----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:31:34]------------------------- 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 6.521076407032600 3.764945219006381 5.494127893333327 b -6.521076407032586 3.764945219006381 5.494127893333327 c 0.000000000000007 -7.529890438012773 5.494127893333327 Atomic positions (fractional): *1 Rb 0.22191666688403 0.55851541300850 0.43067684796412 85.468 2 Rb 0.43067684796412 0.22191666688403 0.55851541300850 85.468 3 Rb 0.55851541300850 0.43067684796413 0.22191666688403 85.468 4 Rb 0.94148458699150 0.27808333311597 0.06932315203588 85.468 5 Rb 0.06932315203588 0.94148458699150 0.27808333311597 85.468 6 Rb 0.27808333311597 0.06932315203588 0.94148458699150 85.468 7 Rb 0.77808333311597 0.44148458699150 0.56932315203588 85.468 8 Rb 0.56932315203588 0.77808333311597 0.44148458699150 85.468 9 Rb 0.44148458699150 0.56932315203588 0.77808333311597 85.468 10 Rb 0.05851541300850 0.72191666688403 0.93067684796412 85.468 11 Rb 0.93067684796412 0.05851541300850 0.72191666688403 85.468 12 Rb 0.72191666688403 0.93067684796413 0.05851541300850 85.468 *13 Br 0.87601362058843 0.62398637941157 0.25000000000000 79.904 14 Br 0.25000000000000 0.87601362058844 0.62398637941157 79.904 15 Br 0.62398637941157 0.25000000000000 0.87601362058844 79.904 16 Br 0.12398637941156 0.37601362058844 0.75000000000000 79.904 17 Br 0.75000000000000 0.12398637941157 0.37601362058844 79.904 18 Br 0.37601362058844 0.75000000000000 0.12398637941156 79.904 *19 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 20 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 *21 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 22 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.042152814065187 0.000000000000000 0.000000000000000 b -6.521076407032593 11.294835657019155 0.000000000000000 c 0.000000000000000 0.000000000000000 16.482383679999998 Atomic positions (fractional): *1 Rb 0.48488035759848 0.30635946132143 0.73703630928555 85.468 > 1 2 Rb 0.69364053867857 0.17852089627705 0.73703630928555 85.468 > 2 3 Rb 0.82147910372295 0.51511964240152 0.73703630928555 85.468 > 3 4 Rb 0.17852089627705 0.69364053867857 0.76296369071445 85.468 > 4 5 Rb 0.30635946132143 0.48488035759848 0.76296369071445 85.468 > 5 6 Rb 0.51511964240152 0.82147910372295 0.76296369071445 85.468 > 6 7 Rb 0.84845297573486 0.36030720534524 0.92963035738111 85.468 > 7 8 Rb 0.63969279465476 0.48814577038962 0.92963035738111 85.468 > 8 9 Rb 0.51185422961038 0.15154702426514 0.92963035738111 85.468 > 9 10 Rb 0.15481243705628 0.97302612798809 0.90370297595222 85.468 > 10 11 Rb 0.02697387201191 0.18178630906819 0.90370297595222 85.468 > 11 12 Rb 0.81821369093181 0.84518756294372 0.90370297595222 85.468 > 12 13 Rb 0.15154702426514 0.63969279465476 0.07036964261888 85.468 > 1 14 Rb 0.36030720534524 0.51185422961038 0.07036964261888 85.468 > 2 15 Rb 0.48814577038962 0.84845297573486 0.07036964261888 85.468 > 3 16 Rb 0.84518756294372 0.02697387201191 0.09629702404778 85.468 > 4 17 Rb 0.97302612798809 0.81821369093181 0.09629702404778 85.468 > 5 18 Rb 0.18178630906819 0.15481243705628 0.09629702404778 85.468 > 6 19 Rb 0.51511964240152 0.69364053867857 0.26296369071445 85.468 > 7 20 Rb 0.30635946132143 0.82147910372295 0.26296369071445 85.468 > 8 21 Rb 0.17852089627705 0.48488035759848 0.26296369071445 85.468 > 9 22 Rb 0.82147910372295 0.30635946132143 0.23703630928555 85.468 > 10 23 Rb 0.69364053867857 0.51511964240152 0.23703630928555 85.468 > 11 24 Rb 0.48488035759848 0.17852089627705 0.23703630928555 85.468 > 12 25 Rb 0.81821369093181 0.97302612798809 0.40370297595222 85.468 > 1 26 Rb 0.02697387201191 0.84518756294372 0.40370297595222 85.468 > 2 27 Rb 0.15481243705628 0.18178630906819 0.40370297595222 85.468 > 3 28 Rb 0.51185422961038 0.36030720534524 0.42963035738111 85.468 > 4 29 Rb 0.63969279465476 0.15154702426514 0.42963035738111 85.468 > 5 30 Rb 0.84845297573486 0.48814577038962 0.42963035738111 85.468 > 6 31 Rb 0.18178630906819 0.02697387201191 0.59629702404778 85.468 > 7 32 Rb 0.97302612798809 0.15481243705628 0.59629702404778 85.468 > 8 33 Rb 0.84518756294372 0.81821369093181 0.59629702404778 85.468 > 9 34 Rb 0.48814577038962 0.63969279465476 0.57036964261889 85.468 > 10 35 Rb 0.36030720534524 0.84845297573486 0.57036964261889 85.468 > 11 36 Rb 0.15154702426514 0.51185422961038 0.57036964261889 85.468 > 12 *37 Br 0.95934695392177 0.66666666666667 0.91666666666667 79.904 > 13 38 Br 0.33333333333333 0.29268028725510 0.91666666666667 79.904 > 14 39 Br 0.70731971274490 0.04065304607823 0.91666666666667 79.904 > 15 40 Br 0.37398637941156 0.00000000000000 0.75000000000000 79.904 > 16 41 Br 0.00000000000000 0.37398637941156 0.75000000000000 79.904 > 17 42 Br 0.62601362058844 0.62601362058844 0.75000000000000 79.904 > 18 *43 Br 0.66666666666667 0.33333333333333 0.58333333333333 79.904 > 19 44 Br 0.66666666666667 0.33333333333333 0.08333333333333 79.904 > 20 45 Br 0.62601362058844 0.00000000000000 0.25000000000000 79.904 > 13 46 Br 0.00000000000000 0.62601362058844 0.25000000000000 79.904 > 14 47 Br 0.37398637941156 0.37398637941156 0.25000000000000 79.904 > 15 48 Br 0.04065304607823 0.33333333333333 0.08333333333333 79.904 > 16 49 Br 0.66666666666667 0.70731971274490 0.08333333333333 79.904 > 17 50 Br 0.29268028725510 0.95934695392177 0.08333333333333 79.904 > 18 51 Br 0.33333333333333 0.66666666666667 0.91666666666667 79.904 > 19 52 Br 0.33333333333333 0.66666666666667 0.41666666666667 79.904 > 20 53 Br 0.29268028725510 0.33333333333333 0.58333333333333 79.904 > 13 54 Br 0.66666666666667 0.95934695392177 0.58333333333333 79.904 > 14 55 Br 0.04065304607823 0.70731971274490 0.58333333333333 79.904 > 15 56 Br 0.70731971274490 0.66666666666667 0.41666666666667 79.904 > 16 57 Br 0.33333333333333 0.04065304607823 0.41666666666667 79.904 > 17 58 Br 0.95934695392177 0.29268028725510 0.41666666666667 79.904 > 18 59 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 19 60 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 20 *61 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 21 62 O 0.66666666666667 0.33333333333333 0.83333333333333 15.999 > 22 63 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 21 64 O 0.33333333333333 0.66666666666667 0.16666666666667 15.999 > 22 65 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 21 66 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.042152814065187 0.000000000000000 0.000000000000000 b -6.521076407032593 11.294835657019155 0.000000000000000 c 0.000000000000000 0.000000000000000 16.482383679999998 Atomic positions (fractional): *1 Rb 0.48488035759848 0.30635946132143 0.73703630928555 85.468 > 1 2 Rb 0.69364053867857 0.17852089627705 0.73703630928555 85.468 > 2 3 Rb 0.82147910372295 0.51511964240152 0.73703630928555 85.468 > 3 4 Rb 0.17852089627705 0.69364053867857 0.76296369071445 85.468 > 4 5 Rb 0.30635946132143 0.48488035759848 0.76296369071445 85.468 > 5 6 Rb 0.51511964240152 0.82147910372295 0.76296369071445 85.468 > 6 7 Rb 0.84845297573486 0.36030720534524 0.92963035738111 85.468 > 7 8 Rb 0.63969279465476 0.48814577038962 0.92963035738111 85.468 > 8 9 Rb 0.51185422961038 0.15154702426514 0.92963035738111 85.468 > 9 10 Rb 0.15481243705628 0.97302612798809 0.90370297595222 85.468 > 10 11 Rb 0.02697387201191 0.18178630906819 0.90370297595222 85.468 > 11 12 Rb 0.81821369093181 0.84518756294372 0.90370297595222 85.468 > 12 13 Rb 0.15154702426514 0.63969279465476 0.07036964261888 85.468 > 1 14 Rb 0.36030720534524 0.51185422961038 0.07036964261888 85.468 > 2 15 Rb 0.48814577038962 0.84845297573486 0.07036964261888 85.468 > 3 16 Rb 0.84518756294372 0.02697387201191 0.09629702404778 85.468 > 4 17 Rb 0.97302612798809 0.81821369093181 0.09629702404778 85.468 > 5 18 Rb 0.18178630906819 0.15481243705628 0.09629702404778 85.468 > 6 19 Rb 0.51511964240152 0.69364053867857 0.26296369071445 85.468 > 7 20 Rb 0.30635946132143 0.82147910372295 0.26296369071445 85.468 > 8 21 Rb 0.17852089627705 0.48488035759848 0.26296369071445 85.468 > 9 22 Rb 0.82147910372295 0.30635946132143 0.23703630928555 85.468 > 10 23 Rb 0.69364053867857 0.51511964240152 0.23703630928555 85.468 > 11 24 Rb 0.48488035759848 0.17852089627705 0.23703630928555 85.468 > 12 25 Rb 0.81821369093181 0.97302612798809 0.40370297595222 85.468 > 1 26 Rb 0.02697387201191 0.84518756294372 0.40370297595222 85.468 > 2 27 Rb 0.15481243705628 0.18178630906819 0.40370297595222 85.468 > 3 28 Rb 0.51185422961038 0.36030720534524 0.42963035738111 85.468 > 4 29 Rb 0.63969279465476 0.15154702426514 0.42963035738111 85.468 > 5 30 Rb 0.84845297573486 0.48814577038962 0.42963035738111 85.468 > 6 31 Rb 0.18178630906819 0.02697387201191 0.59629702404778 85.468 > 7 32 Rb 0.97302612798809 0.15481243705628 0.59629702404778 85.468 > 8 33 Rb 0.84518756294372 0.81821369093181 0.59629702404778 85.468 > 9 34 Rb 0.48814577038962 0.63969279465476 0.57036964261889 85.468 > 10 35 Rb 0.36030720534524 0.84845297573486 0.57036964261889 85.468 > 11 36 Rb 0.15154702426514 0.51185422961038 0.57036964261889 85.468 > 12 *37 Br 0.95934695392177 0.66666666666667 0.91666666666667 79.904 > 13 38 Br 0.33333333333333 0.29268028725510 0.91666666666667 79.904 > 14 39 Br 0.70731971274490 0.04065304607823 0.91666666666667 79.904 > 15 40 Br 0.37398637941156 0.00000000000000 0.75000000000000 79.904 > 16 41 Br 0.00000000000000 0.37398637941156 0.75000000000000 79.904 > 17 42 Br 0.62601362058844 0.62601362058844 0.75000000000000 79.904 > 18 *43 Br 0.66666666666667 0.33333333333333 0.58333333333333 79.904 > 19 44 Br 0.66666666666667 0.33333333333333 0.08333333333333 79.904 > 20 45 Br 0.62601362058844 0.00000000000000 0.25000000000000 79.904 > 13 46 Br 0.00000000000000 0.62601362058844 0.25000000000000 79.904 > 14 47 Br 0.37398637941156 0.37398637941156 0.25000000000000 79.904 > 15 48 Br 0.04065304607823 0.33333333333333 0.08333333333333 79.904 > 16 49 Br 0.66666666666667 0.70731971274490 0.08333333333333 79.904 > 17 50 Br 0.29268028725510 0.95934695392177 0.08333333333333 79.904 > 18 51 Br 0.33333333333333 0.66666666666667 0.91666666666667 79.904 > 19 52 Br 0.33333333333333 0.66666666666667 0.41666666666667 79.904 > 20 53 Br 0.29268028725510 0.33333333333333 0.58333333333333 79.904 > 13 54 Br 0.66666666666667 0.95934695392177 0.58333333333333 79.904 > 14 55 Br 0.04065304607823 0.70731971274490 0.58333333333333 79.904 > 15 56 Br 0.70731971274490 0.66666666666667 0.41666666666667 79.904 > 16 57 Br 0.33333333333333 0.04065304607823 0.41666666666667 79.904 > 17 58 Br 0.95934695392177 0.29268028725510 0.41666666666667 79.904 > 18 59 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 19 60 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 20 *61 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 21 62 O 0.66666666666667 0.33333333333333 0.83333333333333 15.999 > 22 63 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 21 64 O 0.33333333333333 0.66666666666667 0.16666666666667 15.999 > 22 65 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 21 66 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7827334 -0.0000000 0.0000000 0.0000000 2.7827334 0.0000000 0.0000000 0.0000000 2.8094862 -------------------------- Born effective charges -------------------------- 1 Rb 1.2221599 0.0104429 0.1089702 -0.0027216 1.0663709 -0.0052820 0.1018075 -0.0048230 1.1870584 2 Rb 1.1086616 -0.0628067 -0.0499108 -0.0759712 1.1798692 0.0970119 -0.0467269 0.0905794 1.1870584 3 Rb 1.1019747 0.0721105 -0.0590594 0.0589460 1.1865561 -0.0917300 -0.0550806 -0.0857564 1.1870584 4 Rb 1.2221599 -0.0104429 -0.1089702 0.0027216 1.0663709 -0.0052820 -0.1018075 -0.0048230 1.1870584 5 Rb 1.1019747 -0.0721105 0.0590594 -0.0589460 1.1865561 -0.0917300 0.0550806 -0.0857564 1.1870584 6 Rb 1.1086616 0.0628067 0.0499108 0.0759712 1.1798692 0.0970119 0.0467269 0.0905794 1.1870584 7 Rb 1.2221599 0.0104429 0.1089702 -0.0027216 1.0663709 -0.0052820 0.1018075 -0.0048230 1.1870584 8 Rb 1.1086616 -0.0628067 -0.0499108 -0.0759712 1.1798692 0.0970119 -0.0467269 0.0905794 1.1870584 9 Rb 1.1019747 0.0721105 -0.0590594 0.0589460 1.1865561 -0.0917300 -0.0550806 -0.0857564 1.1870584 10 Rb 1.2221599 -0.0104429 -0.1089702 0.0027216 1.0663709 -0.0052820 -0.1018075 -0.0048230 1.1870584 11 Rb 1.1019747 -0.0721105 0.0590594 -0.0589460 1.1865561 -0.0917300 0.0550806 -0.0857564 1.1870584 12 Rb 1.1086616 0.0628067 0.0499108 0.0759712 1.1798692 0.0970119 0.0467269 0.0905794 1.1870584 13 Br -1.1731789 0.0000000 0.0000000 -0.0000000 -1.2839475 -0.1401682 0.0000000 -0.1140273 -1.1373076 14 Br -1.2562553 -0.0479642 0.1213892 -0.0479642 -1.2008710 0.0700841 0.0987505 0.0570137 -1.1373076 15 Br -1.2562553 0.0479642 -0.1213892 0.0479642 -1.2008710 0.0700841 -0.0987505 0.0570137 -1.1373076 16 Br -1.1731789 0.0000000 0.0000000 -0.0000000 -1.2839475 -0.1401682 0.0000000 -0.1140273 -1.1373076 17 Br -1.2562553 -0.0479642 0.1213892 -0.0479642 -1.2008710 0.0700841 0.0987505 0.0570137 -1.1373076 18 Br -1.2562553 0.0479642 -0.1213892 0.0479642 -1.2008710 0.0700841 -0.0987505 0.0570137 -1.1373076 19 Br -0.9994004 0.0000000 0.0000000 -0.0000000 -0.9994004 -0.0000000 0.0000000 -0.0000000 -1.4229880 20 Br -0.9994004 0.0000000 0.0000000 -0.0000000 -0.9994004 -0.0000000 0.0000000 -0.0000000 -1.4229880 21 O -2.1805022 0.0275270 0.0000000 -0.0275270 -2.1805022 -0.0000000 0.0000000 -0.0000000 -2.2874398 22 O -2.1805022 -0.0275270 0.0000000 0.0275270 -2.1805022 -0.0000000 0.0000000 -0.0000000 -2.2874398 ---------------------------------------------------------------------------- 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: 300 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: 0.323 Solver_block: 200 / 240 - Time: 0.326 Solver_block: 240 / 240 - Time: 0.171 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.945 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 300 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 08:31:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:31:45]------------------------- 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 6.521076407032600 3.764945219006381 5.494127893333327 b -6.521076407032586 3.764945219006381 5.494127893333327 c 0.000000000000007 -7.529890438012773 5.494127893333327 Atomic positions (fractional): 1 Rb 0.22191666688403 0.55851541300850 0.43067684796412 85.468 2 Rb 0.43067684796412 0.22191666688403 0.55851541300850 85.468 3 Rb 0.55851541300850 0.43067684796413 0.22191666688403 85.468 4 Rb 0.94148458699150 0.27808333311597 0.06932315203588 85.468 5 Rb 0.06932315203588 0.94148458699150 0.27808333311597 85.468 6 Rb 0.27808333311597 0.06932315203588 0.94148458699150 85.468 7 Rb 0.77808333311597 0.44148458699150 0.56932315203588 85.468 8 Rb 0.56932315203588 0.77808333311597 0.44148458699150 85.468 9 Rb 0.44148458699150 0.56932315203588 0.77808333311597 85.468 10 Rb 0.05851541300850 0.72191666688403 0.93067684796412 85.468 11 Rb 0.93067684796412 0.05851541300850 0.72191666688403 85.468 12 Rb 0.72191666688403 0.93067684796413 0.05851541300850 85.468 13 Br 0.87601362058843 0.62398637941157 0.25000000000000 79.904 14 Br 0.25000000000000 0.87601362058844 0.62398637941157 79.904 15 Br 0.62398637941157 0.25000000000000 0.87601362058844 79.904 16 Br 0.12398637941156 0.37601362058844 0.75000000000000 79.904 17 Br 0.75000000000000 0.12398637941157 0.37601362058844 79.904 18 Br 0.37601362058844 0.75000000000000 0.12398637941156 79.904 19 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 20 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 21 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 22 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.042152814065187 0.000000000000000 0.000000000000000 b -6.521076407032593 11.294835657019155 0.000000000000000 c 0.000000000000000 0.000000000000000 16.482383679999998 Atomic positions (fractional): 1 Rb 0.48488035759848 0.30635946132143 0.73703630928555 85.468 > 1 2 Rb 0.69364053867857 0.17852089627705 0.73703630928555 85.468 > 2 3 Rb 0.82147910372295 0.51511964240152 0.73703630928555 85.468 > 3 4 Rb 0.17852089627705 0.69364053867857 0.76296369071445 85.468 > 4 5 Rb 0.30635946132143 0.48488035759848 0.76296369071445 85.468 > 5 6 Rb 0.51511964240152 0.82147910372295 0.76296369071445 85.468 > 6 7 Rb 0.84845297573486 0.36030720534524 0.92963035738111 85.468 > 7 8 Rb 0.63969279465476 0.48814577038962 0.92963035738111 85.468 > 8 9 Rb 0.51185422961038 0.15154702426514 0.92963035738111 85.468 > 9 10 Rb 0.15481243705628 0.97302612798809 0.90370297595222 85.468 > 10 11 Rb 0.02697387201191 0.18178630906819 0.90370297595222 85.468 > 11 12 Rb 0.81821369093181 0.84518756294372 0.90370297595222 85.468 > 12 13 Rb 0.15154702426514 0.63969279465476 0.07036964261888 85.468 > 1 14 Rb 0.36030720534524 0.51185422961038 0.07036964261888 85.468 > 2 15 Rb 0.48814577038962 0.84845297573486 0.07036964261888 85.468 > 3 16 Rb 0.84518756294372 0.02697387201191 0.09629702404778 85.468 > 4 17 Rb 0.97302612798809 0.81821369093181 0.09629702404778 85.468 > 5 18 Rb 0.18178630906819 0.15481243705628 0.09629702404778 85.468 > 6 19 Rb 0.51511964240152 0.69364053867857 0.26296369071445 85.468 > 7 20 Rb 0.30635946132143 0.82147910372295 0.26296369071445 85.468 > 8 21 Rb 0.17852089627705 0.48488035759848 0.26296369071445 85.468 > 9 22 Rb 0.82147910372295 0.30635946132143 0.23703630928555 85.468 > 10 23 Rb 0.69364053867857 0.51511964240152 0.23703630928555 85.468 > 11 24 Rb 0.48488035759848 0.17852089627705 0.23703630928555 85.468 > 12 25 Rb 0.81821369093181 0.97302612798809 0.40370297595222 85.468 > 1 26 Rb 0.02697387201191 0.84518756294372 0.40370297595222 85.468 > 2 27 Rb 0.15481243705628 0.18178630906819 0.40370297595222 85.468 > 3 28 Rb 0.51185422961038 0.36030720534524 0.42963035738111 85.468 > 4 29 Rb 0.63969279465476 0.15154702426514 0.42963035738111 85.468 > 5 30 Rb 0.84845297573486 0.48814577038962 0.42963035738111 85.468 > 6 31 Rb 0.18178630906819 0.02697387201191 0.59629702404778 85.468 > 7 32 Rb 0.97302612798809 0.15481243705628 0.59629702404778 85.468 > 8 33 Rb 0.84518756294372 0.81821369093181 0.59629702404778 85.468 > 9 34 Rb 0.48814577038962 0.63969279465476 0.57036964261889 85.468 > 10 35 Rb 0.36030720534524 0.84845297573486 0.57036964261889 85.468 > 11 36 Rb 0.15154702426514 0.51185422961038 0.57036964261889 85.468 > 12 37 Br 0.95934695392177 0.66666666666667 0.91666666666667 79.904 > 37 38 Br 0.33333333333333 0.29268028725510 0.91666666666667 79.904 > 38 39 Br 0.70731971274490 0.04065304607823 0.91666666666667 79.904 > 39 40 Br 0.37398637941156 0.00000000000000 0.75000000000000 79.904 > 40 41 Br 0.00000000000000 0.37398637941156 0.75000000000000 79.904 > 41 42 Br 0.62601362058844 0.62601362058844 0.75000000000000 79.904 > 42 43 Br 0.66666666666667 0.33333333333333 0.58333333333333 79.904 > 43 44 Br 0.66666666666667 0.33333333333333 0.08333333333333 79.904 > 44 45 Br 0.62601362058844 0.00000000000000 0.25000000000000 79.904 > 37 46 Br 0.00000000000000 0.62601362058844 0.25000000000000 79.904 > 38 47 Br 0.37398637941156 0.37398637941156 0.25000000000000 79.904 > 39 48 Br 0.04065304607823 0.33333333333333 0.08333333333333 79.904 > 40 49 Br 0.66666666666667 0.70731971274490 0.08333333333333 79.904 > 41 50 Br 0.29268028725510 0.95934695392177 0.08333333333333 79.904 > 42 51 Br 0.33333333333333 0.66666666666667 0.91666666666667 79.904 > 43 52 Br 0.33333333333333 0.66666666666667 0.41666666666667 79.904 > 44 53 Br 0.29268028725510 0.33333333333333 0.58333333333333 79.904 > 37 54 Br 0.66666666666667 0.95934695392177 0.58333333333333 79.904 > 38 55 Br 0.04065304607823 0.70731971274490 0.58333333333333 79.904 > 39 56 Br 0.70731971274490 0.66666666666667 0.41666666666667 79.904 > 40 57 Br 0.33333333333333 0.04065304607823 0.41666666666667 79.904 > 41 58 Br 0.95934695392177 0.29268028725510 0.41666666666667 79.904 > 42 59 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 43 60 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 44 61 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 61 62 O 0.66666666666667 0.33333333333333 0.83333333333333 15.999 > 62 63 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 61 64 O 0.33333333333333 0.66666666666667 0.16666666666667 15.999 > 62 65 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 61 66 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7827334 -0.0000000 0.0000000 0.0000000 2.7827334 0.0000000 0.0000000 0.0000000 2.8094862 -------------------------- Born effective charges -------------------------- 1 Rb 1.2221599 0.0104429 0.1089702 -0.0027216 1.0663709 -0.0052820 0.1018075 -0.0048230 1.1870584 2 Rb 1.1086616 -0.0628067 -0.0499108 -0.0759712 1.1798692 0.0970119 -0.0467269 0.0905794 1.1870584 3 Rb 1.1019747 0.0721105 -0.0590594 0.0589460 1.1865561 -0.0917300 -0.0550806 -0.0857564 1.1870584 4 Rb 1.2221599 -0.0104429 -0.1089702 0.0027216 1.0663709 -0.0052820 -0.1018075 -0.0048230 1.1870584 5 Rb 1.1019747 -0.0721105 0.0590594 -0.0589460 1.1865561 -0.0917300 0.0550806 -0.0857564 1.1870584 6 Rb 1.1086616 0.0628067 0.0499108 0.0759712 1.1798692 0.0970119 0.0467269 0.0905794 1.1870584 7 Rb 1.2221599 0.0104429 0.1089702 -0.0027216 1.0663709 -0.0052820 0.1018075 -0.0048230 1.1870584 8 Rb 1.1086616 -0.0628067 -0.0499108 -0.0759712 1.1798692 0.0970119 -0.0467269 0.0905794 1.1870584 9 Rb 1.1019747 0.0721105 -0.0590594 0.0589460 1.1865561 -0.0917300 -0.0550806 -0.0857564 1.1870584 10 Rb 1.2221599 -0.0104429 -0.1089702 0.0027216 1.0663709 -0.0052820 -0.1018075 -0.0048230 1.1870584 11 Rb 1.1019747 -0.0721105 0.0590594 -0.0589460 1.1865561 -0.0917300 0.0550806 -0.0857564 1.1870584 12 Rb 1.1086616 0.0628067 0.0499108 0.0759712 1.1798692 0.0970119 0.0467269 0.0905794 1.1870584 13 Br -1.1731789 0.0000000 0.0000000 -0.0000000 -1.2839475 -0.1401682 0.0000000 -0.1140273 -1.1373076 14 Br -1.2562553 -0.0479642 0.1213892 -0.0479642 -1.2008710 0.0700841 0.0987505 0.0570137 -1.1373076 15 Br -1.2562553 0.0479642 -0.1213892 0.0479642 -1.2008710 0.0700841 -0.0987505 0.0570137 -1.1373076 16 Br -1.1731789 0.0000000 0.0000000 -0.0000000 -1.2839475 -0.1401682 0.0000000 -0.1140273 -1.1373076 17 Br -1.2562553 -0.0479642 0.1213892 -0.0479642 -1.2008710 0.0700841 0.0987505 0.0570137 -1.1373076 18 Br -1.2562553 0.0479642 -0.1213892 0.0479642 -1.2008710 0.0700841 -0.0987505 0.0570137 -1.1373076 19 Br -0.9994004 0.0000000 0.0000000 -0.0000000 -0.9994004 -0.0000000 0.0000000 -0.0000000 -1.4229880 20 Br -0.9994004 0.0000000 0.0000000 -0.0000000 -0.9994004 -0.0000000 0.0000000 -0.0000000 -1.4229880 21 O -2.1805022 0.0275270 0.0000000 -0.0275270 -2.1805022 -0.0000000 0.0000000 -0.0000000 -2.2874398 22 O -2.1805022 -0.0275270 0.0000000 0.0275270 -2.1805022 -0.0000000 0.0000000 -0.0000000 -2.2874398 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:31:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:31:52]------------------------- 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 6.521076407032600 3.764945219006381 5.494127893333327 b -6.521076407032586 3.764945219006381 5.494127893333327 c 0.000000000000007 -7.529890438012773 5.494127893333327 Atomic positions (fractional): 1 Rb 0.22191666688403 0.55851541300850 0.43067684796412 85.468 2 Rb 0.43067684796412 0.22191666688403 0.55851541300850 85.468 3 Rb 0.55851541300850 0.43067684796413 0.22191666688403 85.468 4 Rb 0.94148458699150 0.27808333311597 0.06932315203588 85.468 5 Rb 0.06932315203588 0.94148458699150 0.27808333311597 85.468 6 Rb 0.27808333311597 0.06932315203588 0.94148458699150 85.468 7 Rb 0.77808333311597 0.44148458699150 0.56932315203588 85.468 8 Rb 0.56932315203588 0.77808333311597 0.44148458699150 85.468 9 Rb 0.44148458699150 0.56932315203588 0.77808333311597 85.468 10 Rb 0.05851541300850 0.72191666688403 0.93067684796412 85.468 11 Rb 0.93067684796412 0.05851541300850 0.72191666688403 85.468 12 Rb 0.72191666688403 0.93067684796413 0.05851541300850 85.468 13 Br 0.87601362058843 0.62398637941157 0.25000000000000 79.904 14 Br 0.25000000000000 0.87601362058844 0.62398637941157 79.904 15 Br 0.62398637941157 0.25000000000000 0.87601362058844 79.904 16 Br 0.12398637941156 0.37601362058844 0.75000000000000 79.904 17 Br 0.75000000000000 0.12398637941157 0.37601362058844 79.904 18 Br 0.37601362058844 0.75000000000000 0.12398637941156 79.904 19 Br 0.25000000000000 0.25000000000000 0.25000000000000 79.904 20 Br 0.75000000000000 0.75000000000000 0.75000000000000 79.904 21 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 22 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.042152814065187 0.000000000000000 0.000000000000000 b -6.521076407032593 11.294835657019155 0.000000000000000 c 0.000000000000000 0.000000000000000 16.482383679999998 Atomic positions (fractional): 1 Rb 0.48488035759848 0.30635946132143 0.73703630928555 85.468 > 1 2 Rb 0.69364053867857 0.17852089627705 0.73703630928555 85.468 > 2 3 Rb 0.82147910372295 0.51511964240152 0.73703630928555 85.468 > 3 4 Rb 0.17852089627705 0.69364053867857 0.76296369071445 85.468 > 4 5 Rb 0.30635946132143 0.48488035759848 0.76296369071445 85.468 > 5 6 Rb 0.51511964240152 0.82147910372295 0.76296369071445 85.468 > 6 7 Rb 0.84845297573486 0.36030720534524 0.92963035738111 85.468 > 7 8 Rb 0.63969279465476 0.48814577038962 0.92963035738111 85.468 > 8 9 Rb 0.51185422961038 0.15154702426514 0.92963035738111 85.468 > 9 10 Rb 0.15481243705628 0.97302612798809 0.90370297595222 85.468 > 10 11 Rb 0.02697387201191 0.18178630906819 0.90370297595222 85.468 > 11 12 Rb 0.81821369093181 0.84518756294372 0.90370297595222 85.468 > 12 13 Rb 0.15154702426514 0.63969279465476 0.07036964261888 85.468 > 1 14 Rb 0.36030720534524 0.51185422961038 0.07036964261888 85.468 > 2 15 Rb 0.48814577038962 0.84845297573486 0.07036964261888 85.468 > 3 16 Rb 0.84518756294372 0.02697387201191 0.09629702404778 85.468 > 4 17 Rb 0.97302612798809 0.81821369093181 0.09629702404778 85.468 > 5 18 Rb 0.18178630906819 0.15481243705628 0.09629702404778 85.468 > 6 19 Rb 0.51511964240152 0.69364053867857 0.26296369071445 85.468 > 7 20 Rb 0.30635946132143 0.82147910372295 0.26296369071445 85.468 > 8 21 Rb 0.17852089627705 0.48488035759848 0.26296369071445 85.468 > 9 22 Rb 0.82147910372295 0.30635946132143 0.23703630928555 85.468 > 10 23 Rb 0.69364053867857 0.51511964240152 0.23703630928555 85.468 > 11 24 Rb 0.48488035759848 0.17852089627705 0.23703630928555 85.468 > 12 25 Rb 0.81821369093181 0.97302612798809 0.40370297595222 85.468 > 1 26 Rb 0.02697387201191 0.84518756294372 0.40370297595222 85.468 > 2 27 Rb 0.15481243705628 0.18178630906819 0.40370297595222 85.468 > 3 28 Rb 0.51185422961038 0.36030720534524 0.42963035738111 85.468 > 4 29 Rb 0.63969279465476 0.15154702426514 0.42963035738111 85.468 > 5 30 Rb 0.84845297573486 0.48814577038962 0.42963035738111 85.468 > 6 31 Rb 0.18178630906819 0.02697387201191 0.59629702404778 85.468 > 7 32 Rb 0.97302612798809 0.15481243705628 0.59629702404778 85.468 > 8 33 Rb 0.84518756294372 0.81821369093181 0.59629702404778 85.468 > 9 34 Rb 0.48814577038962 0.63969279465476 0.57036964261889 85.468 > 10 35 Rb 0.36030720534524 0.84845297573486 0.57036964261889 85.468 > 11 36 Rb 0.15154702426514 0.51185422961038 0.57036964261889 85.468 > 12 37 Br 0.95934695392177 0.66666666666667 0.91666666666667 79.904 > 37 38 Br 0.33333333333333 0.29268028725510 0.91666666666667 79.904 > 38 39 Br 0.70731971274490 0.04065304607823 0.91666666666667 79.904 > 39 40 Br 0.37398637941156 0.00000000000000 0.75000000000000 79.904 > 40 41 Br 0.00000000000000 0.37398637941156 0.75000000000000 79.904 > 41 42 Br 0.62601362058844 0.62601362058844 0.75000000000000 79.904 > 42 43 Br 0.66666666666667 0.33333333333333 0.58333333333333 79.904 > 43 44 Br 0.66666666666667 0.33333333333333 0.08333333333333 79.904 > 44 45 Br 0.62601362058844 0.00000000000000 0.25000000000000 79.904 > 37 46 Br 0.00000000000000 0.62601362058844 0.25000000000000 79.904 > 38 47 Br 0.37398637941156 0.37398637941156 0.25000000000000 79.904 > 39 48 Br 0.04065304607823 0.33333333333333 0.08333333333333 79.904 > 40 49 Br 0.66666666666667 0.70731971274490 0.08333333333333 79.904 > 41 50 Br 0.29268028725510 0.95934695392177 0.08333333333333 79.904 > 42 51 Br 0.33333333333333 0.66666666666667 0.91666666666667 79.904 > 43 52 Br 0.33333333333333 0.66666666666667 0.41666666666667 79.904 > 44 53 Br 0.29268028725510 0.33333333333333 0.58333333333333 79.904 > 37 54 Br 0.66666666666667 0.95934695392177 0.58333333333333 79.904 > 38 55 Br 0.04065304607823 0.70731971274490 0.58333333333333 79.904 > 39 56 Br 0.70731971274490 0.66666666666667 0.41666666666667 79.904 > 40 57 Br 0.33333333333333 0.04065304607823 0.41666666666667 79.904 > 41 58 Br 0.95934695392177 0.29268028725510 0.41666666666667 79.904 > 42 59 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 43 60 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 44 61 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 61 62 O 0.66666666666667 0.33333333333333 0.83333333333333 15.999 > 62 63 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 61 64 O 0.33333333333333 0.66666666666667 0.16666666666667 15.999 > 62 65 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 61 66 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7827334 -0.0000000 0.0000000 0.0000000 2.7827334 0.0000000 0.0000000 0.0000000 2.8094862 -------------------------- Born effective charges -------------------------- 1 Rb 1.2221599 0.0104429 0.1089702 -0.0027216 1.0663709 -0.0052820 0.1018075 -0.0048230 1.1870584 2 Rb 1.1086616 -0.0628067 -0.0499108 -0.0759712 1.1798692 0.0970119 -0.0467269 0.0905794 1.1870584 3 Rb 1.1019747 0.0721105 -0.0590594 0.0589460 1.1865561 -0.0917300 -0.0550806 -0.0857564 1.1870584 4 Rb 1.2221599 -0.0104429 -0.1089702 0.0027216 1.0663709 -0.0052820 -0.1018075 -0.0048230 1.1870584 5 Rb 1.1019747 -0.0721105 0.0590594 -0.0589460 1.1865561 -0.0917300 0.0550806 -0.0857564 1.1870584 6 Rb 1.1086616 0.0628067 0.0499108 0.0759712 1.1798692 0.0970119 0.0467269 0.0905794 1.1870584 7 Rb 1.2221599 0.0104429 0.1089702 -0.0027216 1.0663709 -0.0052820 0.1018075 -0.0048230 1.1870584 8 Rb 1.1086616 -0.0628067 -0.0499108 -0.0759712 1.1798692 0.0970119 -0.0467269 0.0905794 1.1870584 9 Rb 1.1019747 0.0721105 -0.0590594 0.0589460 1.1865561 -0.0917300 -0.0550806 -0.0857564 1.1870584 10 Rb 1.2221599 -0.0104429 -0.1089702 0.0027216 1.0663709 -0.0052820 -0.1018075 -0.0048230 1.1870584 11 Rb 1.1019747 -0.0721105 0.0590594 -0.0589460 1.1865561 -0.0917300 0.0550806 -0.0857564 1.1870584 12 Rb 1.1086616 0.0628067 0.0499108 0.0759712 1.1798692 0.0970119 0.0467269 0.0905794 1.1870584 13 Br -1.1731789 0.0000000 0.0000000 -0.0000000 -1.2839475 -0.1401682 0.0000000 -0.1140273 -1.1373076 14 Br -1.2562553 -0.0479642 0.1213892 -0.0479642 -1.2008710 0.0700841 0.0987505 0.0570137 -1.1373076 15 Br -1.2562553 0.0479642 -0.1213892 0.0479642 -1.2008710 0.0700841 -0.0987505 0.0570137 -1.1373076 16 Br -1.1731789 0.0000000 0.0000000 -0.0000000 -1.2839475 -0.1401682 0.0000000 -0.1140273 -1.1373076 17 Br -1.2562553 -0.0479642 0.1213892 -0.0479642 -1.2008710 0.0700841 0.0987505 0.0570137 -1.1373076 18 Br -1.2562553 0.0479642 -0.1213892 0.0479642 -1.2008710 0.0700841 -0.0987505 0.0570137 -1.1373076 19 Br -0.9994004 0.0000000 0.0000000 -0.0000000 -0.9994004 -0.0000000 0.0000000 -0.0000000 -1.4229880 20 Br -0.9994004 0.0000000 0.0000000 -0.0000000 -0.9994004 -0.0000000 0.0000000 -0.0000000 -1.4229880 21 O -2.1805022 0.0275270 0.0000000 -0.0275270 -2.1805022 -0.0000000 0.0000000 -0.0000000 -2.2874398 22 O -2.1805022 -0.0275270 0.0000000 0.0275270 -2.1805022 -0.0000000 0.0000000 -0.0000000 -2.2874398 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) 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: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 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 0.671 ( 0.000 0.000 0.000) 0.000 0.671 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.313 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 7.540 ( 0.000 0.000 0.000) 0.000 7.540 ( 0.000 0.000 0.000) 0.000 7.588 ( 0.000 0.000 0.000) 0.000 7.766 ( 0.000 0.000 0.000) 0.000 7.766 ( 0.000 0.000 0.000) 0.000 7.949 ( 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: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( 9.313 5.377 9.134) 14.109 0.333 ( 11.098 6.407 7.728) 14.965 0.535 ( 15.005 8.663 17.221) 24.429 0.711 ( 2.821 1.629 1.070) 3.428 0.724 ( 1.559 0.900 4.734) 5.065 1.147 ( -2.929 -1.691 -1.556) 3.723 1.280 ( -1.756 -1.014 -1.592) 2.578 1.320 ( -0.097 -0.056 -4.005) 4.007 1.334 ( -0.314 -0.182 -0.736) 0.821 1.364 ( -2.634 -1.521 0.656) 3.112 1.378 ( -5.609 -3.238 -2.824) 7.066 1.413 ( -0.071 -0.041 0.106) 0.134 1.462 ( -0.452 -0.261 -7.569) 7.587 1.483 ( -2.229 -1.287 -1.438) 2.948 1.563 ( -1.848 -1.067 0.854) 2.299 1.572 ( -1.439 -0.831 1.248) 2.079 1.583 ( 1.186 0.685 -3.565) 3.819 1.629 ( -0.046 -0.027 3.143) 3.144 1.667 ( 0.771 0.445 0.004) 0.890 1.717 ( -0.055 -0.032 2.223) 2.224 1.732 ( 0.383 0.221 0.259) 0.512 1.746 ( -0.577 -0.333 1.383) 1.535 1.811 ( 0.866 0.500 0.605) 1.169 1.834 ( 2.107 1.216 -0.524) 2.488 1.865 ( -1.507 -0.870 -0.841) 1.933 1.869 ( -0.823 -0.475 -1.278) 1.593 1.892 ( 1.758 1.015 1.549) 2.554 1.899 ( 1.682 0.971 1.701) 2.581 1.946 ( 2.520 1.455 1.157) 3.132 2.016 ( -0.337 -0.194 4.535) 4.551 2.020 ( 1.628 0.940 3.129) 3.650 2.065 ( 0.513 0.296 -1.543) 1.652 2.116 ( 0.594 0.343 -4.408) 4.461 2.214 ( -2.320 -1.339 -0.079) 2.680 2.239 ( -0.553 -0.319 -2.303) 2.390 2.282 ( -4.392 -2.536 0.187) 5.075 2.284 ( -1.476 -0.852 -1.448) 2.236 2.360 ( -1.783 -1.029 -2.901) 3.557 2.403 ( 1.729 0.999 -3.880) 4.364 2.411 ( -0.039 -0.022 -0.864) 0.865 2.414 ( 0.042 0.024 -0.144) 0.152 2.455 ( 1.659 0.958 0.503) 1.981 2.478 ( 2.691 1.553 -1.829) 3.605 2.492 ( 0.966 0.557 3.031) 3.230 2.533 ( 1.082 0.625 3.471) 3.689 2.557 ( -1.792 -1.035 0.649) 2.169 2.610 ( -1.406 -0.812 -2.326) 2.837 2.686 ( -0.149 -0.086 -3.796) 3.800 2.730 ( 1.338 0.772 -0.652) 1.677 2.755 ( -1.667 -0.963 1.741) 2.596 2.789 ( 3.001 1.733 -0.382) 3.486 2.829 ( -1.850 -1.068 -1.280) 2.490 2.851 ( -1.424 -0.822 2.882) 3.318 2.881 ( -0.260 -0.150 1.104) 1.144 2.995 ( 6.881 3.972 -12.594) 14.891 3.100 ( -0.479 -0.277 -2.549) 2.608 3.430 ( 0.391 0.225 0.959) 1.060 3.513 ( -0.678 -0.392 -0.574) 0.971 3.582 ( 1.257 0.726 0.321) 1.487 3.656 ( -8.422 -4.863 13.825) 16.903 7.560 ( 0.960 0.554 1.508) 1.871 7.597 ( 3.068 1.771 -1.061) 3.698 7.739 ( -1.333 -0.769 -1.568) 2.197 7.798 ( -1.566 -0.904 4.123) 4.502 7.970 ( 4.985 2.878 -1.918) 6.068 8.418 ( -5.040 -2.910 2.436) 6.309 ======================= Grid point 2 (3/19) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 7.543 4.355 7.277) 11.350 0.620 ( 7.963 4.597 5.732) 10.835 0.763 ( 0.023 0.014 -0.707) 0.708 0.767 ( -2.264 -1.307 -0.438) 2.651 1.009 ( 10.919 6.304 14.518) 19.228 1.102 ( 0.916 0.529 2.012) 2.273 1.185 ( -4.040 -2.332 -3.413) 5.780 1.245 ( -2.502 -1.445 -1.532) 3.270 1.254 ( -2.798 -1.615 -4.654) 5.666 1.274 ( 0.090 0.052 -3.095) 3.097 1.300 ( -2.191 -1.265 0.032) 2.530 1.353 ( -4.162 -2.403 -7.213) 8.667 1.455 ( 0.088 0.051 0.677) 0.684 1.458 ( 1.033 0.596 1.263) 1.737 1.534 ( -0.487 -0.281 -0.512) 0.761 1.550 ( -2.067 -1.193 1.002) 2.589 1.564 ( 1.627 0.939 -3.300) 3.797 1.595 ( -4.068 -2.349 0.524) 4.727 1.682 ( 2.078 1.199 0.140) 2.403 1.725 ( -1.687 -0.974 -0.076) 1.950 1.760 ( -0.195 -0.113 2.723) 2.733 1.761 ( 1.115 0.643 0.179) 1.299 1.806 ( -0.248 -0.143 1.309) 1.340 1.816 ( 0.152 0.088 -1.790) 1.799 1.875 ( 2.394 1.382 -2.387) 3.653 1.900 ( -1.359 -0.785 2.711) 3.133 1.942 ( 0.910 0.526 1.151) 1.559 1.946 ( 1.586 0.916 0.633) 1.938 2.012 ( 2.270 1.311 2.449) 3.587 2.050 ( 0.868 0.501 2.214) 2.431 2.054 ( 0.117 0.067 -0.049) 0.143 2.069 ( 0.270 0.156 -4.145) 4.156 2.115 ( 1.154 0.666 3.222) 3.487 2.126 ( -4.777 -2.758 -0.768) 5.569 2.154 ( -1.437 -0.830 -1.591) 2.299 2.249 ( -1.257 -0.726 -6.706) 6.862 2.280 ( 2.103 1.214 0.650) 2.514 2.303 ( 0.763 0.441 1.558) 1.790 2.372 ( -0.450 -0.260 -2.200) 2.261 2.389 ( -1.641 -0.947 -1.545) 2.444 2.433 ( 0.502 0.290 2.020) 2.102 2.475 ( -1.227 -0.708 -1.660) 2.182 2.489 ( 0.893 0.515 -1.671) 1.964 2.498 ( -2.605 -1.504 0.485) 3.047 2.538 ( 2.377 1.373 2.295) 3.578 2.585 ( 0.193 0.111 0.081) 0.237 2.596 ( 1.195 0.690 0.636) 1.519 2.642 ( -0.562 -0.324 -2.606) 2.686 2.718 ( -2.239 -1.293 2.720) 3.753 2.755 ( -0.031 -0.018 -3.435) 3.436 2.808 ( 2.108 1.217 1.550) 2.885 2.835 ( 0.780 0.450 0.966) 1.321 2.880 ( -1.603 -0.926 1.975) 2.707 2.881 ( -0.162 -0.093 1.203) 1.218 2.984 ( 2.741 1.583 -3.283) 4.561 3.041 ( -1.616 -0.933 -3.225) 3.726 3.454 ( 0.733 0.423 1.134) 1.415 3.485 ( -0.946 -0.546 -1.007) 1.486 3.618 ( 2.271 1.311 -0.880) 2.766 3.646 ( -3.586 -2.070 4.556) 6.156 7.611 ( 1.576 0.910 2.477) 3.073 7.665 ( 3.682 2.126 -0.459) 4.276 7.680 ( -1.422 -0.821 -1.959) 2.556 7.755 ( -4.393 -2.537 0.615) 5.110 8.124 ( 8.578 4.953 1.583) 10.031 8.305 ( -7.009 -4.047 -0.797) 8.132 ======================= Grid point 6 (4/19) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( -0.000 6.620 11.761) 13.496 0.455 ( -0.000 7.673 11.488) 13.815 0.727 ( -0.000 -0.625 6.851) 6.879 0.789 ( -0.000 11.024 20.983) 23.703 0.811 ( -0.000 4.264 4.368) 6.104 1.139 ( 0.000 -1.393 -1.840) 2.308 1.228 ( 0.000 -3.921 -4.304) 5.822 1.260 ( 0.000 -1.801 -4.631) 4.969 1.266 ( 0.000 -2.950 -8.106) 8.626 1.328 ( 0.000 -0.625 -7.450) 7.476 1.361 ( 0.000 -6.295 -0.166) 6.298 1.407 ( -0.000 -0.066 0.607) 0.610 1.437 ( -0.000 2.580 1.422) 2.946 1.516 ( -0.000 -1.899 2.740) 3.334 1.538 ( 0.000 3.860 -3.996) 5.556 1.572 ( 0.000 -0.539 -1.492) 1.587 1.605 ( -0.000 -1.246 2.308) 2.623 1.627 ( 0.000 1.388 -1.191) 1.829 1.685 ( -0.000 -1.700 2.031) 2.648 1.732 ( 0.000 0.307 -0.118) 0.329 1.741 ( -0.000 -0.884 1.907) 2.102 1.748 ( -0.000 0.230 0.215) 0.315 1.788 ( 0.000 -0.287 -2.482) 2.499 1.821 ( 0.000 -1.597 -2.599) 3.050 1.856 ( -0.000 -0.365 4.669) 4.684 1.857 ( 0.000 1.103 -3.015) 3.210 1.915 ( -0.000 -0.172 1.061) 1.075 1.941 ( -0.000 0.485 4.308) 4.335 1.959 ( -0.000 3.789 1.713) 4.158 2.043 ( -0.000 -1.119 2.319) 2.575 2.058 ( 0.000 0.067 -0.272) 0.280 2.074 ( 0.000 -0.841 -1.786) 1.974 2.103 ( -0.000 2.857 7.127) 7.679 2.145 ( 0.000 -5.629 -5.961) 8.199 2.229 ( 0.000 1.054 -1.247) 1.633 2.270 ( 0.000 -0.264 -3.121) 3.132 2.308 ( 0.000 1.592 -5.906) 6.117 2.312 ( 0.000 0.910 -3.652) 3.763 2.359 ( -0.000 -1.018 0.344) 1.075 2.385 ( -0.000 -1.822 1.410) 2.303 2.430 ( -0.000 0.091 0.330) 0.342 2.431 ( 0.000 0.914 -0.682) 1.141 2.473 ( -0.000 1.246 2.552) 2.840 2.521 ( -0.000 -0.325 1.587) 1.619 2.528 ( 0.000 -1.119 -1.883) 2.191 2.572 ( -0.000 -1.479 1.638) 2.207 2.641 ( 0.000 2.303 -1.841) 2.948 2.657 ( 0.000 1.403 -3.117) 3.418 2.696 ( 0.000 -0.063 -2.134) 2.135 2.727 ( -0.000 3.414 -1.099) 3.587 2.795 ( 0.000 0.572 -1.269) 1.392 2.802 ( 0.000 -1.782 -1.832) 2.556 2.869 ( -0.000 -1.477 3.492) 3.792 2.912 ( 0.000 2.899 -1.939) 3.488 2.922 ( -0.000 0.134 2.515) 2.519 3.063 ( 0.000 -0.381 -3.396) 3.417 3.442 ( -0.000 0.638 0.815) 1.035 3.499 ( 0.000 -0.225 -1.592) 1.608 3.585 ( -0.000 0.552 0.485) 0.735 3.755 ( -0.000 -7.565 3.774) 8.454 7.559 ( -0.000 0.089 1.284) 1.287 7.597 ( -0.000 2.233 1.277) 2.572 7.715 ( 0.000 -5.551 0.213) 5.556 7.881 ( 0.000 1.837 -6.606) 6.856 7.923 ( -0.000 5.849 7.409) 9.439 8.457 ( 0.000 -3.801 0.530) 3.838 ======================= Grid point 7 (5/19) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 3.351 4.331 8.869) 10.424 0.666 ( 4.117 4.802 8.557) 10.641 0.800 ( -3.536 -1.014 5.038) 6.239 0.832 ( -4.690 0.086 0.710) 4.744 1.089 ( -0.081 -0.685 -2.129) 2.238 1.107 ( 0.634 -1.426 -3.088) 3.460 1.132 ( 1.160 3.448 4.002) 5.408 1.167 ( 2.500 -1.673 -5.052) 5.880 1.200 ( 2.268 0.358 -0.476) 2.344 1.259 ( -0.598 0.279 -0.420) 0.782 1.315 ( -1.250 -4.309 4.354) 6.252 1.402 ( -1.508 -0.264 -2.323) 2.783 1.476 ( -3.128 -0.575 1.468) 3.503 1.489 ( -1.064 0.023 1.652) 1.965 1.518 ( -0.480 3.247 -4.240) 5.362 1.539 ( -0.742 1.515 -2.023) 2.635 1.588 ( -2.636 -1.682 0.798) 3.227 1.635 ( -1.227 0.846 -0.798) 1.691 1.668 ( -0.084 0.386 1.720) 1.765 1.731 ( 0.494 -0.043 -0.603) 0.781 1.732 ( -0.634 -0.782 -1.849) 2.106 1.769 ( 1.996 -0.011 -0.159) 2.002 1.785 ( 0.133 -0.280 -0.106) 0.327 1.810 ( 1.583 -0.427 1.086) 1.967 1.843 ( 0.028 0.304 -1.452) 1.484 1.882 ( 3.541 -1.044 0.504) 3.726 1.951 ( -0.528 -3.715 -1.330) 3.981 1.972 ( -0.529 -0.841 -1.049) 1.445 1.986 ( 0.729 -1.336 5.111) 5.333 2.024 ( -0.013 -3.267 -0.338) 3.284 2.039 ( -0.160 0.371 -1.769) 1.815 2.081 ( -0.804 0.377 1.498) 1.742 2.098 ( 1.289 3.039 3.191) 4.591 2.183 ( -2.076 2.559 -7.515) 8.206 2.196 ( -0.807 -0.793 3.139) 3.337 2.249 ( 0.721 1.950 1.293) 2.448 2.278 ( -0.392 1.822 1.173) 2.202 2.305 ( 1.087 2.089 0.908) 2.524 2.343 ( -0.026 -0.047 -1.449) 1.450 2.391 ( -2.249 -0.511 -1.955) 3.023 2.427 ( 2.875 -1.895 0.693) 3.512 2.448 ( 0.433 -0.336 -0.890) 1.045 2.457 ( -0.558 -1.081 -1.664) 2.061 2.523 ( -0.157 -1.332 -0.147) 1.350 2.534 ( 1.626 1.724 0.923) 2.543 2.558 ( -0.571 -0.520 -1.199) 1.426 2.621 ( -0.683 0.378 -0.702) 1.049 2.633 ( -0.662 0.962 0.571) 1.299 2.694 ( 1.512 -0.494 -3.599) 3.935 2.750 ( 0.175 -0.886 0.202) 0.925 2.777 ( 1.214 0.017 -0.908) 1.516 2.808 ( 2.903 4.220 -2.372) 5.645 2.876 ( -1.164 -2.682 0.402) 2.951 2.913 ( -1.244 -0.348 -0.058) 1.293 2.968 ( 2.264 0.893 2.089) 3.207 3.025 ( -0.387 -0.198 -0.313) 0.536 3.460 ( 0.405 1.026 0.362) 1.161 3.474 ( -0.370 -0.179 -1.643) 1.694 3.593 ( 0.481 -0.018 -0.586) 0.759 3.710 ( -2.707 -3.749 1.661) 4.913 7.600 ( 2.838 -0.577 1.485) 3.255 7.644 ( 1.046 0.985 1.024) 1.764 7.658 ( -0.231 -3.459 -0.351) 3.484 7.785 ( -2.975 0.895 -5.141) 6.007 8.112 ( 4.544 5.951 5.948) 9.562 8.378 ( -6.124 -3.001 -0.289) 6.826 ======================= Grid point 8 (6/19) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -10.173 -2.630 -3.290) 11.010 0.699 ( -9.897 -2.314 -1.258) 10.242 0.735 ( -2.033 -2.506 -0.397) 3.251 0.857 ( -1.182 3.535 5.933) 7.007 0.997 ( -6.393 -0.600 -4.241) 7.696 1.081 ( -0.305 -1.456 -3.654) 3.945 1.107 ( 3.982 1.075 -3.432) 5.366 1.204 ( 3.766 0.517 0.937) 3.915 1.237 ( 3.333 1.622 -0.140) 3.709 1.290 ( 0.250 -2.917 3.231) 4.360 1.355 ( -1.407 -1.239 5.422) 5.737 1.422 ( 1.225 0.714 0.013) 1.418 1.442 ( 1.452 2.330 2.624) 3.798 1.495 ( -2.294 2.211 -0.685) 3.259 1.521 ( 0.150 -0.492 -0.273) 0.583 1.537 ( -0.263 1.125 -1.112) 1.603 1.549 ( 2.742 0.350 0.137) 2.767 1.617 ( -1.453 0.867 1.218) 2.085 1.696 ( -0.850 -0.349 0.355) 0.985 1.714 ( 0.229 0.310 -1.414) 1.466 1.726 ( 0.336 1.168 -0.018) 1.215 1.760 ( -0.463 -0.031 -1.018) 1.119 1.778 ( 0.945 -0.138 -1.051) 1.420 1.829 ( 0.297 -0.953 1.653) 1.931 1.862 ( 0.200 -4.090 -2.540) 4.818 1.874 ( 0.928 -0.840 -0.701) 1.435 1.912 ( -1.236 -0.567 -0.260) 1.384 1.959 ( 3.988 -0.325 -0.466) 4.028 2.001 ( 0.396 0.088 -0.167) 0.439 2.040 ( -2.784 -1.633 4.641) 5.653 2.046 ( 2.129 -0.349 0.164) 2.164 2.085 ( -2.152 1.531 -5.039) 5.689 2.114 ( -0.053 -0.633 3.071) 3.136 2.146 ( -1.332 1.983 0.348) 2.414 2.216 ( 0.247 3.338 4.024) 5.234 2.265 ( -0.912 -1.387 -3.529) 3.900 2.292 ( -1.994 -0.455 -1.058) 2.302 2.314 ( 1.238 1.325 0.538) 1.892 2.380 ( 2.626 0.617 3.323) 4.280 2.405 ( 1.663 1.797 2.504) 3.502 2.419 ( -0.560 -1.326 -0.164) 1.448 2.460 ( 2.995 0.127 -0.161) 3.002 2.468 ( 1.868 -0.417 0.221) 1.927 2.500 ( -0.667 -0.458 -0.162) 0.826 2.514 ( -1.080 -1.053 -2.034) 2.533 2.571 ( 0.026 -0.405 0.569) 0.699 2.628 ( -1.081 0.270 -0.876) 1.417 2.648 ( 3.076 1.467 -1.635) 3.780 2.675 ( 0.567 0.554 2.329) 2.460 2.752 ( 2.316 -0.148 -2.712) 3.569 2.786 ( 0.494 -0.298 -1.007) 1.160 2.807 ( -2.354 -1.024 -1.716) 3.088 2.855 ( 0.843 0.253 0.057) 0.882 2.868 ( -0.895 -0.346 -2.485) 2.664 3.028 ( 2.638 -0.409 2.864) 3.915 3.073 ( 1.299 1.083 3.562) 3.943 3.448 ( -0.617 -0.100 -1.091) 1.257 3.476 ( 0.613 0.939 -0.792) 1.373 3.577 ( -0.101 -0.522 -2.209) 2.272 3.654 ( -2.983 -1.575 0.311) 3.388 7.591 ( -0.884 -2.763 -0.888) 3.034 7.670 ( 2.948 -1.583 2.092) 3.946 7.695 ( -2.710 -0.437 -1.706) 3.232 7.711 ( 2.944 3.649 -1.399) 4.893 8.222 ( -9.611 -2.406 -0.552) 9.923 8.278 ( 4.152 3.516 2.790) 6.115 ======================= Grid point 9 (7/19) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( -12.769 0.000 0.000) 12.769 0.468 ( -14.490 0.000 0.000) 14.490 0.691 ( -1.161 0.000 0.000) 1.161 0.709 ( -20.241 0.000 0.000) 20.241 0.805 ( -7.587 0.000 0.000) 7.587 1.121 ( 2.865 -0.000 -0.000) 2.865 1.205 ( 9.517 -0.000 -0.000) 9.517 1.271 ( 3.767 -0.000 -0.000) 3.767 1.325 ( 1.393 -0.000 -0.000) 1.393 1.333 ( 5.763 -0.000 -0.000) 5.763 1.383 ( 0.327 -0.000 -0.000) 0.327 1.405 ( -1.610 0.000 0.000) 1.610 1.489 ( 0.994 -0.000 -0.000) 0.994 1.497 ( 1.878 -0.000 -0.000) 1.878 1.521 ( 1.296 -0.000 -0.000) 1.296 1.563 ( 1.915 -0.000 -0.000) 1.915 1.571 ( 0.995 -0.000 -0.000) 0.995 1.623 ( -0.592 0.000 0.000) 0.592 1.676 ( -1.383 0.000 0.000) 1.383 1.706 ( -0.522 0.000 0.000) 0.522 1.721 ( 0.219 -0.000 -0.000) 0.219 1.783 ( -2.203 0.000 0.000) 2.203 1.788 ( 0.324 -0.000 -0.000) 0.324 1.808 ( 3.217 -0.000 -0.000) 3.217 1.830 ( 0.498 -0.000 -0.000) 0.498 1.879 ( 1.097 -0.000 -0.000) 1.097 1.902 ( -0.991 0.000 0.000) 0.991 1.971 ( -1.403 0.000 0.000) 1.403 1.981 ( -5.065 0.000 0.000) 5.065 2.004 ( -4.131 0.000 0.000) 4.131 2.017 ( -0.883 0.000 0.000) 0.883 2.091 ( 0.307 -0.000 -0.000) 0.307 2.145 ( 5.105 -0.000 -0.000) 5.105 2.166 ( -1.087 0.000 0.000) 1.087 2.231 ( 1.623 -0.000 -0.000) 1.623 2.245 ( -0.675 0.000 0.000) 0.675 2.306 ( 2.161 -0.000 -0.000) 2.161 2.335 ( 1.725 -0.000 -0.000) 1.725 2.403 ( -0.248 0.000 0.000) 0.248 2.429 ( 0.889 -0.000 -0.000) 0.889 2.446 ( -1.514 0.000 0.000) 1.514 2.464 ( 0.249 -0.000 -0.000) 0.249 2.475 ( 0.178 -0.000 -0.000) 0.178 2.506 ( -0.035 0.000 0.000) 0.035 2.519 ( 0.472 -0.000 -0.000) 0.472 2.538 ( -2.152 0.000 0.000) 2.152 2.629 ( 1.076 -0.000 -0.000) 1.076 2.691 ( 3.408 -0.000 -0.000) 3.408 2.721 ( 0.479 -0.000 -0.000) 0.479 2.748 ( -0.934 0.000 0.000) 0.934 2.785 ( 0.603 -0.000 -0.000) 0.603 2.786 ( 3.711 -0.000 -0.000) 3.711 2.822 ( -0.719 0.000 0.000) 0.719 2.878 ( 0.426 -0.000 -0.000) 0.426 3.096 ( 2.558 -0.000 -0.000) 2.558 3.134 ( 2.110 -0.000 -0.000) 2.110 3.430 ( -0.642 0.000 0.000) 0.642 3.467 ( -0.408 0.000 0.000) 0.408 3.544 ( -1.041 0.000 0.000) 1.041 3.605 ( -2.421 0.000 0.000) 2.421 7.558 ( -0.908 0.000 0.000) 0.908 7.633 ( -2.624 0.000 0.000) 2.624 7.731 ( 2.504 -0.000 -0.000) 2.504 7.755 ( 1.804 -0.000 -0.000) 1.804 8.062 ( -8.286 0.000 0.000) 8.286 8.365 ( 3.223 -0.000 -0.000) 3.223 ======================= Grid point 12 (8/19) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -0.000 -0.376 2.025) 2.060 0.772 ( -0.000 4.402 7.724) 8.890 0.866 ( 0.000 -1.465 -1.408) 2.031 0.965 ( -0.000 1.482 11.496) 11.592 0.986 ( 0.000 -2.035 -5.210) 5.593 1.055 ( 0.000 1.449 -1.382) 2.002 1.103 ( 0.000 -2.582 -4.815) 5.463 1.104 ( 0.000 -0.763 -0.703) 1.038 1.235 ( 0.000 -0.471 -1.445) 1.520 1.282 ( 0.000 0.841 -3.922) 4.011 1.355 ( -0.000 2.174 2.803) 3.547 1.355 ( -0.000 -3.186 5.919) 6.722 1.497 ( 0.000 4.022 -5.170) 6.550 1.510 ( -0.000 0.580 1.895) 1.982 1.530 ( 0.000 1.516 -2.202) 2.674 1.538 ( -0.000 -2.418 1.954) 3.109 1.618 ( -0.000 -1.376 0.942) 1.668 1.646 ( -0.000 2.212 -0.348) 2.239 1.714 ( -0.000 2.007 -0.081) 2.008 1.716 ( -0.000 0.692 0.992) 1.210 1.735 ( 0.000 -1.331 0.152) 1.340 1.740 ( -0.000 -0.871 0.688) 1.110 1.774 ( 0.000 -0.041 -1.201) 1.202 1.781 ( 0.000 -0.728 -0.728) 1.029 1.831 ( -0.000 -1.650 0.905) 1.882 1.854 ( 0.000 -0.443 -0.962) 1.059 1.890 ( 0.000 -1.681 -0.031) 1.681 1.939 ( 0.000 -0.836 -2.618) 2.749 2.021 ( 0.000 -0.134 -0.803) 0.814 2.038 ( -0.000 -0.687 4.334) 4.388 2.039 ( -0.000 -1.735 3.066) 3.522 2.119 ( 0.000 0.894 -6.541) 6.602 2.142 ( -0.000 1.111 2.877) 3.084 2.144 ( -0.000 1.759 2.159) 2.785 2.193 ( 0.000 -1.669 0.103) 1.672 2.250 ( -0.000 2.011 1.271) 2.379 2.268 ( 0.000 -1.295 -2.071) 2.442 2.334 ( 0.000 1.637 -0.566) 1.732 2.338 ( 0.000 -1.295 -2.868) 3.147 2.390 ( -0.000 1.730 1.996) 2.642 2.413 ( 0.000 0.106 -0.336) 0.352 2.438 ( 0.000 -0.572 -0.479) 0.746 2.445 ( 0.000 -0.185 -0.090) 0.206 2.486 ( 0.000 0.160 -0.737) 0.754 2.538 ( 0.000 0.647 -0.823) 1.047 2.587 ( -0.000 0.462 2.055) 2.106 2.625 ( -0.000 -0.652 1.472) 1.610 2.626 ( 0.000 -1.231 -2.166) 2.491 2.645 ( 0.000 0.765 -1.944) 2.089 2.708 ( 0.000 -0.107 -3.255) 3.257 2.781 ( -0.000 0.532 1.062) 1.188 2.801 ( -0.000 2.936 -0.435) 2.968 2.869 ( 0.000 -2.085 0.304) 2.107 2.908 ( 0.000 -1.659 -2.877) 3.321 2.967 ( -0.000 0.655 1.941) 2.049 3.039 ( -0.000 0.427 1.632) 1.687 3.459 ( 0.000 -0.071 -1.095) 1.097 3.471 ( -0.000 1.117 0.170) 1.130 3.582 ( 0.000 -0.648 -0.463) 0.796 3.713 ( 0.000 -2.181 0.384) 2.215 7.582 ( -0.000 -1.034 0.477) 1.139 7.619 ( 0.000 -3.124 -0.087) 3.125 7.661 ( -0.000 1.007 0.999) 1.418 7.749 ( 0.000 1.149 -4.553) 4.696 8.203 ( -0.000 4.046 5.139) 6.541 8.405 ( 0.000 -1.590 -0.293) 1.616 ======================= Grid point 13 (9/19) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -1.624 0.000 0.000) 1.624 0.764 ( -7.798 0.000 0.000) 7.798 0.856 ( -8.293 0.000 0.000) 8.293 0.915 ( 5.280 -0.000 -0.000) 5.280 1.015 ( -4.003 0.000 0.000) 4.003 1.055 ( -1.144 0.000 0.000) 1.144 1.102 ( -1.085 0.000 0.000) 1.085 1.142 ( 4.695 -0.000 -0.000) 4.695 1.211 ( 0.153 -0.000 -0.000) 0.153 1.232 ( 5.115 -0.000 -0.000) 5.115 1.384 ( 0.214 -0.000 -0.000) 0.214 1.445 ( 3.240 -0.000 -0.000) 3.240 1.462 ( -4.939 0.000 0.000) 4.939 1.503 ( 0.059 -0.000 -0.000) 0.059 1.525 ( 0.483 -0.000 -0.000) 0.483 1.530 ( -0.315 0.000 0.000) 0.315 1.571 ( -4.239 0.000 0.000) 4.239 1.652 ( -0.885 0.000 0.000) 0.885 1.701 ( -1.294 0.000 0.000) 1.294 1.713 ( -0.645 0.000 0.000) 0.645 1.739 ( 1.108 -0.000 -0.000) 1.108 1.750 ( -1.399 0.000 0.000) 1.399 1.756 ( 1.326 -0.000 -0.000) 1.326 1.815 ( 2.866 -0.000 -0.000) 2.866 1.842 ( 0.579 -0.000 -0.000) 0.579 1.866 ( -2.134 0.000 0.000) 2.134 1.879 ( 3.806 -0.000 -0.000) 3.806 1.917 ( 0.019 -0.000 -0.000) 0.019 2.021 ( 0.539 -0.000 -0.000) 0.539 2.028 ( -2.299 0.000 0.000) 2.299 2.060 ( 0.482 -0.000 -0.000) 0.482 2.104 ( -0.232 0.000 0.000) 0.232 2.140 ( 1.055 -0.000 -0.000) 1.055 2.150 ( -1.096 0.000 0.000) 1.096 2.229 ( -0.179 0.000 0.000) 0.179 2.268 ( 1.955 -0.000 -0.000) 1.955 2.292 ( 2.530 -0.000 -0.000) 2.530 2.296 ( -0.420 0.000 0.000) 0.420 2.373 ( 3.353 -0.000 -0.000) 3.353 2.391 ( -0.567 0.000 0.000) 0.567 2.410 ( 0.059 -0.000 -0.000) 0.059 2.423 ( 0.155 -0.000 -0.000) 0.155 2.445 ( 0.302 -0.000 -0.000) 0.302 2.496 ( 0.060 -0.000 -0.000) 0.060 2.521 ( -0.780 0.000 0.000) 0.780 2.604 ( 0.168 -0.000 -0.000) 0.168 2.609 ( -1.163 0.000 0.000) 1.163 2.633 ( 0.577 -0.000 -0.000) 0.577 2.663 ( 2.632 -0.000 -0.000) 2.632 2.693 ( 1.457 -0.000 -0.000) 1.457 2.782 ( -0.886 0.000 0.000) 0.886 2.834 ( 1.990 -0.000 -0.000) 1.990 2.841 ( -2.559 0.000 0.000) 2.559 2.863 ( -1.243 0.000 0.000) 1.243 3.000 ( 2.190 -0.000 -0.000) 2.190 3.072 ( 1.956 -0.000 -0.000) 1.956 3.448 ( -0.374 0.000 0.000) 0.374 3.476 ( -0.174 0.000 0.000) 0.174 3.571 ( -0.518 0.000 0.000) 0.518 3.688 ( -2.116 0.000 0.000) 2.116 7.578 ( -0.054 0.000 0.000) 0.054 7.627 ( 2.563 -0.000 -0.000) 2.563 7.685 ( 1.661 -0.000 -0.000) 1.661 7.713 ( -1.624 0.000 0.000) 1.624 8.271 ( 2.044 -0.000 -0.000) 2.044 8.341 ( -6.726 0.000 0.000) 6.726 ======================= Grid point 31 (10/19) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -0.000 0.000 13.749) 13.749 0.537 ( -0.000 0.000 13.749) 13.749 0.839 ( -0.000 0.000 7.616) 7.616 0.839 ( -0.000 0.000 7.616) 7.616 0.981 ( -0.000 0.000 22.576) 22.576 1.126 ( 0.000 -0.000 -2.211) 2.211 1.202 ( 0.000 -0.000 -9.103) 9.103 1.208 ( 0.000 -0.000 -7.588) 7.588 1.208 ( 0.000 -0.000 -7.588) 7.588 1.221 ( 0.000 -0.000 -4.385) 4.385 1.390 ( 0.000 -0.000 -2.798) 2.798 1.390 ( 0.000 -0.000 -2.798) 2.798 1.455 ( -0.000 0.000 4.057) 4.057 1.515 ( 0.000 -0.000 -0.194) 0.194 1.515 ( 0.000 0.000 -0.194) 0.194 1.572 ( 0.000 -0.000 -1.583) 1.583 1.572 ( 0.000 -0.000 -1.583) 1.583 1.653 ( -0.000 0.000 2.677) 2.677 1.730 ( 0.000 -0.000 -0.005) 0.005 1.733 ( -0.000 0.000 2.229) 2.229 1.759 ( 0.000 -0.000 -5.311) 5.311 1.759 ( 0.000 -0.000 -5.311) 5.311 1.769 ( -0.000 0.000 1.910) 1.910 1.769 ( -0.000 0.000 1.910) 1.910 1.859 ( -0.000 -0.000 1.669) 1.669 1.859 ( -0.000 0.000 1.669) 1.669 1.907 ( 0.000 -0.000 -0.474) 0.474 2.008 ( -0.000 0.000 4.908) 4.908 2.008 ( -0.000 0.000 4.908) 4.908 2.053 ( -0.000 0.000 1.936) 1.936 2.053 ( -0.000 0.000 1.936) 1.936 2.096 ( 0.000 -0.000 -1.902) 1.902 2.156 ( 0.000 -0.000 -8.091) 8.091 2.157 ( 0.000 -0.000 -4.570) 4.570 2.157 ( 0.000 -0.000 -4.570) 4.570 2.193 ( -0.000 0.000 9.745) 9.745 2.261 ( 0.000 -0.000 -1.568) 1.568 2.261 ( 0.000 -0.000 -1.568) 1.568 2.406 ( -0.000 -0.000 -0.103) 0.103 2.406 ( 0.000 0.000 -0.103) 0.103 2.429 ( -0.000 -0.000 -0.048) 0.048 2.429 ( 0.000 0.000 -0.048) 0.048 2.490 ( -0.000 0.000 1.221) 1.221 2.515 ( 0.000 -0.000 -3.542) 3.542 2.515 ( 0.000 -0.000 -3.542) 3.542 2.589 ( 0.000 -0.000 -1.630) 1.630 2.602 ( -0.000 0.000 2.050) 2.050 2.602 ( -0.000 0.000 2.050) 2.050 2.665 ( 0.000 -0.000 -1.074) 1.074 2.665 ( 0.000 -0.000 -1.074) 1.074 2.785 ( 0.000 -0.000 -2.879) 2.879 2.785 ( 0.000 -0.000 -2.879) 2.879 2.892 ( -0.000 0.000 3.453) 3.453 2.939 ( -0.000 0.000 1.614) 1.614 2.939 ( -0.000 0.000 1.614) 1.614 3.022 ( 0.000 -0.000 -3.539) 3.539 3.441 ( -0.000 0.000 0.286) 0.286 3.481 ( 0.000 -0.000 -1.694) 1.694 3.590 ( -0.000 0.000 0.674) 0.674 3.813 ( 0.000 -0.000 -3.308) 3.308 7.601 ( -0.000 0.000 3.296) 3.296 7.601 ( -0.000 0.000 3.296) 3.296 7.790 ( 0.000 -0.000 -5.783) 5.783 7.866 ( -0.000 0.000 3.986) 3.986 7.866 ( 0.000 0.000 3.986) 3.986 8.468 ( 0.000 -0.000 -3.713) 3.713 ======================= Grid point 32 (11/19) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 1.724 0.995 9.581) 9.786 0.727 ( 3.642 2.103 10.829) 11.617 0.860 ( -5.525 -3.190 1.289) 6.509 0.923 ( -3.417 -1.973 7.740) 8.687 1.037 ( -2.132 -1.231 -7.404) 7.802 1.102 ( -0.425 -0.246 -6.591) 6.610 1.105 ( -0.999 -0.577 -1.013) 1.535 1.134 ( 1.664 0.961 -1.611) 2.507 1.176 ( 0.311 0.180 -3.218) 3.238 1.274 ( 4.906 2.832 9.709) 11.241 1.346 ( 1.565 0.904 -5.541) 5.828 1.389 ( 2.567 1.482 -3.139) 4.317 1.436 ( -3.425 -1.978 0.262) 3.964 1.507 ( 0.375 0.217 3.051) 3.082 1.540 ( -4.148 -2.395 0.890) 4.872 1.542 ( -0.698 -0.403 2.100) 2.250 1.578 ( 1.057 0.611 -1.247) 1.745 1.650 ( -2.819 -1.628 1.152) 3.453 1.683 ( -0.386 -0.223 0.492) 0.664 1.709 ( -0.339 -0.196 -2.802) 2.829 1.732 ( -0.066 -0.038 -0.090) 0.118 1.765 ( -0.428 -0.247 -0.718) 0.872 1.765 ( 0.578 0.334 0.838) 1.071 1.817 ( 1.741 1.005 1.386) 2.442 1.855 ( -0.211 -0.122 0.883) 0.916 1.889 ( 0.578 0.333 -0.931) 1.145 1.925 ( 1.021 0.589 -1.092) 1.607 2.001 ( -1.390 -0.802 -2.420) 2.904 2.010 ( -1.023 -0.591 -4.896) 5.036 2.042 ( 0.933 0.539 0.136) 1.086 2.077 ( -0.097 -0.056 -2.290) 2.293 2.080 ( -1.482 -0.856 0.992) 1.978 2.103 ( -0.827 -0.477 6.533) 6.602 2.132 ( 0.569 0.329 5.397) 5.437 2.162 ( 0.830 0.479 -5.537) 5.619 2.264 ( 1.380 0.797 -1.324) 2.072 2.268 ( 2.151 1.242 1.663) 2.989 2.323 ( 1.024 0.591 8.289) 8.373 2.347 ( -1.718 -0.992 0.057) 1.985 2.379 ( -1.913 -1.104 -2.647) 3.448 2.446 ( -0.736 -0.425 -1.365) 1.608 2.446 ( 0.846 0.489 -0.311) 1.026 2.469 ( 3.669 2.118 -1.325) 4.439 2.473 ( -0.749 -0.433 -1.611) 1.829 2.500 ( 0.736 0.425 -2.676) 2.807 2.555 ( -1.409 -0.813 -0.457) 1.690 2.617 ( -0.032 -0.018 0.265) 0.267 2.646 ( 0.122 0.070 1.345) 1.352 2.674 ( 0.346 0.200 -0.155) 0.428 2.698 ( 3.501 2.021 -1.884) 4.460 2.754 ( 0.764 0.441 -1.751) 1.960 2.766 ( 0.828 0.478 0.293) 1.000 2.900 ( -2.177 -1.257 -0.676) 2.603 2.922 ( -1.532 -0.885 -1.189) 2.132 2.985 ( 2.458 1.419 2.029) 3.489 2.999 ( 1.385 0.800 -1.503) 2.195 3.451 ( 0.440 0.254 0.536) 0.738 3.460 ( -0.283 -0.163 -1.072) 1.120 3.590 ( -0.245 -0.141 -0.516) 0.589 3.745 ( -2.179 -1.258 -2.800) 3.764 7.610 ( -0.546 -0.315 1.616) 1.734 7.685 ( 1.532 0.884 5.431) 5.712 7.731 ( -0.589 -0.340 -2.746) 2.829 7.754 ( -6.421 -3.707 1.044) 7.487 8.070 ( 7.278 4.202 4.082) 9.343 8.383 ( -3.143 -1.815 -4.922) 6.116 ======================= Grid point 33 (12/19) ======================= q-point: (-0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -9.570 -5.525 -0.416) 11.059 0.746 ( -3.784 -2.185 -1.456) 4.605 0.771 ( -9.306 -5.373 -2.466) 11.025 0.912 ( 0.123 0.071 7.515) 7.516 1.012 ( -3.342 -1.929 2.553) 4.627 1.042 ( 1.729 0.998 -3.727) 4.228 1.097 ( -0.315 -0.182 2.499) 2.525 1.179 ( 3.818 2.204 -0.377) 4.425 1.191 ( 3.656 2.111 -0.889) 4.314 1.336 ( 0.391 0.225 -6.412) 6.428 1.343 ( 3.479 2.008 -1.990) 4.483 1.411 ( 3.292 1.901 -0.956) 3.920 1.423 ( -4.740 -2.736 -0.085) 5.473 1.487 ( 1.058 0.611 7.209) 7.311 1.529 ( -0.211 -0.122 0.553) 0.604 1.550 ( -3.284 -1.896 -0.778) 3.871 1.594 ( 0.244 0.141 3.761) 3.772 1.616 ( -0.149 -0.086 0.459) 0.490 1.676 ( 0.074 0.043 -2.318) 2.320 1.714 ( 0.046 0.027 1.261) 1.262 1.724 ( -0.261 -0.151 1.698) 1.724 1.759 ( 0.739 0.427 -0.524) 1.001 1.761 ( -0.949 -0.548 -0.012) 1.095 1.853 ( -0.152 -0.088 0.882) 0.900 1.876 ( 2.303 1.330 0.651) 2.738 1.881 ( -1.824 -1.053 -3.317) 3.929 1.921 ( 0.968 0.559 -1.542) 1.904 1.947 ( -1.537 -0.887 -1.133) 2.105 1.950 ( 2.000 1.155 -2.600) 3.478 2.013 ( -1.480 -0.855 -0.172) 1.718 2.069 ( 0.350 0.202 -0.333) 0.524 2.100 ( 0.789 0.456 -3.838) 3.945 2.140 ( -0.739 -0.427 2.917) 3.039 2.185 ( 1.523 0.879 6.031) 6.283 2.189 ( 0.133 0.077 2.642) 2.647 2.264 ( -2.048 -1.182 -3.375) 4.121 2.281 ( -1.737 -1.003 -0.063) 2.007 2.291 ( 1.477 0.853 -0.679) 1.835 2.394 ( 2.955 1.706 3.014) 4.552 2.432 ( 0.018 0.010 1.950) 1.950 2.438 ( 0.831 0.480 -3.380) 3.513 2.446 ( 1.543 0.891 0.072) 1.783 2.457 ( 0.932 0.538 -1.010) 1.476 2.492 ( 0.425 0.246 0.596) 0.773 2.500 ( -0.121 -0.070 -1.684) 1.690 2.576 ( 0.580 0.335 1.700) 1.827 2.597 ( 1.883 1.087 0.688) 2.281 2.662 ( -0.420 -0.243 1.833) 1.896 2.697 ( 0.508 0.294 1.358) 1.479 2.707 ( 0.818 0.472 -1.968) 2.183 2.748 ( 0.617 0.356 -1.503) 1.663 2.813 ( -1.199 -0.692 -0.300) 1.416 2.837 ( 1.227 0.709 -0.540) 1.517 2.864 ( -1.642 -0.948 -1.946) 2.717 3.037 ( 3.274 1.890 -1.365) 4.020 3.056 ( 2.571 1.485 0.234) 2.978 3.445 ( -0.528 -0.305 0.087) 0.616 3.469 ( 0.111 0.064 1.441) 1.447 3.567 ( -0.750 -0.433 -1.180) 1.464 3.667 ( -2.333 -1.347 -2.166) 3.457 7.623 ( 1.272 0.734 -0.961) 1.755 7.646 ( -3.965 -2.289 -0.508) 4.606 7.688 ( -2.001 -1.156 0.420) 2.349 7.796 ( 0.721 0.416 7.842) 7.886 8.222 ( -5.856 -3.381 -5.867) 8.953 8.239 ( 5.773 3.333 1.600) 6.855 ======================= Grid point 34 (13/19) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( -10.184 -5.880 4.064) 12.442 0.545 ( -10.672 -6.162 3.132) 12.715 0.685 ( -1.571 -0.907 1.105) 2.125 0.869 ( -13.907 -8.029 9.017) 18.416 0.871 ( -5.622 -3.246 2.513) 6.961 1.122 ( 1.157 0.668 0.239) 1.357 1.153 ( 7.044 4.067 -0.336) 8.141 1.246 ( 3.013 1.740 -1.552) 3.810 1.291 ( 2.291 1.323 -4.604) 5.310 1.302 ( 3.314 1.913 -2.576) 4.613 1.346 ( 3.593 2.075 -1.237) 4.330 1.405 ( 1.821 1.051 -7.815) 8.092 1.430 ( -0.238 -0.137 3.955) 3.964 1.487 ( -1.423 -0.822 0.075) 1.645 1.545 ( 1.267 0.732 1.817) 2.333 1.577 ( 0.032 0.019 2.129) 2.129 1.624 ( -0.545 -0.314 3.405) 3.463 1.635 ( 0.426 0.246 1.199) 1.296 1.645 ( -0.808 -0.466 -0.991) 1.361 1.704 ( 0.014 0.008 0.016) 0.023 1.751 ( -0.438 -0.253 -0.459) 0.683 1.766 ( 0.241 0.139 0.111) 0.300 1.780 ( 1.304 0.753 1.197) 1.923 1.803 ( -0.394 -0.228 -1.007) 1.105 1.832 ( -0.935 -0.540 -2.497) 2.720 1.896 ( 0.027 0.016 -0.931) 0.931 1.920 ( -0.784 -0.453 0.350) 0.971 1.927 ( -0.207 -0.119 1.225) 1.248 1.983 ( 1.633 0.943 0.569) 1.969 1.992 ( -0.721 -0.416 -0.093) 0.837 2.071 ( 0.052 0.030 -2.235) 2.235 2.095 ( 3.440 1.986 -2.004) 4.449 2.126 ( -4.548 -2.626 3.924) 6.556 2.142 ( -1.653 -0.954 -4.566) 4.949 2.252 ( -1.217 -0.703 0.529) 1.502 2.253 ( 1.311 0.757 1.092) 1.867 2.277 ( 2.062 1.190 2.780) 3.660 2.330 ( 1.429 0.825 0.661) 1.777 2.399 ( 0.164 0.094 -3.374) 3.380 2.417 ( -0.722 -0.417 -4.169) 4.251 2.440 ( -0.563 -0.325 0.001) 0.650 2.459 ( 0.160 0.093 1.094) 1.109 2.483 ( -1.021 -0.589 -1.552) 1.949 2.498 ( 2.265 1.308 -0.204) 2.624 2.521 ( -0.049 -0.028 2.667) 2.667 2.530 ( -0.394 -0.227 -1.492) 1.560 2.678 ( -1.176 -0.679 2.768) 3.083 2.694 ( 0.425 0.245 -2.610) 2.655 2.697 ( 1.254 0.724 -2.535) 2.920 2.711 ( 2.406 1.389 2.017) 3.433 2.779 ( 1.348 0.778 3.445) 3.780 2.783 ( 1.112 0.642 -1.085) 1.681 2.829 ( -0.877 -0.506 0.570) 1.162 2.886 ( 1.070 0.618 1.759) 2.149 3.042 ( 0.645 0.372 -7.649) 7.685 3.083 ( 1.420 0.820 -2.459) 2.956 3.441 ( -0.642 -0.370 1.130) 1.351 3.500 ( 0.601 0.347 1.421) 1.582 3.570 ( 1.342 0.775 5.110) 5.340 3.607 ( -1.512 -0.873 -0.928) 1.978 7.575 ( -2.143 -1.237 -0.048) 2.475 7.646 ( -2.973 -1.717 0.630) 3.490 7.652 ( 3.219 1.858 -2.407) 4.428 7.891 ( -1.802 -1.040 8.942) 9.181 8.028 ( -5.018 -2.897 -6.468) 8.684 8.356 ( 4.396 2.538 1.446) 5.278 ======================= Grid point 37 (14/19) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -0.000 -3.740 2.665) 4.592 0.837 ( -0.000 0.601 9.693) 9.711 0.905 ( 0.000 -3.908 -0.852) 3.999 0.998 ( 0.000 -3.021 -0.737) 3.110 1.002 ( -0.000 2.140 0.991) 2.358 1.053 ( -0.000 1.404 2.988) 3.302 1.073 ( 0.000 -0.477 -6.006) 6.025 1.107 ( -0.000 1.620 0.356) 1.659 1.159 ( 0.000 3.172 -3.183) 4.494 1.222 ( 0.000 -2.443 -4.862) 5.441 1.339 ( 0.000 4.142 -7.201) 8.307 1.342 ( -0.000 2.273 1.152) 2.549 1.482 ( -0.000 -2.007 6.682) 6.977 1.535 ( -0.000 -0.461 1.579) 1.645 1.550 ( -0.000 -1.584 2.363) 2.845 1.565 ( 0.000 -0.203 -1.910) 1.920 1.603 ( -0.000 2.619 1.140) 2.856 1.667 ( 0.000 -2.212 0.077) 2.213 1.694 ( 0.000 1.624 -1.278) 2.066 1.697 ( -0.000 1.525 1.617) 2.222 1.745 ( -0.000 0.260 1.741) 1.760 1.763 ( 0.000 -2.152 0.061) 2.153 1.782 ( -0.000 -1.102 1.729) 2.051 1.798 ( 0.000 -1.678 0.307) 1.706 1.866 ( -0.000 -0.880 1.297) 1.567 1.866 ( 0.000 -1.637 -0.345) 1.673 1.908 ( 0.000 0.477 -2.358) 2.405 1.934 ( 0.000 -3.231 -2.138) 3.875 2.009 ( 0.000 2.013 -3.596) 4.121 2.026 ( 0.000 -0.821 -0.320) 0.881 2.040 ( 0.000 1.616 -1.909) 2.501 2.125 ( 0.000 4.517 -2.007) 4.943 2.131 ( -0.000 -1.034 2.403) 2.616 2.152 ( -0.000 -1.386 1.369) 1.948 2.163 ( -0.000 1.356 0.517) 1.452 2.245 ( -0.000 -1.033 1.414) 1.751 2.285 ( -0.000 0.932 2.567) 2.732 2.331 ( 0.000 -2.860 -4.324) 5.184 2.353 ( -0.000 -0.925 0.409) 1.011 2.395 ( -0.000 0.891 1.430) 1.685 2.415 ( -0.000 0.036 0.095) 0.101 2.445 ( 0.000 -0.976 -0.660) 1.178 2.451 ( -0.000 -0.363 0.308) 0.476 2.451 ( -0.000 2.501 1.366) 2.849 2.506 ( -0.000 0.696 -0.161) 0.715 2.572 ( -0.000 1.345 0.960) 1.652 2.617 ( 0.000 -0.271 -1.281) 1.309 2.629 ( 0.000 0.822 -1.712) 1.899 2.677 ( -0.000 -1.589 2.752) 3.178 2.701 ( -0.000 -0.616 2.298) 2.379 2.746 ( -0.000 2.521 0.242) 2.533 2.768 ( -0.000 1.532 -0.004) 1.532 2.895 ( 0.000 -1.847 -1.610) 2.450 2.904 ( 0.000 -1.781 -2.929) 3.428 2.967 ( -0.000 1.232 0.222) 1.251 2.993 ( 0.000 3.474 -2.231) 4.129 3.455 ( -0.000 -0.180 0.068) 0.192 3.466 ( -0.000 0.585 1.561) 1.667 3.580 ( 0.000 -0.247 -1.307) 1.330 3.710 ( 0.000 -0.306 -3.805) 3.818 7.641 ( -0.000 -3.193 2.961) 4.354 7.713 ( 0.000 -3.975 0.018) 3.975 7.722 ( -0.000 -1.618 5.340) 5.579 7.760 ( -0.000 -6.135 2.229) 6.527 8.112 ( -0.000 9.462 0.628) 9.483 8.339 ( 0.000 2.664 -7.130) 7.611 ======================= Grid point 38 (15/19) ======================= q-point: (-0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -1.963 -3.288 0.658) 3.885 0.800 ( -7.567 -2.781 1.410) 8.184 0.868 ( -9.131 -1.743 -1.652) 9.441 0.937 ( 3.678 -3.730 -2.089) 5.640 1.019 ( -1.536 2.000 3.154) 4.038 1.052 ( 1.508 -0.610 0.099) 1.630 1.119 ( 1.737 -1.044 2.042) 2.877 1.129 ( 4.245 0.866 -0.986) 4.443 1.160 ( 1.405 3.603 -0.413) 3.889 1.255 ( 0.562 1.242 -1.347) 1.917 1.292 ( 1.593 2.941 -2.328) 4.075 1.353 ( 1.996 4.487 -5.867) 7.651 1.492 ( -4.332 -2.191 0.239) 4.860 1.537 ( -0.317 -1.211 0.369) 1.305 1.561 ( 0.487 -1.957 5.893) 6.229 1.574 ( -1.546 -0.027 1.800) 2.373 1.602 ( -1.631 -1.932 1.600) 2.992 1.664 ( 0.129 1.557 1.735) 2.335 1.673 ( -1.567 0.930 -0.630) 1.928 1.724 ( -1.043 -0.116 0.039) 1.050 1.735 ( 0.464 -2.281 0.545) 2.390 1.756 ( -1.566 0.490 0.338) 1.676 1.779 ( 1.267 -1.611 1.255) 2.403 1.828 ( 2.938 -0.262 -0.107) 2.952 1.836 ( -0.072 -2.037 -3.299) 3.877 1.860 ( -1.131 -0.837 -1.565) 2.104 1.882 ( 0.817 -0.191 -0.074) 0.842 1.912 ( 0.546 0.846 0.424) 1.093 1.984 ( -0.886 2.531 -2.909) 3.956 2.001 ( 0.551 0.592 -4.559) 4.630 2.048 ( 0.435 -0.494 2.566) 2.649 2.101 ( -2.678 0.456 0.209) 2.725 2.136 ( 0.498 0.223 -0.075) 0.550 2.186 ( 2.982 1.472 -1.174) 3.526 2.222 ( -0.763 -1.878 -1.158) 2.335 2.259 ( 1.443 -0.270 3.157) 3.482 2.272 ( 1.569 0.467 -0.330) 1.670 2.327 ( 0.801 0.912 2.345) 2.641 2.371 ( 1.648 0.539 -1.666) 2.404 2.399 ( -0.799 -0.518 0.776) 1.228 2.404 ( -0.364 0.122 -0.864) 0.945 2.444 ( 0.786 -1.068 0.790) 1.544 2.451 ( -0.059 -0.430 1.113) 1.195 2.480 ( 0.353 0.796 -0.769) 1.162 2.511 ( -0.653 1.097 0.864) 1.541 2.582 ( -1.304 -0.103 -2.897) 3.179 2.624 ( 1.503 0.082 1.203) 1.927 2.640 ( 1.457 0.186 3.319) 3.630 2.686 ( 0.117 -1.788 -0.155) 1.799 2.730 ( 0.408 -0.800 3.436) 3.551 2.769 ( -0.379 1.341 1.105) 1.779 2.809 ( 2.471 1.864 0.249) 3.106 2.831 ( -3.307 -0.209 -2.116) 3.931 2.866 ( -0.719 0.519 0.315) 0.941 2.975 ( 1.684 1.418 -2.828) 3.584 3.018 ( 2.688 2.319 -3.036) 4.671 3.459 ( -0.336 -0.239 1.239) 1.306 3.491 ( 0.108 -0.198 1.639) 1.655 3.562 ( -0.160 0.436 -0.455) 0.650 3.657 ( -1.239 0.697 -3.354) 3.642 7.618 ( -1.303 -2.035 0.558) 2.480 7.640 ( -1.494 -5.439 -0.481) 5.660 7.762 ( -3.404 -1.044 5.433) 6.495 7.806 ( 4.883 -5.848 5.540) 9.420 8.201 ( 4.252 5.165 -2.407) 7.109 8.247 ( -5.647 5.329 -6.460) 10.100 ======================= Grid point 39 (16/19) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -8.431 -1.565 4.945) 9.898 0.710 ( -8.744 -0.643 2.468) 9.109 0.742 ( -0.999 -1.352 3.959) 4.301 0.874 ( 1.515 -4.842 -4.352) 6.684 1.061 ( -0.449 -0.293 4.246) 4.280 1.107 ( -0.820 0.465 1.058) 1.417 1.153 ( 2.288 2.091 2.675) 4.094 1.180 ( 2.163 1.141 -2.429) 3.447 1.195 ( 1.468 1.054 -2.339) 2.956 1.247 ( 4.135 -0.698 -3.115) 5.224 1.265 ( -4.757 1.401 -1.673) 5.233 1.369 ( 2.980 2.542 -1.829) 4.323 1.475 ( -0.770 -0.939 2.924) 3.166 1.502 ( -1.359 -0.861 -1.269) 2.049 1.555 ( -0.457 -0.312 1.512) 1.610 1.591 ( 0.270 -2.922 -0.015) 2.934 1.612 ( 0.523 -2.983 3.757) 4.826 1.631 ( -1.866 -2.915 -1.488) 3.768 1.679 ( -1.608 1.073 -0.333) 1.961 1.724 ( 1.406 0.184 -0.727) 1.594 1.734 ( -0.139 0.680 1.516) 1.667 1.764 ( -0.013 1.317 0.470) 1.398 1.768 ( -0.604 -0.035 -1.692) 1.797 1.799 ( 0.894 -0.614 -1.615) 1.946 1.839 ( -0.178 1.330 1.705) 2.170 1.881 ( 2.016 1.418 0.470) 2.509 1.899 ( 1.143 0.297 0.656) 1.351 1.925 ( 0.940 0.987 -3.615) 3.864 1.965 ( 0.702 1.477 0.320) 1.667 1.985 ( 1.395 0.647 -2.002) 2.524 2.070 ( -0.681 -1.003 1.359) 1.821 2.077 ( -0.128 -0.360 -0.498) 0.628 2.120 ( -2.747 0.763 -0.399) 2.879 2.175 ( -0.197 0.211 -0.086) 0.301 2.237 ( 1.650 -0.905 1.114) 2.187 2.294 ( -1.348 0.647 1.485) 2.107 2.301 ( 1.642 -0.249 -5.117) 5.379 2.316 ( -2.968 -2.423 2.827) 4.762 2.362 ( 0.317 -0.096 0.258) 0.420 2.395 ( -0.816 1.992 0.297) 2.173 2.422 ( 0.152 -2.769 -1.947) 3.388 2.443 ( 2.886 0.093 -0.885) 3.020 2.479 ( -1.442 -0.271 -2.128) 2.585 2.484 ( 2.067 0.053 1.214) 2.398 2.517 ( -0.413 1.232 2.005) 2.389 2.542 ( 0.828 1.905 -0.477) 2.132 2.646 ( 0.446 -1.090 -1.177) 1.665 2.651 ( 0.567 -0.840 -1.900) 2.154 2.704 ( 0.211 -0.254 3.407) 3.423 2.747 ( 0.164 -0.211 -3.013) 3.025 2.778 ( -2.200 2.307 1.030) 3.350 2.807 ( 1.724 0.741 2.080) 2.801 2.856 ( -0.565 0.656 2.363) 2.517 2.900 ( 1.427 0.376 1.216) 1.912 2.971 ( 0.089 1.589 -2.347) 2.836 3.023 ( 2.147 0.652 -3.873) 4.476 3.466 ( -0.759 -0.296 1.463) 1.674 3.491 ( 0.200 -0.575 -1.054) 1.217 3.605 ( 2.348 0.815 3.969) 4.683 3.612 ( -1.149 1.073 -1.974) 2.524 7.587 ( -1.000 -1.201 0.475) 1.633 7.607 ( 1.373 0.783 -1.336) 2.069 7.725 ( -6.280 -0.148 1.505) 6.459 7.852 ( 3.471 -8.216 -0.197) 8.922 8.144 ( -7.793 5.871 0.572) 9.774 8.292 ( 6.823 -0.281 0.060) 6.829 ======================= Grid point 43 (17/19) ======================= q-point: (-0.40 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 0.000 -3.953 0.830) 4.039 0.802 ( 0.000 -7.496 -5.484) 9.287 0.857 ( 0.000 -1.810 -9.296) 9.471 0.888 ( -0.000 -0.540 2.975) 3.024 1.047 ( -0.000 0.104 6.966) 6.967 1.084 ( 0.000 0.006 -0.808) 0.808 1.108 ( -0.000 -0.352 1.386) 1.430 1.119 ( -0.000 2.467 5.431) 5.965 1.186 ( -0.000 4.282 -0.670) 4.335 1.220 ( 0.000 3.637 -4.926) 6.124 1.295 ( 0.000 -1.119 -3.713) 3.878 1.330 ( -0.000 5.047 -0.278) 5.054 1.500 ( 0.000 -1.398 0.233) 1.417 1.521 ( 0.000 -2.072 -1.127) 2.358 1.569 ( 0.000 -1.267 0.175) 1.279 1.629 ( -0.000 -1.313 2.182) 2.547 1.649 ( -0.000 -3.525 4.026) 5.351 1.656 ( 0.000 1.942 -1.322) 2.349 1.706 ( 0.000 -0.525 -1.343) 1.442 1.715 ( 0.000 -1.403 0.209) 1.419 1.718 ( 0.000 0.204 -0.570) 0.606 1.755 ( 0.000 -1.962 0.508) 2.027 1.772 ( 0.000 -0.597 -1.797) 1.893 1.791 ( -0.000 -0.794 1.724) 1.898 1.814 ( -0.000 0.593 2.115) 2.196 1.849 ( -0.000 0.499 0.087) 0.506 1.895 ( -0.000 0.065 0.287) 0.294 1.926 ( 0.000 2.855 -1.971) 3.469 1.955 ( 0.000 1.088 -2.045) 2.317 1.966 ( 0.000 1.740 -2.511) 3.055 2.072 ( -0.000 -1.999 3.897) 4.380 2.121 ( 0.000 -0.647 -3.343) 3.405 2.123 ( 0.000 -1.076 -3.215) 3.390 2.166 ( 0.000 1.359 -0.599) 1.485 2.198 ( -0.000 1.208 5.436) 5.569 2.265 ( -0.000 1.203 -0.129) 1.210 2.283 ( -0.000 -0.911 2.494) 2.655 2.340 ( 0.000 1.234 -1.290) 1.786 2.350 ( -0.000 0.637 1.918) 2.021 2.415 ( 0.000 -1.118 -0.272) 1.151 2.443 ( -0.000 -0.605 2.724) 2.790 2.447 ( -0.000 -0.696 0.999) 1.217 2.458 ( -0.000 -1.155 1.628) 1.997 2.460 ( 0.000 1.512 -2.274) 2.731 2.525 ( 0.000 1.010 -1.355) 1.690 2.546 ( 0.000 0.077 -3.532) 3.532 2.622 ( -0.000 -0.365 2.026) 2.059 2.670 ( -0.000 -1.728 0.904) 1.950 2.691 ( -0.000 -0.547 4.288) 4.323 2.732 ( -0.000 0.190 -0.009) 0.190 2.768 ( 0.000 -0.313 -1.362) 1.397 2.817 ( -0.000 1.018 -0.136) 1.027 2.849 ( -0.000 0.799 1.058) 1.326 2.906 ( -0.000 2.302 0.547) 2.366 2.944 ( 0.000 0.456 -2.292) 2.337 2.978 ( 0.000 3.301 -1.319) 3.555 3.478 ( -0.000 -0.268 1.761) 1.781 3.489 ( 0.000 -1.067 -0.747) 1.302 3.577 ( -0.000 0.876 1.561) 1.790 3.636 ( 0.000 2.481 -3.967) 4.679 7.600 ( 0.000 -3.072 0.416) 3.100 7.629 ( 0.000 -3.348 0.558) 3.394 7.740 ( 0.000 -6.026 1.478) 6.205 7.881 ( -0.000 -2.885 10.147) 10.549 8.129 ( 0.000 2.597 -8.227) 8.627 8.290 ( 0.000 7.706 -4.071) 8.715 ======================= Grid point 62 (18/19) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -0.000 -0.000 0.694) 0.694 0.896 ( 0.000 0.000 0.694) 0.694 0.975 ( -0.000 -0.000 0.878) 0.878 0.975 ( -0.000 0.000 0.878) 0.878 1.028 ( -0.000 -0.000 0.518) 0.518 1.028 ( 0.000 0.000 0.518) 0.518 1.035 ( -0.000 0.000 1.827) 1.827 1.069 ( 0.000 -0.000 -0.570) 0.570 1.107 ( 0.000 -0.000 -1.700) 1.700 1.214 ( 0.000 -0.000 -3.506) 3.506 1.214 ( 0.000 -0.000 -3.506) 3.506 1.289 ( 0.000 -0.000 -6.731) 6.731 1.555 ( -0.000 0.000 2.491) 2.491 1.555 ( -0.000 0.000 2.491) 2.491 1.587 ( -0.000 0.000 3.527) 3.527 1.589 ( -0.000 0.000 0.452) 0.452 1.589 ( -0.000 0.000 0.452) 0.452 1.684 ( -0.000 0.000 2.870) 2.870 1.684 ( -0.000 0.000 2.870) 2.870 1.687 ( 0.000 -0.000 -1.175) 1.175 1.786 ( -0.000 0.000 2.703) 2.703 1.810 ( -0.000 0.000 1.166) 1.166 1.810 ( -0.000 0.000 1.166) 1.166 1.830 ( -0.000 0.000 2.338) 2.338 1.873 ( 0.000 -0.000 -0.445) 0.445 1.877 ( 0.000 -0.000 -2.049) 2.049 1.877 ( 0.000 -0.000 -2.049) 2.049 1.941 ( 0.000 -0.000 -7.080) 7.080 1.941 ( 0.000 -0.000 -7.080) 7.080 1.948 ( 0.000 -0.000 -1.262) 1.262 2.056 ( -0.000 0.000 2.515) 2.515 2.056 ( -0.000 0.000 2.515) 2.515 2.149 ( 0.000 -0.000 -0.822) 0.822 2.149 ( 0.000 -0.000 -0.822) 0.822 2.234 ( -0.000 0.000 7.441) 7.441 2.259 ( 0.000 -0.000 -1.362) 1.362 2.259 ( 0.000 -0.000 -1.362) 1.362 2.319 ( 0.000 -0.000 -3.627) 3.627 2.319 ( 0.000 -0.000 -3.627) 3.627 2.399 ( 0.000 -0.000 -1.098) 1.098 2.444 ( -0.000 0.000 3.113) 3.113 2.444 ( -0.000 0.000 3.113) 3.113 2.464 ( -0.000 0.000 0.705) 0.705 2.464 ( -0.000 0.000 0.705) 0.705 2.514 ( -0.000 0.000 0.995) 0.995 2.581 ( -0.000 0.000 1.720) 1.720 2.616 ( -0.000 0.000 1.371) 1.371 2.616 ( -0.000 0.000 1.371) 1.371 2.718 ( -0.000 -0.000 0.080) 0.080 2.718 ( -0.000 0.000 0.080) 0.080 2.750 ( -0.000 0.000 2.466) 2.466 2.750 ( -0.000 0.000 2.466) 2.466 2.900 ( 0.000 -0.000 -2.400) 2.400 2.902 ( 0.000 -0.000 -3.784) 3.784 2.902 ( 0.000 -0.000 -3.784) 3.784 2.928 ( 0.000 -0.000 -1.284) 1.284 3.465 ( -0.000 0.000 1.314) 1.314 3.487 ( -0.000 0.000 2.645) 2.645 3.561 ( 0.000 -0.000 -1.933) 1.933 3.656 ( 0.000 -0.000 -4.876) 4.876 7.767 ( -0.000 0.000 5.388) 5.388 7.767 ( -0.000 0.000 5.388) 5.388 7.792 ( -0.000 0.000 7.499) 7.499 7.922 ( -0.000 -0.000 -1.851) 1.851 7.922 ( 0.000 -0.000 -1.851) 1.851 8.195 ( 0.000 -0.000 -11.191) 11.191 ======================= Grid point 63 (19/19) ======================= q-point: (-0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -3.672 -2.120 3.433) 5.456 0.871 ( -4.577 -2.642 -4.465) 6.918 0.879 ( -5.092 -2.940 2.370) 6.340 0.946 ( -0.738 -0.426 -3.946) 4.037 1.064 ( 1.234 0.712 7.559) 7.692 1.067 ( 0.242 0.140 1.240) 1.271 1.093 ( 2.556 1.476 -1.457) 3.291 1.111 ( 0.161 0.093 1.316) 1.329 1.150 ( 0.703 0.406 -6.272) 6.324 1.184 ( 4.604 2.658 6.391) 8.313 1.202 ( 1.235 0.713 -8.334) 8.455 1.247 ( 4.283 2.473 -1.472) 5.160 1.540 ( -2.073 -1.197 1.603) 2.880 1.558 ( -1.722 -0.994 -1.588) 2.544 1.588 ( -1.321 -0.762 2.215) 2.689 1.623 ( 1.501 0.867 -0.280) 1.756 1.644 ( 2.031 1.173 2.180) 3.202 1.645 ( -1.320 -0.762 -1.077) 1.866 1.710 ( -1.916 -1.106 7.379) 7.704 1.749 ( -1.029 -0.594 2.139) 2.446 1.764 ( -3.427 -1.978 -0.077) 3.957 1.795 ( -1.760 -1.016 -1.251) 2.387 1.797 ( -1.457 -0.841 -1.420) 2.201 1.829 ( 0.012 0.007 -1.448) 1.448 1.831 ( -0.486 -0.281 -0.633) 0.846 1.845 ( -0.482 -0.278 -0.912) 1.068 1.879 ( 1.267 0.731 -4.996) 5.206 1.880 ( 1.265 0.730 -0.326) 1.497 1.914 ( 1.046 0.604 1.450) 1.887 1.944 ( 1.334 0.770 -2.327) 2.790 2.091 ( 0.145 0.084 3.664) 3.668 2.112 ( -0.378 -0.218 1.448) 1.512 2.129 ( 0.839 0.484 0.200) 0.989 2.143 ( 0.950 0.549 -3.026) 3.219 2.231 ( -1.872 -1.081 -2.257) 3.125 2.245 ( 0.729 0.421 -1.703) 1.899 2.279 ( 1.204 0.695 2.375) 2.752 2.315 ( 1.755 1.013 -2.381) 3.127 2.354 ( 3.229 1.864 3.514) 5.123 2.370 ( -0.220 -0.127 -2.064) 2.080 2.454 ( -2.047 -1.182 1.404) 2.749 2.465 ( -0.327 -0.189 0.565) 0.679 2.468 ( -0.426 -0.246 -0.151) 0.514 2.470 ( 0.581 0.336 0.857) 1.089 2.516 ( -1.135 -0.655 2.341) 2.683 2.555 ( -1.631 -0.942 -3.320) 3.817 2.657 ( 0.156 0.090 3.651) 3.656 2.665 ( -0.179 -0.103 0.820) 0.845 2.692 ( 1.159 0.669 0.078) 1.340 2.740 ( 1.803 1.041 -3.148) 3.774 2.790 ( -0.171 -0.099 3.590) 3.595 2.809 ( -1.311 -0.757 0.672) 1.657 2.814 ( 0.552 0.319 1.085) 1.258 2.851 ( 0.273 0.157 -2.104) 2.128 2.910 ( 1.628 0.940 -0.854) 2.065 2.946 ( 2.886 1.666 -3.312) 4.698 3.483 ( -0.342 -0.198 1.985) 2.023 3.505 ( -0.307 -0.177 -0.839) 0.911 3.561 ( 0.804 0.464 2.477) 2.645 3.602 ( 0.239 0.138 -4.110) 4.120 7.687 ( -6.301 -3.638 2.072) 7.565 7.741 ( -6.323 -3.651 -1.936) 7.554 7.836 ( -4.274 -2.467 4.439) 6.638 7.949 ( 4.958 2.863 7.769) 9.651 8.056 ( -0.755 -0.436 -11.733) 11.765 8.087 ( 9.127 5.269 0.516) 10.551 =================== 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 25.092 25.092 29.314 0.000 -0.000 -0.000 3/8250 20.0 3.770 3.770 5.454 0.000 -0.000 -0.000 3/8250 30.0 1.713 1.713 2.690 0.000 -0.000 -0.000 3/8250 40.0 1.102 1.102 1.806 0.000 -0.000 -0.000 3/8250 50.0 0.825 0.825 1.386 0.000 -0.000 -0.000 3/8250 60.0 0.671 0.671 1.147 0.000 -0.000 -0.000 3/8250 70.0 0.576 0.576 0.995 0.000 -0.000 -0.000 3/8250 80.0 0.512 0.512 0.892 0.000 -0.000 -0.000 3/8250 90.0 0.466 0.466 0.816 0.000 -0.000 -0.000 3/8250 100.0 0.430 0.430 0.757 0.000 -0.000 -0.000 3/8250 110.0 0.402 0.402 0.709 0.000 -0.000 -0.000 3/8250 120.0 0.378 0.378 0.668 0.000 -0.000 -0.000 3/8250 130.0 0.357 0.357 0.632 0.000 -0.000 -0.000 3/8250 140.0 0.339 0.339 0.601 0.000 -0.000 -0.000 3/8250 150.0 0.323 0.323 0.572 0.000 -0.000 -0.000 3/8250 160.0 0.308 0.308 0.546 0.000 -0.000 -0.000 3/8250 170.0 0.294 0.294 0.523 0.000 -0.000 -0.000 3/8250 180.0 0.282 0.282 0.501 0.000 -0.000 -0.000 3/8250 190.0 0.271 0.271 0.481 0.000 -0.000 -0.000 3/8250 200.0 0.260 0.260 0.463 0.000 -0.000 -0.000 3/8250 210.0 0.251 0.251 0.446 0.000 -0.000 -0.000 3/8250 220.0 0.242 0.242 0.430 0.000 -0.000 -0.000 3/8250 230.0 0.233 0.233 0.415 0.000 -0.000 -0.000 3/8250 240.0 0.225 0.225 0.401 0.000 -0.000 -0.000 3/8250 250.0 0.218 0.218 0.388 0.000 -0.000 -0.000 3/8250 260.0 0.211 0.211 0.375 0.000 -0.000 -0.000 3/8250 270.0 0.204 0.204 0.364 0.000 -0.000 -0.000 3/8250 280.0 0.198 0.198 0.353 0.000 -0.000 -0.000 3/8250 290.0 0.192 0.192 0.342 0.000 -0.000 -0.000 3/8250 300.0 0.187 0.187 0.333 0.000 -0.000 -0.000 3/8250 310.0 0.182 0.182 0.323 0.000 -0.000 -0.000 3/8250 320.0 0.177 0.177 0.315 0.000 -0.000 -0.000 3/8250 330.0 0.172 0.172 0.306 0.000 -0.000 -0.000 3/8250 340.0 0.168 0.168 0.298 0.000 -0.000 -0.000 3/8250 350.0 0.163 0.163 0.291 0.000 -0.000 -0.000 3/8250 360.0 0.159 0.159 0.284 0.000 -0.000 -0.000 3/8250 370.0 0.156 0.156 0.277 0.000 -0.000 -0.000 3/8250 380.0 0.152 0.152 0.271 0.000 -0.000 -0.000 3/8250 390.0 0.148 0.148 0.264 0.000 -0.000 -0.000 3/8250 400.0 0.145 0.145 0.258 0.000 -0.000 -0.000 3/8250 410.0 0.142 0.142 0.253 0.000 -0.000 -0.000 3/8250 420.0 0.139 0.139 0.247 0.000 -0.000 -0.000 3/8250 430.0 0.136 0.136 0.242 0.000 -0.000 -0.000 3/8250 440.0 0.133 0.133 0.237 0.000 -0.000 -0.000 3/8250 450.0 0.130 0.130 0.232 0.000 -0.000 -0.000 3/8250 460.0 0.128 0.128 0.228 0.000 -0.000 -0.000 3/8250 470.0 0.125 0.125 0.223 0.000 -0.000 -0.000 3/8250 480.0 0.123 0.123 0.219 0.000 -0.000 -0.000 3/8250 490.0 0.121 0.121 0.215 0.000 -0.000 -0.000 3/8250 500.0 0.118 0.118 0.211 0.000 -0.000 -0.000 3/8250 510.0 0.116 0.116 0.207 0.000 -0.000 -0.000 3/8250 520.0 0.114 0.114 0.203 0.000 -0.000 -0.000 3/8250 530.0 0.112 0.112 0.200 0.000 -0.000 -0.000 3/8250 540.0 0.110 0.110 0.196 0.000 -0.000 -0.000 3/8250 550.0 0.108 0.108 0.193 0.000 -0.000 -0.000 3/8250 560.0 0.106 0.106 0.190 0.000 -0.000 -0.000 3/8250 570.0 0.105 0.105 0.187 0.000 -0.000 -0.000 3/8250 580.0 0.103 0.103 0.184 0.000 -0.000 -0.000 3/8250 590.0 0.101 0.101 0.181 0.000 -0.000 -0.000 3/8250 600.0 0.100 0.100 0.178 0.000 -0.000 -0.000 3/8250 610.0 0.098 0.098 0.175 0.000 -0.000 -0.000 3/8250 620.0 0.097 0.097 0.173 0.000 -0.000 -0.000 3/8250 630.0 0.095 0.095 0.170 0.000 -0.000 -0.000 3/8250 640.0 0.094 0.094 0.168 0.000 -0.000 -0.000 3/8250 650.0 0.093 0.093 0.165 0.000 -0.000 -0.000 3/8250 660.0 0.091 0.091 0.163 0.000 -0.000 -0.000 3/8250 670.0 0.090 0.090 0.160 0.000 -0.000 -0.000 3/8250 680.0 0.089 0.089 0.158 0.000 -0.000 -0.000 3/8250 690.0 0.087 0.087 0.156 0.000 -0.000 -0.000 3/8250 700.0 0.086 0.086 0.154 0.000 -0.000 -0.000 3/8250 710.0 0.085 0.085 0.152 0.000 -0.000 -0.000 3/8250 720.0 0.084 0.084 0.150 0.000 -0.000 -0.000 3/8250 730.0 0.083 0.083 0.148 0.000 -0.000 -0.000 3/8250 740.0 0.082 0.082 0.146 0.000 -0.000 -0.000 3/8250 750.0 0.081 0.081 0.144 0.000 -0.000 -0.000 3/8250 760.0 0.080 0.080 0.142 0.000 -0.000 -0.000 3/8250 770.0 0.079 0.079 0.141 0.000 -0.000 -0.000 3/8250 780.0 0.078 0.078 0.139 0.000 -0.000 -0.000 3/8250 790.0 0.077 0.077 0.137 0.000 -0.000 -0.000 3/8250 800.0 0.076 0.076 0.136 0.000 -0.000 -0.000 3/8250 810.0 0.075 0.075 0.134 0.000 -0.000 -0.000 3/8250 820.0 0.074 0.074 0.132 0.000 -0.000 -0.000 3/8250 830.0 0.073 0.073 0.131 0.000 -0.000 -0.000 3/8250 840.0 0.072 0.072 0.129 0.000 -0.000 -0.000 3/8250 850.0 0.072 0.072 0.128 0.000 -0.000 -0.000 3/8250 860.0 0.071 0.071 0.127 0.000 -0.000 -0.000 3/8250 870.0 0.070 0.070 0.125 0.000 -0.000 -0.000 3/8250 880.0 0.069 0.069 0.124 0.000 -0.000 -0.000 3/8250 890.0 0.069 0.069 0.122 0.000 -0.000 -0.000 3/8250 900.0 0.068 0.068 0.121 0.000 -0.000 -0.000 3/8250 910.0 0.067 0.067 0.120 0.000 -0.000 -0.000 3/8250 920.0 0.066 0.066 0.119 0.000 -0.000 -0.000 3/8250 930.0 0.066 0.066 0.117 0.000 -0.000 -0.000 3/8250 940.0 0.065 0.065 0.116 0.000 -0.000 -0.000 3/8250 950.0 0.064 0.064 0.115 0.000 -0.000 -0.000 3/8250 960.0 0.064 0.064 0.114 0.000 -0.000 -0.000 3/8250 970.0 0.063 0.063 0.113 0.000 -0.000 -0.000 3/8250 980.0 0.062 0.062 0.112 0.000 -0.000 -0.000 3/8250 990.0 0.062 0.062 0.111 0.000 -0.000 -0.000 3/8250 1000.0 0.061 0.061 0.109 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 08:33:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|