----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:27:49]------------------------- 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: [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.369699890000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.292607779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.682846800000001 Atomic positions (fractional): *1 O 0.17314214791053 0.89172691070653 0.00000000000000 15.999 2 O 0.82685785208947 0.10827308929347 0.00000000000000 15.999 3 O 0.67314214791053 0.60827308929347 0.00000000000000 15.999 4 O 0.32685785208947 0.39172691070653 0.00000000000000 15.999 *5 Rb 0.17216159659906 0.89664838054320 0.50000000000000 85.468 6 Rb 0.82783840340094 0.10335161945680 0.50000000000000 85.468 *7 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 8 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 *9 Rb 0.11990567622236 0.23332399704852 0.00000000000000 85.468 10 Rb 0.88009432377764 0.76667600295148 0.00000000000000 85.468 11 Rb 0.61990567622236 0.26667600295148 0.00000000000000 85.468 12 Rb 0.38009432377764 0.73332399704852 0.00000000000000 85.468 13 Rb 0.32783840340094 0.39664838054320 0.50000000000000 85.468 14 Rb 0.67216159659906 0.60335161945680 0.50000000000000 85.468 *15 Au 0.14526931745918 0.64400553160453 0.50000000000000 196.967 16 Au 0.85473068254082 0.35599446839547 0.50000000000000 196.967 17 Au 0.64526931745918 0.85599446839547 0.50000000000000 196.967 18 Au 0.35473068254082 0.14400553160453 0.50000000000000 196.967 *19 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 20 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.369699890000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.292607779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.682846800000001 Atomic positions (fractional): *1 O 0.17314214791053 0.89172691070653 0.00000000000000 15.999 > 1 2 O 0.82685785208947 0.10827308929347 0.00000000000000 15.999 > 2 3 O 0.67314214791053 0.60827308929347 0.00000000000000 15.999 > 3 4 O 0.32685785208947 0.39172691070653 0.00000000000000 15.999 > 4 *5 Rb 0.17216159659906 0.89664838054320 0.50000000000000 85.468 > 5 6 Rb 0.82783840340094 0.10335161945680 0.50000000000000 85.468 > 6 *7 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 7 8 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 8 *9 Rb 0.11990567622236 0.23332399704852 0.00000000000000 85.468 > 9 10 Rb 0.88009432377764 0.76667600295148 0.00000000000000 85.468 > 10 11 Rb 0.61990567622236 0.26667600295148 0.00000000000000 85.468 > 11 12 Rb 0.38009432377764 0.73332399704852 0.00000000000000 85.468 > 12 13 Rb 0.32783840340094 0.39664838054320 0.50000000000000 85.468 > 13 14 Rb 0.67216159659906 0.60335161945680 0.50000000000000 85.468 > 14 *15 Au 0.14526931745918 0.64400553160453 0.50000000000000 196.967 > 15 16 Au 0.85473068254082 0.35599446839547 0.50000000000000 196.967 > 16 17 Au 0.64526931745918 0.85599446839547 0.50000000000000 196.967 > 17 18 Au 0.35473068254082 0.14400553160453 0.50000000000000 196.967 > 18 *19 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 19 20 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.739399780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.292607779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.048540400000004 Atomic positions (fractional): *1 O 0.08657107395527 0.89172691070653 0.00000000000000 15.999 > 1 2 O 0.58657107395527 0.89172691070653 0.00000000000000 15.999 > 1 3 O 0.08657107395527 0.89172691070653 0.33333333333333 15.999 > 1 4 O 0.58657107395527 0.89172691070653 0.33333333333333 15.999 > 1 5 O 0.08657107395527 0.89172691070653 0.66666666666667 15.999 > 1 6 O 0.58657107395527 0.89172691070653 0.66666666666667 15.999 > 1 7 O 0.41342892604473 0.10827308929347 0.00000000000000 15.999 > 2 8 O 0.91342892604473 0.10827308929347 0.00000000000000 15.999 > 2 9 O 0.41342892604473 0.10827308929347 0.33333333333333 15.999 > 2 10 O 0.91342892604473 0.10827308929347 0.33333333333333 15.999 > 2 11 O 0.41342892604473 0.10827308929347 0.66666666666667 15.999 > 2 12 O 0.91342892604473 0.10827308929347 0.66666666666667 15.999 > 2 13 O 0.33657107395527 0.60827308929347 0.00000000000000 15.999 > 3 14 O 0.83657107395527 0.60827308929347 0.00000000000000 15.999 > 3 15 O 0.33657107395527 0.60827308929347 0.33333333333333 15.999 > 3 16 O 0.83657107395527 0.60827308929347 0.33333333333333 15.999 > 3 17 O 0.33657107395527 0.60827308929347 0.66666666666667 15.999 > 3 18 O 0.83657107395527 0.60827308929347 0.66666666666667 15.999 > 3 19 O 0.16342892604473 0.39172691070653 0.00000000000000 15.999 > 4 20 O 0.66342892604473 0.39172691070653 0.00000000000000 15.999 > 4 21 O 0.16342892604473 0.39172691070653 0.33333333333333 15.999 > 4 22 O 0.66342892604473 0.39172691070653 0.33333333333333 15.999 > 4 23 O 0.16342892604473 0.39172691070653 0.66666666666667 15.999 > 4 24 O 0.66342892604473 0.39172691070653 0.66666666666667 15.999 > 4 *25 Rb 0.08608079829953 0.89664838054320 0.16666666666667 85.468 > 5 26 Rb 0.58608079829953 0.89664838054320 0.16666666666667 85.468 > 5 27 Rb 0.08608079829953 0.89664838054320 0.50000000000000 85.468 > 5 28 Rb 0.58608079829953 0.89664838054320 0.50000000000000 85.468 > 5 29 Rb 0.08608079829953 0.89664838054320 0.83333333333333 85.468 > 5 30 Rb 0.58608079829953 0.89664838054320 0.83333333333333 85.468 > 5 31 Rb 0.41391920170047 0.10335161945680 0.16666666666667 85.468 > 6 32 Rb 0.91391920170047 0.10335161945680 0.16666666666667 85.468 > 6 33 Rb 0.41391920170047 0.10335161945680 0.50000000000000 85.468 > 6 34 Rb 0.91391920170047 0.10335161945680 0.50000000000000 85.468 > 6 35 Rb 0.41391920170047 0.10335161945680 0.83333333333333 85.468 > 6 36 Rb 0.91391920170047 0.10335161945680 0.83333333333333 85.468 > 6 *37 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 7 38 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 7 39 Rb 0.00000000000000 0.50000000000000 0.33333333333333 85.468 > 7 40 Rb 0.50000000000000 0.50000000000000 0.33333333333333 85.468 > 7 41 Rb 0.00000000000000 0.50000000000000 0.66666666666667 85.468 > 7 42 Rb 0.50000000000000 0.50000000000000 0.66666666666667 85.468 > 7 43 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 8 44 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 8 45 Rb 0.25000000000000 0.00000000000000 0.33333333333333 85.468 > 8 46 Rb 0.75000000000000 0.00000000000000 0.33333333333333 85.468 > 8 47 Rb 0.25000000000000 0.00000000000000 0.66666666666667 85.468 > 8 48 Rb 0.75000000000000 0.00000000000000 0.66666666666667 85.468 > 8 *49 Rb 0.05995283811118 0.23332399704852 0.00000000000000 85.468 > 9 50 Rb 0.55995283811118 0.23332399704852 0.00000000000000 85.468 > 9 51 Rb 0.05995283811118 0.23332399704852 0.33333333333333 85.468 > 9 52 Rb 0.55995283811118 0.23332399704852 0.33333333333333 85.468 > 9 53 Rb 0.05995283811118 0.23332399704852 0.66666666666667 85.468 > 9 54 Rb 0.55995283811118 0.23332399704852 0.66666666666667 85.468 > 9 55 Rb 0.44004716188882 0.76667600295148 0.00000000000000 85.468 > 10 56 Rb 0.94004716188882 0.76667600295148 0.00000000000000 85.468 > 10 57 Rb 0.44004716188882 0.76667600295148 0.33333333333333 85.468 > 10 58 Rb 0.94004716188882 0.76667600295148 0.33333333333333 85.468 > 10 59 Rb 0.44004716188882 0.76667600295148 0.66666666666667 85.468 > 10 60 Rb 0.94004716188882 0.76667600295148 0.66666666666667 85.468 > 10 61 Rb 0.30995283811118 0.26667600295148 0.00000000000000 85.468 > 11 62 Rb 0.80995283811118 0.26667600295148 0.00000000000000 85.468 > 11 63 Rb 0.30995283811118 0.26667600295148 0.33333333333333 85.468 > 11 64 Rb 0.80995283811118 0.26667600295148 0.33333333333333 85.468 > 11 65 Rb 0.30995283811118 0.26667600295148 0.66666666666667 85.468 > 11 66 Rb 0.80995283811118 0.26667600295148 0.66666666666667 85.468 > 11 67 Rb 0.19004716188882 0.73332399704852 0.00000000000000 85.468 > 12 68 Rb 0.69004716188882 0.73332399704852 0.00000000000000 85.468 > 12 69 Rb 0.19004716188882 0.73332399704852 0.33333333333333 85.468 > 12 70 Rb 0.69004716188882 0.73332399704852 0.33333333333333 85.468 > 12 71 Rb 0.19004716188882 0.73332399704852 0.66666666666667 85.468 > 12 72 Rb 0.69004716188882 0.73332399704852 0.66666666666667 85.468 > 12 73 Rb 0.16391920170047 0.39664838054320 0.16666666666667 85.468 > 13 74 Rb 0.66391920170047 0.39664838054320 0.16666666666667 85.468 > 13 75 Rb 0.16391920170047 0.39664838054320 0.50000000000000 85.468 > 13 76 Rb 0.66391920170047 0.39664838054320 0.50000000000000 85.468 > 13 77 Rb 0.16391920170047 0.39664838054320 0.83333333333333 85.468 > 13 78 Rb 0.66391920170047 0.39664838054320 0.83333333333333 85.468 > 13 79 Rb 0.33608079829953 0.60335161945680 0.16666666666667 85.468 > 14 80 Rb 0.83608079829953 0.60335161945680 0.16666666666667 85.468 > 14 81 Rb 0.33608079829953 0.60335161945680 0.50000000000000 85.468 > 14 82 Rb 0.83608079829953 0.60335161945680 0.50000000000000 85.468 > 14 83 Rb 0.33608079829953 0.60335161945680 0.83333333333333 85.468 > 14 84 Rb 0.83608079829953 0.60335161945680 0.83333333333333 85.468 > 14 *85 Au 0.07263465872959 0.64400553160453 0.16666666666667 196.967 > 15 86 Au 0.57263465872959 0.64400553160453 0.16666666666667 196.967 > 15 87 Au 0.07263465872959 0.64400553160453 0.50000000000000 196.967 > 15 88 Au 0.57263465872959 0.64400553160453 0.50000000000000 196.967 > 15 89 Au 0.07263465872959 0.64400553160453 0.83333333333333 196.967 > 15 90 Au 0.57263465872959 0.64400553160453 0.83333333333333 196.967 > 15 91 Au 0.42736534127041 0.35599446839547 0.16666666666667 196.967 > 16 92 Au 0.92736534127041 0.35599446839547 0.16666666666667 196.967 > 16 93 Au 0.42736534127041 0.35599446839547 0.50000000000000 196.967 > 16 94 Au 0.92736534127041 0.35599446839547 0.50000000000000 196.967 > 16 95 Au 0.42736534127041 0.35599446839547 0.83333333333333 196.967 > 16 96 Au 0.92736534127041 0.35599446839547 0.83333333333333 196.967 > 16 97 Au 0.32263465872959 0.85599446839547 0.16666666666667 196.967 > 17 98 Au 0.82263465872959 0.85599446839547 0.16666666666667 196.967 > 17 99 Au 0.32263465872959 0.85599446839547 0.50000000000000 196.967 > 17 100 Au 0.82263465872959 0.85599446839547 0.50000000000000 196.967 > 17 101 Au 0.32263465872959 0.85599446839547 0.83333333333333 196.967 > 17 102 Au 0.82263465872959 0.85599446839547 0.83333333333333 196.967 > 17 103 Au 0.17736534127041 0.14400553160453 0.16666666666667 196.967 > 18 104 Au 0.67736534127041 0.14400553160453 0.16666666666667 196.967 > 18 105 Au 0.17736534127041 0.14400553160453 0.50000000000000 196.967 > 18 106 Au 0.67736534127041 0.14400553160453 0.50000000000000 196.967 > 18 107 Au 0.17736534127041 0.14400553160453 0.83333333333333 196.967 > 18 108 Au 0.67736534127041 0.14400553160453 0.83333333333333 196.967 > 18 *109 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 19 110 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 19 111 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 19 112 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 19 113 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 19 114 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 19 115 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 20 116 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 20 117 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 20 118 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 20 119 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 20 120 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3007412 0.0000000 0.0000000 0.0000000 4.4756932 0.0000000 0.0000000 0.0000000 4.0953462 -------------------------- Born effective charges -------------------------- 1 O -2.0696928 0.8300411 0.0000000 0.8149808 -2.5158341 0.0000000 0.0000000 0.0000000 -1.3877450 2 O -2.0696928 0.8300411 0.0000000 0.8149808 -2.5158341 0.0000000 0.0000000 0.0000000 -1.3877450 3 O -2.0696928 -0.8300411 0.0000000 -0.8149808 -2.5158341 0.0000000 0.0000000 0.0000000 -1.3877450 4 O -2.0696928 -0.8300411 0.0000000 -0.8149808 -2.5158341 0.0000000 0.0000000 0.0000000 -1.3877450 5 Rb 1.1526742 0.0336862 0.0000000 0.0073125 1.1742311 0.0000000 0.0000000 0.0000000 1.3550348 6 Rb 1.1526742 0.0336862 0.0000000 0.0073125 1.1742311 0.0000000 0.0000000 0.0000000 1.3550348 7 Rb 1.4973375 -0.1116579 0.0000000 0.0261339 0.9945486 0.0000000 0.0000000 0.0000000 1.2338530 8 Rb 1.4973375 0.1116579 0.0000000 -0.0261339 0.9945486 0.0000000 0.0000000 0.0000000 1.2338530 9 Rb 1.1649903 0.2011956 0.0000000 0.2435226 1.4811886 0.0000000 0.0000000 0.0000000 1.1894005 10 Rb 1.1649903 0.2011956 0.0000000 0.2435226 1.4811886 0.0000000 0.0000000 0.0000000 1.1894005 11 Rb 1.1649903 -0.2011956 0.0000000 -0.2435226 1.4811886 0.0000000 0.0000000 0.0000000 1.1894005 12 Rb 1.1649903 -0.2011956 0.0000000 -0.2435226 1.4811886 0.0000000 0.0000000 0.0000000 1.1894005 13 Rb 1.1526742 -0.0336862 0.0000000 -0.0073125 1.1742311 0.0000000 0.0000000 0.0000000 1.3550348 14 Rb 1.1526742 -0.0336862 0.0000000 -0.0073125 1.1742311 0.0000000 0.0000000 0.0000000 1.3550348 15 Au -1.0223785 -0.0202124 0.0000000 -0.0339240 -1.0785428 0.0000000 0.0000000 0.0000000 -1.0880211 16 Au -1.0223785 -0.0202124 0.0000000 -0.0339240 -1.0785428 0.0000000 0.0000000 0.0000000 -1.0880211 17 Au -1.0223785 0.0202124 0.0000000 0.0339240 -1.0785428 0.0000000 0.0000000 0.0000000 -1.0880211 18 Au -1.0223785 0.0202124 0.0000000 0.0339240 -1.0785428 0.0000000 0.0000000 0.0000000 -1.0880211 19 Au 0.0514762 1.8158890 0.0000000 1.8339272 0.8833661 0.0000000 0.0000000 0.0000000 -1.3711915 20 Au 0.0514762 -1.8158890 0.0000000 -1.8339272 0.8833661 0.0000000 0.0000000 0.0000000 -1.3711915 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1502 Number of blocks in projector: 1502 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1502, 1472), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (234, 228), data: True |-- (234, 228), data: True |-- (234, 228), data: True |-- (408, 396), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 2.155 Solver_block: 200 / 320 - Time: 2.157 Solver_block: 300 / 320 - Time: 2.151 Solver_block: 320 / 320 - Time: 0.528 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.024 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xy) 0.00000000 (xy) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1502 Number of blocks in projector: 1502 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1502, 1472), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (234, 228), data: True |-- (234, 228), data: True |-- (234, 228), data: True |-- (408, 396), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:28:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:28:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.369699890000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.292607779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.682846800000001 Atomic positions (fractional): 1 O 0.17314214791053 0.89172691070653 0.00000000000000 15.999 2 O 0.82685785208947 0.10827308929347 0.00000000000000 15.999 3 O 0.67314214791053 0.60827308929347 0.00000000000000 15.999 4 O 0.32685785208947 0.39172691070653 0.00000000000000 15.999 5 Rb 0.17216159659906 0.89664838054320 0.50000000000000 85.468 6 Rb 0.82783840340094 0.10335161945680 0.50000000000000 85.468 7 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 8 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 9 Rb 0.11990567622236 0.23332399704852 0.00000000000000 85.468 10 Rb 0.88009432377764 0.76667600295148 0.00000000000000 85.468 11 Rb 0.61990567622236 0.26667600295148 0.00000000000000 85.468 12 Rb 0.38009432377764 0.73332399704852 0.00000000000000 85.468 13 Rb 0.32783840340094 0.39664838054320 0.50000000000000 85.468 14 Rb 0.67216159659906 0.60335161945680 0.50000000000000 85.468 15 Au 0.14526931745918 0.64400553160453 0.50000000000000 196.967 16 Au 0.85473068254082 0.35599446839547 0.50000000000000 196.967 17 Au 0.64526931745918 0.85599446839547 0.50000000000000 196.967 18 Au 0.35473068254082 0.14400553160453 0.50000000000000 196.967 19 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 20 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.739399780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.292607779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.048540400000004 Atomic positions (fractional): 1 O 0.08657107395527 0.89172691070653 0.00000000000000 15.999 > 1 2 O 0.58657107395527 0.89172691070653 0.00000000000000 15.999 > 1 3 O 0.08657107395527 0.89172691070653 0.33333333333333 15.999 > 1 4 O 0.58657107395527 0.89172691070653 0.33333333333333 15.999 > 1 5 O 0.08657107395527 0.89172691070653 0.66666666666667 15.999 > 1 6 O 0.58657107395527 0.89172691070653 0.66666666666667 15.999 > 1 7 O 0.41342892604473 0.10827308929347 0.00000000000000 15.999 > 7 8 O 0.91342892604473 0.10827308929347 0.00000000000000 15.999 > 7 9 O 0.41342892604473 0.10827308929347 0.33333333333333 15.999 > 7 10 O 0.91342892604473 0.10827308929347 0.33333333333333 15.999 > 7 11 O 0.41342892604473 0.10827308929347 0.66666666666667 15.999 > 7 12 O 0.91342892604473 0.10827308929347 0.66666666666667 15.999 > 7 13 O 0.33657107395527 0.60827308929347 0.00000000000000 15.999 > 13 14 O 0.83657107395527 0.60827308929347 0.00000000000000 15.999 > 13 15 O 0.33657107395527 0.60827308929347 0.33333333333333 15.999 > 13 16 O 0.83657107395527 0.60827308929347 0.33333333333333 15.999 > 13 17 O 0.33657107395527 0.60827308929347 0.66666666666667 15.999 > 13 18 O 0.83657107395527 0.60827308929347 0.66666666666667 15.999 > 13 19 O 0.16342892604473 0.39172691070653 0.00000000000000 15.999 > 19 20 O 0.66342892604473 0.39172691070653 0.00000000000000 15.999 > 19 21 O 0.16342892604473 0.39172691070653 0.33333333333333 15.999 > 19 22 O 0.66342892604473 0.39172691070653 0.33333333333333 15.999 > 19 23 O 0.16342892604473 0.39172691070653 0.66666666666667 15.999 > 19 24 O 0.66342892604473 0.39172691070653 0.66666666666667 15.999 > 19 25 Rb 0.08608079829953 0.89664838054320 0.16666666666667 85.468 > 25 26 Rb 0.58608079829953 0.89664838054320 0.16666666666667 85.468 > 25 27 Rb 0.08608079829953 0.89664838054320 0.50000000000000 85.468 > 25 28 Rb 0.58608079829953 0.89664838054320 0.50000000000000 85.468 > 25 29 Rb 0.08608079829953 0.89664838054320 0.83333333333333 85.468 > 25 30 Rb 0.58608079829953 0.89664838054320 0.83333333333333 85.468 > 25 31 Rb 0.41391920170047 0.10335161945680 0.16666666666667 85.468 > 31 32 Rb 0.91391920170047 0.10335161945680 0.16666666666667 85.468 > 31 33 Rb 0.41391920170047 0.10335161945680 0.50000000000000 85.468 > 31 34 Rb 0.91391920170047 0.10335161945680 0.50000000000000 85.468 > 31 35 Rb 0.41391920170047 0.10335161945680 0.83333333333333 85.468 > 31 36 Rb 0.91391920170047 0.10335161945680 0.83333333333333 85.468 > 31 37 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 37 38 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 37 39 Rb 0.00000000000000 0.50000000000000 0.33333333333333 85.468 > 37 40 Rb 0.50000000000000 0.50000000000000 0.33333333333333 85.468 > 37 41 Rb 0.00000000000000 0.50000000000000 0.66666666666667 85.468 > 37 42 Rb 0.50000000000000 0.50000000000000 0.66666666666667 85.468 > 37 43 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 43 44 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 43 45 Rb 0.25000000000000 0.00000000000000 0.33333333333333 85.468 > 43 46 Rb 0.75000000000000 0.00000000000000 0.33333333333333 85.468 > 43 47 Rb 0.25000000000000 0.00000000000000 0.66666666666667 85.468 > 43 48 Rb 0.75000000000000 0.00000000000000 0.66666666666667 85.468 > 43 49 Rb 0.05995283811118 0.23332399704852 0.00000000000000 85.468 > 49 50 Rb 0.55995283811118 0.23332399704852 0.00000000000000 85.468 > 49 51 Rb 0.05995283811118 0.23332399704852 0.33333333333333 85.468 > 49 52 Rb 0.55995283811118 0.23332399704852 0.33333333333333 85.468 > 49 53 Rb 0.05995283811118 0.23332399704852 0.66666666666667 85.468 > 49 54 Rb 0.55995283811118 0.23332399704852 0.66666666666667 85.468 > 49 55 Rb 0.44004716188882 0.76667600295148 0.00000000000000 85.468 > 55 56 Rb 0.94004716188882 0.76667600295148 0.00000000000000 85.468 > 55 57 Rb 0.44004716188882 0.76667600295148 0.33333333333333 85.468 > 55 58 Rb 0.94004716188882 0.76667600295148 0.33333333333333 85.468 > 55 59 Rb 0.44004716188882 0.76667600295148 0.66666666666667 85.468 > 55 60 Rb 0.94004716188882 0.76667600295148 0.66666666666667 85.468 > 55 61 Rb 0.30995283811118 0.26667600295148 0.00000000000000 85.468 > 61 62 Rb 0.80995283811118 0.26667600295148 0.00000000000000 85.468 > 61 63 Rb 0.30995283811118 0.26667600295148 0.33333333333333 85.468 > 61 64 Rb 0.80995283811118 0.26667600295148 0.33333333333333 85.468 > 61 65 Rb 0.30995283811118 0.26667600295148 0.66666666666667 85.468 > 61 66 Rb 0.80995283811118 0.26667600295148 0.66666666666667 85.468 > 61 67 Rb 0.19004716188882 0.73332399704852 0.00000000000000 85.468 > 67 68 Rb 0.69004716188882 0.73332399704852 0.00000000000000 85.468 > 67 69 Rb 0.19004716188882 0.73332399704852 0.33333333333333 85.468 > 67 70 Rb 0.69004716188882 0.73332399704852 0.33333333333333 85.468 > 67 71 Rb 0.19004716188882 0.73332399704852 0.66666666666667 85.468 > 67 72 Rb 0.69004716188882 0.73332399704852 0.66666666666667 85.468 > 67 73 Rb 0.16391920170047 0.39664838054320 0.16666666666667 85.468 > 73 74 Rb 0.66391920170047 0.39664838054320 0.16666666666667 85.468 > 73 75 Rb 0.16391920170047 0.39664838054320 0.50000000000000 85.468 > 73 76 Rb 0.66391920170047 0.39664838054320 0.50000000000000 85.468 > 73 77 Rb 0.16391920170047 0.39664838054320 0.83333333333333 85.468 > 73 78 Rb 0.66391920170047 0.39664838054320 0.83333333333333 85.468 > 73 79 Rb 0.33608079829953 0.60335161945680 0.16666666666667 85.468 > 79 80 Rb 0.83608079829953 0.60335161945680 0.16666666666667 85.468 > 79 81 Rb 0.33608079829953 0.60335161945680 0.50000000000000 85.468 > 79 82 Rb 0.83608079829953 0.60335161945680 0.50000000000000 85.468 > 79 83 Rb 0.33608079829953 0.60335161945680 0.83333333333333 85.468 > 79 84 Rb 0.83608079829953 0.60335161945680 0.83333333333333 85.468 > 79 85 Au 0.07263465872959 0.64400553160453 0.16666666666667 196.967 > 85 86 Au 0.57263465872959 0.64400553160453 0.16666666666667 196.967 > 85 87 Au 0.07263465872959 0.64400553160453 0.50000000000000 196.967 > 85 88 Au 0.57263465872959 0.64400553160453 0.50000000000000 196.967 > 85 89 Au 0.07263465872959 0.64400553160453 0.83333333333333 196.967 > 85 90 Au 0.57263465872959 0.64400553160453 0.83333333333333 196.967 > 85 91 Au 0.42736534127041 0.35599446839547 0.16666666666667 196.967 > 91 92 Au 0.92736534127041 0.35599446839547 0.16666666666667 196.967 > 91 93 Au 0.42736534127041 0.35599446839547 0.50000000000000 196.967 > 91 94 Au 0.92736534127041 0.35599446839547 0.50000000000000 196.967 > 91 95 Au 0.42736534127041 0.35599446839547 0.83333333333333 196.967 > 91 96 Au 0.92736534127041 0.35599446839547 0.83333333333333 196.967 > 91 97 Au 0.32263465872959 0.85599446839547 0.16666666666667 196.967 > 97 98 Au 0.82263465872959 0.85599446839547 0.16666666666667 196.967 > 97 99 Au 0.32263465872959 0.85599446839547 0.50000000000000 196.967 > 97 100 Au 0.82263465872959 0.85599446839547 0.50000000000000 196.967 > 97 101 Au 0.32263465872959 0.85599446839547 0.83333333333333 196.967 > 97 102 Au 0.82263465872959 0.85599446839547 0.83333333333333 196.967 > 97 103 Au 0.17736534127041 0.14400553160453 0.16666666666667 196.967 > 103 104 Au 0.67736534127041 0.14400553160453 0.16666666666667 196.967 > 103 105 Au 0.17736534127041 0.14400553160453 0.50000000000000 196.967 > 103 106 Au 0.67736534127041 0.14400553160453 0.50000000000000 196.967 > 103 107 Au 0.17736534127041 0.14400553160453 0.83333333333333 196.967 > 103 108 Au 0.67736534127041 0.14400553160453 0.83333333333333 196.967 > 103 109 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 109 110 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 109 111 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 109 112 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 109 113 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 109 114 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 109 115 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 115 116 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 115 117 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 115 118 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 115 119 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 115 120 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3007412 0.0000000 0.0000000 0.0000000 4.4756932 0.0000000 0.0000000 0.0000000 4.0953462 -------------------------- Born effective charges -------------------------- 1 O -2.0696928 0.8300411 0.0000000 0.8149808 -2.5158341 0.0000000 0.0000000 0.0000000 -1.3877450 2 O -2.0696928 0.8300411 0.0000000 0.8149808 -2.5158341 0.0000000 0.0000000 0.0000000 -1.3877450 3 O -2.0696928 -0.8300411 0.0000000 -0.8149808 -2.5158341 0.0000000 0.0000000 0.0000000 -1.3877450 4 O -2.0696928 -0.8300411 0.0000000 -0.8149808 -2.5158341 0.0000000 0.0000000 0.0000000 -1.3877450 5 Rb 1.1526742 0.0336862 0.0000000 0.0073125 1.1742311 0.0000000 0.0000000 0.0000000 1.3550348 6 Rb 1.1526742 0.0336862 0.0000000 0.0073125 1.1742311 0.0000000 0.0000000 0.0000000 1.3550348 7 Rb 1.4973375 -0.1116579 0.0000000 0.0261339 0.9945486 0.0000000 0.0000000 0.0000000 1.2338530 8 Rb 1.4973375 0.1116579 0.0000000 -0.0261339 0.9945486 0.0000000 0.0000000 0.0000000 1.2338530 9 Rb 1.1649903 0.2011956 0.0000000 0.2435226 1.4811886 0.0000000 0.0000000 0.0000000 1.1894005 10 Rb 1.1649903 0.2011956 0.0000000 0.2435226 1.4811886 0.0000000 0.0000000 0.0000000 1.1894005 11 Rb 1.1649903 -0.2011956 0.0000000 -0.2435226 1.4811886 0.0000000 0.0000000 0.0000000 1.1894005 12 Rb 1.1649903 -0.2011956 0.0000000 -0.2435226 1.4811886 0.0000000 0.0000000 0.0000000 1.1894005 13 Rb 1.1526742 -0.0336862 0.0000000 -0.0073125 1.1742311 0.0000000 0.0000000 0.0000000 1.3550348 14 Rb 1.1526742 -0.0336862 0.0000000 -0.0073125 1.1742311 0.0000000 0.0000000 0.0000000 1.3550348 15 Au -1.0223785 -0.0202124 0.0000000 -0.0339240 -1.0785428 0.0000000 0.0000000 0.0000000 -1.0880211 16 Au -1.0223785 -0.0202124 0.0000000 -0.0339240 -1.0785428 0.0000000 0.0000000 0.0000000 -1.0880211 17 Au -1.0223785 0.0202124 0.0000000 0.0339240 -1.0785428 0.0000000 0.0000000 0.0000000 -1.0880211 18 Au -1.0223785 0.0202124 0.0000000 0.0339240 -1.0785428 0.0000000 0.0000000 0.0000000 -1.0880211 19 Au 0.0514762 1.8158890 0.0000000 1.8339272 0.8833661 0.0000000 0.0000000 0.0000000 -1.3711915 20 Au 0.0514762 -1.8158890 0.0000000 -1.8339272 0.8833661 0.0000000 0.0000000 0.0000000 -1.3711915 ---------------------------------------------------------------------------- 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] [ 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] [ 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[ 37, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, 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[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 08:28:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:28:33]------------------------- 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): [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.369699890000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.292607779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.682846800000001 Atomic positions (fractional): 1 O 0.17314214791053 0.89172691070653 0.00000000000000 15.999 2 O 0.82685785208947 0.10827308929347 0.00000000000000 15.999 3 O 0.67314214791053 0.60827308929347 0.00000000000000 15.999 4 O 0.32685785208947 0.39172691070653 0.00000000000000 15.999 5 Rb 0.17216159659906 0.89664838054320 0.50000000000000 85.468 6 Rb 0.82783840340094 0.10335161945680 0.50000000000000 85.468 7 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 8 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 9 Rb 0.11990567622236 0.23332399704852 0.00000000000000 85.468 10 Rb 0.88009432377764 0.76667600295148 0.00000000000000 85.468 11 Rb 0.61990567622236 0.26667600295148 0.00000000000000 85.468 12 Rb 0.38009432377764 0.73332399704852 0.00000000000000 85.468 13 Rb 0.32783840340094 0.39664838054320 0.50000000000000 85.468 14 Rb 0.67216159659906 0.60335161945680 0.50000000000000 85.468 15 Au 0.14526931745918 0.64400553160453 0.50000000000000 196.967 16 Au 0.85473068254082 0.35599446839547 0.50000000000000 196.967 17 Au 0.64526931745918 0.85599446839547 0.50000000000000 196.967 18 Au 0.35473068254082 0.14400553160453 0.50000000000000 196.967 19 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 20 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.739399780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.292607779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.048540400000004 Atomic positions (fractional): 1 O 0.08657107395527 0.89172691070653 0.00000000000000 15.999 > 1 2 O 0.58657107395527 0.89172691070653 0.00000000000000 15.999 > 1 3 O 0.08657107395527 0.89172691070653 0.33333333333333 15.999 > 1 4 O 0.58657107395527 0.89172691070653 0.33333333333333 15.999 > 1 5 O 0.08657107395527 0.89172691070653 0.66666666666667 15.999 > 1 6 O 0.58657107395527 0.89172691070653 0.66666666666667 15.999 > 1 7 O 0.41342892604473 0.10827308929347 0.00000000000000 15.999 > 7 8 O 0.91342892604473 0.10827308929347 0.00000000000000 15.999 > 7 9 O 0.41342892604473 0.10827308929347 0.33333333333333 15.999 > 7 10 O 0.91342892604473 0.10827308929347 0.33333333333333 15.999 > 7 11 O 0.41342892604473 0.10827308929347 0.66666666666667 15.999 > 7 12 O 0.91342892604473 0.10827308929347 0.66666666666667 15.999 > 7 13 O 0.33657107395527 0.60827308929347 0.00000000000000 15.999 > 13 14 O 0.83657107395527 0.60827308929347 0.00000000000000 15.999 > 13 15 O 0.33657107395527 0.60827308929347 0.33333333333333 15.999 > 13 16 O 0.83657107395527 0.60827308929347 0.33333333333333 15.999 > 13 17 O 0.33657107395527 0.60827308929347 0.66666666666667 15.999 > 13 18 O 0.83657107395527 0.60827308929347 0.66666666666667 15.999 > 13 19 O 0.16342892604473 0.39172691070653 0.00000000000000 15.999 > 19 20 O 0.66342892604473 0.39172691070653 0.00000000000000 15.999 > 19 21 O 0.16342892604473 0.39172691070653 0.33333333333333 15.999 > 19 22 O 0.66342892604473 0.39172691070653 0.33333333333333 15.999 > 19 23 O 0.16342892604473 0.39172691070653 0.66666666666667 15.999 > 19 24 O 0.66342892604473 0.39172691070653 0.66666666666667 15.999 > 19 25 Rb 0.08608079829953 0.89664838054320 0.16666666666667 85.468 > 25 26 Rb 0.58608079829953 0.89664838054320 0.16666666666667 85.468 > 25 27 Rb 0.08608079829953 0.89664838054320 0.50000000000000 85.468 > 25 28 Rb 0.58608079829953 0.89664838054320 0.50000000000000 85.468 > 25 29 Rb 0.08608079829953 0.89664838054320 0.83333333333333 85.468 > 25 30 Rb 0.58608079829953 0.89664838054320 0.83333333333333 85.468 > 25 31 Rb 0.41391920170047 0.10335161945680 0.16666666666667 85.468 > 31 32 Rb 0.91391920170047 0.10335161945680 0.16666666666667 85.468 > 31 33 Rb 0.41391920170047 0.10335161945680 0.50000000000000 85.468 > 31 34 Rb 0.91391920170047 0.10335161945680 0.50000000000000 85.468 > 31 35 Rb 0.41391920170047 0.10335161945680 0.83333333333333 85.468 > 31 36 Rb 0.91391920170047 0.10335161945680 0.83333333333333 85.468 > 31 37 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 37 38 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 37 39 Rb 0.00000000000000 0.50000000000000 0.33333333333333 85.468 > 37 40 Rb 0.50000000000000 0.50000000000000 0.33333333333333 85.468 > 37 41 Rb 0.00000000000000 0.50000000000000 0.66666666666667 85.468 > 37 42 Rb 0.50000000000000 0.50000000000000 0.66666666666667 85.468 > 37 43 Rb 0.25000000000000 0.00000000000000 0.00000000000000 85.468 > 43 44 Rb 0.75000000000000 0.00000000000000 0.00000000000000 85.468 > 43 45 Rb 0.25000000000000 0.00000000000000 0.33333333333333 85.468 > 43 46 Rb 0.75000000000000 0.00000000000000 0.33333333333333 85.468 > 43 47 Rb 0.25000000000000 0.00000000000000 0.66666666666667 85.468 > 43 48 Rb 0.75000000000000 0.00000000000000 0.66666666666667 85.468 > 43 49 Rb 0.05995283811118 0.23332399704852 0.00000000000000 85.468 > 49 50 Rb 0.55995283811118 0.23332399704852 0.00000000000000 85.468 > 49 51 Rb 0.05995283811118 0.23332399704852 0.33333333333333 85.468 > 49 52 Rb 0.55995283811118 0.23332399704852 0.33333333333333 85.468 > 49 53 Rb 0.05995283811118 0.23332399704852 0.66666666666667 85.468 > 49 54 Rb 0.55995283811118 0.23332399704852 0.66666666666667 85.468 > 49 55 Rb 0.44004716188882 0.76667600295148 0.00000000000000 85.468 > 55 56 Rb 0.94004716188882 0.76667600295148 0.00000000000000 85.468 > 55 57 Rb 0.44004716188882 0.76667600295148 0.33333333333333 85.468 > 55 58 Rb 0.94004716188882 0.76667600295148 0.33333333333333 85.468 > 55 59 Rb 0.44004716188882 0.76667600295148 0.66666666666667 85.468 > 55 60 Rb 0.94004716188882 0.76667600295148 0.66666666666667 85.468 > 55 61 Rb 0.30995283811118 0.26667600295148 0.00000000000000 85.468 > 61 62 Rb 0.80995283811118 0.26667600295148 0.00000000000000 85.468 > 61 63 Rb 0.30995283811118 0.26667600295148 0.33333333333333 85.468 > 61 64 Rb 0.80995283811118 0.26667600295148 0.33333333333333 85.468 > 61 65 Rb 0.30995283811118 0.26667600295148 0.66666666666667 85.468 > 61 66 Rb 0.80995283811118 0.26667600295148 0.66666666666667 85.468 > 61 67 Rb 0.19004716188882 0.73332399704852 0.00000000000000 85.468 > 67 68 Rb 0.69004716188882 0.73332399704852 0.00000000000000 85.468 > 67 69 Rb 0.19004716188882 0.73332399704852 0.33333333333333 85.468 > 67 70 Rb 0.69004716188882 0.73332399704852 0.33333333333333 85.468 > 67 71 Rb 0.19004716188882 0.73332399704852 0.66666666666667 85.468 > 67 72 Rb 0.69004716188882 0.73332399704852 0.66666666666667 85.468 > 67 73 Rb 0.16391920170047 0.39664838054320 0.16666666666667 85.468 > 73 74 Rb 0.66391920170047 0.39664838054320 0.16666666666667 85.468 > 73 75 Rb 0.16391920170047 0.39664838054320 0.50000000000000 85.468 > 73 76 Rb 0.66391920170047 0.39664838054320 0.50000000000000 85.468 > 73 77 Rb 0.16391920170047 0.39664838054320 0.83333333333333 85.468 > 73 78 Rb 0.66391920170047 0.39664838054320 0.83333333333333 85.468 > 73 79 Rb 0.33608079829953 0.60335161945680 0.16666666666667 85.468 > 79 80 Rb 0.83608079829953 0.60335161945680 0.16666666666667 85.468 > 79 81 Rb 0.33608079829953 0.60335161945680 0.50000000000000 85.468 > 79 82 Rb 0.83608079829953 0.60335161945680 0.50000000000000 85.468 > 79 83 Rb 0.33608079829953 0.60335161945680 0.83333333333333 85.468 > 79 84 Rb 0.83608079829953 0.60335161945680 0.83333333333333 85.468 > 79 85 Au 0.07263465872959 0.64400553160453 0.16666666666667 196.967 > 85 86 Au 0.57263465872959 0.64400553160453 0.16666666666667 196.967 > 85 87 Au 0.07263465872959 0.64400553160453 0.50000000000000 196.967 > 85 88 Au 0.57263465872959 0.64400553160453 0.50000000000000 196.967 > 85 89 Au 0.07263465872959 0.64400553160453 0.83333333333333 196.967 > 85 90 Au 0.57263465872959 0.64400553160453 0.83333333333333 196.967 > 85 91 Au 0.42736534127041 0.35599446839547 0.16666666666667 196.967 > 91 92 Au 0.92736534127041 0.35599446839547 0.16666666666667 196.967 > 91 93 Au 0.42736534127041 0.35599446839547 0.50000000000000 196.967 > 91 94 Au 0.92736534127041 0.35599446839547 0.50000000000000 196.967 > 91 95 Au 0.42736534127041 0.35599446839547 0.83333333333333 196.967 > 91 96 Au 0.92736534127041 0.35599446839547 0.83333333333333 196.967 > 91 97 Au 0.32263465872959 0.85599446839547 0.16666666666667 196.967 > 97 98 Au 0.82263465872959 0.85599446839547 0.16666666666667 196.967 > 97 99 Au 0.32263465872959 0.85599446839547 0.50000000000000 196.967 > 97 100 Au 0.82263465872959 0.85599446839547 0.50000000000000 196.967 > 97 101 Au 0.32263465872959 0.85599446839547 0.83333333333333 196.967 > 97 102 Au 0.82263465872959 0.85599446839547 0.83333333333333 196.967 > 97 103 Au 0.17736534127041 0.14400553160453 0.16666666666667 196.967 > 103 104 Au 0.67736534127041 0.14400553160453 0.16666666666667 196.967 > 103 105 Au 0.17736534127041 0.14400553160453 0.50000000000000 196.967 > 103 106 Au 0.67736534127041 0.14400553160453 0.50000000000000 196.967 > 103 107 Au 0.17736534127041 0.14400553160453 0.83333333333333 196.967 > 103 108 Au 0.67736534127041 0.14400553160453 0.83333333333333 196.967 > 103 109 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 109 110 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 109 111 Au 0.25000000000000 0.50000000000000 0.33333333333333 196.967 > 109 112 Au 0.75000000000000 0.50000000000000 0.33333333333333 196.967 > 109 113 Au 0.25000000000000 0.50000000000000 0.66666666666667 196.967 > 109 114 Au 0.75000000000000 0.50000000000000 0.66666666666667 196.967 > 109 115 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 115 116 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 115 117 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 115 118 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 115 119 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 115 120 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3007412 0.0000000 0.0000000 0.0000000 4.4756932 0.0000000 0.0000000 0.0000000 4.0953462 -------------------------- Born effective charges -------------------------- 1 O -2.0696928 0.8300411 0.0000000 0.8149808 -2.5158341 0.0000000 0.0000000 0.0000000 -1.3877450 2 O -2.0696928 0.8300411 0.0000000 0.8149808 -2.5158341 0.0000000 0.0000000 0.0000000 -1.3877450 3 O -2.0696928 -0.8300411 0.0000000 -0.8149808 -2.5158341 0.0000000 0.0000000 0.0000000 -1.3877450 4 O -2.0696928 -0.8300411 0.0000000 -0.8149808 -2.5158341 0.0000000 0.0000000 0.0000000 -1.3877450 5 Rb 1.1526742 0.0336862 0.0000000 0.0073125 1.1742311 0.0000000 0.0000000 0.0000000 1.3550348 6 Rb 1.1526742 0.0336862 0.0000000 0.0073125 1.1742311 0.0000000 0.0000000 0.0000000 1.3550348 7 Rb 1.4973375 -0.1116579 0.0000000 0.0261339 0.9945486 0.0000000 0.0000000 0.0000000 1.2338530 8 Rb 1.4973375 0.1116579 0.0000000 -0.0261339 0.9945486 0.0000000 0.0000000 0.0000000 1.2338530 9 Rb 1.1649903 0.2011956 0.0000000 0.2435226 1.4811886 0.0000000 0.0000000 0.0000000 1.1894005 10 Rb 1.1649903 0.2011956 0.0000000 0.2435226 1.4811886 0.0000000 0.0000000 0.0000000 1.1894005 11 Rb 1.1649903 -0.2011956 0.0000000 -0.2435226 1.4811886 0.0000000 0.0000000 0.0000000 1.1894005 12 Rb 1.1649903 -0.2011956 0.0000000 -0.2435226 1.4811886 0.0000000 0.0000000 0.0000000 1.1894005 13 Rb 1.1526742 -0.0336862 0.0000000 -0.0073125 1.1742311 0.0000000 0.0000000 0.0000000 1.3550348 14 Rb 1.1526742 -0.0336862 0.0000000 -0.0073125 1.1742311 0.0000000 0.0000000 0.0000000 1.3550348 15 Au -1.0223785 -0.0202124 0.0000000 -0.0339240 -1.0785428 0.0000000 0.0000000 0.0000000 -1.0880211 16 Au -1.0223785 -0.0202124 0.0000000 -0.0339240 -1.0785428 0.0000000 0.0000000 0.0000000 -1.0880211 17 Au -1.0223785 0.0202124 0.0000000 0.0339240 -1.0785428 0.0000000 0.0000000 0.0000000 -1.0880211 18 Au -1.0223785 0.0202124 0.0000000 0.0339240 -1.0785428 0.0000000 0.0000000 0.0000000 -1.0880211 19 Au 0.0514762 1.8158890 0.0000000 1.8339272 0.8833661 0.0000000 0.0000000 0.0000000 -1.3711915 20 Au 0.0514762 -1.8158890 0.0000000 -1.8339272 0.8833661 0.0000000 0.0000000 0.0000000 -1.3711915 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 3 9 ] 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: 0.49, Number of G-points: 309, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.737 ( 0.000 0.000 0.000) 0.000 0.758 ( 0.000 0.000 0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 0.000) 0.000 0.886 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 1.072 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.146 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 5.787 ( 0.000 0.000 0.000) 0.000 5.824 ( 0.000 0.000 0.000) 0.000 6.647 ( 0.000 0.000 0.000) 0.000 6.764 ( 0.000 0.000 0.000) 0.000 7.715 ( 0.000 0.000 0.000) 0.000 7.731 ( 0.000 0.000 0.000) 0.000 7.804 ( 0.000 0.000 0.000) 0.000 7.962 ( 0.000 0.000 0.000) 0.000 15.541 ( 0.000 0.000 0.000) 0.000 16.270 ( 0.000 0.000 0.000) 0.000 16.734 ( 0.000 0.000 0.000) 0.000 16.831 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 11.810 0.000 0.000) 11.810 0.303 ( 14.221 0.000 0.000) 14.221 0.422 ( 18.353 0.000 0.000) 18.353 0.719 ( -1.481 0.000 0.000) 1.481 0.724 ( 2.191 0.000 0.000) 2.191 0.766 ( 0.720 0.000 0.000) 0.720 0.772 ( -0.004 0.000 0.000) 0.004 0.831 ( -0.520 0.000 0.000) 0.520 0.849 ( -0.108 0.000 0.000) 0.108 0.884 ( 0.148 0.000 0.000) 0.148 0.944 ( 2.693 0.000 0.000) 2.693 1.065 ( -0.552 0.000 0.000) 0.552 1.082 ( -0.257 0.000 0.000) 0.257 1.179 ( -0.140 0.000 0.000) 0.140 1.181 ( 2.720 0.000 0.000) 2.720 1.205 ( 5.520 0.000 0.000) 5.520 1.373 ( 1.109 0.000 0.000) 1.109 1.443 ( 0.785 0.000 0.000) 0.785 1.453 ( 2.946 0.000 0.000) 2.946 1.479 ( -2.108 0.000 0.000) 2.108 1.487 ( -3.443 0.000 0.000) 3.443 1.511 ( 0.098 0.000 0.000) 0.098 1.558 ( -1.915 0.000 0.000) 1.915 1.576 ( 0.282 0.000 0.000) 0.282 1.579 ( 0.523 0.000 0.000) 0.523 1.606 ( 1.825 0.000 0.000) 1.825 1.621 ( 1.560 0.000 0.000) 1.560 1.652 ( 3.589 0.000 0.000) 3.589 1.714 ( -1.707 0.000 0.000) 1.707 1.804 ( 1.685 0.000 0.000) 1.685 1.830 ( -0.680 0.000 0.000) 0.680 2.165 ( -2.291 0.000 0.000) 2.291 2.185 ( -1.159 0.000 0.000) 1.159 2.214 ( -0.001 0.000 0.000) 0.001 2.233 ( 3.498 0.000 0.000) 3.498 2.375 ( -5.937 0.000 0.000) 5.937 2.392 ( 2.441 0.000 0.000) 2.441 2.532 ( 0.236 0.000 0.000) 0.236 2.537 ( -2.446 0.000 0.000) 2.446 2.565 ( 2.322 0.000 0.000) 2.322 2.709 ( -4.855 0.000 0.000) 4.855 2.781 ( -0.735 0.000 0.000) 0.735 2.944 ( 5.522 0.000 0.000) 5.522 3.190 ( -0.045 0.000 0.000) 0.045 3.228 ( -0.456 0.000 0.000) 0.456 3.287 ( 1.778 0.000 0.000) 1.778 3.410 ( 1.964 0.000 0.000) 1.964 3.657 ( -4.498 0.000 0.000) 4.498 5.783 ( -0.427 0.000 0.000) 0.427 5.816 ( -0.789 0.000 0.000) 0.789 6.533 ( -10.626 0.000 0.000) 10.626 6.574 ( -16.137 0.000 0.000) 16.137 7.720 ( 0.524 0.000 0.000) 0.524 7.735 ( 0.364 0.000 0.000) 0.364 7.950 ( 12.141 0.000 0.000) 12.141 8.368 ( 3.995 0.000 0.000) 3.995 15.593 ( 5.208 0.000 0.000) 5.208 16.546 ( -11.301 0.000 0.000) 11.301 16.822 ( -0.728 0.000 0.000) 0.728 16.858 ( 3.581 0.000 0.000) 3.581 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 10.242 0.000 0.000) 10.242 0.539 ( 10.041 0.000 0.000) 10.041 0.661 ( 6.234 0.000 0.000) 6.234 0.697 ( -0.384 0.000 0.000) 0.384 0.770 ( 1.631 0.000 0.000) 1.631 0.774 ( 0.154 0.000 0.000) 0.154 0.785 ( 1.200 0.000 0.000) 1.200 0.814 ( -1.024 0.000 0.000) 1.024 0.838 ( -0.982 0.000 0.000) 0.982 0.901 ( 1.697 0.000 0.000) 1.697 0.963 ( -1.455 0.000 0.000) 1.455 1.061 ( 0.399 0.000 0.000) 0.399 1.074 ( -0.735 0.000 0.000) 0.735 1.172 ( -0.778 0.000 0.000) 0.778 1.300 ( 8.484 0.000 0.000) 8.484 1.331 ( 6.634 0.000 0.000) 6.634 1.386 ( 0.012 0.000 0.000) 0.012 1.420 ( -3.030 0.000 0.000) 3.030 1.421 ( -2.575 0.000 0.000) 2.575 1.478 ( 1.215 0.000 0.000) 1.215 1.481 ( 1.807 0.000 0.000) 1.807 1.500 ( -3.888 0.000 0.000) 3.888 1.568 ( 0.319 0.000 0.000) 0.319 1.586 ( 1.046 0.000 0.000) 1.046 1.614 ( 7.251 0.000 0.000) 7.251 1.644 ( 0.819 0.000 0.000) 0.819 1.646 ( 1.727 0.000 0.000) 1.727 1.692 ( 0.022 0.000 0.000) 0.022 1.738 ( 5.032 0.000 0.000) 5.032 1.809 ( -1.481 0.000 0.000) 1.481 1.852 ( 2.926 0.000 0.000) 2.926 2.100 ( -4.560 0.000 0.000) 4.560 2.147 ( -2.410 0.000 0.000) 2.410 2.200 ( -1.356 0.000 0.000) 1.356 2.263 ( -5.354 0.000 0.000) 5.354 2.303 ( 2.093 0.000 0.000) 2.093 2.439 ( -5.229 0.000 0.000) 5.229 2.448 ( 3.000 0.000 0.000) 3.000 2.536 ( 0.007 0.000 0.000) 0.007 2.579 ( -0.999 0.000 0.000) 0.999 2.680 ( 0.979 0.000 0.000) 0.979 2.758 ( -1.334 0.000 0.000) 1.334 3.054 ( 6.040 0.000 0.000) 6.040 3.190 ( 0.053 0.000 0.000) 0.053 3.217 ( -0.705 0.000 0.000) 0.705 3.342 ( 3.831 0.000 0.000) 3.831 3.453 ( 1.983 0.000 0.000) 1.983 3.532 ( -8.052 0.000 0.000) 8.052 5.774 ( -0.421 0.000 0.000) 0.421 5.796 ( -1.080 0.000 0.000) 1.080 6.261 ( -14.114 0.000 0.000) 14.114 6.295 ( -12.428 0.000 0.000) 12.428 7.733 ( 0.689 0.000 0.000) 0.689 7.743 ( 0.404 0.000 0.000) 0.404 8.186 ( 11.134 0.000 0.000) 11.134 8.439 ( 2.526 0.000 0.000) 2.526 15.728 ( 8.310 0.000 0.000) 8.310 16.320 ( -11.649 0.000 0.000) 11.649 16.812 ( -0.126 0.000 0.000) 0.126 16.886 ( -0.405 0.000 0.000) 0.405 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 7.541 0.000 0.000) 7.541 0.675 ( 2.876 0.000 0.000) 2.876 0.705 ( -0.462 0.000 0.000) 0.462 0.735 ( 5.428 0.000 0.000) 5.428 0.739 ( -4.177 0.000 0.000) 4.177 0.781 ( 0.571 0.000 0.000) 0.571 0.808 ( 1.019 0.000 0.000) 1.019 0.816 ( 0.319 0.000 0.000) 0.319 0.817 ( -0.834 0.000 0.000) 0.834 0.871 ( -5.209 0.000 0.000) 5.209 0.978 ( 3.615 0.000 0.000) 3.615 1.044 ( -2.619 0.000 0.000) 2.619 1.089 ( 2.463 0.000 0.000) 2.463 1.141 ( -2.406 0.000 0.000) 2.406 1.356 ( -0.227 0.000 0.000) 0.227 1.370 ( -1.867 0.000 0.000) 1.867 1.388 ( 0.108 0.000 0.000) 0.108 1.425 ( -3.361 0.000 0.000) 3.361 1.442 ( 4.373 0.000 0.000) 4.373 1.457 ( 4.022 0.000 0.000) 4.022 1.493 ( 0.010 0.000 0.000) 0.010 1.504 ( -1.079 0.000 0.000) 1.079 1.574 ( 1.838 0.000 0.000) 1.838 1.602 ( -0.104 0.000 0.000) 0.104 1.654 ( 0.286 0.000 0.000) 0.286 1.657 ( -0.041 0.000 0.000) 0.041 1.724 ( 2.571 0.000 0.000) 2.571 1.773 ( -2.275 0.000 0.000) 2.275 1.789 ( 8.695 0.000 0.000) 8.695 1.831 ( 3.594 0.000 0.000) 3.594 1.898 ( 1.634 0.000 0.000) 1.634 1.988 ( -6.806 0.000 0.000) 6.806 2.120 ( 0.551 0.000 0.000) 0.551 2.170 ( -3.619 0.000 0.000) 3.619 2.185 ( 0.272 0.000 0.000) 0.272 2.247 ( -5.209 0.000 0.000) 5.209 2.445 ( 3.970 0.000 0.000) 3.970 2.499 ( 2.141 0.000 0.000) 2.141 2.528 ( -3.926 0.000 0.000) 3.926 2.528 ( -0.882 0.000 0.000) 0.882 2.710 ( 1.609 0.000 0.000) 1.609 2.735 ( -1.107 0.000 0.000) 1.107 3.188 ( 7.933 0.000 0.000) 7.933 3.193 ( 0.333 0.000 0.000) 0.333 3.203 ( -0.633 0.000 0.000) 0.633 3.359 ( -9.335 0.000 0.000) 9.335 3.421 ( 3.715 0.000 0.000) 3.715 3.468 ( -0.856 0.000 0.000) 0.856 5.770 ( 0.084 0.000 0.000) 0.084 5.778 ( -0.746 0.000 0.000) 0.746 6.077 ( -4.162 0.000 0.000) 4.162 6.103 ( -6.362 0.000 0.000) 6.362 7.744 ( 0.417 0.000 0.000) 0.417 7.748 ( 0.065 0.000 0.000) 0.065 8.362 ( 6.826 0.000 0.000) 6.826 8.447 ( -1.911 0.000 0.000) 1.911 15.904 ( 9.708 0.000 0.000) 9.708 16.102 ( -10.726 0.000 0.000) 10.726 16.823 ( 1.334 0.000 0.000) 1.334 16.858 ( -1.988 0.000 0.000) 1.988 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 0.000 11.981 0.000) 11.981 0.373 ( 0.000 13.454 0.000) 13.454 0.547 ( 0.000 -9.796 0.000) 9.796 0.553 ( 0.000 17.701 0.000) 17.701 0.618 ( 0.000 -7.353 0.000) 7.353 0.799 ( 0.000 1.405 0.000) 1.405 0.800 ( 0.000 -4.695 0.000) 4.695 0.825 ( 0.000 -0.847 0.000) 0.847 0.851 ( 0.000 2.701 0.000) 2.701 0.887 ( 0.000 -0.962 0.000) 0.962 0.908 ( 0.000 3.010 0.000) 3.010 1.018 ( 0.000 -4.678 0.000) 4.678 1.126 ( 0.000 3.102 0.000) 3.102 1.173 ( 0.000 -0.882 0.000) 0.882 1.249 ( 0.000 6.707 0.000) 6.707 1.253 ( 0.000 7.341 0.000) 7.341 1.373 ( 0.000 1.543 0.000) 1.543 1.402 ( 0.000 -0.808 0.000) 0.808 1.468 ( 0.000 2.953 0.000) 2.953 1.492 ( 0.000 -1.820 0.000) 1.820 1.506 ( 0.000 -2.469 0.000) 2.469 1.530 ( 0.000 0.359 0.000) 0.359 1.535 ( 0.000 -1.099 0.000) 1.099 1.540 ( 0.000 -0.158 0.000) 0.158 1.555 ( 0.000 -1.565 0.000) 1.565 1.594 ( 0.000 0.698 0.000) 0.698 1.603 ( 0.000 -0.004 0.000) 0.004 1.681 ( 0.000 -3.879 0.000) 3.879 1.707 ( 0.000 -6.923 0.000) 6.923 1.745 ( 0.000 -4.012 0.000) 4.012 1.754 ( 0.000 1.598 0.000) 1.598 1.803 ( 0.000 -2.318 0.000) 2.318 2.199 ( 0.000 0.770 0.000) 0.770 2.206 ( 0.000 -0.080 0.000) 0.080 2.306 ( 0.000 0.254 0.000) 0.254 2.359 ( 0.000 -5.131 0.000) 5.131 2.412 ( 0.000 3.396 0.000) 3.396 2.493 ( 0.000 -2.934 0.000) 2.934 2.605 ( 0.000 2.926 0.000) 2.926 2.686 ( 0.000 -4.028 0.000) 4.028 2.736 ( 0.000 1.149 0.000) 1.149 2.751 ( 0.000 -0.373 0.000) 0.373 2.957 ( 0.000 5.687 0.000) 5.687 3.067 ( 0.000 -3.464 0.000) 3.464 3.202 ( 0.000 0.866 0.000) 0.866 3.223 ( 0.000 -0.767 0.000) 0.767 3.559 ( 0.000 11.432 0.000) 11.432 3.804 ( 0.000 -8.124 0.000) 8.124 5.796 ( 0.000 0.708 0.000) 0.708 5.815 ( 0.000 -0.711 0.000) 0.711 6.675 ( 0.000 2.185 0.000) 2.185 6.733 ( 0.000 -2.364 0.000) 2.364 7.719 ( 0.000 0.308 0.000) 0.308 7.727 ( 0.000 -0.304 0.000) 0.304 7.992 ( 0.000 2.283 0.000) 2.283 8.048 ( 0.000 -2.107 0.000) 2.107 16.279 ( 0.000 0.697 0.000) 0.697 16.300 ( 0.000 -0.963 0.000) 0.963 16.761 ( 0.000 2.025 0.000) 2.025 16.809 ( 0.000 -1.754 0.000) 1.754 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 6.927 8.907 0.000) 11.284 0.383 ( 4.353 10.071 0.000) 10.971 0.581 ( 3.333 -8.762 0.000) 9.375 0.603 ( -0.435 -7.418 0.000) 7.431 0.659 ( 6.574 10.405 0.000) 12.308 0.802 ( 0.180 1.189 0.000) 1.202 0.812 ( 0.720 -2.976 0.000) 3.062 0.824 ( -0.120 -0.697 0.000) 0.708 0.847 ( -0.212 3.206 0.000) 3.213 0.889 ( 0.404 0.011 0.000) 0.404 0.933 ( 1.975 0.562 0.000) 2.054 1.020 ( -0.260 -4.732 0.000) 4.739 1.121 ( -0.359 3.281 0.000) 3.300 1.172 ( -0.109 -0.931 0.000) 0.938 1.210 ( -0.577 3.877 0.000) 3.920 1.313 ( 0.977 -0.677 0.000) 1.189 1.385 ( 1.573 3.743 0.000) 4.060 1.430 ( 1.829 -1.277 0.000) 2.231 1.445 ( 0.166 1.757 0.000) 1.764 1.490 ( -3.353 0.624 0.000) 3.410 1.498 ( 1.987 2.016 0.000) 2.830 1.509 ( 2.904 2.366 0.000) 3.746 1.525 ( -2.694 -2.096 0.000) 3.413 1.538 ( -0.103 -0.731 0.000) 0.738 1.578 ( 2.205 -1.596 0.000) 2.722 1.613 ( 1.391 0.494 0.000) 1.476 1.622 ( 1.649 -0.182 0.000) 1.659 1.682 ( 0.446 -1.861 0.000) 1.914 1.744 ( -0.862 2.205 0.000) 2.368 1.749 ( 4.951 -2.998 0.000) 5.788 1.800 ( -0.434 -2.245 0.000) 2.286 1.841 ( 4.878 -8.778 0.000) 10.042 2.166 ( -1.992 -1.384 0.000) 2.426 2.178 ( -2.747 -1.703 0.000) 3.232 2.323 ( 2.556 3.810 0.000) 4.588 2.421 ( 3.021 -4.967 0.000) 5.814 2.431 ( 1.746 2.878 0.000) 3.366 2.500 ( 0.683 -2.562 0.000) 2.651 2.607 ( 0.007 2.483 0.000) 2.483 2.630 ( -4.717 5.823 0.000) 7.494 2.694 ( -2.176 -1.603 0.000) 2.703 2.738 ( -1.927 -2.394 0.000) 3.073 2.994 ( 3.735 4.920 0.000) 6.177 3.127 ( 4.722 -6.225 0.000) 7.813 3.201 ( -0.167 0.779 0.000) 0.797 3.219 ( -0.370 -0.698 0.000) 0.790 3.545 ( -1.571 8.434 0.000) 8.579 3.709 ( -7.701 -3.290 0.000) 8.375 5.791 ( -0.516 0.639 0.000) 0.822 5.807 ( -0.697 -0.642 0.000) 0.947 6.507 ( -13.022 0.467 0.000) 13.030 6.546 ( -15.626 -2.047 0.000) 15.760 7.724 ( 0.483 0.276 0.000) 0.556 7.731 ( 0.403 -0.274 0.000) 0.487 8.072 ( 9.155 6.719 0.000) 11.356 8.229 ( 10.287 -7.139 0.000) 12.522 15.975 ( -10.496 17.671 0.000) 20.553 16.319 ( -6.837 -13.345 0.000) 14.994 16.831 ( 3.225 1.357 0.000) 3.498 16.864 ( 2.770 -0.923 0.000) 2.919 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 8.053 5.206 0.000) 9.589 0.527 ( 8.626 1.739 0.000) 8.799 0.618 ( 2.248 -4.787 0.000) 5.289 0.662 ( 4.573 -6.462 0.000) 7.917 0.745 ( 2.089 4.203 0.000) 4.693 0.798 ( -0.893 0.870 0.000) 1.247 0.815 ( -0.504 -1.883 0.000) 1.949 0.819 ( -0.457 -0.616 0.000) 0.767 0.844 ( -0.283 4.560 0.000) 4.569 0.909 ( 1.780 0.204 0.000) 1.792 0.950 ( -1.402 -0.613 0.000) 1.531 1.004 ( -0.980 -5.035 0.000) 5.129 1.118 ( 0.180 3.400 0.000) 3.405 1.169 ( -0.243 -0.742 0.000) 0.780 1.248 ( 4.647 -0.268 0.000) 4.655 1.296 ( -0.139 -3.971 0.000) 3.974 1.419 ( -3.571 0.447 0.000) 3.599 1.432 ( 0.311 2.101 0.000) 2.124 1.458 ( -2.339 -2.032 0.000) 3.098 1.458 ( -0.353 -1.310 0.000) 1.357 1.480 ( 2.711 2.888 0.000) 3.961 1.528 ( 1.157 -1.828 0.000) 2.164 1.550 ( 2.482 4.100 0.000) 4.793 1.613 ( 1.368 -0.198 0.000) 1.383 1.635 ( 7.943 3.252 0.000) 8.583 1.642 ( 1.528 0.719 0.000) 1.689 1.660 ( 2.240 -0.466 0.000) 2.288 1.724 ( -1.115 2.645 0.000) 2.870 1.726 ( 3.875 -1.959 0.000) 4.342 1.784 ( -1.270 -2.058 0.000) 2.418 1.836 ( 3.878 -0.181 0.000) 3.882 1.909 ( 2.650 -6.659 0.000) 7.167 2.115 ( -3.714 -1.179 0.000) 3.896 2.129 ( -2.229 -2.762 0.000) 3.549 2.386 ( 3.520 4.257 0.000) 5.524 2.433 ( -1.578 1.910 0.000) 2.477 2.471 ( 2.174 1.766 0.000) 2.801 2.515 ( 0.694 -1.650 0.000) 1.790 2.536 ( -5.094 7.769 0.000) 9.290 2.597 ( -1.322 2.701 0.000) 3.007 2.667 ( -0.439 -2.616 0.000) 2.653 2.695 ( -1.956 -4.587 0.000) 4.987 3.090 ( 5.863 4.096 0.000) 7.152 3.197 ( -0.161 0.534 0.000) 0.558 3.210 ( -0.538 -0.498 0.000) 0.733 3.229 ( 5.677 -6.718 0.000) 8.796 3.499 ( -2.982 2.661 0.000) 3.997 3.547 ( -8.716 -0.579 0.000) 8.735 5.779 ( -0.584 0.445 0.000) 0.734 5.791 ( -0.914 -0.444 0.000) 1.016 6.248 ( -13.040 -0.584 0.000) 13.053 6.260 ( -11.816 -1.656 0.000) 11.931 7.735 ( 0.616 0.189 0.000) 0.645 7.740 ( 0.474 -0.190 0.000) 0.510 8.254 ( 8.432 4.939 0.000) 9.772 8.375 ( 4.907 -4.725 0.000) 6.812 15.899 ( 0.861 11.805 0.000) 11.836 16.174 ( -6.990 -10.534 0.000) 12.642 16.849 ( -0.506 2.105 0.000) 2.165 16.882 ( -0.596 -0.632 0.000) 0.869 ======================= Grid point 10 (8/40) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 6.261 2.805 0.000) 6.860 0.667 ( 4.742 -0.135 0.000) 4.744 0.680 ( 3.333 -1.106 0.000) 3.512 0.739 ( 1.548 -2.933 0.000) 3.316 0.759 ( 0.151 1.286 0.000) 1.295 0.763 ( -1.325 0.542 0.000) 1.431 0.790 ( -2.094 -1.021 0.000) 2.330 0.800 ( -1.699 -1.684 0.000) 2.392 0.841 ( 0.586 3.275 0.000) 3.327 0.887 ( -3.888 0.729 0.000) 3.956 0.950 ( 2.116 -1.596 0.000) 2.651 0.984 ( -1.333 -3.791 0.000) 4.018 1.133 ( 1.315 2.572 0.000) 2.889 1.158 ( -0.994 0.608 0.000) 1.165 1.329 ( 3.333 -0.299 0.000) 3.346 1.359 ( 5.354 -2.656 0.000) 5.977 1.370 ( -0.982 -0.726 0.000) 1.221 1.389 ( -2.711 -2.130 0.000) 3.447 1.400 ( -2.910 1.529 0.000) 3.287 1.443 ( -2.700 -2.119 0.000) 3.432 1.530 ( 1.761 1.811 0.000) 2.526 1.543 ( 0.290 0.694 0.000) 0.752 1.607 ( 2.398 2.205 0.000) 3.258 1.629 ( 0.061 0.605 0.000) 0.609 1.671 ( 1.498 1.540 0.000) 2.149 1.697 ( -0.601 2.053 0.000) 2.139 1.709 ( 1.661 -0.882 0.000) 1.881 1.751 ( -2.026 -1.748 0.000) 2.676 1.777 ( 5.345 -0.397 0.000) 5.360 1.803 ( 2.562 -2.259 0.000) 3.416 1.908 ( 4.239 1.804 0.000) 4.607 1.964 ( 2.548 -2.827 0.000) 3.806 2.031 ( -4.095 0.232 0.000) 4.101 2.069 ( -4.165 -3.084 0.000) 5.183 2.391 ( -0.588 7.286 0.000) 7.309 2.431 ( -3.978 4.881 0.000) 6.297 2.471 ( 3.527 5.755 0.000) 6.750 2.507 ( 1.371 0.589 0.000) 1.493 2.521 ( -0.138 -0.546 0.000) 0.563 2.547 ( -3.677 2.830 0.000) 4.640 2.668 ( 0.462 -4.947 0.000) 4.969 2.677 ( -0.371 -4.453 0.000) 4.468 3.196 ( 0.080 0.185 0.000) 0.202 3.201 ( -0.403 -0.186 0.000) 0.444 3.218 ( 7.363 3.183 0.000) 8.021 3.336 ( 4.279 -5.823 0.000) 7.226 3.379 ( -7.510 1.638 0.000) 7.687 3.433 ( -4.038 -2.562 0.000) 4.782 5.772 ( -0.123 0.161 0.000) 0.203 5.776 ( -0.538 -0.157 0.000) 0.561 6.075 ( -4.238 0.048 0.000) 4.238 6.088 ( -5.272 -0.925 0.000) 5.352 7.745 ( 0.328 0.066 0.000) 0.335 7.747 ( 0.152 -0.069 0.000) 0.167 8.380 ( 4.415 1.496 0.000) 4.661 8.423 ( 0.061 -1.814 0.000) 1.815 15.958 ( 4.387 3.958 0.000) 5.909 16.055 ( -5.507 -3.684 0.000) 6.626 16.841 ( 0.120 1.091 0.000) 1.098 16.858 ( -1.458 -0.253 0.000) 1.480 ======================= Grid point 21 (9/40) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 0.000 0.000 11.806) 11.806 0.240 ( 0.000 0.000 11.917) 11.917 0.496 ( 0.000 0.000 21.579) 21.579 0.745 ( 0.000 0.000 3.798) 3.798 0.746 ( 0.000 0.000 0.978) 0.978 0.769 ( 0.000 0.000 0.948) 0.948 0.781 ( 0.000 0.000 0.657) 0.657 0.839 ( 0.000 0.000 -0.398) 0.398 0.848 ( 0.000 0.000 1.276) 1.276 0.886 ( 0.000 0.000 0.421) 0.421 0.898 ( 0.000 0.000 -0.067) 0.067 1.028 ( 0.000 0.000 -1.443) 1.443 1.153 ( 0.000 0.000 0.561) 0.561 1.161 ( 0.000 0.000 1.248) 1.248 1.248 ( 0.000 0.000 9.371) 9.371 1.267 ( 0.000 0.000 7.223) 7.223 1.350 ( 0.000 0.000 -0.657) 0.657 1.364 ( 0.000 0.000 -6.478) 6.478 1.410 ( 0.000 0.000 -4.369) 4.369 1.417 ( 0.000 0.000 -2.030) 2.030 1.453 ( 0.000 0.000 -1.959) 1.959 1.454 ( 0.000 0.000 0.473) 0.473 1.482 ( 0.000 0.000 -3.318) 3.318 1.593 ( 0.000 0.000 0.585) 0.585 1.613 ( 0.000 0.000 -0.260) 0.260 1.661 ( 0.000 0.000 1.294) 1.294 1.676 ( 0.000 0.000 5.278) 5.278 1.713 ( 0.000 0.000 6.823) 6.823 1.728 ( 0.000 0.000 6.268) 6.268 1.805 ( 0.000 0.000 5.494) 5.494 1.859 ( 0.000 0.000 2.295) 2.295 2.151 ( 0.000 0.000 -2.920) 2.920 2.173 ( 0.000 0.000 -1.451) 1.451 2.227 ( 0.000 0.000 1.886) 1.886 2.454 ( 0.000 0.000 0.511) 0.511 2.454 ( 0.000 0.000 1.507) 1.507 2.463 ( 0.000 0.000 -3.015) 3.015 2.469 ( 0.000 0.000 7.946) 7.946 2.470 ( 0.000 0.000 -3.693) 3.693 2.603 ( 0.000 0.000 1.650) 1.650 2.756 ( 0.000 0.000 5.590) 5.590 2.783 ( 0.000 0.000 0.089) 0.089 2.837 ( 0.000 0.000 -0.403) 0.403 3.106 ( 0.000 0.000 -0.032) 0.032 3.127 ( 0.000 0.000 -5.116) 5.116 3.384 ( 0.000 0.000 0.565) 0.565 3.457 ( 0.000 0.000 5.416) 5.416 3.701 ( 0.000 0.000 0.307) 0.307 5.935 ( 0.000 0.000 14.646) 14.646 5.963 ( 0.000 0.000 13.796) 13.796 6.662 ( 0.000 0.000 1.440) 1.440 6.744 ( 0.000 0.000 -1.669) 1.669 7.811 ( 0.000 0.000 0.758) 0.758 7.858 ( 0.000 0.000 12.058) 12.058 7.965 ( 0.000 0.000 0.379) 0.379 8.355 ( 0.000 0.000 5.219) 5.219 15.537 ( 0.000 0.000 -0.373) 0.373 16.215 ( 0.000 0.000 -5.243) 5.243 16.739 ( 0.000 0.000 0.524) 0.524 16.827 ( 0.000 0.000 -0.300) 0.300 ======================= Grid point 22 (10/40) ======================= q-point: ( 0.14 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 10.780 0.000 6.991) 12.848 0.384 ( 8.561 0.000 7.652) 11.482 0.598 ( 9.075 0.000 14.963) 17.500 0.719 ( -1.929 0.000 0.706) 2.055 0.766 ( 1.496 0.000 2.812) 3.185 0.771 ( -0.293 0.000 0.604) 0.671 0.793 ( 1.378 0.000 1.306) 1.899 0.825 ( -0.542 0.000 -0.088) 0.549 0.864 ( 0.515 0.000 1.600) 1.680 0.884 ( 0.276 0.000 0.183) 0.331 0.942 ( 3.186 0.000 0.153) 3.190 1.024 ( -0.266 0.000 -1.280) 1.307 1.180 ( 2.106 0.000 0.912) 2.295 1.210 ( 5.160 0.000 1.170) 5.291 1.248 ( 0.241 0.000 9.632) 9.635 1.279 ( 1.206 0.000 7.625) 7.719 1.330 ( -0.307 0.000 -3.092) 3.107 1.419 ( 1.293 0.000 -4.509) 4.690 1.425 ( 0.302 0.000 -3.877) 3.889 1.438 ( 4.711 0.000 -2.581) 5.372 1.443 ( -0.209 0.000 -0.600) 0.635 1.470 ( 1.804 0.000 -1.179) 2.155 1.493 ( 0.291 0.000 -1.104) 1.141 1.576 ( -0.809 0.000 -1.373) 1.593 1.634 ( -4.543 0.000 7.654) 8.901 1.635 ( 1.581 0.000 0.636) 1.704 1.675 ( -0.035 0.000 3.506) 3.506 1.708 ( 3.017 0.000 0.395) 3.042 1.759 ( 0.066 0.000 1.035) 1.037 1.806 ( 0.289 0.000 6.690) 6.696 1.841 ( -0.104 0.000 3.803) 3.804 2.151 ( -2.172 0.000 -1.215) 2.489 2.203 ( 2.243 0.000 -2.438) 3.313 2.227 ( -0.261 0.000 1.438) 1.462 2.352 ( -2.985 0.000 8.460) 8.971 2.360 ( -5.551 0.000 -1.411) 5.728 2.468 ( -2.408 0.000 -3.315) 4.098 2.488 ( 1.834 0.000 7.438) 7.660 2.534 ( 2.464 0.000 -2.809) 3.736 2.615 ( 0.703 0.000 2.775) 2.862 2.698 ( -3.541 0.000 1.751) 3.950 2.774 ( -0.944 0.000 -0.198) 0.964 2.939 ( 6.078 0.000 -0.085) 6.078 3.121 ( -0.470 0.000 -5.496) 5.516 3.128 ( 1.379 0.000 -3.361) 3.632 3.375 ( 0.362 0.000 3.416) 3.435 3.481 ( 2.219 0.000 5.704) 6.120 3.658 ( -4.285 0.000 0.502) 4.315 5.935 ( -0.380 0.000 14.749) 14.754 5.954 ( -0.913 0.000 13.681) 13.711 6.532 ( -11.162 0.000 0.631) 11.180 6.564 ( -15.457 0.000 -0.852) 15.480 7.852 ( 0.596 0.000 10.744) 10.761 7.916 ( -3.243 0.000 11.589) 12.035 7.959 ( 11.330 0.000 1.372) 11.413 8.357 ( 2.856 0.000 0.957) 3.012 15.588 ( 5.029 0.000 -0.547) 5.059 16.343 ( 0.748 0.000 -14.188) 14.207 16.785 ( 4.492 0.000 -2.154) 4.981 16.819 ( -0.648 0.000 -0.219) 0.684 ======================= Grid point 23 (11/40) ======================= q-point: ( 0.29 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 6.285 0.000 4.167) 7.540 0.574 ( 8.222 0.000 3.145) 8.803 0.690 ( -0.350 0.000 0.154) 0.382 0.726 ( 2.985 0.000 5.850) 6.567 0.773 ( 0.190 0.000 0.115) 0.222 0.782 ( -0.452 0.000 -0.486) 0.664 0.817 ( 1.262 0.000 2.370) 2.685 0.830 ( 1.148 0.000 2.584) 2.828 0.859 ( -0.925 0.000 2.080) 2.277 0.905 ( 1.782 0.000 0.533) 1.860 0.969 ( -1.056 0.000 0.725) 1.281 1.020 ( -0.310 0.000 -1.051) 1.095 1.243 ( 0.279 0.000 11.438) 11.441 1.251 ( 2.724 0.000 4.286) 5.078 1.318 ( 1.989 0.000 4.771) 5.169 1.334 ( 5.432 0.000 0.034) 5.432 1.354 ( 4.845 0.000 -0.079) 4.845 1.429 ( -0.019 0.000 -1.286) 1.286 1.437 ( -1.428 0.000 -0.542) 1.527 1.442 ( 0.907 0.000 -4.808) 4.893 1.480 ( 0.127 0.000 -0.876) 0.885 1.493 ( 1.724 0.000 -1.401) 2.222 1.526 ( -1.644 0.000 5.456) 5.698 1.583 ( 0.895 0.000 -1.606) 1.838 1.604 ( 6.889 0.000 0.637) 6.918 1.663 ( 1.101 0.000 -0.165) 1.113 1.686 ( 1.713 0.000 3.432) 3.836 1.743 ( -0.261 0.000 -3.457) 3.467 1.755 ( 0.190 0.000 5.310) 5.314 1.828 ( 2.149 0.000 6.260) 6.619 1.868 ( 2.700 0.000 1.614) 3.145 2.088 ( -4.377 0.000 -1.067) 4.506 2.171 ( -3.902 0.000 0.366) 3.919 2.204 ( -2.121 0.000 0.387) 2.156 2.257 ( -4.796 0.000 -0.214) 4.801 2.360 ( -3.580 0.000 3.614) 5.087 2.392 ( 0.670 0.000 -1.423) 1.573 2.527 ( 1.531 0.000 4.582) 4.831 2.559 ( 0.458 0.000 -0.496) 0.675 2.620 ( -0.347 0.000 5.445) 5.456 2.670 ( 0.710 0.000 -0.101) 0.717 2.750 ( -1.350 0.000 -0.303) 1.384 3.046 ( 5.216 0.000 -1.019) 5.314 3.114 ( -0.188 0.000 -6.123) 6.126 3.148 ( 0.942 0.000 -3.817) 3.932 3.414 ( 3.437 0.000 4.981) 6.052 3.514 ( -2.018 0.000 3.093) 3.693 3.551 ( -3.814 0.000 3.796) 5.381 5.921 ( -0.864 0.000 14.485) 14.511 5.932 ( -1.280 0.000 13.322) 13.383 6.261 ( -13.685 0.000 0.168) 13.687 6.293 ( -12.205 0.000 0.083) 12.206 7.861 ( 0.392 0.000 11.393) 11.400 7.876 ( -0.993 0.000 12.662) 12.701 8.186 ( 10.863 0.000 0.012) 10.863 8.426 ( 2.856 0.000 -0.859) 2.982 15.718 ( 7.963 0.000 -1.030) 8.029 16.241 ( -8.452 0.000 -7.212) 11.111 16.809 ( -0.184 0.000 -0.196) 0.269 16.846 ( 1.136 0.000 -2.963) 3.173 ======================= Grid point 24 (12/40) ======================= q-point: ( 0.43 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 4.008 0.000 -0.677) 4.065 0.656 ( 0.689 0.000 -1.590) 1.733 0.742 ( -0.340 0.000 2.939) 2.959 0.749 ( 3.965 0.000 1.690) 4.310 0.759 ( 0.006 0.000 0.575) 0.575 0.783 ( 1.200 0.000 0.645) 1.363 0.825 ( -1.539 0.000 1.921) 2.462 0.835 ( -0.066 0.000 2.086) 2.087 0.857 ( 0.688 0.000 3.159) 3.233 0.890 ( -3.603 0.000 2.043) 4.142 0.971 ( 2.179 0.000 -0.031) 2.179 1.007 ( -1.213 0.000 -1.042) 1.599 1.255 ( 0.846 0.000 12.292) 12.321 1.267 ( -0.199 0.000 8.986) 8.989 1.337 ( 0.737 0.000 1.712) 1.864 1.367 ( -2.618 0.000 -0.238) 2.628 1.403 ( 1.594 0.000 -0.758) 1.765 1.428 ( -0.355 0.000 0.539) 0.645 1.449 ( -0.033 0.000 -3.229) 3.229 1.451 ( 0.307 0.000 -1.321) 1.357 1.486 ( 1.421 0.000 2.374) 2.767 1.497 ( 0.633 0.000 0.549) 0.838 1.565 ( 2.778 0.000 0.951) 2.937 1.590 ( -0.179 0.000 -0.151) 0.234 1.691 ( 1.961 0.000 2.924) 3.521 1.727 ( 1.650 0.000 1.187) 2.032 1.728 ( -1.015 0.000 5.277) 5.373 1.738 ( 0.007 0.000 -2.166) 2.166 1.791 ( 8.569 0.000 0.197) 8.572 1.876 ( 1.592 0.000 3.333) 3.693 1.921 ( 1.896 0.000 1.414) 2.365 1.983 ( -6.022 0.000 -0.539) 6.046 2.118 ( -0.262 0.000 -0.460) 0.529 2.168 ( -3.930 0.000 -0.561) 3.970 2.176 ( -0.081 0.000 -0.049) 0.094 2.240 ( -5.728 0.000 -0.669) 5.767 2.457 ( 3.460 0.000 1.606) 3.814 2.515 ( -2.294 0.000 -0.515) 2.351 2.582 ( 1.605 0.000 5.743) 5.963 2.607 ( -0.967 0.000 5.945) 6.023 2.697 ( 1.629 0.000 -0.734) 1.786 2.725 ( -1.269 0.000 -0.455) 1.348 3.113 ( 0.884 0.000 -5.793) 5.860 3.115 ( 0.198 0.000 -6.295) 6.298 3.210 ( 6.504 0.000 0.687) 6.540 3.367 ( -8.902 0.000 0.827) 8.941 3.490 ( 3.845 0.000 5.701) 6.877 3.542 ( -1.182 0.000 6.258) 6.368 5.908 ( -0.428 0.000 13.444) 13.450 5.910 ( -0.748 0.000 12.736) 12.758 6.084 ( -4.036 0.000 1.040) 4.168 6.106 ( -6.045 0.000 0.645) 6.079 7.866 ( 0.150 0.000 11.441) 11.442 7.868 ( -0.086 0.000 11.740) 11.741 8.358 ( 6.681 0.000 -0.331) 6.689 8.440 ( -1.676 0.000 -0.594) 1.778 15.885 ( 9.045 0.000 -1.924) 9.248 16.064 ( -9.381 0.000 -3.664) 10.071 16.817 ( 0.961 0.000 -0.589) 1.127 16.840 ( -1.171 0.000 -1.564) 1.954 ======================= Grid point 28 (13/40) ======================= q-point: ( 0.00 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 0.000 10.797 5.562) 12.146 0.462 ( 0.000 8.028 9.256) 12.252 0.625 ( 0.000 -6.518 5.674) 8.641 0.637 ( 0.000 -6.278 2.501) 6.758 0.652 ( 0.000 10.353 9.273) 13.898 0.802 ( 0.000 -2.333 1.367) 2.704 0.826 ( 0.000 0.649 1.396) 1.539 0.839 ( 0.000 0.038 0.935) 0.935 0.858 ( 0.000 1.926 0.904) 2.127 0.886 ( 0.000 -0.883 -0.041) 0.884 0.917 ( 0.000 4.094 1.508) 4.363 1.023 ( 0.000 -2.284 0.242) 2.297 1.207 ( 0.000 2.248 5.340) 5.793 1.243 ( 0.000 2.575 3.090) 4.023 1.262 ( 0.000 3.399 4.310) 5.489 1.275 ( 0.000 4.083 2.912) 5.015 1.352 ( 0.000 -0.188 -7.119) 7.121 1.357 ( 0.000 -0.189 -4.457) 4.461 1.409 ( 0.000 0.719 -0.171) 0.739 1.436 ( 0.000 -0.902 1.133) 1.448 1.453 ( 0.000 2.107 -3.263) 3.884 1.455 ( 0.000 -0.153 -1.754) 1.761 1.491 ( 0.000 0.338 -0.039) 0.340 1.571 ( 0.000 -1.507 -1.177) 1.913 1.572 ( 0.000 -3.080 -3.435) 4.614 1.647 ( 0.000 -4.381 -0.386) 4.398 1.675 ( 0.000 0.228 3.513) 3.520 1.703 ( 0.000 -6.695 3.417) 7.517 1.723 ( 0.000 0.568 6.545) 6.569 1.732 ( 0.000 -0.100 5.706) 5.707 1.860 ( 0.000 2.255 7.037) 7.390 1.979 ( 0.000 -7.818 6.170) 9.959 2.198 ( 0.000 0.900 -0.450) 1.006 2.213 ( 0.000 -0.773 0.397) 0.869 2.314 ( 0.000 -1.328 2.884) 3.175 2.332 ( 0.000 -3.303 -0.952) 3.437 2.502 ( 0.000 2.412 5.787) 6.269 2.542 ( 0.000 0.201 0.720) 0.747 2.613 ( 0.000 1.380 1.326) 1.914 2.655 ( 0.000 1.348 -4.277) 4.484 2.705 ( 0.000 -1.298 -0.421) 1.365 2.731 ( 0.000 -1.443 1.058) 1.789 2.951 ( 0.000 5.538 -0.452) 5.557 3.059 ( 0.000 -3.434 -0.785) 3.522 3.177 ( 0.000 2.569 -2.008) 3.261 3.246 ( 0.000 -4.197 1.483) 4.451 3.589 ( 0.000 9.280 2.885) 9.718 3.766 ( 0.000 -3.404 -1.903) 3.899 5.946 ( 0.000 0.773 14.663) 14.683 5.963 ( 0.000 -0.485 14.316) 14.324 6.672 ( 0.000 1.441 0.309) 1.474 6.718 ( 0.000 -1.975 -1.153) 2.287 7.819 ( 0.000 0.672 5.039) 5.084 7.841 ( 0.000 -1.081 9.099) 9.163 8.015 ( 0.000 3.802 3.653) 5.273 8.142 ( 0.000 -7.909 9.655) 12.481 16.016 ( 0.000 15.229 -18.399) 23.884 16.188 ( 0.000 -2.791 -8.196) 8.658 16.754 ( 0.000 1.584 0.114) 1.588 16.802 ( 0.000 -1.962 -0.406) 2.003 ======================= Grid point 29 (14/40) ======================= q-point: ( 0.14 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 3.182 8.181 5.332) 10.271 0.513 ( 4.182 5.672 8.841) 11.306 0.624 ( -0.741 -6.393 2.020) 6.745 0.653 ( 2.529 -5.855 5.111) 8.173 0.718 ( 4.469 6.235 5.832) 9.637 0.801 ( -0.238 -1.147 -0.058) 1.173 0.826 ( 0.142 1.138 1.932) 2.246 0.850 ( 0.680 -0.268 1.440) 1.614 0.858 ( 0.164 2.260 1.564) 2.753 0.890 ( 0.471 0.113 0.182) 0.518 0.939 ( 1.823 1.357 0.916) 2.451 1.017 ( -0.713 -2.278 -0.065) 2.388 1.196 ( -0.272 3.397 1.708) 3.812 1.237 ( 0.527 0.248 7.323) 7.346 1.268 ( 0.632 -0.874 7.540) 7.617 1.307 ( -1.613 -2.205 -2.188) 3.500 1.345 ( 3.004 3.809 -2.143) 5.303 1.380 ( 0.738 -0.591 -3.424) 3.552 1.430 ( 2.357 0.347 -0.147) 2.387 1.440 ( 0.061 -0.557 0.913) 1.071 1.465 ( 2.137 1.606 -1.832) 3.241 1.480 ( 1.583 1.374 -4.458) 4.926 1.502 ( 2.593 3.012 -0.751) 4.045 1.575 ( 1.271 0.274 -2.649) 2.951 1.604 ( 2.068 -1.853 -0.434) 2.810 1.648 ( -2.750 0.224 5.743) 6.372 1.680 ( 1.826 -2.681 1.423) 3.542 1.693 ( -0.135 0.474 3.547) 3.581 1.709 ( 0.124 -4.998 1.344) 5.177 1.744 ( 0.678 -1.567 3.822) 4.187 1.885 ( 1.904 2.295 7.270) 7.857 1.981 ( -0.044 -6.483 4.934) 8.148 2.165 ( -2.214 -1.059 -0.495) 2.504 2.188 ( -2.046 -2.405 1.530) 3.509 2.337 ( 2.838 1.813 2.381) 4.124 2.393 ( 3.217 -3.145 -1.129) 4.639 2.504 ( 0.149 2.723 4.173) 4.985 2.549 ( 0.347 -0.372 0.425) 0.663 2.604 ( -3.277 5.493 -1.730) 6.626 2.616 ( -0.048 0.720 1.636) 1.789 2.685 ( -1.797 -0.946 0.093) 2.033 2.728 ( -0.892 -3.072 0.743) 3.284 2.980 ( 2.739 4.107 -1.315) 5.109 3.079 ( 1.561 -3.357 -3.143) 4.856 3.179 ( 0.274 2.871 -1.632) 3.314 3.258 ( 1.425 -4.558 2.407) 5.348 3.582 ( -0.859 6.576 3.473) 7.486 3.703 ( -5.764 -1.657 0.016) 5.998 5.940 ( -0.576 0.483 14.580) 14.600 5.952 ( -1.002 -0.363 14.178) 14.218 6.517 ( -12.927 0.042 0.953) 12.962 6.542 ( -14.959 -1.552 -0.284) 15.042 7.848 ( 0.838 -0.174 10.432) 10.467 7.856 ( 1.303 -1.302 10.101) 10.268 8.085 ( 7.562 6.411 2.083) 10.130 8.240 ( 7.587 -6.898 2.145) 10.476 15.895 ( -5.177 16.554 -6.959) 18.689 16.204 ( -2.647 -10.190 -9.629) 14.267 16.804 ( 3.645 1.363 -1.988) 4.370 16.828 ( 1.485 -0.213 -1.728) 2.288 ======================= Grid point 30 (15/40) ======================= q-point: ( 0.29 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 5.940 2.394 2.583) 6.906 0.614 ( 5.881 3.029 5.475) 8.587 0.627 ( 1.249 -3.609 0.864) 3.915 0.711 ( 3.071 -4.042 2.984) 5.888 0.772 ( 1.204 1.377 2.321) 2.955 0.794 ( -0.334 -0.389 0.384) 0.640 0.823 ( -0.658 1.706 1.423) 2.317 0.850 ( -0.859 -0.539 2.229) 2.449 0.865 ( 0.359 2.777 2.135) 3.521 0.912 ( 1.881 0.214 0.561) 1.974 0.957 ( -1.101 -0.515 0.803) 1.457 0.993 ( -1.183 -2.807 -0.338) 3.064 1.229 ( 2.739 0.739 3.406) 4.433 1.257 ( 1.986 0.288 7.529) 7.792 1.272 ( 0.394 -2.229 3.239) 3.951 1.292 ( 0.928 -2.332 4.970) 5.568 1.382 ( 0.193 -1.258 -2.096) 2.452 1.387 ( -0.228 -0.909 -0.049) 0.939 1.459 ( 1.825 1.617 -1.276) 2.752 1.472 ( 1.693 0.464 -1.015) 2.028 1.500 ( 1.231 1.985 -4.482) 5.054 1.515 ( 2.330 0.709 -2.105) 3.219 1.571 ( -3.062 1.732 4.699) 5.870 1.592 ( -1.603 0.253 2.770) 3.210 1.624 ( 7.798 3.623 -0.870) 8.643 1.651 ( 3.140 -0.376 -0.763) 3.253 1.691 ( 1.234 -1.109 3.136) 3.547 1.717 ( 2.087 -0.247 0.684) 2.210 1.743 ( 1.380 -1.464 1.377) 2.438 1.776 ( 3.168 -2.928 1.695) 4.635 1.915 ( 1.207 2.567 6.145) 6.768 1.976 ( -0.184 -4.161 3.466) 5.418 2.112 ( -3.448 -0.467 -0.270) 3.490 2.149 ( -2.409 -3.417 1.904) 4.594 2.396 ( 2.091 3.044 1.133) 3.863 2.417 ( -0.100 2.040 -0.217) 2.054 2.484 ( -3.188 5.556 -1.627) 6.609 2.533 ( -0.920 0.077 0.515) 1.057 2.582 ( 0.525 2.940 1.224) 3.228 2.610 ( -0.556 -0.317 3.313) 3.374 2.660 ( -0.230 -1.213 0.589) 1.368 2.702 ( -1.386 -3.808 2.084) 4.557 3.037 ( 2.634 1.557 -4.572) 5.502 3.100 ( 0.366 -2.322 -6.025) 6.468 3.199 ( 2.281 3.921 0.333) 4.548 3.310 ( 3.920 -5.530 3.692) 7.719 3.553 ( -2.161 1.299 4.759) 5.386 3.570 ( -7.465 0.464 2.432) 7.864 5.925 ( -0.848 0.252 14.345) 14.372 5.930 ( -1.135 -0.139 13.716) 13.764 6.252 ( -13.010 -0.397 0.453) 13.023 6.264 ( -11.972 -1.476 0.487) 12.072 7.860 ( 0.479 0.054 11.444) 11.454 7.867 ( 0.175 -0.500 12.044) 12.056 8.251 ( 8.098 4.745 -0.166) 9.387 8.367 ( 4.789 -4.450 -0.531) 6.559 15.869 ( 1.791 10.652 -2.828) 11.165 16.117 ( -5.113 -9.276 -5.341) 11.863 16.834 ( -0.198 1.344 -1.242) 1.841 16.850 ( 0.445 0.017 -2.544) 2.583 ======================= Grid point 31 (16/40) ======================= q-point: ( 0.43 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 3.551 0.883 -0.701) 3.726 0.660 ( 1.228 -0.436 -1.163) 1.747 0.714 ( 3.565 0.426 1.559) 3.914 0.747 ( -0.202 -1.193 -1.051) 1.602 0.781 ( 0.943 0.580 2.817) 3.027 0.804 ( 0.439 -0.675 3.769) 3.854 0.809 ( -0.028 0.618 1.404) 1.534 0.823 ( -1.342 -0.361 2.617) 2.963 0.867 ( 0.102 1.509 2.369) 2.811 0.901 ( -3.382 0.247 1.526) 3.719 0.950 ( 1.710 -1.033 0.346) 2.027 0.976 ( -1.039 -2.298 -0.066) 2.523 1.260 ( 1.595 1.243 8.459) 8.697 1.284 ( -0.123 0.832 10.580) 10.614 1.318 ( 1.597 -1.562 -0.310) 2.255 1.322 ( 1.732 -1.731 1.718) 2.991 1.379 ( 0.254 -0.764 0.401) 0.899 1.389 ( 0.546 -1.715 1.229) 2.180 1.472 ( -0.659 0.594 1.934) 2.128 1.479 ( -0.804 0.727 -0.817) 1.358 1.517 ( 0.538 2.139 -2.947) 3.681 1.527 ( -0.579 1.399 1.191) 1.927 1.551 ( 0.982 -0.804 -1.350) 1.853 1.563 ( -0.731 -1.553 -0.900) 1.938 1.701 ( 1.901 0.563 0.020) 1.983 1.715 ( 1.118 0.714 1.421) 1.943 1.749 ( 1.304 -0.908 1.019) 1.888 1.755 ( 0.371 0.117 2.873) 2.899 1.792 ( 6.124 0.764 1.039) 6.258 1.836 ( 1.700 -2.611 2.212) 3.821 1.945 ( 2.378 2.286 3.441) 4.767 1.988 ( 1.450 -1.431 2.373) 3.127 2.033 ( -3.819 0.603 0.220) 3.873 2.080 ( -4.647 -2.954 1.148) 5.625 2.376 ( -0.797 8.154 -1.031) 8.257 2.406 ( -3.678 7.377 -1.913) 8.462 2.463 ( 2.749 0.671 0.420) 2.861 2.509 ( -1.895 -0.490 -0.768) 2.103 2.594 ( 0.557 0.910 2.367) 2.597 2.602 ( -0.310 -0.281 3.682) 3.706 2.669 ( 0.792 -2.549 1.785) 3.211 2.683 ( -0.671 -3.319 2.641) 4.295 3.074 ( 1.305 -0.904 -7.391) 7.560 3.094 ( -0.779 -1.883 -7.294) 7.574 3.276 ( 5.438 4.550 2.032) 7.376 3.375 ( -0.877 -1.582 0.945) 2.041 3.446 ( -1.764 -0.829 6.805) 7.078 3.499 ( -3.436 -3.161 5.914) 7.535 5.912 ( -0.376 0.258 13.703) 13.710 5.913 ( -0.502 0.157 13.605) 13.615 6.079 ( -4.327 -0.133 0.555) 4.365 6.090 ( -5.243 -0.985 0.321) 5.345 7.867 ( 0.248 0.112 11.622) 11.625 7.869 ( 0.035 0.001 11.817) 11.817 8.374 ( 4.346 1.372 -0.538) 4.589 8.415 ( 0.156 -1.811 -0.642) 1.928 15.933 ( 4.234 3.623 -2.348) 6.046 16.021 ( -4.746 -3.311 -3.172) 6.599 16.830 ( 0.119 0.809 -0.979) 1.275 16.841 ( -0.892 -0.102 -1.452) 1.707 ======================= Grid point 42 (17/40) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 0.000 0.000 10.404) 10.404 0.458 ( 0.000 0.000 10.236) 10.236 0.776 ( 0.000 0.000 2.054) 2.054 0.779 ( 0.000 0.000 2.688) 2.688 0.790 ( 0.000 0.000 -0.287) 0.287 0.795 ( 0.000 0.000 1.738) 1.738 0.805 ( 0.000 0.000 6.153) 6.153 0.877 ( 0.000 0.000 5.105) 5.105 0.883 ( 0.000 0.000 2.202) 2.202 0.899 ( 0.000 0.000 0.275) 0.275 0.929 ( 0.000 0.000 4.397) 4.397 1.000 ( 0.000 0.000 -1.578) 1.578 1.162 ( 0.000 0.000 0.179) 0.179 1.175 ( 0.000 0.000 -0.178) 0.178 1.201 ( 0.000 0.000 -7.999) 7.999 1.270 ( 0.000 0.000 -3.497) 3.497 1.289 ( 0.000 0.000 -3.671) 3.671 1.346 ( 0.000 0.000 -4.491) 4.491 1.388 ( 0.000 0.000 2.752) 2.752 1.408 ( 0.000 0.000 2.218) 2.218 1.449 ( 0.000 0.000 -0.708) 0.708 1.507 ( 0.000 0.000 0.872) 0.872 1.581 ( 0.000 0.000 11.450) 11.450 1.609 ( 0.000 0.000 -0.131) 0.131 1.666 ( 0.000 0.000 0.105) 0.105 1.687 ( 0.000 0.000 10.723) 10.723 1.776 ( 0.000 0.000 4.899) 4.899 1.788 ( 0.000 0.000 0.141) 0.141 1.834 ( 0.000 0.000 5.414) 5.414 1.906 ( 0.000 0.000 4.464) 4.464 1.981 ( 0.000 0.000 8.616) 8.616 2.085 ( 0.000 0.000 -3.489) 3.489 2.138 ( 0.000 0.000 -2.092) 2.092 2.270 ( 0.000 0.000 1.211) 1.211 2.394 ( 0.000 0.000 -2.246) 2.246 2.403 ( 0.000 0.000 -3.170) 3.170 2.422 ( 0.000 0.000 -1.961) 1.961 2.534 ( 0.000 0.000 5.084) 5.084 2.573 ( 0.000 0.000 1.171) 1.171 2.599 ( 0.000 0.000 -1.350) 1.350 2.817 ( 0.000 0.000 3.411) 3.411 2.827 ( 0.000 0.000 -0.640) 0.640 2.858 ( 0.000 0.000 2.792) 2.792 3.021 ( 0.000 0.000 -5.455) 5.455 3.135 ( 0.000 0.000 3.568) 3.568 3.395 ( 0.000 0.000 0.448) 0.448 3.570 ( 0.000 0.000 5.814) 5.814 3.728 ( 0.000 0.000 2.660) 2.660 6.317 ( 0.000 0.000 22.817) 22.817 6.324 ( 0.000 0.000 21.559) 21.559 6.699 ( 0.000 0.000 2.201) 2.201 6.713 ( 0.000 0.000 -1.311) 1.311 7.831 ( 0.000 0.000 1.166) 1.166 7.977 ( 0.000 0.000 0.830) 0.830 8.149 ( 0.000 0.000 16.263) 16.263 8.490 ( 0.000 0.000 8.072) 8.072 15.527 ( 0.000 0.000 -0.647) 0.647 16.089 ( 0.000 0.000 -6.941) 6.941 16.753 ( 0.000 0.000 0.825) 0.825 16.826 ( 0.000 0.000 0.386) 0.386 ======================= Grid point 43 (18/40) ======================= q-point: ( 0.14 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 4.837 0.000 7.176) 8.654 0.534 ( 6.137 0.000 7.607) 9.774 0.745 ( -2.451 0.000 1.728) 2.999 0.774 ( -0.623 0.000 0.227) 0.663 0.780 ( -0.886 0.000 -0.410) 0.976 0.818 ( 1.491 0.000 2.002) 2.496 0.832 ( 2.234 0.000 6.602) 6.970 0.875 ( 0.892 0.000 4.107) 4.203 0.897 ( 0.523 0.000 1.243) 1.348 0.907 ( 0.898 0.000 3.168) 3.293 0.966 ( 2.954 0.000 2.422) 3.820 1.002 ( 0.265 0.000 -1.116) 1.147 1.174 ( 1.718 0.000 -3.008) 3.464 1.220 ( 5.176 0.000 -0.240) 5.181 1.257 ( 5.108 0.000 -1.592) 5.351 1.279 ( 1.283 0.000 -4.060) 4.258 1.304 ( 1.103 0.000 -4.558) 4.690 1.373 ( 2.420 0.000 -1.874) 3.061 1.414 ( 2.511 0.000 2.267) 3.383 1.454 ( 4.633 0.000 1.619) 4.908 1.456 ( -0.071 0.000 0.045) 0.084 1.504 ( 0.965 0.000 -1.322) 1.637 1.547 ( -2.243 0.000 9.239) 9.507 1.627 ( 0.705 0.000 4.313) 4.370 1.658 ( -2.622 0.000 5.768) 6.336 1.703 ( 1.795 0.000 1.236) 2.180 1.758 ( -0.480 0.000 5.268) 5.290 1.759 ( -1.359 0.000 2.347) 2.713 1.795 ( -3.041 0.000 4.339) 5.299 1.927 ( 1.279 0.000 5.262) 5.415 1.967 ( -0.929 0.000 7.561) 7.617 2.121 ( -1.822 0.000 -1.766) 2.537 2.144 ( 3.511 0.000 -3.170) 4.730 2.256 ( -1.632 0.000 0.173) 1.641 2.336 ( -3.497 0.000 0.106) 3.498 2.372 ( -3.246 0.000 -3.615) 4.858 2.468 ( 2.328 0.000 -2.968) 3.772 2.514 ( -1.247 0.000 5.834) 5.966 2.581 ( 0.683 0.000 0.498) 0.845 2.609 ( 0.600 0.000 -1.359) 1.486 2.767 ( -2.486 0.000 2.277) 3.371 2.804 ( -1.138 0.000 3.259) 3.452 2.939 ( 4.443 0.000 -0.567) 4.479 3.009 ( -1.055 0.000 -5.686) 5.783 3.118 ( -0.961 0.000 2.360) 2.548 3.428 ( 3.226 0.000 2.366) 4.001 3.597 ( 2.163 0.000 5.840) 6.228 3.692 ( -3.386 0.000 3.119) 4.604 6.311 ( -1.398 0.000 21.181) 21.227 6.315 ( -0.436 0.000 22.581) 22.586 6.550 ( -14.054 0.000 -0.364) 14.059 6.559 ( -12.315 0.000 1.821) 12.449 7.957 ( 10.745 0.000 1.102) 10.801 8.059 ( 6.032 0.000 3.691) 7.072 8.152 ( 0.306 0.000 15.820) 15.823 8.449 ( -2.595 0.000 7.935) 8.349 15.573 ( 4.596 0.000 -0.900) 4.683 16.116 ( 0.928 0.000 -9.264) 9.311 16.769 ( 1.614 0.000 -0.044) 1.615 16.820 ( -0.585 0.000 0.397) 0.707 ======================= Grid point 44 (19/40) ======================= q-point: ( 0.29 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 1.624 0.000 2.887) 3.312 0.628 ( 1.976 0.000 1.675) 2.590 0.722 ( 1.196 0.000 1.983) 2.315 0.764 ( -0.358 0.000 0.530) 0.640 0.765 ( -0.531 0.000 -0.837) 0.991 0.824 ( -0.116 0.000 3.547) 3.549 0.869 ( 1.436 0.000 2.934) 3.267 0.901 ( 1.250 0.000 3.281) 3.511 0.910 ( -0.448 0.000 3.765) 3.791 0.927 ( 1.920 0.000 1.688) 2.556 0.991 ( -0.513 0.000 1.400) 1.491 1.005 ( -0.080 0.000 -0.570) 0.576 1.244 ( 4.201 0.000 -2.096) 4.694 1.303 ( 3.087 0.000 -2.913) 4.245 1.318 ( 0.655 0.000 -4.415) 4.463 1.335 ( 3.140 0.000 -1.573) 3.512 1.402 ( 6.656 0.000 3.001) 7.301 1.429 ( 2.154 0.000 0.270) 2.171 1.453 ( 1.861 0.000 0.059) 1.862 1.470 ( 2.741 0.000 0.662) 2.820 1.532 ( 2.676 0.000 7.530) 7.991 1.533 ( -3.195 0.000 2.082) 3.814 1.574 ( 7.016 0.000 0.876) 7.070 1.577 ( 1.634 0.000 5.560) 5.795 1.676 ( 2.294 0.000 1.382) 2.678 1.688 ( -2.747 0.000 5.930) 6.535 1.703 ( -2.028 0.000 1.640) 2.608 1.769 ( 1.221 0.000 5.656) 5.786 1.825 ( 3.810 0.000 1.574) 4.122 1.940 ( -1.771 0.000 5.542) 5.818 1.941 ( 0.191 0.000 4.384) 4.388 2.063 ( -4.347 0.000 -1.396) 4.566 2.156 ( -2.583 0.000 -1.291) 2.887 2.209 ( -2.703 0.000 0.174) 2.708 2.267 ( -4.048 0.000 1.027) 4.177 2.295 ( -4.001 0.000 -4.461) 5.992 2.500 ( 1.048 0.000 -1.968) 2.229 2.504 ( 0.287 0.000 6.366) 6.372 2.597 ( 1.020 0.000 -1.002) 1.430 2.621 ( 0.696 0.000 -1.911) 2.033 2.740 ( -0.483 0.000 3.068) 3.106 2.782 ( -1.084 0.000 3.141) 3.322 2.990 ( -0.578 0.000 -6.064) 6.091 2.997 ( 1.240 0.000 -3.511) 3.724 3.135 ( 3.397 0.000 2.295) 4.099 3.511 ( 5.103 0.000 4.903) 7.077 3.559 ( -6.765 0.000 2.934) 7.374 3.672 ( 1.522 0.000 6.819) 6.987 6.226 ( -10.047 0.000 6.374) 11.898 6.276 ( -7.888 0.000 12.104) 14.448 6.323 ( -4.455 0.000 15.075) 15.720 6.323 ( -6.071 0.000 11.102) 12.653 8.135 ( 1.617 0.000 11.569) 11.682 8.139 ( 2.672 0.000 14.151) 14.401 8.193 ( 8.102 0.000 2.215) 8.400 8.435 ( 0.754 0.000 2.913) 3.009 15.691 ( 7.150 0.000 -1.582) 7.323 16.084 ( -4.071 0.000 -7.890) 8.879 16.801 ( 1.194 0.000 -1.466) 1.891 16.809 ( -0.445 0.000 0.226) 0.499 ======================= Grid point 45 (20/40) ======================= q-point: ( 0.43 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 1.049 0.000 -0.455) 1.143 0.629 ( -0.629 0.000 -1.030) 1.207 0.734 ( -0.074 0.000 -1.748) 1.749 0.745 ( -1.159 0.000 -1.465) 1.868 0.811 ( 4.025 0.000 3.549) 5.366 0.839 ( 1.353 0.000 3.646) 3.890 0.878 ( -0.905 0.000 2.396) 2.561 0.883 ( -1.685 0.000 3.335) 3.737 0.926 ( 0.874 0.000 3.767) 3.867 0.942 ( -0.763 0.000 2.831) 2.932 0.983 ( 0.639 0.000 1.127) 1.296 0.998 ( -0.623 0.000 -0.023) 0.624 1.321 ( 3.418 0.000 1.190) 3.619 1.333 ( 1.508 0.000 -4.836) 5.066 1.343 ( -0.103 0.000 -2.045) 2.047 1.375 ( 2.576 0.000 -2.689) 3.724 1.414 ( -4.669 0.000 2.381) 5.241 1.423 ( -1.801 0.000 0.911) 2.019 1.471 ( 1.500 0.000 0.612) 1.620 1.498 ( -0.191 0.000 -0.689) 0.715 1.525 ( 3.071 0.000 4.368) 5.340 1.580 ( -2.792 0.000 9.594) 9.992 1.632 ( 1.535 0.000 5.566) 5.774 1.634 ( 1.596 0.000 6.611) 6.800 1.713 ( 3.281 0.000 -0.094) 3.283 1.733 ( 2.536 0.000 1.142) 2.782 1.780 ( 9.538 0.000 -0.179) 9.540 1.796 ( 1.777 0.000 5.605) 5.880 1.848 ( -2.143 0.000 5.348) 5.761 1.929 ( -3.513 0.000 1.670) 3.890 1.938 ( 1.807 0.000 0.353) 1.841 1.966 ( -3.286 0.000 -1.087) 3.462 2.099 ( -1.177 0.000 -1.400) 1.828 2.149 ( -4.657 0.000 -1.247) 4.821 2.196 ( -1.047 0.000 2.097) 2.343 2.223 ( -3.127 0.000 -0.597) 3.183 2.513 ( 0.398 0.000 0.758) 0.856 2.514 ( 0.380 0.000 3.875) 3.893 2.618 ( 1.015 0.000 -2.136) 2.365 2.630 ( -0.034 0.000 -2.527) 2.528 2.742 ( 0.625 0.000 3.052) 3.115 2.761 ( -1.132 0.000 2.901) 3.114 2.990 ( 0.458 0.000 -5.901) 5.918 3.001 ( -0.430 0.000 -5.239) 5.257 3.243 ( 7.292 0.000 2.880) 7.840 3.403 ( -8.693 0.000 2.993) 9.194 3.612 ( 4.745 0.000 6.346) 7.924 3.676 ( -1.574 0.000 6.998) 7.173 6.069 ( -3.790 0.000 1.171) 3.966 6.097 ( -6.359 0.000 1.362) 6.503 6.288 ( -0.651 0.000 20.670) 20.680 6.289 ( -0.677 0.000 20.993) 21.003 8.148 ( 0.206 0.000 15.162) 15.164 8.150 ( 0.021 0.000 16.104) 16.104 8.353 ( 6.562 0.000 -0.087) 6.563 8.434 ( -1.793 0.000 0.406) 1.838 15.837 ( 7.565 0.000 -2.765) 8.054 15.976 ( -6.651 0.000 -4.844) 8.228 16.806 ( 0.152 0.000 -0.399) 0.427 16.810 ( -0.089 0.000 -1.282) 1.285 ======================= Grid point 49 (21/40) ======================= q-point: ( 0.00 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 0.000 6.647 7.136) 9.752 0.597 ( 0.000 6.404 5.459) 8.415 0.701 ( 0.000 -4.148 3.908) 5.699 0.713 ( 0.000 -3.679 3.124) 4.827 0.811 ( 0.000 1.358 5.217) 5.391 0.833 ( 0.000 0.066 1.107) 1.109 0.853 ( 0.000 1.611 1.099) 1.950 0.873 ( 0.000 -0.235 3.709) 3.717 0.888 ( 0.000 0.178 2.203) 2.210 0.891 ( 0.000 -0.418 1.183) 1.254 0.979 ( 0.000 4.090 3.914) 5.661 1.019 ( 0.000 0.678 -0.748) 1.010 1.192 ( 0.000 0.252 -7.337) 7.341 1.223 ( 0.000 -2.277 -5.121) 5.604 1.246 ( 0.000 4.836 -0.471) 4.859 1.264 ( 0.000 5.789 0.419) 5.804 1.328 ( 0.000 2.253 -0.927) 2.436 1.364 ( 0.000 3.003 0.163) 3.007 1.386 ( 0.000 0.502 -1.631) 1.707 1.427 ( 0.000 1.835 1.840) 2.599 1.473 ( 0.000 1.302 -0.636) 1.449 1.493 ( 0.000 -0.950 -0.037) 0.951 1.530 ( 0.000 -4.960 -0.166) 4.962 1.580 ( 0.000 0.134 10.608) 10.608 1.619 ( 0.000 -4.335 2.553) 5.031 1.651 ( 0.000 -7.856 6.212) 10.015 1.738 ( 0.000 -0.625 2.555) 2.630 1.751 ( 0.000 -0.975 4.430) 4.536 1.851 ( 0.000 0.955 5.877) 5.954 1.874 ( 0.000 -1.256 6.494) 6.615 1.970 ( 0.000 -0.624 3.841) 3.891 2.016 ( 0.000 -4.094 -0.774) 4.166 2.174 ( 0.000 1.537 -1.789) 2.359 2.201 ( 0.000 -2.023 -1.510) 2.524 2.368 ( 0.000 0.916 4.564) 4.655 2.402 ( 0.000 -1.542 3.649) 3.961 2.498 ( 0.000 3.054 -3.897) 4.951 2.534 ( 0.000 -0.138 -0.714) 0.727 2.593 ( 0.000 0.660 -1.979) 2.086 2.600 ( 0.000 -0.091 -2.239) 2.241 2.753 ( 0.000 -0.440 3.472) 3.499 2.795 ( 0.000 -3.284 2.845) 4.345 2.947 ( 0.000 5.147 0.224) 5.152 3.034 ( 0.000 -1.599 -2.060) 2.608 3.162 ( 0.000 3.077 1.456) 3.404 3.273 ( 0.000 -6.351 1.401) 6.504 3.661 ( 0.000 6.257 4.267) 7.574 3.764 ( 0.000 -0.873 1.602) 1.824 6.325 ( 0.000 0.481 22.519) 22.524 6.330 ( 0.000 0.181 21.764) 21.765 6.690 ( 0.000 -0.189 1.347) 1.360 6.701 ( 0.000 -0.834 -0.520) 0.983 7.875 ( 0.000 3.042 1.638) 3.455 7.944 ( 0.000 -2.502 1.964) 3.181 8.212 ( 0.000 5.038 14.529) 15.378 8.368 ( 0.000 -7.787 12.079) 14.371 15.759 ( 0.000 14.110 -8.377) 16.409 16.012 ( 0.000 -6.889 -8.663) 11.068 16.766 ( 0.000 1.184 0.929) 1.505 16.803 ( 0.000 -1.706 0.612) 1.813 ======================= Grid point 50 (22/40) ======================= q-point: ( 0.14 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 1.271 4.893 6.412) 8.165 0.632 ( 1.947 3.636 3.841) 5.636 0.683 ( -1.162 -3.473 3.830) 5.300 0.725 ( 0.703 -3.252 1.938) 3.850 0.809 ( -0.824 1.250 2.109) 2.587 0.826 ( 0.468 -0.275 2.813) 2.865 0.866 ( 0.846 1.936 2.513) 3.283 0.894 ( 0.939 0.157 1.665) 1.918 0.897 ( 1.674 -0.136 3.349) 3.747 0.902 ( 0.779 0.114 1.900) 2.056 0.976 ( 0.086 2.136 2.347) 3.175 1.016 ( -0.583 -0.055 -0.151) 0.605 1.172 ( -0.249 1.401 -4.037) 4.281 1.226 ( 0.381 -2.708 -4.689) 5.428 1.266 ( 2.980 2.435 -1.552) 4.150 1.321 ( 2.652 0.189 0.589) 2.723 1.362 ( 2.293 1.870 -3.311) 4.441 1.399 ( 3.382 4.327 2.531) 6.047 1.414 ( 2.112 -0.360 -1.117) 2.416 1.436 ( 1.316 1.053 0.490) 1.755 1.477 ( 1.643 0.863 -1.472) 2.369 1.514 ( 2.017 0.110 0.067) 2.021 1.548 ( 0.030 -2.236 5.646) 6.073 1.559 ( 0.397 0.292 7.678) 7.694 1.624 ( 0.118 -2.006 4.125) 4.588 1.678 ( 2.180 -6.819 0.268) 7.164 1.719 ( -0.697 0.923 3.562) 3.745 1.750 ( -0.027 -1.497 3.836) 4.118 1.822 ( -2.329 2.192 6.966) 7.665 1.870 ( -0.612 -1.853 6.316) 6.611 2.001 ( 2.416 -0.739 4.227) 4.925 2.016 ( -0.269 -2.683 0.256) 2.708 2.149 ( -1.803 0.761 -1.002) 2.199 2.205 ( -0.381 -3.041 -0.563) 3.116 2.394 ( 2.147 2.146 2.459) 3.907 2.413 ( 0.832 0.324 2.220) 2.392 2.496 ( -0.347 2.342 -4.181) 4.805 2.518 ( -1.598 0.621 0.423) 1.766 2.582 ( -0.777 0.064 -1.805) 1.967 2.600 ( -0.059 -0.883 -2.248) 2.416 2.743 ( -0.660 0.314 3.595) 3.668 2.789 ( -0.508 -2.754 3.158) 4.222 2.949 ( -0.065 3.316 -1.699) 3.726 3.023 ( -1.118 -1.810 -2.726) 3.458 3.172 ( 1.390 4.631 1.558) 5.080 3.304 ( 3.102 -6.645 2.617) 7.786 3.666 ( 0.244 4.101 4.772) 6.297 3.727 ( -3.549 0.038 2.541) 4.365 6.314 ( -1.195 0.326 21.789) 21.825 6.319 ( -1.044 0.040 21.989) 22.013 6.540 ( -13.596 -0.511 0.529) 13.616 6.543 ( -13.037 -0.740 1.359) 13.129 7.984 ( 8.979 1.904 2.960) 9.644 8.030 ( 6.552 -1.861 4.923) 8.404 8.219 ( 0.936 5.036 12.522) 13.529 8.359 ( -0.256 -6.232 9.910) 11.710 15.761 ( 0.864 12.452 -5.810) 13.768 16.017 ( -0.168 -8.175 -8.621) 11.882 16.784 ( 1.552 1.135 -0.168) 1.931 16.811 ( 0.469 -0.879 -0.091) 1.001 ======================= Grid point 51 (23/40) ======================= q-point: ( 0.29 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 1.933 1.576 2.937) 3.853 0.644 ( -0.321 -0.503 0.765) 0.970 0.693 ( 1.971 -0.183 2.573) 3.246 0.728 ( -0.372 -1.858 -0.767) 2.045 0.806 ( 0.859 1.770 2.361) 3.074 0.845 ( 1.332 -1.257 2.856) 3.392 0.862 ( -0.700 2.163 2.821) 3.623 0.899 ( -0.460 -0.746 2.668) 2.808 0.921 ( 0.597 1.194 3.364) 3.619 0.937 ( 2.139 0.458 1.994) 2.960 0.980 ( -0.950 -0.555 1.319) 1.717 0.993 ( -0.812 -1.130 0.202) 1.406 1.211 ( 3.872 -0.669 -1.951) 4.387 1.246 ( 1.917 -3.148 -2.047) 4.216 1.337 ( 3.312 1.015 -1.541) 3.791 1.357 ( 1.401 0.614 -2.390) 2.838 1.406 ( 2.230 -1.214 0.106) 2.542 1.415 ( -0.019 -1.098 -1.927) 2.218 1.459 ( 2.076 0.375 1.068) 2.365 1.474 ( 1.851 -0.684 -0.341) 2.003 1.510 ( -0.154 0.840 6.118) 6.177 1.524 ( -0.766 0.085 7.113) 7.155 1.607 ( 7.906 2.793 -0.154) 8.386 1.626 ( 2.608 0.864 3.040) 4.098 1.642 ( 2.452 -0.386 0.630) 2.561 1.676 ( -0.232 1.269 3.845) 4.055 1.751 ( 0.254 -1.282 3.315) 3.563 1.761 ( 2.230 -3.187 2.844) 4.818 1.792 ( 0.781 1.516 4.645) 4.948 1.856 ( -0.615 -2.022 5.731) 6.108 2.006 ( -0.437 0.482 1.569) 1.699 2.041 ( 1.402 -0.181 4.916) 5.115 2.104 ( -3.113 1.568 -0.535) 3.527 2.179 ( -2.482 -3.230 0.616) 4.120 2.401 ( -1.815 6.602 -1.076) 6.931 2.424 ( -1.291 5.411 -0.924) 5.639 2.474 ( -0.452 -1.143 0.721) 1.425 2.504 ( 0.236 -0.129 0.581) 0.640 2.568 ( -0.513 -1.960 -2.505) 3.221 2.597 ( -0.363 -2.306 -2.408) 3.354 2.739 ( 0.329 0.899 3.584) 3.710 2.780 ( -0.288 -1.576 3.684) 4.017 2.939 ( -0.779 0.724 -5.007) 5.119 2.995 ( -1.634 -2.345 -4.454) 5.292 3.226 ( 4.131 6.090 2.560) 7.792 3.380 ( 4.047 -6.793 3.768) 8.759 3.637 ( -4.681 2.357 4.365) 6.821 3.665 ( -1.101 -0.557 6.057) 6.182 6.236 ( -9.869 1.074 5.943) 11.570 6.276 ( -11.872 -1.657 1.802) 12.122 6.297 ( -1.676 0.451 21.652) 21.721 6.320 ( -4.498 -0.856 15.939) 16.584 8.121 ( 2.990 -0.143 12.011) 12.378 8.130 ( 3.785 -0.675 12.395) 12.977 8.266 ( 4.536 4.854 3.493) 7.506 8.380 ( 2.105 -4.261 3.150) 5.702 15.803 ( 3.265 8.154 -3.583) 9.486 15.995 ( -1.992 -6.996 -6.414) 9.699 16.808 ( 0.693 0.499 -1.356) 1.602 16.814 ( -0.107 0.150 -0.663) 0.689 ======================= Grid point 52 (24/40) ======================= q-point: ( 0.43 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 1.162 1.254 -0.147) 1.716 0.642 ( -0.078 0.643 -0.638) 0.909 0.716 ( 0.099 -1.378 -0.951) 1.677 0.718 ( -0.321 -1.091 -1.715) 2.058 0.840 ( 2.209 1.679 2.817) 3.954 0.855 ( 0.454 1.256 3.257) 3.520 0.872 ( 0.449 -0.734 3.015) 3.135 0.880 ( -1.248 -0.469 3.051) 3.330 0.924 ( 0.016 0.212 3.231) 3.238 0.942 ( -1.806 -0.635 2.343) 3.026 0.970 ( 1.257 -0.107 1.595) 2.034 0.987 ( -0.546 -0.946 1.057) 1.520 1.285 ( 2.893 -1.229 -0.286) 3.156 1.293 ( 1.977 -1.820 -1.315) 2.992 1.368 ( 0.738 0.787 -1.810) 2.107 1.379 ( 0.900 -0.123 -2.263) 2.438 1.408 ( -1.649 0.160 -0.631) 1.773 1.416 ( -0.972 -0.358 -1.327) 1.684 1.485 ( 1.037 0.642 0.823) 1.471 1.494 ( 0.482 -0.252 0.666) 0.860 1.544 ( 3.052 0.727 4.979) 5.885 1.563 ( 3.924 -1.455 7.120) 8.259 1.613 ( -2.922 0.297 4.750) 5.584 1.623 ( -1.772 -1.094 5.463) 5.847 1.712 ( 2.264 2.125 2.880) 4.235 1.738 ( 0.697 1.674 1.414) 2.299 1.793 ( 1.504 -3.597 3.763) 5.418 1.803 ( 5.487 0.202 0.929) 5.569 1.819 ( 0.982 -1.345 2.827) 3.281 1.868 ( 1.729 -2.348 1.476) 3.268 2.005 ( 0.019 2.320 1.923) 3.013 2.032 ( -3.540 2.432 -0.486) 4.322 2.058 ( 0.831 1.431 4.424) 4.724 2.106 ( -4.336 -1.060 1.366) 4.668 2.359 ( -1.423 9.037 -0.941) 9.197 2.370 ( -2.497 8.000 -1.434) 8.503 2.487 ( 0.892 -1.999 1.487) 2.646 2.502 ( -0.536 -1.722 1.267) 2.204 2.571 ( 0.736 -3.335 -2.914) 4.489 2.586 ( -0.697 -3.511 -2.878) 4.593 2.755 ( 1.137 1.175 3.401) 3.773 2.774 ( -0.630 0.299 3.820) 3.883 2.934 ( 0.588 -1.943 -6.626) 6.930 2.961 ( -1.826 -2.989 -5.985) 6.934 3.323 ( 5.485 5.244 3.168) 8.223 3.412 ( -2.266 -0.875 3.040) 3.891 3.582 ( 0.697 -0.688 6.834) 6.904 3.629 ( -2.667 -3.328 6.879) 8.093 6.079 ( -4.104 0.773 0.835) 4.259 6.095 ( -5.572 -0.355 0.692) 5.626 6.279 ( -0.433 -0.283 21.713) 21.720 6.283 ( -0.841 -0.452 21.380) 21.401 8.151 ( 0.773 0.467 15.773) 15.799 8.158 ( 0.110 0.132 16.348) 16.349 8.363 ( 4.129 1.145 -0.512) 4.315 8.406 ( -0.197 -2.058 -0.013) 2.067 15.875 ( 3.872 2.894 -3.280) 5.842 15.945 ( -3.143 -2.517 -4.281) 5.877 16.810 ( -0.039 0.256 -0.867) 0.905 16.812 ( -0.181 0.081 -1.231) 1.247 ======================= Grid point 63 (25/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 0.000 0.000 6.511) 6.511 0.634 ( 0.000 0.000 7.590) 7.590 0.768 ( 0.000 0.000 -1.475) 1.475 0.778 ( 0.000 0.000 -0.600) 0.600 0.831 ( 0.000 0.000 3.812) 3.812 0.832 ( 0.000 0.000 1.817) 1.817 0.906 ( 0.000 0.000 3.777) 3.777 0.917 ( 0.000 0.000 1.910) 1.910 0.932 ( 0.000 0.000 2.672) 2.672 0.965 ( 0.000 0.000 -0.969) 0.969 0.993 ( 0.000 0.000 5.102) 5.102 1.013 ( 0.000 0.000 2.566) 2.566 1.063 ( 0.000 0.000 -5.464) 5.464 1.145 ( 0.000 0.000 -2.346) 2.346 1.149 ( 0.000 0.000 -2.542) 2.542 1.209 ( 0.000 0.000 -2.395) 2.395 1.234 ( 0.000 0.000 -1.980) 1.980 1.264 ( 0.000 0.000 -3.520) 3.520 1.433 ( 0.000 0.000 2.371) 2.371 1.440 ( 0.000 0.000 -0.211) 0.211 1.457 ( 0.000 0.000 2.288) 2.288 1.487 ( 0.000 0.000 -1.796) 1.796 1.609 ( 0.000 0.000 0.191) 0.191 1.675 ( 0.000 0.000 0.915) 0.915 1.774 ( 0.000 0.000 -1.260) 1.260 1.782 ( 0.000 0.000 7.485) 7.485 1.866 ( 0.000 0.000 4.210) 4.210 1.884 ( 0.000 0.000 7.736) 7.736 1.924 ( 0.000 0.000 3.759) 3.759 1.979 ( 0.000 0.000 3.088) 3.088 2.024 ( 0.000 0.000 -2.433) 2.433 2.092 ( 0.000 0.000 -2.637) 2.637 2.140 ( 0.000 0.000 7.151) 7.151 2.217 ( 0.000 0.000 -4.824) 4.824 2.343 ( 0.000 0.000 -2.712) 2.712 2.383 ( 0.000 0.000 -1.809) 1.809 2.447 ( 0.000 0.000 5.587) 5.587 2.549 ( 0.000 0.000 -2.337) 2.337 2.561 ( 0.000 0.000 -2.361) 2.361 2.648 ( 0.000 0.000 6.184) 6.184 2.814 ( 0.000 0.000 -0.697) 0.697 2.864 ( 0.000 0.000 -1.153) 1.153 2.874 ( 0.000 0.000 1.768) 1.768 2.920 ( 0.000 0.000 -4.738) 4.738 3.221 ( 0.000 0.000 4.167) 4.167 3.397 ( 0.000 0.000 -0.229) 0.229 3.674 ( 0.000 0.000 4.553) 4.553 3.794 ( 0.000 0.000 3.549) 3.549 6.695 ( 0.000 0.000 -0.535) 0.535 6.738 ( 0.000 0.000 19.028) 19.028 6.741 ( 0.000 0.000 1.931) 1.931 6.754 ( 0.000 0.000 19.947) 19.947 7.853 ( 0.000 0.000 1.029) 1.029 7.995 ( 0.000 0.000 0.924) 0.924 8.444 ( 0.000 0.000 12.921) 12.921 8.646 ( 0.000 0.000 7.159) 7.159 15.513 ( 0.000 0.000 -0.652) 0.652 15.966 ( 0.000 0.000 -5.306) 5.306 16.769 ( 0.000 0.000 0.748) 0.748 16.841 ( 0.000 0.000 0.987) 0.987 ======================= Grid point 64 (26/40) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.151 0.000 4.431) 4.433 0.651 ( 1.348 0.000 3.901) 4.127 0.744 ( -2.034 0.000 -1.150) 2.337 0.770 ( -0.853 0.000 -0.364) 0.927 0.829 ( -0.018 0.000 4.852) 4.852 0.852 ( 1.973 0.000 1.993) 2.804 0.918 ( 0.796 0.000 2.973) 3.078 0.937 ( 0.760 0.000 2.601) 2.710 0.938 ( 0.937 0.000 2.663) 2.824 0.982 ( 1.127 0.000 -0.868) 1.423 0.996 ( 0.236 0.000 5.014) 5.019 1.011 ( 0.285 0.000 1.176) 1.210 1.091 ( 3.710 0.000 -3.677) 5.224 1.179 ( 2.422 0.000 -3.657) 4.386 1.214 ( 3.003 0.000 -2.422) 3.858 1.227 ( 6.257 0.000 -2.219) 6.639 1.255 ( 3.497 0.000 -1.208) 3.700 1.334 ( 5.230 0.000 -1.915) 5.569 1.449 ( 1.417 0.000 1.827) 2.312 1.450 ( -1.923 0.000 -1.001) 2.168 1.475 ( 2.718 0.000 -0.504) 2.765 1.492 ( 3.595 0.000 2.107) 4.167 1.639 ( 2.035 0.000 -0.023) 2.035 1.645 ( -3.366 0.000 1.388) 3.641 1.762 ( 0.931 0.000 -0.498) 1.056 1.788 ( -5.220 0.000 4.501) 6.893 1.794 ( 0.482 0.000 5.618) 5.639 1.893 ( 0.512 0.000 6.990) 7.009 1.897 ( -2.526 0.000 4.615) 5.261 2.001 ( -0.068 0.000 1.884) 1.885 2.079 ( 3.937 0.000 -0.312) 3.950 2.090 ( -0.358 0.000 -0.983) 1.046 2.120 ( -1.876 0.000 4.725) 5.084 2.214 ( 0.079 0.000 -3.207) 3.208 2.306 ( -3.847 0.000 -2.705) 4.703 2.349 ( -3.071 0.000 -0.727) 3.156 2.465 ( 1.467 0.000 3.405) 3.707 2.549 ( -0.085 0.000 -2.506) 2.508 2.551 ( -0.560 0.000 -2.090) 2.163 2.650 ( -0.031 0.000 5.450) 5.450 2.779 ( -1.726 0.000 -0.372) 1.765 2.854 ( -1.764 0.000 1.111) 2.085 2.907 ( -1.157 0.000 -4.479) 4.627 2.912 ( 2.712 0.000 -1.719) 3.211 3.181 ( -2.077 0.000 2.891) 3.559 3.471 ( 6.055 0.000 1.945) 6.360 3.699 ( 0.946 0.000 4.319) 4.422 3.769 ( -1.462 0.000 4.109) 4.361 6.534 ( -13.988 0.000 0.177) 13.989 6.595 ( -13.004 0.000 1.711) 13.116 6.732 ( -0.861 0.000 18.598) 18.618 6.747 ( -0.757 0.000 19.724) 19.739 7.975 ( 10.498 0.000 0.757) 10.525 8.102 ( 9.044 0.000 1.333) 9.142 8.445 ( 0.072 0.000 12.980) 12.981 8.616 ( -2.655 0.000 7.938) 8.370 15.555 ( 4.133 0.000 -0.861) 4.221 15.970 ( 0.076 0.000 -5.715) 5.715 16.774 ( 0.487 0.000 0.367) 0.609 16.834 ( -0.683 0.000 0.925) 1.149 ======================= Grid point 65 (27/40) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -1.439 0.000 1.142) 1.837 0.647 ( -1.507 0.000 0.539) 1.601 0.712 ( -1.057 0.000 -1.159) 1.569 0.744 ( -1.717 0.000 -1.003) 1.988 0.842 ( 1.510 0.000 5.024) 5.246 0.889 ( 1.192 0.000 3.322) 3.529 0.923 ( 0.315 0.000 2.431) 2.452 0.953 ( 0.406 0.000 2.354) 2.389 0.963 ( 1.611 0.000 1.813) 2.425 0.995 ( -0.250 0.000 3.877) 3.885 0.997 ( 0.552 0.000 0.134) 0.568 1.014 ( -0.064 0.000 0.713) 0.715 1.180 ( 4.278 0.000 -3.702) 5.658 1.246 ( 4.461 0.000 -2.456) 5.092 1.280 ( 2.417 0.000 -0.061) 2.418 1.290 ( 2.655 0.000 -2.768) 3.835 1.390 ( 0.151 0.000 -2.741) 2.745 1.441 ( 8.282 0.000 -0.799) 8.320 1.470 ( 5.263 0.000 0.312) 5.273 1.480 ( 1.866 0.000 2.380) 3.024 1.550 ( 2.134 0.000 1.564) 2.646 1.572 ( 3.128 0.000 0.410) 3.154 1.604 ( 3.414 0.000 0.412) 3.439 1.642 ( -0.363 0.000 0.281) 0.459 1.739 ( 0.954 0.000 4.193) 4.300 1.767 ( -2.019 0.000 3.708) 4.222 1.814 ( 0.863 0.000 2.783) 2.914 1.861 ( 0.739 0.000 3.919) 3.988 1.905 ( 0.586 0.000 6.671) 6.697 1.972 ( -1.857 0.000 -1.014) 2.116 2.042 ( -4.970 0.000 3.549) 6.107 2.047 ( -4.316 0.000 -0.166) 4.319 2.147 ( 0.102 0.000 1.332) 1.336 2.221 ( -2.619 0.000 -2.693) 3.756 2.222 ( -0.895 0.000 1.090) 1.410 2.274 ( -3.643 0.000 -0.493) 3.676 2.500 ( 2.152 0.000 1.966) 2.915 2.548 ( 0.185 0.000 -2.879) 2.885 2.551 ( 0.426 0.000 -2.249) 2.289 2.639 ( -1.241 0.000 4.361) 4.534 2.759 ( -0.506 0.000 -0.531) 0.734 2.814 ( -2.204 0.000 -0.432) 2.246 2.889 ( -0.292 0.000 -3.835) 3.846 2.935 ( -0.320 0.000 -2.605) 2.625 3.193 ( 3.650 0.000 2.765) 4.579 3.600 ( 6.934 0.000 3.964) 7.987 3.627 ( -6.881 0.000 3.466) 7.705 3.796 ( 2.160 0.000 5.476) 5.886 6.252 ( -13.045 0.000 0.320) 13.049 6.320 ( -13.650 0.000 1.156) 13.699 6.711 ( -1.071 0.000 18.805) 18.836 6.726 ( -1.317 0.000 19.386) 19.431 8.188 ( 10.316 0.000 0.288) 10.320 8.270 ( 7.043 0.000 2.881) 7.610 8.447 ( 0.154 0.000 13.217) 13.218 8.561 ( -2.685 0.000 8.472) 8.887 15.661 ( 6.320 0.000 -1.411) 6.476 15.953 ( -2.011 0.000 -5.245) 5.617 16.785 ( 0.547 0.000 -0.339) 0.643 16.818 ( -0.882 0.000 0.642) 1.091 ======================= Grid point 66 (28/40) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -0.382 0.000 0.029) 0.383 0.617 ( -1.115 0.000 -0.190) 1.131 0.701 ( -0.032 0.000 -1.517) 1.517 0.713 ( -1.251 0.000 -1.535) 1.980 0.879 ( 1.909 0.000 3.147) 3.681 0.899 ( 0.007 0.000 2.299) 2.299 0.933 ( 0.376 0.000 3.190) 3.212 0.945 ( -0.907 0.000 2.811) 2.953 0.988 ( 0.817 0.000 1.782) 1.960 0.994 ( 0.034 0.000 2.559) 2.559 1.006 ( 0.302 0.000 1.272) 1.308 1.010 ( -0.233 0.000 1.498) 1.516 1.241 ( 2.191 0.000 -4.243) 4.776 1.279 ( -1.784 0.000 -3.749) 4.151 1.341 ( 4.103 0.000 -0.954) 4.212 1.344 ( 3.772 0.000 0.594) 3.818 1.423 ( 1.783 0.000 -1.468) 2.309 1.451 ( -3.169 0.000 1.903) 3.697 1.480 ( -0.543 0.000 -0.742) 0.919 1.490 ( -3.932 0.000 2.220) 4.515 1.575 ( 5.018 0.000 2.014) 5.407 1.659 ( -2.412 0.000 2.325) 3.350 1.716 ( 3.975 0.000 0.119) 3.976 1.721 ( 3.158 0.000 0.557) 3.207 1.767 ( 8.811 0.000 -0.916) 8.859 1.772 ( 1.836 0.000 3.800) 4.220 1.809 ( -1.154 0.000 6.769) 6.867 1.905 ( -1.448 0.000 1.075) 1.803 1.920 ( 4.361 0.000 0.696) 4.416 1.937 ( -4.602 0.000 1.602) 4.873 1.951 ( -3.375 0.000 1.129) 3.559 1.965 ( 0.184 0.000 2.389) 2.396 2.082 ( -3.512 0.000 0.913) 3.629 2.118 ( -6.958 0.000 -1.817) 7.191 2.234 ( 1.551 0.000 1.739) 2.330 2.255 ( -0.468 0.000 3.469) 3.501 2.545 ( 2.126 0.000 1.264) 2.473 2.559 ( 0.133 0.000 -2.580) 2.584 2.559 ( 1.122 0.000 -2.219) 2.487 2.602 ( -2.407 0.000 2.950) 3.807 2.757 ( 0.357 0.000 -1.063) 1.122 2.775 ( -1.606 0.000 -1.317) 2.077 2.897 ( 0.892 0.000 -3.508) 3.620 2.917 ( -1.146 0.000 -3.239) 3.435 3.308 ( 7.636 0.000 3.153) 8.261 3.471 ( -8.718 0.000 3.426) 9.367 3.727 ( 5.661 0.000 5.080) 7.606 3.803 ( -1.825 0.000 5.562) 5.854 6.081 ( -3.788 0.000 0.441) 3.813 6.113 ( -6.801 0.000 0.682) 6.835 6.697 ( -0.270 0.000 18.972) 18.974 6.703 ( -0.872 0.000 19.160) 19.180 8.342 ( 4.673 0.000 0.475) 4.697 8.359 ( 2.157 0.000 3.937) 4.489 8.459 ( 1.543 0.000 12.787) 12.880 8.510 ( -2.892 0.000 8.749) 9.215 15.785 ( 6.172 0.000 -2.302) 6.587 15.890 ( -4.465 0.000 -3.687) 5.791 16.794 ( 0.409 0.000 -0.448) 0.607 16.803 ( -0.617 0.000 0.076) 0.622 ======================= Grid point 70 (29/40) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.000 2.267 2.829) 3.625 0.684 ( 0.000 2.368 4.440) 5.032 0.749 ( 0.000 -0.841 0.790) 1.154 0.760 ( 0.000 -1.053 1.525) 1.853 0.857 ( 0.000 1.554 1.451) 2.126 0.882 ( 0.000 0.620 3.360) 3.417 0.899 ( 0.000 0.182 3.259) 3.264 0.913 ( 0.000 -0.479 2.366) 2.414 0.949 ( 0.000 1.576 3.727) 4.047 0.979 ( 0.000 -0.679 5.167) 5.211 0.998 ( 0.000 1.449 -0.739) 1.626 1.025 ( 0.000 -0.497 0.049) 0.500 1.072 ( 0.000 2.284 -3.924) 4.540 1.142 ( 0.000 -3.202 -2.942) 4.349 1.218 ( 0.000 5.450 -2.432) 5.968 1.269 ( 0.000 4.762 -0.404) 4.780 1.296 ( 0.000 7.911 -3.885) 8.813 1.300 ( 0.000 2.986 -1.599) 3.388 1.395 ( 0.000 -2.869 -0.097) 2.871 1.462 ( 0.000 0.933 0.474) 1.047 1.469 ( 0.000 0.540 1.327) 1.433 1.472 ( 0.000 0.029 -0.650) 0.651 1.540 ( 0.000 -4.368 0.576) 4.406 1.612 ( 0.000 -9.324 -0.673) 9.348 1.737 ( 0.000 -0.343 1.571) 1.608 1.757 ( 0.000 -1.686 5.763) 6.004 1.857 ( 0.000 0.244 6.013) 6.018 1.872 ( 0.000 -0.863 7.685) 7.733 1.946 ( 0.000 1.249 3.620) 3.829 1.972 ( 0.000 -0.862 3.477) 3.583 1.991 ( 0.000 -2.167 -1.114) 2.436 2.016 ( 0.000 -5.584 1.014) 5.675 2.136 ( 0.000 2.875 -1.893) 3.443 2.184 ( 0.000 -1.419 0.616) 1.547 2.397 ( 0.000 1.063 -2.495) 2.712 2.403 ( 0.000 1.522 -3.963) 4.246 2.484 ( 0.000 2.602 4.070) 4.831 2.531 ( 0.000 -1.472 -2.158) 2.612 2.558 ( 0.000 0.629 -0.862) 1.067 2.610 ( 0.000 -2.754 5.207) 5.890 2.787 ( 0.000 -0.374 0.167) 0.409 2.807 ( 0.000 -2.051 -0.971) 2.269 2.952 ( 0.000 3.766 -0.024) 3.766 2.983 ( 0.000 1.721 -2.742) 3.237 3.220 ( 0.000 0.851 3.328) 3.436 3.301 ( 0.000 -5.650 1.302) 5.798 3.744 ( 0.000 4.590 3.834) 5.981 3.813 ( 0.000 -0.417 2.875) 2.905 6.697 ( 0.000 0.305 0.055) 0.310 6.716 ( 0.000 -1.290 2.087) 2.454 6.749 ( 0.000 0.438 18.357) 18.362 6.755 ( 0.000 -0.043 19.629) 19.629 7.900 ( 0.000 3.280 1.067) 3.449 7.970 ( 0.000 -2.189 1.022) 2.416 8.483 ( 0.000 3.281 11.964) 12.405 8.583 ( 0.000 -4.507 9.251) 10.290 15.649 ( 0.000 9.816 -3.549) 10.438 15.872 ( 0.000 -7.677 -5.493) 9.440 16.785 ( 0.000 1.329 0.969) 1.645 16.821 ( 0.000 -1.490 1.082) 1.842 ======================= Grid point 71 (30/40) ======================= q-point: ( 0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -0.895 1.900 3.333) 3.940 0.684 ( -0.892 0.803 1.688) 2.071 0.732 ( -1.396 -0.425 0.546) 1.558 0.748 ( -1.267 -1.299 1.020) 2.082 0.861 ( 0.161 1.202 3.192) 3.414 0.874 ( 0.285 0.771 2.635) 2.760 0.918 ( 1.269 0.451 2.791) 3.099 0.934 ( 1.627 -0.475 2.717) 3.202 0.958 ( 0.790 1.490 3.458) 3.847 0.981 ( 0.096 -0.565 3.874) 3.916 1.000 ( -0.098 1.109 0.408) 1.185 1.020 ( -0.749 -0.053 0.637) 0.985 1.085 ( 2.486 1.281 -3.805) 4.722 1.151 ( 1.657 -3.077 -2.790) 4.472 1.230 ( 2.077 4.639 -2.905) 5.854 1.294 ( 1.217 2.347 -2.209) 3.445 1.330 ( 3.603 -0.519 -1.033) 3.784 1.369 ( 2.653 0.934 -2.608) 3.836 1.428 ( 5.248 3.604 0.220) 6.370 1.451 ( -0.328 0.549 0.555) 0.847 1.466 ( 1.406 -0.547 1.345) 2.021 1.509 ( 2.634 1.716 -0.006) 3.144 1.581 ( 2.873 -3.806 0.126) 4.771 1.637 ( 2.417 -6.789 0.322) 7.214 1.692 ( -3.613 0.308 1.130) 3.798 1.732 ( -2.366 -2.057 3.841) 4.958 1.828 ( -1.022 1.115 5.824) 6.017 1.863 ( -0.818 -1.792 5.895) 6.216 1.943 ( -0.646 2.349 5.259) 5.796 1.952 ( -0.714 -0.154 1.576) 1.737 2.035 ( 2.203 -2.203 2.763) 4.164 2.061 ( 2.925 -4.468 1.294) 5.494 2.141 ( 0.274 2.433 0.662) 2.536 2.183 ( 0.080 -1.163 -0.524) 1.278 2.374 ( -1.525 3.180 -2.922) 4.580 2.404 ( -0.597 1.618 -4.616) 4.927 2.486 ( 0.299 1.861 3.491) 3.967 2.525 ( -0.524 -1.637 -2.468) 3.007 2.554 ( -0.514 0.739 -0.533) 1.046 2.607 ( -0.363 -2.929 4.928) 5.745 2.774 ( -0.910 0.328 -0.090) 0.971 2.808 ( -0.155 -2.663 -0.901) 2.815 2.917 ( -2.834 3.398 -1.622) 4.713 2.973 ( -1.572 -0.269 -2.149) 2.676 3.223 ( 1.441 4.123 2.783) 5.179 3.359 ( 4.791 -6.759 2.657) 8.700 3.755 ( 0.677 2.964 3.998) 5.023 3.790 ( -2.023 0.398 3.430) 4.002 6.539 ( -13.673 0.632 0.595) 13.701 6.568 ( -13.085 -1.706 1.447) 13.274 6.739 ( -1.042 0.466 18.801) 18.835 6.746 ( -0.913 -0.117 19.394) 19.416 8.016 ( 9.972 2.930 0.962) 10.438 8.079 ( 9.261 -2.001 1.282) 9.561 8.479 ( -0.390 2.856 12.002) 12.343 8.564 ( -1.699 -3.764 9.563) 10.416 15.675 ( 2.545 8.766 -3.160) 9.659 15.880 ( 0.595 -7.286 -5.336) 9.050 16.789 ( 0.317 1.186 0.508) 1.328 16.819 ( -0.259 -1.164 0.767) 1.418 ======================= Grid point 72 (31/40) ======================= q-point: ( 0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -1.012 1.087 1.353) 2.009 0.656 ( -1.516 0.388 0.437) 1.624 0.705 ( -1.344 -0.351 -0.842) 1.624 0.718 ( -1.595 -1.522 -0.112) 2.207 0.869 ( 1.069 1.629 3.664) 4.150 0.898 ( 1.507 -0.218 2.668) 3.071 0.923 ( -0.427 0.882 3.090) 3.241 0.952 ( -0.229 -0.578 2.548) 2.623 0.971 ( 0.939 0.944 1.595) 2.078 0.996 ( 0.639 -0.398 3.088) 3.178 0.999 ( -0.758 -0.081 1.005) 1.262 1.005 ( 0.493 -0.156 1.072) 1.190 1.170 ( 5.273 0.111 -2.141) 5.692 1.210 ( 3.786 -2.673 -1.598) 4.902 1.275 ( 2.252 1.994 -2.727) 4.060 1.324 ( 0.565 0.094 -1.642) 1.739 1.368 ( 2.448 -0.663 -2.371) 3.472 1.424 ( 3.633 -4.980 -0.548) 6.188 1.472 ( 1.519 0.479 1.261) 2.031 1.487 ( 0.765 -0.410 2.165) 2.333 1.544 ( 1.349 1.932 -0.364) 2.384 1.581 ( 0.257 1.579 0.492) 1.674 1.608 ( 6.874 2.314 -0.427) 7.266 1.643 ( 0.243 0.823 -0.043) 0.859 1.703 ( 2.091 -2.270 2.324) 3.863 1.733 ( 4.764 -5.486 0.762) 7.306 1.821 ( -0.472 0.766 3.577) 3.689 1.843 ( -1.197 -1.136 4.824) 5.098 1.922 ( -0.861 1.922 6.662) 6.987 1.956 ( 0.592 2.171 3.684) 4.317 2.040 ( -1.190 -0.397 2.049) 2.402 2.084 ( -1.500 -1.683 0.333) 2.279 2.144 ( 0.277 2.423 4.467) 5.089 2.183 ( -1.028 -1.092 0.560) 1.602 2.345 ( -1.330 6.122 -3.449) 7.152 2.383 ( -1.298 4.372 -3.451) 5.720 2.499 ( 1.036 -0.057 1.803) 2.080 2.509 ( -1.036 -2.520 -2.830) 3.929 2.541 ( -0.612 -0.243 -0.568) 0.870 2.592 ( -1.290 -3.327 4.120) 5.451 2.761 ( -0.336 0.653 -0.751) 1.050 2.806 ( 0.193 -3.158 -1.204) 3.385 2.856 ( -3.200 2.585 -2.951) 5.063 2.926 ( -2.906 -2.353 -2.721) 4.624 3.286 ( 4.729 6.656 2.997) 8.698 3.455 ( 4.323 -7.305 3.572) 9.209 3.723 ( -2.966 3.308 4.094) 6.042 3.777 ( -0.134 -1.508 5.029) 5.252 6.264 ( -12.825 1.052 0.593) 12.882 6.298 ( -13.050 -1.613 1.006) 13.188 6.715 ( -1.269 0.314 19.074) 19.119 6.723 ( -1.384 -0.269 19.309) 19.360 8.215 ( 9.387 1.901 0.792) 9.611 8.255 ( 7.778 -1.257 2.184) 8.176 8.469 ( -0.626 1.902 12.272) 12.434 8.527 ( -1.978 -2.553 9.791) 10.310 15.740 ( 3.945 5.991 -2.650) 7.647 15.886 ( -0.157 -5.365 -4.475) 6.988 16.794 ( 0.147 0.714 -0.243) 0.768 16.811 ( -0.563 -0.590 0.234) 0.848 ======================= Grid point 73 (32/40) ======================= q-point: ( 0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -0.264 1.369 0.055) 1.395 0.634 ( -0.695 1.105 -0.185) 1.318 0.686 ( -0.408 -0.995 -1.411) 1.774 0.692 ( -0.954 -1.419 -1.284) 2.138 0.896 ( 1.308 1.278 2.630) 3.203 0.911 ( -0.155 0.827 2.179) 2.335 0.928 ( 0.625 -0.619 2.810) 2.945 0.936 ( -0.702 -0.755 2.617) 2.813 0.982 ( 0.169 -0.094 2.520) 2.528 0.988 ( -0.454 -0.508 2.383) 2.479 1.006 ( 0.524 0.245 1.992) 2.074 1.012 ( 0.020 -0.102 1.259) 1.263 1.242 ( 1.804 0.193 -3.467) 3.913 1.258 ( 0.366 -1.197 -2.860) 3.122 1.338 ( 4.033 0.156 -0.571) 4.076 1.348 ( 3.430 -0.370 0.178) 3.454 1.414 ( -0.390 -0.138 -0.088) 0.423 1.429 ( -3.644 -1.312 1.809) 4.274 1.476 ( -0.380 -0.189 0.187) 0.464 1.480 ( 0.261 -0.307 -1.071) 1.145 1.585 ( 2.728 -0.614 -0.314) 2.814 1.606 ( 2.845 -3.158 -0.652) 4.300 1.657 ( 1.553 2.114 0.866) 2.763 1.715 ( -2.193 -0.557 2.025) 3.037 1.777 ( 5.260 1.068 1.539) 5.584 1.815 ( 3.767 0.553 1.116) 3.968 1.819 ( -0.135 -0.066 4.527) 4.530 1.856 ( 4.364 -2.767 0.447) 5.187 1.917 ( 0.124 -0.954 7.518) 7.579 1.939 ( -2.786 -1.104 5.150) 5.959 2.014 ( -1.941 2.695 -0.889) 3.438 2.026 ( -2.931 -0.292 1.004) 3.111 2.131 ( -1.890 3.710 2.141) 4.682 2.136 ( -1.711 5.856 2.102) 6.453 2.337 ( 0.551 6.544 -0.747) 6.610 2.357 ( -1.342 6.391 -0.187) 6.533 2.501 ( 0.581 -4.825 -2.484) 5.458 2.517 ( -0.081 -3.679 -2.494) 4.445 2.535 ( 0.521 -0.717 1.088) 1.403 2.560 ( -1.695 -2.693 3.580) 4.790 2.766 ( 0.959 1.144 -1.730) 2.285 2.798 ( -2.268 1.989 -1.732) 3.479 2.826 ( 1.582 -3.875 -3.533) 5.477 2.870 ( -2.744 -3.560 -3.250) 5.546 3.391 ( 5.672 5.521 3.327) 8.586 3.481 ( -2.461 -0.802 3.416) 4.286 3.704 ( 1.670 -0.381 5.300) 5.570 3.753 ( -2.347 -3.455 5.462) 6.875 6.091 ( -4.258 0.739 0.541) 4.356 6.108 ( -5.808 -0.521 0.651) 5.867 6.697 ( -0.454 0.057 19.174) 19.180 6.700 ( -0.766 -0.185 19.249) 19.265 8.354 ( 4.300 0.754 0.353) 4.380 8.362 ( 3.123 0.102 1.777) 3.595 8.459 ( 0.008 0.415 13.277) 13.284 8.487 ( -2.194 -1.602 10.497) 10.843 15.815 ( 3.487 2.240 -2.653) 4.921 15.868 ( -1.813 -1.834 -3.328) 4.210 16.796 ( 0.093 0.170 -0.455) 0.494 16.800 ( -0.439 -0.201 -0.201) 0.523 ======================= Grid point 84 (33/40) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.000 0.000 1.727) 1.727 0.738 ( 0.000 0.000 2.716) 2.716 0.744 ( 0.000 0.000 -0.775) 0.775 0.767 ( 0.000 0.000 -0.362) 0.362 0.856 ( 0.000 0.000 0.614) 0.614 0.919 ( 0.000 0.000 4.214) 4.214 0.945 ( 0.000 0.000 -0.593) 0.593 0.952 ( 0.000 0.000 -0.005) 0.005 0.977 ( 0.000 0.000 3.793) 3.793 0.981 ( 0.000 0.000 2.352) 2.352 0.998 ( 0.000 0.000 0.616) 0.616 1.035 ( 0.000 0.000 -0.792) 0.792 1.071 ( 0.000 0.000 -4.516) 4.516 1.079 ( 0.000 0.000 2.699) 2.699 1.082 ( 0.000 0.000 -3.844) 3.844 1.178 ( 0.000 0.000 -0.875) 0.875 1.210 ( 0.000 0.000 -0.574) 0.574 1.217 ( 0.000 0.000 -1.274) 1.274 1.439 ( 0.000 0.000 -0.015) 0.015 1.455 ( 0.000 0.000 -1.096) 1.096 1.474 ( 0.000 0.000 1.369) 1.369 1.488 ( 0.000 0.000 0.785) 0.785 1.614 ( 0.000 0.000 0.183) 0.183 1.703 ( 0.000 0.000 1.888) 1.888 1.742 ( 0.000 0.000 -1.909) 1.909 1.864 ( 0.000 0.000 1.513) 1.513 1.937 ( 0.000 0.000 2.700) 2.700 1.970 ( 0.000 0.000 0.693) 0.693 1.979 ( 0.000 0.000 2.140) 2.140 2.002 ( 0.000 0.000 0.181) 0.181 2.034 ( 0.000 0.000 2.486) 2.486 2.040 ( 0.000 0.000 -2.216) 2.216 2.132 ( 0.000 0.000 -3.337) 3.337 2.243 ( 0.000 0.000 2.601) 2.601 2.310 ( 0.000 0.000 -0.302) 0.302 2.357 ( 0.000 0.000 -0.740) 0.740 2.511 ( 0.000 0.000 -1.182) 1.182 2.516 ( 0.000 0.000 -1.796) 1.796 2.544 ( 0.000 0.000 3.254) 3.254 2.752 ( 0.000 0.000 3.846) 3.846 2.798 ( 0.000 0.000 -1.089) 1.089 2.842 ( 0.000 0.000 -0.733) 0.733 2.846 ( 0.000 0.000 -2.394) 2.394 2.891 ( 0.000 0.000 0.265) 0.265 3.277 ( 0.000 0.000 1.459) 1.459 3.390 ( 0.000 0.000 -0.355) 0.355 3.738 ( 0.000 0.000 1.763) 1.763 3.847 ( 0.000 0.000 1.496) 1.496 6.690 ( 0.000 0.000 -0.109) 0.109 6.768 ( 0.000 0.000 0.761) 0.761 7.008 ( 0.000 0.000 7.475) 7.475 7.036 ( 0.000 0.000 7.790) 7.790 7.868 ( 0.000 0.000 0.407) 0.407 8.009 ( 0.000 0.000 0.403) 0.403 8.623 ( 0.000 0.000 4.838) 4.838 8.748 ( 0.000 0.000 2.840) 2.840 15.504 ( 0.000 0.000 -0.281) 0.281 15.893 ( 0.000 0.000 -1.940) 1.940 16.779 ( 0.000 0.000 0.301) 0.301 16.858 ( 0.000 0.000 0.524) 0.524 ======================= Grid point 85 (34/40) ======================= q-point: ( 0.14 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -1.486 0.000 0.687) 1.637 0.696 ( -3.226 0.000 0.880) 3.344 0.727 ( -1.474 0.000 -0.344) 1.514 0.765 ( -0.963 0.000 -0.145) 0.974 0.895 ( 3.364 0.000 1.862) 3.845 0.923 ( -0.211 0.000 3.222) 3.229 0.966 ( 1.074 0.000 0.807) 1.343 0.976 ( -0.527 0.000 1.243) 1.350 0.977 ( 1.495 0.000 0.847) 1.718 0.980 ( 0.888 0.000 1.442) 1.694 0.997 ( 0.204 0.000 -0.858) 0.882 1.070 ( -0.776 0.000 1.370) 1.575 1.071 ( 2.784 0.000 0.612) 2.851 1.111 ( 4.729 0.000 -2.166) 5.201 1.171 ( 1.575 0.000 -1.567) 2.222 1.184 ( 10.108 0.000 -1.829) 10.272 1.233 ( 2.659 0.000 -0.802) 2.777 1.302 ( 5.459 0.000 -1.126) 5.574 1.428 ( -1.748 0.000 -0.782) 1.915 1.478 ( 0.773 0.000 0.851) 1.149 1.478 ( 4.022 0.000 0.244) 4.030 1.526 ( 3.479 0.000 1.067) 3.638 1.638 ( 1.553 0.000 -0.021) 1.553 1.662 ( -4.458 0.000 0.579) 4.496 1.752 ( 2.478 0.000 -0.414) 2.513 1.855 ( -4.697 0.000 2.194) 5.184 1.858 ( -0.865 0.000 1.238) 1.510 1.958 ( -1.481 0.000 1.475) 2.090 1.985 ( 0.536 0.000 2.307) 2.368 1.997 ( -3.142 0.000 -1.134) 3.340 2.065 ( 5.593 0.000 -0.149) 5.595 2.095 ( -0.338 0.000 0.780) 0.850 2.162 ( 5.114 0.000 -1.666) 5.378 2.197 ( -4.824 0.000 1.442) 5.035 2.284 ( -2.581 0.000 0.595) 2.649 2.327 ( -3.077 0.000 -0.784) 3.175 2.504 ( -0.497 0.000 -1.032) 1.145 2.507 ( -0.589 0.000 -1.780) 1.875 2.546 ( 0.181 0.000 2.687) 2.693 2.739 ( -1.125 0.000 2.904) 3.114 2.768 ( -1.632 0.000 -0.559) 1.726 2.824 ( -2.027 0.000 -2.258) 3.035 2.873 ( -1.452 0.000 -0.037) 1.452 2.886 ( 2.347 0.000 -0.744) 2.463 3.215 ( -2.585 0.000 0.701) 2.678 3.499 ( 7.890 0.000 0.803) 7.931 3.759 ( -0.021 0.000 1.620) 1.621 3.830 ( -0.126 0.000 1.749) 1.753 6.534 ( -13.720 0.000 0.005) 13.720 6.620 ( -13.320 0.000 0.684) 13.338 6.999 ( -0.877 0.000 7.439) 7.490 7.026 ( -1.005 0.000 7.703) 7.769 7.985 ( 10.184 0.000 0.302) 10.188 8.119 ( 9.433 0.000 0.451) 9.444 8.625 ( 0.221 0.000 4.891) 4.896 8.729 ( -1.716 0.000 3.149) 3.586 15.543 ( 3.847 0.000 -0.360) 3.864 15.894 ( -0.038 0.000 -1.978) 1.979 16.780 ( 0.057 0.000 0.193) 0.201 16.849 ( -0.811 0.000 0.487) 0.946 ======================= Grid point 86 (35/40) ======================= q-point: ( 0.29 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -2.433 0.000 -0.022) 2.433 0.652 ( -2.213 0.000 0.089) 2.215 0.697 ( -1.421 0.000 -0.335) 1.460 0.732 ( -2.164 0.000 -0.265) 2.181 0.921 ( 0.033 0.000 2.440) 2.440 0.943 ( -0.557 0.000 1.500) 1.600 0.964 ( 1.953 0.000 2.049) 2.831 0.977 ( 0.172 0.000 0.172) 0.243 0.996 ( 1.397 0.000 1.397) 1.976 1.010 ( 0.789 0.000 -1.208) 1.443 1.012 ( 1.058 0.000 1.112) 1.535 1.054 ( -0.769 0.000 1.678) 1.846 1.125 ( 2.659 0.000 -1.633) 3.120 1.209 ( 2.678 0.000 -1.458) 3.049 1.249 ( 6.661 0.000 -0.740) 6.702 1.286 ( 3.520 0.000 0.324) 3.535 1.341 ( -0.684 0.000 -1.809) 1.934 1.416 ( 8.384 0.000 -1.002) 8.443 1.468 ( 5.453 0.000 -0.207) 5.457 1.520 ( 5.412 0.000 1.231) 5.550 1.574 ( -2.981 0.000 -0.137) 2.984 1.583 ( 5.509 0.000 1.226) 5.643 1.616 ( 5.242 0.000 0.645) 5.281 1.636 ( -1.317 0.000 -0.439) 1.388 1.813 ( 0.499 0.000 3.075) 3.115 1.814 ( -0.926 0.000 1.253) 1.558 1.826 ( 1.784 0.000 -0.187) 1.794 1.919 ( -4.031 0.000 -2.488) 4.737 1.928 ( -1.368 0.000 1.768) 2.235 2.008 ( 1.559 0.000 2.529) 2.971 2.043 ( -4.228 0.000 -0.223) 4.234 2.061 ( -8.152 0.000 -0.293) 8.158 2.180 ( 5.323 0.000 0.052) 5.324 2.218 ( -3.908 0.000 2.199) 4.484 2.232 ( -5.624 0.000 -0.194) 5.628 2.270 ( 3.617 0.000 0.314) 3.630 2.498 ( -0.097 0.000 -1.342) 1.346 2.502 ( 0.073 0.000 -1.867) 1.869 2.556 ( 1.070 0.000 2.071) 2.331 2.710 ( -2.056 0.000 2.457) 3.204 2.741 ( -1.083 0.000 -0.998) 1.473 2.777 ( -2.502 0.000 -1.965) 3.181 2.850 ( -0.628 0.000 -0.680) 0.926 2.900 ( -0.822 0.000 -0.952) 1.258 3.229 ( 4.055 0.000 0.888) 4.151 3.656 ( 8.009 0.000 1.549) 8.157 3.677 ( -6.929 0.000 1.395) 7.068 3.873 ( 2.427 0.000 2.133) 3.231 6.256 ( -12.927 0.000 0.107) 12.927 6.337 ( -14.068 0.000 0.478) 14.076 6.979 ( -1.000 0.000 7.440) 7.507 7.000 ( -1.498 0.000 7.588) 7.735 8.192 ( 9.965 0.000 0.121) 9.965 8.297 ( 7.575 0.000 0.531) 7.594 8.631 ( 0.387 0.000 5.016) 5.031 8.691 ( -1.932 0.000 3.766) 4.232 15.640 ( 5.824 0.000 -0.566) 5.851 15.884 ( -1.237 0.000 -1.812) 2.194 16.782 ( 0.209 0.000 -0.009) 0.209 16.829 ( -1.221 0.000 0.353) 1.271 ======================= Grid point 87 (36/40) ======================= q-point: ( 0.43 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -0.489 0.000 -0.097) 0.498 0.617 ( -1.236 0.000 0.040) 1.236 0.680 ( -0.196 0.000 -0.559) 0.593 0.693 ( -1.521 0.000 -0.462) 1.590 0.922 ( 0.143 0.000 1.095) 1.104 0.928 ( -0.520 0.000 0.726) 0.893 0.985 ( 0.525 0.000 1.130) 1.246 0.990 ( 0.264 0.000 2.142) 2.158 1.016 ( 0.701 0.000 1.046) 1.259 1.023 ( 0.056 0.000 1.081) 1.082 1.029 ( 1.035 0.000 0.231) 1.060 1.043 ( -0.467 0.000 1.237) 1.322 1.174 ( 2.424 0.000 -2.197) 3.272 1.217 ( -1.647 0.000 -2.137) 2.698 1.332 ( 2.163 0.000 -0.015) 2.163 1.344 ( 1.658 0.000 -0.247) 1.676 1.391 ( 4.957 0.000 -1.292) 5.122 1.456 ( -1.268 0.000 -0.495) 1.361 1.505 ( -1.307 0.000 1.756) 2.189 1.523 ( -1.625 0.000 0.897) 1.856 1.622 ( 4.376 0.000 2.143) 4.873 1.700 ( 3.223 0.000 -0.415) 3.250 1.700 ( 2.529 0.000 0.954) 2.703 1.725 ( 1.012 0.000 0.222) 1.036 1.745 ( 3.673 0.000 -1.227) 3.873 1.822 ( -0.779 0.000 0.962) 1.237 1.878 ( 0.127 0.000 -1.085) 1.092 1.894 ( -1.947 0.000 2.519) 3.184 1.918 ( 4.711 0.000 -0.308) 4.721 1.935 ( -1.892 0.000 -1.743) 2.572 1.947 ( -4.603 0.000 -0.072) 4.603 2.049 ( 1.501 0.000 3.180) 3.516 2.087 ( -7.313 0.000 -1.196) 7.410 2.131 ( -4.406 0.000 2.236) 4.941 2.273 ( 3.571 0.000 1.483) 3.867 2.311 ( -0.052 0.000 1.733) 1.734 2.500 ( 0.259 0.000 -1.761) 1.780 2.504 ( -0.023 0.000 -1.966) 1.967 2.595 ( 2.946 0.000 1.677) 3.390 2.658 ( -3.192 0.000 1.937) 3.734 2.728 ( -0.229 0.000 -1.314) 1.334 2.738 ( -1.364 0.000 -1.629) 2.124 2.852 ( 0.727 0.000 -1.135) 1.348 2.874 ( -1.424 0.000 -1.155) 1.834 3.352 ( 7.992 0.000 1.172) 8.078 3.520 ( -8.861 0.000 1.333) 8.961 3.798 ( 6.214 0.000 1.968) 6.518 3.881 ( -1.976 0.000 2.158) 2.926 6.088 ( -3.658 0.000 0.170) 3.662 6.123 ( -7.075 0.000 0.284) 7.081 6.966 ( -0.165 0.000 7.478) 7.479 6.975 ( -0.990 0.000 7.525) 7.589 8.344 ( 5.292 0.000 0.041) 5.292 8.385 ( 1.229 0.000 0.326) 1.271 8.641 ( 0.670 0.000 5.012) 5.057 8.660 ( -1.296 0.000 4.489) 4.672 15.753 ( 5.400 0.000 -0.886) 5.473 15.840 ( -3.405 0.000 -1.347) 3.662 16.790 ( 0.590 0.000 -0.052) 0.593 16.806 ( -1.071 0.000 0.126) 1.078 ======================= Grid point 91 (37/40) ======================= q-point: ( 0.00 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 0.366 0.605) 0.707 0.723 ( 0.000 -0.693 0.236) 0.732 0.763 ( 0.000 0.789 0.615) 1.000 0.771 ( 0.000 0.107 0.088) 0.139 0.886 ( 0.000 2.231 1.103) 2.489 0.943 ( 0.000 -0.178 0.420) 0.456 0.943 ( 0.000 -1.876 2.306) 2.973 0.947 ( 0.000 -0.281 0.484) 0.560 1.010 ( 0.000 0.716 0.842) 1.105 1.014 ( 0.000 2.682 1.856) 3.262 1.019 ( 0.000 0.328 3.049) 3.067 1.035 ( 0.000 2.025 -1.342) 2.429 1.061 ( 0.000 -1.325 1.955) 2.362 1.103 ( 0.000 -3.491 -1.136) 3.671 1.164 ( 0.000 8.074 -2.238) 8.378 1.233 ( 0.000 9.289 -1.840) 9.469 1.249 ( 0.000 4.680 -1.380) 4.880 1.271 ( 0.000 1.626 -1.090) 1.957 1.390 ( 0.000 -3.431 -0.144) 3.434 1.452 ( 0.000 1.081 -0.590) 1.232 1.486 ( 0.000 0.714 1.210) 1.405 1.494 ( 0.000 0.354 0.570) 0.671 1.542 ( 0.000 -4.699 -0.293) 4.708 1.602 ( 0.000 -10.616 -0.248) 10.619 1.759 ( 0.000 2.383 0.602) 2.458 1.823 ( 0.000 -2.812 1.484) 3.180 1.942 ( 0.000 1.036 2.324) 2.545 1.967 ( 0.000 -0.930 2.264) 2.448 1.982 ( 0.000 -0.295 0.573) 0.644 1.990 ( 0.000 -0.318 0.321) 0.451 2.010 ( 0.000 -3.600 0.016) 3.600 2.023 ( 0.000 -2.664 0.712) 2.758 2.109 ( 0.000 5.455 -0.678) 5.497 2.226 ( 0.000 -3.913 2.546) 4.668 2.330 ( 0.000 2.080 -2.840) 3.520 2.355 ( 0.000 -0.238 -1.291) 1.313 2.487 ( 0.000 -1.115 -1.213) 1.648 2.492 ( 0.000 -1.181 -1.203) 1.686 2.612 ( 0.000 4.439 3.144) 5.439 2.709 ( 0.000 -3.317 3.855) 5.086 2.774 ( 0.000 -0.813 -1.244) 1.486 2.780 ( 0.000 -1.319 -1.287) 1.842 2.941 ( 0.000 3.119 -1.200) 3.342 2.947 ( 0.000 2.508 -0.260) 2.521 3.267 ( 0.000 -0.067 1.241) 1.243 3.318 ( 0.000 -4.254 0.366) 4.270 3.799 ( 0.000 3.925 1.542) 4.217 3.857 ( 0.000 -0.442 1.298) 1.371 6.699 ( 0.000 0.942 0.096) 0.947 6.737 ( 0.000 -2.075 0.543) 2.145 7.018 ( 0.000 0.721 7.496) 7.531 7.032 ( 0.000 -0.374 7.670) 7.679 7.915 ( 0.000 3.296 0.420) 3.323 7.984 ( 0.000 -2.140 0.411) 2.180 8.649 ( 0.000 2.124 4.469) 4.948 8.711 ( 0.000 -2.712 3.482) 4.413 15.606 ( 0.000 7.800 -1.049) 7.870 15.800 ( 0.000 -7.330 -1.843) 7.558 16.799 ( 0.000 1.549 0.409) 1.602 16.839 ( 0.000 -1.495 0.522) 1.584 ======================= Grid point 92 (38/40) ======================= q-point: ( 0.14 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -1.615 0.328 0.423) 1.701 0.700 ( -2.027 -0.111 0.180) 2.038 0.737 ( -2.128 0.878 0.179) 2.309 0.757 ( -1.654 -0.645 0.116) 1.779 0.914 ( 2.241 1.324 2.251) 3.441 0.929 ( -0.350 0.023 2.124) 2.153 0.956 ( 1.179 -0.173 -0.114) 1.197 0.971 ( 1.364 -0.839 0.877) 1.826 0.996 ( -1.615 0.861 0.383) 1.870 1.012 ( -1.149 -0.088 -0.635) 1.315 1.023 ( 0.590 1.966 1.904) 2.799 1.058 ( 2.344 0.552 1.868) 3.048 1.060 ( 1.031 0.422 2.233) 2.496 1.121 ( 2.393 -2.448 -0.391) 3.446 1.158 ( 1.957 6.016 -3.812) 7.386 1.259 ( 1.611 1.941 -1.189) 2.788 1.303 ( 2.047 -0.854 -1.079) 2.466 1.324 ( 4.406 1.538 -1.761) 4.988 1.431 ( 5.362 1.501 0.256) 5.574 1.460 ( 1.654 3.231 0.171) 3.634 1.498 ( 1.273 -0.047 1.278) 1.804 1.509 ( 1.322 0.067 0.049) 1.325 1.576 ( 2.653 -4.496 -0.431) 5.239 1.636 ( 3.429 -8.772 -0.110) 9.419 1.705 ( -4.480 2.668 0.324) 5.225 1.778 ( -3.973 -3.356 1.077) 5.311 1.900 ( -1.762 1.424 1.668) 2.813 1.935 ( -1.541 -1.527 1.635) 2.717 1.964 ( -0.483 1.205 0.302) 1.333 2.020 ( 1.098 1.664 2.352) 3.083 2.048 ( 1.491 -2.373 -0.856) 2.930 2.099 ( 4.282 -2.742 1.809) 5.397 2.145 ( 3.756 3.885 -0.080) 5.404 2.224 ( 0.206 -2.126 3.395) 4.011 2.315 ( -1.382 2.503 -3.170) 4.269 2.333 ( -2.184 0.292 -1.897) 2.908 2.483 ( -0.702 -1.362 -1.353) 2.044 2.484 ( -0.464 -1.168 -1.168) 1.716 2.605 ( -0.688 4.137 2.881) 5.088 2.698 ( -1.091 -3.248 3.535) 4.923 2.759 ( -1.169 -0.132 -1.210) 1.687 2.778 ( -0.576 -2.005 -1.501) 2.570 2.890 ( -3.424 3.169 -0.859) 4.744 2.943 ( -1.864 -0.158 -0.830) 2.046 3.261 ( 1.423 4.275 0.948) 4.605 3.397 ( 5.837 -6.521 1.041) 8.814 3.811 ( 0.451 2.725 1.539) 3.161 3.843 ( -0.915 0.203 1.528) 1.792 6.546 ( -13.502 1.132 0.179) 13.551 6.588 ( -13.247 -2.163 0.529) 13.433 7.008 ( -0.972 0.671 7.475) 7.568 7.022 ( -1.031 -0.389 7.621) 7.700 8.029 ( 9.769 3.076 0.334) 10.247 8.095 ( 9.441 -2.111 0.410) 9.683 8.647 ( -0.172 1.777 4.555) 4.893 8.699 ( -1.137 -2.256 3.691) 4.473 15.634 ( 2.805 7.013 -1.013) 7.621 15.810 ( 0.872 -6.636 -1.792) 6.929 16.798 ( -0.178 1.380 0.281) 1.419 16.833 ( -0.605 -1.328 0.430) 1.521 ======================= Grid point 93 (39/40) ======================= q-point: ( 0.29 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -1.918 1.086 0.109) 2.206 0.660 ( -1.893 0.511 0.058) 1.961 0.694 ( -2.060 -0.016 -0.273) 2.078 0.714 ( -2.451 -1.315 -0.097) 2.783 0.929 ( 0.161 0.600 1.923) 2.021 0.943 ( 0.395 -0.381 1.514) 1.610 0.968 ( -0.520 0.657 1.380) 1.615 0.982 ( 0.181 0.114 0.684) 0.717 0.995 ( 1.551 0.152 0.679) 1.700 1.003 ( 0.792 -0.387 -0.649) 1.095 1.033 ( 0.285 1.034 1.624) 1.946 1.050 ( -0.540 -0.389 1.842) 1.959 1.136 ( 3.246 1.148 -1.179) 3.639 1.179 ( 2.694 -2.156 -1.384) 3.718 1.250 ( 6.516 2.337 0.129) 6.924 1.301 ( 2.782 0.897 -1.025) 3.098 1.324 ( 1.199 -1.126 -1.308) 2.101 1.399 ( 4.065 -5.745 -1.194) 7.138 1.506 ( 1.880 0.137 1.559) 2.446 1.521 ( 0.223 0.632 0.481) 0.825 1.537 ( 2.656 -0.751 0.139) 2.764 1.587 ( -1.287 0.159 0.190) 1.311 1.598 ( 7.875 3.511 -0.341) 8.629 1.636 ( -0.960 1.958 -0.422) 2.221 1.726 ( 1.017 -4.486 0.436) 4.620 1.734 ( 5.313 -6.039 -0.201) 8.046 1.870 ( -1.821 1.587 1.310) 2.748 1.906 ( -1.487 -1.540 1.551) 2.643 1.975 ( 1.306 5.224 0.261) 5.391 2.030 ( 0.025 1.718 2.568) 3.090 2.046 ( -1.632 1.075 -0.326) 1.981 2.124 ( -1.349 -4.558 1.967) 5.144 2.217 ( 0.325 2.896 2.811) 4.049 2.223 ( -1.473 3.114 2.981) 4.555 2.278 ( -0.524 4.208 -3.255) 5.346 2.321 ( 2.355 1.216 -2.445) 3.606 2.462 ( -1.133 -2.167 -1.402) 2.819 2.476 ( -0.512 -2.290 -1.628) 2.856 2.588 ( -0.811 2.928 2.558) 3.972 2.668 ( -2.028 -3.158 2.938) 4.767 2.734 ( -1.205 -0.103 -1.586) 1.995 2.760 ( -1.195 -2.128 -2.126) 3.237 2.826 ( -2.834 1.750 -0.678) 3.399 2.888 ( -3.321 -2.375 -1.064) 4.220 3.328 ( 5.032 7.066 1.107) 8.745 3.505 ( 4.508 -7.563 1.370) 8.911 3.782 ( -2.141 3.777 1.645) 4.643 3.848 ( 0.317 -1.987 1.976) 2.820 6.272 ( -12.834 1.347 0.221) 12.906 6.313 ( -13.348 -1.816 0.410) 13.477 6.986 ( -1.186 0.494 7.499) 7.609 6.997 ( -1.434 -0.343 7.578) 7.720 8.222 ( 9.003 2.243 0.147) 9.279 8.275 ( 7.849 -1.851 0.364) 8.073 8.644 ( -0.117 1.021 4.792) 4.901 8.674 ( -1.275 -1.316 4.171) 4.556 15.704 ( 4.071 4.888 -0.961) 6.433 15.826 ( 0.553 -4.572 -1.566) 4.864 16.793 ( -0.235 0.888 0.047) 0.920 16.817 ( -0.944 -0.934 0.230) 1.348 ======================= Grid point 94 (40/40) ======================= q-point: ( 0.43 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -0.657 1.458 -0.111) 1.603 0.632 ( -0.882 1.091 -0.015) 1.403 0.667 ( -0.542 -0.945 -0.510) 1.203 0.675 ( -1.367 -1.375 -0.400) 1.980 0.931 ( 0.137 0.650 0.863) 1.089 0.936 ( -0.437 0.454 0.569) 0.849 0.974 ( 0.534 -0.501 1.565) 1.728 0.981 ( -0.106 -0.743 1.661) 1.823 1.018 ( 0.902 0.251 0.866) 1.275 1.025 ( 0.920 -0.202 0.194) 0.961 1.032 ( -0.329 0.430 1.546) 1.638 1.040 ( -0.548 -0.230 1.305) 1.434 1.182 ( 1.709 0.695 -2.059) 2.764 1.203 ( -0.224 -0.950 -1.991) 2.217 1.338 ( 2.606 0.532 0.154) 2.665 1.348 ( 1.797 -0.056 -0.204) 1.809 1.402 ( 4.892 1.490 -0.721) 5.164 1.462 ( 0.441 -0.381 -0.546) 0.798 1.483 ( -1.707 -1.646 3.298) 4.062 1.503 ( -2.261 -1.673 2.000) 3.451 1.553 ( 0.960 -2.800 -2.793) 4.070 1.575 ( 0.335 -4.649 -1.728) 4.971 1.673 ( 3.946 3.168 0.602) 5.096 1.736 ( -1.404 -0.851 0.511) 1.720 1.785 ( 8.982 2.570 -0.101) 9.343 1.843 ( 1.451 -1.044 1.201) 2.153 1.855 ( 3.714 -2.153 -0.251) 4.300 1.875 ( -1.665 -1.914 1.393) 2.894 1.972 ( -4.214 1.906 -0.324) 4.637 1.984 ( -1.704 2.080 -0.160) 2.694 2.048 ( 1.208 0.469 3.006) 3.273 2.082 ( -2.298 -2.489 2.854) 4.430 2.151 ( -2.901 8.316 0.336) 8.814 2.165 ( -3.048 9.292 0.559) 9.795 2.335 ( 3.092 3.764 0.279) 4.880 2.362 ( 0.626 2.165 0.467) 2.301 2.450 ( 0.106 -4.125 -1.720) 4.471 2.463 ( -0.869 -3.859 -2.002) 4.434 2.587 ( 0.970 0.029 2.235) 2.437 2.623 ( -2.409 -2.471 2.389) 4.198 2.721 ( 0.005 -0.198 -2.102) 2.112 2.735 ( -1.265 -0.697 -2.536) 2.918 2.798 ( 0.210 -1.623 -0.673) 1.770 2.828 ( -2.610 -3.089 -1.099) 4.191 3.438 ( 5.838 5.689 1.253) 8.248 3.529 ( -2.568 -0.837 1.311) 3.002 3.778 ( 2.139 -0.212 2.044) 2.966 3.830 ( -2.237 -3.552 2.115) 4.701 6.099 ( -4.236 0.851 0.226) 4.327 6.118 ( -5.983 -0.554 0.282) 6.015 6.969 ( -0.392 0.194 7.538) 7.551 6.973 ( -0.807 -0.129 7.562) 7.606 8.353 ( 4.106 0.707 -0.042) 4.167 8.373 ( 2.055 -0.896 0.103) 2.244 8.644 ( 0.202 0.264 5.011) 5.022 8.653 ( -0.778 -0.459 4.755) 4.840 15.778 ( 3.245 1.892 -1.004) 3.888 15.822 ( -1.163 -1.484 -1.230) 2.251 16.791 ( 0.123 0.209 -0.053) 0.248 16.800 ( -0.725 -0.429 0.037) 0.843 =================== 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 3/11340 10.0 13.124 11.622 16.067 0.000 0.000 0.000 3/11340 20.0 3.022 2.676 3.882 0.000 0.000 0.000 3/11340 30.0 1.755 1.536 2.290 0.000 0.000 -0.000 3/11340 40.0 1.290 1.127 1.692 0.000 0.000 -0.000 3/11340 50.0 1.041 0.907 1.369 0.000 0.000 -0.000 3/11340 60.0 0.882 0.764 1.163 0.000 0.000 -0.000 3/11340 70.0 0.770 0.660 1.018 0.000 0.000 -0.000 3/11340 80.0 0.686 0.582 0.909 0.000 0.000 -0.000 3/11340 90.0 0.619 0.521 0.824 0.000 0.000 -0.000 3/11340 100.0 0.566 0.472 0.755 0.000 0.000 -0.000 3/11340 110.0 0.521 0.433 0.697 0.000 0.000 -0.000 3/11340 120.0 0.483 0.400 0.648 0.000 0.000 -0.000 3/11340 130.0 0.451 0.372 0.606 0.000 0.000 -0.000 3/11340 140.0 0.423 0.349 0.569 0.000 0.000 -0.000 3/11340 150.0 0.399 0.329 0.536 0.000 0.000 -0.000 3/11340 160.0 0.377 0.311 0.507 0.000 0.000 -0.000 3/11340 170.0 0.357 0.296 0.482 0.000 0.000 -0.000 3/11340 180.0 0.340 0.282 0.458 0.000 0.000 -0.000 3/11340 190.0 0.324 0.270 0.437 0.000 0.000 -0.000 3/11340 200.0 0.310 0.258 0.418 0.000 0.000 -0.000 3/11340 210.0 0.297 0.248 0.400 0.000 0.000 -0.000 3/11340 220.0 0.285 0.239 0.384 0.000 0.000 -0.000 3/11340 230.0 0.274 0.230 0.369 0.000 0.000 -0.000 3/11340 240.0 0.264 0.222 0.355 0.000 0.000 -0.000 3/11340 250.0 0.254 0.215 0.342 0.000 0.000 -0.000 3/11340 260.0 0.245 0.208 0.330 0.000 0.000 -0.000 3/11340 270.0 0.237 0.201 0.319 0.000 0.000 -0.000 3/11340 280.0 0.229 0.195 0.309 0.000 0.000 -0.000 3/11340 290.0 0.222 0.190 0.299 0.000 0.000 -0.000 3/11340 300.0 0.215 0.184 0.290 0.000 0.000 -0.000 3/11340 310.0 0.209 0.179 0.281 0.000 0.000 -0.000 3/11340 320.0 0.203 0.174 0.273 0.000 0.000 -0.000 3/11340 330.0 0.197 0.170 0.265 0.000 0.000 -0.000 3/11340 340.0 0.192 0.165 0.258 0.000 0.000 -0.000 3/11340 350.0 0.187 0.161 0.251 0.000 0.000 -0.000 3/11340 360.0 0.182 0.157 0.244 0.000 0.000 -0.000 3/11340 370.0 0.177 0.154 0.238 0.000 0.000 -0.000 3/11340 380.0 0.173 0.150 0.232 0.000 0.000 -0.000 3/11340 390.0 0.169 0.147 0.227 0.000 0.000 -0.000 3/11340 400.0 0.165 0.143 0.221 0.000 0.000 -0.000 3/11340 410.0 0.161 0.140 0.216 0.000 0.000 -0.000 3/11340 420.0 0.157 0.137 0.211 0.000 0.000 -0.000 3/11340 430.0 0.154 0.134 0.207 0.000 0.000 -0.000 3/11340 440.0 0.151 0.132 0.202 0.000 0.000 -0.000 3/11340 450.0 0.147 0.129 0.198 0.000 0.000 -0.000 3/11340 460.0 0.144 0.126 0.194 0.000 0.000 -0.000 3/11340 470.0 0.142 0.124 0.190 0.000 0.000 -0.000 3/11340 480.0 0.139 0.122 0.186 0.000 0.000 -0.000 3/11340 490.0 0.136 0.119 0.182 0.000 0.000 -0.000 3/11340 500.0 0.133 0.117 0.179 0.000 0.000 -0.000 3/11340 510.0 0.131 0.115 0.175 0.000 0.000 -0.000 3/11340 520.0 0.128 0.113 0.172 0.000 0.000 -0.000 3/11340 530.0 0.126 0.111 0.169 0.000 0.000 -0.000 3/11340 540.0 0.124 0.109 0.166 0.000 0.000 -0.000 3/11340 550.0 0.122 0.107 0.163 0.000 0.000 -0.000 3/11340 560.0 0.120 0.105 0.160 0.000 0.000 -0.000 3/11340 570.0 0.118 0.104 0.158 0.000 0.000 -0.000 3/11340 580.0 0.116 0.102 0.155 0.000 0.000 -0.000 3/11340 590.0 0.114 0.100 0.152 0.000 0.000 -0.000 3/11340 600.0 0.112 0.099 0.150 0.000 0.000 -0.000 3/11340 610.0 0.110 0.097 0.147 0.000 0.000 -0.000 3/11340 620.0 0.108 0.096 0.145 0.000 0.000 -0.000 3/11340 630.0 0.107 0.094 0.143 0.000 0.000 -0.000 3/11340 640.0 0.105 0.093 0.141 0.000 0.000 -0.000 3/11340 650.0 0.104 0.092 0.139 0.000 0.000 -0.000 3/11340 660.0 0.102 0.090 0.137 0.000 0.000 -0.000 3/11340 670.0 0.101 0.089 0.135 0.000 0.000 -0.000 3/11340 680.0 0.099 0.088 0.133 0.000 0.000 -0.000 3/11340 690.0 0.098 0.087 0.131 0.000 0.000 -0.000 3/11340 700.0 0.096 0.085 0.129 0.000 0.000 -0.000 3/11340 710.0 0.095 0.084 0.127 0.000 0.000 -0.000 3/11340 720.0 0.094 0.083 0.125 0.000 0.000 -0.000 3/11340 730.0 0.093 0.082 0.124 0.000 0.000 -0.000 3/11340 740.0 0.091 0.081 0.122 0.000 0.000 -0.000 3/11340 750.0 0.090 0.080 0.120 0.000 0.000 -0.000 3/11340 760.0 0.089 0.079 0.119 0.000 0.000 -0.000 3/11340 770.0 0.088 0.078 0.117 0.000 0.000 -0.000 3/11340 780.0 0.087 0.077 0.116 0.000 0.000 -0.000 3/11340 790.0 0.086 0.076 0.114 0.000 0.000 -0.000 3/11340 800.0 0.085 0.075 0.113 0.000 0.000 -0.000 3/11340 810.0 0.084 0.074 0.112 0.000 0.000 -0.000 3/11340 820.0 0.083 0.073 0.110 0.000 0.000 -0.000 3/11340 830.0 0.082 0.073 0.109 0.000 0.000 -0.000 3/11340 840.0 0.081 0.072 0.108 0.000 0.000 -0.000 3/11340 850.0 0.080 0.071 0.107 0.000 0.000 -0.000 3/11340 860.0 0.079 0.070 0.105 0.000 0.000 -0.000 3/11340 870.0 0.078 0.069 0.104 0.000 0.000 -0.000 3/11340 880.0 0.077 0.069 0.103 0.000 0.000 -0.000 3/11340 890.0 0.076 0.068 0.102 0.000 0.000 -0.000 3/11340 900.0 0.075 0.067 0.101 0.000 0.000 -0.000 3/11340 910.0 0.075 0.066 0.100 0.000 0.000 -0.000 3/11340 920.0 0.074 0.066 0.099 0.000 0.000 -0.000 3/11340 930.0 0.073 0.065 0.098 0.000 0.000 -0.000 3/11340 940.0 0.072 0.064 0.096 0.000 0.000 -0.000 3/11340 950.0 0.071 0.064 0.095 0.000 0.000 -0.000 3/11340 960.0 0.071 0.063 0.094 0.000 0.000 -0.000 3/11340 970.0 0.070 0.062 0.094 0.000 0.000 -0.000 3/11340 980.0 0.069 0.062 0.093 0.000 0.000 -0.000 3/11340 990.0 0.069 0.061 0.092 0.000 0.000 -0.000 3/11340 1000.0 0.068 0.061 0.091 0.000 0.000 -0.000 3/11340 Thermal conductivity related properties were written into "kappa-m739.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:29:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|