4.118 0.000) 4.118 2.219 ( 0.000 -2.167 0.000) 2.167 2.234 ( -0.000 1.712 0.000) 1.712 2.235 ( 0.000 4.591 0.000) 4.591 2.274 ( 0.000 -1.921 0.000) 1.921 2.326 ( 0.000 -1.167 0.000) 1.167 2.346 ( 0.000 -2.087 0.000) 2.087 2.374 ( -0.000 0.153 0.000) 0.153 2.395 ( 0.000 -9.420 0.000) 9.420 2.422 ( 0.000 -8.281 0.000) 8.281 2.458 ( 0.000 -2.969 0.000) 2.969 2.516 ( 0.000 -0.396 0.000) 0.396 2.522 ( -0.000 1.703 0.000) 1.703 2.598 ( 0.000 -3.151 0.000) 3.151 2.627 ( -0.000 0.781 0.000) 0.781 2.629 ( 0.000 1.692 0.000) 1.692 2.633 ( -0.000 0.777 0.000) 0.777 2.697 ( 0.000 1.287 0.000) 1.287 2.702 ( 0.000 2.597 0.000) 2.597 2.714 ( -0.000 0.781 0.000) 0.781 2.720 ( -0.000 1.980 0.000) 1.980 2.733 ( 0.000 -0.203 0.000) 0.203 2.739 ( 0.000 2.855 0.000) 2.855 2.778 ( -0.000 2.677 0.000) 2.677 2.782 ( 0.000 1.891 0.000) 1.891 2.798 ( 0.000 1.880 0.000) 1.880 2.822 ( 0.000 3.699 0.000) 3.699 2.850 ( 0.000 0.500 0.000) 0.500 2.862 ( 0.000 -0.199 0.000) 0.199 2.874 ( 0.000 -1.265 0.000) 1.265 2.878 ( 0.000 -0.377 0.000) 0.377 2.915 ( -0.000 0.113 0.000) 0.113 2.938 ( -0.000 0.645 0.000) 0.645 2.939 ( 0.000 -0.776 0.000) 0.776 2.952 ( 0.000 -0.196 0.000) 0.196 3.080 ( 0.000 -3.259 0.000) 3.259 3.126 ( 0.000 1.552 0.000) 1.552 3.196 ( 0.000 -7.958 0.000) 7.958 3.278 ( 0.000 -3.350 0.000) 3.350 3.309 ( 0.000 -2.601 0.000) 2.601 3.344 ( 0.000 -2.036 0.000) 2.036 3.924 ( 0.000 1.030 0.000) 1.030 3.951 ( 0.000 3.566 0.000) 3.566 3.990 ( 0.000 0.370 0.000) 0.370 3.997 ( 0.000 0.599 0.000) 0.599 4.038 ( 0.000 -0.871 0.000) 0.871 4.060 ( -0.000 0.874 0.000) 0.874 4.066 ( 0.000 -3.095 0.000) 3.095 4.094 ( 0.000 -0.229 0.000) 0.229 4.122 ( -0.000 -1.910 0.000) 1.910 4.125 ( 0.000 -4.361 0.000) 4.361 4.151 ( 0.000 -1.757 0.000) 1.757 4.198 ( 0.000 -0.674 0.000) 0.674 4.204 ( -0.000 -0.157 0.000) 0.157 4.204 ( 0.000 -0.788 0.000) 0.788 4.235 ( 0.000 0.658 0.000) 0.658 4.247 ( 0.000 -0.194 0.000) 0.194 4.261 ( 0.000 0.518 0.000) 0.518 4.280 ( 0.000 -0.252 0.000) 0.252 4.345 ( 0.000 -0.760 0.000) 0.760 4.349 ( 0.000 0.165 0.000) 0.165 4.409 ( 0.000 0.608 0.000) 0.608 4.430 ( 0.000 0.380 0.000) 0.380 4.444 ( -0.000 -0.367 0.000) 0.367 4.467 ( 0.000 -0.749 0.000) 0.749 4.479 ( 0.000 0.734 0.000) 0.734 4.481 ( -0.000 1.978 0.000) 1.978 4.517 ( 0.000 4.760 0.000) 4.760 4.524 ( 0.000 3.310 0.000) 3.310 4.534 ( 0.000 -1.024 0.000) 1.024 4.590 ( 0.000 -3.762 0.000) 3.762 4.592 ( -0.000 4.080 0.000) 4.080 4.672 ( 0.000 -3.159 0.000) 3.159 4.679 ( -0.000 -1.518 0.000) 1.518 4.696 ( 0.000 0.898 0.000) 0.898 4.702 ( -0.000 -0.075 0.000) 0.075 4.705 ( 0.000 1.786 0.000) 1.786 4.724 ( -0.000 -0.005 0.000) 0.005 4.727 ( 0.000 -0.601 0.000) 0.601 4.746 ( 0.000 0.721 0.000) 0.721 4.802 ( 0.000 5.810 0.000) 5.810 4.858 ( 0.000 -5.197 0.000) 5.197 4.933 ( 0.000 2.066 0.000) 2.066 5.030 ( 0.000 -3.839 0.000) 3.839 5.123 ( 0.000 5.209 0.000) 5.209 5.222 ( 0.000 0.936 0.000) 0.936 5.238 ( -0.000 0.695 0.000) 0.695 5.340 ( 0.000 -1.048 0.000) 1.048 5.426 ( 0.000 5.602 0.000) 5.602 5.443 ( 0.000 -7.249 0.000) 7.249 5.460 ( -0.000 -5.206 0.000) 5.206 5.544 ( 0.000 -0.273 0.000) 0.273 5.548 ( -0.000 -0.446 0.000) 0.446 5.656 ( 0.000 -3.576 0.000) 3.576 5.701 ( 0.000 1.201 0.000) 1.201 5.738 ( -0.000 -0.120 0.000) 0.120 5.758 ( 0.000 1.525 0.000) 1.525 5.799 ( 0.000 -2.229 0.000) 2.229 5.807 ( 0.000 -1.428 0.000) 1.428 5.818 ( 0.000 -1.279 0.000) 1.279 5.835 ( 0.000 -2.120 0.000) 2.120 5.848 ( 0.000 0.898 0.000) 0.898 5.869 ( 0.000 0.226 0.000) 0.226 5.935 ( -0.000 -4.516 0.000) 4.516 5.940 ( 0.000 -4.021 0.000) 4.021 6.711 ( 0.000 0.251 0.000) 0.251 6.729 ( 0.000 0.402 0.000) 0.402 6.737 ( 0.000 0.533 0.000) 0.533 6.772 ( 0.000 -0.071 0.000) 0.071 6.788 ( 0.000 1.391 0.000) 1.391 6.813 ( 0.000 2.442 0.000) 2.442 6.872 ( 0.000 1.660 0.000) 1.660 6.879 ( 0.000 0.516 0.000) 0.516 6.896 ( 0.000 -1.097 0.000) 1.097 6.907 ( 0.000 1.973 0.000) 1.973 6.917 ( 0.000 0.562 0.000) 0.562 6.931 ( 0.000 0.898 0.000) 0.898 6.935 ( 0.000 1.863 0.000) 1.863 6.939 ( 0.000 -1.069 0.000) 1.069 6.956 ( 0.000 0.705 0.000) 0.705 6.970 ( -0.000 -0.141 0.000) 0.141 6.975 ( 0.000 2.481 0.000) 2.481 6.995 ( 0.000 -0.197 0.000) 0.197 7.011 ( 0.000 3.647 0.000) 3.647 7.016 ( 0.000 -1.429 0.000) 1.429 7.026 ( 0.000 1.974 0.000) 1.974 7.041 ( 0.000 0.697 0.000) 0.697 7.075 ( 0.000 -1.062 0.000) 1.062 7.080 ( 0.000 -0.668 0.000) 0.668 9.788 ( 0.000 0.437 0.000) 0.437 9.799 ( 0.000 1.617 0.000) 1.617 9.835 ( -0.000 0.206 0.000) 0.206 9.836 ( 0.000 0.236 0.000) 0.236 9.878 ( 0.000 -1.534 0.000) 1.534 9.896 ( 0.000 0.267 0.000) 0.267 9.936 ( -0.449 -0.085 0.000) 0.457 9.936 ( 0.449 -0.085 0.000) 0.457 11.632 ( 0.000 -0.312 0.000) 0.312 11.638 ( 0.000 0.869 0.000) 0.869 11.645 ( 0.000 1.256 0.000) 1.256 11.653 ( -0.000 0.285 0.000) 0.285 11.676 ( 0.000 0.426 0.000) 0.426 11.678 ( -0.000 0.566 0.000) 0.566 11.682 ( 0.000 0.558 0.000) 0.558 11.713 ( 0.000 2.584 0.000) 2.584 11.726 ( 0.000 0.674 0.000) 0.674 11.740 ( 0.000 0.838 0.000) 0.838 11.773 ( 0.000 -0.025 0.000) 0.025 11.796 ( 0.000 -0.096 0.000) 0.096 11.800 ( 0.000 -1.816 0.000) 1.816 11.817 ( 0.000 -1.952 0.000) 1.952 11.837 ( 0.000 0.977 0.000) 0.977 11.851 ( 0.000 0.003 0.000) 0.003 11.878 ( 0.000 3.386 0.000) 3.386 11.893 ( -0.000 4.245 0.000) 4.245 12.054 ( 0.000 -2.887 0.000) 2.887 12.101 ( 0.000 2.072 0.000) 2.072 12.161 ( 0.000 -3.422 0.000) 3.422 12.186 ( 0.000 -1.087 0.000) 1.087 12.272 ( 0.000 -5.637 0.000) 5.637 12.289 ( -0.000 -3.657 0.000) 3.657 ======================= Grid point 14 (6/10) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 0.000 0.000 0.000) 0.000 1.115 ( 0.000 0.000 0.000) 0.000 1.115 ( 0.000 0.000 0.000) 0.000 1.123 ( -0.000 -0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.617 ( -0.000 -0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.637 ( -0.000 -0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.686 ( 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 1.710 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.762 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.862 ( -0.000 -0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.888 ( -0.000 -0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.938 ( -0.000 -0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 1.992 ( -0.000 -0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.030 ( -0.000 -0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.048 ( -0.000 -0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.313 ( -0.000 -0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.483 ( -0.000 -0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.673 ( -0.000 -0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.863 ( -0.000 -0.000 0.000) 0.000 2.863 ( -0.000 -0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.001 ( -0.000 -0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.233 ( -0.000 -0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.004 ( 0.000 0.000 0.000) 0.000 4.004 ( 0.000 0.000 0.000) 0.000 4.023 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.112 ( -0.000 -0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.435 ( -0.000 -0.000 0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.519 ( -0.000 -0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.524 ( 0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.679 ( -0.000 -0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.703 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.753 ( -0.000 -0.000 0.000) 0.000 4.753 ( -0.000 -0.000 0.000) 0.000 4.754 ( 0.000 0.000 0.000) 0.000 4.889 ( 0.000 0.000 0.000) 0.000 4.962 ( -0.000 -0.000 0.000) 0.000 4.962 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.258 ( -0.000 -0.000 0.000) 0.000 5.258 ( -0.000 -0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.326 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 5.518 ( 0.000 0.000 0.000) 0.000 5.548 ( -0.000 -0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 5.588 ( 0.000 0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 5.739 ( -0.000 -0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 5.805 ( 0.000 0.000 0.000) 0.000 5.827 ( 0.000 0.000 0.000) 0.000 5.863 ( 0.000 0.000 0.000) 0.000 5.874 ( -0.000 -0.000 0.000) 0.000 5.874 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 6.725 ( 0.000 0.000 0.000) 0.000 6.736 ( 0.000 0.000 0.000) 0.000 6.750 ( 0.000 0.000 0.000) 0.000 6.750 ( 0.000 0.000 0.000) 0.000 6.792 ( 0.000 0.000 0.000) 0.000 6.852 ( 0.000 0.000 0.000) 0.000 6.882 ( 0.000 0.000 0.000) 0.000 6.882 ( 0.000 0.000 0.000) 0.000 6.916 ( 0.000 0.000 0.000) 0.000 6.917 ( -0.000 -0.000 0.000) 0.000 6.917 ( 0.000 0.000 0.000) 0.000 6.927 ( -0.000 -0.000 0.000) 0.000 6.944 ( 0.000 0.000 0.000) 0.000 6.965 ( 0.000 0.000 0.000) 0.000 6.966 ( -0.000 -0.000 0.000) 0.000 6.966 ( -0.000 -0.000 0.000) 0.000 6.981 ( -0.000 -0.000 0.000) 0.000 7.000 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.050 ( 0.000 0.000 0.000) 0.000 7.050 ( 0.000 0.000 0.000) 0.000 7.057 ( 0.000 0.000 0.000) 0.000 7.057 ( 0.000 0.000 0.000) 0.000 7.063 ( 0.000 0.000 0.000) 0.000 9.794 ( 0.000 0.000 0.000) 0.000 9.837 ( -0.000 -0.000 0.000) 0.000 9.838 ( 0.000 0.000 0.000) 0.000 9.838 ( 0.000 0.000 0.000) 0.000 9.842 ( 0.000 0.000 0.000) 0.000 9.900 ( 0.000 0.000 0.000) 0.000 9.935 ( 0.000 0.000 0.000) 0.000 9.935 ( 0.000 0.000 0.000) 0.000 11.632 ( 0.000 0.000 0.000) 0.000 11.651 ( 0.000 0.000 0.000) 0.000 11.651 ( 0.000 0.000 0.000) 0.000 11.656 ( -0.000 -0.000 0.000) 0.000 11.681 ( 0.000 0.000 0.000) 0.000 11.681 ( 0.000 0.000 0.000) 0.000 11.700 ( 0.000 0.000 0.000) 0.000 11.757 ( -0.000 -0.000 0.000) 0.000 11.757 ( 0.000 0.000 0.000) 0.000 11.759 ( 0.000 0.000 0.000) 0.000 11.768 ( 0.000 0.000 0.000) 0.000 11.770 ( 0.000 0.000 0.000) 0.000 11.774 ( -0.000 -0.000 0.000) 0.000 11.774 ( -0.000 -0.000 0.000) 0.000 11.845 ( 0.000 0.000 0.000) 0.000 11.855 ( 0.000 0.000 0.000) 0.000 11.957 ( 0.000 0.000 0.000) 0.000 11.957 ( 0.000 0.000 0.000) 0.000 11.986 ( -0.000 -0.000 0.000) 0.000 12.107 ( 0.000 0.000 0.000) 0.000 12.161 ( 0.000 0.000 0.000) 0.000 12.170 ( -0.000 -0.000 0.000) 0.000 12.170 ( 0.000 0.000 0.000) 0.000 12.248 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 12.655 12.655 12.655) 21.919 0.806 ( 12.655 12.655 12.655) 21.919 1.224 ( 1.333 1.333 1.333) 2.309 1.224 ( 1.333 1.333 1.333) 2.309 1.230 ( 2.552 2.552 2.552) 4.420 1.300 ( 19.857 19.857 19.857) 34.393 1.333 ( 1.756 1.756 1.756) 3.042 1.333 ( 1.756 1.756 1.756) 3.042 1.388 ( 4.290 4.290 4.290) 7.431 1.564 ( -4.077 -4.077 -4.077) 7.061 1.564 ( -4.077 -4.077 -4.077) 7.061 1.570 ( -0.981 -0.981 -0.981) 1.698 1.580 ( 3.368 3.368 3.368) 5.833 1.580 ( 3.368 3.368 3.368) 5.833 1.643 ( 1.169 1.169 1.169) 2.024 1.698 ( 0.517 0.517 0.517) 0.896 1.706 ( -1.017 -1.017 -1.017) 1.762 1.706 ( -1.017 -1.017 -1.017) 1.762 1.755 ( -0.949 -0.949 -0.949) 1.644 1.757 ( -0.591 -0.591 -0.591) 1.023 1.757 ( -0.591 -0.591 -0.591) 1.023 1.802 ( -0.922 -0.922 -0.922) 1.598 1.802 ( -0.922 -0.922 -0.922) 1.598 1.821 ( -0.465 -0.465 -0.465) 0.805 1.821 ( -0.465 -0.465 -0.465) 0.805 1.851 ( -1.093 -1.093 -1.093) 1.893 1.858 ( -0.556 -0.556 -0.556) 0.964 1.858 ( -0.556 -0.556 -0.556) 0.964 1.874 ( 0.118 0.118 0.118) 0.205 1.889 ( 0.053 0.053 0.053) 0.092 1.889 ( 0.053 0.053 0.053) 0.092 1.945 ( -0.625 -0.625 -0.625) 1.082 1.945 ( -0.625 -0.625 -0.625) 1.082 1.954 ( -1.619 -1.619 -1.619) 2.805 1.956 ( -0.467 -0.467 -0.467) 0.809 1.956 ( -0.467 -0.467 -0.467) 0.809 1.980 ( 1.450 1.450 1.450) 2.511 1.994 ( 1.282 1.282 1.282) 2.221 1.996 ( 0.493 0.493 0.493) 0.854 1.996 ( 0.493 0.493 0.493) 0.854 2.009 ( 0.687 0.687 0.687) 1.189 2.033 ( -1.292 -1.292 -1.292) 2.237 2.047 ( -0.707 -0.707 -0.707) 1.224 2.047 ( -0.707 -0.707 -0.707) 1.224 2.062 ( 0.882 0.882 0.882) 1.527 2.062 ( 0.882 0.882 0.882) 1.527 2.070 ( -0.182 -0.182 -0.182) 0.315 2.104 ( 0.533 0.533 0.533) 0.924 2.104 ( 0.533 0.533 0.533) 0.924 2.109 ( -0.064 -0.064 -0.064) 0.110 2.162 ( 0.177 0.177 0.177) 0.307 2.162 ( 0.177 0.177 0.177) 0.307 2.192 ( 0.804 0.804 0.804) 1.393 2.214 ( 1.734 1.734 1.734) 3.003 2.214 ( 1.734 1.734 1.734) 3.003 2.214 ( -0.168 -0.168 -0.168) 0.291 2.266 ( -0.424 -0.424 -0.424) 0.734 2.266 ( -0.424 -0.424 -0.424) 0.734 2.308 ( -2.951 -2.951 -2.951) 5.112 2.308 ( -2.951 -2.951 -2.951) 5.112 2.329 ( 0.453 0.453 0.453) 0.785 2.336 ( -4.010 -4.010 -4.010) 6.945 2.399 ( 0.282 0.282 0.282) 0.489 2.399 ( 0.282 0.282 0.282) 0.489 2.401 ( 0.148 0.148 0.148) 0.257 2.410 ( -1.181 -1.181 -1.181) 2.046 2.410 ( -1.181 -1.181 -1.181) 2.046 2.476 ( -0.317 -0.317 -0.317) 0.549 2.605 ( -1.544 -1.544 -1.544) 2.675 2.605 ( -1.544 -1.544 -1.544) 2.675 2.640 ( 2.559 2.559 2.559) 4.432 2.664 ( 1.844 1.844 1.844) 3.193 2.664 ( 1.844 1.844 1.844) 3.193 2.674 ( -1.848 -1.848 -1.848) 3.201 2.705 ( 2.992 2.992 2.992) 5.182 2.709 ( 1.321 1.321 1.321) 2.288 2.709 ( 1.321 1.321 1.321) 2.288 2.771 ( 0.158 0.158 0.158) 0.274 2.778 ( 0.817 0.817 0.817) 1.415 2.778 ( 0.817 0.817 0.817) 1.415 2.810 ( 1.553 1.553 1.553) 2.690 2.810 ( 1.553 1.553 1.553) 2.690 2.843 ( -1.612 -1.612 -1.612) 2.792 2.853 ( 1.473 1.473 1.473) 2.552 2.865 ( 0.088 0.088 0.088) 0.152 2.865 ( 0.088 0.088 0.088) 0.152 2.913 ( -0.945 -0.945 -0.945) 1.637 2.913 ( -0.945 -0.945 -0.945) 1.637 2.925 ( 0.363 0.363 0.363) 0.628 3.054 ( -0.363 -0.363 -0.363) 0.629 3.054 ( -0.363 -0.363 -0.363) 0.629 3.098 ( -2.953 -2.953 -2.953) 5.115 3.208 ( -2.947 -2.947 -2.947) 5.105 3.280 ( -3.248 -3.248 -3.248) 5.626 3.280 ( -3.248 -3.248 -3.248) 5.626 3.363 ( -2.704 -2.704 -2.704) 4.684 3.944 ( 1.247 1.247 1.247) 2.159 3.944 ( 1.247 1.247 1.247) 2.159 3.948 ( 1.544 1.544 1.544) 2.674 4.034 ( -0.166 -0.166 -0.166) 0.288 4.034 ( -0.166 -0.166 -0.166) 0.288 4.043 ( -0.564 -0.564 -0.564) 0.977 4.097 ( -0.995 -0.995 -0.995) 1.724 4.097 ( -0.995 -0.995 -0.995) 1.724 4.131 ( -0.354 -0.354 -0.354) 0.614 4.131 ( -0.354 -0.354 -0.354) 0.614 4.154 ( -1.565 -1.565 -1.565) 2.711 4.176 ( -1.821 -1.821 -1.821) 3.154 4.189 ( -1.375 -1.375 -1.375) 2.382 4.189 ( -1.375 -1.375 -1.375) 2.382 4.222 ( -2.077 -2.077 -2.077) 3.598 4.222 ( -2.077 -2.077 -2.077) 3.598 4.249 ( 0.791 0.791 0.791) 1.370 4.270 ( -0.116 -0.116 -0.116) 0.200 4.364 ( 0.935 0.935 0.935) 1.619 4.364 ( 0.935 0.935 0.935) 1.619 4.418 ( 0.262 0.262 0.262) 0.454 4.446 ( -0.559 -0.559 -0.559) 0.969 4.447 ( 0.699 0.699 0.699) 1.212 4.447 ( 0.699 0.699 0.699) 1.212 4.495 ( 1.446 1.446 1.446) 2.505 4.495 ( 1.446 1.446 1.446) 2.505 4.556 ( 1.376 1.376 1.376) 2.383 4.556 ( 1.376 1.376 1.376) 2.383 4.567 ( 1.645 1.645 1.645) 2.849 4.594 ( 0.199 0.199 0.199) 0.345 4.594 ( 0.199 0.199 0.199) 0.345 4.597 ( 1.178 1.178 1.178) 2.040 4.655 ( 0.510 0.510 0.510) 0.882 4.655 ( 0.510 0.510 0.510) 0.882 4.664 ( -0.867 -0.867 -0.867) 1.501 4.728 ( -0.655 -0.655 -0.655) 1.135 4.728 ( -0.655 -0.655 -0.655) 1.135 4.754 ( 1.357 1.357 1.357) 2.350 4.795 ( -1.598 -1.598 -1.598) 2.769 4.795 ( -1.598 -1.598 -1.598) 2.769 4.906 ( -0.480 -0.480 -0.480) 0.831 4.952 ( 2.718 2.718 2.718) 4.708 5.029 ( 0.848 0.848 0.848) 1.469 5.029 ( 0.848 0.848 0.848) 1.469 5.218 ( -1.183 -1.183 -1.183) 2.049 5.305 ( -1.255 -1.255 -1.255) 2.174 5.305 ( -1.255 -1.255 -1.255) 2.174 5.426 ( 1.212 1.212 1.212) 2.100 5.426 ( 1.212 1.212 1.212) 2.100 5.447 ( 1.447 1.447 1.447) 2.507 5.523 ( -6.589 -6.589 -6.589) 11.413 5.649 ( -1.565 -1.565 -1.565) 2.711 5.655 ( -0.546 -0.546 -0.546) 0.946 5.655 ( -0.546 -0.546 -0.546) 0.946 5.755 ( -0.087 -0.087 -0.087) 0.151 5.755 ( -0.087 -0.087 -0.087) 0.151 5.771 ( -0.438 -0.438 -0.438) 0.759 5.771 ( -0.438 -0.438 -0.438) 0.759 5.832 ( -0.552 -0.552 -0.552) 0.956 5.832 ( -0.552 -0.552 -0.552) 0.956 5.845 ( -0.497 -0.497 -0.497) 0.861 5.881 ( -1.655 -1.655 -1.655) 2.867 5.881 ( -1.655 -1.655 -1.655) 2.867 5.969 ( -3.816 -3.816 -3.816) 6.610 6.707 ( 0.707 0.707 0.707) 1.224 6.707 ( 0.707 0.707 0.707) 1.224 6.753 ( 0.624 0.624 0.624) 1.081 6.781 ( 0.675 0.675 0.675) 1.169 6.818 ( 0.543 0.543 0.543) 0.941 6.818 ( 0.543 0.543 0.543) 0.941 6.857 ( 1.400 1.400 1.400) 2.424 6.857 ( 1.400 1.400 1.400) 2.424 6.900 ( 0.887 0.887 0.887) 1.536 6.910 ( 0.448 0.448 0.448) 0.776 6.910 ( 0.448 0.448 0.448) 0.776 6.918 ( 1.884 1.884 1.884) 3.263 6.933 ( 0.685 0.685 0.685) 1.186 6.933 ( 0.685 0.685 0.685) 1.186 6.979 ( 0.429 0.429 0.429) 0.742 6.979 ( 0.429 0.429 0.429) 0.742 6.995 ( 0.673 0.673 0.673) 1.165 7.006 ( -0.506 -0.506 -0.506) 0.877 7.007 ( 0.532 0.532 0.532) 0.921 7.007 ( 0.532 0.532 0.532) 0.921 7.048 ( -0.049 -0.049 -0.049) 0.085 7.048 ( -0.049 -0.049 -0.049) 0.085 7.051 ( 0.352 0.352 0.352) 0.610 7.080 ( -0.387 -0.387 -0.387) 0.670 9.782 ( 1.470 1.470 1.470) 2.546 9.809 ( 0.415 0.415 0.415) 0.719 9.809 ( 0.415 0.415 0.415) 0.719 9.875 ( -0.369 -0.369 -0.369) 0.639 9.879 ( -0.328 -0.328 -0.328) 0.568 9.879 ( -0.328 -0.328 -0.328) 0.568 9.931 ( 0.171 0.171 0.171) 0.296 9.942 ( -0.250 -0.250 -0.250) 0.433 11.622 ( 1.670 1.670 1.670) 2.893 11.622 ( 1.670 1.670 1.670) 2.893 11.662 ( 0.784 0.784 0.784) 1.358 11.662 ( 0.784 0.784 0.784) 1.358 11.667 ( 0.634 0.634 0.634) 1.098 11.698 ( -0.222 -0.222 -0.222) 0.385 11.698 ( -0.222 -0.222 -0.222) 0.385 11.706 ( 1.927 1.927 1.927) 3.338 11.729 ( 0.043 0.043 0.043) 0.074 11.755 ( -0.318 -0.318 -0.318) 0.552 11.755 ( -0.318 -0.318 -0.318) 0.552 11.798 ( -0.128 -0.128 -0.128) 0.222 11.798 ( -0.128 -0.128 -0.128) 0.222 11.840 ( -0.271 -0.271 -0.271) 0.469 11.842 ( -0.179 -0.179 -0.179) 0.311 11.842 ( -0.179 -0.179 -0.179) 0.311 11.862 ( 0.812 0.812 0.812) 1.407 11.932 ( 1.160 1.160 1.160) 2.010 12.031 ( 1.059 1.059 1.059) 1.834 12.031 ( 1.059 1.059 1.059) 1.834 12.205 ( -3.383 -3.383 -3.383) 5.859 12.229 ( -2.509 -2.509 -2.509) 4.346 12.229 ( -2.509 -2.509 -2.509) 4.346 12.276 ( -3.202 -3.202 -3.202) 5.546 ======================= Grid point 32 (8/10) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -10.510 10.099 10.099) 17.732 1.010 ( 10.510 10.099 10.099) 17.732 1.099 ( -12.275 10.366 10.366) 19.120 1.099 ( 12.275 10.366 10.366) 19.120 1.366 ( -0.250 -0.965 -0.965) 1.387 1.366 ( 0.250 -0.965 -0.965) 1.387 1.424 ( -0.261 -2.064 -2.064) 2.930 1.424 ( 0.261 -2.064 -2.064) 2.930 1.522 ( -2.570 -2.364 -2.364) 4.217 1.522 ( 2.570 -2.364 -2.364) 4.217 1.567 ( -0.328 -1.107 -1.107) 1.600 1.567 ( 0.328 -1.107 -1.107) 1.600 1.632 ( -0.186 -0.135 -0.135) 0.267 1.632 ( 0.186 -0.135 -0.135) 0.267 1.697 ( -4.753 -0.960 -0.960) 4.943 1.697 ( 4.753 -0.960 -0.960) 4.943 1.730 ( -0.063 1.709 1.709) 2.418 1.730 ( 0.063 1.709 1.709) 2.418 1.740 ( -0.824 0.862 0.862) 1.472 1.740 ( 0.824 0.862 0.862) 1.472 1.759 ( -4.327 0.447 0.447) 4.373 1.759 ( 4.327 0.447 0.447) 4.373 1.804 ( -5.141 1.153 1.153) 5.394 1.804 ( 5.141 1.153 1.153) 5.394 1.833 ( -5.710 1.875 1.875) 6.296 1.833 ( 5.710 1.875 1.875) 6.296 1.854 ( -2.084 0.671 0.671) 2.290 1.854 ( 2.084 0.671 0.671) 2.290 1.878 ( -0.801 -0.363 -0.363) 0.951 1.878 ( 0.801 -0.363 -0.363) 0.951 1.914 ( -4.171 0.078 0.078) 4.173 1.914 ( 4.171 0.078 0.078) 4.173 1.927 ( -0.829 0.340 0.340) 0.958 1.927 ( 0.829 0.340 0.340) 0.958 1.944 ( -0.573 -0.052 -0.052) 0.578 1.944 ( 0.573 -0.052 -0.052) 0.578 1.972 ( -1.789 -0.458 -0.458) 1.902 1.972 ( 1.789 -0.458 -0.458) 1.902 1.990 ( -0.532 -0.148 -0.148) 0.571 1.990 ( 0.532 -0.148 -0.148) 0.571 2.006 ( -0.868 2.732 2.732) 3.960 2.006 ( 0.868 2.732 2.732) 3.960 2.035 ( -1.909 -1.278 -1.278) 2.629 2.035 ( 1.909 -1.278 -1.278) 2.629 2.058 ( -0.472 0.138 0.138) 0.511 2.058 ( 0.472 0.138 0.138) 0.511 2.075 ( -0.361 0.398 0.398) 0.668 2.075 ( 0.361 0.398 0.398) 0.668 2.124 ( -0.002 0.741 0.741) 1.048 2.124 ( 0.002 0.741 0.741) 1.048 2.139 ( -1.373 1.775 1.775) 2.861 2.139 ( 1.373 1.775 1.775) 2.861 2.206 ( -0.197 1.626 1.626) 2.308 2.206 ( 0.197 1.626 1.626) 2.308 2.222 ( -2.470 1.268 1.268) 3.053 2.222 ( 2.470 1.268 1.268) 3.053 2.250 ( -1.617 0.536 0.536) 1.786 2.250 ( 1.617 0.536 0.536) 1.786 2.264 ( -0.083 1.036 1.036) 1.467 2.264 ( 0.083 1.036 1.036) 1.467 2.333 ( -0.451 0.797 0.797) 1.214 2.333 ( 0.451 0.797 0.797) 1.214 2.387 ( -1.439 -1.765 -1.765) 2.881 2.387 ( 1.439 -1.765 -1.765) 2.881 2.449 ( -0.054 -1.266 -1.266) 1.792 2.449 ( 0.054 -1.266 -1.266) 1.792 2.491 ( -0.134 -3.070 -3.070) 4.344 2.491 ( 0.134 -3.070 -3.070) 4.344 2.523 ( -1.351 -3.490 -3.490) 5.117 2.523 ( 1.351 -3.490 -3.490) 5.117 2.669 ( -0.842 1.129 1.129) 1.805 2.669 ( 0.842 1.129 1.129) 1.805 2.692 ( -1.317 1.480 1.480) 2.473 2.692 ( 1.317 1.480 1.480) 2.473 2.731 ( -1.460 0.251 0.251) 1.502 2.731 ( 1.460 0.251 0.251) 1.502 2.753 ( -0.889 1.386 1.386) 2.152 2.753 ( 0.889 1.386 1.386) 2.152 2.785 ( -2.668 -0.750 -0.750) 2.871 2.785 ( 2.668 -0.750 -0.750) 2.871 2.827 ( -0.692 1.600 1.600) 2.367 2.827 ( 0.692 1.600 1.600) 2.367 2.850 ( -2.134 -0.589 -0.589) 2.291 2.850 ( 2.134 -0.589 -0.589) 2.291 2.867 ( -1.124 0.085 0.085) 1.131 2.867 ( 1.124 0.085 0.085) 1.131 2.918 ( -1.730 -1.034 -1.034) 2.265 2.918 ( 1.730 -1.034 -1.034) 2.265 2.947 ( -5.291 0.822 0.822) 5.417 2.947 ( 5.291 0.822 0.822) 5.417 3.091 ( -0.395 -0.723 -0.723) 1.096 3.091 ( 0.395 -0.723 -0.723) 1.096 3.185 ( -2.422 -3.972 -3.972) 6.116 3.185 ( 2.422 -3.972 -3.972) 6.116 3.294 ( -3.064 -3.783 -3.783) 6.166 3.294 ( 3.064 -3.783 -3.783) 6.166 3.955 ( -0.081 1.698 1.698) 2.402 3.955 ( 0.081 1.698 1.698) 2.402 3.995 ( -1.745 0.374 0.374) 1.823 3.995 ( 1.745 0.374 0.374) 1.823 4.050 ( -0.931 -0.067 -0.067) 0.935 4.050 ( 0.931 -0.067 -0.067) 0.935 4.075 ( -0.968 -0.261 -0.261) 1.035 4.075 ( 0.968 -0.261 -0.261) 1.035 4.127 ( -0.383 -1.088 -1.088) 1.586 4.127 ( 0.383 -1.088 -1.088) 1.586 4.143 ( -0.021 -1.679 -1.679) 2.374 4.143 ( 0.021 -1.679 -1.679) 2.374 4.177 ( -0.441 -2.197 -2.197) 3.138 4.177 ( 0.441 -2.197 -2.197) 3.138 4.202 ( -0.182 -2.697 -2.697) 3.818 4.202 ( 0.182 -2.697 -2.697) 3.818 4.263 ( -0.546 0.438 0.438) 0.826 4.263 ( 0.546 0.438 0.438) 0.826 4.374 ( -0.278 1.507 1.507) 2.150 4.374 ( 0.278 1.507 1.507) 2.150 4.428 ( -0.934 0.121 0.121) 0.949 4.428 ( 0.934 0.121 0.121) 0.949 4.454 ( -0.177 -0.489 -0.489) 0.713 4.454 ( 0.177 -0.489 -0.489) 0.713 4.526 ( -1.601 2.757 2.757) 4.215 4.526 ( 1.601 2.757 2.757) 4.215 4.537 ( -1.629 2.805 2.805) 4.288 4.537 ( 1.629 2.805 2.805) 4.288 4.581 ( -0.011 1.589 1.589) 2.247 4.581 ( 0.011 1.589 1.589) 2.247 4.635 ( -0.051 0.316 0.316) 0.450 4.635 ( 0.051 0.316 0.316) 0.450 4.674 ( -1.319 -1.051 -1.051) 1.987 4.674 ( 1.319 -1.051 -1.051) 1.987 4.694 ( -3.653 -0.495 -0.495) 3.719 4.694 ( 3.653 -0.495 -0.495) 3.719 4.721 ( -2.353 -0.890 -0.890) 2.668 4.721 ( 2.353 -0.890 -0.890) 2.668 4.771 ( -0.008 -0.528 -0.528) 0.747 4.771 ( 0.008 -0.528 -0.528) 0.747 4.930 ( -2.331 2.895 2.895) 4.711 4.930 ( 2.331 2.895 2.895) 4.711 5.078 ( -0.748 0.332 0.332) 0.884 5.078 ( 0.748 0.332 0.332) 0.884 5.203 ( -3.661 -1.399 -1.399) 4.161 5.203 ( 3.661 -1.399 -1.399) 4.161 5.386 ( -6.059 -6.166 -6.166) 10.619 5.386 ( 6.059 -6.166 -6.166) 10.619 5.427 ( -0.019 2.993 2.993) 4.233 5.427 ( 0.019 2.993 2.993) 4.233 5.549 ( -5.833 0.441 0.441) 5.866 5.549 ( 5.833 0.441 0.441) 5.866 5.665 ( -0.088 -1.500 -1.500) 2.123 5.665 ( 0.088 -1.500 -1.500) 2.123 5.745 ( -0.603 -0.037 -0.037) 0.605 5.745 ( 0.603 -0.037 -0.037) 0.605 5.781 ( -0.963 -1.851 -1.851) 2.789 5.781 ( 0.963 -1.851 -1.851) 2.789 5.819 ( -0.818 -0.466 -0.466) 1.050 5.819 ( 0.818 -0.466 -0.466) 1.050 5.848 ( -0.763 -0.538 -0.538) 1.077 5.848 ( 0.763 -0.538 -0.538) 1.077 5.899 ( -2.733 -2.858 -2.858) 4.879 5.899 ( 2.733 -2.858 -2.858) 4.879 6.721 ( -0.225 0.813 0.813) 1.171 6.721 ( 0.225 0.813 0.813) 1.171 6.766 ( -1.134 0.556 0.556) 1.380 6.766 ( 1.134 0.556 0.556) 1.380 6.817 ( -0.002 -0.030 -0.030) 0.043 6.817 ( 0.002 -0.030 -0.030) 0.043 6.887 ( -0.634 1.428 1.428) 2.117 6.887 ( 0.634 1.428 1.428) 2.117 6.915 ( -0.859 1.225 1.225) 1.933 6.915 ( 0.859 1.225 1.225) 1.933 6.917 ( -0.240 0.771 0.771) 1.117 6.917 ( 0.240 0.771 0.771) 1.117 6.957 ( -0.463 0.403 0.403) 0.735 6.957 ( 0.463 0.403 0.403) 0.735 6.971 ( -0.470 0.462 0.462) 0.805 6.971 ( 0.470 0.462 0.462) 0.805 7.005 ( -0.393 1.048 1.048) 1.533 7.005 ( 0.393 1.048 1.048) 1.533 7.017 ( -0.621 0.538 0.538) 0.982 7.017 ( 0.621 0.538 0.538) 0.982 7.034 ( -1.073 0.551 0.551) 1.326 7.034 ( 1.073 0.551 0.551) 1.326 7.072 ( -0.665 -0.573 -0.573) 1.049 7.072 ( 0.665 -0.573 -0.573) 1.049 9.804 ( -0.444 1.003 1.003) 1.486 9.804 ( 0.444 1.003 1.003) 1.486 9.839 ( -2.145 0.298 0.298) 2.186 9.839 ( 2.145 0.298 0.298) 2.186 9.881 ( -0.005 -0.615 -0.615) 0.870 9.881 ( 0.005 -0.615 -0.615) 0.870 9.936 ( -0.331 -0.019 -0.019) 0.332 9.936 ( 0.331 -0.019 -0.019) 0.332 11.653 ( -0.036 1.024 1.024) 1.448 11.653 ( 0.036 1.024 1.024) 1.448 11.659 ( -0.084 1.322 1.322) 1.871 11.659 ( 0.084 1.322 1.322) 1.871 11.685 ( -0.005 0.574 0.574) 0.812 11.685 ( 0.005 0.574 0.574) 0.812 11.712 ( -1.173 1.000 1.000) 1.837 11.712 ( 1.173 1.000 1.000) 1.837 11.737 ( -1.003 0.758 0.758) 1.468 11.737 ( 1.003 0.758 0.758) 1.468 11.776 ( -0.843 -0.729 -0.729) 1.331 11.776 ( 0.843 -0.729 -0.729) 1.331 11.822 ( -0.294 -0.094 -0.094) 0.323 11.822 ( 0.294 -0.094 -0.094) 0.323 11.831 ( -0.048 -0.434 -0.434) 0.616 11.831 ( 0.048 -0.434 -0.434) 0.616 11.906 ( -2.768 2.321 2.321) 4.294 11.906 ( 2.768 2.321 2.321) 4.294 12.071 ( -0.820 -0.550 -0.550) 1.130 12.071 ( 0.820 -0.550 -0.550) 1.130 12.149 ( -1.220 -2.214 -2.214) 3.361 12.149 ( 1.220 -2.214 -2.214) 3.361 12.233 ( -0.891 -4.054 -4.054) 5.802 12.233 ( 0.891 -4.054 -4.054) 5.802 ======================= Grid point 39 (9/10) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 0.000 0.000 11.520) 11.520 1.198 ( 0.000 0.000 7.360) 7.360 1.198 ( 0.000 0.000 7.360) 7.360 1.264 ( 0.000 0.000 11.594) 11.594 1.269 ( -0.000 -0.000 2.968) 2.968 1.269 ( 0.000 0.000 2.968) 2.968 1.367 ( 0.000 0.000 2.885) 2.885 1.444 ( 0.000 0.000 3.250) 3.250 1.518 ( 0.000 0.000 -6.031) 6.031 1.518 ( 0.000 0.000 -6.031) 6.031 1.530 ( -0.000 -0.000 -2.504) 2.504 1.608 ( 0.000 0.000 -4.857) 4.857 1.611 ( 0.000 0.000 -5.924) 5.924 1.611 ( 0.000 0.000 -5.924) 5.924 1.623 ( -0.000 -0.000 -6.368) 6.368 1.675 ( -0.000 -0.000 -6.569) 6.569 1.737 ( 0.000 0.000 3.447) 3.447 1.737 ( 0.000 0.000 3.447) 3.447 1.754 ( -0.000 -0.000 3.794) 3.794 1.786 ( 0.000 0.000 1.936) 1.936 1.794 ( 0.000 0.000 -2.381) 2.381 1.804 ( 0.000 0.000 -3.927) 3.927 1.815 ( 0.000 0.000 -1.896) 1.896 1.820 ( -0.000 -0.000 0.565) 0.565 1.820 ( -0.000 -0.000 0.565) 0.565 1.833 ( 0.000 0.000 -2.305) 2.305 1.837 ( -0.000 -0.000 2.610) 2.610 1.837 ( 0.000 0.000 2.610) 2.610 1.885 ( 0.000 0.000 -3.499) 3.499 1.896 ( 0.000 0.000 -1.068) 1.068 1.896 ( 0.000 0.000 -1.068) 1.068 1.926 ( 0.000 0.000 -1.920) 1.920 1.944 ( 0.000 0.000 -1.123) 1.123 1.944 ( 0.000 0.000 -1.123) 1.123 1.948 ( 0.000 0.000 0.206) 0.206 1.953 ( 0.000 0.000 1.114) 1.114 1.979 ( 0.000 0.000 4.360) 4.360 1.990 ( 0.000 0.000 0.400) 0.400 2.012 ( 0.000 0.000 -1.748) 1.748 2.012 ( 0.000 0.000 -1.748) 1.748 2.029 ( -0.000 -0.000 0.443) 0.443 2.036 ( -0.000 -0.000 -2.452) 2.452 2.041 ( 0.000 0.000 1.991) 1.991 2.041 ( 0.000 0.000 1.991) 1.991 2.085 ( -0.000 -0.000 0.701) 0.701 2.087 ( 0.000 0.000 4.055) 4.055 2.111 ( 0.000 0.000 1.230) 1.230 2.114 ( 0.000 0.000 3.641) 3.641 2.120 ( -0.000 -0.000 5.728) 5.728 2.120 ( 0.000 0.000 5.728) 5.728 2.165 ( -0.000 -0.000 2.849) 2.849 2.167 ( 0.000 0.000 5.702) 5.702 2.167 ( 0.000 0.000 5.702) 5.702 2.202 ( -0.000 -0.000 5.020) 5.020 2.202 ( 0.000 0.000 5.020) 5.020 2.204 ( 0.000 0.000 0.858) 0.858 2.231 ( 0.000 0.000 7.386) 7.386 2.265 ( 0.000 0.000 6.024) 6.024 2.277 ( -0.000 -0.000 -1.060) 1.060 2.277 ( 0.000 0.000 -1.060) 1.060 2.318 ( -0.000 -0.000 0.830) 0.830 2.318 ( 0.000 0.000 0.830) 0.830 2.327 ( -0.000 -0.000 2.292) 2.292 2.346 ( 0.000 0.000 1.327) 1.327 2.422 ( 0.000 0.000 -1.451) 1.451 2.422 ( 0.000 0.000 -1.451) 1.451 2.432 ( -0.000 -0.000 -4.222) 4.222 2.449 ( -0.000 -0.000 -3.253) 3.253 2.587 ( 0.000 0.000 -6.209) 6.209 2.600 ( 0.000 0.000 -5.716) 5.716 2.641 ( 0.000 0.000 -7.313) 7.313 2.641 ( 0.000 0.000 -7.313) 7.313 2.693 ( 0.000 0.000 4.411) 4.411 2.721 ( 0.000 0.000 -0.120) 0.120 2.725 ( -0.000 -0.000 3.215) 3.215 2.727 ( -0.000 -0.000 0.553) 0.553 2.727 ( 0.000 0.000 0.553) 0.553 2.772 ( 0.000 0.000 -2.842) 2.842 2.783 ( 0.000 0.000 1.970) 1.970 2.828 ( 0.000 0.000 1.253) 1.253 2.828 ( 0.000 0.000 1.253) 1.253 2.838 ( 0.000 0.000 -1.185) 1.185 2.849 ( -0.000 -0.000 -0.470) 0.470 2.849 ( 0.000 0.000 -0.470) 0.470 2.872 ( 0.000 0.000 -0.674) 0.674 2.882 ( 0.000 0.000 -1.682) 1.682 2.882 ( 0.000 0.000 -1.682) 1.682 2.905 ( 0.000 0.000 -2.659) 2.659 2.976 ( 0.000 0.000 3.232) 3.232 3.030 ( -0.000 -0.000 2.488) 2.488 3.031 ( 0.000 0.000 1.006) 1.006 3.031 ( 0.000 0.000 1.006) 1.006 3.178 ( 0.000 0.000 -3.486) 3.486 3.184 ( -0.000 -0.000 -4.565) 4.565 3.184 ( 0.000 0.000 -4.565) 4.565 3.244 ( 0.000 0.000 -6.180) 6.180 3.970 ( 0.000 0.000 2.588) 2.588 3.990 ( 0.000 0.000 0.387) 0.387 4.010 ( 0.000 0.000 0.651) 0.651 4.010 ( 0.000 0.000 0.651) 0.651 4.013 ( -0.000 -0.000 -0.078) 0.078 4.071 ( 0.000 0.000 1.123) 1.123 4.080 ( -0.000 -0.000 0.175) 0.175 4.080 ( 0.000 0.000 0.175) 0.175 4.083 ( -0.000 -0.000 1.183) 1.183 4.104 ( -0.000 -0.000 -4.128) 4.128 4.117 ( 0.000 0.000 0.356) 0.356 4.117 ( 0.000 0.000 0.356) 0.356 4.167 ( 0.000 0.000 -4.802) 4.802 4.169 ( -0.000 -0.000 -6.687) 6.687 4.171 ( -0.000 -0.000 -3.164) 3.164 4.171 ( 0.000 0.000 -3.164) 3.164 4.267 ( 0.000 0.000 0.715) 0.715 4.267 ( 0.000 0.000 0.715) 0.715 4.383 ( 0.000 0.000 2.444) 2.444 4.399 ( 0.000 0.000 1.947) 1.947 4.428 ( 0.000 0.000 -0.400) 0.400 4.428 ( 0.000 0.000 -0.400) 0.400 4.438 ( -0.000 -0.000 0.027) 0.027 4.455 ( 0.000 0.000 -1.471) 1.471 4.546 ( 0.000 0.000 6.192) 6.192 4.560 ( 0.000 0.000 3.474) 3.474 4.560 ( 0.000 0.000 3.474) 3.474 4.586 ( 0.000 0.000 5.336) 5.336 4.604 ( 0.000 0.000 1.351) 1.351 4.604 ( 0.000 0.000 1.351) 1.351 4.612 ( 0.000 0.000 0.846) 0.846 4.657 ( 0.000 0.000 0.123) 0.123 4.681 ( 0.000 0.000 -0.270) 0.270 4.685 ( -0.000 -0.000 -1.670) 1.670 4.685 ( 0.000 0.000 -1.670) 1.670 4.689 ( 0.000 0.000 -0.975) 0.975 4.698 ( 0.000 0.000 -0.502) 0.502 4.724 ( 0.000 0.000 -2.419) 2.419 4.724 ( 0.000 0.000 -2.419) 2.419 4.760 ( 0.000 0.000 -1.336) 1.336 4.971 ( 0.000 0.000 7.593) 7.593 4.998 ( -0.000 -0.000 3.425) 3.425 4.998 ( 0.000 0.000 3.425) 3.425 5.168 ( 0.000 0.000 -4.084) 4.084 5.215 ( 0.000 0.000 -4.133) 4.133 5.215 ( 0.000 0.000 -4.133) 4.133 5.220 ( -0.000 -0.000 -4.692) 4.692 5.305 ( 0.000 0.000 -6.367) 6.367 5.426 ( 0.000 0.000 6.922) 6.922 5.533 ( 0.000 0.000 1.404) 1.404 5.555 ( -0.000 -0.000 0.561) 0.561 5.555 ( 0.000 0.000 0.561) 0.561 5.582 ( -0.000 -0.000 -0.651) 0.651 5.682 ( 0.000 0.000 -5.241) 5.241 5.737 ( 0.000 0.000 0.088) 0.088 5.737 ( 0.000 0.000 0.088) 0.088 5.765 ( 0.000 0.000 -2.041) 2.041 5.765 ( 0.000 0.000 -2.041) 2.041 5.810 ( 0.000 0.000 0.532) 0.532 5.828 ( 0.000 0.000 0.093) 0.093 5.844 ( 0.000 0.000 -1.243) 1.243 5.849 ( -0.000 -0.000 -1.687) 1.687 5.849 ( 0.000 0.000 -1.687) 1.687 5.871 ( 0.000 0.000 -1.945) 1.945 6.733 ( 0.000 0.000 1.384) 1.384 6.747 ( 0.000 0.000 1.060) 1.060 6.762 ( 0.000 0.000 0.994) 0.994 6.762 ( 0.000 0.000 0.994) 0.994 6.805 ( 0.000 0.000 -0.631) 0.631 6.822 ( 0.000 0.000 -2.318) 2.318 6.909 ( -0.000 -0.000 2.112) 2.112 6.909 ( 0.000 0.000 2.112) 2.112 6.912 ( 0.000 0.000 1.609) 1.609 6.938 ( 0.000 0.000 1.512) 1.512 6.938 ( 0.000 0.000 1.512) 1.512 6.942 ( 0.000 0.000 0.074) 0.074 6.949 ( -0.000 -0.000 1.191) 1.191 6.964 ( 0.000 0.000 -0.335) 0.335 6.969 ( -0.000 -0.000 0.152) 0.152 6.969 ( 0.000 0.000 0.152) 0.152 7.008 ( 0.000 0.000 1.847) 1.847 7.011 ( 0.000 0.000 1.255) 1.255 7.033 ( -0.000 -0.000 -0.766) 0.766 7.033 ( 0.000 0.000 -0.766) 0.766 7.035 ( 0.000 0.000 1.298) 1.298 7.056 ( 0.000 0.000 -0.690) 0.690 7.061 ( 0.000 0.000 -0.147) 0.147 7.061 ( 0.000 0.000 -0.147) 0.147 9.809 ( 0.000 0.000 1.557) 1.557 9.842 ( -0.000 -0.000 0.384) 0.384 9.843 ( 0.000 0.000 0.386) 0.386 9.843 ( 0.000 0.000 0.386) 0.386 9.845 ( 0.000 0.000 0.271) 0.271 9.885 ( 0.000 0.000 -1.493) 1.493 9.936 ( 0.000 0.000 0.046) 0.046 9.936 ( 0.000 0.000 0.046) 0.046 11.658 ( 0.000 0.000 2.422) 2.422 11.671 ( 0.000 0.000 1.827) 1.827 11.671 ( 0.000 0.000 1.827) 1.827 11.682 ( -0.000 -0.000 2.166) 2.166 11.693 ( 0.000 0.000 0.996) 0.996 11.693 ( 0.000 0.000 0.996) 0.996 11.709 ( 0.000 0.000 0.635) 0.635 11.739 ( 0.000 0.000 -1.306) 1.306 11.739 ( 0.000 0.000 -1.306) 1.306 11.756 ( 0.000 0.000 -1.532) 1.532 11.771 ( 0.000 0.000 1.346) 1.346 11.780 ( 0.000 0.000 1.160) 1.160 11.794 ( 0.000 0.000 1.328) 1.328 11.794 ( 0.000 0.000 1.328) 1.328 11.833 ( 0.000 0.000 -0.961) 0.961 11.842 ( 0.000 0.000 -1.253) 1.253 11.952 ( 0.000 0.000 -0.328) 0.328 11.952 ( 0.000 0.000 -0.328) 0.328 12.016 ( 0.000 0.000 2.879) 2.879 12.094 ( 0.000 0.000 -0.904) 0.904 12.134 ( 0.000 0.000 -2.359) 2.359 12.135 ( -0.000 -0.000 -3.024) 3.024 12.135 ( -0.000 -0.000 -3.024) 3.024 12.196 ( 0.000 0.000 -4.779) 4.779 ======================= Grid point 78 (10/10) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.427 ( -4.272 -4.272 -4.272) 7.399 1.427 ( -4.274 -4.274 -4.274) 7.402 1.427 ( -4.197 -4.197 -4.197) 7.269 1.427 ( 4.197 4.197 4.197) 7.269 1.427 ( 4.274 4.274 4.274) 7.402 1.427 ( 4.272 4.272 4.272) 7.399 1.521 ( -3.043 -3.043 -3.043) 5.271 1.521 ( -3.109 -3.109 -3.109) 5.385 1.521 ( -1.374 -1.374 -1.374) 2.380 1.521 ( 1.374 1.374 1.374) 2.380 1.521 ( 3.109 3.109 3.109) 5.385 1.521 ( 3.043 3.043 3.043) 5.271 1.780 ( -0.585 -0.585 -0.585) 1.014 1.780 ( -0.585 -0.585 -0.585) 1.014 1.780 ( -0.585 -0.585 -0.585) 1.014 1.780 ( 0.585 0.585 0.585) 1.014 1.780 ( 0.585 0.585 0.585) 1.014 1.780 ( 0.585 0.585 0.585) 1.014 1.834 ( -1.712 -1.712 -1.712) 2.965 1.834 ( -1.491 -1.491 -1.491) 2.583 1.834 ( -1.324 -1.324 -1.324) 2.294 1.834 ( 1.324 1.324 1.324) 2.294 1.834 ( 1.491 1.491 1.491) 2.583 1.834 ( 1.712 1.712 1.712) 2.965 1.867 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.979 ( -0.786 -0.786 -0.786) 1.362 1.979 ( -0.803 -0.803 -0.803) 1.391 1.979 ( -0.481 -0.481 -0.481) 0.832 1.979 ( 0.481 0.481 0.481) 0.832 1.979 ( 0.803 0.803 0.803) 1.391 1.979 ( 0.786 0.786 0.786) 1.362 2.072 ( -1.574 -1.574 -1.574) 2.727 2.072 ( -1.605 -1.605 -1.605) 2.779 2.072 ( -0.568 -0.568 -0.568) 0.984 2.072 ( 0.568 0.568 0.568) 0.984 2.072 ( 1.605 1.605 1.605) 2.779 2.072 ( 1.574 1.574 1.574) 2.727 2.180 ( -1.512 -1.512 -1.512) 2.619 2.180 ( -1.533 -1.533 -1.533) 2.656 2.180 ( -0.364 -0.364 -0.364) 0.630 2.180 ( 0.364 0.364 0.364) 0.630 2.180 ( 1.533 1.533 1.533) 2.656 2.180 ( 1.512 1.512 1.512) 2.619 2.257 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.367 ( -2.120 -2.120 -2.120) 3.671 2.367 ( -1.603 -1.603 -1.603) 2.776 2.367 ( -1.416 -1.416 -1.416) 2.453 2.367 ( 1.416 1.416 1.416) 2.453 2.367 ( 1.603 1.603 1.603) 2.776 2.367 ( 2.120 2.120 2.120) 3.671 2.435 ( -5.561 -5.561 -5.561) 9.631 2.435 ( -2.995 -2.995 -2.995) 5.187 2.435 ( -2.868 -2.868 -2.868) 4.967 2.435 ( 2.868 2.868 2.868) 4.967 2.435 ( 2.995 2.995 2.995) 5.187 2.435 ( 5.561 5.561 5.561) 9.631 2.441 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.739 ( -0.631 -0.631 -0.631) 1.094 2.739 ( -0.640 -0.640 -0.640) 1.109 2.739 ( -0.153 -0.153 -0.153) 0.265 2.739 ( 0.153 0.153 0.153) 0.265 2.739 ( 0.640 0.640 0.640) 1.109 2.739 ( 0.631 0.631 0.631) 1.094 2.842 ( -1.649 -1.649 -1.649) 2.856 2.842 ( -1.081 -1.081 -1.081) 1.872 2.842 ( -0.977 -0.977 -0.977) 1.691 2.842 ( 0.977 0.977 0.977) 1.691 2.842 ( 1.081 1.081 1.081) 1.872 2.842 ( 1.649 1.649 1.649) 2.856 2.853 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 3.076 ( -0.000 -0.000 -0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.097 ( -3.728 -3.728 -3.728) 6.457 3.097 ( -2.609 -2.609 -2.609) 4.519 3.097 ( -2.328 -2.328 -2.328) 4.032 3.097 ( 2.328 2.328 2.328) 4.032 3.097 ( 2.609 2.609 2.609) 4.519 3.097 ( 3.728 3.728 3.728) 6.457 4.020 ( -1.180 -1.180 -1.180) 2.044 4.020 ( -1.206 -1.206 -1.206) 2.089 4.020 ( -0.562 -0.562 -0.562) 0.973 4.020 ( 0.562 0.562 0.562) 0.973 4.020 ( 1.206 1.206 1.206) 2.089 4.020 ( 1.180 1.180 1.180) 2.044 4.095 ( -0.537 -0.537 -0.537) 0.930 4.095 ( -0.541 -0.541 -0.541) 0.936 4.095 ( -0.485 -0.485 -0.485) 0.840 4.095 ( 0.485 0.485 0.485) 0.840 4.095 ( 0.541 0.541 0.541) 0.936 4.095 ( 0.537 0.537 0.537) 0.930 4.121 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.424 ( -0.762 -0.762 -0.762) 1.319 4.424 ( -0.769 -0.769 -0.769) 1.332 4.424 ( -0.120 -0.120 -0.120) 0.208 4.424 ( 0.120 0.120 0.120) 0.208 4.424 ( 0.769 0.769 0.769) 1.332 4.424 ( 0.762 0.762 0.762) 1.319 4.623 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.642 ( -0.953 -0.953 -0.953) 1.651 4.642 ( -0.964 -0.964 -0.964) 1.669 4.642 ( -0.173 -0.173 -0.173) 0.299 4.642 ( 0.173 0.173 0.173) 0.299 4.642 ( 0.964 0.964 0.964) 1.669 4.642 ( 0.953 0.953 0.953) 1.651 4.694 ( -1.653 -1.653 -1.653) 2.864 4.694 ( -1.627 -1.627 -1.627) 2.818 4.694 ( -1.551 -1.551 -1.551) 2.687 4.694 ( 1.551 1.551 1.551) 2.687 4.694 ( 1.627 1.627 1.627) 2.818 4.694 ( 1.653 1.653 1.653) 2.864 5.060 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.143 ( -3.334 -3.334 -3.334) 5.774 5.143 ( -3.213 -3.213 -3.213) 5.566 5.143 ( -2.988 -2.988 -2.988) 5.176 5.143 ( 2.988 2.988 2.988) 5.176 5.143 ( 3.213 3.213 3.213) 5.566 5.143 ( 3.334 3.334 3.334) 5.774 5.562 ( -2.389 -2.389 -2.389) 4.138 5.562 ( -2.408 -2.408 -2.408) 4.171 5.562 ( -2.111 -2.111 -2.111) 3.656 5.562 ( 2.111 2.111 2.111) 3.656 5.562 ( 2.408 2.408 2.408) 4.171 5.562 ( 2.389 2.389 2.389) 4.138 5.739 ( 0.000 0.000 0.000) 0.000 5.739 ( 0.000 0.000 0.000) 0.000 5.739 ( 0.000 0.000 0.000) 0.000 5.739 ( 0.000 0.000 0.000) 0.000 5.831 ( -0.604 -0.604 -0.604) 1.046 5.831 ( -0.607 -0.607 -0.607) 1.051 5.831 ( -0.558 -0.558 -0.558) 0.966 5.831 ( 0.558 0.558 0.558) 0.966 5.831 ( 0.607 0.607 0.607) 1.051 5.831 ( 0.604 0.604 0.604) 1.046 6.774 ( -1.134 -1.134 -1.134) 1.964 6.774 ( -1.152 -1.152 -1.152) 1.996 6.774 ( -0.323 -0.323 -0.323) 0.560 6.774 ( 0.323 0.323 0.323) 0.560 6.774 ( 1.152 1.152 1.152) 1.996 6.774 ( 1.134 1.134 1.134) 1.964 6.951 ( -0.000 -0.000 -0.000) 0.000 6.951 ( -0.000 -0.000 -0.000) 0.000 6.951 ( 0.000 0.000 0.000) 0.000 6.951 ( 0.000 0.000 0.000) 0.000 6.951 ( -0.600 -0.600 -0.600) 1.040 6.951 ( -0.383 -0.383 -0.383) 0.663 6.951 ( -0.348 -0.348 -0.348) 0.603 6.951 ( 0.348 0.348 0.348) 0.603 6.951 ( 0.383 0.383 0.383) 0.663 6.951 ( 0.600 0.600 0.600) 1.040 7.038 ( -0.579 -0.579 -0.579) 1.003 7.038 ( -0.585 -0.585 -0.585) 1.014 7.038 ( -0.104 -0.104 -0.104) 0.179 7.038 ( 0.104 0.104 0.104) 0.179 7.038 ( 0.585 0.585 0.585) 1.014 7.038 ( 0.579 0.579 0.579) 1.003 7.052 ( -0.000 -0.000 -0.000) 0.000 7.052 ( 0.000 0.000 0.000) 0.000 9.847 ( -0.725 -0.725 -0.725) 1.255 9.847 ( -0.725 -0.725 -0.725) 1.255 9.847 ( -0.718 -0.718 -0.718) 1.243 9.847 ( 0.718 0.718 0.718) 1.243 9.847 ( 0.725 0.725 0.725) 1.255 9.847 ( 0.725 0.725 0.725) 1.255 9.936 ( 0.000 0.000 0.000) 0.000 9.936 ( 0.000 0.000 0.000) 0.000 11.706 ( -0.000 -0.000 -0.000) 0.000 11.706 ( -0.000 -0.000 -0.000) 0.000 11.706 ( 0.000 0.000 0.000) 0.000 11.706 ( 0.000 0.000 0.000) 0.000 11.712 ( -1.003 -1.003 -1.003) 1.737 11.712 ( -0.964 -0.964 -0.964) 1.670 11.712 ( -0.894 -0.894 -0.894) 1.549 11.712 ( 0.894 0.894 0.894) 1.549 11.712 ( 0.964 0.964 0.964) 1.670 11.712 ( 1.003 1.003 1.003) 1.737 11.809 ( -1.189 -1.189 -1.189) 2.060 11.809 ( -0.662 -0.662 -0.662) 1.146 11.809 ( -0.626 -0.626 -0.626) 1.085 11.809 ( 0.626 0.626 0.626) 1.085 11.809 ( 0.662 0.662 0.662) 1.146 11.809 ( 1.189 1.189 1.189) 2.060 11.951 ( 0.000 0.000 0.000) 0.000 11.951 ( 0.000 0.000 0.000) 0.000 12.094 ( -1.834 -1.834 -1.834) 3.176 12.094 ( -1.732 -1.732 -1.732) 3.001 12.094 ( -1.586 -1.586 -1.586) 2.747 12.094 ( 1.586 1.586 1.586) 2.747 12.094 ( 1.732 1.732 1.732) 3.001 12.094 ( 1.834 1.834 1.834) 3.176 =================== 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 10.0 448.058 448.058 448.058 -0.000 -0.000 0.000 3/13824 20.0 56.891 56.891 56.891 -0.000 -0.000 0.000 3/13824 30.0 22.583 22.583 22.583 -0.000 -0.000 0.000 3/13824 40.0 12.955 12.955 12.955 -0.000 -0.000 0.000 3/13824 50.0 8.848 8.848 8.848 -0.000 -0.000 0.000 3/13824 60.0 6.664 6.664 6.664 -0.000 -0.000 0.000 3/13824 70.0 5.333 5.333 5.333 -0.000 -0.000 0.000 3/13824 80.0 4.443 4.443 4.443 -0.000 -0.000 0.000 3/13824 90.0 3.807 3.807 3.807 -0.000 -0.000 0.000 3/13824 100.0 3.330 3.330 3.330 -0.000 -0.000 0.000 3/13824 110.0 2.960 2.960 2.960 -0.000 -0.000 0.000 3/13824 120.0 2.664 2.664 2.664 -0.000 -0.000 0.000 3/13824 130.0 2.422 2.422 2.422 -0.000 -0.000 0.000 3/13824 140.0 2.220 2.220 2.220 -0.000 -0.000 0.000 3/13824 150.0 2.050 2.050 2.050 -0.000 -0.000 0.000 3/13824 160.0 1.904 1.904 1.904 -0.000 -0.000 0.000 3/13824 170.0 1.778 1.778 1.778 -0.000 -0.000 0.000 3/13824 180.0 1.668 1.668 1.668 -0.000 -0.000 0.000 3/13824 190.0 1.570 1.570 1.570 -0.000 -0.000 0.000 3/13824 200.0 1.484 1.484 1.484 -0.000 -0.000 0.000 3/13824 210.0 1.407 1.407 1.407 -0.000 -0.000 0.000 3/13824 220.0 1.337 1.337 1.337 -0.000 -0.000 0.000 3/13824 230.0 1.274 1.274 1.274 -0.000 -0.000 0.000 3/13824 240.0 1.217 1.217 1.217 -0.000 -0.000 0.000 3/13824 250.0 1.165 1.165 1.165 -0.000 -0.000 0.000 3/13824 260.0 1.117 1.117 1.117 -0.000 -0.000 0.000 3/13824 270.0 1.073 1.073 1.073 -0.000 -0.000 0.000 3/13824 280.0 1.033 1.033 1.033 -0.000 -0.000 0.000 3/13824 290.0 0.995 0.995 0.995 -0.000 -0.000 0.000 3/13824 300.0 0.960 0.960 0.960 -0.000 -0.000 0.000 3/13824 310.0 0.928 0.928 0.928 -0.000 -0.000 0.000 3/13824 320.0 0.897 0.897 0.897 -0.000 -0.000 0.000 3/13824 330.0 0.869 0.869 0.869 -0.000 -0.000 0.000 3/13824 340.0 0.842 0.842 0.842 -0.000 -0.000 0.000 3/13824 350.0 0.817 0.817 0.817 -0.000 -0.000 0.000 3/13824 360.0 0.794 0.794 0.794 -0.000 -0.000 0.000 3/13824 370.0 0.772 0.772 0.772 -0.000 -0.000 0.000 3/13824 380.0 0.751 0.751 0.751 -0.000 -0.000 0.000 3/13824 390.0 0.731 0.731 0.731 -0.000 -0.000 0.000 3/13824 400.0 0.712 0.712 0.712 -0.000 -0.000 0.000 3/13824 410.0 0.694 0.694 0.694 -0.000 -0.000 0.000 3/13824 420.0 0.677 0.677 0.677 -0.000 -0.000 0.000 3/13824 430.0 0.661 0.661 0.661 -0.000 -0.000 0.000 3/13824 440.0 0.646 0.646 0.646 -0.000 -0.000 0.000 3/13824 450.0 0.631 0.631 0.631 -0.000 -0.000 0.000 3/13824 460.0 0.617 0.617 0.617 -0.000 -0.000 0.000 3/13824 470.0 0.603 0.603 0.603 -0.000 -0.000 0.000 3/13824 480.0 0.591 0.591 0.591 -0.000 -0.000 0.000 3/13824 490.0 0.578 0.578 0.578 -0.000 -0.000 0.000 3/13824 500.0 0.566 0.566 0.566 -0.000 -0.000 0.000 3/13824 510.0 0.555 0.555 0.555 -0.000 -0.000 0.000 3/13824 520.0 0.544 0.544 0.544 -0.000 -0.000 0.000 3/13824 530.0 0.534 0.534 0.534 -0.000 -0.000 0.000 3/13824 540.0 0.524 0.524 0.524 -0.000 -0.000 0.000 3/13824 550.0 0.514 0.514 0.514 -0.000 -0.000 0.000 3/13824 560.0 0.505 0.505 0.505 -0.000 -0.000 0.000 3/13824 570.0 0.496 0.496 0.496 -0.000 -0.000 0.000 3/13824 580.0 0.487 0.487 0.487 -0.000 -0.000 0.000 3/13824 590.0 0.479 0.479 0.479 -0.000 -0.000 0.000 3/13824 600.0 0.471 0.471 0.471 -0.000 -0.000 0.000 3/13824 610.0 0.463 0.463 0.463 -0.000 -0.000 0.000 3/13824 620.0 0.455 0.455 0.455 -0.000 -0.000 0.000 3/13824 630.0 0.448 0.448 0.448 -0.000 -0.000 0.000 3/13824 640.0 0.441 0.441 0.441 -0.000 -0.000 0.000 3/13824 650.0 0.434 0.434 0.434 -0.000 -0.000 0.000 3/13824 660.0 0.427 0.427 0.427 -0.000 -0.000 0.000 3/13824 670.0 0.421 0.421 0.421 -0.000 -0.000 0.000 3/13824 680.0 0.415 0.415 0.415 -0.000 -0.000 0.000 3/13824 690.0 0.409 0.409 0.409 -0.000 -0.000 0.000 3/13824 700.0 0.403 0.403 0.403 -0.000 -0.000 0.000 3/13824 710.0 0.397 0.397 0.397 -0.000 -0.000 0.000 3/13824 720.0 0.391 0.391 0.391 -0.000 -0.000 0.000 3/13824 730.0 0.386 0.386 0.386 -0.000 -0.000 0.000 3/13824 740.0 0.381 0.381 0.381 -0.000 -0.000 0.000 3/13824 750.0 0.376 0.376 0.376 -0.000 -0.000 0.000 3/13824 760.0 0.371 0.371 0.371 -0.000 -0.000 0.000 3/13824 770.0 0.366 0.366 0.366 -0.000 -0.000 0.000 3/13824 780.0 0.361 0.361 0.361 -0.000 -0.000 0.000 3/13824 790.0 0.356 0.356 0.356 -0.000 -0.000 0.000 3/13824 800.0 0.352 0.352 0.352 -0.000 -0.000 0.000 3/13824 810.0 0.348 0.348 0.348 -0.000 -0.000 0.000 3/13824 820.0 0.343 0.343 0.343 -0.000 -0.000 0.000 3/13824 830.0 0.339 0.339 0.339 -0.000 -0.000 0.000 3/13824 840.0 0.335 0.335 0.335 -0.000 -0.000 0.000 3/13824 850.0 0.331 0.331 0.331 -0.000 -0.000 0.000 3/13824 860.0 0.327 0.327 0.327 -0.000 -0.000 0.000 3/13824 870.0 0.323 0.323 0.323 -0.000 -0.000 0.000 3/13824 880.0 0.320 0.320 0.320 -0.000 -0.000 0.000 3/13824 890.0 0.316 0.316 0.316 -0.000 -0.000 0.000 3/13824 900.0 0.313 0.313 0.313 -0.000 -0.000 0.000 3/13824 910.0 0.309 0.309 0.309 -0.000 -0.000 0.000 3/13824 920.0 0.306 0.306 0.306 -0.000 -0.000 0.000 3/13824 930.0 0.302 0.302 0.302 -0.000 -0.000 0.000 3/13824 940.0 0.299 0.299 0.299 -0.000 -0.000 0.000 3/13824 950.0 0.296 0.296 0.296 -0.000 -0.000 0.000 3/13824 960.0 0.293 0.293 0.293 -0.000 -0.000 0.000 3/13824 970.0 0.290 0.290 0.290 -0.000 -0.000 0.000 3/13824 980.0 0.287 0.287 0.287 -0.000 -0.000 0.000 3/13824 990.0 0.284 0.284 0.284 -0.000 -0.000 0.000 3/13824 1000.0 0.281 0.281 0.281 -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 00:29:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|