----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:02:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.480222890032304 3.741358429968917 5.416463779999993 b -6.480222890032291 3.741358429968917 5.416463779999993 c 0.000000000000006 -7.482716859937846 5.416463779999993 Atomic positions (fractional): *1 Br 0.43104855195350 0.21137438224032 0.56023099160859 79.904 2 Br 0.21137438224032 0.56023099160859 0.43104855195350 79.904 3 Br 0.56023099160859 0.43104855195350 0.21137438224031 79.904 4 Br 0.93976900839141 0.28862561775968 0.06895144804650 79.904 5 Br 0.28862561775968 0.06895144804650 0.93976900839141 79.904 6 Br 0.06895144804650 0.93976900839141 0.28862561775968 79.904 7 Br 0.56895144804650 0.78862561775969 0.43976900839141 79.904 8 Br 0.78862561775969 0.43976900839141 0.56895144804650 79.904 9 Br 0.43976900839141 0.56895144804650 0.78862561775968 79.904 10 Br 0.06023099160859 0.71137438224032 0.93104855195350 79.904 11 Br 0.93104855195350 0.06023099160859 0.71137438224032 79.904 12 Br 0.71137438224032 0.93104855195350 0.06023099160859 79.904 *13 Rb 0.37191740936129 0.75000000000000 0.12808259063871 85.468 14 Rb 0.75000000000000 0.12808259063871 0.37191740936129 85.468 15 Rb 0.12808259063871 0.37191740936129 0.75000000000000 85.468 16 Rb 0.62808259063871 0.25000000000000 0.87191740936129 85.468 17 Rb 0.25000000000000 0.87191740936129 0.62808259063871 85.468 18 Rb 0.87191740936129 0.62808259063871 0.25000000000000 85.468 *19 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 20 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 *21 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 22 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.960445780064596 0.000000000000000 0.000000000000000 b -6.480222890032298 11.224075289906764 0.000000000000000 c 0.000000000000000 0.000000000000000 16.249391339999995 Atomic positions (fractional): *1 Br 0.36349724335270 0.50732031699222 0.06755130860080 79.904 > 1 2 Br 0.14382307363951 0.63650275664730 0.06755130860080 79.904 > 2 3 Br 0.49267968300778 0.85617692636049 0.06755130860080 79.904 > 3 4 Br 0.84065365032555 0.03016391001937 0.09911535806586 79.904 > 4 5 Br 0.18951025969382 0.15934634967445 0.09911535806586 79.904 > 5 6 Br 0.96983608998063 0.81048974030618 0.09911535806586 79.904 > 6 7 Br 0.30316942331397 0.82601301634112 0.26578202473253 79.904 > 7 8 Br 0.52284359302715 0.69683057668603 0.26578202473253 79.904 > 8 9 Br 0.17398698365888 0.47715640697285 0.26578202473253 79.904 > 9 10 Br 0.82601301634112 0.30316942331397 0.23421797526747 79.904 > 10 11 Br 0.69683057668603 0.52284359302715 0.23421797526747 79.904 > 11 12 Br 0.47715640697285 0.17398698365888 0.23421797526747 79.904 > 12 13 Br 0.03016391001937 0.84065365032555 0.40088464193413 79.904 > 1 14 Br 0.81048974030618 0.96983608998063 0.40088464193413 79.904 > 2 15 Br 0.15934634967445 0.18951025969382 0.40088464193413 79.904 > 3 16 Br 0.50732031699222 0.36349724335270 0.43244869139920 79.904 > 4 17 Br 0.85617692636049 0.49267968300778 0.43244869139920 79.904 > 5 18 Br 0.63650275664730 0.14382307363951 0.43244869139920 79.904 > 6 19 Br 0.96983608998063 0.15934634967445 0.59911535806587 79.904 > 7 20 Br 0.18951025969382 0.03016391001937 0.59911535806587 79.904 > 8 21 Br 0.84065365032555 0.81048974030618 0.59911535806587 79.904 > 9 22 Br 0.49267968300778 0.63650275664730 0.56755130860080 79.904 > 10 23 Br 0.36349724335270 0.85617692636049 0.56755130860080 79.904 > 11 24 Br 0.14382307363951 0.50732031699222 0.56755130860080 79.904 > 12 25 Br 0.69683057668603 0.17398698365888 0.73421797526747 79.904 > 1 26 Br 0.47715640697285 0.30316942331397 0.73421797526747 79.904 > 2 27 Br 0.82601301634112 0.52284359302715 0.73421797526747 79.904 > 3 28 Br 0.17398698365888 0.69683057668603 0.76578202473253 79.904 > 4 29 Br 0.52284359302715 0.82601301634112 0.76578202473253 79.904 > 5 30 Br 0.30316942331397 0.47715640697285 0.76578202473253 79.904 > 6 31 Br 0.63650275664730 0.49267968300778 0.93244869139920 79.904 > 7 32 Br 0.85617692636049 0.36349724335270 0.93244869139920 79.904 > 8 33 Br 0.50732031699222 0.14382307363951 0.93244869139920 79.904 > 9 34 Br 0.15934634967445 0.96983608998063 0.90088464193413 79.904 > 10 35 Br 0.03016391001937 0.18951025969382 0.90088464193413 79.904 > 11 36 Br 0.81048974030618 0.84065365032555 0.90088464193413 79.904 > 12 *37 Rb 0.28858407602795 0.95525074269462 0.08333333333333 85.468 > 13 38 Rb 0.66666666666667 0.71141592397205 0.08333333333333 85.468 > 14 39 Rb 0.04474925730538 0.33333333333333 0.08333333333333 85.468 > 15 40 Rb 0.37808259063871 0.37808259063871 0.25000000000000 85.468 > 16 41 Rb 0.00000000000000 0.62191740936129 0.25000000000000 85.468 > 17 42 Rb 0.62191740936129 0.00000000000000 0.25000000000000 85.468 > 18 *43 Rb 0.33333333333333 0.66666666666667 0.41666666666667 85.468 > 19 44 Rb 0.33333333333333 0.66666666666667 0.91666666666667 85.468 > 20 45 Rb 0.95525074269462 0.28858407602795 0.41666666666667 85.468 > 13 46 Rb 0.33333333333333 0.04474925730538 0.41666666666667 85.468 > 14 47 Rb 0.71141592397205 0.66666666666667 0.41666666666667 85.468 > 15 48 Rb 0.04474925730538 0.71141592397205 0.58333333333333 85.468 > 16 49 Rb 0.66666666666667 0.95525074269462 0.58333333333333 85.468 > 17 50 Rb 0.28858407602795 0.33333333333333 0.58333333333333 85.468 > 18 51 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 19 52 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 20 53 Rb 0.62191740936129 0.62191740936129 0.75000000000000 85.468 > 13 54 Rb 0.00000000000000 0.37808259063871 0.75000000000000 85.468 > 14 55 Rb 0.37808259063871 0.00000000000000 0.75000000000000 85.468 > 15 56 Rb 0.71141592397205 0.04474925730538 0.91666666666667 85.468 > 16 57 Rb 0.33333333333333 0.28858407602795 0.91666666666667 85.468 > 17 58 Rb 0.95525074269462 0.66666666666667 0.91666666666667 85.468 > 18 59 Rb 0.66666666666667 0.33333333333333 0.08333333333333 85.468 > 19 60 Rb 0.66666666666667 0.33333333333333 0.58333333333333 85.468 > 20 *61 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 21 62 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 22 63 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 21 64 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 22 65 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 21 66 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.960445780064596 0.000000000000000 0.000000000000000 b -6.480222890032298 11.224075289906764 0.000000000000000 c 0.000000000000000 0.000000000000000 16.249391339999995 Atomic positions (fractional): *1 Br 0.36349724335270 0.50732031699222 0.06755130860080 79.904 > 1 2 Br 0.14382307363951 0.63650275664730 0.06755130860080 79.904 > 2 3 Br 0.49267968300778 0.85617692636049 0.06755130860080 79.904 > 3 4 Br 0.84065365032555 0.03016391001937 0.09911535806586 79.904 > 4 5 Br 0.18951025969382 0.15934634967445 0.09911535806586 79.904 > 5 6 Br 0.96983608998063 0.81048974030618 0.09911535806586 79.904 > 6 7 Br 0.30316942331397 0.82601301634112 0.26578202473253 79.904 > 7 8 Br 0.52284359302715 0.69683057668603 0.26578202473253 79.904 > 8 9 Br 0.17398698365888 0.47715640697285 0.26578202473253 79.904 > 9 10 Br 0.82601301634112 0.30316942331397 0.23421797526747 79.904 > 10 11 Br 0.69683057668603 0.52284359302715 0.23421797526747 79.904 > 11 12 Br 0.47715640697285 0.17398698365888 0.23421797526747 79.904 > 12 13 Br 0.03016391001937 0.84065365032555 0.40088464193413 79.904 > 1 14 Br 0.81048974030618 0.96983608998063 0.40088464193413 79.904 > 2 15 Br 0.15934634967445 0.18951025969382 0.40088464193413 79.904 > 3 16 Br 0.50732031699222 0.36349724335270 0.43244869139920 79.904 > 4 17 Br 0.85617692636049 0.49267968300778 0.43244869139920 79.904 > 5 18 Br 0.63650275664730 0.14382307363951 0.43244869139920 79.904 > 6 19 Br 0.96983608998063 0.15934634967445 0.59911535806587 79.904 > 7 20 Br 0.18951025969382 0.03016391001937 0.59911535806587 79.904 > 8 21 Br 0.84065365032555 0.81048974030618 0.59911535806587 79.904 > 9 22 Br 0.49267968300778 0.63650275664730 0.56755130860080 79.904 > 10 23 Br 0.36349724335270 0.85617692636049 0.56755130860080 79.904 > 11 24 Br 0.14382307363951 0.50732031699222 0.56755130860080 79.904 > 12 25 Br 0.69683057668603 0.17398698365888 0.73421797526747 79.904 > 1 26 Br 0.47715640697285 0.30316942331397 0.73421797526747 79.904 > 2 27 Br 0.82601301634112 0.52284359302715 0.73421797526747 79.904 > 3 28 Br 0.17398698365888 0.69683057668603 0.76578202473253 79.904 > 4 29 Br 0.52284359302715 0.82601301634112 0.76578202473253 79.904 > 5 30 Br 0.30316942331397 0.47715640697285 0.76578202473253 79.904 > 6 31 Br 0.63650275664730 0.49267968300778 0.93244869139920 79.904 > 7 32 Br 0.85617692636049 0.36349724335270 0.93244869139920 79.904 > 8 33 Br 0.50732031699222 0.14382307363951 0.93244869139920 79.904 > 9 34 Br 0.15934634967445 0.96983608998063 0.90088464193413 79.904 > 10 35 Br 0.03016391001937 0.18951025969382 0.90088464193413 79.904 > 11 36 Br 0.81048974030618 0.84065365032555 0.90088464193413 79.904 > 12 *37 Rb 0.28858407602795 0.95525074269462 0.08333333333333 85.468 > 13 38 Rb 0.66666666666667 0.71141592397205 0.08333333333333 85.468 > 14 39 Rb 0.04474925730538 0.33333333333333 0.08333333333333 85.468 > 15 40 Rb 0.37808259063871 0.37808259063871 0.25000000000000 85.468 > 16 41 Rb 0.00000000000000 0.62191740936129 0.25000000000000 85.468 > 17 42 Rb 0.62191740936129 0.00000000000000 0.25000000000000 85.468 > 18 *43 Rb 0.33333333333333 0.66666666666667 0.41666666666667 85.468 > 19 44 Rb 0.33333333333333 0.66666666666667 0.91666666666667 85.468 > 20 45 Rb 0.95525074269462 0.28858407602795 0.41666666666667 85.468 > 13 46 Rb 0.33333333333333 0.04474925730538 0.41666666666667 85.468 > 14 47 Rb 0.71141592397205 0.66666666666667 0.41666666666667 85.468 > 15 48 Rb 0.04474925730538 0.71141592397205 0.58333333333333 85.468 > 16 49 Rb 0.66666666666667 0.95525074269462 0.58333333333333 85.468 > 17 50 Rb 0.28858407602795 0.33333333333333 0.58333333333333 85.468 > 18 51 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 19 52 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 20 53 Rb 0.62191740936129 0.62191740936129 0.75000000000000 85.468 > 13 54 Rb 0.00000000000000 0.37808259063871 0.75000000000000 85.468 > 14 55 Rb 0.37808259063871 0.00000000000000 0.75000000000000 85.468 > 15 56 Rb 0.71141592397205 0.04474925730538 0.91666666666667 85.468 > 16 57 Rb 0.33333333333333 0.28858407602795 0.91666666666667 85.468 > 17 58 Rb 0.95525074269462 0.66666666666667 0.91666666666667 85.468 > 18 59 Rb 0.66666666666667 0.33333333333333 0.08333333333333 85.468 > 19 60 Rb 0.66666666666667 0.33333333333333 0.58333333333333 85.468 > 20 *61 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 21 62 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 22 63 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 21 64 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 22 65 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 21 66 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0284989 0.0000000 0.0000000 0.0000000 3.0284989 0.0000000 0.0000000 0.0000000 3.0193589 -------------------------- Born effective charges -------------------------- 1 Br -1.1275413 0.1582066 0.1451227 0.2027994 -1.2480118 -0.2320742 0.1318294 -0.2057693 -1.2316105 2 Br -1.3742143 -0.0603826 -0.2735435 -0.0157899 -1.0013387 -0.0096428 -0.2441161 -0.0112830 -1.2316105 3 Br -1.0615740 -0.1647131 0.1284208 -0.1201204 -1.3139791 0.2417171 0.1122867 0.2170522 -1.2316105 4 Br -1.3742143 0.0603826 0.2735435 0.0157899 -1.0013387 -0.0096428 0.2441161 -0.0112830 -1.2316105 5 Br -1.1275413 -0.1582066 -0.1451227 -0.2027994 -1.2480118 -0.2320742 -0.1318294 -0.2057693 -1.2316105 6 Br -1.0615740 0.1647131 -0.1284208 0.1201204 -1.3139791 0.2417171 -0.1122867 0.2170522 -1.2316105 7 Br -1.1275413 0.1582066 0.1451227 0.2027994 -1.2480118 -0.2320742 0.1318294 -0.2057693 -1.2316105 8 Br -1.3742143 -0.0603826 -0.2735435 -0.0157899 -1.0013387 -0.0096428 -0.2441161 -0.0112830 -1.2316105 9 Br -1.0615740 -0.1647131 0.1284208 -0.1201204 -1.3139791 0.2417171 0.1122867 0.2170522 -1.2316105 10 Br -1.3742143 0.0603826 0.2735435 0.0157899 -1.0013387 -0.0096428 0.2441161 -0.0112830 -1.2316105 11 Br -1.0615740 0.1647131 -0.1284208 0.1201204 -1.3139791 0.2417171 -0.1122867 0.2170522 -1.2316105 12 Br -1.1275413 -0.1582066 -0.1451227 -0.2027994 -1.2480118 -0.2320742 -0.1318294 -0.2057693 -1.2316105 13 Rb 1.3427285 -0.0842148 0.1709444 -0.0842148 1.2454856 -0.0986948 0.1506630 -0.0869854 1.1444608 14 Rb 1.3427285 0.0842148 -0.1709444 0.0842148 1.2454856 -0.0986948 -0.1506630 -0.0869854 1.1444608 15 Rb 1.1968642 0.0000000 0.0000000 0.0000000 1.3913500 0.1973896 -0.0000000 0.1739707 1.1444608 16 Rb 1.3427285 -0.0842148 0.1709444 -0.0842148 1.2454856 -0.0986948 0.1506630 -0.0869854 1.1444608 17 Rb 1.3427285 0.0842148 -0.1709444 0.0842148 1.2454856 -0.0986948 -0.1506630 -0.0869854 1.1444608 18 Rb 1.1968642 0.0000000 0.0000000 0.0000000 1.3913500 0.1973896 -0.0000000 0.1739707 1.1444608 19 Rb 0.9273519 -0.0000000 -0.0000000 0.0000000 0.9273519 0.0000000 -0.0000000 0.0000000 1.6232648 20 Rb 0.9273519 -0.0000000 -0.0000000 0.0000000 0.9273519 0.0000000 -0.0000000 0.0000000 1.6232648 21 Cd 2.3169861 0.0528489 -0.0000000 -0.0528489 2.3169861 0.0000000 -0.0000000 0.0000000 2.3330158 22 Cd 2.3169861 -0.0528489 -0.0000000 0.0528489 2.3169861 0.0000000 -0.0000000 0.0000000 2.3330158 ---------------------------------------------------------------------------- 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: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 293 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.301 Solver_block: 200 / 240 - Time: 0.317 Solver_block: 240 / 240 - Time: 0.144 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.773 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 293 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:02:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:02:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.480222890032304 3.741358429968917 5.416463779999993 b -6.480222890032291 3.741358429968917 5.416463779999993 c 0.000000000000006 -7.482716859937846 5.416463779999993 Atomic positions (fractional): 1 Br 0.43104855195350 0.21137438224032 0.56023099160859 79.904 2 Br 0.21137438224032 0.56023099160859 0.43104855195350 79.904 3 Br 0.56023099160859 0.43104855195350 0.21137438224031 79.904 4 Br 0.93976900839141 0.28862561775968 0.06895144804650 79.904 5 Br 0.28862561775968 0.06895144804650 0.93976900839141 79.904 6 Br 0.06895144804650 0.93976900839141 0.28862561775968 79.904 7 Br 0.56895144804650 0.78862561775969 0.43976900839141 79.904 8 Br 0.78862561775969 0.43976900839141 0.56895144804650 79.904 9 Br 0.43976900839141 0.56895144804650 0.78862561775968 79.904 10 Br 0.06023099160859 0.71137438224032 0.93104855195350 79.904 11 Br 0.93104855195350 0.06023099160859 0.71137438224032 79.904 12 Br 0.71137438224032 0.93104855195350 0.06023099160859 79.904 13 Rb 0.37191740936129 0.75000000000000 0.12808259063871 85.468 14 Rb 0.75000000000000 0.12808259063871 0.37191740936129 85.468 15 Rb 0.12808259063871 0.37191740936129 0.75000000000000 85.468 16 Rb 0.62808259063871 0.25000000000000 0.87191740936129 85.468 17 Rb 0.25000000000000 0.87191740936129 0.62808259063871 85.468 18 Rb 0.87191740936129 0.62808259063871 0.25000000000000 85.468 19 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 20 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 21 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 22 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.960445780064596 0.000000000000000 0.000000000000000 b -6.480222890032298 11.224075289906764 0.000000000000000 c 0.000000000000000 0.000000000000000 16.249391339999995 Atomic positions (fractional): 1 Br 0.36349724335270 0.50732031699222 0.06755130860080 79.904 > 1 2 Br 0.14382307363951 0.63650275664730 0.06755130860080 79.904 > 2 3 Br 0.49267968300778 0.85617692636049 0.06755130860080 79.904 > 3 4 Br 0.84065365032555 0.03016391001937 0.09911535806586 79.904 > 4 5 Br 0.18951025969382 0.15934634967445 0.09911535806586 79.904 > 5 6 Br 0.96983608998063 0.81048974030618 0.09911535806586 79.904 > 6 7 Br 0.30316942331397 0.82601301634112 0.26578202473253 79.904 > 7 8 Br 0.52284359302715 0.69683057668603 0.26578202473253 79.904 > 8 9 Br 0.17398698365888 0.47715640697285 0.26578202473253 79.904 > 9 10 Br 0.82601301634112 0.30316942331397 0.23421797526747 79.904 > 10 11 Br 0.69683057668603 0.52284359302715 0.23421797526747 79.904 > 11 12 Br 0.47715640697285 0.17398698365888 0.23421797526747 79.904 > 12 13 Br 0.03016391001937 0.84065365032555 0.40088464193413 79.904 > 1 14 Br 0.81048974030618 0.96983608998063 0.40088464193413 79.904 > 2 15 Br 0.15934634967445 0.18951025969382 0.40088464193413 79.904 > 3 16 Br 0.50732031699222 0.36349724335270 0.43244869139920 79.904 > 4 17 Br 0.85617692636049 0.49267968300778 0.43244869139920 79.904 > 5 18 Br 0.63650275664730 0.14382307363951 0.43244869139920 79.904 > 6 19 Br 0.96983608998063 0.15934634967445 0.59911535806587 79.904 > 7 20 Br 0.18951025969382 0.03016391001937 0.59911535806587 79.904 > 8 21 Br 0.84065365032555 0.81048974030618 0.59911535806587 79.904 > 9 22 Br 0.49267968300778 0.63650275664730 0.56755130860080 79.904 > 10 23 Br 0.36349724335270 0.85617692636049 0.56755130860080 79.904 > 11 24 Br 0.14382307363951 0.50732031699222 0.56755130860080 79.904 > 12 25 Br 0.69683057668603 0.17398698365888 0.73421797526747 79.904 > 1 26 Br 0.47715640697285 0.30316942331397 0.73421797526747 79.904 > 2 27 Br 0.82601301634112 0.52284359302715 0.73421797526747 79.904 > 3 28 Br 0.17398698365888 0.69683057668603 0.76578202473253 79.904 > 4 29 Br 0.52284359302715 0.82601301634112 0.76578202473253 79.904 > 5 30 Br 0.30316942331397 0.47715640697285 0.76578202473253 79.904 > 6 31 Br 0.63650275664730 0.49267968300778 0.93244869139920 79.904 > 7 32 Br 0.85617692636049 0.36349724335270 0.93244869139920 79.904 > 8 33 Br 0.50732031699222 0.14382307363951 0.93244869139920 79.904 > 9 34 Br 0.15934634967445 0.96983608998063 0.90088464193413 79.904 > 10 35 Br 0.03016391001937 0.18951025969382 0.90088464193413 79.904 > 11 36 Br 0.81048974030618 0.84065365032555 0.90088464193413 79.904 > 12 37 Rb 0.28858407602795 0.95525074269462 0.08333333333333 85.468 > 37 38 Rb 0.66666666666667 0.71141592397205 0.08333333333333 85.468 > 38 39 Rb 0.04474925730538 0.33333333333333 0.08333333333333 85.468 > 39 40 Rb 0.37808259063871 0.37808259063871 0.25000000000000 85.468 > 40 41 Rb 0.00000000000000 0.62191740936129 0.25000000000000 85.468 > 41 42 Rb 0.62191740936129 0.00000000000000 0.25000000000000 85.468 > 42 43 Rb 0.33333333333333 0.66666666666667 0.41666666666667 85.468 > 43 44 Rb 0.33333333333333 0.66666666666667 0.91666666666667 85.468 > 44 45 Rb 0.95525074269462 0.28858407602795 0.41666666666667 85.468 > 37 46 Rb 0.33333333333333 0.04474925730538 0.41666666666667 85.468 > 38 47 Rb 0.71141592397205 0.66666666666667 0.41666666666667 85.468 > 39 48 Rb 0.04474925730538 0.71141592397205 0.58333333333333 85.468 > 40 49 Rb 0.66666666666667 0.95525074269462 0.58333333333333 85.468 > 41 50 Rb 0.28858407602795 0.33333333333333 0.58333333333333 85.468 > 42 51 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 43 52 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 44 53 Rb 0.62191740936129 0.62191740936129 0.75000000000000 85.468 > 37 54 Rb 0.00000000000000 0.37808259063871 0.75000000000000 85.468 > 38 55 Rb 0.37808259063871 0.00000000000000 0.75000000000000 85.468 > 39 56 Rb 0.71141592397205 0.04474925730538 0.91666666666667 85.468 > 40 57 Rb 0.33333333333333 0.28858407602795 0.91666666666667 85.468 > 41 58 Rb 0.95525074269462 0.66666666666667 0.91666666666667 85.468 > 42 59 Rb 0.66666666666667 0.33333333333333 0.08333333333333 85.468 > 43 60 Rb 0.66666666666667 0.33333333333333 0.58333333333333 85.468 > 44 61 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 61 62 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 62 63 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 61 64 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 62 65 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 61 66 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0284989 0.0000000 0.0000000 0.0000000 3.0284989 0.0000000 0.0000000 0.0000000 3.0193589 -------------------------- Born effective charges -------------------------- 1 Br -1.1275413 0.1582066 0.1451227 0.2027994 -1.2480118 -0.2320742 0.1318294 -0.2057693 -1.2316105 2 Br -1.3742143 -0.0603826 -0.2735435 -0.0157899 -1.0013387 -0.0096428 -0.2441161 -0.0112830 -1.2316105 3 Br -1.0615740 -0.1647131 0.1284208 -0.1201204 -1.3139791 0.2417171 0.1122867 0.2170522 -1.2316105 4 Br -1.3742143 0.0603826 0.2735435 0.0157899 -1.0013387 -0.0096428 0.2441161 -0.0112830 -1.2316105 5 Br -1.1275413 -0.1582066 -0.1451227 -0.2027994 -1.2480118 -0.2320742 -0.1318294 -0.2057693 -1.2316105 6 Br -1.0615740 0.1647131 -0.1284208 0.1201204 -1.3139791 0.2417171 -0.1122867 0.2170522 -1.2316105 7 Br -1.1275413 0.1582066 0.1451227 0.2027994 -1.2480118 -0.2320742 0.1318294 -0.2057693 -1.2316105 8 Br -1.3742143 -0.0603826 -0.2735435 -0.0157899 -1.0013387 -0.0096428 -0.2441161 -0.0112830 -1.2316105 9 Br -1.0615740 -0.1647131 0.1284208 -0.1201204 -1.3139791 0.2417171 0.1122867 0.2170522 -1.2316105 10 Br -1.3742143 0.0603826 0.2735435 0.0157899 -1.0013387 -0.0096428 0.2441161 -0.0112830 -1.2316105 11 Br -1.0615740 0.1647131 -0.1284208 0.1201204 -1.3139791 0.2417171 -0.1122867 0.2170522 -1.2316105 12 Br -1.1275413 -0.1582066 -0.1451227 -0.2027994 -1.2480118 -0.2320742 -0.1318294 -0.2057693 -1.2316105 13 Rb 1.3427285 -0.0842148 0.1709444 -0.0842148 1.2454856 -0.0986948 0.1506630 -0.0869854 1.1444608 14 Rb 1.3427285 0.0842148 -0.1709444 0.0842148 1.2454856 -0.0986948 -0.1506630 -0.0869854 1.1444608 15 Rb 1.1968642 0.0000000 0.0000000 0.0000000 1.3913500 0.1973896 -0.0000000 0.1739707 1.1444608 16 Rb 1.3427285 -0.0842148 0.1709444 -0.0842148 1.2454856 -0.0986948 0.1506630 -0.0869854 1.1444608 17 Rb 1.3427285 0.0842148 -0.1709444 0.0842148 1.2454856 -0.0986948 -0.1506630 -0.0869854 1.1444608 18 Rb 1.1968642 0.0000000 0.0000000 0.0000000 1.3913500 0.1973896 -0.0000000 0.1739707 1.1444608 19 Rb 0.9273519 -0.0000000 -0.0000000 0.0000000 0.9273519 0.0000000 -0.0000000 0.0000000 1.6232648 20 Rb 0.9273519 -0.0000000 -0.0000000 0.0000000 0.9273519 0.0000000 -0.0000000 0.0000000 1.6232648 21 Cd 2.3169861 0.0528489 -0.0000000 -0.0528489 2.3169861 0.0000000 -0.0000000 0.0000000 2.3330158 22 Cd 2.3169861 -0.0528489 -0.0000000 0.0528489 2.3169861 0.0000000 -0.0000000 0.0000000 2.3330158 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zxy) 0.00000000 (zxy) 0.00000000 (zyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:02:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:02:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.480222890032304 3.741358429968917 5.416463779999993 b -6.480222890032291 3.741358429968917 5.416463779999993 c 0.000000000000006 -7.482716859937846 5.416463779999993 Atomic positions (fractional): 1 Br 0.43104855195350 0.21137438224032 0.56023099160859 79.904 2 Br 0.21137438224032 0.56023099160859 0.43104855195350 79.904 3 Br 0.56023099160859 0.43104855195350 0.21137438224031 79.904 4 Br 0.93976900839141 0.28862561775968 0.06895144804650 79.904 5 Br 0.28862561775968 0.06895144804650 0.93976900839141 79.904 6 Br 0.06895144804650 0.93976900839141 0.28862561775968 79.904 7 Br 0.56895144804650 0.78862561775969 0.43976900839141 79.904 8 Br 0.78862561775969 0.43976900839141 0.56895144804650 79.904 9 Br 0.43976900839141 0.56895144804650 0.78862561775968 79.904 10 Br 0.06023099160859 0.71137438224032 0.93104855195350 79.904 11 Br 0.93104855195350 0.06023099160859 0.71137438224032 79.904 12 Br 0.71137438224032 0.93104855195350 0.06023099160859 79.904 13 Rb 0.37191740936129 0.75000000000000 0.12808259063871 85.468 14 Rb 0.75000000000000 0.12808259063871 0.37191740936129 85.468 15 Rb 0.12808259063871 0.37191740936129 0.75000000000000 85.468 16 Rb 0.62808259063871 0.25000000000000 0.87191740936129 85.468 17 Rb 0.25000000000000 0.87191740936129 0.62808259063871 85.468 18 Rb 0.87191740936129 0.62808259063871 0.25000000000000 85.468 19 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 20 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 21 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 22 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.960445780064596 0.000000000000000 0.000000000000000 b -6.480222890032298 11.224075289906764 0.000000000000000 c 0.000000000000000 0.000000000000000 16.249391339999995 Atomic positions (fractional): 1 Br 0.36349724335270 0.50732031699222 0.06755130860080 79.904 > 1 2 Br 0.14382307363951 0.63650275664730 0.06755130860080 79.904 > 2 3 Br 0.49267968300778 0.85617692636049 0.06755130860080 79.904 > 3 4 Br 0.84065365032555 0.03016391001937 0.09911535806586 79.904 > 4 5 Br 0.18951025969382 0.15934634967445 0.09911535806586 79.904 > 5 6 Br 0.96983608998063 0.81048974030618 0.09911535806586 79.904 > 6 7 Br 0.30316942331397 0.82601301634112 0.26578202473253 79.904 > 7 8 Br 0.52284359302715 0.69683057668603 0.26578202473253 79.904 > 8 9 Br 0.17398698365888 0.47715640697285 0.26578202473253 79.904 > 9 10 Br 0.82601301634112 0.30316942331397 0.23421797526747 79.904 > 10 11 Br 0.69683057668603 0.52284359302715 0.23421797526747 79.904 > 11 12 Br 0.47715640697285 0.17398698365888 0.23421797526747 79.904 > 12 13 Br 0.03016391001937 0.84065365032555 0.40088464193413 79.904 > 1 14 Br 0.81048974030618 0.96983608998063 0.40088464193413 79.904 > 2 15 Br 0.15934634967445 0.18951025969382 0.40088464193413 79.904 > 3 16 Br 0.50732031699222 0.36349724335270 0.43244869139920 79.904 > 4 17 Br 0.85617692636049 0.49267968300778 0.43244869139920 79.904 > 5 18 Br 0.63650275664730 0.14382307363951 0.43244869139920 79.904 > 6 19 Br 0.96983608998063 0.15934634967445 0.59911535806587 79.904 > 7 20 Br 0.18951025969382 0.03016391001937 0.59911535806587 79.904 > 8 21 Br 0.84065365032555 0.81048974030618 0.59911535806587 79.904 > 9 22 Br 0.49267968300778 0.63650275664730 0.56755130860080 79.904 > 10 23 Br 0.36349724335270 0.85617692636049 0.56755130860080 79.904 > 11 24 Br 0.14382307363951 0.50732031699222 0.56755130860080 79.904 > 12 25 Br 0.69683057668603 0.17398698365888 0.73421797526747 79.904 > 1 26 Br 0.47715640697285 0.30316942331397 0.73421797526747 79.904 > 2 27 Br 0.82601301634112 0.52284359302715 0.73421797526747 79.904 > 3 28 Br 0.17398698365888 0.69683057668603 0.76578202473253 79.904 > 4 29 Br 0.52284359302715 0.82601301634112 0.76578202473253 79.904 > 5 30 Br 0.30316942331397 0.47715640697285 0.76578202473253 79.904 > 6 31 Br 0.63650275664730 0.49267968300778 0.93244869139920 79.904 > 7 32 Br 0.85617692636049 0.36349724335270 0.93244869139920 79.904 > 8 33 Br 0.50732031699222 0.14382307363951 0.93244869139920 79.904 > 9 34 Br 0.15934634967445 0.96983608998063 0.90088464193413 79.904 > 10 35 Br 0.03016391001937 0.18951025969382 0.90088464193413 79.904 > 11 36 Br 0.81048974030618 0.84065365032555 0.90088464193413 79.904 > 12 37 Rb 0.28858407602795 0.95525074269462 0.08333333333333 85.468 > 37 38 Rb 0.66666666666667 0.71141592397205 0.08333333333333 85.468 > 38 39 Rb 0.04474925730538 0.33333333333333 0.08333333333333 85.468 > 39 40 Rb 0.37808259063871 0.37808259063871 0.25000000000000 85.468 > 40 41 Rb 0.00000000000000 0.62191740936129 0.25000000000000 85.468 > 41 42 Rb 0.62191740936129 0.00000000000000 0.25000000000000 85.468 > 42 43 Rb 0.33333333333333 0.66666666666667 0.41666666666667 85.468 > 43 44 Rb 0.33333333333333 0.66666666666667 0.91666666666667 85.468 > 44 45 Rb 0.95525074269462 0.28858407602795 0.41666666666667 85.468 > 37 46 Rb 0.33333333333333 0.04474925730538 0.41666666666667 85.468 > 38 47 Rb 0.71141592397205 0.66666666666667 0.41666666666667 85.468 > 39 48 Rb 0.04474925730538 0.71141592397205 0.58333333333333 85.468 > 40 49 Rb 0.66666666666667 0.95525074269462 0.58333333333333 85.468 > 41 50 Rb 0.28858407602795 0.33333333333333 0.58333333333333 85.468 > 42 51 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 43 52 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 44 53 Rb 0.62191740936129 0.62191740936129 0.75000000000000 85.468 > 37 54 Rb 0.00000000000000 0.37808259063871 0.75000000000000 85.468 > 38 55 Rb 0.37808259063871 0.00000000000000 0.75000000000000 85.468 > 39 56 Rb 0.71141592397205 0.04474925730538 0.91666666666667 85.468 > 40 57 Rb 0.33333333333333 0.28858407602795 0.91666666666667 85.468 > 41 58 Rb 0.95525074269462 0.66666666666667 0.91666666666667 85.468 > 42 59 Rb 0.66666666666667 0.33333333333333 0.08333333333333 85.468 > 43 60 Rb 0.66666666666667 0.33333333333333 0.58333333333333 85.468 > 44 61 Cd 0.33333333333333 0.66666666666667 0.16666666666667 112.411 > 61 62 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 62 63 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 61 64 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 62 65 Cd 0.66666666666667 0.33333333333333 0.83333333333333 112.411 > 61 66 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0284989 0.0000000 0.0000000 0.0000000 3.0284989 0.0000000 0.0000000 0.0000000 3.0193589 -------------------------- Born effective charges -------------------------- 1 Br -1.1275413 0.1582066 0.1451227 0.2027994 -1.2480118 -0.2320742 0.1318294 -0.2057693 -1.2316105 2 Br -1.3742143 -0.0603826 -0.2735435 -0.0157899 -1.0013387 -0.0096428 -0.2441161 -0.0112830 -1.2316105 3 Br -1.0615740 -0.1647131 0.1284208 -0.1201204 -1.3139791 0.2417171 0.1122867 0.2170522 -1.2316105 4 Br -1.3742143 0.0603826 0.2735435 0.0157899 -1.0013387 -0.0096428 0.2441161 -0.0112830 -1.2316105 5 Br -1.1275413 -0.1582066 -0.1451227 -0.2027994 -1.2480118 -0.2320742 -0.1318294 -0.2057693 -1.2316105 6 Br -1.0615740 0.1647131 -0.1284208 0.1201204 -1.3139791 0.2417171 -0.1122867 0.2170522 -1.2316105 7 Br -1.1275413 0.1582066 0.1451227 0.2027994 -1.2480118 -0.2320742 0.1318294 -0.2057693 -1.2316105 8 Br -1.3742143 -0.0603826 -0.2735435 -0.0157899 -1.0013387 -0.0096428 -0.2441161 -0.0112830 -1.2316105 9 Br -1.0615740 -0.1647131 0.1284208 -0.1201204 -1.3139791 0.2417171 0.1122867 0.2170522 -1.2316105 10 Br -1.3742143 0.0603826 0.2735435 0.0157899 -1.0013387 -0.0096428 0.2441161 -0.0112830 -1.2316105 11 Br -1.0615740 0.1647131 -0.1284208 0.1201204 -1.3139791 0.2417171 -0.1122867 0.2170522 -1.2316105 12 Br -1.1275413 -0.1582066 -0.1451227 -0.2027994 -1.2480118 -0.2320742 -0.1318294 -0.2057693 -1.2316105 13 Rb 1.3427285 -0.0842148 0.1709444 -0.0842148 1.2454856 -0.0986948 0.1506630 -0.0869854 1.1444608 14 Rb 1.3427285 0.0842148 -0.1709444 0.0842148 1.2454856 -0.0986948 -0.1506630 -0.0869854 1.1444608 15 Rb 1.1968642 0.0000000 0.0000000 0.0000000 1.3913500 0.1973896 -0.0000000 0.1739707 1.1444608 16 Rb 1.3427285 -0.0842148 0.1709444 -0.0842148 1.2454856 -0.0986948 0.1506630 -0.0869854 1.1444608 17 Rb 1.3427285 0.0842148 -0.1709444 0.0842148 1.2454856 -0.0986948 -0.1506630 -0.0869854 1.1444608 18 Rb 1.1968642 0.0000000 0.0000000 0.0000000 1.3913500 0.1973896 -0.0000000 0.1739707 1.1444608 19 Rb 0.9273519 -0.0000000 -0.0000000 0.0000000 0.9273519 0.0000000 -0.0000000 0.0000000 1.6232648 20 Rb 0.9273519 -0.0000000 -0.0000000 0.0000000 0.9273519 0.0000000 -0.0000000 0.0000000 1.6232648 21 Cd 2.3169861 0.0528489 -0.0000000 -0.0528489 2.3169861 0.0000000 -0.0000000 0.0000000 2.3330158 22 Cd 2.3169861 -0.0528489 -0.0000000 0.0528489 2.3169861 0.0000000 -0.0000000 0.0000000 2.3330158 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zxy) 0.00000000 (zxy) 0.00000000 (zyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 5 5 5 ] 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: 0.45, Number of G-points: 299, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/19) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 19 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 0.667 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.905 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/19) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 9.672 5.584 8.695) 14.153 0.336 ( 10.697 6.176 8.246) 14.852 0.529 ( 15.382 8.881 15.820) 23.785 0.717 ( 3.254 1.879 1.473) 4.036 0.733 ( 1.843 1.064 6.131) 6.490 1.141 ( -2.680 -1.548 -0.850) 3.210 1.309 ( -3.380 -1.951 0.958) 4.019 1.315 ( -1.282 -0.740 -1.856) 2.373 1.330 ( -1.036 -0.598 -6.664) 6.771 1.385 ( -1.384 -0.799 -2.979) 3.381 1.405 ( -2.424 -1.400 -2.233) 3.581 1.452 ( -0.649 -0.375 1.635) 1.799 1.477 ( 1.000 0.577 0.780) 1.393 1.497 ( -1.350 -0.779 -7.247) 7.413 1.537 ( -1.752 -1.012 -1.069) 2.288 1.578 ( -1.337 -0.772 1.892) 2.442 1.605 ( 0.120 0.069 -1.794) 1.799 1.631 ( -0.252 -0.145 3.800) 3.811 1.643 ( -0.709 -0.409 -0.552) 0.987 1.694 ( 0.451 0.261 4.102) 4.135 1.745 ( 0.620 0.358 -1.282) 1.468 1.793 ( -0.697 -0.403 -2.062) 2.214 1.830 ( -0.611 -0.353 2.745) 2.834 1.861 ( 0.485 0.280 -1.986) 2.064 1.864 ( 2.129 1.229 0.229) 2.469 1.896 ( -1.113 -0.643 0.942) 1.594 1.911 ( 0.103 0.060 2.338) 2.341 1.981 ( 2.878 1.662 0.580) 3.374 2.056 ( 0.045 0.026 3.316) 3.316 2.072 ( 1.296 0.748 0.333) 1.533 2.201 ( -2.134 -1.232 -0.508) 2.516 2.227 ( 0.954 0.551 -1.339) 1.734 2.250 ( 0.571 0.330 -0.770) 1.014 2.293 ( -2.976 -1.718 -1.661) 3.817 2.312 ( -2.007 -1.159 -3.019) 3.806 2.326 ( -2.768 -1.598 -3.615) 4.825 2.389 ( -1.537 -0.887 -5.955) 6.214 2.399 ( 0.379 0.219 -1.043) 1.131 2.469 ( -0.332 -0.192 -1.766) 1.807 2.475 ( 1.056 0.610 0.880) 1.504 2.538 ( 1.558 0.899 -2.497) 3.078 2.574 ( 0.141 0.082 1.385) 1.395 2.590 ( 3.284 1.896 -6.648) 7.654 2.596 ( -1.801 -1.040 -0.183) 2.088 2.688 ( 3.278 1.892 1.165) 3.960 2.710 ( 1.095 0.632 3.466) 3.690 2.757 ( -2.274 -1.313 -2.613) 3.704 2.771 ( 0.642 0.371 2.159) 2.283 2.852 ( -1.590 -0.918 -0.201) 1.847 2.891 ( -0.661 -0.381 -3.074) 3.168 2.972 ( 0.239 0.138 2.445) 2.461 2.988 ( -0.304 -0.175 -2.091) 2.120 3.070 ( -0.139 -0.080 -0.083) 0.180 3.070 ( 3.277 1.892 -3.477) 5.139 3.121 ( -2.120 -1.224 0.429) 2.485 3.161 ( 2.431 1.404 1.228) 3.064 3.464 ( -9.316 -5.378 14.456) 18.019 3.512 ( 0.455 0.263 -6.017) 6.040 3.732 ( 3.413 1.971 2.631) 4.739 3.816 ( -0.650 -0.375 2.033) 2.167 3.909 ( -0.480 -0.277 2.315) 2.381 3.911 ( 1.840 1.062 -1.515) 2.609 3.922 ( 0.307 0.177 1.917) 1.950 3.958 ( 2.911 1.681 4.060) 5.271 3.961 ( -0.074 -0.043 -0.126) 0.152 4.356 ( -1.425 -0.823 -2.359) 2.877 ======================= Grid point 2 (3/19) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 8.244 4.759 7.257) 11.970 0.624 ( 7.742 4.470 6.460) 11.030 0.770 ( -0.467 -0.270 -1.464) 1.561 0.791 ( -3.018 -1.743 -0.499) 3.521 1.001 ( 12.397 7.158 12.060) 18.718 1.104 ( 0.305 0.176 4.504) 4.518 1.218 ( -3.850 -2.223 -1.060) 4.571 1.259 ( -2.527 -1.459 -5.343) 6.088 1.292 ( -1.953 -1.127 2.519) 3.381 1.298 ( 0.306 0.177 -5.160) 5.172 1.325 ( -1.229 -0.709 -2.429) 2.813 1.365 ( -2.178 -1.258 -6.099) 6.598 1.451 ( -1.118 -0.646 0.711) 1.474 1.471 ( -2.278 -1.315 -1.156) 2.874 1.514 ( 1.478 0.853 -0.360) 1.744 1.565 ( -1.080 -0.624 -0.811) 1.488 1.565 ( -1.342 -0.775 0.798) 1.744 1.570 ( -3.489 -2.014 -3.299) 5.207 1.694 ( 1.192 0.688 4.133) 4.356 1.749 ( 1.019 0.588 0.981) 1.532 1.756 ( 1.198 0.692 -0.565) 1.495 1.762 ( -0.214 -0.123 3.285) 3.295 1.770 ( -1.661 -0.959 -3.133) 3.674 1.827 ( -2.187 -1.262 -2.811) 3.779 1.937 ( 2.276 1.314 3.522) 4.394 1.948 ( 4.358 2.516 0.465) 5.054 2.002 ( 1.854 1.070 3.274) 3.912 2.025 ( -0.079 -0.046 -2.232) 2.233 2.068 ( -2.066 -1.193 1.537) 2.838 2.101 ( -0.213 -0.123 4.128) 4.136 2.135 ( -1.235 -0.713 -1.379) 1.983 2.192 ( -1.160 -0.670 -4.464) 4.661 2.195 ( -2.260 -1.305 -0.220) 2.619 2.218 ( -0.565 -0.326 -3.585) 3.644 2.261 ( 0.292 0.169 -2.321) 2.345 2.272 ( -2.267 -1.309 -2.199) 3.419 2.350 ( 3.794 2.191 0.761) 4.447 2.409 ( 0.291 0.168 0.370) 0.500 2.453 ( -0.651 -0.376 -0.041) 0.753 2.470 ( -1.864 -1.076 -0.079) 2.154 2.514 ( -1.248 -0.721 -0.883) 1.690 2.531 ( 2.320 1.340 -6.059) 6.625 2.584 ( 0.176 0.102 0.716) 0.745 2.620 ( -2.553 -1.474 -1.456) 3.288 2.685 ( 1.851 1.069 5.924) 6.298 2.773 ( 2.359 1.362 1.598) 3.158 2.805 ( -0.184 -0.106 -3.595) 3.601 2.814 ( -1.566 -0.904 0.983) 2.058 2.814 ( 1.287 0.743 1.472) 2.091 2.831 ( -0.700 -0.404 -0.802) 1.138 2.964 ( 0.961 0.555 -1.193) 1.629 3.001 ( 0.995 0.575 -0.577) 1.286 3.022 ( -3.319 -1.916 0.452) 3.859 3.039 ( -1.198 -0.692 -0.985) 1.699 3.170 ( 2.761 1.594 2.128) 3.833 3.218 ( 0.411 0.237 0.011) 0.474 3.447 ( -5.862 -3.384 8.604) 10.948 3.453 ( 3.037 1.753 -8.040) 8.771 3.797 ( 2.173 1.255 -0.726) 2.612 3.819 ( -1.737 -1.003 2.143) 2.935 3.931 ( 3.334 1.925 -4.241) 5.727 3.934 ( -1.924 -1.111 4.858) 5.342 3.939 ( -0.114 -0.066 1.079) 1.087 3.955 ( -0.308 -0.178 -0.406) 0.540 4.116 ( 4.937 2.850 5.765) 8.108 4.266 ( -3.338 -1.927 -4.310) 5.782 ======================= Grid point 6 (4/19) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( -0.000 7.308 11.351) 13.500 0.456 ( -0.000 8.024 11.177) 13.759 0.742 ( -0.000 -0.890 7.955) 8.004 0.774 ( -0.000 11.253 20.349) 23.253 0.844 ( -0.000 5.026 5.352) 7.342 1.145 ( 0.000 -1.256 -0.768) 1.472 1.201 ( 0.000 -4.550 -6.303) 7.773 1.289 ( 0.000 0.287 -2.722) 2.737 1.310 ( 0.000 -2.241 -7.722) 8.041 1.329 ( 0.000 -1.974 -4.468) 4.884 1.394 ( 0.000 -3.886 -0.056) 3.886 1.408 ( 0.000 -1.291 -2.142) 2.501 1.473 ( 0.000 -0.906 1.387) 1.657 1.501 ( -0.000 0.753 1.575) 1.746 1.533 ( -0.000 0.434 -1.757) 1.810 1.592 ( -0.000 2.042 -2.617) 3.319 1.629 ( 0.000 -0.754 3.251) 3.337 1.629 ( -0.000 1.120 -0.795) 1.373 1.684 ( 0.000 -1.416 -0.816) 1.634 1.686 ( 0.000 -0.741 1.097) 1.324 1.744 ( -0.000 0.479 2.443) 2.489 1.750 ( 0.000 -2.656 -1.735) 3.172 1.822 ( -0.000 1.345 -5.242) 5.412 1.827 ( 0.000 -0.879 -2.146) 2.319 1.893 ( 0.000 -2.166 -1.488) 2.628 1.923 ( -0.000 5.352 4.402) 6.930 1.925 ( 0.000 -3.167 1.679) 3.585 2.009 ( -0.000 1.256 3.671) 3.880 2.077 ( -0.000 1.308 5.217) 5.379 2.108 ( 0.000 -3.671 -1.069) 3.823 2.182 ( 0.000 -2.486 -1.060) 2.702 2.184 ( 0.000 0.227 -2.815) 2.824 2.234 ( -0.000 0.730 -0.751) 1.047 2.255 ( 0.000 0.061 -1.917) 1.918 2.268 ( 0.000 -2.321 -1.914) 3.008 2.339 ( -0.000 2.152 -2.187) 3.068 2.362 ( 0.000 -1.095 -3.388) 3.561 2.398 ( -0.000 2.539 -3.919) 4.669 2.398 ( -0.000 3.061 -1.278) 3.317 2.454 ( 0.000 -1.712 -0.713) 1.855 2.486 ( 0.000 0.210 -4.173) 4.179 2.515 ( 0.000 -1.401 -1.137) 1.804 2.583 ( 0.000 -0.273 0.517) 0.585 2.586 ( 0.000 -3.504 -2.373) 4.232 2.673 ( 0.000 -0.039 -1.582) 1.582 2.737 ( -0.000 3.213 3.648) 4.861 2.787 ( -0.000 4.090 2.798) 4.956 2.804 ( -0.000 2.431 -4.803) 5.383 2.822 ( 0.000 -4.351 2.292) 4.918 2.886 ( 0.000 0.006 -0.507) 0.507 2.971 ( -0.000 1.072 -2.644) 2.853 2.978 ( -0.000 0.653 -2.552) 2.635 3.073 ( -0.000 1.437 3.818) 4.079 3.074 ( 0.000 -1.605 0.569) 1.703 3.098 ( 0.000 -1.742 0.062) 1.743 3.189 ( -0.000 1.724 2.158) 2.763 3.418 ( 0.000 0.919 -8.804) 8.852 3.635 ( 0.000 -8.984 8.011) 12.037 3.678 ( -0.000 0.512 1.276) 1.375 3.838 ( -0.000 3.592 -3.313) 4.887 3.916 ( 0.000 -0.641 1.482) 1.614 3.929 ( 0.000 -2.349 2.278) 3.272 3.956 ( 0.000 -0.287 -0.145) 0.322 3.990 ( -0.000 2.397 3.522) 4.261 4.025 ( -0.000 3.779 7.574) 8.464 4.333 ( 0.000 -1.740 -2.284) 2.871 ======================= Grid point 7 (5/19) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 3.532 5.063 8.481) 10.490 0.678 ( 4.491 5.331 8.963) 11.355 0.817 ( -4.673 -1.389 5.426) 7.295 0.860 ( -6.188 0.062 -0.781) 6.238 1.083 ( 2.041 2.684 3.835) 5.106 1.123 ( 0.448 -1.746 -7.735) 7.942 1.134 ( 3.262 2.007 6.751) 7.761 1.191 ( 2.192 -1.161 -2.810) 3.748 1.250 ( 0.770 -1.284 -2.833) 3.204 1.308 ( 0.305 0.916 0.468) 1.073 1.353 ( -1.672 -2.372 3.863) 4.831 1.373 ( -2.630 0.273 -1.104) 2.865 1.484 ( -3.110 -0.769 -0.966) 3.346 1.492 ( -1.481 1.282 -0.789) 2.112 1.504 ( 0.336 -1.225 1.595) 2.039 1.554 ( -1.747 0.120 -2.931) 3.414 1.595 ( -2.867 0.587 -0.778) 3.028 1.612 ( -2.892 -1.871 1.206) 3.649 1.678 ( 1.418 -0.799 -1.373) 2.129 1.697 ( 2.373 -0.061 -3.326) 4.086 1.721 ( 0.371 -0.075 -0.725) 0.818 1.756 ( 1.228 1.119 -0.260) 1.682 1.788 ( 0.672 1.448 -1.019) 1.894 1.818 ( -2.102 -2.637 -3.089) 4.573 1.852 ( 4.683 -0.528 -0.030) 4.712 1.945 ( 2.704 -1.056 1.423) 3.233 1.983 ( -1.145 -5.485 -3.584) 6.651 2.022 ( -0.500 -3.132 -0.503) 3.212 2.051 ( 3.159 2.535 2.873) 4.966 2.133 ( 0.102 -1.038 0.257) 1.074 2.168 ( -1.206 0.649 1.316) 1.899 2.193 ( -2.483 1.453 1.250) 3.136 2.232 ( -1.006 1.566 -2.033) 2.756 2.238 ( -1.489 3.352 3.542) 5.099 2.259 ( -2.333 0.659 -1.955) 3.115 2.310 ( 3.220 1.919 1.039) 3.889 2.316 ( -2.030 -2.675 1.857) 3.837 2.391 ( 1.284 -0.568 -2.688) 3.032 2.416 ( 1.747 1.437 -2.647) 3.482 2.449 ( 2.730 2.518 -0.192) 3.719 2.482 ( 1.607 -1.326 -2.690) 3.402 2.489 ( 0.108 -1.119 -0.461) 1.215 2.534 ( 0.620 -0.896 -1.909) 2.198 2.572 ( 2.096 -1.792 -2.729) 3.880 2.686 ( 0.996 -2.692 3.744) 4.718 2.725 ( -0.923 -1.053 -4.760) 4.962 2.795 ( 1.212 0.440 -0.034) 1.290 2.836 ( -1.097 2.506 -0.757) 2.838 2.858 ( -0.553 2.909 3.117) 4.299 2.870 ( -0.910 0.315 -0.583) 1.126 2.953 ( 0.654 1.646 0.443) 1.826 2.971 ( 1.070 1.117 -1.963) 2.499 3.046 ( -1.458 -1.349 0.047) 1.987 3.068 ( -2.058 -1.748 1.146) 2.933 3.158 ( 2.646 0.049 2.274) 3.489 3.218 ( -0.206 -0.637 0.588) 0.891 3.329 ( 1.366 2.183 -8.437) 8.821 3.588 ( -5.015 -4.349 5.898) 8.880 3.749 ( 3.741 -1.648 1.380) 4.315 3.835 ( 1.964 3.726 -4.971) 6.515 3.899 ( -2.899 -2.793 1.812) 4.414 3.937 ( 0.468 0.410 0.564) 0.840 3.952 ( 0.015 -0.617 0.014) 0.617 4.031 ( -2.202 1.205 3.218) 4.081 4.175 ( 1.917 3.935 6.844) 8.125 4.260 ( -3.271 -1.819 -2.822) 4.687 ======================= Grid point 8 (6/19) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -10.646 -2.717 -3.565) 11.551 0.697 ( -10.708 -2.179 -1.884) 11.088 0.744 ( -1.409 -2.605 -0.438) 2.994 0.883 ( -0.469 4.661 6.738) 8.206 1.030 ( -3.890 0.068 -2.551) 4.652 1.077 ( -6.966 -1.816 -3.903) 8.189 1.129 ( 2.788 0.143 -5.029) 5.752 1.232 ( 2.579 0.981 0.432) 2.793 1.276 ( 3.684 -1.016 0.267) 3.831 1.308 ( 2.727 -2.016 2.392) 4.150 1.374 ( -1.439 0.349 4.968) 5.184 1.433 ( 1.299 1.224 3.393) 3.833 1.445 ( 0.554 1.578 -0.011) 1.673 1.492 ( -0.384 3.655 0.651) 3.732 1.533 ( 0.292 -0.054 1.216) 1.252 1.550 ( 0.211 -1.750 1.315) 2.199 1.574 ( 0.864 1.027 0.056) 1.343 1.592 ( -0.196 0.788 2.440) 2.572 1.654 ( 0.591 0.001 -0.730) 0.939 1.697 ( 1.769 -0.167 -2.929) 3.426 1.718 ( 1.233 1.354 -4.192) 4.575 1.734 ( -1.384 -1.045 -0.950) 1.978 1.775 ( 1.912 -1.415 -2.220) 3.253 1.833 ( 2.175 1.517 1.471) 3.033 1.888 ( 0.055 -2.891 -1.378) 3.204 1.916 ( 1.019 -2.954 -0.950) 3.266 1.978 ( 3.816 -0.977 0.950) 4.052 2.011 ( 1.642 -0.669 -0.660) 1.892 2.079 ( -1.458 1.939 -2.004) 3.147 2.116 ( -5.223 -2.155 1.922) 5.968 2.160 ( -1.415 1.454 -2.474) 3.200 2.178 ( 0.129 2.096 2.990) 3.654 2.205 ( 1.171 0.031 -0.634) 1.332 2.256 ( 1.390 1.616 2.827) 3.541 2.311 ( -1.337 0.229 3.447) 3.705 2.350 ( 1.362 0.688 3.405) 3.731 2.357 ( -0.878 -1.301 -0.183) 1.581 2.402 ( 0.165 1.066 -1.673) 1.991 2.418 ( 2.055 0.196 1.154) 2.365 2.442 ( 2.334 0.372 -0.788) 2.491 2.496 ( 2.764 0.127 0.468) 2.806 2.519 ( 4.077 -0.353 -2.558) 4.826 2.556 ( 2.510 0.808 -2.344) 3.528 2.600 ( 2.912 -0.369 5.240) 6.006 2.637 ( -1.684 -1.604 -2.789) 3.631 2.716 ( 1.912 -1.805 -1.578) 3.066 2.762 ( -0.670 -1.327 -1.720) 2.273 2.816 ( -1.597 -0.878 -1.071) 2.114 2.829 ( -2.230 0.083 -1.904) 2.933 2.931 ( 0.046 5.095 2.077) 5.502 2.985 ( 0.100 0.665 1.126) 1.311 3.002 ( 0.714 1.288 0.894) 1.723 3.021 ( -0.662 -0.903 0.909) 1.442 3.046 ( -0.251 -0.029 0.569) 0.623 3.173 ( -1.221 -1.044 -0.756) 1.775 3.199 ( 0.852 -1.717 -0.794) 2.075 3.300 ( 2.528 1.713 -5.962) 6.699 3.562 ( -3.074 -1.846 4.645) 5.868 3.790 ( 1.560 -1.554 0.980) 2.411 3.839 ( -3.337 -1.238 -0.510) 3.596 3.842 ( 2.669 2.926 -4.069) 5.678 3.944 ( -0.585 -0.473 0.115) 0.761 3.952 ( 0.432 0.081 0.327) 0.548 4.024 ( -3.757 -0.083 2.446) 4.483 4.132 ( -6.391 -1.435 -3.087) 7.241 4.297 ( 1.865 1.981 3.675) 4.572 ======================= Grid point 9 (7/19) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -12.997 0.000 0.000) 12.997 0.464 ( -14.367 0.000 0.000) 14.367 0.688 ( -1.433 0.000 0.000) 1.433 0.726 ( -21.388 0.000 0.000) 21.388 0.828 ( -8.800 0.000 0.000) 8.800 1.116 ( 2.706 -0.000 -0.000) 2.706 1.189 ( 8.700 -0.000 -0.000) 8.700 1.300 ( 3.917 -0.000 -0.000) 3.917 1.341 ( 4.545 -0.000 -0.000) 4.545 1.373 ( 3.194 -0.000 -0.000) 3.194 1.396 ( -0.480 0.000 0.000) 0.480 1.448 ( -0.099 0.000 0.000) 0.099 1.475 ( -0.216 0.000 0.000) 0.216 1.531 ( 0.575 -0.000 -0.000) 0.575 1.546 ( 1.877 -0.000 -0.000) 1.877 1.563 ( 0.227 -0.000 -0.000) 0.227 1.569 ( 1.256 -0.000 -0.000) 1.256 1.625 ( -0.087 0.000 0.000) 0.087 1.652 ( -1.160 0.000 0.000) 1.160 1.685 ( -1.064 0.000 0.000) 1.064 1.717 ( 1.990 -0.000 -0.000) 1.990 1.758 ( 3.091 -0.000 -0.000) 3.091 1.785 ( 4.300 -0.000 -0.000) 4.300 1.861 ( -0.224 0.000 0.000) 0.224 1.879 ( -1.294 0.000 0.000) 1.294 1.893 ( 1.634 -0.000 -0.000) 1.634 1.967 ( -6.547 0.000 0.000) 6.547 2.018 ( -0.416 0.000 0.000) 0.416 2.044 ( -4.134 0.000 0.000) 4.134 2.079 ( 2.718 -0.000 -0.000) 2.718 2.180 ( 2.846 -0.000 -0.000) 2.846 2.185 ( 0.825 -0.000 -0.000) 0.825 2.265 ( 4.307 -0.000 -0.000) 4.307 2.301 ( -1.786 0.000 0.000) 1.786 2.304 ( -1.394 0.000 0.000) 1.394 2.336 ( 0.902 -0.000 -0.000) 0.902 2.387 ( 2.347 -0.000 -0.000) 2.347 2.423 ( 1.315 -0.000 -0.000) 1.315 2.460 ( 1.054 -0.000 -0.000) 1.054 2.472 ( 0.896 -0.000 -0.000) 0.896 2.523 ( 0.550 -0.000 -0.000) 0.550 2.572 ( 3.851 -0.000 -0.000) 3.851 2.572 ( -0.778 0.000 0.000) 0.778 2.614 ( 2.703 -0.000 -0.000) 2.703 2.704 ( -1.988 0.000 0.000) 1.988 2.706 ( 5.111 -0.000 -0.000) 5.111 2.731 ( -1.757 0.000 0.000) 1.757 2.767 ( 2.018 -0.000 -0.000) 2.018 2.799 ( -0.141 0.000 0.000) 0.141 2.959 ( -2.325 0.000 0.000) 2.325 2.973 ( -1.607 0.000 0.000) 1.607 3.010 ( -0.389 0.000 0.000) 0.389 3.058 ( 3.777 -0.000 -0.000) 3.777 3.065 ( 1.184 -0.000 -0.000) 1.184 3.167 ( -1.314 0.000 0.000) 1.314 3.170 ( -0.518 0.000 0.000) 0.518 3.270 ( 0.468 -0.000 -0.000) 0.468 3.558 ( -1.010 0.000 0.000) 1.010 3.759 ( -4.920 0.000 0.000) 4.920 3.808 ( 0.892 -0.000 -0.000) 0.892 3.872 ( 2.327 -0.000 -0.000) 2.327 3.930 ( -0.880 0.000 0.000) 0.880 3.958 ( -0.131 0.000 0.000) 0.131 3.979 ( -4.160 0.000 0.000) 4.160 3.991 ( -6.555 0.000 0.000) 6.555 4.356 ( 1.674 -0.000 -0.000) 1.674 ======================= Grid point 12 (8/19) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -0.000 0.283 2.580) 2.595 0.782 ( -0.000 4.576 6.785) 8.184 0.902 ( 0.000 -0.881 -1.652) 1.873 0.987 ( 0.000 -1.291 -3.535) 3.764 1.009 ( -0.000 1.374 11.951) 12.030 1.034 ( 0.000 0.569 -3.242) 3.291 1.138 ( 0.000 -1.174 0.083) 1.177 1.157 ( 0.000 -3.339 -4.594) 5.679 1.292 ( -0.000 2.738 -0.338) 2.759 1.328 ( -0.000 0.780 0.243) 0.817 1.360 ( -0.000 1.750 1.376) 2.226 1.406 ( 0.000 -2.769 5.835) 6.459 1.492 ( -0.000 1.751 -1.272) 2.164 1.497 ( -0.000 0.409 0.504) 0.649 1.528 ( 0.000 -2.026 2.297) 3.062 1.543 ( -0.000 2.389 -3.500) 4.237 1.612 ( -0.000 1.505 -1.264) 1.965 1.618 ( 0.000 -1.188 -0.726) 1.393 1.657 ( -0.000 0.709 -0.029) 0.709 1.674 ( 0.000 -1.400 0.922) 1.676 1.702 ( 0.000 -2.667 -2.453) 3.624 1.731 ( 0.000 -0.866 -3.117) 3.235 1.734 ( -0.000 1.767 -2.476) 3.042 1.782 ( 0.000 -2.073 0.361) 2.104 1.831 ( -0.000 1.382 -0.610) 1.511 1.910 ( 0.000 -0.548 -0.309) 0.629 1.934 ( 0.000 -2.359 -0.559) 2.424 1.983 ( 0.000 -3.468 0.194) 3.473 2.059 ( 0.000 -0.105 -0.555) 0.564 2.133 ( -0.000 0.409 1.954) 1.997 2.198 ( 0.000 -0.555 -3.229) 3.276 2.202 ( -0.000 0.022 0.435) 0.435 2.221 ( 0.000 0.077 -3.391) 3.392 2.282 ( -0.000 4.051 -0.320) 4.063 2.294 ( 0.000 -1.183 3.198) 3.410 2.327 ( 0.000 -2.887 1.608) 3.305 2.336 ( -0.000 2.613 1.520) 3.022 2.355 ( -0.000 0.921 1.572) 1.822 2.388 ( -0.000 1.292 -1.940) 2.331 2.420 ( -0.000 1.954 -2.239) 2.972 2.462 ( 0.000 -1.391 -1.212) 1.844 2.469 ( 0.000 -1.591 0.606) 1.703 2.511 ( -0.000 1.137 -0.235) 1.161 2.545 ( -0.000 -0.550 3.141) 3.189 2.669 ( 0.000 -0.001 -4.655) 4.655 2.715 ( 0.000 -2.764 4.760) 5.504 2.774 ( 0.000 -0.163 -0.874) 0.889 2.819 ( 0.000 0.993 -5.159) 5.254 2.854 ( 0.000 -0.502 -2.682) 2.729 2.913 ( -0.000 3.657 0.118) 3.659 2.981 ( -0.000 2.252 1.644) 2.788 2.984 ( -0.000 1.577 2.737) 3.159 3.054 ( 0.000 -1.389 0.695) 1.554 3.067 ( 0.000 -1.646 -0.026) 1.646 3.171 ( 0.000 -0.533 1.899) 1.972 3.201 ( 0.000 -0.675 -2.235) 2.335 3.254 ( -0.000 0.960 -3.968) 4.083 3.667 ( 0.000 -5.435 5.880) 8.007 3.711 ( -0.000 0.483 0.414) 0.636 3.783 ( -0.000 3.567 -5.697) 6.722 3.923 ( 0.000 -2.604 1.423) 2.968 3.942 ( 0.000 -0.195 -0.354) 0.404 3.943 ( -0.000 0.294 0.429) 0.520 4.088 ( -0.000 1.168 1.318) 1.761 4.250 ( 0.000 -1.268 -1.186) 1.737 4.266 ( -0.000 2.677 4.245) 5.019 ======================= Grid point 13 (9/19) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -1.965 0.000 0.000) 1.965 0.776 ( -8.056 0.000 0.000) 8.056 0.861 ( -9.112 0.000 0.000) 9.112 0.933 ( 4.288 -0.000 -0.000) 4.288 1.039 ( 0.742 -0.000 -0.000) 0.742 1.076 ( -3.129 0.000 0.000) 3.129 1.178 ( -4.835 0.000 0.000) 4.835 1.183 ( 5.634 -0.000 -0.000) 5.634 1.223 ( 6.333 -0.000 -0.000) 6.333 1.264 ( -4.099 0.000 0.000) 4.099 1.423 ( 0.705 -0.000 -0.000) 0.705 1.449 ( -0.130 0.000 0.000) 0.130 1.475 ( -4.708 0.000 0.000) 4.708 1.527 ( 1.204 -0.000 -0.000) 1.204 1.531 ( 2.401 -0.000 -0.000) 2.401 1.533 ( 0.230 -0.000 -0.000) 0.230 1.583 ( -1.906 0.000 0.000) 1.906 1.620 ( 0.832 -0.000 -0.000) 0.832 1.638 ( -1.454 0.000 0.000) 1.454 1.655 ( 2.700 -0.000 -0.000) 2.700 1.678 ( -0.624 0.000 0.000) 0.624 1.724 ( -0.734 0.000 0.000) 0.734 1.761 ( -1.770 0.000 0.000) 1.770 1.782 ( 6.385 -0.000 -0.000) 6.385 1.832 ( 1.297 -0.000 -0.000) 1.297 1.910 ( -1.204 0.000 0.000) 1.204 1.957 ( 4.062 -0.000 -0.000) 4.062 1.969 ( -0.352 0.000 0.000) 0.352 2.055 ( 1.417 -0.000 -0.000) 1.417 2.154 ( -1.488 0.000 0.000) 1.488 2.189 ( -0.202 0.000 0.000) 0.202 2.198 ( 3.679 -0.000 -0.000) 3.679 2.219 ( 0.957 -0.000 -0.000) 0.957 2.238 ( -4.609 0.000 0.000) 4.609 2.319 ( 1.356 -0.000 -0.000) 1.356 2.352 ( 0.814 -0.000 -0.000) 0.814 2.374 ( 1.422 -0.000 -0.000) 1.422 2.396 ( -0.666 0.000 0.000) 0.666 2.406 ( 1.241 -0.000 -0.000) 1.241 2.415 ( 3.539 -0.000 -0.000) 3.539 2.426 ( 0.258 -0.000 -0.000) 0.258 2.445 ( 0.306 -0.000 -0.000) 0.306 2.565 ( 4.112 -0.000 -0.000) 4.112 2.585 ( -1.583 0.000 0.000) 1.583 2.618 ( -0.139 0.000 0.000) 0.139 2.709 ( -2.336 0.000 0.000) 2.336 2.772 ( -0.601 0.000 0.000) 0.601 2.795 ( 0.890 -0.000 -0.000) 0.890 2.828 ( 0.079 -0.000 -0.000) 0.079 2.941 ( 1.565 -0.000 -0.000) 1.565 3.010 ( -0.072 0.000 0.000) 0.072 3.015 ( 0.387 -0.000 -0.000) 0.387 3.032 ( -1.524 0.000 0.000) 1.524 3.057 ( -0.701 0.000 0.000) 0.701 3.166 ( -0.373 0.000 0.000) 0.373 3.182 ( -0.212 0.000 0.000) 0.212 3.250 ( 1.464 -0.000 -0.000) 1.464 3.635 ( -3.724 0.000 0.000) 3.724 3.766 ( 1.151 -0.000 -0.000) 1.151 3.767 ( 3.921 -0.000 -0.000) 3.921 3.891 ( -2.920 0.000 0.000) 2.920 3.946 ( 0.240 -0.000 -0.000) 0.240 3.950 ( 0.275 -0.000 -0.000) 0.275 4.086 ( -2.001 0.000 0.000) 2.001 4.199 ( -4.613 0.000 0.000) 4.613 4.312 ( 0.813 -0.000 -0.000) 0.813 ======================= Grid point 31 (10/19) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -0.000 -0.000 13.118) 13.118 0.525 ( -0.000 -0.000 13.118) 13.118 0.879 ( -0.000 -0.000 8.649) 8.649 0.879 ( -0.000 -0.000 8.649) 8.649 0.962 ( -0.000 -0.000 21.946) 21.946 1.150 ( 0.000 0.000 -0.940) 0.940 1.152 ( 0.000 0.000 -6.675) 6.675 1.231 ( 0.000 0.000 -6.788) 6.788 1.231 ( 0.000 0.000 -6.788) 6.788 1.289 ( 0.000 0.000 -4.374) 4.374 1.415 ( 0.000 0.000 -3.662) 3.662 1.415 ( 0.000 0.000 -3.662) 3.662 1.488 ( -0.000 -0.000 1.106) 1.106 1.489 ( -0.000 -0.000 0.796) 0.796 1.489 ( 0.000 0.000 0.796) 0.796 1.580 ( 0.000 0.000 -1.599) 1.599 1.580 ( 0.000 0.000 -1.599) 1.599 1.686 ( -0.000 -0.000 2.498) 2.498 1.699 ( -0.000 -0.000 1.275) 1.275 1.699 ( -0.000 -0.000 1.275) 1.275 1.738 ( 0.000 0.000 -7.049) 7.049 1.738 ( 0.000 0.000 -7.049) 7.049 1.780 ( -0.000 -0.000 0.592) 0.592 1.849 ( 0.000 -0.000 2.978) 2.978 1.849 ( 0.000 0.000 2.978) 2.978 1.898 ( 0.000 0.000 -2.776) 2.776 1.972 ( -0.000 -0.000 0.311) 0.311 2.091 ( -0.000 -0.000 7.196) 7.196 2.145 ( -0.000 -0.000 3.979) 3.979 2.145 ( -0.000 -0.000 3.979) 3.979 2.172 ( 0.000 0.000 -3.109) 3.109 2.172 ( 0.000 0.000 -3.109) 3.109 2.176 ( 0.000 0.000 -8.186) 8.186 2.246 ( -0.000 -0.000 3.676) 3.676 2.257 ( 0.000 0.000 -4.232) 4.232 2.257 ( 0.000 0.000 -4.232) 4.232 2.330 ( 0.000 -0.000 -0.090) 0.090 2.330 ( 0.000 0.000 -0.090) 0.090 2.421 ( -0.000 -0.000 3.111) 3.111 2.444 ( 0.000 0.000 -1.099) 1.099 2.444 ( 0.000 0.000 -1.099) 1.099 2.560 ( 0.000 -0.000 -1.657) 1.657 2.560 ( 0.000 0.000 -1.657) 1.657 2.593 ( 0.000 0.000 -4.022) 4.022 2.624 ( 0.000 0.000 -3.410) 3.410 2.624 ( 0.000 0.000 -3.410) 3.410 2.788 ( -0.000 -0.000 0.814) 0.814 2.788 ( -0.000 -0.000 0.814) 0.814 2.878 ( -0.000 -0.000 0.326) 0.326 2.878 ( 0.000 0.000 0.326) 0.326 2.935 ( 0.000 0.000 -1.708) 1.708 2.935 ( 0.000 0.000 -1.708) 1.708 3.120 ( -0.000 -0.000 4.868) 4.868 3.132 ( -0.000 -0.000 0.014) 0.014 3.132 ( 0.000 0.000 0.014) 0.014 3.144 ( -0.000 -0.000 1.879) 1.879 3.301 ( 0.000 0.000 -8.569) 8.569 3.742 ( 0.000 0.000 -4.796) 4.796 3.756 ( -0.000 -0.000 3.993) 3.993 3.756 ( 0.000 -0.000 3.993) 3.993 3.922 ( -0.000 -0.000 0.797) 0.797 3.954 ( 0.000 0.000 -0.457) 0.457 4.015 ( -0.000 -0.000 3.854) 3.854 4.045 ( -0.000 -0.000 5.055) 5.055 4.045 ( -0.000 -0.000 5.055) 5.055 4.323 ( 0.000 0.000 -2.813) 2.813 ======================= Grid point 32 (11/19) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 2.668 1.540 10.018) 10.481 0.728 ( 4.690 2.708 10.553) 11.861 0.887 ( -6.508 -3.757 0.280) 7.520 0.936 ( -6.275 -3.623 4.493) 8.526 1.063 ( -0.707 -0.408 -5.504) 5.564 1.122 ( 0.755 0.436 -4.579) 4.661 1.131 ( -0.751 -0.434 2.822) 2.952 1.184 ( 2.151 1.242 1.562) 2.935 1.230 ( -0.446 -0.258 -3.497) 3.535 1.267 ( 5.153 2.975 4.490) 7.454 1.343 ( 0.698 0.403 -3.826) 3.910 1.402 ( 0.300 0.173 -2.356) 2.381 1.458 ( -2.007 -1.159 0.951) 2.505 1.514 ( -1.420 -0.820 1.198) 2.030 1.519 ( 1.821 1.051 0.206) 2.113 1.561 ( 0.955 0.552 2.286) 2.538 1.570 ( -1.694 -0.978 -2.332) 3.044 1.641 ( -0.297 -0.171 -3.486) 3.503 1.656 ( 0.696 0.402 -4.912) 4.978 1.675 ( -2.547 -1.471 0.357) 2.963 1.695 ( -2.307 -1.332 0.269) 2.678 1.740 ( 1.432 0.827 0.641) 1.773 1.768 ( -0.522 -0.301 0.739) 0.954 1.832 ( -2.643 -1.526 -1.677) 3.483 1.858 ( 2.441 1.409 0.855) 2.945 1.958 ( 0.595 0.344 0.903) 1.134 2.000 ( 2.855 1.648 1.306) 3.546 2.050 ( -3.968 -2.291 -2.253) 5.106 2.078 ( 0.404 0.233 -2.362) 2.407 2.107 ( -2.037 -1.176 -0.949) 2.537 2.133 ( -1.098 -0.634 -2.530) 2.830 2.195 ( 0.057 0.033 0.138) 0.152 2.217 ( 0.401 0.232 3.999) 4.026 2.251 ( 1.321 0.763 -0.000) 1.526 2.265 ( 4.790 2.765 -3.145) 6.363 2.327 ( 0.544 0.314 5.433) 5.469 2.330 ( 1.870 1.080 -1.237) 2.489 2.349 ( 1.831 1.057 -0.755) 2.245 2.396 ( -4.398 -2.539 2.051) 5.477 2.443 ( 0.517 0.298 2.866) 2.927 2.470 ( 1.883 1.087 -1.927) 2.905 2.496 ( -2.398 -1.385 -1.737) 3.269 2.503 ( -1.042 -0.602 -0.847) 1.472 2.571 ( 1.737 1.003 -1.008) 2.245 2.642 ( 2.733 1.578 -3.856) 4.983 2.652 ( 3.620 2.090 -3.805) 5.653 2.779 ( 0.197 0.114 -2.318) 2.329 2.791 ( 1.333 0.770 -0.538) 1.631 2.868 ( -0.291 -0.168 -1.205) 1.251 2.873 ( -0.198 -0.114 0.094) 0.247 2.949 ( 0.597 0.345 1.712) 1.845 2.950 ( 0.821 0.474 2.440) 2.618 3.087 ( -2.342 -1.352 0.933) 2.861 3.107 ( -2.378 -1.373 -0.417) 2.777 3.184 ( 1.558 0.900 1.900) 2.617 3.194 ( 1.730 0.999 -1.477) 2.485 3.209 ( 0.465 0.269 -5.578) 5.604 3.683 ( -1.027 -0.593 -3.200) 3.413 3.745 ( -1.647 -0.951 2.096) 2.830 3.828 ( -0.204 -0.118 4.462) 4.468 3.938 ( 0.550 0.317 0.685) 0.934 3.942 ( -0.963 -0.556 -0.371) 1.172 4.009 ( -4.144 -2.393 2.660) 5.475 4.057 ( -0.272 -0.157 2.751) 2.768 4.185 ( 3.781 2.183 4.484) 6.258 4.257 ( -2.849 -1.645 -2.996) 4.450 ======================= Grid point 33 (12/19) ======================= q-point: (-0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -9.706 -5.604 -0.455) 11.217 0.747 ( -8.222 -4.747 -1.459) 9.606 0.773 ( -5.356 -3.092 -2.221) 6.571 0.932 ( 2.140 1.236 8.086) 8.456 1.035 ( 0.530 0.306 3.403) 3.458 1.078 ( -1.533 -0.885 -3.513) 3.934 1.113 ( -5.081 -2.934 1.866) 6.157 1.202 ( 1.812 1.046 -1.998) 2.893 1.249 ( 4.057 2.342 -0.732) 4.741 1.346 ( 2.010 1.161 -5.636) 6.096 1.363 ( 4.225 2.439 -1.249) 5.036 1.376 ( 1.354 0.782 -1.340) 2.059 1.437 ( -3.348 -1.933 0.051) 3.866 1.518 ( 0.776 0.448 5.246) 5.322 1.544 ( 0.531 0.307 0.879) 1.072 1.548 ( 0.942 0.544 0.499) 1.196 1.612 ( -2.872 -1.658 0.629) 3.375 1.624 ( 1.858 1.073 -2.801) 3.528 1.638 ( 1.192 0.688 -2.721) 3.049 1.644 ( -2.610 -1.507 4.612) 5.509 1.668 ( 3.556 2.053 0.302) 4.118 1.757 ( 1.859 1.074 -2.708) 3.456 1.777 ( -3.669 -2.119 3.830) 5.711 1.809 ( 2.808 1.621 0.611) 3.299 1.904 ( 1.851 1.069 -2.003) 2.930 1.968 ( -0.429 -0.247 -0.352) 0.608 1.973 ( -1.569 -0.906 -0.187) 1.821 1.988 ( -0.232 -0.134 -2.163) 2.179 2.039 ( -2.562 -1.479 -1.322) 3.241 2.103 ( 1.507 0.870 -0.913) 1.965 2.173 ( 2.490 1.438 2.685) 3.934 2.197 ( 1.113 0.642 -0.779) 1.503 2.230 ( -2.867 -1.655 4.562) 5.637 2.265 ( -0.253 -0.146 1.774) 1.798 2.324 ( 1.135 0.656 -3.129) 3.392 2.338 ( -0.110 -0.064 -1.438) 1.444 2.355 ( 0.835 0.482 -2.339) 2.530 2.386 ( 3.978 2.297 1.076) 4.717 2.411 ( 1.722 0.994 0.170) 1.995 2.436 ( 0.561 0.324 0.463) 0.796 2.472 ( 3.047 1.759 -2.925) 4.576 2.506 ( 1.512 0.873 0.645) 1.861 2.531 ( -0.611 -0.353 5.726) 5.769 2.593 ( 1.120 0.647 -5.742) 5.886 2.632 ( -0.515 -0.298 -0.052) 0.597 2.652 ( 3.635 2.099 -2.255) 4.764 2.767 ( 0.133 0.076 -0.575) 0.595 2.800 ( -0.355 -0.205 -3.598) 3.621 2.862 ( 0.381 0.220 1.883) 1.934 2.885 ( 0.019 0.011 1.815) 1.816 2.983 ( 0.931 0.538 1.385) 1.753 2.998 ( 1.019 0.588 1.457) 1.872 3.044 ( -1.601 -0.924 -0.956) 2.081 3.059 ( -1.138 -0.657 -0.115) 1.319 3.180 ( -0.297 -0.171 1.253) 1.299 3.211 ( 0.824 0.475 -1.635) 1.891 3.211 ( 1.692 0.977 -1.741) 2.617 3.610 ( -1.883 -1.087 -3.573) 4.183 3.756 ( 0.862 0.498 0.885) 1.332 3.872 ( -1.428 -0.825 5.648) 5.884 3.895 ( -3.510 -2.027 0.357) 4.069 3.956 ( 0.342 0.198 0.560) 0.685 3.964 ( -1.864 -1.076 0.222) 2.164 4.060 ( -2.101 -1.213 1.674) 2.948 4.138 ( -5.205 -3.005 -2.271) 6.425 4.289 ( 2.874 1.659 0.961) 3.455 ======================= Grid point 34 (13/19) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -10.374 -5.990 4.197) 12.693 0.537 ( -10.489 -6.056 3.764) 12.683 0.687 ( -1.817 -1.049 1.525) 2.594 0.887 ( -15.626 -9.022 8.328) 19.873 0.912 ( -6.745 -3.894 3.440) 8.514 1.124 ( 0.911 0.526 1.013) 1.461 1.134 ( 6.140 3.545 -1.274) 7.204 1.296 ( 4.935 2.849 1.625) 5.925 1.309 ( 2.884 1.665 -2.848) 4.382 1.332 ( 3.122 1.803 -4.770) 5.979 1.364 ( 0.970 0.560 -3.020) 3.221 1.383 ( 3.894 2.248 -6.740) 8.102 1.439 ( -0.187 -0.108 1.812) 1.825 1.536 ( -2.160 -1.247 -0.455) 2.536 1.553 ( 0.165 0.095 -0.663) 0.690 1.562 ( 0.448 0.259 1.606) 1.687 1.624 ( 2.568 1.483 2.007) 3.581 1.631 ( 1.111 0.641 -0.338) 1.327 1.636 ( 0.471 0.272 -0.205) 0.581 1.678 ( -0.848 -0.490 4.071) 4.188 1.726 ( -0.905 -0.523 1.776) 2.061 1.758 ( 2.314 1.336 -4.371) 5.123 1.793 ( 1.285 0.742 2.759) 3.133 1.864 ( 1.383 0.799 1.030) 1.901 1.891 ( 0.140 0.081 -1.467) 1.476 1.916 ( -3.110 -1.796 -2.280) 4.254 1.939 ( -2.456 -1.418 1.817) 3.367 1.978 ( 0.810 0.468 0.487) 1.054 2.039 ( 4.693 2.710 -2.563) 5.995 2.129 ( -0.579 -0.334 -1.574) 1.711 2.156 ( -3.330 -1.923 3.600) 5.267 2.221 ( 0.238 0.138 0.778) 0.825 2.248 ( 1.471 0.850 -2.263) 2.830 2.265 ( 0.140 0.081 -2.175) 2.181 2.282 ( -0.962 -0.555 -1.853) 2.161 2.329 ( -0.595 -0.344 -0.248) 0.731 2.381 ( 3.448 1.991 1.461) 4.241 2.421 ( 0.160 0.092 -0.651) 0.677 2.429 ( 1.616 0.933 -2.121) 2.825 2.493 ( 1.948 1.124 -0.119) 2.252 2.510 ( -3.290 -1.900 -1.968) 4.278 2.536 ( 3.578 2.066 -1.828) 4.518 2.552 ( 2.351 1.358 -4.014) 4.846 2.561 ( 1.041 0.601 -1.181) 1.686 2.672 ( 3.108 1.795 -5.252) 6.361 2.679 ( 4.445 2.567 3.865) 6.425 2.731 ( -3.227 -1.863 2.153) 4.304 2.800 ( -1.201 -0.694 5.009) 5.197 2.879 ( 0.268 0.155 -1.752) 1.779 2.893 ( -0.312 -0.180 -0.017) 0.360 3.003 ( -1.390 -0.802 0.838) 1.810 3.007 ( 0.018 0.010 -0.406) 0.407 3.046 ( 1.681 0.970 0.209) 1.952 3.067 ( 0.611 0.353 0.500) 0.865 3.140 ( -1.907 -1.101 -3.170) 3.860 3.172 ( -0.575 -0.332 -1.114) 1.296 3.342 ( 5.222 3.015 10.868) 12.429 3.525 ( -0.852 -0.492 -5.825) 5.908 3.757 ( -3.706 -2.140 -1.100) 4.418 3.845 ( 0.822 0.474 1.065) 1.426 3.900 ( -2.166 -1.251 3.624) 4.403 3.933 ( -0.985 -0.568 -0.255) 1.165 3.960 ( -0.303 -0.175 -0.299) 0.460 4.024 ( -4.359 -2.517 1.233) 5.182 4.025 ( -3.536 -2.042 3.454) 5.348 4.329 ( 1.919 1.108 -2.146) 3.085 ======================= Grid point 37 (14/19) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.000 -2.310 4.913) 5.429 0.831 ( -0.000 1.176 9.164) 9.239 0.929 ( 0.000 -3.808 -1.103) 3.964 0.997 ( 0.000 0.016 -1.852) 1.852 0.997 ( 0.000 -2.377 -0.441) 2.417 1.087 ( -0.000 1.156 3.802) 3.974 1.148 ( 0.000 -0.842 -5.264) 5.331 1.169 ( -0.000 2.655 2.099) 3.384 1.219 ( -0.000 4.895 -3.146) 5.819 1.223 ( 0.000 -3.273 -6.479) 7.258 1.313 ( -0.000 3.407 -0.800) 3.499 1.363 ( -0.000 4.317 -7.357) 8.530 1.508 ( 0.000 -0.881 1.105) 1.414 1.515 ( -0.000 -0.711 6.240) 6.281 1.548 ( 0.000 -0.138 -0.961) 0.971 1.551 ( 0.000 -0.393 1.583) 1.631 1.570 ( -0.000 1.754 0.199) 1.765 1.610 ( -0.000 2.680 -1.385) 3.016 1.617 ( -0.000 2.637 -2.860) 3.890 1.670 ( 0.000 -2.390 -1.538) 2.842 1.729 ( 0.000 -1.565 2.036) 2.568 1.745 ( 0.000 -2.747 1.337) 3.055 1.806 ( -0.000 1.180 0.836) 1.446 1.818 ( 0.000 -5.975 3.021) 6.695 1.836 ( 0.000 -2.122 1.477) 2.586 1.942 ( 0.000 -4.419 -0.020) 4.419 2.001 ( 0.000 -3.830 0.506) 3.863 2.010 ( -0.000 3.066 -1.058) 3.244 2.058 ( 0.000 -4.833 -0.792) 4.897 2.140 ( -0.000 3.780 -0.941) 3.895 2.141 ( -0.000 1.895 1.349) 2.326 2.177 ( -0.000 0.595 -1.856) 1.949 2.197 ( -0.000 1.572 -1.789) 2.382 2.229 ( -0.000 1.081 -1.099) 1.541 2.271 ( -0.000 3.893 -0.082) 3.894 2.296 ( -0.000 3.201 -1.746) 3.646 2.297 ( -0.000 0.951 -1.926) 2.148 2.398 ( 0.000 -0.955 1.705) 1.954 2.433 ( 0.000 -4.252 -0.893) 4.344 2.448 ( 0.000 -4.412 2.240) 4.948 2.480 ( -0.000 0.925 0.289) 0.969 2.481 ( 0.000 -1.190 -0.328) 1.234 2.516 ( -0.000 0.443 2.482) 2.521 2.569 ( -0.000 2.121 1.389) 2.535 2.583 ( -0.000 1.565 -0.054) 1.566 2.636 ( -0.000 5.960 -5.707) 8.252 2.757 ( -0.000 0.674 -1.553) 1.693 2.760 ( -0.000 1.061 -0.345) 1.115 2.843 ( 0.000 -0.969 -1.203) 1.544 2.896 ( -0.000 2.910 1.413) 3.235 2.977 ( -0.000 -0.070 2.511) 2.512 2.987 ( -0.000 0.733 1.998) 2.128 3.082 ( 0.000 -1.722 -1.881) 2.551 3.103 ( 0.000 -1.763 -0.629) 1.872 3.167 ( -0.000 3.002 -3.309) 4.468 3.183 ( 0.000 0.143 -0.648) 0.664 3.185 ( -0.000 -0.015 1.163) 1.163 3.613 ( -0.000 2.149 -7.199) 7.512 3.809 ( 0.000 -4.763 5.301) 7.127 3.869 ( 0.000 -3.464 6.592) 7.447 3.942 ( 0.000 -0.188 -0.223) 0.291 3.942 ( -0.000 0.227 0.300) 0.376 4.016 ( 0.000 -6.007 0.448) 6.024 4.098 ( -0.000 0.198 2.051) 2.060 4.228 ( -0.000 4.524 0.457) 4.547 4.239 ( 0.000 0.304 -2.039) 2.061 ======================= Grid point 38 (15/19) ======================= q-point: (-0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -2.591 -3.641 1.118) 4.607 0.816 ( -7.716 -3.028 1.782) 8.478 0.873 ( -9.621 -1.521 -0.491) 9.753 0.955 ( 3.414 -1.861 0.536) 3.925 1.058 ( 1.709 -0.823 1.354) 2.330 1.078 ( -1.173 0.779 1.566) 2.106 1.139 ( 3.405 -0.991 -3.103) 4.712 1.175 ( 5.059 0.317 -1.079) 5.182 1.195 ( -1.577 3.873 -1.031) 4.307 1.267 ( 0.403 1.457 0.500) 1.593 1.301 ( 0.519 5.227 -4.432) 6.873 1.346 ( 2.267 5.490 -5.696) 8.229 1.498 ( -2.832 -1.744 0.629) 3.385 1.527 ( 1.006 -0.722 0.607) 1.379 1.551 ( -0.078 -0.174 1.117) 1.133 1.581 ( -1.458 -0.223 1.168) 1.881 1.587 ( -0.704 0.838 -0.384) 1.160 1.620 ( -0.578 -2.315 -1.228) 2.683 1.632 ( 0.311 2.154 0.085) 2.178 1.653 ( 2.464 1.097 3.555) 4.462 1.694 ( -0.867 -1.856 -1.218) 2.384 1.737 ( -1.325 -0.201 3.146) 3.420 1.809 ( -0.292 -1.727 2.712) 3.229 1.822 ( 2.228 -2.743 -1.044) 3.685 1.841 ( 0.095 -1.937 2.020) 2.801 1.931 ( 1.436 -1.127 -1.597) 2.426 1.966 ( -1.494 -2.669 1.083) 3.245 1.998 ( -0.500 -2.826 -1.023) 3.047 2.032 ( 1.861 0.491 0.140) 1.929 2.125 ( -3.736 2.526 -1.228) 4.674 2.179 ( 0.099 1.077 0.832) 1.365 2.189 ( 0.112 2.140 0.331) 2.169 2.220 ( 4.706 -1.508 -0.130) 4.944 2.269 ( 2.579 0.606 0.446) 2.686 2.288 ( 1.420 1.571 -1.743) 2.743 2.328 ( 2.017 2.970 -0.581) 3.637 2.336 ( -0.752 0.975 -0.976) 1.571 2.364 ( 1.307 1.527 0.207) 2.021 2.400 ( -0.608 1.527 0.065) 1.645 2.442 ( 0.022 -1.979 0.861) 2.159 2.461 ( -1.975 -0.681 1.263) 2.441 2.481 ( 1.585 -0.859 1.900) 2.619 2.531 ( -0.518 2.276 -6.230) 6.653 2.553 ( 1.910 -0.354 -2.521) 3.182 2.605 ( -0.238 -0.392 -1.326) 1.404 2.642 ( 0.525 1.662 -0.441) 1.798 2.769 ( 0.117 0.812 0.978) 1.277 2.800 ( 0.962 1.167 3.198) 3.537 2.848 ( 1.075 -0.223 1.829) 2.133 2.941 ( -1.383 3.402 1.152) 3.849 2.997 ( 0.235 0.293 0.386) 0.538 3.004 ( 0.632 -0.681 1.168) 1.492 3.053 ( -1.325 -0.640 -0.078) 1.473 3.062 ( -1.004 -0.854 -0.916) 1.605 3.142 ( 0.949 0.699 -3.287) 3.492 3.176 ( 0.887 1.029 -3.460) 3.717 3.246 ( 1.153 1.189 6.319) 6.532 3.543 ( 0.005 2.199 -7.853) 8.155 3.802 ( -2.065 -3.972 4.653) 6.456 3.918 ( -2.317 -2.575 -0.525) 3.504 3.929 ( 0.561 -2.825 4.841) 5.633 3.954 ( 1.206 -1.823 2.257) 3.142 3.960 ( -0.349 -2.411 -0.670) 2.526 4.095 ( -2.258 -0.891 -0.069) 2.428 4.186 ( -3.547 0.892 -0.589) 3.705 4.270 ( 1.372 2.626 -2.386) 3.804 ======================= Grid point 39 (16/19) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -8.567 -1.752 4.344) 9.764 0.722 ( -9.813 -0.612 4.264) 10.717 0.756 ( -1.006 -1.830 4.458) 4.923 0.912 ( 2.218 -5.849 -4.869) 7.927 1.074 ( 0.640 0.067 2.193) 2.285 1.117 ( -2.383 0.356 0.987) 2.604 1.171 ( -0.208 2.170 2.427) 3.263 1.213 ( 0.182 -0.120 -2.739) 2.747 1.230 ( 1.692 0.780 0.247) 1.880 1.263 ( 1.591 1.294 -0.664) 2.156 1.292 ( 1.499 2.185 -1.933) 3.279 1.368 ( 1.735 3.514 -2.427) 4.610 1.474 ( -1.836 -0.095 1.766) 2.549 1.528 ( 0.040 -2.096 -1.668) 2.679 1.541 ( -2.006 -1.724 -0.648) 2.723 1.561 ( 1.061 -1.248 0.550) 1.728 1.586 ( 1.976 -1.341 -0.158) 2.393 1.599 ( 2.241 -2.150 -0.740) 3.193 1.659 ( 0.199 1.993 1.032) 2.253 1.673 ( 1.343 1.456 0.132) 1.985 1.739 ( -1.086 1.639 0.416) 2.010 1.771 ( 1.727 0.879 0.825) 2.106 1.790 ( -0.825 -2.989 2.411) 3.928 1.826 ( 2.072 -0.760 -3.313) 3.981 1.873 ( -0.229 0.578 -1.748) 1.855 1.890 ( 0.326 1.042 0.555) 1.225 1.958 ( 1.217 -0.436 0.007) 1.293 1.984 ( 1.237 0.696 -0.970) 1.719 2.052 ( -3.818 3.086 1.007) 5.011 2.097 ( 1.687 0.434 0.282) 1.764 2.187 ( -0.245 -0.025 -1.107) 1.134 2.210 ( 0.551 -0.387 1.481) 1.627 2.239 ( 0.151 -1.228 -2.839) 3.096 2.259 ( 1.264 -1.208 -1.034) 2.031 2.286 ( -2.763 -2.794 2.706) 4.771 2.317 ( -1.975 2.164 -0.220) 2.938 2.368 ( 1.299 0.036 -0.537) 1.407 2.409 ( 0.551 -2.534 -3.172) 4.097 2.434 ( 1.010 1.150 2.375) 2.825 2.449 ( -1.214 1.210 -0.167) 1.722 2.473 ( 0.777 -0.405 -1.122) 1.423 2.494 ( 0.875 3.842 -0.618) 3.988 2.520 ( 2.511 2.052 -1.311) 3.498 2.550 ( 4.262 1.375 -2.497) 5.128 2.605 ( -0.780 2.531 -0.337) 2.670 2.654 ( 3.863 1.854 -0.031) 4.286 2.802 ( 0.206 0.132 3.116) 3.125 2.822 ( -0.416 -1.253 0.103) 1.324 2.891 ( -1.289 -1.491 3.885) 4.356 2.923 ( -2.726 1.771 -1.794) 3.713 2.987 ( -0.343 -1.140 -1.409) 1.844 3.014 ( -0.452 -0.876 -1.027) 1.423 3.033 ( 0.731 -1.419 1.604) 2.263 3.051 ( 0.503 -1.151 -1.259) 1.779 3.146 ( -0.807 2.309 -0.520) 2.500 3.165 ( 1.730 2.042 0.140) 2.680 3.398 ( 4.902 1.221 8.811) 10.157 3.452 ( -1.154 1.357 -8.035) 8.230 3.798 ( -3.692 -1.173 -0.066) 3.874 3.834 ( 0.492 -2.728 0.659) 2.849 3.940 ( -0.486 -0.025 0.270) 0.556 3.947 ( -0.155 0.143 -0.165) 0.268 3.976 ( -3.914 -0.994 -0.188) 4.042 4.022 ( 0.101 -5.071 1.292) 5.234 4.160 ( -4.213 1.129 4.796) 6.483 4.268 ( 2.247 -0.181 -3.582) 4.232 ======================= Grid point 43 (17/19) ======================= q-point: (-0.40 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.000 -4.744 -0.120) 4.746 0.824 ( 0.000 -7.601 -4.565) 8.867 0.895 ( 0.000 -2.193 -9.994) 10.232 0.930 ( -0.000 -0.382 2.968) 2.993 1.037 ( -0.000 -0.506 5.275) 5.299 1.080 ( -0.000 -0.138 2.269) 2.274 1.127 ( -0.000 0.747 0.707) 1.029 1.157 ( -0.000 3.232 5.146) 6.077 1.248 ( -0.000 5.099 -3.041) 5.937 1.268 ( -0.000 4.594 -4.142) 6.185 1.290 ( 0.000 -0.328 -3.907) 3.921 1.308 ( -0.000 5.613 -2.318) 6.073 1.492 ( 0.000 -2.026 0.077) 2.027 1.531 ( 0.000 -0.826 1.363) 1.594 1.551 ( 0.000 -1.500 0.527) 1.590 1.580 ( 0.000 -1.634 -0.805) 1.821 1.609 ( -0.000 2.451 -1.632) 2.945 1.618 ( -0.000 1.530 -0.784) 1.719 1.647 ( -0.000 0.785 0.519) 0.941 1.672 ( 0.000 -0.446 -0.961) 1.059 1.697 ( 0.000 -1.867 5.284) 5.604 1.756 ( -0.000 1.215 0.076) 1.217 1.793 ( 0.000 -1.854 1.652) 2.483 1.841 ( 0.000 -3.236 4.957) 5.920 1.852 ( 0.000 -0.259 -0.449) 0.518 1.891 ( 0.000 -1.005 -0.211) 1.027 1.956 ( 0.000 -1.029 -0.036) 1.029 1.974 ( 0.000 -3.241 1.856) 3.735 2.027 ( -0.000 1.405 -0.485) 1.486 2.121 ( 0.000 -0.544 -2.827) 2.879 2.187 ( -0.000 0.622 -2.385) 2.465 2.214 ( -0.000 1.451 -0.194) 1.464 2.235 ( -0.000 1.729 1.460) 2.263 2.255 ( -0.000 1.819 3.341) 3.804 2.259 ( 0.000 -0.853 0.830) 1.190 2.340 ( 0.000 0.161 -1.839) 1.846 2.348 ( -0.000 2.810 -1.684) 3.276 2.355 ( -0.000 2.717 4.102) 4.921 2.430 ( -0.000 2.070 0.529) 2.137 2.452 ( 0.000 -3.236 3.510) 4.774 2.465 ( 0.000 -2.212 -3.227) 3.912 2.467 ( -0.000 1.514 -2.378) 2.819 2.509 ( -0.000 0.023 1.484) 1.484 2.530 ( -0.000 2.152 -1.330) 2.530 2.570 ( 0.000 0.051 -1.297) 1.298 2.639 ( -0.000 3.185 -1.916) 3.717 2.789 ( -0.000 0.493 1.282) 1.374 2.840 ( -0.000 1.505 2.812) 3.190 2.881 ( -0.000 -0.183 1.493) 1.505 2.961 ( 0.000 0.337 -3.809) 3.824 2.989 ( 0.000 -1.466 0.311) 1.499 3.015 ( 0.000 -2.258 2.442) 3.326 3.048 ( 0.000 -0.245 0.519) 0.574 3.060 ( 0.000 -0.211 0.093) 0.231 3.119 ( -0.000 1.655 -2.982) 3.410 3.140 ( -0.000 3.940 -1.874) 4.363 3.335 ( -0.000 0.671 8.132) 8.160 3.473 ( -0.000 4.386 -8.588) 9.643 3.824 ( 0.000 -7.027 3.603) 7.896 3.895 ( 0.000 -2.187 -2.264) 3.148 3.936 ( 0.000 -1.441 1.696) 2.226 3.945 ( 0.000 -0.374 -0.282) 0.468 3.959 ( 0.000 -3.947 4.163) 5.736 4.110 ( 0.000 -2.161 0.065) 2.162 4.205 ( -0.000 1.687 -4.519) 4.823 4.240 ( -0.000 1.364 -0.853) 1.609 ======================= Grid point 62 (18/19) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -0.000 -0.000 6.497) 6.497 0.934 ( -0.000 -0.000 6.497) 6.497 0.973 ( -0.000 -0.000 -0.205) 0.205 0.973 ( 0.000 0.000 -0.205) 0.205 1.024 ( -0.000 -0.000 1.035) 1.035 1.063 ( 0.000 0.000 -3.490) 3.490 1.063 ( 0.000 0.000 -3.490) 3.490 1.127 ( 0.000 0.000 -0.207) 0.207 1.168 ( 0.000 0.000 -1.996) 1.996 1.212 ( 0.000 0.000 -5.261) 5.261 1.212 ( 0.000 0.000 -5.261) 5.261 1.236 ( 0.000 0.000 -6.720) 6.720 1.532 ( 0.000 0.000 -0.947) 0.947 1.532 ( 0.000 0.000 -0.947) 0.947 1.552 ( 0.000 0.000 -1.707) 1.707 1.552 ( 0.000 0.000 -1.707) 1.707 1.570 ( -0.000 -0.000 3.405) 3.405 1.601 ( -0.000 -0.000 5.899) 5.899 1.601 ( -0.000 -0.000 5.899) 5.899 1.675 ( 0.000 0.000 -1.801) 1.801 1.773 ( 0.000 0.000 -0.810) 0.810 1.773 ( 0.000 0.000 -0.810) 0.810 1.801 ( -0.000 -0.000 1.006) 1.006 1.864 ( 0.000 0.000 -0.412) 0.412 1.956 ( -0.000 -0.000 2.271) 2.271 1.956 ( 0.000 0.000 2.271) 2.271 2.039 ( -0.000 -0.000 3.083) 3.083 2.081 ( -0.000 -0.000 -2.308) 2.308 2.081 ( 0.000 0.000 -2.308) 2.308 2.100 ( -0.000 -0.000 6.027) 6.027 2.122 ( 0.000 0.000 -1.703) 1.703 2.125 ( -0.000 -0.000 0.862) 0.862 2.125 ( -0.000 -0.000 0.862) 0.862 2.223 ( -0.000 -0.000 -0.343) 0.343 2.223 ( 0.000 0.000 -0.343) 0.343 2.269 ( -0.000 -0.000 -0.046) 0.046 2.269 ( 0.000 0.000 -0.046) 0.046 2.379 ( 0.000 0.000 -5.712) 5.712 2.431 ( 0.000 0.000 -6.608) 6.608 2.431 ( 0.000 0.000 -6.608) 6.608 2.472 ( -0.000 -0.000 -0.085) 0.085 2.472 ( 0.000 0.000 -0.085) 0.085 2.538 ( 0.000 0.000 -1.172) 1.172 2.538 ( 0.000 0.000 -1.172) 1.172 2.603 ( -0.000 -0.000 6.561) 6.561 2.662 ( -0.000 -0.000 8.369) 8.369 2.749 ( -0.000 -0.000 1.966) 1.966 2.749 ( -0.000 -0.000 1.966) 1.966 2.848 ( 0.000 0.000 -1.262) 1.262 2.848 ( 0.000 0.000 -1.262) 1.262 3.016 ( -0.000 -0.000 2.581) 2.581 3.016 ( -0.000 -0.000 2.581) 2.581 3.059 ( 0.000 0.000 -4.158) 4.158 3.098 ( 0.000 0.000 -2.023) 2.023 3.098 ( 0.000 0.000 -2.023) 2.023 3.151 ( 0.000 0.000 -3.834) 3.834 3.233 ( -0.000 -0.000 5.478) 5.478 3.503 ( 0.000 0.000 -7.598) 7.598 3.941 ( 0.000 0.000 -0.083) 0.083 3.942 ( -0.000 -0.000 0.127) 0.127 3.954 ( -0.000 -0.000 6.267) 6.267 3.954 ( -0.000 -0.000 6.267) 6.267 4.118 ( -0.000 -0.000 2.022) 2.022 4.125 ( -0.000 -0.000 -1.689) 1.689 4.125 ( 0.000 0.000 -1.689) 1.689 4.204 ( 0.000 0.000 -3.029) 3.029 ======================= Grid point 63 (19/19) ======================= q-point: (-0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -4.374 -2.525 3.774) 6.305 0.899 ( -5.819 -3.359 -2.410) 7.138 0.913 ( -5.802 -3.350 3.096) 7.380 0.983 ( -1.337 -0.772 -2.870) 3.259 1.076 ( 1.280 0.739 0.792) 1.677 1.086 ( 2.213 1.278 4.750) 5.394 1.130 ( 2.065 1.192 -4.701) 5.271 1.133 ( 1.314 0.759 0.197) 1.531 1.162 ( 2.871 1.658 3.660) 4.938 1.167 ( 1.688 0.975 -2.996) 3.574 1.184 ( 3.676 2.122 -5.697) 7.104 1.225 ( 4.748 2.741 -1.960) 5.823 1.523 ( 0.039 0.022 0.476) 0.478 1.533 ( 0.019 0.011 -1.308) 1.308 1.547 ( 0.814 0.470 0.035) 0.941 1.553 ( 1.391 0.803 0.000) 1.606 1.607 ( -0.798 -0.461 1.954) 2.161 1.632 ( -1.355 -0.782 -0.252) 1.585 1.649 ( -0.947 -0.547 2.536) 2.761 1.697 ( -1.992 -1.150 -3.499) 4.187 1.702 ( 0.934 0.539 5.377) 5.484 1.757 ( -0.153 -0.088 -1.558) 1.568 1.823 ( 0.272 0.157 0.316) 0.445 1.846 ( 0.438 0.253 -1.802) 1.872 1.904 ( -5.533 -3.195 3.570) 7.319 1.987 ( -2.899 -1.674 -3.355) 4.739 2.002 ( -2.997 -1.730 0.028) 3.461 2.012 ( 0.612 0.353 1.600) 1.749 2.066 ( -3.000 -1.732 -1.943) 3.972 2.072 ( 0.306 0.177 0.835) 0.907 2.164 ( 1.069 0.617 1.765) 2.153 2.176 ( -0.309 -0.179 2.905) 2.927 2.219 ( 2.383 1.376 -2.606) 3.790 2.243 ( 3.578 2.066 2.462) 4.809 2.282 ( 2.939 1.697 2.233) 4.063 2.285 ( 0.990 0.571 -1.733) 2.076 2.305 ( 1.773 1.024 -0.559) 2.122 2.335 ( 0.914 0.528 -1.439) 1.784 2.337 ( 2.820 1.628 0.007) 3.256 2.381 ( 2.066 1.193 -7.234) 7.617 2.482 ( -0.163 -0.094 2.353) 2.360 2.489 ( 0.331 0.191 1.695) 1.738 2.518 ( 0.379 0.219 -2.756) 2.790 2.518 ( -0.059 -0.034 -1.700) 1.701 2.618 ( -3.247 -1.874 2.463) 4.486 2.663 ( -3.821 -2.206 -1.423) 4.635 2.779 ( -0.048 -0.027 2.289) 2.289 2.837 ( 1.896 1.094 1.717) 2.782 2.862 ( 2.894 1.671 -0.321) 3.357 2.869 ( 2.674 1.544 1.722) 3.535 3.025 ( -1.716 -0.991 1.224) 2.329 3.037 ( 0.163 0.094 2.594) 2.601 3.055 ( -0.136 -0.078 1.060) 1.071 3.058 ( -0.442 -0.255 -1.444) 1.532 3.082 ( 1.147 0.662 -2.962) 3.245 3.107 ( 1.324 0.764 -4.508) 4.760 3.323 ( 0.978 0.565 7.808) 7.889 3.419 ( 0.938 0.542 -8.091) 8.163 3.922 ( -4.219 -2.436 3.284) 5.875 3.943 ( 0.040 0.023 -0.138) 0.146 3.945 ( -1.538 -0.888 1.591) 2.385 3.996 ( -4.510 -2.604 -3.545) 6.300 4.062 ( -1.544 -0.891 3.734) 4.138 4.114 ( 0.978 0.565 1.087) 1.568 4.160 ( -1.453 -0.839 -1.856) 2.501 4.196 ( 3.454 1.994 -1.288) 4.191 =================== 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 3/8250 10.0 31.574 31.574 34.340 0.000 -0.000 -0.000 3/8250 20.0 5.010 5.010 6.342 0.000 -0.000 -0.000 3/8250 30.0 2.234 2.234 2.996 0.000 -0.000 -0.000 3/8250 40.0 1.413 1.413 1.949 0.000 -0.000 -0.000 3/8250 50.0 1.039 1.039 1.460 0.000 -0.000 -0.000 3/8250 60.0 0.827 0.827 1.176 0.000 -0.000 -0.000 3/8250 70.0 0.689 0.689 0.989 0.000 -0.000 -0.000 3/8250 80.0 0.593 0.593 0.856 0.000 -0.000 -0.000 3/8250 90.0 0.521 0.521 0.755 0.000 -0.000 -0.000 3/8250 100.0 0.465 0.465 0.677 0.000 -0.000 -0.000 3/8250 110.0 0.420 0.420 0.613 0.000 -0.000 -0.000 3/8250 120.0 0.383 0.383 0.561 0.000 -0.000 -0.000 3/8250 130.0 0.352 0.352 0.517 0.000 -0.000 -0.000 3/8250 140.0 0.326 0.326 0.479 0.000 -0.000 -0.000 3/8250 150.0 0.304 0.304 0.447 0.000 -0.000 -0.000 3/8250 160.0 0.284 0.284 0.419 0.000 -0.000 -0.000 3/8250 170.0 0.267 0.267 0.394 0.000 -0.000 -0.000 3/8250 180.0 0.252 0.252 0.372 0.000 -0.000 -0.000 3/8250 190.0 0.239 0.239 0.352 0.000 -0.000 -0.000 3/8250 200.0 0.227 0.227 0.334 0.000 -0.000 -0.000 3/8250 210.0 0.216 0.216 0.318 0.000 -0.000 -0.000 3/8250 220.0 0.206 0.206 0.304 0.000 -0.000 -0.000 3/8250 230.0 0.197 0.197 0.290 0.000 -0.000 -0.000 3/8250 240.0 0.188 0.188 0.278 0.000 -0.000 -0.000 3/8250 250.0 0.181 0.181 0.267 0.000 -0.000 -0.000 3/8250 260.0 0.174 0.174 0.257 0.000 -0.000 -0.000 3/8250 270.0 0.167 0.167 0.247 0.000 -0.000 -0.000 3/8250 280.0 0.161 0.161 0.238 0.000 -0.000 -0.000 3/8250 290.0 0.156 0.156 0.230 0.000 -0.000 -0.000 3/8250 300.0 0.150 0.150 0.223 0.000 -0.000 -0.000 3/8250 310.0 0.146 0.146 0.215 0.000 -0.000 -0.000 3/8250 320.0 0.141 0.141 0.209 0.000 -0.000 -0.000 3/8250 330.0 0.137 0.137 0.202 0.000 -0.000 -0.000 3/8250 340.0 0.133 0.133 0.196 0.000 -0.000 -0.000 3/8250 350.0 0.129 0.129 0.191 0.000 -0.000 -0.000 3/8250 360.0 0.125 0.125 0.185 0.000 -0.000 -0.000 3/8250 370.0 0.122 0.122 0.180 0.000 -0.000 -0.000 3/8250 380.0 0.119 0.119 0.176 0.000 -0.000 -0.000 3/8250 390.0 0.116 0.116 0.171 0.000 -0.000 -0.000 3/8250 400.0 0.113 0.113 0.167 0.000 -0.000 -0.000 3/8250 410.0 0.110 0.110 0.163 0.000 -0.000 -0.000 3/8250 420.0 0.107 0.107 0.159 0.000 -0.000 -0.000 3/8250 430.0 0.105 0.105 0.155 0.000 -0.000 -0.000 3/8250 440.0 0.102 0.102 0.152 0.000 -0.000 -0.000 3/8250 450.0 0.100 0.100 0.148 0.000 -0.000 -0.000 3/8250 460.0 0.098 0.098 0.145 0.000 -0.000 -0.000 3/8250 470.0 0.096 0.096 0.142 0.000 -0.000 -0.000 3/8250 480.0 0.094 0.094 0.139 0.000 -0.000 -0.000 3/8250 490.0 0.092 0.092 0.136 0.000 -0.000 -0.000 3/8250 500.0 0.090 0.090 0.133 0.000 -0.000 -0.000 3/8250 510.0 0.088 0.088 0.131 0.000 -0.000 -0.000 3/8250 520.0 0.087 0.087 0.128 0.000 -0.000 -0.000 3/8250 530.0 0.085 0.085 0.126 0.000 -0.000 -0.000 3/8250 540.0 0.083 0.083 0.124 0.000 -0.000 -0.000 3/8250 550.0 0.082 0.082 0.121 0.000 -0.000 -0.000 3/8250 560.0 0.080 0.080 0.119 0.000 -0.000 -0.000 3/8250 570.0 0.079 0.079 0.117 0.000 -0.000 -0.000 3/8250 580.0 0.078 0.078 0.115 0.000 -0.000 -0.000 3/8250 590.0 0.076 0.076 0.113 0.000 -0.000 -0.000 3/8250 600.0 0.075 0.075 0.111 0.000 -0.000 -0.000 3/8250 610.0 0.074 0.074 0.109 0.000 -0.000 -0.000 3/8250 620.0 0.073 0.073 0.108 0.000 -0.000 -0.000 3/8250 630.0 0.071 0.071 0.106 0.000 -0.000 -0.000 3/8250 640.0 0.070 0.070 0.104 0.000 -0.000 -0.000 3/8250 650.0 0.069 0.069 0.103 0.000 -0.000 -0.000 3/8250 660.0 0.068 0.068 0.101 0.000 -0.000 -0.000 3/8250 670.0 0.067 0.067 0.100 0.000 -0.000 -0.000 3/8250 680.0 0.066 0.066 0.098 0.000 -0.000 -0.000 3/8250 690.0 0.065 0.065 0.097 0.000 -0.000 -0.000 3/8250 700.0 0.064 0.064 0.095 0.000 -0.000 -0.000 3/8250 710.0 0.063 0.063 0.094 0.000 -0.000 -0.000 3/8250 720.0 0.063 0.063 0.093 0.000 -0.000 -0.000 3/8250 730.0 0.062 0.062 0.091 0.000 -0.000 -0.000 3/8250 740.0 0.061 0.061 0.090 0.000 -0.000 -0.000 3/8250 750.0 0.060 0.060 0.089 0.000 -0.000 -0.000 3/8250 760.0 0.059 0.059 0.088 0.000 -0.000 -0.000 3/8250 770.0 0.058 0.058 0.087 0.000 -0.000 -0.000 3/8250 780.0 0.058 0.058 0.086 0.000 -0.000 -0.000 3/8250 790.0 0.057 0.057 0.084 0.000 -0.000 -0.000 3/8250 800.0 0.056 0.056 0.083 0.000 -0.000 -0.000 3/8250 810.0 0.056 0.056 0.082 0.000 -0.000 -0.000 3/8250 820.0 0.055 0.055 0.081 0.000 -0.000 -0.000 3/8250 830.0 0.054 0.054 0.080 0.000 -0.000 -0.000 3/8250 840.0 0.054 0.054 0.079 0.000 -0.000 -0.000 3/8250 850.0 0.053 0.053 0.079 0.000 -0.000 -0.000 3/8250 860.0 0.052 0.052 0.078 0.000 -0.000 -0.000 3/8250 870.0 0.052 0.052 0.077 0.000 -0.000 -0.000 3/8250 880.0 0.051 0.051 0.076 0.000 -0.000 -0.000 3/8250 890.0 0.051 0.051 0.075 0.000 -0.000 -0.000 3/8250 900.0 0.050 0.050 0.074 0.000 -0.000 -0.000 3/8250 910.0 0.049 0.049 0.073 0.000 -0.000 -0.000 3/8250 920.0 0.049 0.049 0.073 0.000 -0.000 -0.000 3/8250 930.0 0.048 0.048 0.072 0.000 -0.000 -0.000 3/8250 940.0 0.048 0.048 0.071 0.000 -0.000 -0.000 3/8250 950.0 0.047 0.047 0.070 0.000 -0.000 -0.000 3/8250 960.0 0.047 0.047 0.070 0.000 -0.000 -0.000 3/8250 970.0 0.046 0.046 0.069 0.000 -0.000 -0.000 3/8250 980.0 0.046 0.046 0.068 0.000 -0.000 -0.000 3/8250 990.0 0.045 0.045 0.067 0.000 -0.000 -0.000 3/8250 1000.0 0.045 0.045 0.067 0.000 -0.000 -0.000 3/8250 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:03:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|