----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:37:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.987073170000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.830909299999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.824099179999999 Atomic positions (fractional): *1 P 0.11446014273828 0.01060905880830 0.07812496716560 30.974 2 P 0.38553985726172 0.48939094119170 0.57812496716560 30.974 3 P 0.61446014273828 0.48939094119170 0.92187503283440 30.974 4 P 0.88553985726172 0.01060905880830 0.42187503283440 30.974 5 P 0.88553985726172 0.98939094119170 0.92187503283440 30.974 6 P 0.61446014273828 0.51060905880830 0.42187503283440 30.974 7 P 0.38553985726172 0.51060905880830 0.07812496716560 30.974 *8 P 0.00000000000000 0.17827518546675 0.25000000000000 30.974 9 P 0.50000000000000 0.67827518546675 0.25000000000000 30.974 10 P 0.00000000000000 0.82172481453325 0.75000000000000 30.974 11 P 0.50000000000000 0.32172481453326 0.75000000000000 30.974 12 P 0.11446014273828 0.98939094119170 0.57812496716560 30.974 *13 Br 0.50000000000000 0.11325333779441 0.25000000000000 79.904 14 Br 0.50000000000000 0.88674666220559 0.75000000000000 79.904 15 Br 0.00000000000000 0.38674666220559 0.75000000000000 79.904 16 Br 0.00000000000000 0.61325333779441 0.25000000000000 79.904 *17 Hg 0.21496985895897 0.67054589687195 0.89445054701717 200.590 18 Hg 0.78503014104102 0.67054589687195 0.60554945298283 200.590 19 Hg 0.71496985895898 0.82945410312805 0.10554945298283 200.590 20 Hg 0.28503014104102 0.82945410312805 0.39445054701718 200.590 21 Hg 0.28503014104102 0.17054589687195 0.89445054701717 200.590 22 Hg 0.21496985895897 0.32945410312805 0.39445054701718 200.590 23 Hg 0.78503014104102 0.32945410312805 0.10554945298283 200.590 24 Hg 0.71496985895898 0.17054589687195 0.60554945298283 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.987073170000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.830909299999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.824099179999999 Atomic positions (fractional): *1 P 0.11446014273828 0.01060905880830 0.07812496716560 30.974 > 1 2 P 0.38553985726172 0.48939094119170 0.57812496716560 30.974 > 2 3 P 0.61446014273828 0.48939094119170 0.92187503283440 30.974 > 3 4 P 0.88553985726172 0.01060905880830 0.42187503283440 30.974 > 4 5 P 0.88553985726172 0.98939094119170 0.92187503283440 30.974 > 5 6 P 0.61446014273828 0.51060905880830 0.42187503283440 30.974 > 6 7 P 0.38553985726172 0.51060905880830 0.07812496716560 30.974 > 7 *8 P 0.00000000000000 0.17827518546675 0.25000000000000 30.974 > 8 9 P 0.50000000000000 0.67827518546675 0.25000000000000 30.974 > 9 10 P 0.00000000000000 0.82172481453325 0.75000000000000 30.974 > 10 11 P 0.50000000000000 0.32172481453326 0.75000000000000 30.974 > 11 12 P 0.11446014273828 0.98939094119170 0.57812496716560 30.974 > 12 *13 Br 0.50000000000000 0.11325333779441 0.25000000000000 79.904 > 13 14 Br 0.50000000000000 0.88674666220559 0.75000000000000 79.904 > 14 15 Br 0.00000000000000 0.38674666220559 0.75000000000000 79.904 > 15 16 Br 0.00000000000000 0.61325333779441 0.25000000000000 79.904 > 16 *17 Hg 0.21496985895897 0.67054589687195 0.89445054701717 200.590 > 17 18 Hg 0.78503014104102 0.67054589687195 0.60554945298283 200.590 > 18 19 Hg 0.71496985895898 0.82945410312805 0.10554945298283 200.590 > 19 20 Hg 0.28503014104102 0.82945410312805 0.39445054701718 200.590 > 20 21 Hg 0.28503014104102 0.17054589687195 0.89445054701717 200.590 > 21 22 Hg 0.21496985895897 0.32945410312805 0.39445054701718 200.590 > 22 23 Hg 0.78503014104102 0.32945410312805 0.10554945298283 200.590 > 23 24 Hg 0.71496985895898 0.17054589687195 0.60554945298283 200.590 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.974146340000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.830909299999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.648198359999999 Atomic positions (fractional): *1 P 0.05723007136914 0.01060905880830 0.03906248358280 30.974 > 1 2 P 0.55723007136914 0.01060905880830 0.03906248358280 30.974 > 1 3 P 0.05723007136914 0.01060905880830 0.53906248358280 30.974 > 1 4 P 0.55723007136914 0.01060905880830 0.53906248358280 30.974 > 1 5 P 0.19276992863086 0.48939094119170 0.28906248358280 30.974 > 2 6 P 0.69276992863086 0.48939094119170 0.28906248358280 30.974 > 2 7 P 0.19276992863086 0.48939094119170 0.78906248358280 30.974 > 2 8 P 0.69276992863086 0.48939094119170 0.78906248358280 30.974 > 2 9 P 0.30723007136914 0.48939094119170 0.46093751641720 30.974 > 3 10 P 0.80723007136914 0.48939094119170 0.46093751641720 30.974 > 3 11 P 0.30723007136914 0.48939094119170 0.96093751641720 30.974 > 3 12 P 0.80723007136914 0.48939094119170 0.96093751641720 30.974 > 3 13 P 0.44276992863086 0.01060905880830 0.21093751641720 30.974 > 4 14 P 0.94276992863086 0.01060905880830 0.21093751641720 30.974 > 4 15 P 0.44276992863086 0.01060905880830 0.71093751641720 30.974 > 4 16 P 0.94276992863086 0.01060905880830 0.71093751641720 30.974 > 4 17 P 0.44276992863086 0.98939094119170 0.46093751641720 30.974 > 5 18 P 0.94276992863086 0.98939094119170 0.46093751641720 30.974 > 5 19 P 0.44276992863086 0.98939094119170 0.96093751641720 30.974 > 5 20 P 0.94276992863086 0.98939094119170 0.96093751641720 30.974 > 5 21 P 0.30723007136914 0.51060905880830 0.21093751641720 30.974 > 6 22 P 0.80723007136914 0.51060905880830 0.21093751641720 30.974 > 6 23 P 0.30723007136914 0.51060905880830 0.71093751641720 30.974 > 6 24 P 0.80723007136914 0.51060905880830 0.71093751641720 30.974 > 6 25 P 0.19276992863086 0.51060905880830 0.03906248358280 30.974 > 7 26 P 0.69276992863086 0.51060905880830 0.03906248358280 30.974 > 7 27 P 0.19276992863086 0.51060905880830 0.53906248358280 30.974 > 7 28 P 0.69276992863086 0.51060905880830 0.53906248358280 30.974 > 7 *29 P 0.00000000000000 0.17827518546675 0.12500000000000 30.974 > 8 30 P 0.50000000000000 0.17827518546675 0.12500000000000 30.974 > 8 31 P 0.00000000000000 0.17827518546675 0.62500000000000 30.974 > 8 32 P 0.50000000000000 0.17827518546675 0.62500000000000 30.974 > 8 33 P 0.25000000000000 0.67827518546675 0.12500000000000 30.974 > 9 34 P 0.75000000000000 0.67827518546675 0.12500000000000 30.974 > 9 35 P 0.25000000000000 0.67827518546675 0.62500000000000 30.974 > 9 36 P 0.75000000000000 0.67827518546675 0.62500000000000 30.974 > 9 37 P 0.00000000000000 0.82172481453325 0.37500000000000 30.974 > 10 38 P 0.50000000000000 0.82172481453325 0.37500000000000 30.974 > 10 39 P 0.00000000000000 0.82172481453325 0.87500000000000 30.974 > 10 40 P 0.50000000000000 0.82172481453325 0.87500000000000 30.974 > 10 41 P 0.25000000000000 0.32172481453326 0.37500000000000 30.974 > 11 42 P 0.75000000000000 0.32172481453326 0.37500000000000 30.974 > 11 43 P 0.25000000000000 0.32172481453326 0.87500000000000 30.974 > 11 44 P 0.75000000000000 0.32172481453326 0.87500000000000 30.974 > 11 45 P 0.05723007136914 0.98939094119170 0.28906248358280 30.974 > 12 46 P 0.55723007136914 0.98939094119170 0.28906248358280 30.974 > 12 47 P 0.05723007136914 0.98939094119170 0.78906248358280 30.974 > 12 48 P 0.55723007136914 0.98939094119170 0.78906248358280 30.974 > 12 *49 Br 0.25000000000000 0.11325333779441 0.12500000000000 79.904 > 13 50 Br 0.75000000000000 0.11325333779441 0.12500000000000 79.904 > 13 51 Br 0.25000000000000 0.11325333779441 0.62500000000000 79.904 > 13 52 Br 0.75000000000000 0.11325333779441 0.62500000000000 79.904 > 13 53 Br 0.25000000000000 0.88674666220559 0.37500000000000 79.904 > 14 54 Br 0.75000000000000 0.88674666220559 0.37500000000000 79.904 > 14 55 Br 0.25000000000000 0.88674666220559 0.87500000000000 79.904 > 14 56 Br 0.75000000000000 0.88674666220559 0.87500000000000 79.904 > 14 57 Br 0.00000000000000 0.38674666220559 0.37500000000000 79.904 > 15 58 Br 0.50000000000000 0.38674666220559 0.37500000000000 79.904 > 15 59 Br 0.00000000000000 0.38674666220559 0.87500000000000 79.904 > 15 60 Br 0.50000000000000 0.38674666220559 0.87500000000000 79.904 > 15 61 Br 0.00000000000000 0.61325333779441 0.12500000000000 79.904 > 16 62 Br 0.50000000000000 0.61325333779441 0.12500000000000 79.904 > 16 63 Br 0.00000000000000 0.61325333779441 0.62500000000000 79.904 > 16 64 Br 0.50000000000000 0.61325333779441 0.62500000000000 79.904 > 16 *65 Hg 0.10748492947949 0.67054589687195 0.44722527350859 200.590 > 17 66 Hg 0.60748492947949 0.67054589687195 0.44722527350859 200.590 > 17 67 Hg 0.10748492947949 0.67054589687195 0.94722527350859 200.590 > 17 68 Hg 0.60748492947949 0.67054589687195 0.94722527350859 200.590 > 17 69 Hg 0.39251507052051 0.67054589687195 0.30277472649141 200.590 > 18 70 Hg 0.89251507052051 0.67054589687195 0.30277472649141 200.590 > 18 71 Hg 0.39251507052051 0.67054589687195 0.80277472649141 200.590 > 18 72 Hg 0.89251507052051 0.67054589687195 0.80277472649141 200.590 > 18 73 Hg 0.35748492947949 0.82945410312805 0.05277472649141 200.590 > 19 74 Hg 0.85748492947949 0.82945410312805 0.05277472649141 200.590 > 19 75 Hg 0.35748492947949 0.82945410312805 0.55277472649141 200.590 > 19 76 Hg 0.85748492947949 0.82945410312805 0.55277472649141 200.590 > 19 77 Hg 0.14251507052051 0.82945410312805 0.19722527350859 200.590 > 20 78 Hg 0.64251507052051 0.82945410312805 0.19722527350859 200.590 > 20 79 Hg 0.14251507052051 0.82945410312805 0.69722527350859 200.590 > 20 80 Hg 0.64251507052051 0.82945410312805 0.69722527350859 200.590 > 20 81 Hg 0.14251507052051 0.17054589687195 0.44722527350859 200.590 > 21 82 Hg 0.64251507052051 0.17054589687195 0.44722527350859 200.590 > 21 83 Hg 0.14251507052051 0.17054589687195 0.94722527350859 200.590 > 21 84 Hg 0.64251507052051 0.17054589687195 0.94722527350859 200.590 > 21 85 Hg 0.10748492947949 0.32945410312805 0.19722527350859 200.590 > 22 86 Hg 0.60748492947949 0.32945410312805 0.19722527350859 200.590 > 22 87 Hg 0.10748492947949 0.32945410312805 0.69722527350859 200.590 > 22 88 Hg 0.60748492947949 0.32945410312805 0.69722527350859 200.590 > 22 89 Hg 0.39251507052051 0.32945410312805 0.05277472649141 200.590 > 23 90 Hg 0.89251507052051 0.32945410312805 0.05277472649141 200.590 > 23 91 Hg 0.39251507052051 0.32945410312805 0.55277472649141 200.590 > 23 92 Hg 0.89251507052051 0.32945410312805 0.55277472649141 200.590 > 23 93 Hg 0.35748492947949 0.17054589687195 0.30277472649141 200.590 > 24 94 Hg 0.85748492947949 0.17054589687195 0.30277472649141 200.590 > 24 95 Hg 0.35748492947949 0.17054589687195 0.80277472649141 200.590 > 24 96 Hg 0.85748492947949 0.17054589687195 0.80277472649141 200.590 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.0172619 0.0000000 0.0000000 0.0000000 10.6055003 0.0000000 0.0000000 0.0000000 11.7430421 -------------------------- Born effective charges -------------------------- 1 P -0.4578745 0.1683919 0.1662231 0.2101610 -0.4522437 0.2660637 0.1187687 0.3292790 -0.9988307 2 P -0.4578745 0.1683919 -0.1662231 0.2101610 -0.4522437 -0.2660637 -0.1187687 -0.3292790 -0.9988307 3 P -0.4578745 -0.1683919 -0.1662231 -0.2101610 -0.4522437 0.2660637 -0.1187687 0.3292790 -0.9988307 4 P -0.4578745 -0.1683919 0.1662231 -0.2101610 -0.4522437 -0.2660637 0.1187687 -0.3292790 -0.9988307 5 P -0.4578745 0.1683919 0.1662231 0.2101610 -0.4522437 0.2660637 0.1187687 0.3292790 -0.9988307 6 P -0.4578745 0.1683919 -0.1662231 0.2101610 -0.4522437 -0.2660637 -0.1187687 -0.3292790 -0.9988307 7 P -0.4578745 -0.1683919 -0.1662231 -0.2101610 -0.4522437 0.2660637 -0.1187687 0.3292790 -0.9988307 8 P -0.5282319 0.0000000 -0.8709203 0.0000000 -0.5379538 0.0000000 -1.0092583 0.0000000 0.3873573 9 P -0.5282319 0.0000000 0.8709203 0.0000000 -0.5379538 0.0000000 1.0092583 0.0000000 0.3873573 10 P -0.5282319 0.0000000 -0.8709203 0.0000000 -0.5379538 0.0000000 -1.0092583 0.0000000 0.3873573 11 P -0.5282319 0.0000000 0.8709203 0.0000000 -0.5379538 0.0000000 1.0092583 0.0000000 0.3873573 12 P -0.4578745 -0.1683919 0.1662231 -0.2101610 -0.4522437 -0.2660637 0.1187687 -0.3292790 -0.9988307 13 Br -2.8352238 0.0000000 -0.1719742 0.0000000 -2.1971864 0.0000000 -0.2218336 0.0000000 -1.8386263 14 Br -2.8352238 0.0000000 -0.1719742 0.0000000 -2.1971864 0.0000000 -0.2218336 0.0000000 -1.8386263 15 Br -2.8352238 0.0000000 0.1719742 0.0000000 -2.1971864 0.0000000 0.2218336 0.0000000 -1.8386263 16 Br -2.8352238 0.0000000 0.1719742 0.0000000 -2.1971864 0.0000000 0.2218336 0.0000000 -1.8386263 17 Hg 2.1396023 -0.2794818 -0.0176754 -0.1641575 1.8198139 -0.0665554 0.0967469 -0.3693213 1.7244652 18 Hg 2.1396023 0.2794818 -0.0176754 0.1641575 1.8198139 0.0665554 0.0967469 0.3693213 1.7244652 19 Hg 2.1396023 0.2794818 0.0176754 0.1641575 1.8198139 -0.0665554 -0.0967469 -0.3693213 1.7244652 20 Hg 2.1396023 -0.2794818 0.0176754 -0.1641575 1.8198139 0.0665554 -0.0967469 0.3693213 1.7244652 21 Hg 2.1396023 0.2794818 0.0176754 0.1641575 1.8198139 -0.0665554 -0.0967469 -0.3693213 1.7244652 22 Hg 2.1396023 0.2794818 -0.0176754 0.1641575 1.8198139 0.0665554 0.0967469 0.3693213 1.7244652 23 Hg 2.1396023 -0.2794818 -0.0176754 -0.1641575 1.8198139 -0.0665554 0.0967469 -0.3693213 1.7244652 24 Hg 2.1396023 -0.2794818 0.0176754 -0.1641575 1.8198139 0.0665554 -0.0967469 0.3693213 1.7244652 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1372 Number of blocks in projector: 1372 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 172 Use standard eigh solver. Tree of FC basis block matrices: - (1372, 1344), data: False |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (280, 276), data: True |-- (280, 276), data: True |-- (296, 288), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 1.469 Solver_block: 200 / 400 - Time: 1.481 Solver_block: 300 / 400 - Time: 1.489 Solver_block: 400 / 400 - Time: 1.485 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.955 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1372 Number of blocks in projector: 1372 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 172 Use standard eigh solver. Tree of FC basis block matrices: - (1372, 1344), data: False |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (280, 276), data: True |-- (280, 276), data: True |-- (296, 288), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:38:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:38:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.987073170000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.830909299999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.824099179999999 Atomic positions (fractional): 1 P 0.11446014273828 0.01060905880830 0.07812496716560 30.974 2 P 0.38553985726172 0.48939094119170 0.57812496716560 30.974 3 P 0.61446014273828 0.48939094119170 0.92187503283440 30.974 4 P 0.88553985726172 0.01060905880830 0.42187503283440 30.974 5 P 0.88553985726172 0.98939094119170 0.92187503283440 30.974 6 P 0.61446014273828 0.51060905880830 0.42187503283440 30.974 7 P 0.38553985726172 0.51060905880830 0.07812496716560 30.974 8 P 0.00000000000000 0.17827518546675 0.25000000000000 30.974 9 P 0.50000000000000 0.67827518546675 0.25000000000000 30.974 10 P 0.00000000000000 0.82172481453325 0.75000000000000 30.974 11 P 0.50000000000000 0.32172481453326 0.75000000000000 30.974 12 P 0.11446014273828 0.98939094119170 0.57812496716560 30.974 13 Br 0.50000000000000 0.11325333779441 0.25000000000000 79.904 14 Br 0.50000000000000 0.88674666220559 0.75000000000000 79.904 15 Br 0.00000000000000 0.38674666220559 0.75000000000000 79.904 16 Br 0.00000000000000 0.61325333779441 0.25000000000000 79.904 17 Hg 0.21496985895897 0.67054589687195 0.89445054701717 200.590 18 Hg 0.78503014104102 0.67054589687195 0.60554945298283 200.590 19 Hg 0.71496985895898 0.82945410312805 0.10554945298283 200.590 20 Hg 0.28503014104102 0.82945410312805 0.39445054701718 200.590 21 Hg 0.28503014104102 0.17054589687195 0.89445054701717 200.590 22 Hg 0.21496985895897 0.32945410312805 0.39445054701718 200.590 23 Hg 0.78503014104102 0.32945410312805 0.10554945298283 200.590 24 Hg 0.71496985895898 0.17054589687195 0.60554945298283 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.974146340000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.830909299999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.648198359999999 Atomic positions (fractional): 1 P 0.05723007136914 0.01060905880830 0.03906248358280 30.974 > 1 2 P 0.55723007136914 0.01060905880830 0.03906248358280 30.974 > 1 3 P 0.05723007136914 0.01060905880830 0.53906248358280 30.974 > 1 4 P 0.55723007136914 0.01060905880830 0.53906248358280 30.974 > 1 5 P 0.19276992863086 0.48939094119170 0.28906248358280 30.974 > 5 6 P 0.69276992863086 0.48939094119170 0.28906248358280 30.974 > 5 7 P 0.19276992863086 0.48939094119170 0.78906248358280 30.974 > 5 8 P 0.69276992863086 0.48939094119170 0.78906248358280 30.974 > 5 9 P 0.30723007136914 0.48939094119170 0.46093751641720 30.974 > 9 10 P 0.80723007136914 0.48939094119170 0.46093751641720 30.974 > 9 11 P 0.30723007136914 0.48939094119170 0.96093751641720 30.974 > 9 12 P 0.80723007136914 0.48939094119170 0.96093751641720 30.974 > 9 13 P 0.44276992863086 0.01060905880830 0.21093751641720 30.974 > 13 14 P 0.94276992863086 0.01060905880830 0.21093751641720 30.974 > 13 15 P 0.44276992863086 0.01060905880830 0.71093751641720 30.974 > 13 16 P 0.94276992863086 0.01060905880830 0.71093751641720 30.974 > 13 17 P 0.44276992863086 0.98939094119170 0.46093751641720 30.974 > 17 18 P 0.94276992863086 0.98939094119170 0.46093751641720 30.974 > 17 19 P 0.44276992863086 0.98939094119170 0.96093751641720 30.974 > 17 20 P 0.94276992863086 0.98939094119170 0.96093751641720 30.974 > 17 21 P 0.30723007136914 0.51060905880830 0.21093751641720 30.974 > 21 22 P 0.80723007136914 0.51060905880830 0.21093751641720 30.974 > 21 23 P 0.30723007136914 0.51060905880830 0.71093751641720 30.974 > 21 24 P 0.80723007136914 0.51060905880830 0.71093751641720 30.974 > 21 25 P 0.19276992863086 0.51060905880830 0.03906248358280 30.974 > 25 26 P 0.69276992863086 0.51060905880830 0.03906248358280 30.974 > 25 27 P 0.19276992863086 0.51060905880830 0.53906248358280 30.974 > 25 28 P 0.69276992863086 0.51060905880830 0.53906248358280 30.974 > 25 29 P 0.00000000000000 0.17827518546675 0.12500000000000 30.974 > 29 30 P 0.50000000000000 0.17827518546675 0.12500000000000 30.974 > 29 31 P 0.00000000000000 0.17827518546675 0.62500000000000 30.974 > 29 32 P 0.50000000000000 0.17827518546675 0.62500000000000 30.974 > 29 33 P 0.25000000000000 0.67827518546675 0.12500000000000 30.974 > 33 34 P 0.75000000000000 0.67827518546675 0.12500000000000 30.974 > 33 35 P 0.25000000000000 0.67827518546675 0.62500000000000 30.974 > 33 36 P 0.75000000000000 0.67827518546675 0.62500000000000 30.974 > 33 37 P 0.00000000000000 0.82172481453325 0.37500000000000 30.974 > 37 38 P 0.50000000000000 0.82172481453325 0.37500000000000 30.974 > 37 39 P 0.00000000000000 0.82172481453325 0.87500000000000 30.974 > 37 40 P 0.50000000000000 0.82172481453325 0.87500000000000 30.974 > 37 41 P 0.25000000000000 0.32172481453326 0.37500000000000 30.974 > 41 42 P 0.75000000000000 0.32172481453326 0.37500000000000 30.974 > 41 43 P 0.25000000000000 0.32172481453326 0.87500000000000 30.974 > 41 44 P 0.75000000000000 0.32172481453326 0.87500000000000 30.974 > 41 45 P 0.05723007136914 0.98939094119170 0.28906248358280 30.974 > 45 46 P 0.55723007136914 0.98939094119170 0.28906248358280 30.974 > 45 47 P 0.05723007136914 0.98939094119170 0.78906248358280 30.974 > 45 48 P 0.55723007136914 0.98939094119170 0.78906248358280 30.974 > 45 49 Br 0.25000000000000 0.11325333779441 0.12500000000000 79.904 > 49 50 Br 0.75000000000000 0.11325333779441 0.12500000000000 79.904 > 49 51 Br 0.25000000000000 0.11325333779441 0.62500000000000 79.904 > 49 52 Br 0.75000000000000 0.11325333779441 0.62500000000000 79.904 > 49 53 Br 0.25000000000000 0.88674666220559 0.37500000000000 79.904 > 53 54 Br 0.75000000000000 0.88674666220559 0.37500000000000 79.904 > 53 55 Br 0.25000000000000 0.88674666220559 0.87500000000000 79.904 > 53 56 Br 0.75000000000000 0.88674666220559 0.87500000000000 79.904 > 53 57 Br 0.00000000000000 0.38674666220559 0.37500000000000 79.904 > 57 58 Br 0.50000000000000 0.38674666220559 0.37500000000000 79.904 > 57 59 Br 0.00000000000000 0.38674666220559 0.87500000000000 79.904 > 57 60 Br 0.50000000000000 0.38674666220559 0.87500000000000 79.904 > 57 61 Br 0.00000000000000 0.61325333779441 0.12500000000000 79.904 > 61 62 Br 0.50000000000000 0.61325333779441 0.12500000000000 79.904 > 61 63 Br 0.00000000000000 0.61325333779441 0.62500000000000 79.904 > 61 64 Br 0.50000000000000 0.61325333779441 0.62500000000000 79.904 > 61 65 Hg 0.10748492947949 0.67054589687195 0.44722527350859 200.590 > 65 66 Hg 0.60748492947949 0.67054589687195 0.44722527350859 200.590 > 65 67 Hg 0.10748492947949 0.67054589687195 0.94722527350859 200.590 > 65 68 Hg 0.60748492947949 0.67054589687195 0.94722527350859 200.590 > 65 69 Hg 0.39251507052051 0.67054589687195 0.30277472649141 200.590 > 69 70 Hg 0.89251507052051 0.67054589687195 0.30277472649141 200.590 > 69 71 Hg 0.39251507052051 0.67054589687195 0.80277472649141 200.590 > 69 72 Hg 0.89251507052051 0.67054589687195 0.80277472649141 200.590 > 69 73 Hg 0.35748492947949 0.82945410312805 0.05277472649141 200.590 > 73 74 Hg 0.85748492947949 0.82945410312805 0.05277472649141 200.590 > 73 75 Hg 0.35748492947949 0.82945410312805 0.55277472649141 200.590 > 73 76 Hg 0.85748492947949 0.82945410312805 0.55277472649141 200.590 > 73 77 Hg 0.14251507052051 0.82945410312805 0.19722527350859 200.590 > 77 78 Hg 0.64251507052051 0.82945410312805 0.19722527350859 200.590 > 77 79 Hg 0.14251507052051 0.82945410312805 0.69722527350859 200.590 > 77 80 Hg 0.64251507052051 0.82945410312805 0.69722527350859 200.590 > 77 81 Hg 0.14251507052051 0.17054589687195 0.44722527350859 200.590 > 81 82 Hg 0.64251507052051 0.17054589687195 0.44722527350859 200.590 > 81 83 Hg 0.14251507052051 0.17054589687195 0.94722527350859 200.590 > 81 84 Hg 0.64251507052051 0.17054589687195 0.94722527350859 200.590 > 81 85 Hg 0.10748492947949 0.32945410312805 0.19722527350859 200.590 > 85 86 Hg 0.60748492947949 0.32945410312805 0.19722527350859 200.590 > 85 87 Hg 0.10748492947949 0.32945410312805 0.69722527350859 200.590 > 85 88 Hg 0.60748492947949 0.32945410312805 0.69722527350859 200.590 > 85 89 Hg 0.39251507052051 0.32945410312805 0.05277472649141 200.590 > 89 90 Hg 0.89251507052051 0.32945410312805 0.05277472649141 200.590 > 89 91 Hg 0.39251507052051 0.32945410312805 0.55277472649141 200.590 > 89 92 Hg 0.89251507052051 0.32945410312805 0.55277472649141 200.590 > 89 93 Hg 0.35748492947949 0.17054589687195 0.30277472649141 200.590 > 93 94 Hg 0.85748492947949 0.17054589687195 0.30277472649141 200.590 > 93 95 Hg 0.35748492947949 0.17054589687195 0.80277472649141 200.590 > 93 96 Hg 0.85748492947949 0.17054589687195 0.80277472649141 200.590 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.0172619 0.0000000 0.0000000 0.0000000 10.6055003 0.0000000 0.0000000 0.0000000 11.7430421 -------------------------- Born effective charges -------------------------- 1 P -0.4578745 0.1683919 0.1662231 0.2101610 -0.4522437 0.2660637 0.1187687 0.3292790 -0.9988307 2 P -0.4578745 0.1683919 -0.1662231 0.2101610 -0.4522437 -0.2660637 -0.1187687 -0.3292790 -0.9988307 3 P -0.4578745 -0.1683919 -0.1662231 -0.2101610 -0.4522437 0.2660637 -0.1187687 0.3292790 -0.9988307 4 P -0.4578745 -0.1683919 0.1662231 -0.2101610 -0.4522437 -0.2660637 0.1187687 -0.3292790 -0.9988307 5 P -0.4578745 0.1683919 0.1662231 0.2101610 -0.4522437 0.2660637 0.1187687 0.3292790 -0.9988307 6 P -0.4578745 0.1683919 -0.1662231 0.2101610 -0.4522437 -0.2660637 -0.1187687 -0.3292790 -0.9988307 7 P -0.4578745 -0.1683919 -0.1662231 -0.2101610 -0.4522437 0.2660637 -0.1187687 0.3292790 -0.9988307 8 P -0.5282319 0.0000000 -0.8709203 0.0000000 -0.5379538 0.0000000 -1.0092583 0.0000000 0.3873573 9 P -0.5282319 0.0000000 0.8709203 0.0000000 -0.5379538 0.0000000 1.0092583 0.0000000 0.3873573 10 P -0.5282319 0.0000000 -0.8709203 0.0000000 -0.5379538 0.0000000 -1.0092583 0.0000000 0.3873573 11 P -0.5282319 0.0000000 0.8709203 0.0000000 -0.5379538 0.0000000 1.0092583 0.0000000 0.3873573 12 P -0.4578745 -0.1683919 0.1662231 -0.2101610 -0.4522437 -0.2660637 0.1187687 -0.3292790 -0.9988307 13 Br -2.8352238 0.0000000 -0.1719742 0.0000000 -2.1971864 0.0000000 -0.2218336 0.0000000 -1.8386263 14 Br -2.8352238 0.0000000 -0.1719742 0.0000000 -2.1971864 0.0000000 -0.2218336 0.0000000 -1.8386263 15 Br -2.8352238 0.0000000 0.1719742 0.0000000 -2.1971864 0.0000000 0.2218336 0.0000000 -1.8386263 16 Br -2.8352238 0.0000000 0.1719742 0.0000000 -2.1971864 0.0000000 0.2218336 0.0000000 -1.8386263 17 Hg 2.1396023 -0.2794818 -0.0176754 -0.1641575 1.8198139 -0.0665554 0.0967469 -0.3693213 1.7244652 18 Hg 2.1396023 0.2794818 -0.0176754 0.1641575 1.8198139 0.0665554 0.0967469 0.3693213 1.7244652 19 Hg 2.1396023 0.2794818 0.0176754 0.1641575 1.8198139 -0.0665554 -0.0967469 -0.3693213 1.7244652 20 Hg 2.1396023 -0.2794818 0.0176754 -0.1641575 1.8198139 0.0665554 -0.0967469 0.3693213 1.7244652 21 Hg 2.1396023 0.2794818 0.0176754 0.1641575 1.8198139 -0.0665554 -0.0967469 -0.3693213 1.7244652 22 Hg 2.1396023 0.2794818 -0.0176754 0.1641575 1.8198139 0.0665554 0.0967469 0.3693213 1.7244652 23 Hg 2.1396023 -0.2794818 -0.0176754 -0.1641575 1.8198139 -0.0665554 0.0967469 -0.3693213 1.7244652 24 Hg 2.1396023 -0.2794818 0.0176754 -0.1641575 1.8198139 0.0665554 -0.0967469 0.3693213 1.7244652 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:38:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:38:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.987073170000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.830909299999998 0.000000000000000 c 0.000000000000000 0.000000000000000 7.824099179999999 Atomic positions (fractional): 1 P 0.11446014273828 0.01060905880830 0.07812496716560 30.974 2 P 0.38553985726172 0.48939094119170 0.57812496716560 30.974 3 P 0.61446014273828 0.48939094119170 0.92187503283440 30.974 4 P 0.88553985726172 0.01060905880830 0.42187503283440 30.974 5 P 0.88553985726172 0.98939094119170 0.92187503283440 30.974 6 P 0.61446014273828 0.51060905880830 0.42187503283440 30.974 7 P 0.38553985726172 0.51060905880830 0.07812496716560 30.974 8 P 0.00000000000000 0.17827518546675 0.25000000000000 30.974 9 P 0.50000000000000 0.67827518546675 0.25000000000000 30.974 10 P 0.00000000000000 0.82172481453325 0.75000000000000 30.974 11 P 0.50000000000000 0.32172481453326 0.75000000000000 30.974 12 P 0.11446014273828 0.98939094119170 0.57812496716560 30.974 13 Br 0.50000000000000 0.11325333779441 0.25000000000000 79.904 14 Br 0.50000000000000 0.88674666220559 0.75000000000000 79.904 15 Br 0.00000000000000 0.38674666220559 0.75000000000000 79.904 16 Br 0.00000000000000 0.61325333779441 0.25000000000000 79.904 17 Hg 0.21496985895897 0.67054589687195 0.89445054701717 200.590 18 Hg 0.78503014104102 0.67054589687195 0.60554945298283 200.590 19 Hg 0.71496985895898 0.82945410312805 0.10554945298283 200.590 20 Hg 0.28503014104102 0.82945410312805 0.39445054701718 200.590 21 Hg 0.28503014104102 0.17054589687195 0.89445054701717 200.590 22 Hg 0.21496985895897 0.32945410312805 0.39445054701718 200.590 23 Hg 0.78503014104102 0.32945410312805 0.10554945298283 200.590 24 Hg 0.71496985895898 0.17054589687195 0.60554945298283 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.974146340000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.830909299999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.648198359999999 Atomic positions (fractional): 1 P 0.05723007136914 0.01060905880830 0.03906248358280 30.974 > 1 2 P 0.55723007136914 0.01060905880830 0.03906248358280 30.974 > 1 3 P 0.05723007136914 0.01060905880830 0.53906248358280 30.974 > 1 4 P 0.55723007136914 0.01060905880830 0.53906248358280 30.974 > 1 5 P 0.19276992863086 0.48939094119170 0.28906248358280 30.974 > 5 6 P 0.69276992863086 0.48939094119170 0.28906248358280 30.974 > 5 7 P 0.19276992863086 0.48939094119170 0.78906248358280 30.974 > 5 8 P 0.69276992863086 0.48939094119170 0.78906248358280 30.974 > 5 9 P 0.30723007136914 0.48939094119170 0.46093751641720 30.974 > 9 10 P 0.80723007136914 0.48939094119170 0.46093751641720 30.974 > 9 11 P 0.30723007136914 0.48939094119170 0.96093751641720 30.974 > 9 12 P 0.80723007136914 0.48939094119170 0.96093751641720 30.974 > 9 13 P 0.44276992863086 0.01060905880830 0.21093751641720 30.974 > 13 14 P 0.94276992863086 0.01060905880830 0.21093751641720 30.974 > 13 15 P 0.44276992863086 0.01060905880830 0.71093751641720 30.974 > 13 16 P 0.94276992863086 0.01060905880830 0.71093751641720 30.974 > 13 17 P 0.44276992863086 0.98939094119170 0.46093751641720 30.974 > 17 18 P 0.94276992863086 0.98939094119170 0.46093751641720 30.974 > 17 19 P 0.44276992863086 0.98939094119170 0.96093751641720 30.974 > 17 20 P 0.94276992863086 0.98939094119170 0.96093751641720 30.974 > 17 21 P 0.30723007136914 0.51060905880830 0.21093751641720 30.974 > 21 22 P 0.80723007136914 0.51060905880830 0.21093751641720 30.974 > 21 23 P 0.30723007136914 0.51060905880830 0.71093751641720 30.974 > 21 24 P 0.80723007136914 0.51060905880830 0.71093751641720 30.974 > 21 25 P 0.19276992863086 0.51060905880830 0.03906248358280 30.974 > 25 26 P 0.69276992863086 0.51060905880830 0.03906248358280 30.974 > 25 27 P 0.19276992863086 0.51060905880830 0.53906248358280 30.974 > 25 28 P 0.69276992863086 0.51060905880830 0.53906248358280 30.974 > 25 29 P 0.00000000000000 0.17827518546675 0.12500000000000 30.974 > 29 30 P 0.50000000000000 0.17827518546675 0.12500000000000 30.974 > 29 31 P 0.00000000000000 0.17827518546675 0.62500000000000 30.974 > 29 32 P 0.50000000000000 0.17827518546675 0.62500000000000 30.974 > 29 33 P 0.25000000000000 0.67827518546675 0.12500000000000 30.974 > 33 34 P 0.75000000000000 0.67827518546675 0.12500000000000 30.974 > 33 35 P 0.25000000000000 0.67827518546675 0.62500000000000 30.974 > 33 36 P 0.75000000000000 0.67827518546675 0.62500000000000 30.974 > 33 37 P 0.00000000000000 0.82172481453325 0.37500000000000 30.974 > 37 38 P 0.50000000000000 0.82172481453325 0.37500000000000 30.974 > 37 39 P 0.00000000000000 0.82172481453325 0.87500000000000 30.974 > 37 40 P 0.50000000000000 0.82172481453325 0.87500000000000 30.974 > 37 41 P 0.25000000000000 0.32172481453326 0.37500000000000 30.974 > 41 42 P 0.75000000000000 0.32172481453326 0.37500000000000 30.974 > 41 43 P 0.25000000000000 0.32172481453326 0.87500000000000 30.974 > 41 44 P 0.75000000000000 0.32172481453326 0.87500000000000 30.974 > 41 45 P 0.05723007136914 0.98939094119170 0.28906248358280 30.974 > 45 46 P 0.55723007136914 0.98939094119170 0.28906248358280 30.974 > 45 47 P 0.05723007136914 0.98939094119170 0.78906248358280 30.974 > 45 48 P 0.55723007136914 0.98939094119170 0.78906248358280 30.974 > 45 49 Br 0.25000000000000 0.11325333779441 0.12500000000000 79.904 > 49 50 Br 0.75000000000000 0.11325333779441 0.12500000000000 79.904 > 49 51 Br 0.25000000000000 0.11325333779441 0.62500000000000 79.904 > 49 52 Br 0.75000000000000 0.11325333779441 0.62500000000000 79.904 > 49 53 Br 0.25000000000000 0.88674666220559 0.37500000000000 79.904 > 53 54 Br 0.75000000000000 0.88674666220559 0.37500000000000 79.904 > 53 55 Br 0.25000000000000 0.88674666220559 0.87500000000000 79.904 > 53 56 Br 0.75000000000000 0.88674666220559 0.87500000000000 79.904 > 53 57 Br 0.00000000000000 0.38674666220559 0.37500000000000 79.904 > 57 58 Br 0.50000000000000 0.38674666220559 0.37500000000000 79.904 > 57 59 Br 0.00000000000000 0.38674666220559 0.87500000000000 79.904 > 57 60 Br 0.50000000000000 0.38674666220559 0.87500000000000 79.904 > 57 61 Br 0.00000000000000 0.61325333779441 0.12500000000000 79.904 > 61 62 Br 0.50000000000000 0.61325333779441 0.12500000000000 79.904 > 61 63 Br 0.00000000000000 0.61325333779441 0.62500000000000 79.904 > 61 64 Br 0.50000000000000 0.61325333779441 0.62500000000000 79.904 > 61 65 Hg 0.10748492947949 0.67054589687195 0.44722527350859 200.590 > 65 66 Hg 0.60748492947949 0.67054589687195 0.44722527350859 200.590 > 65 67 Hg 0.10748492947949 0.67054589687195 0.94722527350859 200.590 > 65 68 Hg 0.60748492947949 0.67054589687195 0.94722527350859 200.590 > 65 69 Hg 0.39251507052051 0.67054589687195 0.30277472649141 200.590 > 69 70 Hg 0.89251507052051 0.67054589687195 0.30277472649141 200.590 > 69 71 Hg 0.39251507052051 0.67054589687195 0.80277472649141 200.590 > 69 72 Hg 0.89251507052051 0.67054589687195 0.80277472649141 200.590 > 69 73 Hg 0.35748492947949 0.82945410312805 0.05277472649141 200.590 > 73 74 Hg 0.85748492947949 0.82945410312805 0.05277472649141 200.590 > 73 75 Hg 0.35748492947949 0.82945410312805 0.55277472649141 200.590 > 73 76 Hg 0.85748492947949 0.82945410312805 0.55277472649141 200.590 > 73 77 Hg 0.14251507052051 0.82945410312805 0.19722527350859 200.590 > 77 78 Hg 0.64251507052051 0.82945410312805 0.19722527350859 200.590 > 77 79 Hg 0.14251507052051 0.82945410312805 0.69722527350859 200.590 > 77 80 Hg 0.64251507052051 0.82945410312805 0.69722527350859 200.590 > 77 81 Hg 0.14251507052051 0.17054589687195 0.44722527350859 200.590 > 81 82 Hg 0.64251507052051 0.17054589687195 0.44722527350859 200.590 > 81 83 Hg 0.14251507052051 0.17054589687195 0.94722527350859 200.590 > 81 84 Hg 0.64251507052051 0.17054589687195 0.94722527350859 200.590 > 81 85 Hg 0.10748492947949 0.32945410312805 0.19722527350859 200.590 > 85 86 Hg 0.60748492947949 0.32945410312805 0.19722527350859 200.590 > 85 87 Hg 0.10748492947949 0.32945410312805 0.69722527350859 200.590 > 85 88 Hg 0.60748492947949 0.32945410312805 0.69722527350859 200.590 > 85 89 Hg 0.39251507052051 0.32945410312805 0.05277472649141 200.590 > 89 90 Hg 0.89251507052051 0.32945410312805 0.05277472649141 200.590 > 89 91 Hg 0.39251507052051 0.32945410312805 0.55277472649141 200.590 > 89 92 Hg 0.89251507052051 0.32945410312805 0.55277472649141 200.590 > 89 93 Hg 0.35748492947949 0.17054589687195 0.30277472649141 200.590 > 93 94 Hg 0.85748492947949 0.17054589687195 0.30277472649141 200.590 > 93 95 Hg 0.35748492947949 0.17054589687195 0.80277472649141 200.590 > 93 96 Hg 0.85748492947949 0.17054589687195 0.80277472649141 200.590 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.0172619 0.0000000 0.0000000 0.0000000 10.6055003 0.0000000 0.0000000 0.0000000 11.7430421 -------------------------- Born effective charges -------------------------- 1 P -0.4578745 0.1683919 0.1662231 0.2101610 -0.4522437 0.2660637 0.1187687 0.3292790 -0.9988307 2 P -0.4578745 0.1683919 -0.1662231 0.2101610 -0.4522437 -0.2660637 -0.1187687 -0.3292790 -0.9988307 3 P -0.4578745 -0.1683919 -0.1662231 -0.2101610 -0.4522437 0.2660637 -0.1187687 0.3292790 -0.9988307 4 P -0.4578745 -0.1683919 0.1662231 -0.2101610 -0.4522437 -0.2660637 0.1187687 -0.3292790 -0.9988307 5 P -0.4578745 0.1683919 0.1662231 0.2101610 -0.4522437 0.2660637 0.1187687 0.3292790 -0.9988307 6 P -0.4578745 0.1683919 -0.1662231 0.2101610 -0.4522437 -0.2660637 -0.1187687 -0.3292790 -0.9988307 7 P -0.4578745 -0.1683919 -0.1662231 -0.2101610 -0.4522437 0.2660637 -0.1187687 0.3292790 -0.9988307 8 P -0.5282319 0.0000000 -0.8709203 0.0000000 -0.5379538 0.0000000 -1.0092583 0.0000000 0.3873573 9 P -0.5282319 0.0000000 0.8709203 0.0000000 -0.5379538 0.0000000 1.0092583 0.0000000 0.3873573 10 P -0.5282319 0.0000000 -0.8709203 0.0000000 -0.5379538 0.0000000 -1.0092583 0.0000000 0.3873573 11 P -0.5282319 0.0000000 0.8709203 0.0000000 -0.5379538 0.0000000 1.0092583 0.0000000 0.3873573 12 P -0.4578745 -0.1683919 0.1662231 -0.2101610 -0.4522437 -0.2660637 0.1187687 -0.3292790 -0.9988307 13 Br -2.8352238 0.0000000 -0.1719742 0.0000000 -2.1971864 0.0000000 -0.2218336 0.0000000 -1.8386263 14 Br -2.8352238 0.0000000 -0.1719742 0.0000000 -2.1971864 0.0000000 -0.2218336 0.0000000 -1.8386263 15 Br -2.8352238 0.0000000 0.1719742 0.0000000 -2.1971864 0.0000000 0.2218336 0.0000000 -1.8386263 16 Br -2.8352238 0.0000000 0.1719742 0.0000000 -2.1971864 0.0000000 0.2218336 0.0000000 -1.8386263 17 Hg 2.1396023 -0.2794818 -0.0176754 -0.1641575 1.8198139 -0.0665554 0.0967469 -0.3693213 1.7244652 18 Hg 2.1396023 0.2794818 -0.0176754 0.1641575 1.8198139 0.0665554 0.0967469 0.3693213 1.7244652 19 Hg 2.1396023 0.2794818 0.0176754 0.1641575 1.8198139 -0.0665554 -0.0967469 -0.3693213 1.7244652 20 Hg 2.1396023 -0.2794818 0.0176754 -0.1641575 1.8198139 0.0665554 -0.0967469 0.3693213 1.7244652 21 Hg 2.1396023 0.2794818 0.0176754 0.1641575 1.8198139 -0.0665554 -0.0967469 -0.3693213 1.7244652 22 Hg 2.1396023 0.2794818 -0.0176754 0.1641575 1.8198139 0.0665554 0.0967469 0.3693213 1.7244652 23 Hg 2.1396023 -0.2794818 -0.0176754 -0.1641575 1.8198139 -0.0665554 0.0967469 -0.3693213 1.7244652 24 Hg 2.1396023 -0.2794818 0.0176754 -0.1641575 1.8198139 0.0665554 -0.0967469 0.3693213 1.7244652 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] 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: 0.51, Number of G-points: 279, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/64) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 64 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 0.677 ( 0.000 0.000 0.000) 0.000 0.785 ( 0.000 0.000 0.000) 0.000 0.833 ( 0.000 0.000 0.000) 0.000 0.888 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.363 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.614 ( 0.000 0.000 0.000) 0.000 4.721 ( 0.000 0.000 0.000) 0.000 5.350 ( 0.000 0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 5.620 ( 0.000 0.000 0.000) 0.000 5.835 ( 0.000 0.000 0.000) 0.000 6.525 ( 0.000 0.000 0.000) 0.000 7.189 ( 0.000 0.000 0.000) 0.000 8.490 ( 0.000 0.000 0.000) 0.000 8.705 ( 0.000 0.000 0.000) 0.000 9.622 ( 0.000 0.000 0.000) 0.000 9.664 ( 0.000 0.000 0.000) 0.000 9.711 ( 0.000 0.000 0.000) 0.000 9.760 ( 0.000 0.000 0.000) 0.000 10.170 ( 0.000 0.000 0.000) 0.000 10.501 ( 0.000 0.000 0.000) 0.000 10.717 ( 0.000 0.000 0.000) 0.000 10.773 ( 0.000 0.000 0.000) 0.000 11.006 ( 0.000 0.000 0.000) 0.000 11.094 ( 0.000 0.000 0.000) 0.000 12.864 ( 0.000 0.000 0.000) 0.000 12.961 ( 0.000 0.000 0.000) 0.000 13.024 ( 0.000 0.000 0.000) 0.000 13.160 ( 0.000 0.000 0.000) 0.000 13.222 ( 0.000 0.000 0.000) 0.000 13.269 ( 0.000 0.000 0.000) 0.000 13.451 ( 0.000 0.000 0.000) 0.000 13.636 ( 0.000 0.000 0.000) 0.000 13.741 ( 0.000 0.000 0.000) 0.000 13.765 ( 0.000 0.000 0.000) 0.000 13.937 ( 0.000 0.000 0.000) 0.000 13.942 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/64) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 18.084 0.000 0.000) 18.084 0.430 ( 17.233 0.000 0.000) 17.233 0.595 ( -4.794 0.000 0.000) 4.794 0.681 ( 28.999 0.000 0.000) 28.999 0.870 ( -1.948 0.000 0.000) 1.948 0.878 ( 6.958 0.000 0.000) 6.958 0.906 ( 4.158 0.000 0.000) 4.158 0.993 ( -0.919 0.000 0.000) 0.919 1.036 ( 1.795 0.000 0.000) 1.795 1.181 ( 0.338 0.000 0.000) 0.338 1.222 ( 1.906 0.000 0.000) 1.906 1.223 ( 5.673 0.000 0.000) 5.673 1.296 ( -1.114 0.000 0.000) 1.114 1.358 ( -0.128 0.000 0.000) 0.128 1.424 ( 7.832 0.000 0.000) 7.832 1.428 ( 0.249 0.000 0.000) 0.249 1.550 ( 1.091 0.000 0.000) 1.091 1.670 ( 1.833 0.000 0.000) 1.833 1.675 ( 3.274 0.000 0.000) 3.274 1.839 ( 2.483 0.000 0.000) 2.483 1.850 ( 2.775 0.000 0.000) 2.775 1.888 ( -1.900 0.000 0.000) 1.900 2.054 ( -6.302 0.000 0.000) 6.302 2.197 ( -4.113 0.000 0.000) 4.113 2.238 ( 0.738 0.000 0.000) 0.738 2.301 ( -0.235 0.000 0.000) 0.235 2.304 ( -4.379 0.000 0.000) 4.379 2.471 ( 1.225 0.000 0.000) 1.225 2.479 ( -2.370 0.000 0.000) 2.370 2.535 ( 0.336 0.000 0.000) 0.336 2.568 ( -2.336 0.000 0.000) 2.336 2.583 ( 6.363 0.000 0.000) 6.363 2.619 ( -2.476 0.000 0.000) 2.476 2.796 ( -4.683 0.000 0.000) 4.683 2.912 ( -1.797 0.000 0.000) 1.797 3.003 ( -11.731 0.000 0.000) 11.731 3.669 ( 4.374 0.000 0.000) 4.374 4.041 ( -1.901 0.000 0.000) 1.901 4.504 ( 2.712 0.000 0.000) 2.712 4.542 ( 0.083 0.000 0.000) 0.083 4.619 ( 0.066 0.000 0.000) 0.066 4.705 ( -1.635 0.000 0.000) 1.635 5.361 ( 1.532 0.000 0.000) 1.532 5.634 ( 1.596 0.000 0.000) 1.596 5.666 ( 3.681 0.000 0.000) 3.681 5.812 ( -1.873 0.000 0.000) 1.873 6.545 ( 1.977 0.000 0.000) 1.977 7.111 ( -6.933 0.000 0.000) 6.933 8.547 ( 4.995 0.000 0.000) 4.995 8.731 ( 1.624 0.000 0.000) 1.624 9.624 ( 0.246 0.000 0.000) 0.246 9.677 ( 1.176 0.000 0.000) 1.176 9.707 ( -0.420 0.000 0.000) 0.420 9.763 ( 0.180 0.000 0.000) 0.180 10.151 ( -1.575 0.000 0.000) 1.575 10.410 ( -7.027 0.000 0.000) 7.027 10.803 ( 2.500 0.000 0.000) 2.500 10.813 ( 3.834 0.000 0.000) 3.834 11.005 ( -0.020 0.000 0.000) 0.020 11.084 ( -0.993 0.000 0.000) 0.993 12.892 ( 0.547 0.000 0.000) 0.547 12.953 ( -0.770 0.000 0.000) 0.770 13.039 ( 1.369 0.000 0.000) 1.369 13.162 ( 0.226 0.000 0.000) 0.226 13.211 ( -1.075 0.000 0.000) 1.075 13.253 ( -1.421 0.000 0.000) 1.421 13.481 ( 2.820 0.000 0.000) 2.820 13.639 ( 0.271 0.000 0.000) 0.271 13.732 ( -0.782 0.000 0.000) 0.782 13.770 ( 0.540 0.000 0.000) 0.540 13.905 ( -2.997 0.000 0.000) 2.997 13.925 ( -1.618 0.000 0.000) 1.618 ======================= Grid point 2 (3/64) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 1.149 0.000 0.000) 1.149 0.708 ( 9.873 0.000 0.000) 9.873 0.725 ( 10.396 0.000 0.000) 10.396 0.802 ( -2.136 0.000 0.000) 2.136 0.908 ( -1.134 0.000 0.000) 1.134 0.963 ( 1.130 0.000 0.000) 1.130 0.989 ( 3.408 0.000 0.000) 3.408 1.077 ( 2.232 0.000 0.000) 2.232 1.107 ( -1.589 0.000 0.000) 1.589 1.254 ( -3.301 0.000 0.000) 3.301 1.262 ( 11.390 0.000 0.000) 11.390 1.308 ( 7.789 0.000 0.000) 7.789 1.342 ( 2.293 0.000 0.000) 2.293 1.384 ( 3.029 0.000 0.000) 3.029 1.481 ( 6.072 0.000 0.000) 6.072 1.553 ( -1.523 0.000 0.000) 1.523 1.694 ( 1.261 0.000 0.000) 1.261 1.703 ( 18.385 0.000 0.000) 18.385 1.762 ( 4.436 0.000 0.000) 4.436 1.771 ( -6.401 0.000 0.000) 6.401 1.901 ( 3.300 0.000 0.000) 3.300 1.917 ( -5.726 0.000 0.000) 5.726 2.012 ( 10.268 0.000 0.000) 10.268 2.094 ( -5.413 0.000 0.000) 5.413 2.222 ( -2.833 0.000 0.000) 2.833 2.260 ( -3.101 0.000 0.000) 3.101 2.272 ( 2.508 0.000 0.000) 2.508 2.412 ( -3.744 0.000 0.000) 3.744 2.492 ( -0.202 0.000 0.000) 0.202 2.499 ( -2.505 0.000 0.000) 2.505 2.532 ( 0.111 0.000 0.000) 0.111 2.590 ( -12.983 0.000 0.000) 12.983 2.591 ( -0.786 0.000 0.000) 0.786 2.643 ( -15.730 0.000 0.000) 15.730 2.775 ( 4.569 0.000 0.000) 4.569 2.926 ( 0.863 0.000 0.000) 0.863 3.772 ( 5.187 0.000 0.000) 5.187 3.978 ( -4.012 0.000 0.000) 4.012 4.555 ( 1.300 0.000 0.000) 1.300 4.563 ( 2.586 0.000 0.000) 2.586 4.617 ( -0.263 0.000 0.000) 0.263 4.656 ( -2.830 0.000 0.000) 2.830 5.426 ( 4.587 0.000 0.000) 4.587 5.633 ( -2.638 0.000 0.000) 2.638 5.742 ( 3.109 0.000 0.000) 3.109 5.784 ( -0.253 0.000 0.000) 0.253 6.614 ( 4.801 0.000 0.000) 4.801 6.932 ( -9.353 0.000 0.000) 9.353 8.666 ( 5.572 0.000 0.000) 5.572 8.764 ( 1.002 0.000 0.000) 1.002 9.637 ( 1.022 0.000 0.000) 1.022 9.690 ( -0.969 0.000 0.000) 0.969 9.710 ( 1.608 0.000 0.000) 1.608 9.761 ( -0.434 0.000 0.000) 0.434 10.124 ( -0.475 0.000 0.000) 0.475 10.258 ( -6.785 0.000 0.000) 6.785 10.860 ( 2.532 0.000 0.000) 2.532 10.878 ( 2.080 0.000 0.000) 2.080 11.009 ( 0.461 0.000 0.000) 0.461 11.056 ( -1.508 0.000 0.000) 1.508 12.904 ( 0.603 0.000 0.000) 0.603 12.933 ( -0.952 0.000 0.000) 0.952 13.078 ( 2.286 0.000 0.000) 2.286 13.171 ( 0.616 0.000 0.000) 0.616 13.178 ( -2.040 0.000 0.000) 2.040 13.218 ( -1.682 0.000 0.000) 1.682 13.563 ( 4.756 0.000 0.000) 4.756 13.648 ( 0.503 0.000 0.000) 0.503 13.712 ( -0.914 0.000 0.000) 0.914 13.790 ( 1.393 0.000 0.000) 1.393 13.819 ( -4.975 0.000 0.000) 4.975 13.880 ( -2.483 0.000 0.000) 2.483 ======================= Grid point 3 (4/64) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -6.798 0.000 0.000) 6.798 0.641 ( 6.798 0.000 0.000) 6.798 0.854 ( -4.330 0.000 0.000) 4.330 0.854 ( 4.330 0.000 0.000) 4.330 0.940 ( -4.232 0.000 0.000) 4.232 0.940 ( 4.232 0.000 0.000) 4.232 1.049 ( -2.887 0.000 0.000) 2.887 1.049 ( 2.887 0.000 0.000) 2.887 1.154 ( -5.398 0.000 0.000) 5.398 1.154 ( 5.398 0.000 0.000) 5.398 1.337 ( -1.659 0.000 0.000) 1.659 1.337 ( 1.659 0.000 0.000) 1.659 1.476 ( -5.105 0.000 0.000) 5.105 1.476 ( 5.105 0.000 0.000) 5.105 1.530 ( -6.213 0.000 0.000) 6.213 1.530 ( 6.213 0.000 0.000) 6.213 1.673 ( -0.319 0.000 0.000) 0.319 1.673 ( 0.319 0.000 0.000) 0.319 1.836 ( -2.768 0.000 0.000) 2.768 1.836 ( 2.768 0.000 0.000) 2.768 1.984 ( -4.834 0.000 0.000) 4.834 1.984 ( 4.834 0.000 0.000) 4.834 2.162 ( -17.652 0.000 0.000) 17.652 2.162 ( 17.652 0.000 0.000) 17.652 2.205 ( -1.355 0.000 0.000) 1.355 2.205 ( 1.355 0.000 0.000) 1.355 2.310 ( -7.781 0.000 0.000) 7.781 2.310 ( 7.781 0.000 0.000) 7.781 2.341 ( -2.964 0.000 0.000) 2.964 2.341 ( 2.964 0.000 0.000) 2.964 2.475 ( -0.313 0.000 0.000) 0.313 2.475 ( 0.313 0.000 0.000) 0.313 2.563 ( -1.803 0.000 0.000) 1.803 2.563 ( 1.803 0.000 0.000) 1.803 2.898 ( -4.047 0.000 0.000) 4.047 2.898 ( 4.047 0.000 0.000) 4.047 3.881 ( -5.105 0.000 0.000) 5.105 3.881 ( 5.105 0.000 0.000) 5.105 4.597 ( -2.595 0.000 0.000) 2.595 4.597 ( 2.595 0.000 0.000) 2.595 4.603 ( -1.223 0.000 0.000) 1.223 4.603 ( 1.223 0.000 0.000) 1.223 5.538 ( -5.643 0.000 0.000) 5.643 5.538 ( 5.643 0.000 0.000) 5.643 5.782 ( -0.668 0.000 0.000) 0.668 5.782 ( 0.668 0.000 0.000) 0.668 6.748 ( -7.905 0.000 0.000) 7.905 6.748 ( 7.905 0.000 0.000) 7.905 8.753 ( -2.373 0.000 0.000) 2.373 8.753 ( 2.373 0.000 0.000) 2.373 9.664 ( -1.431 0.000 0.000) 1.431 9.664 ( 1.431 0.000 0.000) 1.431 9.743 ( -1.305 0.000 0.000) 1.305 9.743 ( 1.305 0.000 0.000) 1.305 10.150 ( -3.230 0.000 0.000) 3.230 10.150 ( 3.230 0.000 0.000) 3.230 10.894 ( -0.564 0.000 0.000) 0.564 10.894 ( 0.564 0.000 0.000) 0.564 11.026 ( -1.223 0.000 0.000) 1.223 11.026 ( 1.223 0.000 0.000) 1.223 12.917 ( -0.640 0.000 0.000) 0.640 12.917 ( 0.640 0.000 0.000) 0.640 13.129 ( -2.510 0.000 0.000) 2.510 13.129 ( 2.510 0.000 0.000) 2.510 13.189 ( -1.119 0.000 0.000) 1.119 13.189 ( 1.119 0.000 0.000) 1.119 13.647 ( -1.691 0.000 0.000) 1.691 13.647 ( 1.691 0.000 0.000) 1.691 13.720 ( -3.112 0.000 0.000) 3.112 13.720 ( 3.112 0.000 0.000) 3.112 13.829 ( -2.280 0.000 0.000) 2.280 13.829 ( 2.280 0.000 0.000) 2.280 ======================= Grid point 7 (5/64) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 0.000 11.028 0.000) 11.028 0.337 ( 0.000 14.713 0.000) 14.713 0.560 ( 0.000 28.460 0.000) 28.460 0.716 ( 0.000 3.813 0.000) 3.813 0.801 ( 0.000 1.563 0.000) 1.563 0.851 ( 0.000 -1.215 0.000) 1.215 0.859 ( 0.000 2.716 0.000) 2.716 0.972 ( 0.000 0.369 0.000) 0.369 1.046 ( 0.000 4.641 0.000) 4.641 1.091 ( 0.000 -3.082 0.000) 3.082 1.153 ( 0.000 -1.104 0.000) 1.104 1.247 ( 0.000 0.703 0.000) 0.703 1.307 ( 0.000 0.277 0.000) 0.277 1.346 ( 0.000 3.727 0.000) 3.727 1.419 ( 0.000 -1.046 0.000) 1.046 1.445 ( 0.000 4.611 0.000) 4.611 1.533 ( 0.000 -0.116 0.000) 0.116 1.555 ( 0.000 0.120 0.000) 0.120 1.710 ( 0.000 5.993 0.000) 5.993 1.805 ( 0.000 -0.567 0.000) 0.567 1.878 ( 0.000 -4.524 0.000) 4.524 2.078 ( 0.000 -5.682 0.000) 5.682 2.138 ( 0.000 3.960 0.000) 3.960 2.161 ( 0.000 -3.515 0.000) 3.515 2.232 ( 0.000 -3.255 0.000) 3.255 2.243 ( 0.000 1.146 0.000) 1.146 2.295 ( 0.000 2.133 0.000) 2.133 2.338 ( 0.000 -1.823 0.000) 1.823 2.424 ( 0.000 -2.296 0.000) 2.296 2.443 ( 0.000 -3.706 0.000) 3.706 2.564 ( 0.000 3.276 0.000) 3.276 2.631 ( 0.000 2.086 0.000) 2.086 2.654 ( 0.000 0.076 0.000) 0.076 2.710 ( 0.000 -3.201 0.000) 3.201 2.941 ( 0.000 -2.449 0.000) 2.449 3.054 ( 0.000 -7.743 0.000) 7.743 3.647 ( 0.000 4.186 0.000) 4.186 4.043 ( 0.000 -1.905 0.000) 1.905 4.472 ( 0.000 0.265 0.000) 0.265 4.603 ( 0.000 -1.088 0.000) 1.088 4.622 ( 0.000 1.367 0.000) 1.367 4.726 ( 0.000 0.308 0.000) 0.308 5.375 ( 0.000 2.714 0.000) 2.714 5.606 ( 0.000 -0.529 0.000) 0.529 5.614 ( 0.000 -0.605 0.000) 0.605 5.821 ( 0.000 -4.723 0.000) 4.723 6.585 ( 0.000 5.889 0.000) 5.889 7.151 ( 0.000 -3.896 0.000) 3.896 8.510 ( 0.000 2.119 0.000) 2.119 8.698 ( 0.000 -0.803 0.000) 0.803 9.627 ( 0.000 0.432 0.000) 0.432 9.660 ( 0.000 -0.366 0.000) 0.366 9.726 ( 0.000 0.056 0.000) 0.056 9.754 ( 0.000 -0.520 0.000) 0.520 10.197 ( 0.000 2.695 0.000) 2.695 10.482 ( 0.000 -2.011 0.000) 2.011 10.730 ( 0.000 1.168 0.000) 1.168 10.771 ( 0.000 -0.158 0.000) 0.158 11.001 ( 0.000 -0.396 0.000) 0.396 11.083 ( 0.000 -1.184 0.000) 1.184 12.854 ( 0.000 -0.787 0.000) 0.787 12.934 ( 0.000 -2.412 0.000) 2.412 13.049 ( 0.000 2.372 0.000) 2.372 13.168 ( 0.000 0.764 0.000) 0.764 13.222 ( 0.000 -0.312 0.000) 0.312 13.262 ( 0.000 -0.746 0.000) 0.746 13.491 ( 0.000 4.129 0.000) 4.129 13.643 ( 0.000 0.357 0.000) 0.357 13.717 ( 0.000 -1.542 0.000) 1.542 13.794 ( 0.000 2.092 0.000) 2.092 13.910 ( 0.000 -2.820 0.000) 2.820 13.934 ( 0.000 -0.860 0.000) 0.860 ======================= Grid point 8 (6/64) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 10.368 6.906 0.000) 12.458 0.440 ( 10.422 1.386 0.000) 10.514 0.662 ( -0.874 6.168 0.000) 6.230 0.750 ( 5.889 -0.292 0.000) 5.896 0.878 ( 5.860 0.537 0.000) 5.884 0.910 ( 5.835 5.794 0.000) 8.223 0.936 ( 4.767 2.623 0.000) 5.442 1.021 ( 1.979 -1.641 0.000) 2.570 1.062 ( 4.579 6.978 0.000) 8.347 1.157 ( 4.190 -1.185 0.000) 4.355 1.185 ( 3.096 -2.416 0.000) 3.927 1.216 ( -1.432 0.980 0.000) 1.735 1.332 ( -1.605 1.583 0.000) 2.254 1.363 ( 3.129 0.333 0.000) 3.147 1.427 ( 1.235 0.412 0.000) 1.302 1.470 ( 4.612 4.351 0.000) 6.341 1.547 ( 1.116 -0.167 0.000) 1.129 1.616 ( 4.729 -0.659 0.000) 4.775 1.753 ( 2.789 4.255 0.000) 5.088 1.837 ( -3.633 -4.257 0.000) 5.596 1.846 ( 3.505 -1.505 0.000) 3.814 1.959 ( -1.994 8.807 0.000) 9.030 2.014 ( -5.230 -4.254 0.000) 6.742 2.181 ( -3.989 -2.071 0.000) 4.495 2.217 ( -2.467 -1.946 0.000) 3.143 2.293 ( -1.112 -0.657 0.000) 1.292 2.308 ( -0.628 -0.742 0.000) 0.972 2.427 ( 0.168 -2.495 0.000) 2.501 2.431 ( 4.628 -6.380 0.000) 7.882 2.484 ( 2.360 -1.145 0.000) 2.623 2.553 ( -1.623 1.784 0.000) 2.412 2.597 ( -4.654 -0.561 0.000) 4.688 2.645 ( 3.237 2.864 0.000) 4.322 2.799 ( 6.024 -5.690 0.000) 8.287 2.867 ( -5.695 1.322 0.000) 5.847 2.959 ( -8.794 -4.444 0.000) 9.854 3.693 ( 3.555 2.589 0.000) 4.398 4.020 ( -2.222 -2.250 0.000) 3.162 4.491 ( 1.486 -0.952 0.000) 1.764 4.541 ( -2.653 -0.627 0.000) 2.727 4.653 ( 1.734 2.981 0.000) 3.448 4.718 ( -0.553 1.254 0.000) 1.371 5.393 ( 1.757 3.166 0.000) 3.621 5.620 ( 0.784 -1.465 0.000) 1.662 5.650 ( 3.036 -1.496 0.000) 3.385 5.787 ( -1.885 -2.987 0.000) 3.532 6.597 ( 1.436 5.283 0.000) 5.475 7.082 ( -6.180 -3.032 0.000) 6.884 8.561 ( 4.436 1.464 0.000) 4.671 8.719 ( 1.657 -1.107 0.000) 1.993 9.627 ( 0.124 0.309 0.000) 0.333 9.671 ( 0.950 -0.603 0.000) 1.125 9.714 ( -0.719 0.460 0.000) 0.853 9.755 ( 0.029 -0.681 0.000) 0.682 10.177 ( -1.620 2.626 0.000) 3.085 10.402 ( -6.213 -0.819 0.000) 6.267 10.793 ( 3.723 -1.235 0.000) 3.922 10.799 ( 2.345 -0.341 0.000) 2.369 11.009 ( 0.656 0.310 0.000) 0.725 11.076 ( -0.641 -0.782 0.000) 1.011 12.876 ( 1.425 -1.006 0.000) 1.745 12.936 ( 0.089 -1.563 0.000) 1.566 13.059 ( 0.890 1.920 0.000) 2.117 13.162 ( -0.334 0.200 0.000) 0.389 13.209 ( -1.195 -0.379 0.000) 1.254 13.246 ( -1.420 -0.739 0.000) 1.601 13.516 ( 2.339 3.580 0.000) 4.276 13.643 ( 0.162 0.372 0.000) 0.405 13.713 ( -0.358 -1.371 0.000) 1.417 13.794 ( 0.065 1.868 0.000) 1.870 13.879 ( -2.817 -2.584 0.000) 3.823 13.920 ( -1.381 -0.634 0.000) 1.519 ======================= Grid point 9 (7/64) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 2.227 -0.862 0.000) 2.388 0.669 ( 11.404 -4.089 0.000) 12.115 0.750 ( -1.617 -4.521 0.000) 4.802 0.765 ( 7.049 4.633 0.000) 8.435 0.943 ( -0.636 1.988 0.000) 2.087 0.974 ( 2.789 1.433 0.000) 3.136 1.017 ( 2.844 2.525 0.000) 3.803 1.064 ( 1.327 -0.098 0.000) 1.331 1.132 ( -2.602 2.314 0.000) 3.482 1.217 ( -3.902 -3.608 0.000) 5.315 1.250 ( 3.140 -2.558 0.000) 4.050 1.303 ( 0.776 -4.135 0.000) 4.208 1.308 ( 11.640 1.984 0.000) 11.808 1.415 ( 3.084 2.168 0.000) 3.770 1.490 ( 4.600 0.525 0.000) 4.629 1.557 ( -0.937 0.396 0.000) 1.018 1.650 ( 8.543 -0.835 0.000) 8.584 1.706 ( 2.712 0.879 0.000) 2.851 1.732 ( -5.505 -3.907 0.000) 6.750 1.840 ( 6.904 2.158 0.000) 7.233 1.868 ( -4.349 -4.011 0.000) 5.916 1.980 ( 5.008 -3.086 0.000) 5.883 1.993 ( 5.478 8.911 0.000) 10.460 2.082 ( -5.144 -1.762 0.000) 5.438 2.153 ( -3.003 -4.530 0.000) 5.434 2.251 ( -2.038 -0.720 0.000) 2.162 2.310 ( 0.923 1.287 0.000) 1.584 2.409 ( -2.404 -0.953 0.000) 2.586 2.432 ( -3.483 -4.858 0.000) 5.978 2.498 ( -1.871 0.804 0.000) 2.036 2.500 ( -3.389 -0.532 0.000) 3.431 2.526 ( 0.227 1.571 0.000) 1.587 2.719 ( -12.320 3.733 0.000) 12.873 2.746 ( -5.329 6.371 0.000) 8.306 2.775 ( 7.517 1.366 0.000) 7.640 2.900 ( 2.912 -2.177 0.000) 3.636 3.775 ( 4.116 0.346 0.000) 4.130 3.954 ( -3.954 -2.457 0.000) 4.655 4.508 ( -0.649 -2.751 0.000) 2.827 4.513 ( 0.293 -3.301 0.000) 3.314 4.690 ( 1.617 5.174 0.000) 5.420 4.713 ( 0.126 4.074 0.000) 4.075 5.448 ( 3.409 2.209 0.000) 4.062 5.606 ( -2.548 -2.655 0.000) 3.680 5.718 ( 2.994 -2.395 0.000) 3.834 5.766 ( -0.100 -1.798 0.000) 1.801 6.651 ( 3.861 3.675 0.000) 5.330 6.923 ( -8.272 -1.026 0.000) 8.335 8.667 ( 4.978 0.188 0.000) 4.981 8.752 ( 1.032 -1.168 0.000) 1.558 9.636 ( 0.843 -0.020 0.000) 0.843 9.684 ( -0.544 -0.831 0.000) 0.993 9.708 ( 0.838 0.034 0.000) 0.839 9.751 ( -0.516 -0.921 0.000) 1.056 10.148 ( -0.629 2.371 0.000) 2.453 10.265 ( -6.144 0.650 0.000) 6.178 10.851 ( 2.144 -0.883 0.000) 2.319 10.854 ( 1.999 -2.032 0.000) 2.850 11.025 ( 0.796 1.333 0.000) 1.553 11.059 ( -0.931 0.209 0.000) 0.954 12.904 ( 1.183 0.072 0.000) 1.185 12.934 ( -0.340 0.034 0.000) 0.342 13.086 ( 1.673 0.784 0.000) 1.847 13.162 ( 0.402 -0.738 0.000) 0.841 13.174 ( -2.063 -0.407 0.000) 2.103 13.211 ( -1.727 -0.765 0.000) 1.888 13.583 ( 3.887 2.066 0.000) 4.402 13.650 ( 0.443 0.230 0.000) 0.499 13.702 ( -0.579 -0.884 0.000) 1.057 13.800 ( -4.438 -1.801 0.000) 4.789 13.803 ( 0.939 1.206 0.000) 1.528 13.880 ( -2.248 -0.100 0.000) 2.250 ======================= Grid point 10 (8/64) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -5.969 -1.623 0.000) 6.185 0.620 ( 5.969 -1.623 0.000) 6.185 0.856 ( -0.369 -0.526 0.000) 0.642 0.856 ( 0.369 -0.526 0.000) 0.642 0.979 ( -3.980 2.610 0.000) 4.760 0.979 ( 3.980 2.610 0.000) 4.760 1.069 ( -2.614 1.944 0.000) 3.257 1.069 ( 2.614 1.944 0.000) 3.257 1.095 ( -3.564 -4.704 0.000) 5.902 1.095 ( 3.564 -4.704 0.000) 5.902 1.301 ( -1.554 -2.722 0.000) 3.134 1.301 ( 1.554 -2.722 0.000) 3.134 1.487 ( -4.869 0.291 0.000) 4.878 1.487 ( 4.869 0.291 0.000) 4.878 1.516 ( -5.356 -1.162 0.000) 5.480 1.516 ( 5.356 -1.162 0.000) 5.480 1.678 ( -1.516 0.649 0.000) 1.650 1.678 ( 1.516 0.649 0.000) 1.650 1.787 ( -3.439 -3.486 0.000) 4.897 1.787 ( 3.439 -3.486 0.000) 4.897 1.970 ( -5.171 -1.254 0.000) 5.321 1.970 ( 5.171 -1.254 0.000) 5.321 2.080 ( -2.728 -8.707 0.000) 9.124 2.080 ( 2.728 -8.707 0.000) 9.124 2.215 ( -6.476 1.877 0.000) 6.742 2.215 ( 6.476 1.877 0.000) 6.742 2.324 ( -3.031 1.518 0.000) 3.389 2.324 ( 3.031 1.518 0.000) 3.389 2.404 ( -4.742 5.414 0.000) 7.197 2.404 ( 4.742 5.414 0.000) 7.197 2.471 ( -0.357 -0.404 0.000) 0.540 2.471 ( 0.357 -0.404 0.000) 0.540 2.652 ( -3.440 7.322 0.000) 8.090 2.652 ( 3.440 7.322 0.000) 8.090 2.898 ( -3.325 0.115 0.000) 3.327 2.898 ( 3.325 0.115 0.000) 3.327 3.864 ( -4.416 -1.586 0.000) 4.693 3.864 ( 4.416 -1.586 0.000) 4.693 4.508 ( -0.421 -3.955 0.000) 3.978 4.508 ( 0.421 -3.955 0.000) 3.978 4.713 ( -0.483 5.906 0.000) 5.926 4.713 ( 0.483 5.906 0.000) 5.926 5.530 ( -4.198 -0.645 0.000) 4.247 5.530 ( 4.198 -0.645 0.000) 4.247 5.760 ( -0.964 -2.215 0.000) 2.415 5.760 ( 0.964 -2.215 0.000) 2.415 6.762 ( -6.743 1.403 0.000) 6.887 6.762 ( 6.743 1.403 0.000) 6.887 8.744 ( -2.055 -0.810 0.000) 2.209 8.744 ( 2.055 -0.810 0.000) 2.209 9.660 ( -1.341 -0.363 0.000) 1.389 9.660 ( 1.341 -0.363 0.000) 1.389 9.733 ( -1.151 -0.816 0.000) 1.411 9.733 ( 1.151 -0.816 0.000) 1.411 10.168 ( -2.828 1.754 0.000) 3.328 10.168 ( 2.828 1.754 0.000) 3.328 10.875 ( -0.047 -1.687 0.000) 1.687 10.875 ( 0.047 -1.687 0.000) 1.687 11.041 ( -0.746 1.227 0.000) 1.436 11.041 ( 0.746 1.227 0.000) 1.436 12.923 ( -0.677 0.681 0.000) 0.960 12.923 ( 0.677 0.681 0.000) 0.960 13.128 ( -2.258 -0.178 0.000) 2.265 13.128 ( 2.258 -0.178 0.000) 2.265 13.180 ( -1.211 -0.876 0.000) 1.495 13.180 ( 1.211 -0.876 0.000) 1.495 13.651 ( -1.217 0.419 0.000) 1.287 13.651 ( 1.217 0.419 0.000) 1.287 13.713 ( -2.875 -0.705 0.000) 2.961 13.713 ( 2.875 -0.705 0.000) 2.961 13.834 ( -1.989 0.497 0.000) 2.050 13.834 ( 1.989 0.497 0.000) 2.050 ======================= Grid point 14 (9/64) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 0.000 6.506 0.000) 6.506 0.503 ( 0.000 2.771 0.000) 2.771 0.808 ( 0.000 5.590 0.000) 5.590 0.837 ( 0.000 2.125 0.000) 2.125 0.866 ( 0.000 2.000 0.000) 2.000 0.925 ( 0.000 3.472 0.000) 3.472 0.960 ( 0.000 -0.750 0.000) 0.750 0.999 ( 0.000 1.293 0.000) 1.293 1.069 ( 0.000 16.959 0.000) 16.959 1.136 ( 0.000 -0.409 0.000) 0.409 1.141 ( 0.000 2.953 0.000) 2.953 1.276 ( 0.000 2.621 0.000) 2.621 1.358 ( 0.000 6.733 0.000) 6.733 1.384 ( 0.000 -2.675 0.000) 2.675 1.434 ( 0.000 5.055 0.000) 5.055 1.525 ( 0.000 -1.295 0.000) 1.295 1.534 ( 0.000 4.326 0.000) 4.326 1.576 ( 0.000 1.872 0.000) 1.872 1.753 ( 0.000 -8.350 0.000) 8.350 1.784 ( 0.000 -2.442 0.000) 2.442 1.836 ( 0.000 6.670 0.000) 6.670 1.933 ( 0.000 -8.190 0.000) 8.190 2.053 ( 0.000 -6.775 0.000) 6.775 2.142 ( 0.000 -6.006 0.000) 6.006 2.238 ( 0.000 4.826 0.000) 4.826 2.291 ( 0.000 5.565 0.000) 5.565 2.324 ( 0.000 0.493 0.000) 0.493 2.328 ( 0.000 -0.091 0.000) 0.091 2.385 ( 0.000 -2.424 0.000) 2.424 2.405 ( 0.000 1.606 0.000) 1.606 2.611 ( 0.000 0.276 0.000) 0.276 2.626 ( 0.000 -5.312 0.000) 5.312 2.657 ( 0.000 0.657 0.000) 0.657 2.657 ( 0.000 0.201 0.000) 0.201 2.880 ( 0.000 -8.635 0.000) 8.635 2.883 ( 0.000 -3.502 0.000) 3.502 3.750 ( 0.000 6.349 0.000) 6.349 3.981 ( 0.000 -4.652 0.000) 4.652 4.489 ( 0.000 1.628 0.000) 1.628 4.573 ( 0.000 -2.052 0.000) 2.052 4.656 ( 0.000 2.130 0.000) 2.130 4.723 ( 0.000 -0.800 0.000) 0.800 5.453 ( 0.000 5.451 0.000) 5.451 5.595 ( 0.000 -0.459 0.000) 0.459 5.601 ( 0.000 -0.684 0.000) 0.684 5.707 ( 0.000 -6.881 0.000) 6.881 6.727 ( 0.000 8.638 0.000) 8.638 7.047 ( 0.000 -7.035 0.000) 7.035 8.563 ( 0.000 3.253 0.000) 3.253 8.673 ( 0.000 -1.957 0.000) 1.957 9.636 ( 0.000 0.519 0.000) 0.519 9.653 ( 0.000 -0.420 0.000) 0.420 9.728 ( 0.000 0.182 0.000) 0.182 9.743 ( 0.000 -0.589 0.000) 0.589 10.265 ( 0.000 4.259 0.000) 4.259 10.427 ( 0.000 -3.632 0.000) 3.632 10.754 ( 0.000 1.123 0.000) 1.123 10.769 ( 0.000 -0.078 0.000) 0.078 10.998 ( 0.000 0.296 0.000) 0.296 11.052 ( 0.000 -1.933 0.000) 1.933 12.844 ( 0.000 -0.120 0.000) 0.120 12.887 ( 0.000 -2.331 0.000) 2.331 13.102 ( 0.000 3.083 0.000) 3.083 13.188 ( 0.000 1.318 0.000) 1.318 13.203 ( 0.000 -1.755 0.000) 1.755 13.242 ( 0.000 -1.299 0.000) 1.299 13.595 ( 0.000 6.461 0.000) 6.461 13.652 ( 0.000 0.689 0.000) 0.689 13.690 ( 0.000 -1.292 0.000) 1.292 13.833 ( 0.000 -5.167 0.000) 5.167 13.835 ( 0.000 2.225 0.000) 2.225 13.911 ( 0.000 -1.576 0.000) 1.576 ======================= Grid point 15 (10/64) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 4.669 3.271 0.000) 5.701 0.577 ( 4.411 4.667 0.000) 6.422 0.760 ( -6.836 6.400 0.000) 9.364 0.791 ( 0.769 6.781 0.000) 6.824 0.902 ( 5.358 1.800 0.000) 5.653 0.975 ( 2.662 -2.759 0.000) 3.834 0.980 ( -0.195 0.659 0.000) 0.687 0.983 ( 3.831 1.461 0.000) 4.100 1.105 ( 3.505 0.572 0.000) 3.552 1.155 ( 1.851 -0.550 0.000) 1.931 1.237 ( -0.199 0.445 0.000) 0.487 1.260 ( 3.227 6.968 0.000) 7.679 1.309 ( -6.383 -3.649 0.000) 7.352 1.435 ( 3.906 8.452 0.000) 9.311 1.448 ( 0.873 0.213 0.000) 0.898 1.549 ( 3.313 3.349 0.000) 4.711 1.551 ( 1.861 0.792 0.000) 2.022 1.625 ( 4.570 1.349 0.000) 4.765 1.711 ( -3.143 -7.535 0.000) 8.164 1.815 ( 1.512 -3.430 0.000) 3.749 1.847 ( 0.641 5.411 0.000) 5.449 1.915 ( -1.225 -4.528 0.000) 4.691 2.038 ( -1.114 -3.333 0.000) 3.514 2.110 ( -2.979 -5.189 0.000) 5.983 2.215 ( -3.022 3.808 0.000) 4.862 2.279 ( -2.532 -0.986 0.000) 2.717 2.285 ( 2.510 1.333 0.000) 2.842 2.392 ( 0.210 -1.316 0.000) 1.333 2.411 ( 3.207 2.971 0.000) 4.372 2.489 ( 5.756 2.090 0.000) 6.124 2.583 ( -3.209 0.804 0.000) 3.308 2.593 ( -5.143 0.031 0.000) 5.143 2.665 ( 1.930 -1.965 0.000) 2.754 2.676 ( 5.142 -6.443 0.000) 8.243 2.862 ( -1.651 -4.032 0.000) 4.357 2.881 ( -0.102 -0.622 0.000) 0.630 3.763 ( 1.124 4.693 0.000) 4.826 3.956 ( -2.300 -4.414 0.000) 4.977 4.482 ( -0.593 0.207 0.000) 0.628 4.522 ( -3.198 -1.269 0.000) 3.441 4.709 ( 3.574 2.618 0.000) 4.430 4.741 ( 1.590 0.895 0.000) 1.825 5.467 ( 1.268 4.190 0.000) 4.378 5.582 ( -1.225 -2.370 0.000) 2.668 5.623 ( 1.894 -0.837 0.000) 2.070 5.712 ( 0.480 -4.433 0.000) 4.459 6.725 ( 0.002 7.673 0.000) 7.673 6.998 ( -4.285 -5.738 0.000) 7.161 8.599 ( 3.169 2.434 0.000) 3.996 8.691 ( 1.556 -1.926 0.000) 2.476 9.634 ( -0.099 0.445 0.000) 0.456 9.657 ( 0.374 -0.803 0.000) 0.885 9.722 ( -0.516 0.402 0.000) 0.655 9.741 ( -0.198 -0.713 0.000) 0.739 10.241 ( -1.941 3.950 0.000) 4.401 10.374 ( -4.461 -2.272 0.000) 5.006 10.780 ( 1.994 -0.223 0.000) 2.007 10.791 ( 1.840 -0.496 0.000) 1.905 11.017 ( 1.532 0.591 0.000) 1.642 11.056 ( 0.304 -1.237 0.000) 1.274 12.865 ( 1.854 -0.064 0.000) 1.855 12.902 ( 1.344 -1.811 0.000) 2.255 13.103 ( 0.032 2.573 0.000) 2.573 13.173 ( -1.224 0.662 0.000) 1.391 13.193 ( -0.972 -1.192 0.000) 1.538 13.226 ( -1.398 -1.270 0.000) 1.888 13.605 ( 0.945 5.452 0.000) 5.534 13.653 ( 0.056 0.628 0.000) 0.630 13.689 ( -0.119 -1.154 0.000) 1.160 13.811 ( -2.036 -4.497 0.000) 4.937 13.831 ( -0.289 2.053 0.000) 2.073 13.900 ( -0.974 -1.397 0.000) 1.703 ======================= Grid point 16 (11/64) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 1.674 1.772 0.000) 2.438 0.644 ( 4.051 1.745 0.000) 4.411 0.669 ( -2.996 -2.440 0.000) 3.864 0.844 ( 2.222 3.030 0.000) 3.758 0.958 ( -0.885 -0.210 0.000) 0.909 1.009 ( 2.976 0.728 0.000) 3.063 1.050 ( 1.861 -1.877 0.000) 2.643 1.071 ( 4.153 0.239 0.000) 4.159 1.131 ( -6.255 -2.243 0.000) 6.645 1.187 ( -2.221 2.287 0.000) 3.188 1.200 ( 3.807 -1.931 0.000) 4.268 1.228 ( 2.550 -2.359 0.000) 3.474 1.342 ( 3.982 1.824 0.000) 4.380 1.475 ( 2.050 4.086 0.000) 4.571 1.478 ( 1.902 -2.521 0.000) 3.158 1.562 ( -1.876 -0.140 0.000) 1.882 1.660 ( 5.118 1.161 0.000) 5.248 1.661 ( -0.185 -1.963 0.000) 1.971 1.723 ( 2.643 0.554 0.000) 2.700 1.794 ( -3.077 -3.781 0.000) 4.875 1.862 ( 1.219 0.695 0.000) 1.404 1.914 ( 0.581 -3.348 0.000) 3.398 1.998 ( -2.715 -4.960 0.000) 5.655 2.029 ( -4.297 -3.417 0.000) 5.490 2.199 ( 1.315 4.168 0.000) 4.370 2.237 ( -1.316 -0.799 0.000) 1.539 2.316 ( 1.067 2.354 0.000) 2.585 2.392 ( -0.685 -0.703 0.000) 0.982 2.441 ( 1.172 4.355 0.000) 4.510 2.495 ( -3.366 0.105 0.000) 3.368 2.504 ( -3.519 -0.093 0.000) 3.520 2.580 ( 1.071 2.479 0.000) 2.701 2.716 ( 1.987 -1.567 0.000) 2.531 2.784 ( 2.643 -2.295 0.000) 3.500 2.850 ( 2.177 4.063 0.000) 4.610 2.892 ( 1.727 1.458 0.000) 2.260 3.791 ( 1.500 1.495 0.000) 2.118 3.895 ( -3.256 -3.460 0.000) 4.751 4.466 ( -0.927 -1.585 0.000) 1.836 4.468 ( -1.735 -1.478 0.000) 2.279 4.778 ( 2.664 3.636 0.000) 4.508 4.781 ( 1.950 2.863 0.000) 3.464 5.498 ( 1.510 2.609 0.000) 3.014 5.552 ( -1.460 -2.442 0.000) 2.845 5.668 ( 2.214 -2.152 0.000) 3.088 5.720 ( 0.043 -2.922 0.000) 2.922 6.737 ( 1.424 4.997 0.000) 5.196 6.890 ( -5.448 -2.539 0.000) 6.010 8.675 ( 3.543 0.713 0.000) 3.614 8.724 ( 1.255 -1.633 0.000) 2.059 9.637 ( 0.413 0.108 0.000) 0.427 9.662 ( -0.111 -1.258 0.000) 1.263 9.713 ( -0.104 0.380 0.000) 0.394 9.733 ( -0.563 -0.823 0.000) 0.997 10.202 ( -1.318 3.039 0.000) 3.313 10.273 ( -4.602 -0.181 0.000) 4.605 10.821 ( 1.726 -1.182 0.000) 2.092 10.830 ( 1.531 -1.158 0.000) 1.920 11.048 ( 1.177 0.954 0.000) 1.515 11.062 ( 0.202 0.093 0.000) 0.223 12.909 ( 2.075 0.498 0.000) 2.134 12.932 ( 1.148 -0.338 0.000) 1.197 13.105 ( 0.298 1.220 0.000) 1.256 13.148 ( -0.997 -0.769 0.000) 1.259 13.166 ( -1.307 -0.286 0.000) 1.338 13.192 ( -1.724 -1.174 0.000) 2.086 13.634 ( 1.794 3.087 0.000) 3.571 13.656 ( 0.312 0.455 0.000) 0.551 13.685 ( -0.235 -0.884 0.000) 0.915 13.756 ( -3.019 -2.820 0.000) 4.131 13.829 ( 0.212 1.458 0.000) 1.474 13.873 ( -1.510 -0.681 0.000) 1.657 ======================= Grid point 17 (12/64) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -3.731 -0.915 0.000) 3.842 0.595 ( 3.731 -0.915 0.000) 3.842 0.788 ( -8.004 -6.869 0.000) 10.548 0.788 ( 8.004 -6.869 0.000) 10.548 0.953 ( -1.271 -1.605 0.000) 2.047 0.953 ( 1.271 -1.605 0.000) 2.047 1.114 ( -0.191 3.253 0.000) 3.259 1.114 ( 0.191 3.253 0.000) 3.259 1.117 ( -3.775 3.875 0.000) 5.410 1.117 ( 3.775 3.875 0.000) 5.410 1.253 ( -0.681 -2.311 0.000) 2.409 1.253 ( 0.681 -2.311 0.000) 2.409 1.446 ( -5.214 -3.426 0.000) 6.239 1.446 ( 5.214 -3.426 0.000) 6.239 1.526 ( -1.640 1.391 0.000) 2.150 1.526 ( 1.640 1.391 0.000) 2.150 1.703 ( -2.946 1.986 0.000) 3.553 1.703 ( 2.946 1.986 0.000) 3.553 1.735 ( -2.120 -1.936 0.000) 2.871 1.735 ( 2.120 -1.936 0.000) 2.871 1.903 ( -2.045 -6.882 0.000) 7.179 1.903 ( 2.045 -6.882 0.000) 7.179 1.963 ( -0.675 -1.766 0.000) 1.890 1.963 ( 0.675 -1.766 0.000) 1.890 2.223 ( -0.487 -0.266 0.000) 0.555 2.223 ( 0.487 -0.266 0.000) 0.555 2.356 ( -2.413 1.346 0.000) 2.763 2.356 ( 2.413 1.346 0.000) 2.763 2.462 ( -0.277 -0.354 0.000) 0.449 2.462 ( 0.277 -0.354 0.000) 0.449 2.511 ( -5.228 4.751 0.000) 7.064 2.511 ( 5.228 4.751 0.000) 7.064 2.771 ( -2.661 4.158 0.000) 4.937 2.771 ( 2.661 4.158 0.000) 4.937 2.911 ( -1.451 1.381 0.000) 2.003 2.911 ( 1.451 1.381 0.000) 2.003 3.832 ( -2.557 -1.494 0.000) 2.962 3.832 ( 2.557 -1.494 0.000) 2.962 4.452 ( -0.123 -1.980 0.000) 1.984 4.452 ( 0.123 -1.980 0.000) 1.984 4.806 ( -0.086 3.612 0.000) 3.613 4.806 ( 0.086 3.612 0.000) 3.613 5.525 ( -1.166 0.394 0.000) 1.231 5.525 ( 1.166 0.394 0.000) 1.231 5.707 ( -1.330 -3.079 0.000) 3.354 5.707 ( 1.330 -3.079 0.000) 3.354 6.791 ( -3.784 1.360 0.000) 4.021 6.791 ( 3.784 1.360 0.000) 4.021 8.728 ( -1.189 -0.804 0.000) 1.435 8.728 ( 1.189 -0.804 0.000) 1.435 9.651 ( -0.806 -0.570 0.000) 0.987 9.651 ( 0.806 -0.570 0.000) 0.987 9.720 ( -0.623 -0.472 0.000) 0.782 9.720 ( 0.623 -0.472 0.000) 0.782 10.204 ( -1.698 1.639 0.000) 2.360 10.204 ( 1.698 1.639 0.000) 2.360 10.844 ( -0.309 -1.367 0.000) 1.402 10.844 ( 0.309 -1.367 0.000) 1.402 11.062 ( -0.249 0.886 0.000) 0.921 11.062 ( 0.249 0.886 0.000) 0.921 12.939 ( -0.568 0.859 0.000) 1.030 12.939 ( 0.568 0.859 0.000) 1.030 13.122 ( -1.305 -0.439 0.000) 1.377 13.122 ( 1.305 -0.439 0.000) 1.377 13.162 ( -0.918 -0.774 0.000) 1.201 13.162 ( 0.918 -0.774 0.000) 1.201 13.662 ( -0.111 0.685 0.000) 0.694 13.662 ( 0.111 0.685 0.000) 0.694 13.697 ( -2.181 -0.909 0.000) 2.363 13.697 ( 2.181 -0.909 0.000) 2.363 13.844 ( -1.161 0.425 0.000) 1.237 13.844 ( 1.161 0.425 0.000) 1.237 ======================= Grid point 21 (13/64) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 0.000 -3.030 0.000) 3.030 0.490 ( 0.000 3.030 0.000) 3.030 0.874 ( 0.000 -1.349 0.000) 1.349 0.874 ( 0.000 1.349 0.000) 1.349 0.915 ( 0.000 -5.538 0.000) 5.538 0.915 ( 0.000 5.538 0.000) 5.538 0.959 ( 0.000 -0.065 0.000) 0.065 0.959 ( 0.000 0.065 0.000) 0.065 1.145 ( 0.000 -1.084 0.000) 1.084 1.145 ( 0.000 1.084 0.000) 1.084 1.321 ( 0.000 -4.045 0.000) 4.045 1.321 ( 0.000 4.045 0.000) 4.045 1.418 ( 0.000 -11.994 0.000) 11.994 1.418 ( 0.000 11.994 0.000) 11.994 1.488 ( 0.000 -1.847 0.000) 1.847 1.488 ( 0.000 1.847 0.000) 1.847 1.611 ( 0.000 -4.952 0.000) 4.952 1.611 ( 0.000 4.952 0.000) 4.952 1.653 ( 0.000 -8.409 0.000) 8.409 1.653 ( 0.000 8.409 0.000) 8.409 1.884 ( 0.000 -2.041 0.000) 2.041 1.884 ( 0.000 2.041 0.000) 2.041 2.024 ( 0.000 -5.391 0.000) 5.391 2.024 ( 0.000 5.391 0.000) 5.391 2.296 ( 0.000 -2.409 0.000) 2.409 2.296 ( 0.000 2.409 0.000) 2.409 2.347 ( 0.000 -1.701 0.000) 1.701 2.347 ( 0.000 1.701 0.000) 1.701 2.435 ( 0.000 -4.175 0.000) 4.175 2.435 ( 0.000 4.175 0.000) 4.175 2.548 ( 0.000 -0.682 0.000) 0.682 2.548 ( 0.000 0.682 0.000) 0.682 2.661 ( 0.000 -0.102 0.000) 0.102 2.661 ( 0.000 0.102 0.000) 0.102 2.824 ( 0.000 -1.926 0.000) 1.926 2.824 ( 0.000 1.926 0.000) 1.926 3.874 ( 0.000 -6.448 0.000) 6.448 3.874 ( 0.000 6.448 0.000) 6.448 4.529 ( 0.000 -2.438 0.000) 2.438 4.529 ( 0.000 2.438 0.000) 2.438 4.696 ( 0.000 -1.949 0.000) 1.949 4.696 ( 0.000 1.949 0.000) 1.949 5.573 ( 0.000 -7.034 0.000) 7.034 5.573 ( 0.000 7.034 0.000) 7.034 5.592 ( 0.000 -0.158 0.000) 0.158 5.592 ( 0.000 0.158 0.000) 0.158 6.895 ( 0.000 -8.790 0.000) 8.790 6.895 ( 0.000 8.790 0.000) 8.790 8.625 ( 0.000 -3.052 0.000) 3.052 8.625 ( 0.000 3.052 0.000) 3.052 9.645 ( 0.000 -0.413 0.000) 0.413 9.645 ( 0.000 0.413 0.000) 0.413 9.733 ( 0.000 -0.391 0.000) 0.391 9.733 ( 0.000 0.391 0.000) 0.391 10.349 ( 0.000 -4.493 0.000) 4.493 10.349 ( 0.000 4.493 0.000) 4.493 10.767 ( 0.000 -0.291 0.000) 0.291 10.767 ( 0.000 0.291 0.000) 0.291 11.017 ( 0.000 -1.623 0.000) 1.623 11.017 ( 0.000 1.623 0.000) 1.623 12.853 ( 0.000 -1.155 0.000) 1.155 12.853 ( 0.000 1.155 0.000) 1.155 13.159 ( 0.000 -2.766 0.000) 2.766 13.159 ( 0.000 2.766 0.000) 2.766 13.215 ( 0.000 -1.511 0.000) 1.511 13.215 ( 0.000 1.511 0.000) 1.511 13.668 ( 0.000 -0.996 0.000) 0.996 13.668 ( 0.000 0.996 0.000) 0.996 13.721 ( 0.000 -6.567 0.000) 6.567 13.721 ( 0.000 6.567 0.000) 6.567 13.876 ( 0.000 -2.046 0.000) 2.046 13.876 ( 0.000 2.046 0.000) 2.046 ======================= Grid point 23 (14/64) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 3.786 -3.533 0.000) 5.178 0.553 ( 3.786 3.533 0.000) 5.178 0.899 ( -1.096 -2.820 0.000) 3.026 0.899 ( -1.096 2.820 0.000) 3.026 0.919 ( 3.316 -2.108 0.000) 3.929 0.919 ( 3.316 2.108 0.000) 3.929 0.970 ( 0.701 -0.107 0.000) 0.709 0.970 ( 0.701 0.107 0.000) 0.709 1.147 ( -0.887 -1.335 0.000) 1.602 1.147 ( -0.887 1.335 0.000) 1.602 1.240 ( -3.864 -0.401 0.000) 3.885 1.240 ( -3.864 0.401 0.000) 3.885 1.381 ( 0.035 -6.023 0.000) 6.023 1.381 ( 0.035 6.023 0.000) 6.023 1.575 ( 1.622 -0.353 0.000) 1.660 1.575 ( 1.622 0.353 0.000) 1.660 1.593 ( 0.623 -5.469 0.000) 5.504 1.593 ( 0.623 5.469 0.000) 5.504 1.694 ( 3.114 -6.047 0.000) 6.802 1.694 ( 3.114 6.047 0.000) 6.802 1.898 ( 0.311 -0.613 0.000) 0.687 1.898 ( 0.311 0.613 0.000) 0.687 2.009 ( -1.401 -4.091 0.000) 4.324 2.009 ( -1.401 4.091 0.000) 4.324 2.256 ( -2.251 -1.143 0.000) 2.525 2.256 ( -2.251 1.143 0.000) 2.525 2.357 ( 0.955 -3.054 0.000) 3.200 2.357 ( 0.955 3.054 0.000) 3.200 2.527 ( 4.022 -7.372 0.000) 8.398 2.527 ( 4.022 7.372 0.000) 8.398 2.563 ( 4.001 -4.486 0.000) 6.011 2.563 ( 4.001 4.486 0.000) 6.011 2.601 ( -4.468 -0.457 0.000) 4.491 2.601 ( -4.468 0.457 0.000) 4.491 2.853 ( 2.122 -1.706 0.000) 2.723 2.853 ( 2.122 1.706 0.000) 2.723 3.861 ( -1.137 -5.311 0.000) 5.431 3.861 ( -1.137 5.311 0.000) 5.431 4.497 ( -2.316 -0.381 0.000) 2.347 4.497 ( -2.316 0.381 0.000) 2.347 4.743 ( 3.540 -0.784 0.000) 3.626 4.743 ( 3.540 0.784 0.000) 3.626 5.535 ( -1.407 -0.855 0.000) 1.647 5.535 ( -1.407 0.855 0.000) 1.647 5.638 ( 2.170 -0.625 0.000) 2.258 5.638 ( 2.170 0.625 0.000) 2.258 6.871 ( -2.008 -7.508 0.000) 7.772 6.871 ( -2.008 7.508 0.000) 7.772 8.648 ( 2.026 -1.690 0.000) 2.638 8.648 ( 2.026 1.690 0.000) 2.638 9.644 ( -0.077 -0.028 0.000) 0.082 9.644 ( -0.077 0.028 0.000) 0.082 9.730 ( -0.330 -0.018 0.000) 0.331 9.730 ( -0.330 0.018 0.000) 0.331 10.316 ( -2.836 -2.863 0.000) 4.030 10.316 ( -2.836 2.863 0.000) 4.030 10.782 ( 1.346 -0.085 0.000) 1.349 10.782 ( 1.346 0.085 0.000) 1.349 11.033 ( 1.333 -0.541 0.000) 1.439 11.033 ( 1.333 0.541 0.000) 1.439 12.874 ( 1.902 -1.018 0.000) 2.157 12.874 ( 1.902 1.018 0.000) 2.157 13.151 ( -0.796 -2.117 0.000) 2.262 13.151 ( -0.796 2.117 0.000) 2.262 13.201 ( -1.249 -0.886 0.000) 1.532 13.201 ( -1.249 0.886 0.000) 1.532 13.666 ( -0.122 -0.240 0.000) 0.269 13.666 ( -0.122 0.240 0.000) 0.269 13.715 ( -0.583 -4.652 0.000) 4.689 13.715 ( -0.583 4.652 0.000) 4.689 13.869 ( -0.618 -1.610 0.000) 1.725 13.869 ( -0.618 1.610 0.000) 1.725 ======================= Grid point 25 (15/64) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.033 -3.247 0.000) 3.247 0.589 ( 0.033 3.247 0.000) 3.247 0.797 ( -7.438 -9.166 0.000) 11.804 0.797 ( -7.438 9.166 0.000) 11.804 0.946 ( 0.180 -0.006 0.000) 0.180 0.946 ( 0.180 0.006 0.000) 0.180 1.062 ( 5.940 -0.345 0.000) 5.950 1.062 ( 5.940 0.345 0.000) 5.950 1.154 ( 2.667 -0.869 0.000) 2.805 1.154 ( 2.667 0.869 0.000) 2.805 1.217 ( -0.368 -0.012 0.000) 0.368 1.217 ( -0.368 0.012 0.000) 0.368 1.401 ( 1.064 -3.954 0.000) 4.095 1.401 ( 1.064 3.954 0.000) 4.095 1.542 ( -1.126 -1.212 0.000) 1.655 1.542 ( -1.126 1.212 0.000) 1.655 1.666 ( 3.838 -0.332 0.000) 3.852 1.666 ( 3.838 0.332 0.000) 3.852 1.735 ( 0.251 -0.906 0.000) 0.940 1.735 ( 0.251 0.906 0.000) 0.940 1.870 ( -2.883 -0.264 0.000) 2.896 1.870 ( -2.883 0.264 0.000) 2.896 1.972 ( -1.824 -1.977 0.000) 2.690 1.972 ( -1.824 1.977 0.000) 2.690 2.224 ( -0.747 -0.230 0.000) 0.781 2.224 ( -0.747 0.230 0.000) 0.781 2.372 ( 0.190 -1.823 0.000) 1.833 2.372 ( 0.190 1.823 0.000) 1.833 2.496 ( -3.443 -0.386 0.000) 3.464 2.496 ( -3.443 0.386 0.000) 3.464 2.555 ( 0.117 -5.043 0.000) 5.044 2.555 ( 0.117 5.043 0.000) 5.044 2.725 ( 7.310 -2.493 0.000) 7.723 2.725 ( 7.310 2.493 0.000) 7.723 2.900 ( 2.293 -0.915 0.000) 2.469 2.900 ( 2.293 0.915 0.000) 2.469 3.833 ( -1.336 -2.867 0.000) 3.163 3.833 ( -1.336 2.867 0.000) 3.163 4.453 ( -1.726 -0.006 0.000) 1.726 4.453 ( -1.726 0.006 0.000) 1.726 4.812 ( 2.629 -0.062 0.000) 2.629 4.812 ( 2.629 0.062 0.000) 2.629 5.526 ( 0.417 -0.056 0.000) 0.421 5.526 ( 0.417 0.056 0.000) 0.421 5.667 ( 0.545 -0.456 0.000) 0.710 5.667 ( 0.545 0.456 0.000) 0.710 6.826 ( -1.887 -4.184 0.000) 4.590 6.826 ( -1.887 4.184 0.000) 4.590 8.695 ( 2.083 -0.575 0.000) 2.161 8.695 ( 2.083 0.575 0.000) 2.161 9.643 ( 0.044 -0.031 0.000) 0.054 9.643 ( 0.044 0.031 0.000) 0.054 9.721 ( -0.437 -0.016 0.000) 0.437 9.721 ( -0.437 0.016 0.000) 0.437 10.252 ( -2.754 -1.110 0.000) 2.969 10.252 ( -2.754 1.110 0.000) 2.969 10.814 ( 1.403 -0.089 0.000) 1.405 10.814 ( 1.403 0.089 0.000) 1.405 11.060 ( 1.022 -0.065 0.000) 1.024 11.060 ( 1.022 0.065 0.000) 1.024 12.921 ( 2.227 -0.677 0.000) 2.328 12.921 ( 2.227 0.677 0.000) 2.328 13.129 ( -1.075 -0.897 0.000) 1.400 13.129 ( -1.075 0.897 0.000) 1.400 13.171 ( -1.351 -0.361 0.000) 1.399 13.171 ( -1.351 0.361 0.000) 1.399 13.667 ( 0.208 -0.082 0.000) 0.223 13.667 ( 0.208 0.082 0.000) 0.223 13.698 ( -0.917 -1.669 0.000) 1.904 13.698 ( -0.917 1.669 0.000) 1.904 13.855 ( -0.608 -0.871 0.000) 1.062 13.855 ( -0.608 0.871 0.000) 1.062 ======================= Grid point 27 (16/64) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.000 0.000 0.000) 0.000 0.585 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 -0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 -0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.172 ( -0.000 0.000 0.000) 0.000 1.172 ( -0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.404 ( -0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.714 ( -0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.841 ( 0.000 0.000 0.000) 0.000 4.841 ( 0.000 0.000 0.000) 0.000 5.535 ( 0.000 0.000 0.000) 0.000 5.535 ( 0.000 0.000 0.000) 0.000 5.670 ( 0.000 0.000 0.000) 0.000 5.670 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 8.719 ( 0.000 0.000 0.000) 0.000 8.719 ( 0.000 0.000 0.000) 0.000 9.644 ( 0.000 0.000 0.000) 0.000 9.644 ( 0.000 0.000 0.000) 0.000 9.716 ( 0.000 0.000 0.000) 0.000 9.716 ( 0.000 0.000 0.000) 0.000 10.220 ( 0.000 0.000 0.000) 0.000 10.220 ( 0.000 0.000 0.000) 0.000 10.830 ( 0.000 0.000 0.000) 0.000 10.830 ( 0.000 0.000 0.000) 0.000 11.071 ( 0.000 0.000 0.000) 0.000 11.071 ( 0.000 0.000 0.000) 0.000 12.949 ( 0.000 0.000 0.000) 0.000 12.949 ( 0.000 0.000 0.000) 0.000 13.116 ( 0.000 0.000 0.000) 0.000 13.116 ( 0.000 0.000 0.000) 0.000 13.155 ( 0.000 0.000 0.000) 0.000 13.155 ( 0.000 0.000 0.000) 0.000 13.673 ( 0.000 0.000 0.000) 0.000 13.673 ( 0.000 0.000 0.000) 0.000 13.683 ( -0.000 -0.000 0.000) 0.000 13.683 ( -0.000 0.000 0.000) 0.000 13.848 ( 0.000 0.000 0.000) 0.000 13.848 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (17/64) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( 0.000 0.000 13.206) 13.206 0.436 ( 0.000 0.000 16.086) 16.086 0.658 ( 0.000 0.000 21.527) 21.527 0.697 ( 0.000 0.000 1.787) 1.787 0.890 ( 0.000 0.000 0.132) 0.132 0.891 ( 0.000 0.000 4.860) 4.860 0.975 ( 0.000 0.000 3.931) 3.931 0.993 ( 0.000 0.000 3.745) 3.745 1.031 ( 0.000 0.000 1.464) 1.464 1.105 ( 0.000 0.000 -1.441) 1.441 1.238 ( 0.000 0.000 1.327) 1.327 1.255 ( 0.000 0.000 -3.313) 3.313 1.365 ( 0.000 0.000 -3.584) 3.584 1.380 ( 0.000 0.000 6.201) 6.201 1.401 ( 0.000 0.000 1.756) 1.756 1.404 ( 0.000 0.000 10.580) 10.580 1.540 ( 0.000 0.000 0.648) 0.648 1.559 ( 0.000 0.000 -0.433) 0.433 1.620 ( 0.000 0.000 -1.726) 1.726 1.799 ( 0.000 0.000 -0.358) 0.358 1.872 ( 0.000 0.000 -4.031) 4.031 2.120 ( 0.000 0.000 2.421) 2.421 2.156 ( 0.000 0.000 1.645) 1.645 2.215 ( 0.000 0.000 -1.556) 1.556 2.227 ( 0.000 0.000 3.023) 3.023 2.238 ( 0.000 0.000 -1.650) 1.650 2.256 ( 0.000 0.000 -0.139) 0.139 2.382 ( 0.000 0.000 0.182) 0.182 2.434 ( 0.000 0.000 -2.043) 2.043 2.527 ( 0.000 0.000 0.572) 0.572 2.541 ( 0.000 0.000 1.785) 1.785 2.568 ( 0.000 0.000 0.413) 0.413 2.594 ( 0.000 0.000 -0.250) 0.250 2.651 ( 0.000 0.000 -0.291) 0.291 2.890 ( 0.000 0.000 -6.890) 6.890 2.938 ( 0.000 0.000 -12.933) 12.933 3.851 ( 0.000 0.000 17.361) 17.361 4.124 ( 0.000 0.000 1.857) 1.857 4.496 ( 0.000 0.000 1.887) 1.887 4.507 ( 0.000 0.000 -3.255) 3.255 4.631 ( 0.000 0.000 1.782) 1.782 4.691 ( 0.000 0.000 -2.746) 2.746 5.267 ( 0.000 0.000 -6.543) 6.543 5.450 ( 0.000 0.000 -13.033) 13.033 5.726 ( 0.000 0.000 9.509) 9.509 5.925 ( 0.000 0.000 5.880) 5.880 6.478 ( 0.000 0.000 -4.269) 4.269 7.065 ( 0.000 0.000 -11.185) 11.185 8.599 ( 0.000 0.000 5.706) 5.706 8.754 ( 0.000 0.000 4.458) 4.458 9.458 ( 0.000 0.000 -9.848) 9.848 9.502 ( 0.000 0.000 -9.619) 9.619 9.863 ( 0.000 0.000 8.613) 8.613 9.902 ( 0.000 0.000 7.674) 7.674 10.174 ( 0.000 0.000 0.247) 0.247 10.464 ( 0.000 0.000 -3.320) 3.320 10.768 ( 0.000 0.000 4.366) 4.366 10.831 ( 0.000 0.000 2.853) 2.853 11.012 ( 0.000 0.000 0.450) 0.450 11.085 ( 0.000 0.000 -0.949) 0.949 12.870 ( 0.000 0.000 0.643) 0.643 13.010 ( 0.000 0.000 -1.301) 1.301 13.020 ( 0.000 0.000 1.104) 1.104 13.179 ( 0.000 0.000 1.861) 1.861 13.208 ( 0.000 0.000 -1.322) 1.322 13.275 ( 0.000 0.000 0.562) 0.562 13.424 ( 0.000 0.000 -2.183) 2.183 13.666 ( 0.000 0.000 2.507) 2.507 13.672 ( 0.000 0.000 -5.850) 5.850 13.767 ( 0.000 0.000 0.277) 0.277 13.925 ( 0.000 0.000 -1.596) 1.596 13.928 ( 0.000 0.000 -1.158) 1.158 ======================= Grid point 50 (18/64) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 6.835 0.000 9.822) 11.966 0.468 ( 11.933 0.000 6.127) 13.414 0.655 ( -2.035 0.000 5.019) 5.416 0.862 ( -1.387 0.000 -0.295) 1.418 0.885 ( 5.279 0.000 7.192) 8.921 0.890 ( 7.920 0.000 4.990) 9.361 0.947 ( 2.684 0.000 3.226) 4.197 1.033 ( 1.403 0.000 1.699) 2.204 1.044 ( 1.111 0.000 0.703) 1.315 1.169 ( 4.333 0.000 -1.796) 4.690 1.206 ( -1.744 0.000 1.810) 2.513 1.261 ( -1.529 0.000 1.878) 2.422 1.262 ( 0.552 0.000 -2.111) 2.182 1.370 ( 0.406 0.000 -3.840) 3.861 1.382 ( -1.370 0.000 1.113) 1.765 1.550 ( 0.492 0.000 0.148) 0.514 1.611 ( 4.296 0.000 0.713) 4.355 1.646 ( 2.663 0.000 -2.289) 3.512 1.686 ( 12.404 0.000 13.828) 18.576 1.833 ( -3.396 0.000 -3.807) 5.101 1.834 ( 3.005 0.000 0.052) 3.006 1.968 ( 1.020 0.000 7.864) 7.930 2.088 ( -5.833 0.000 1.800) 6.105 2.194 ( -3.618 0.000 0.449) 3.646 2.226 ( 1.220 0.000 -0.981) 1.566 2.228 ( -2.383 0.000 -3.065) 3.882 2.328 ( -4.268 0.000 -1.522) 4.531 2.455 ( 0.131 0.000 -3.781) 3.783 2.461 ( 2.724 0.000 -0.119) 2.727 2.517 ( 5.488 0.000 -2.602) 6.073 2.549 ( -1.574 0.000 0.829) 1.779 2.582 ( -1.198 0.000 0.964) 1.538 2.630 ( -9.419 0.000 -10.263) 13.930 2.636 ( -0.226 0.000 1.723) 1.738 2.765 ( 5.186 0.000 -5.811) 7.788 3.009 ( -0.378 0.000 -3.222) 3.245 3.859 ( 0.780 0.000 15.348) 15.368 4.091 ( -2.522 0.000 3.333) 4.180 4.502 ( -0.195 0.000 -3.535) 3.540 4.511 ( 1.572 0.000 1.019) 1.874 4.643 ( 0.788 0.000 2.327) 2.457 4.672 ( -1.821 0.000 -2.951) 3.468 5.291 ( 2.410 0.000 -6.067) 6.528 5.479 ( 2.051 0.000 -12.507) 12.674 5.748 ( 1.951 0.000 8.583) 8.802 5.914 ( -0.945 0.000 6.280) 6.350 6.496 ( 1.793 0.000 -4.431) 4.780 7.000 ( -5.890 0.000 -10.131) 11.719 8.612 ( 2.391 0.000 5.218) 5.740 8.780 ( 1.785 0.000 4.417) 4.764 9.445 ( -0.902 0.000 -9.665) 9.707 9.495 ( -0.850 0.000 -11.087) 11.120 9.873 ( 1.284 0.000 9.800) 9.884 9.927 ( 1.809 0.000 7.916) 8.120 10.158 ( -1.202 0.000 0.584) 1.337 10.405 ( -4.994 0.000 -0.701) 5.043 10.793 ( 2.396 0.000 1.508) 2.831 10.871 ( 2.547 0.000 3.059) 3.980 11.009 ( -0.278 0.000 0.232) 0.362 11.073 ( -1.035 0.000 -0.995) 1.436 12.882 ( 0.817 0.000 0.054) 0.819 12.988 ( -2.001 0.000 1.977) 2.813 13.023 ( 1.254 0.000 -1.424) 1.898 13.183 ( 0.368 0.000 2.001) 2.035 13.195 ( -1.185 0.000 -1.442) 1.866 13.263 ( -1.016 0.000 0.971) 1.405 13.449 ( 2.306 0.000 -2.515) 3.412 13.653 ( -0.936 0.000 -3.104) 3.242 13.683 ( 0.799 0.000 0.078) 0.802 13.773 ( 0.590 0.000 0.315) 0.669 13.902 ( -2.330 0.000 -0.615) 2.410 13.911 ( -1.325 0.000 -1.304) 1.859 ======================= Grid point 51 (19/64) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 1.624 0.000 3.923) 4.246 0.643 ( 10.030 0.000 -2.373) 10.307 0.749 ( 3.972 0.000 1.312) 4.183 0.828 ( 2.417 0.000 2.958) 3.820 0.877 ( -1.474 0.000 -0.751) 1.654 0.984 ( 0.654 0.000 1.934) 2.042 1.033 ( 1.944 0.000 2.465) 3.139 1.075 ( 1.962 0.000 -0.213) 1.973 1.140 ( -2.916 0.000 0.754) 3.012 1.217 ( 10.590 0.000 -2.326) 10.842 1.246 ( -3.036 0.000 -0.721) 3.120 1.276 ( 2.043 0.000 -2.422) 3.168 1.307 ( 8.210 0.000 -2.434) 8.564 1.385 ( 2.659 0.000 -0.206) 2.667 1.394 ( 3.353 0.000 -3.531) 4.869 1.547 ( -1.255 0.000 -0.678) 1.427 1.661 ( -0.629 0.000 -2.625) 2.699 1.715 ( 3.531 0.000 -2.392) 4.265 1.750 ( -2.950 0.000 -1.208) 3.187 1.829 ( 3.245 0.000 5.560) 6.437 1.888 ( -0.779 0.000 -1.132) 1.374 1.968 ( -2.135 0.000 1.788) 2.785 2.110 ( -4.113 0.000 1.677) 4.442 2.169 ( 7.798 0.000 4.818) 9.167 2.177 ( -1.758 0.000 -2.888) 3.381 2.241 ( -3.953 0.000 -2.237) 4.542 2.292 ( 6.034 0.000 4.612) 7.595 2.309 ( -9.957 0.000 -8.149) 12.866 2.399 ( -3.825 0.000 -1.367) 4.062 2.501 ( -2.008 0.000 0.380) 2.044 2.515 ( -0.228 0.000 1.859) 1.873 2.540 ( 0.690 0.000 1.563) 1.708 2.638 ( -0.681 0.000 3.777) 3.838 2.708 ( 8.399 0.000 -3.575) 9.129 2.847 ( -2.081 0.000 -1.181) 2.393 2.917 ( -5.639 0.000 3.842) 6.824 3.890 ( 2.267 0.000 10.745) 10.981 4.028 ( -3.481 0.000 4.468) 5.664 4.511 ( 1.276 0.000 -3.786) 3.995 4.560 ( 2.878 0.000 0.570) 2.934 4.619 ( -3.042 0.000 -3.284) 4.477 4.649 ( -0.499 0.000 2.597) 2.644 5.365 ( 4.406 0.000 -5.872) 7.342 5.502 ( -0.444 0.000 -10.545) 10.554 5.799 ( 2.684 0.000 6.844) 7.352 5.888 ( -1.467 0.000 6.556) 6.718 6.558 ( 4.335 0.000 -5.041) 6.648 6.844 ( -8.305 0.000 -8.058) 11.572 8.692 ( 4.629 0.000 2.755) 5.386 8.806 ( 0.252 0.000 3.679) 3.688 9.432 ( -0.140 0.000 -10.521) 10.522 9.469 ( -1.465 0.000 -12.208) 12.296 9.913 ( 2.248 0.000 10.789) 11.021 9.957 ( 0.759 0.000 9.230) 9.261 10.143 ( 0.264 0.000 1.665) 1.686 10.285 ( -5.871 0.000 2.132) 6.246 10.854 ( 2.992 0.000 0.284) 3.005 10.909 ( 0.852 0.000 1.970) 2.146 11.006 ( 0.128 0.000 -0.306) 0.332 11.046 ( -1.489 0.000 -1.025) 1.808 12.899 ( 0.864 0.000 -0.028) 0.865 12.950 ( -1.657 0.000 1.280) 2.093 13.060 ( 2.179 0.000 -1.668) 2.744 13.160 ( -2.154 0.000 -1.675) 2.729 13.195 ( 0.750 0.000 2.248) 2.370 13.238 ( -1.263 0.000 1.800) 2.199 13.512 ( 3.490 0.000 -3.539) 4.970 13.627 ( -1.638 0.000 -4.484) 4.774 13.708 ( 1.741 0.000 2.097) 2.725 13.793 ( 1.354 0.000 0.305) 1.388 13.837 ( -3.702 0.000 0.815) 3.791 13.874 ( -2.098 0.000 -0.627) 2.189 ======================= Grid point 52 (20/64) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -5.570 0.000 2.475) 6.095 0.666 ( 5.570 0.000 2.475) 6.095 0.807 ( -5.490 0.000 -2.864) 6.192 0.807 ( 5.490 0.000 -2.864) 6.192 0.960 ( -3.845 0.000 1.702) 4.205 0.960 ( 3.845 0.000 1.702) 4.205 1.078 ( -2.647 0.000 1.747) 3.172 1.078 ( 2.647 0.000 1.747) 3.172 1.148 ( -5.216 0.000 -0.521) 5.242 1.148 ( 5.216 0.000 -0.521) 5.242 1.299 ( -0.596 0.000 -3.053) 3.110 1.299 ( 0.596 0.000 -3.053) 3.110 1.457 ( -4.306 0.000 -6.221) 7.566 1.457 ( 4.306 0.000 -6.221) 7.566 1.477 ( -5.041 0.000 -0.257) 5.048 1.477 ( 5.041 0.000 -0.257) 5.048 1.682 ( -5.087 0.000 0.796) 5.149 1.682 ( 5.087 0.000 0.796) 5.149 1.796 ( -4.566 0.000 -2.611) 5.260 1.796 ( 4.566 0.000 -2.611) 5.260 1.956 ( -11.135 0.000 -7.147) 13.232 1.956 ( 11.135 0.000 -7.147) 13.232 2.025 ( -4.123 0.000 2.052) 4.606 2.025 ( 4.123 0.000 2.052) 4.606 2.176 ( -1.781 0.000 -2.114) 2.764 2.176 ( 1.781 0.000 -2.114) 2.764 2.319 ( -3.764 0.000 -1.026) 3.901 2.319 ( 3.764 0.000 -1.026) 3.901 2.484 ( -0.701 0.000 0.930) 1.165 2.484 ( 0.701 0.000 0.930) 1.165 2.599 ( -2.831 0.000 3.467) 4.476 2.599 ( 2.831 0.000 3.467) 4.476 2.612 ( -15.785 0.000 13.048) 20.479 2.612 ( 15.785 0.000 13.048) 20.479 2.851 ( -4.634 0.000 -3.206) 5.635 2.851 ( 4.634 0.000 -3.206) 5.635 3.952 ( -3.551 0.000 6.727) 7.607 3.952 ( 3.551 0.000 6.727) 7.607 4.555 ( -2.800 0.000 -3.606) 4.565 4.555 ( 2.800 0.000 -3.606) 4.565 4.618 ( -2.357 0.000 1.661) 2.883 4.618 ( 2.357 0.000 1.661) 2.883 5.455 ( -3.731 0.000 -7.552) 8.424 5.455 ( 3.731 0.000 -7.552) 8.424 5.851 ( -2.167 0.000 6.169) 6.539 5.851 ( 2.167 0.000 6.169) 6.539 6.679 ( -7.125 0.000 -6.256) 9.482 6.679 ( 7.125 0.000 -6.256) 9.482 8.778 ( -3.032 0.000 2.405) 3.870 8.778 ( 3.032 0.000 2.405) 3.870 9.441 ( -0.975 0.000 -11.780) 11.821 9.441 ( 0.975 0.000 -11.780) 11.821 9.952 ( -1.204 0.000 10.518) 10.586 9.952 ( 1.204 0.000 10.518) 10.586 10.183 ( -3.588 0.000 2.737) 4.513 10.183 ( 3.588 0.000 2.737) 4.513 10.903 ( -1.464 0.000 0.748) 1.644 10.903 ( 1.464 0.000 0.748) 1.644 11.018 ( -1.030 0.000 -0.819) 1.316 11.018 ( 1.030 0.000 -0.819) 1.316 12.920 ( -1.191 0.000 0.453) 1.274 12.920 ( 1.191 0.000 0.453) 1.274 13.110 ( -2.519 0.000 -1.788) 3.089 13.110 ( 2.519 0.000 -1.788) 3.089 13.214 ( -1.052 0.000 2.289) 2.519 13.214 ( 1.052 0.000 2.289) 2.519 13.581 ( -2.809 0.000 -4.553) 5.350 13.581 ( 2.809 0.000 -4.553) 5.350 13.761 ( -3.280 0.000 2.255) 3.980 13.761 ( 3.280 0.000 2.255) 3.980 13.829 ( -2.036 0.000 0.008) 2.036 13.829 ( 2.036 0.000 0.008) 2.036 ======================= Grid point 56 (21/64) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 10.655 10.801) 15.172 0.497 ( 0.000 4.925 10.130) 11.264 0.677 ( 0.000 3.252 9.702) 10.232 0.725 ( 0.000 2.943 1.225) 3.187 0.881 ( 0.000 -0.083 1.874) 1.876 0.897 ( 0.000 -1.035 4.561) 4.677 0.990 ( 0.000 3.962 7.295) 8.301 1.001 ( 0.000 -0.154 2.045) 2.050 1.069 ( 0.000 -2.599 -1.357) 2.932 1.069 ( 0.000 4.011 1.456) 4.267 1.223 ( 0.000 -0.990 4.398) 4.508 1.268 ( 0.000 -0.330 -0.301) 0.447 1.346 ( 0.000 3.249 3.335) 4.656 1.362 ( 0.000 -0.574 0.231) 0.619 1.375 ( 0.000 -0.026 1.216) 1.216 1.465 ( 0.000 2.431 1.786) 3.016 1.537 ( 0.000 -0.199 1.328) 1.343 1.557 ( 0.000 0.760 0.475) 0.896 1.690 ( 0.000 6.048 -1.787) 6.307 1.828 ( 0.000 -4.627 -3.982) 6.104 1.892 ( 0.000 2.583 6.025) 6.555 2.071 ( 0.000 0.333 0.095) 0.346 2.111 ( 0.000 -4.161 0.221) 4.166 2.182 ( 0.000 -4.502 1.363) 4.704 2.227 ( 0.000 0.769 -0.953) 1.225 2.247 ( 0.000 -1.514 -0.305) 1.544 2.268 ( 0.000 2.459 -0.392) 2.490 2.364 ( 0.000 -1.127 0.561) 1.259 2.414 ( 0.000 -1.557 -1.266) 2.006 2.481 ( 0.000 -3.099 3.098) 4.382 2.556 ( 0.000 2.550 -0.512) 2.601 2.594 ( 0.000 1.254 -1.831) 2.219 2.652 ( 0.000 0.102 -0.312) 0.329 2.675 ( 0.000 3.291 -1.178) 3.496 2.857 ( 0.000 -3.066 -6.955) 7.601 2.910 ( 0.000 -3.197 -10.098) 10.592 3.858 ( 0.000 0.956 15.938) 15.967 4.093 ( 0.000 -2.476 3.435) 4.234 4.490 ( 0.000 0.168 1.387) 1.397 4.554 ( 0.000 3.084 -3.955) 5.015 4.618 ( 0.000 -1.287 1.290) 1.822 4.697 ( 0.000 0.350 -2.369) 2.395 5.287 ( 0.000 2.050 -6.804) 7.106 5.453 ( 0.000 -0.010 -12.342) 12.342 5.722 ( 0.000 -0.356 9.366) 9.372 5.900 ( 0.000 -2.899 5.791) 6.477 6.524 ( 0.000 4.737 -5.294) 7.104 7.030 ( 0.000 -3.634 -10.962) 11.548 8.600 ( 0.000 0.848 6.709) 6.763 8.750 ( 0.000 -0.541 4.659) 4.690 9.463 ( 0.000 0.374 -9.971) 9.978 9.498 ( 0.000 -0.452 -9.604) 9.615 9.868 ( 0.000 0.427 8.335) 8.346 9.897 ( 0.000 -0.406 7.707) 7.718 10.195 ( 0.000 2.153 -0.224) 2.165 10.445 ( 0.000 -1.963 -3.273) 3.816 10.778 ( 0.000 0.957 4.191) 4.299 10.820 ( 0.000 -0.710 3.502) 3.573 11.009 ( 0.000 -0.254 0.577) 0.631 11.077 ( 0.000 -0.865 -0.689) 1.105 12.863 ( 0.000 -0.542 0.886) 1.038 12.974 ( 0.000 -3.531 2.309) 4.218 13.031 ( 0.000 2.086 -1.555) 2.601 13.187 ( 0.000 0.768 1.832) 1.987 13.202 ( 0.000 -0.778 -1.710) 1.879 13.271 ( 0.000 -0.467 0.741) 0.876 13.459 ( 0.000 3.389 -2.659) 4.308 13.662 ( 0.000 -0.918 -5.295) 5.374 13.673 ( 0.000 0.693 2.537) 2.629 13.778 ( 0.000 0.962 -0.446) 1.061 13.908 ( 0.000 -1.906 -0.650) 2.014 13.918 ( 0.000 -0.755 -1.504) 1.683 ======================= Grid point 57 (22/64) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 1.441 4.675 8.883) 10.141 0.563 ( 8.631 6.793 5.707) 12.378 0.677 ( 0.394 1.844 3.785) 4.229 0.803 ( -0.910 -2.501 3.501) 4.398 0.889 ( 3.061 0.519 0.945) 3.245 0.924 ( 6.219 2.695 2.999) 7.412 1.005 ( 0.311 2.420 2.876) 3.771 1.031 ( 2.256 -1.001 1.257) 2.770 1.078 ( 4.574 3.986 0.537) 6.091 1.149 ( 3.645 -0.426 -0.363) 3.688 1.215 ( -0.743 1.425 2.901) 3.317 1.247 ( -0.744 -0.627 1.642) 1.909 1.308 ( -1.447 2.249 -1.376) 3.008 1.365 ( 0.780 1.072 -3.527) 3.768 1.410 ( 0.106 2.006 1.858) 2.736 1.532 ( 2.662 -2.218 0.073) 3.466 1.553 ( 3.487 -2.688 2.405) 5.017 1.621 ( 4.700 0.864 2.123) 5.229 1.741 ( 4.533 3.661 0.154) 5.829 1.793 ( -2.934 -3.903 -3.550) 6.037 1.931 ( 0.345 -3.388 6.133) 7.015 1.969 ( 0.581 7.883 1.407) 8.029 2.050 ( -3.784 -3.211 2.688) 5.643 2.177 ( -3.200 -2.470 0.093) 4.043 2.205 ( -2.788 -0.998 -0.820) 3.073 2.252 ( -0.503 1.319 -1.863) 2.338 2.311 ( -2.294 -1.288 -1.088) 2.846 2.413 ( 3.890 -3.220 -1.790) 5.358 2.432 ( 3.118 -1.619 0.076) 3.514 2.491 ( 1.730 -0.951 0.579) 2.057 2.557 ( -1.176 1.463 0.721) 2.011 2.593 ( -4.490 -0.522 -0.964) 4.622 2.610 ( 0.847 1.570 -1.834) 2.559 2.721 ( -5.511 1.001 -7.101) 9.044 2.768 ( 5.827 2.209 -1.832) 6.496 2.963 ( 0.106 -4.586 -3.159) 5.570 3.866 ( 0.732 0.886 14.253) 14.299 4.068 ( -2.246 -2.196 3.887) 4.997 4.473 ( -1.205 -1.326 -1.351) 2.244 4.546 ( 0.256 1.540 -0.279) 1.586 4.648 ( 1.601 0.826 0.879) 2.004 4.686 ( -0.676 1.210 -2.893) 3.208 5.313 ( 2.353 2.124 -6.611) 7.332 5.467 ( 0.991 -1.282 -11.969) 12.079 5.741 ( 1.781 -0.696 8.736) 8.943 5.893 ( -0.557 -2.170 6.614) 6.983 6.538 ( 1.494 4.350 -5.254) 6.983 6.972 ( -5.185 -2.867 -9.956) 11.585 8.620 ( 2.304 0.957 5.094) 5.672 8.772 ( 1.662 -0.774 4.672) 5.019 9.445 ( -1.146 -0.057 -9.639) 9.707 9.494 ( -0.682 -0.020 -11.142) 11.163 9.869 ( 0.838 -0.424 9.650) 9.696 9.927 ( 1.836 0.008 8.043) 8.250 10.179 ( -1.198 2.094 0.162) 2.418 10.397 ( -4.217 -0.911 -0.819) 4.392 10.792 ( 1.836 0.002 1.811) 2.579 10.859 ( 2.336 -1.008 3.402) 4.248 11.011 ( 0.158 0.121 0.118) 0.231 11.069 ( -0.712 -0.450 -0.778) 1.147 12.877 ( 1.115 -0.354 0.443) 1.251 12.964 ( -0.699 -2.107 1.922) 2.937 13.041 ( 0.854 1.677 -1.571) 2.451 13.183 ( -0.323 0.116 1.435) 1.475 13.190 ( -1.021 -0.644 -1.131) 1.654 13.259 ( -1.024 -0.436 1.142) 1.595 13.478 ( 1.765 2.828 -2.964) 4.461 13.649 ( -0.954 -0.490 -4.281) 4.413 13.684 ( 0.835 0.277 1.697) 1.911 13.783 ( 0.471 0.842 -0.228) 0.992 13.884 ( -2.161 -1.707 -0.202) 2.762 13.907 ( -1.101 -0.519 -1.184) 1.698 ======================= Grid point 58 (23/64) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 3.818 -1.575 2.478) 4.816 0.709 ( 1.744 -1.123 0.051) 2.075 0.744 ( 5.409 5.578 1.730) 7.960 0.787 ( 3.907 -3.997 3.708) 6.708 0.908 ( -0.968 1.390 -1.313) 2.143 1.014 ( 0.990 1.316 1.603) 2.298 1.024 ( 2.559 0.686 1.176) 2.898 1.077 ( 1.407 1.759 1.030) 2.477 1.159 ( -3.059 1.683 1.213) 3.696 1.193 ( -2.558 -3.781 -1.351) 4.761 1.256 ( 3.554 0.454 -2.308) 4.262 1.261 ( 2.373 -1.629 -0.146) 2.882 1.301 ( 6.772 0.640 -0.904) 6.862 1.417 ( 2.355 2.013 -0.966) 3.245 1.436 ( 4.790 4.271 -3.029) 7.096 1.524 ( -2.438 -2.107 -2.198) 3.901 1.656 ( 1.302 -2.329 -1.337) 2.985 1.670 ( 2.884 -0.724 -0.673) 3.049 1.742 ( -0.638 -1.331 0.083) 1.478 1.834 ( 2.375 0.587 1.317) 2.778 1.899 ( -4.637 -1.753 -2.276) 5.455 1.943 ( 2.385 -0.849 2.250) 3.387 2.081 ( -5.680 -3.548 -1.940) 6.972 2.106 ( 0.047 -3.476 2.250) 4.141 2.176 ( 2.579 0.150 4.113) 4.858 2.236 ( 0.500 1.285 0.184) 1.391 2.288 ( -0.886 0.009 -1.982) 2.171 2.396 ( -2.935 3.727 -1.014) 4.851 2.403 ( -2.695 0.899 -1.811) 3.369 2.495 ( -2.220 -0.693 0.545) 2.389 2.520 ( -2.333 0.253 1.522) 2.797 2.567 ( 2.435 -0.078 3.262) 4.071 2.631 ( 0.022 3.987 -0.527) 4.022 2.723 ( 5.968 0.083 -3.020) 6.689 2.863 ( 0.821 1.255 -1.728) 2.288 2.903 ( -4.042 -1.172 3.665) 5.581 3.891 ( 1.723 0.192 10.575) 10.716 4.008 ( -3.285 -1.939 4.992) 6.283 4.466 ( 0.770 -2.794 -2.163) 3.616 4.544 ( -1.211 -2.062 0.795) 2.520 4.663 ( 0.803 4.298 -2.083) 4.843 4.692 ( 0.570 3.076 -1.055) 3.301 5.374 ( 3.285 0.875 -6.659) 7.477 5.475 ( -0.583 -2.651 -10.273) 10.626 5.790 ( 2.705 -0.934 7.517) 8.043 5.877 ( -1.077 -1.030 7.159) 7.313 6.591 ( 3.619 3.202 -5.471) 7.299 6.836 ( -7.266 -0.947 -7.973) 10.828 8.691 ( 4.096 -0.036 2.678) 4.894 8.796 ( 0.174 -0.978 3.751) 3.880 9.430 ( -0.177 -0.278 -10.490) 10.495 9.469 ( -1.557 0.006 -12.090) 12.190 9.904 ( 2.147 -0.885 10.679) 10.929 9.954 ( 0.514 -0.264 9.450) 9.468 10.164 ( 0.234 2.010 1.436) 2.481 10.292 ( -5.232 0.623 2.017) 5.642 10.844 ( 2.606 -0.969 0.567) 2.838 10.892 ( 0.737 -1.400 2.217) 2.724 11.016 ( 0.387 0.697 -0.743) 1.090 11.050 ( -1.034 0.467 -0.947) 1.478 12.902 ( 1.177 0.295 0.091) 1.217 12.947 ( -0.944 -0.318 1.063) 1.456 13.067 ( 1.643 0.731 -1.697) 2.472 13.154 ( -2.021 -0.567 -1.778) 2.751 13.188 ( 0.544 -0.611 2.378) 2.514 13.233 ( -1.365 -0.521 1.947) 2.434 13.527 ( 2.718 1.416 -3.813) 4.892 13.623 ( -1.567 -0.372 -4.679) 4.948 13.709 ( 1.680 0.168 2.444) 2.970 13.798 ( 0.863 0.296 0.206) 0.935 13.827 ( -2.906 -0.781 0.965) 3.160 13.874 ( -1.910 -0.018 -0.579) 1.996 ======================= Grid point 59 (24/64) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -5.190 -2.167 1.423) 5.801 0.634 ( 5.190 -2.167 1.423) 5.801 0.844 ( -3.470 1.871 -0.907) 4.045 0.844 ( 3.470 1.871 -0.907) 4.045 0.972 ( -7.004 0.519 0.393) 7.034 0.972 ( 7.004 0.519 0.393) 7.034 1.083 ( -3.491 -4.438 -0.467) 5.666 1.083 ( 3.491 -4.438 -0.467) 5.666 1.103 ( -2.198 2.407 1.863) 3.755 1.103 ( 2.198 2.407 1.863) 3.755 1.292 ( -0.372 -0.768 -1.311) 1.564 1.292 ( 0.372 -0.768 -1.311) 1.564 1.428 ( -5.130 -1.655 -4.536) 7.044 1.428 ( 5.130 -1.655 -4.536) 7.044 1.494 ( -2.644 0.572 -1.479) 3.083 1.494 ( 2.644 0.572 -1.479) 3.083 1.692 ( -3.573 0.843 0.793) 3.756 1.692 ( 3.573 0.843 0.793) 3.756 1.773 ( -4.169 -1.863 -0.864) 4.647 1.773 ( 4.169 -1.863 -0.864) 4.647 1.943 ( -5.671 -0.795 -3.925) 6.942 1.943 ( 5.671 -0.795 -3.925) 6.942 2.034 ( -4.679 -1.665 0.786) 5.028 2.034 ( 4.679 -1.665 0.786) 5.028 2.194 ( -1.741 2.504 -1.777) 3.530 2.194 ( 1.741 2.504 -1.777) 3.530 2.335 ( -3.418 1.071 -0.860) 3.684 2.335 ( 3.418 1.071 -0.860) 3.684 2.470 ( -1.449 -1.428 1.840) 2.743 2.470 ( 1.449 -1.428 1.840) 2.743 2.506 ( -5.132 -2.158 5.011) 7.491 2.506 ( 5.132 -2.158 5.011) 7.491 2.724 ( -6.814 4.641 4.314) 9.305 2.724 ( 6.814 4.641 4.314) 9.305 2.862 ( -3.473 1.429 -1.735) 4.137 2.862 ( 3.473 1.429 -1.735) 4.137 3.940 ( -2.964 -1.067 7.185) 7.845 3.940 ( 2.964 -1.067 7.185) 7.845 4.501 ( -2.321 -3.283 -0.845) 4.108 4.501 ( 2.321 -3.283 -0.845) 4.108 4.687 ( -0.994 4.710 -1.603) 5.073 4.687 ( 0.994 4.710 -1.603) 5.073 5.439 ( -2.648 -1.545 -7.919) 8.492 5.439 ( 2.648 -1.545 -7.919) 8.492 5.843 ( -2.164 -0.760 7.016) 7.381 5.843 ( 2.164 -0.760 7.016) 7.381 6.692 ( -6.098 1.301 -6.340) 8.892 6.692 ( 6.098 1.301 -6.340) 8.892 8.769 ( -2.811 -0.863 2.379) 3.782 8.769 ( 2.811 -0.863 2.379) 3.782 9.439 ( -1.067 -0.209 -11.652) 11.703 9.439 ( 1.067 -0.209 -11.652) 11.703 9.944 ( -1.391 -0.738 10.588) 10.704 9.944 ( 1.391 -0.738 10.588) 10.704 10.200 ( -3.249 1.624 2.613) 4.474 10.200 ( 3.249 1.624 2.613) 4.474 10.887 ( -1.276 -1.444 1.003) 2.173 10.887 ( 1.276 -1.444 1.003) 2.173 11.029 ( -0.853 0.961 -1.093) 1.687 11.029 ( 0.853 0.961 -1.093) 1.687 12.925 ( -1.080 0.512 0.325) 1.238 12.925 ( 1.080 0.512 0.325) 1.238 13.109 ( -2.239 -0.129 -1.771) 2.858 13.109 ( 2.239 -0.129 -1.771) 2.858 13.206 ( -1.151 -0.734 2.424) 2.782 13.206 ( 1.151 -0.734 2.424) 2.782 13.582 ( -2.383 0.120 -4.607) 5.188 13.582 ( 2.383 0.120 -4.607) 5.188 13.757 ( -2.858 -0.345 2.362) 3.724 13.757 ( 2.858 -0.345 2.362) 3.724 13.834 ( -1.825 0.440 -0.047) 1.878 13.834 ( 1.825 0.440 -0.047) 1.878 ======================= Grid point 63 (25/64) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 0.000 1.929 12.514) 12.662 0.565 ( 0.000 1.809 5.341) 5.640 0.804 ( 0.000 5.144 0.424) 5.161 0.826 ( 0.000 9.805 -3.962) 10.575 0.895 ( 0.000 1.259 3.876) 4.075 0.896 ( 0.000 1.165 1.981) 2.298 0.992 ( 0.000 -0.543 2.299) 2.362 1.002 ( 0.000 -3.367 -0.092) 3.368 1.071 ( 0.000 2.470 0.526) 2.525 1.145 ( 0.000 2.388 0.079) 2.390 1.250 ( 0.000 3.356 4.414) 5.545 1.286 ( 0.000 3.550 1.486) 3.849 1.342 ( 0.000 -1.721 -2.585) 3.105 1.392 ( 0.000 2.377 0.650) 2.464 1.441 ( 0.000 4.758 0.708) 4.811 1.506 ( 0.000 2.247 -2.196) 3.142 1.523 ( 0.000 -1.803 0.525) 1.878 1.600 ( 0.000 3.396 2.698) 4.337 1.705 ( 0.000 -7.198 -3.036) 7.812 1.825 ( 0.000 7.508 -1.160) 7.597 1.843 ( 0.000 -5.615 4.370) 7.115 1.998 ( 0.000 -5.205 5.273) 7.409 2.068 ( 0.000 -6.558 0.993) 6.633 2.100 ( 0.000 -3.857 -2.352) 4.518 2.244 ( 0.000 3.092 0.121) 3.094 2.288 ( 0.000 6.183 0.001) 6.183 2.318 ( 0.000 1.964 0.167) 1.971 2.345 ( 0.000 -1.009 0.921) 1.366 2.407 ( 0.000 1.580 -0.287) 1.605 2.436 ( 0.000 -1.717 3.773) 4.146 2.597 ( 0.000 -0.918 -0.962) 1.330 2.607 ( 0.000 2.366 -1.145) 2.628 2.652 ( 0.000 -0.295 -0.607) 0.675 2.688 ( 0.000 -1.208 1.459) 1.894 2.795 ( 0.000 -3.016 -7.422) 8.011 2.817 ( 0.000 -5.927 -4.332) 7.341 3.895 ( 0.000 2.923 12.169) 12.515 4.037 ( 0.000 -3.540 5.023) 6.145 4.506 ( 0.000 1.551 1.459) 2.129 4.586 ( 0.000 -2.032 1.018) 2.273 4.609 ( 0.000 2.849 -3.487) 4.503 4.693 ( 0.000 -0.995 -2.295) 2.501 5.341 ( 0.000 3.448 -7.789) 8.518 5.443 ( 0.000 -1.198 -10.790) 10.856 5.721 ( 0.000 0.571 9.089) 9.107 5.825 ( 0.000 -4.426 7.210) 8.460 6.643 ( 0.000 7.531 -7.357) 10.528 6.932 ( 0.000 -6.508 -10.282) 12.168 8.636 ( 0.000 2.694 6.330) 6.879 8.730 ( 0.000 -1.586 5.154) 5.392 9.470 ( 0.000 0.365 -9.890) 9.897 9.487 ( 0.000 -0.579 -9.639) 9.657 9.876 ( 0.000 0.364 8.164) 8.173 9.889 ( 0.000 -0.422 7.810) 7.822 10.250 ( 0.000 3.551 -1.299) 3.781 10.394 ( 0.000 -3.391 -3.018) 4.539 10.798 ( 0.000 0.883 3.814) 3.915 10.811 ( 0.000 -0.230 3.566) 3.574 11.009 ( 0.000 0.349 0.760) 0.836 11.053 ( 0.000 -1.493 -0.057) 1.494 12.858 ( 0.000 0.169 1.356) 1.366 12.913 ( 0.000 -2.741 2.203) 3.517 13.079 ( 0.000 2.789 -1.994) 3.428 13.176 ( 0.000 -1.968 -2.143) 2.910 13.207 ( 0.000 1.293 1.716) 2.148 13.257 ( 0.000 -1.049 1.093) 1.515 13.536 ( 0.000 4.238 -4.093) 5.891 13.640 ( 0.000 -1.470 -4.830) 5.048 13.695 ( 0.000 1.833 2.651) 3.223 13.788 ( 0.000 -0.584 -1.066) 1.216 13.869 ( 0.000 -1.448 0.457) 1.518 13.898 ( 0.000 -1.301 -1.198) 1.768 ======================= Grid point 64 (26/64) ======================= q-point: ( 0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -0.596 3.463 6.091) 7.032 0.647 ( 4.623 -1.062 5.214) 7.049 0.743 ( -1.421 8.515 -0.017) 8.632 0.832 ( -2.391 4.632 2.468) 5.767 0.902 ( 2.767 0.755 0.282) 2.882 0.968 ( 2.420 1.210 1.233) 2.973 0.985 ( 2.665 -2.025 0.101) 3.349 1.037 ( 3.209 -0.166 3.211) 4.543 1.103 ( 3.150 -0.278 -0.317) 3.178 1.172 ( 0.379 1.065 0.692) 1.326 1.234 ( -0.983 -2.253 -0.485) 2.506 1.278 ( -2.933 0.287 0.289) 2.962 1.309 ( 0.372 3.782 1.306) 4.018 1.430 ( 2.538 3.945 0.803) 4.759 1.465 ( 0.439 3.849 -0.298) 3.886 1.515 ( 3.198 0.186 -1.797) 3.673 1.535 ( 0.396 1.097 -0.214) 1.186 1.642 ( 3.230 1.201 1.356) 3.703 1.691 ( -0.781 -5.361 -1.391) 5.593 1.838 ( 1.092 5.716 -0.646) 5.856 1.852 ( 0.866 -5.067 3.203) 6.057 1.942 ( -4.545 -4.273 -0.834) 6.294 2.052 ( -0.567 -2.755 2.651) 3.865 2.091 ( -2.203 -5.518 -0.670) 5.979 2.232 ( -2.207 2.871 1.129) 3.793 2.275 ( -0.201 0.775 -0.023) 0.801 2.305 ( -0.851 1.944 0.486) 2.177 2.377 ( 1.749 -0.295 -1.062) 2.067 2.440 ( 3.859 1.595 2.023) 4.640 2.498 ( 3.664 2.199 0.635) 4.320 2.579 ( -2.972 0.278 -0.697) 3.066 2.591 ( -3.295 0.346 0.034) 3.314 2.615 ( 1.293 -1.241 -1.348) 2.243 2.691 ( 0.454 -2.565 -1.030) 2.801 2.821 ( 2.777 1.901 -1.432) 3.658 2.855 ( 2.189 -5.779 -3.973) 7.347 3.895 ( 0.072 2.257 11.421) 11.642 4.015 ( -2.001 -3.289 5.368) 6.606 4.458 ( -2.794 -0.261 -1.182) 3.045 4.558 ( -1.709 -0.092 2.086) 2.698 4.676 ( 3.658 1.745 -2.212) 4.617 4.707 ( 1.440 0.822 -2.781) 3.238 5.358 ( 1.434 2.214 -7.752) 8.188 5.437 ( -0.552 -1.558 -10.903) 11.027 5.726 ( 0.889 -0.810 9.041) 9.120 5.845 ( 1.336 -2.355 7.891) 8.343 6.647 ( 0.401 6.696 -6.963) 9.668 6.894 ( -3.425 -5.323 -9.409) 11.340 8.647 ( 1.291 1.709 4.582) 5.058 8.753 ( 1.630 -1.241 5.232) 5.618 9.442 ( -1.467 -0.174 -9.620) 9.733 9.494 ( -0.402 -0.010 -11.113) 11.121 9.859 ( 0.187 -0.516 9.378) 9.394 9.928 ( 1.857 0.128 8.380) 8.584 10.229 ( -1.556 2.963 -0.922) 3.471 10.370 ( -2.351 -1.934 -0.827) 3.154 10.794 ( 0.709 0.183 2.299) 2.413 10.843 ( 1.741 -0.607 3.573) 4.020 11.011 ( 0.321 -0.059 -0.301) 0.444 11.059 ( 0.379 -0.456 -0.093) 0.600 12.875 ( 1.482 0.268 1.001) 1.808 12.922 ( 0.804 -2.088 1.716) 2.820 13.080 ( 0.082 2.291 -1.957) 3.014 13.165 ( -0.973 -1.730 -2.082) 2.877 13.194 ( -0.971 0.821 1.886) 2.275 13.247 ( -0.908 -0.828 1.569) 1.994 13.542 ( 0.559 3.501 -4.175) 5.477 13.632 ( -0.700 -1.291 -4.894) 5.110 13.700 ( 0.502 1.494 2.683) 3.112 13.790 ( 0.146 -0.729 -0.469) 0.879 13.852 ( -1.420 -0.889 0.473) 1.740 13.892 ( -0.653 -1.043 -0.853) 1.497 ======================= Grid point 65 (27/64) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 1.209 2.180 2.392) 3.455 0.673 ( -2.605 -3.249 0.728) 4.227 0.734 ( 1.919 0.805 4.718) 5.156 0.854 ( 3.049 4.919 1.867) 6.081 0.920 ( -2.145 -0.441 -2.340) 3.205 0.996 ( 1.581 -1.459 -0.534) 2.217 1.050 ( 0.424 -2.927 0.297) 2.972 1.104 ( 0.482 -0.343 -0.667) 0.892 1.126 ( 1.376 0.755 2.451) 2.910 1.191 ( -2.632 1.419 0.309) 3.006 1.216 ( 4.382 -2.308 0.388) 4.968 1.254 ( 1.690 0.191 1.267) 2.121 1.353 ( 2.279 3.989 0.873) 4.677 1.447 ( -0.159 0.139 -1.161) 1.180 1.483 ( 0.357 0.558 -1.197) 1.368 1.511 ( -0.808 1.141 -2.438) 2.811 1.636 ( 5.990 1.238 -0.093) 6.117 1.665 ( 0.947 -0.303 -0.021) 0.995 1.725 ( 1.745 -0.163 0.803) 1.928 1.814 ( -4.003 -3.114 -1.008) 5.171 1.878 ( 1.569 0.870 0.258) 1.812 1.898 ( 1.506 -3.782 0.788) 4.146 2.012 ( -4.223 -3.014 -1.086) 5.301 2.031 ( -1.973 -4.102 2.857) 5.374 2.222 ( 0.756 1.299 1.540) 2.152 2.240 ( -1.444 0.570 0.356) 1.592 2.312 ( 0.815 2.447 -0.815) 2.705 2.381 ( -1.109 -1.355 -0.745) 1.903 2.463 ( -0.736 2.759 -0.033) 2.855 2.492 ( -2.173 0.877 0.144) 2.348 2.523 ( -3.186 0.063 1.766) 3.643 2.586 ( -0.395 1.637 0.579) 1.781 2.699 ( 5.752 -2.486 -3.381) 7.120 2.710 ( 2.864 2.356 -1.270) 3.920 2.885 ( 1.200 -0.530 0.284) 1.342 2.890 ( 2.272 1.704 -0.338) 2.861 3.900 ( 0.453 0.823 9.856) 9.901 3.964 ( -2.527 -2.416 6.458) 7.344 4.427 ( -0.048 -1.319 -1.534) 2.023 4.509 ( -2.812 -1.423 1.624) 3.546 4.739 ( 2.242 3.064 -2.968) 4.819 4.745 ( 1.752 2.371 -2.922) 4.151 5.389 ( 1.296 0.080 -8.045) 8.149 5.422 ( -0.763 -1.984 -10.176) 10.395 5.767 ( 2.833 -1.337 8.896) 9.432 5.859 ( -0.357 -0.711 8.667) 8.704 6.666 ( 1.627 4.440 -6.390) 7.949 6.806 ( -4.592 -2.322 -7.684) 9.247 8.692 ( 2.862 0.139 2.452) 3.771 8.775 ( 0.107 -1.092 3.966) 4.115 9.423 ( -0.214 -0.303 -10.446) 10.453 9.468 ( -1.747 -0.035 -11.810) 11.939 9.887 ( 2.103 -0.771 10.525) 10.761 9.950 ( 0.070 -0.129 9.884) 9.885 10.207 ( -0.153 2.175 0.708) 2.293 10.302 ( -3.758 0.234 1.946) 4.238 10.824 ( 1.859 -0.859 1.166) 2.356 10.868 ( 0.501 -1.025 2.520) 2.766 11.024 ( 0.889 0.140 -1.579) 1.817 11.061 ( -0.307 0.610 -0.693) 0.973 12.911 ( 1.687 0.633 0.289) 1.825 12.938 ( 0.512 -0.595 0.670) 1.033 13.085 ( 0.509 1.104 -1.786) 2.161 13.138 ( -1.560 -1.120 -1.860) 2.673 13.179 ( -0.187 -0.181 2.392) 2.406 13.221 ( -1.494 -0.687 2.354) 2.871 13.559 ( 1.070 1.776 -4.401) 4.865 13.612 ( -1.206 -0.859 -4.926) 5.144 13.718 ( 1.214 0.765 2.748) 3.100 13.786 ( -1.064 -1.427 1.528) 2.346 13.827 ( -0.258 0.737 -0.081) 0.785 13.871 ( -1.303 -0.382 -0.361) 1.405 ======================= Grid point 66 (28/64) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -3.505 -0.871 1.108) 3.778 0.605 ( 3.505 -0.871 1.108) 3.778 0.812 ( -5.337 -5.099 1.371) 7.507 0.812 ( 5.337 -5.099 1.371) 7.507 0.944 ( -4.016 -0.784 -0.150) 4.094 0.944 ( 4.016 -0.784 -0.150) 4.094 1.092 ( -2.990 3.338 0.267) 4.489 1.092 ( 2.990 3.338 0.267) 4.489 1.155 ( -0.606 2.563 0.786) 2.749 1.155 ( 0.606 2.563 0.786) 2.749 1.273 ( -0.614 -1.222 1.184) 1.809 1.273 ( 0.614 -1.222 1.184) 1.809 1.408 ( -2.955 -0.325 -3.458) 4.560 1.408 ( 2.955 -0.325 -3.458) 4.560 1.498 ( -1.820 0.092 -0.887) 2.027 1.498 ( 1.820 0.092 -0.887) 2.027 1.709 ( -1.944 0.931 0.165) 2.162 1.709 ( 1.944 0.931 0.165) 2.162 1.742 ( -3.275 -1.317 0.685) 3.595 1.742 ( 3.275 -1.317 0.685) 3.595 1.910 ( -1.308 -3.558 -0.132) 3.793 1.910 ( 1.308 -3.558 -0.132) 3.793 1.979 ( -2.301 -2.041 2.271) 3.824 1.979 ( 2.301 -2.041 2.271) 3.824 2.229 ( -0.094 0.457 0.185) 0.501 2.229 ( 0.094 0.457 0.185) 0.501 2.346 ( -2.017 0.477 -0.845) 2.238 2.346 ( 2.017 0.477 -0.845) 2.238 2.466 ( -0.678 0.109 0.032) 0.688 2.466 ( 0.678 0.109 0.032) 0.688 2.515 ( -3.740 2.637 0.743) 4.637 2.515 ( 3.740 2.637 0.743) 4.637 2.768 ( -0.734 0.564 -1.734) 1.965 2.768 ( 0.734 0.564 -1.734) 1.965 2.904 ( -1.014 2.294 0.211) 2.517 2.904 ( 1.014 2.294 0.211) 2.517 3.920 ( -1.574 -0.890 8.149) 8.347 3.920 ( 1.574 -0.890 8.149) 8.347 4.452 ( -2.270 -1.801 -0.001) 2.898 4.452 ( 2.270 -1.801 -0.001) 2.898 4.764 ( -0.106 3.051 -3.319) 4.510 4.764 ( 0.106 3.051 -3.319) 4.510 5.408 ( -0.648 -1.436 -8.934) 9.072 5.408 ( 0.648 -1.436 -8.934) 9.072 5.827 ( -2.530 -0.807 8.890) 9.278 5.827 ( 2.530 -0.807 8.890) 9.278 6.719 ( -3.457 1.263 -6.505) 7.474 6.719 ( 3.457 1.263 -6.505) 7.474 8.751 ( -2.308 -0.853 2.333) 3.391 8.751 ( 2.308 -0.853 2.333) 3.391 9.435 ( -1.233 -0.233 -11.393) 11.462 9.435 ( 1.233 -0.233 -11.393) 11.462 9.931 ( -1.769 -0.551 10.761) 10.919 9.931 ( 1.769 -0.551 10.761) 10.919 10.232 ( -2.524 1.469 2.311) 3.724 10.232 ( 2.524 1.469 2.311) 3.724 10.860 ( -1.243 -1.186 1.386) 2.207 10.860 ( 1.243 -1.186 1.386) 2.207 11.046 ( -1.070 0.691 -1.506) 1.972 11.046 ( 1.070 0.691 -1.506) 1.972 12.937 ( -0.695 0.606 0.001) 0.922 12.937 ( 0.695 0.606 0.001) 0.922 13.105 ( -1.422 -0.196 -1.667) 2.200 13.105 ( 1.422 -0.196 -1.667) 2.200 13.191 ( -1.191 -0.745 2.691) 3.035 13.191 ( 1.191 -0.745 2.691) 3.035 13.585 ( -1.331 0.109 -4.715) 4.900 13.585 ( 1.331 0.109 -4.715) 4.900 13.750 ( -1.851 -0.275 2.570) 3.179 13.750 ( 1.851 -0.275 2.570) 3.179 13.842 ( -1.260 0.372 -0.152) 1.323 13.842 ( 1.260 0.372 -0.152) 1.323 ======================= Grid point 70 (29/64) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 0.000 -0.225 7.538) 7.542 0.576 ( 0.000 0.225 7.538) 7.542 0.898 ( 0.000 -2.689 0.167) 2.694 0.898 ( 0.000 2.689 0.167) 2.694 0.904 ( 0.000 -0.455 0.666) 0.807 0.904 ( 0.000 0.455 0.666) 0.807 0.980 ( 0.000 -1.023 1.861) 2.124 0.980 ( 0.000 1.023 1.861) 2.124 1.128 ( 0.000 -3.368 -0.626) 3.426 1.128 ( 0.000 3.368 -0.626) 3.426 1.299 ( 0.000 -2.092 -2.349) 3.145 1.299 ( 0.000 2.092 -2.349) 3.145 1.422 ( 0.000 -8.231 0.775) 8.267 1.422 ( 0.000 8.231 0.775) 8.267 1.454 ( 0.000 -2.512 -2.524) 3.562 1.454 ( 0.000 2.512 -2.524) 3.562 1.579 ( 0.000 -4.386 -1.691) 4.701 1.579 ( 0.000 4.386 -1.691) 4.701 1.712 ( 0.000 -6.876 3.965) 7.937 1.712 ( 0.000 6.876 3.965) 7.937 1.946 ( 0.000 -2.354 4.371) 4.965 1.946 ( 0.000 2.354 4.371) 4.965 2.000 ( 0.000 -2.922 -1.860) 3.464 2.000 ( 0.000 2.922 -1.860) 3.464 2.294 ( 0.000 -2.451 -0.066) 2.452 2.294 ( 0.000 2.451 -0.066) 2.452 2.365 ( 0.000 -0.371 1.304) 1.356 2.365 ( 0.000 0.371 1.304) 1.356 2.438 ( 0.000 -0.103 0.389) 0.403 2.438 ( 0.000 0.103 0.389) 0.403 2.595 ( 0.000 -2.536 2.810) 3.785 2.595 ( 0.000 2.536 2.810) 3.785 2.659 ( 0.000 -1.218 -0.803) 1.458 2.659 ( 0.000 1.218 -0.803) 1.458 2.756 ( 0.000 -0.148 -4.627) 4.630 2.756 ( 0.000 0.148 -4.627) 4.630 3.963 ( 0.000 -4.055 8.022) 8.989 3.963 ( 0.000 4.055 8.022) 8.989 4.544 ( 0.000 -1.778 1.218) 2.155 4.544 ( 0.000 1.778 1.218) 2.155 4.660 ( 0.000 -2.278 -2.743) 3.565 4.660 ( 0.000 2.278 -2.743) 3.565 5.404 ( 0.000 -2.845 -9.323) 9.747 5.404 ( 0.000 2.845 -9.323) 9.747 5.753 ( 0.000 -2.551 8.550) 8.922 5.753 ( 0.000 2.551 8.550) 8.922 6.793 ( 0.000 -7.970 -9.098) 12.096 6.793 ( 0.000 7.970 -9.098) 12.096 8.689 ( 0.000 -2.517 5.734) 6.263 8.689 ( 0.000 2.517 5.734) 6.263 9.477 ( 0.000 -0.228 -9.763) 9.766 9.477 ( 0.000 0.228 -9.763) 9.766 9.882 ( 0.000 -0.089 7.980) 7.980 9.882 ( 0.000 0.089 7.980) 7.980 10.323 ( 0.000 -3.826 -2.358) 4.494 10.323 ( 0.000 3.826 -2.358) 4.494 10.808 ( 0.000 -0.096 3.580) 3.581 10.808 ( 0.000 0.096 3.580) 3.581 11.025 ( 0.000 -1.209 0.563) 1.333 11.025 ( 0.000 1.209 0.563) 1.333 12.873 ( 0.000 -1.438 1.814) 2.315 12.873 ( 0.000 1.438 1.814) 2.315 13.131 ( 0.000 -2.650 -2.241) 3.470 13.131 ( 0.000 2.650 -2.241) 3.470 13.233 ( 0.000 -1.345 1.461) 1.985 13.233 ( 0.000 1.345 1.461) 1.985 13.603 ( 0.000 -2.642 -4.953) 5.614 13.603 ( 0.000 2.642 -4.953) 5.614 13.745 ( 0.000 -3.159 1.376) 3.446 13.745 ( 0.000 3.159 1.376) 3.446 13.872 ( 0.000 -1.174 -0.501) 1.277 13.872 ( 0.000 1.174 -0.501) 1.277 ======================= Grid point 72 (30/64) ======================= q-point: ( 0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 0.974 0.000 4.812) 4.909 0.611 ( 1.669 -0.000 4.654) 4.945 0.867 ( -1.223 0.000 -0.998) 1.579 0.904 ( 1.493 -0.000 -0.052) 1.494 0.917 ( 0.279 0.000 -0.837) 0.882 0.934 ( 1.306 0.000 1.283) 1.830 0.978 ( 0.453 0.000 1.251) 1.330 1.037 ( 4.341 0.000 3.995) 5.900 1.119 ( 1.144 0.000 -0.894) 1.452 1.130 ( -8.338 0.000 -2.565) 8.723 1.197 ( 3.715 0.000 1.509) 4.010 1.275 ( -2.915 0.000 -0.470) 2.953 1.389 ( 0.307 -0.000 1.594) 1.624 1.429 ( 1.202 0.000 1.637) 2.031 1.529 ( 2.984 0.000 -3.018) 4.244 1.532 ( -3.228 -0.000 -2.238) 3.928 1.584 ( 6.670 -0.000 -0.624) 6.700 1.597 ( 0.572 0.000 -0.713) 0.914 1.690 ( 0.252 0.000 3.053) 3.063 1.761 ( 3.156 0.000 2.808) 4.224 1.891 ( -4.116 0.000 -0.653) 4.168 1.946 ( -1.007 0.000 0.909) 1.357 1.978 ( -1.018 0.000 -1.979) 2.226 2.019 ( -0.087 0.000 2.833) 2.834 2.255 ( -2.491 0.000 0.214) 2.500 2.273 ( -0.990 0.000 0.975) 1.390 2.361 ( 0.588 -0.000 0.330) 0.674 2.366 ( -1.585 0.000 -0.195) 1.597 2.474 ( 6.786 0.000 -1.905) 7.048 2.553 ( -3.380 -0.000 -1.171) 3.577 2.563 ( 4.653 0.000 -0.681) 4.703 2.593 ( -2.714 -0.000 -0.041) 2.714 2.603 ( 1.394 0.000 5.299) 5.479 2.635 ( -2.385 -0.000 1.802) 2.989 2.795 ( 4.205 0.000 -6.117) 7.423 2.838 ( 4.406 0.000 -0.324) 4.418 3.946 ( -1.109 -0.000 8.501) 8.573 3.954 ( -1.178 0.000 7.630) 7.721 4.457 ( -3.538 0.000 -1.265) 3.758 4.555 ( -2.148 0.000 2.934) 3.636 4.697 ( 3.772 -0.000 -3.667) 5.261 4.713 ( 3.138 0.000 -2.351) 3.921 5.382 ( -0.778 0.000 -8.135) 8.172 5.419 ( 0.235 -0.000 -10.680) 10.683 5.717 ( -0.002 0.000 9.142) 9.142 5.820 ( 2.838 0.000 8.774) 9.222 6.772 ( -1.553 -0.000 -8.729) 8.866 6.783 ( -1.153 0.000 -8.138) 8.219 8.669 ( 0.147 0.000 3.953) 3.956 8.736 ( 2.150 0.000 5.877) 6.258 9.440 ( -1.586 0.000 -9.635) 9.765 9.494 ( -0.299 0.000 -11.065) 11.069 9.854 ( -0.068 0.000 9.255) 9.256 9.930 ( 1.850 0.000 8.544) 8.742 10.269 ( -2.605 0.000 -2.142) 3.372 10.341 ( -0.582 0.000 -0.124) 0.595 10.797 ( 0.203 0.000 2.474) 2.483 10.837 ( 1.421 0.000 3.628) 3.896 11.010 ( 0.019 0.000 -0.689) 0.689 11.055 ( 1.228 0.000 0.416) 1.296 12.888 ( 1.446 0.000 1.402) 2.014 12.892 ( 1.495 0.000 1.425) 2.065 13.118 ( -0.847 -0.000 -2.211) 2.367 13.133 ( -0.273 0.000 -2.098) 2.116 13.206 ( -1.570 0.000 1.487) 2.162 13.235 ( -0.548 0.000 2.053) 2.125 13.594 ( -0.467 -0.000 -4.662) 4.685 13.603 ( -0.261 0.000 -5.225) 5.231 13.730 ( -0.416 0.000 1.865) 1.910 13.762 ( 0.655 0.000 1.605) 1.733 13.853 ( -1.057 0.000 -0.644) 1.237 13.876 ( -0.223 -0.000 -0.226) 0.317 ======================= Grid point 74 (31/64) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -0.695 0.000 1.739) 1.873 0.616 ( -0.817 -0.000 1.716) 1.900 0.790 ( -4.395 0.000 0.433) 4.417 0.862 ( -7.993 0.000 1.459) 8.125 0.917 ( 0.609 0.000 0.383) 0.719 0.955 ( 1.025 -0.000 0.277) 1.062 1.027 ( 5.175 0.000 0.529) 5.202 1.107 ( 4.164 0.000 -1.521) 4.433 1.137 ( 4.225 0.000 2.780) 5.057 1.185 ( 4.935 0.000 0.388) 4.951 1.213 ( -3.032 0.000 0.003) 3.032 1.259 ( 1.230 0.000 2.442) 2.734 1.412 ( 1.267 -0.000 1.638) 2.071 1.443 ( -3.424 -0.000 -4.688) 5.805 1.472 ( 1.142 0.000 3.594) 3.771 1.531 ( -1.587 0.000 -2.010) 2.561 1.643 ( 3.493 0.000 0.368) 3.512 1.699 ( 4.400 -0.000 1.239) 4.571 1.714 ( 1.129 0.000 0.798) 1.383 1.773 ( -3.178 0.000 -1.323) 3.442 1.838 ( -0.062 0.000 0.571) 0.574 1.912 ( -2.122 0.000 0.622) 2.211 1.961 ( -0.221 0.000 -0.726) 0.759 1.992 ( -1.885 0.000 2.980) 3.526 2.223 ( -0.490 0.000 0.412) 0.640 2.248 ( -1.166 0.000 1.599) 1.978 2.354 ( -0.245 -0.000 -1.205) 1.230 2.361 ( -0.391 0.000 -1.270) 1.329 2.481 ( -2.460 0.000 -1.224) 2.748 2.518 ( -3.607 0.000 1.380) 3.862 2.563 ( -1.000 0.000 1.522) 1.821 2.567 ( -0.860 -0.000 -0.668) 1.090 2.666 ( 7.056 0.000 -3.844) 8.035 2.726 ( 5.254 0.000 -0.126) 5.255 2.878 ( 3.321 0.000 -2.554) 4.189 2.915 ( 2.485 0.000 0.695) 2.581 3.923 ( -0.963 0.000 8.815) 8.868 3.925 ( -1.270 -0.000 7.893) 7.994 4.415 ( -0.452 0.000 -1.351) 1.424 4.495 ( -3.200 0.000 1.759) 3.651 4.766 ( 2.465 0.000 -3.656) 4.410 4.772 ( 2.168 0.000 -3.262) 3.917 5.377 ( 0.351 0.000 -8.419) 8.426 5.413 ( -0.721 0.000 -10.600) 10.624 5.752 ( 2.967 0.000 9.642) 10.088 5.852 ( -0.061 0.000 9.562) 9.563 6.740 ( -1.163 -0.000 -7.489) 7.579 6.753 ( -1.437 0.000 -6.872) 7.021 8.695 ( 2.107 0.000 2.248) 3.081 8.763 ( 0.184 0.000 4.166) 4.170 9.420 ( -0.222 0.000 -10.427) 10.429 9.468 ( -1.845 0.000 -11.659) 11.804 9.879 ( 2.129 0.000 10.476) 10.690 9.949 ( -0.132 0.000 10.076) 10.076 10.231 ( -0.652 0.000 0.056) 0.654 10.302 ( -2.741 0.000 2.178) 3.501 10.816 ( 1.486 0.000 1.395) 2.038 10.858 ( 0.357 0.000 2.698) 2.722 11.025 ( 1.212 0.000 -1.903) 2.257 11.068 ( -0.069 0.000 -0.625) 0.629 12.924 ( 1.657 -0.000 0.416) 1.709 12.926 ( 1.526 0.000 0.457) 1.593 13.102 ( -0.496 -0.000 -1.874) 1.939 13.121 ( -0.855 0.000 -1.788) 1.982 13.179 ( -0.745 0.000 2.162) 2.287 13.213 ( -1.468 0.000 2.700) 3.073 13.586 ( -0.244 -0.000 -4.566) 4.573 13.594 ( -0.505 0.000 -5.130) 5.155 13.730 ( 0.475 0.000 2.423) 2.469 13.766 ( -0.411 0.000 2.468) 2.502 13.838 ( -0.203 0.000 -0.703) 0.732 13.865 ( -0.835 -0.000 -0.000) 0.835 ======================= Grid point 76 (32/64) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -0.755 0.000 1.205) 1.422 0.598 ( 0.755 0.000 1.205) 1.422 0.749 ( -1.627 0.000 3.055) 3.462 0.749 ( 1.627 0.000 3.055) 3.462 0.943 ( -1.508 0.000 0.088) 1.510 0.943 ( 1.508 0.000 0.088) 1.510 1.132 ( -4.553 0.000 -0.214) 4.558 1.132 ( 4.553 0.000 -0.214) 4.558 1.183 ( -1.056 -0.000 -0.490) 1.164 1.183 ( 1.056 0.000 -0.490) 1.164 1.255 ( -0.915 0.000 2.199) 2.382 1.255 ( 0.915 0.000 2.199) 2.382 1.408 ( -1.028 0.000 -1.701) 1.987 1.408 ( 1.028 0.000 -1.701) 1.987 1.500 ( -1.193 0.000 -0.375) 1.250 1.500 ( 1.193 0.000 -0.375) 1.250 1.723 ( -1.258 -0.000 -0.905) 1.550 1.723 ( 1.258 -0.000 -0.905) 1.550 1.727 ( -2.521 0.000 1.336) 2.853 1.727 ( 2.521 0.000 1.336) 2.853 1.857 ( -2.850 0.000 2.529) 3.810 1.857 ( 2.850 0.000 2.529) 3.810 1.965 ( -0.537 0.000 1.807) 1.885 1.965 ( 0.537 0.000 1.807) 1.885 2.229 ( -0.754 0.000 0.822) 1.116 2.229 ( 0.754 0.000 0.822) 1.116 2.353 ( -0.232 0.000 -1.432) 1.450 2.353 ( 0.232 0.000 -1.432) 1.450 2.465 ( -0.998 0.000 0.418) 1.082 2.465 ( 0.998 0.000 0.418) 1.082 2.551 ( -0.046 0.000 -0.756) 0.758 2.551 ( 0.046 0.000 -0.756) 0.758 2.770 ( -1.510 0.000 -3.397) 3.718 2.770 ( 1.510 0.000 -3.397) 3.718 2.927 ( -1.222 0.000 -0.365) 1.276 2.927 ( 1.222 0.000 -0.365) 1.276 3.911 ( -0.044 0.000 8.657) 8.657 3.911 ( 0.044 0.000 8.657) 8.657 4.435 ( -2.204 0.000 0.170) 2.211 4.435 ( 2.204 0.000 0.170) 2.211 4.794 ( -0.166 0.000 -3.831) 3.834 4.794 ( 0.166 0.000 -3.831) 3.834 5.394 ( -1.045 0.000 -9.631) 9.688 5.394 ( 1.045 0.000 -9.631) 9.688 5.819 ( -2.869 0.000 9.938) 10.344 5.819 ( 2.869 0.000 9.938) 10.344 6.732 ( -0.403 0.000 -6.585) 6.597 6.732 ( 0.403 0.000 -6.585) 6.597 8.742 ( -2.007 0.000 2.313) 3.063 8.742 ( 2.007 0.000 2.313) 3.063 9.432 ( -1.306 0.000 -11.263) 11.338 9.432 ( 1.306 0.000 -11.263) 11.338 9.925 ( -1.948 0.000 10.851) 11.025 9.925 ( 1.948 0.000 10.851) 11.025 10.247 ( -2.054 0.000 2.147) 2.971 10.247 ( 2.054 0.000 2.147) 2.971 10.848 ( -1.227 0.000 1.546) 1.974 10.848 ( 1.227 0.000 1.546) 1.974 11.053 ( -1.234 0.000 -1.676) 2.082 11.053 ( 1.234 0.000 -1.676) 2.082 12.944 ( -0.048 0.000 -0.210) 0.216 12.944 ( 0.048 0.000 -0.210) 0.216 13.103 ( -0.624 0.000 -1.550) 1.671 13.103 ( 0.624 0.000 -1.550) 1.671 13.183 ( -1.077 0.000 2.805) 3.004 13.183 ( 1.077 0.000 2.805) 3.004 13.586 ( -0.204 0.000 -4.768) 4.773 13.586 ( 0.204 0.000 -4.768) 4.773 13.748 ( -1.054 0.000 2.670) 2.871 13.748 ( 1.054 0.000 2.670) 2.871 13.846 ( -0.821 0.000 -0.200) 0.845 13.846 ( 0.821 0.000 -0.200) 0.845 ======================= Grid point 98 (33/64) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 0.000 0.000 10.358) 10.358 0.677 ( 0.000 0.000 7.649) 7.649 0.751 ( 0.000 0.000 3.199) 3.199 0.828 ( 0.000 0.000 -0.862) 0.862 0.885 ( 0.000 0.000 -0.715) 0.715 0.999 ( 0.000 0.000 4.271) 4.271 1.003 ( 0.000 0.000 -3.337) 3.337 1.051 ( 0.000 0.000 0.679) 0.679 1.073 ( 0.000 0.000 2.526) 2.526 1.103 ( 0.000 0.000 1.850) 1.850 1.189 ( 0.000 0.000 -2.689) 2.689 1.238 ( 0.000 0.000 -5.729) 5.729 1.305 ( 0.000 0.000 3.966) 3.966 1.415 ( 0.000 0.000 -0.579) 0.579 1.532 ( 0.000 0.000 0.006) 0.006 1.553 ( 0.000 0.000 -0.654) 0.654 1.594 ( 0.000 0.000 1.176) 1.176 1.678 ( 0.000 0.000 15.172) 15.172 1.733 ( 0.000 0.000 15.735) 15.735 1.777 ( 0.000 0.000 -3.245) 3.245 1.829 ( 0.000 0.000 3.385) 3.385 2.161 ( 0.000 0.000 -1.727) 1.727 2.166 ( 0.000 0.000 -0.965) 0.965 2.219 ( 0.000 0.000 5.819) 5.819 2.244 ( 0.000 0.000 2.460) 2.460 2.291 ( 0.000 0.000 3.767) 3.767 2.292 ( 0.000 0.000 2.567) 2.567 2.299 ( 0.000 0.000 -8.118) 8.118 2.410 ( 0.000 0.000 -0.195) 0.195 2.536 ( 0.000 0.000 -0.719) 0.719 2.549 ( 0.000 0.000 -1.922) 1.922 2.576 ( 0.000 0.000 -0.039) 0.039 2.596 ( 0.000 0.000 0.460) 0.460 2.640 ( 0.000 0.000 -0.778) 0.778 2.682 ( 0.000 0.000 -9.446) 9.446 2.698 ( 0.000 0.000 -9.919) 9.919 4.190 ( 0.000 0.000 4.327) 4.327 4.219 ( 0.000 0.000 15.617) 15.617 4.415 ( 0.000 0.000 -5.108) 5.108 4.577 ( 0.000 0.000 6.317) 6.317 4.610 ( 0.000 0.000 -4.844) 4.844 4.703 ( 0.000 0.000 5.416) 5.416 5.094 ( 0.000 0.000 -9.577) 9.577 5.123 ( 0.000 0.000 -16.747) 16.747 5.990 ( 0.000 0.000 14.960) 14.960 6.056 ( 0.000 0.000 6.532) 6.532 6.356 ( 0.000 0.000 -6.788) 6.788 6.746 ( 0.000 0.000 -17.746) 17.746 8.767 ( 0.000 0.000 9.634) 9.634 8.888 ( 0.000 0.000 7.848) 7.848 9.234 ( 0.000 0.000 -11.078) 11.078 9.291 ( 0.000 0.000 -10.120) 10.120 10.046 ( 0.000 0.000 5.671) 5.671 10.046 ( 0.000 0.000 8.525) 8.525 10.173 ( 0.000 0.000 -0.589) 0.589 10.365 ( 0.000 0.000 -5.854) 5.854 10.878 ( 0.000 0.000 5.288) 5.288 10.907 ( 0.000 0.000 3.991) 3.991 11.013 ( 0.000 0.000 -0.694) 0.694 11.051 ( 0.000 0.000 -2.228) 2.228 12.892 ( 0.000 0.000 1.376) 1.376 12.973 ( 0.000 0.000 -2.043) 2.043 13.055 ( 0.000 0.000 2.189) 2.189 13.167 ( 0.000 0.000 -2.420) 2.420 13.244 ( 0.000 0.000 4.313) 4.313 13.293 ( 0.000 0.000 1.157) 1.157 13.372 ( 0.000 0.000 -2.464) 2.464 13.521 ( 0.000 0.000 -7.716) 7.716 13.732 ( 0.000 0.000 3.463) 3.463 13.782 ( 0.000 0.000 1.282) 1.282 13.877 ( 0.000 0.000 -2.855) 2.855 13.884 ( 0.000 0.000 -2.736) 2.736 ======================= Grid point 99 (34/64) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 5.116 0.000 6.830) 8.533 0.641 ( -1.072 0.000 6.261) 6.352 0.768 ( 0.833 0.000 4.620) 4.694 0.866 ( -0.239 0.000 1.184) 1.208 0.934 ( 7.073 0.000 -1.734) 7.282 1.015 ( -0.747 0.000 1.604) 1.770 1.018 ( 0.890 0.000 2.649) 2.794 1.052 ( 0.942 0.000 1.337) 1.636 1.066 ( 0.154 0.000 1.506) 1.513 1.109 ( 1.864 0.000 -3.138) 3.649 1.226 ( 2.359 0.000 -1.157) 2.627 1.245 ( 0.415 0.000 -2.241) 2.279 1.283 ( -2.150 0.000 3.053) 3.734 1.384 ( -2.414 0.000 -0.879) 2.569 1.428 ( -8.182 0.000 11.937) 14.472 1.560 ( -2.442 0.000 0.639) 2.524 1.586 ( 3.335 0.000 -0.689) 3.405 1.604 ( 4.200 0.000 -1.061) 4.332 1.738 ( -2.941 0.000 -4.202) 5.129 1.856 ( 1.724 0.000 1.815) 2.503 1.960 ( 3.828 0.000 7.466) 8.390 2.065 ( -8.166 0.000 -4.221) 9.193 2.122 ( 0.317 0.000 1.730) 1.759 2.188 ( -3.956 0.000 -0.315) 3.968 2.222 ( -4.545 0.000 -2.777) 5.326 2.254 ( 7.352 0.000 6.508) 9.818 2.274 ( -1.955 0.000 1.236) 2.313 2.362 ( -6.701 0.000 -7.023) 9.707 2.416 ( -3.299 0.000 -1.303) 3.547 2.485 ( 4.959 0.000 2.765) 5.678 2.540 ( 2.654 0.000 0.723) 2.751 2.561 ( -1.275 0.000 0.151) 1.284 2.596 ( 0.879 0.000 0.158) 0.893 2.678 ( 3.003 0.000 1.706) 3.454 2.695 ( 5.241 0.000 -2.234) 5.697 2.872 ( 5.998 0.000 -8.580) 10.469 4.166 ( -1.573 0.000 6.931) 7.107 4.215 ( -0.891 0.000 12.704) 12.735 4.406 ( -0.489 0.000 -5.189) 5.212 4.585 ( -2.208 0.000 -5.153) 5.607 4.588 ( 1.307 0.000 7.279) 7.396 4.721 ( 1.250 0.000 5.403) 5.545 5.110 ( 2.149 0.000 -11.182) 11.386 5.173 ( 3.409 0.000 -14.962) 15.346 5.994 ( 0.462 0.000 14.193) 14.201 6.054 ( -0.254 0.000 6.926) 6.930 6.369 ( 1.293 0.000 -7.070) 7.188 6.707 ( -3.601 0.000 -16.481) 16.870 8.761 ( 0.204 0.000 8.741) 8.743 8.908 ( 1.128 0.000 7.254) 7.341 9.222 ( -0.984 0.000 -11.478) 11.520 9.271 ( -1.717 0.000 -9.543) 9.696 10.068 ( 2.043 0.000 5.244) 5.628 10.075 ( 2.259 0.000 8.851) 9.135 10.167 ( -0.183 0.000 0.006) 0.183 10.360 ( -0.892 0.000 -3.822) 3.925 10.861 ( -0.212 0.000 4.346) 4.351 10.938 ( 1.469 0.000 3.075) 3.407 11.005 ( -0.673 0.000 -0.908) 1.131 11.040 ( -1.019 0.000 -2.043) 2.283 12.897 ( 0.466 0.000 1.265) 1.348 12.982 ( 0.931 0.000 -2.253) 2.438 13.033 ( -1.927 0.000 2.360) 3.047 13.151 ( -1.485 0.000 -2.616) 3.009 13.250 ( 0.552 0.000 4.308) 4.343 13.293 ( -0.047 0.000 1.770) 1.771 13.390 ( 1.641 0.000 -2.792) 3.239 13.518 ( -0.332 0.000 -7.263) 7.270 13.740 ( 0.756 0.000 3.245) 3.332 13.787 ( 0.498 0.000 1.119) 1.225 13.871 ( -0.587 0.000 -2.402) 2.473 13.872 ( -1.121 0.000 -2.090) 2.371 ======================= Grid point 100 (35/64) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 3.796 0.000 2.850) 4.747 0.705 ( 2.555 0.000 5.608) 6.163 0.765 ( -0.586 0.000 1.277) 1.405 0.918 ( 4.554 0.000 4.672) 6.525 0.922 ( -5.992 0.000 3.259) 6.821 1.031 ( 0.198 0.000 1.628) 1.640 1.058 ( 2.543 0.000 -0.448) 2.582 1.085 ( 1.572 0.000 1.893) 2.460 1.108 ( 3.852 0.000 -1.467) 4.122 1.175 ( 2.590 0.000 -4.680) 5.349 1.227 ( -0.779 0.000 -0.901) 1.191 1.229 ( -2.879 0.000 -0.665) 2.954 1.283 ( 2.019 0.000 1.787) 2.697 1.358 ( 0.269 0.000 0.380) 0.465 1.361 ( 1.513 0.000 -2.072) 2.565 1.517 ( -1.800 0.000 -2.074) 2.746 1.614 ( -0.739 0.000 -1.048) 1.282 1.697 ( 3.629 0.000 0.271) 3.639 1.725 ( 2.412 0.000 -0.791) 2.538 1.828 ( -5.283 0.000 -5.365) 7.529 1.932 ( -2.821 0.000 4.157) 5.024 1.948 ( -0.348 0.000 -2.233) 2.260 2.048 ( -11.526 0.000 -6.725) 13.344 2.103 ( -4.737 0.000 -3.113) 5.668 2.152 ( -0.800 0.000 -0.159) 0.816 2.220 ( 1.658 0.000 -2.261) 2.803 2.226 ( -2.515 0.000 2.610) 3.624 2.353 ( -1.894 0.000 -2.608) 3.223 2.513 ( 9.587 0.000 5.312) 10.961 2.516 ( -0.929 0.000 0.959) 1.335 2.563 ( -1.982 0.000 2.733) 3.376 2.620 ( 4.596 0.000 5.837) 7.429 2.666 ( 7.396 0.000 0.646) 7.424 2.729 ( 0.918 0.000 4.150) 4.250 2.772 ( 1.763 0.000 -2.972) 3.455 2.929 ( -0.365 0.000 -3.765) 3.783 4.142 ( -0.503 0.000 8.763) 8.777 4.183 ( -1.882 0.000 11.366) 11.520 4.412 ( 1.318 0.000 -5.195) 5.359 4.526 ( -3.204 0.000 -5.246) 6.147 4.635 ( 3.033 0.000 7.715) 8.290 4.733 ( -0.437 0.000 5.880) 5.896 5.173 ( 3.368 0.000 -11.972) 12.437 5.230 ( 1.558 0.000 -14.271) 14.356 6.008 ( 0.846 0.000 12.275) 12.304 6.045 ( -0.641 0.000 8.089) 8.114 6.413 ( 3.034 0.000 -8.144) 8.690 6.608 ( -5.447 0.000 -13.459) 14.520 8.792 ( 2.683 0.000 6.621) 7.144 8.909 ( -1.223 0.000 5.841) 5.968 9.202 ( -0.633 0.000 -11.535) 11.553 9.231 ( -1.850 0.000 -9.360) 9.541 10.117 ( 2.215 0.000 5.571) 5.995 10.124 ( 2.012 0.000 8.603) 8.835 10.182 ( 1.817 0.000 1.531) 2.376 10.317 ( -3.144 0.000 0.061) 3.145 10.880 ( 1.865 0.000 2.210) 2.892 10.950 ( -0.398 0.000 1.749) 1.794 10.991 ( -0.480 0.000 -1.313) 1.398 11.014 ( -1.354 0.000 -1.756) 2.217 12.912 ( 1.037 0.000 1.278) 1.646 12.986 ( -2.345 0.000 2.165) 3.191 13.011 ( 1.835 0.000 -2.700) 3.265 13.109 ( -2.405 0.000 -2.942) 3.800 13.265 ( 0.823 0.000 4.256) 4.335 13.290 ( -0.246 0.000 2.976) 2.987 13.433 ( 2.298 0.000 -3.725) 4.377 13.505 ( -0.906 0.000 -6.210) 6.276 13.763 ( 1.446 0.000 2.588) 2.965 13.803 ( 1.000 0.000 0.640) 1.188 13.840 ( -1.867 0.000 -0.472) 1.926 13.853 ( -1.087 0.000 -1.331) 1.718 ======================= Grid point 101 (36/64) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -1.592 0.000 4.043) 4.345 0.742 ( 1.592 0.000 4.043) 4.345 0.784 ( -6.630 0.000 0.823) 6.681 0.784 ( 6.630 0.000 0.823) 6.681 1.006 ( -2.871 0.000 2.606) 3.877 1.006 ( 2.871 0.000 2.606) 3.877 1.107 ( -2.304 0.000 1.034) 2.525 1.107 ( 2.304 0.000 1.034) 2.525 1.144 ( -4.126 0.000 0.455) 4.151 1.144 ( 4.126 0.000 0.455) 4.151 1.228 ( -1.102 0.000 -3.681) 3.842 1.228 ( 1.102 0.000 -3.681) 3.842 1.329 ( -3.634 0.000 -4.030) 5.427 1.329 ( 3.634 0.000 -4.030) 5.427 1.442 ( -5.174 0.000 -3.521) 6.258 1.442 ( 5.174 0.000 -3.521) 6.258 1.699 ( -7.090 0.000 0.631) 7.118 1.699 ( 7.090 0.000 0.631) 7.118 1.747 ( -2.315 0.000 -1.920) 3.008 1.747 ( 2.315 0.000 -1.920) 3.008 1.890 ( -0.328 0.000 -0.095) 0.341 1.890 ( 0.328 0.000 -0.095) 0.341 2.001 ( -4.484 0.000 -3.886) 5.934 2.001 ( 4.484 0.000 -3.886) 5.934 2.175 ( -2.208 0.000 2.161) 3.090 2.175 ( 2.208 0.000 2.161) 3.090 2.285 ( -3.681 0.000 -2.119) 4.248 2.285 ( 3.681 0.000 -2.119) 4.248 2.518 ( -1.409 0.000 2.356) 2.745 2.518 ( 1.409 0.000 2.356) 2.745 2.680 ( -5.530 0.000 -4.131) 6.902 2.680 ( 5.530 0.000 -4.131) 6.902 2.706 ( -2.943 0.000 6.142) 6.811 2.706 ( 2.943 0.000 6.142) 6.811 2.864 ( -5.622 0.000 2.029) 5.977 2.864 ( 5.622 0.000 2.029) 5.977 4.149 ( -1.122 0.000 10.431) 10.491 4.149 ( 1.122 0.000 10.431) 10.491 4.459 ( -2.997 0.000 -5.127) 5.938 4.459 ( 2.997 0.000 -5.127) 5.938 4.699 ( -2.674 0.000 6.834) 7.339 4.699 ( 2.674 0.000 6.834) 7.339 5.229 ( -1.622 0.000 -13.207) 13.307 5.229 ( 1.622 0.000 -13.207) 13.307 6.028 ( -0.942 0.000 9.987) 10.031 6.028 ( 0.942 0.000 9.987) 10.031 6.497 ( -4.886 0.000 -10.327) 11.424 6.497 ( 4.886 0.000 -10.327) 11.424 8.859 ( -3.279 0.000 5.283) 6.218 8.859 ( 3.279 0.000 5.283) 6.218 9.202 ( -0.708 0.000 -10.456) 10.480 9.202 ( 0.708 0.000 -10.456) 10.480 10.144 ( -0.210 0.000 7.161) 7.164 10.144 ( 0.210 0.000 7.161) 7.164 10.242 ( -3.636 0.000 2.104) 4.201 10.242 ( 3.636 0.000 2.104) 4.201 10.924 ( -1.947 0.000 1.212) 2.294 10.924 ( 1.947 0.000 1.212) 2.294 10.992 ( -0.587 0.000 -1.581) 1.686 10.992 ( 0.587 0.000 -1.581) 1.686 12.942 ( -1.814 0.000 1.658) 2.457 12.942 ( 1.814 0.000 1.658) 2.457 13.057 ( -2.458 0.000 -3.007) 3.883 13.057 ( 2.458 0.000 -3.007) 3.883 13.281 ( -0.636 0.000 3.887) 3.939 13.281 ( 0.636 0.000 3.887) 3.939 13.477 ( -1.781 0.000 -4.969) 5.278 13.477 ( 1.781 0.000 -4.969) 5.278 13.799 ( -1.940 0.000 1.325) 2.350 13.799 ( 1.940 0.000 1.325) 2.350 13.827 ( -1.266 0.000 -0.195) 1.281 13.827 ( 1.266 0.000 -0.195) 1.281 ======================= Grid point 105 (37/64) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 7.904 7.451) 10.862 0.677 ( 0.000 0.435 6.917) 6.931 0.773 ( 0.000 2.284 2.981) 3.755 0.821 ( 0.000 -0.479 1.483) 1.559 0.904 ( 0.000 1.457 0.067) 1.458 0.999 ( 0.000 -0.350 5.124) 5.136 1.014 ( 0.000 1.065 -2.540) 2.755 1.052 ( 0.000 -1.139 0.237) 1.163 1.082 ( 0.000 -0.534 2.254) 2.317 1.088 ( 0.000 1.495 1.484) 2.107 1.209 ( 0.000 1.345 -3.704) 3.941 1.248 ( 0.000 0.831 -5.621) 5.682 1.319 ( 0.000 1.502 4.094) 4.361 1.420 ( 0.000 0.922 0.168) 0.937 1.487 ( 0.000 -3.129 3.446) 4.655 1.571 ( 0.000 -0.149 1.763) 1.769 1.581 ( 0.000 -7.223 10.003) 12.338 1.620 ( 0.000 2.868 -1.313) 3.154 1.710 ( 0.000 3.136 8.421) 8.985 1.737 ( 0.000 -3.677 -1.710) 4.055 1.963 ( 0.000 2.092 -2.648) 3.375 2.119 ( 0.000 -5.664 4.309) 7.117 2.168 ( 0.000 4.550 3.879) 5.979 2.194 ( 0.000 -6.924 -2.902) 7.508 2.226 ( 0.000 2.324 0.573) 2.394 2.253 ( 0.000 -4.311 3.921) 5.827 2.279 ( 0.000 2.709 0.984) 2.882 2.328 ( 0.000 1.337 -1.933) 2.351 2.398 ( 0.000 -0.841 0.802) 1.163 2.543 ( 0.000 -1.881 -0.210) 1.892 2.557 ( 0.000 1.569 0.229) 1.585 2.558 ( 0.000 0.140 -0.371) 0.397 2.632 ( 0.000 2.104 -4.088) 4.598 2.633 ( 0.000 -0.448 -1.841) 1.895 2.700 ( 0.000 0.103 -5.176) 5.177 2.710 ( 0.000 2.037 -7.489) 7.761 4.186 ( 0.000 -0.325 5.355) 5.364 4.208 ( 0.000 -1.031 15.118) 15.153 4.433 ( 0.000 1.736 -5.375) 5.649 4.589 ( 0.000 1.384 6.665) 6.807 4.593 ( 0.000 -1.555 -4.575) 4.832 4.711 ( 0.000 0.610 5.256) 5.292 5.109 ( 0.000 1.562 -9.706) 9.831 5.142 ( 0.000 1.718 -16.087) 16.178 5.978 ( 0.000 -1.062 14.533) 14.572 6.038 ( 0.000 -1.838 7.115) 7.348 6.378 ( 0.000 2.282 -7.964) 8.284 6.718 ( 0.000 -2.953 -17.395) 17.644 8.777 ( 0.000 1.152 9.724) 9.792 8.887 ( 0.000 -0.174 7.938) 7.940 9.239 ( 0.000 0.496 -10.961) 10.973 9.287 ( 0.000 -0.346 -10.019) 10.025 10.043 ( 0.000 -0.285 5.766) 5.773 10.045 ( 0.000 -0.106 8.166) 8.167 10.183 ( 0.000 1.019 -1.115) 1.511 10.349 ( 0.000 -1.652 -5.621) 5.859 10.884 ( 0.000 0.565 5.105) 5.136 10.905 ( 0.000 -0.202 4.232) 4.237 11.013 ( 0.000 0.014 -0.554) 0.554 11.049 ( 0.000 -0.285 -2.005) 2.026 12.892 ( 0.000 0.090 1.757) 1.759 12.988 ( 0.000 1.527 -2.367) 2.817 13.026 ( 0.000 -2.649 2.751) 3.819 13.154 ( 0.000 -1.362 -2.740) 3.060 13.249 ( 0.000 0.534 4.142) 4.177 13.293 ( 0.000 -0.055 1.427) 1.428 13.395 ( 0.000 2.134 -3.124) 3.783 13.518 ( 0.000 -0.346 -7.522) 7.530 13.737 ( 0.000 0.543 3.301) 3.345 13.785 ( 0.000 0.276 1.080) 1.115 13.872 ( 0.000 -0.436 -2.665) 2.700 13.875 ( 0.000 -0.897 -2.318) 2.486 ======================= Grid point 106 (38/64) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -0.383 2.399 6.633) 7.064 0.671 ( 1.304 4.032 5.114) 6.641 0.782 ( 2.911 0.812 4.206) 5.179 0.859 ( -2.088 -0.310 0.917) 2.301 0.937 ( 4.664 -0.939 1.107) 4.885 0.972 ( 0.169 0.371 2.007) 2.048 1.030 ( -1.230 -2.163 1.249) 2.784 1.072 ( 1.701 1.574 1.182) 2.602 1.080 ( 2.868 1.999 -0.329) 3.511 1.129 ( 2.514 1.788 -1.698) 3.521 1.224 ( 0.718 -0.578 -2.466) 2.632 1.253 ( 0.412 0.336 -3.086) 3.131 1.298 ( -1.768 1.805 3.383) 4.222 1.379 ( -2.557 0.942 1.623) 3.172 1.450 ( -3.562 1.522 5.396) 6.643 1.553 ( -2.169 -1.484 2.295) 3.489 1.573 ( 3.625 -0.064 0.984) 3.756 1.640 ( 1.365 2.506 -1.105) 3.061 1.710 ( -1.148 -2.485 -3.781) 4.668 1.829 ( 5.139 -1.283 7.177) 8.920 1.926 ( -4.286 -4.369 -5.243) 8.059 2.036 ( -5.069 -2.600 3.477) 6.674 2.135 ( -0.659 -1.980 0.056) 2.088 2.165 ( -3.787 -1.004 -0.132) 3.920 2.212 ( -1.234 1.541 0.560) 2.052 2.247 ( 0.904 1.384 2.989) 3.416 2.299 ( -0.152 0.023 1.206) 1.216 2.369 ( 4.253 -1.802 -1.086) 4.745 2.423 ( -6.351 2.964 -4.769) 8.477 2.501 ( 0.255 0.140 1.694) 1.719 2.540 ( 2.951 1.186 0.538) 3.226 2.569 ( -1.025 0.850 -0.286) 1.362 2.602 ( 0.687 0.363 0.330) 0.844 2.649 ( 3.187 -1.294 -1.875) 3.918 2.745 ( 5.279 2.974 -0.600) 6.089 2.844 ( 4.743 -2.652 -6.293) 8.315 4.160 ( -1.564 -0.504 7.614) 7.790 4.208 ( -0.648 -0.596 12.688) 12.718 4.411 ( -1.414 0.430 -4.630) 4.860 4.562 ( -0.986 -0.454 -0.888) 1.402 4.631 ( 1.340 2.390 2.304) 3.580 4.715 ( 0.560 -0.505 5.511) 5.562 5.122 ( 1.502 1.213 -11.591) 11.750 5.175 ( 2.379 0.139 -14.296) 14.494 5.985 ( 0.719 -0.939 13.866) 13.916 6.043 ( 0.333 -1.004 7.555) 7.629 6.392 ( 1.353 2.324 -8.059) 8.495 6.685 ( -2.971 -2.263 -16.143) 16.570 8.769 ( -0.056 0.875 8.775) 8.818 8.903 ( 0.844 -0.475 7.274) 7.338 9.227 ( -1.016 0.451 -11.188) 11.243 9.267 ( -1.759 -0.382 -9.689) 9.854 10.064 ( 1.879 -0.779 7.326) 7.603 10.073 ( 2.273 0.292 6.637) 7.022 10.179 ( 0.060 1.165 -0.317) 1.209 10.350 ( -0.367 -1.036 -3.816) 3.971 10.864 ( -0.434 0.334 4.425) 4.459 10.931 ( 1.109 -0.557 3.240) 3.469 11.008 ( -0.450 0.114 -0.677) 0.821 11.038 ( -0.938 -0.115 -2.091) 2.294 12.899 ( 0.626 0.247 1.548) 1.688 12.992 ( 0.328 0.727 -1.780) 1.950 13.016 ( -0.875 -1.360 1.887) 2.485 13.140 ( -1.332 -1.185 -2.818) 3.335 13.251 ( 0.204 0.107 4.215) 4.222 13.293 ( -0.071 -0.022 2.029) 2.030 13.408 ( 1.254 1.728 -3.347) 3.970 13.514 ( -0.341 -0.354 -7.104) 7.121 13.744 ( 0.678 0.455 3.117) 3.222 13.791 ( 0.518 0.298 0.944) 1.118 13.862 ( -0.978 -0.802 -1.717) 2.133 13.870 ( -0.512 -0.294 -2.264) 2.340 ======================= Grid point 107 (39/64) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 0.850 -1.145 5.886) 6.056 0.715 ( 1.149 0.101 1.333) 1.763 0.798 ( -0.801 2.414 2.441) 3.525 0.864 ( 0.754 -3.506 1.157) 3.768 0.925 ( 0.651 0.184 3.876) 3.934 1.025 ( 0.437 -1.647 0.209) 1.717 1.064 ( 3.134 0.446 0.466) 3.199 1.087 ( 0.805 1.525 -0.491) 1.793 1.154 ( 0.568 0.827 -0.934) 1.371 1.172 ( -0.737 0.139 -0.890) 1.164 1.224 ( 0.648 -0.360 -0.708) 1.025 1.232 ( -0.261 1.252 -2.022) 2.393 1.309 ( 2.430 2.389 1.686) 3.802 1.374 ( 1.186 3.118 -0.029) 3.336 1.394 ( -0.245 2.606 -1.679) 3.110 1.496 ( -2.388 -1.752 -0.942) 3.108 1.626 ( 0.035 1.253 -0.405) 1.317 1.685 ( 5.285 -0.326 1.506) 5.505 1.738 ( 1.776 0.821 -0.413) 2.000 1.802 ( -4.225 -2.617 -5.276) 7.248 1.902 ( -0.040 -1.572 3.645) 3.969 1.961 ( -0.886 0.564 -0.651) 1.236 2.026 ( -7.875 -1.371 -2.356) 8.333 2.122 ( -2.728 -1.580 -1.046) 3.321 2.202 ( -5.646 5.347 -4.163) 8.820 2.232 ( -2.026 0.963 2.608) 3.440 2.239 ( 1.755 1.897 -1.885) 3.199 2.355 ( -1.533 0.014 -2.636) 3.049 2.451 ( 6.418 -3.857 5.168) 9.098 2.515 ( -0.370 -0.761 0.983) 1.297 2.564 ( -1.445 0.045 2.769) 3.123 2.615 ( 4.027 -1.705 -0.300) 4.383 2.662 ( 5.449 0.824 3.459) 6.506 2.711 ( 0.779 -0.621 0.409) 1.077 2.828 ( 2.673 3.485 -0.108) 4.393 2.896 ( 0.635 -3.124 -3.956) 5.080 4.139 ( -0.329 -0.304 8.972) 8.983 4.181 ( -1.728 -0.169 11.988) 12.113 4.405 ( 1.138 -0.635 -3.957) 4.166 4.522 ( -2.936 -0.295 -3.653) 4.695 4.663 ( 2.019 2.499 5.082) 6.012 4.725 ( -0.046 -0.678 4.813) 4.860 5.167 ( 2.430 -0.606 -12.623) 12.869 5.214 ( 0.990 -1.550 -13.563) 13.687 6.007 ( 1.306 -0.218 12.318) 12.389 6.046 ( -0.151 0.284 8.670) 8.676 6.435 ( 2.814 2.124 -8.677) 9.366 6.603 ( -4.557 -0.577 -13.221) 13.996 8.792 ( 2.215 0.028 6.743) 7.097 8.900 ( -1.351 -0.928 5.827) 6.053 9.205 ( -0.799 0.237 -11.242) 11.273 9.227 ( -1.793 -0.364 -9.671) 9.843 10.109 ( 2.182 -0.903 7.730) 8.083 10.122 ( 1.989 0.276 6.619) 6.917 10.199 ( 1.914 1.478 1.480) 2.835 10.319 ( -2.572 0.172 -0.231) 2.588 10.877 ( 1.527 -0.287 2.520) 2.961 10.938 ( -0.478 -0.955 1.899) 2.179 10.997 ( -0.491 0.092 -1.115) 1.222 11.015 ( -1.148 0.356 -2.222) 2.526 12.916 ( 1.077 0.453 1.331) 1.771 12.979 ( -1.612 -0.647 1.953) 2.613 13.019 ( 1.320 0.669 -2.620) 3.009 13.102 ( -2.136 -0.706 -2.984) 3.737 13.260 ( 0.718 -0.421 4.329) 4.409 13.289 ( -0.370 -0.158 3.172) 3.198 13.442 ( 1.816 0.824 -4.029) 4.495 13.502 ( -0.850 -0.312 -6.131) 6.197 13.765 ( 1.314 0.230 2.538) 2.867 13.806 ( 0.960 0.286 0.541) 1.138 13.834 ( -1.596 -0.516 -0.208) 1.690 13.854 ( -0.990 0.054 -1.351) 1.676 ======================= Grid point 108 (40/64) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -2.706 -2.892 3.568) 5.331 0.687 ( 2.706 -2.892 3.568) 5.331 0.827 ( -2.654 1.143 -1.142) 3.107 0.827 ( 2.654 1.143 -1.142) 3.107 0.994 ( -3.861 -1.505 1.820) 4.526 0.994 ( 3.861 -1.505 1.820) 4.526 1.109 ( -1.471 -0.703 3.019) 3.431 1.109 ( 1.471 -0.703 3.019) 3.431 1.119 ( -1.322 0.501 -0.840) 1.644 1.119 ( 1.322 0.501 -0.840) 1.644 1.252 ( -0.766 1.715 -2.022) 2.759 1.252 ( 0.766 1.715 -2.022) 2.759 1.342 ( -2.721 1.346 -2.282) 3.797 1.342 ( 2.721 1.346 -2.282) 3.797 1.457 ( -2.828 1.103 -2.503) 3.934 1.457 ( 2.828 1.103 -2.503) 3.934 1.700 ( -4.950 0.175 0.347) 4.965 1.700 ( 4.950 0.175 0.347) 4.965 1.762 ( -2.082 1.174 -0.688) 2.487 1.762 ( 2.082 1.174 -0.688) 2.487 1.893 ( -1.915 0.503 -0.356) 2.012 1.893 ( 1.915 0.503 -0.356) 2.012 2.010 ( -4.943 0.346 -3.833) 6.265 2.010 ( 4.943 0.346 -3.833) 6.265 2.188 ( -1.820 1.663 1.815) 3.061 2.188 ( 1.820 1.663 1.815) 3.061 2.298 ( -3.145 1.141 -2.353) 4.090 2.298 ( 3.145 1.141 -2.353) 4.090 2.511 ( -1.465 -0.878 2.508) 3.034 2.511 ( 1.465 -0.878 2.508) 3.034 2.621 ( -5.525 -4.077 3.669) 7.785 2.621 ( 5.525 -4.077 3.669) 7.785 2.713 ( -0.909 -0.318 -1.124) 1.480 2.713 ( 0.909 -0.318 -1.124) 1.480 2.879 ( -2.150 1.022 0.051) 2.381 2.879 ( 2.150 1.022 0.051) 2.381 4.148 ( -1.160 -0.025 10.903) 10.965 4.148 ( 1.160 -0.025 10.903) 10.965 4.454 ( -3.221 -0.572 -3.870) 5.067 4.454 ( 3.221 -0.572 -3.870) 5.067 4.706 ( -1.725 0.698 4.852) 5.197 4.706 ( 1.725 0.698 4.852) 5.197 5.210 ( -1.367 -1.890 -13.191) 13.395 5.210 ( 1.367 -1.890 -13.191) 13.395 6.034 ( -1.025 0.561 10.401) 10.466 6.034 ( 1.025 0.561 10.401) 10.466 6.509 ( -4.219 1.144 -10.384) 11.267 6.509 ( 4.219 1.144 -10.384) 11.267 8.851 ( -3.011 -0.785 5.400) 6.233 8.851 ( 3.011 -0.785 5.400) 6.233 9.201 ( -0.513 -0.126 -10.521) 10.534 9.201 ( 0.513 -0.126 -10.521) 10.534 10.140 ( -0.434 -0.320 7.494) 7.513 10.140 ( 0.434 -0.320 7.494) 7.513 10.254 ( -3.205 1.168 1.784) 3.850 10.254 ( 3.205 1.168 1.784) 3.850 10.914 ( -1.685 -0.870 1.549) 2.449 10.914 ( 1.685 -0.870 1.549) 2.449 10.996 ( -0.527 0.352 -1.933) 2.034 10.996 ( 0.527 0.352 -1.933) 2.034 12.944 ( -1.569 0.231 1.540) 2.211 12.944 ( 1.569 0.231 1.540) 2.211 13.056 ( -2.142 -0.074 -2.973) 3.665 13.056 ( 2.142 -0.074 -2.973) 3.665 13.277 ( -0.745 -0.418 4.038) 4.127 13.277 ( 0.745 -0.418 4.038) 4.127 13.478 ( -1.503 0.028 -5.028) 5.248 13.478 ( 1.503 0.028 -5.028) 5.248 13.797 ( -1.706 -0.144 1.433) 2.233 13.797 ( 1.706 -0.144 1.433) 2.233 13.831 ( -1.172 0.284 -0.296) 1.242 13.831 ( 1.172 0.284 -0.296) 1.242 ======================= Grid point 112 (41/64) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.000 2.826 7.601) 8.109 0.800 ( 0.000 6.047 1.071) 6.141 0.815 ( 0.000 1.685 7.527) 7.713 0.831 ( 0.000 3.528 1.734) 3.931 0.924 ( 0.000 0.488 0.397) 0.629 0.964 ( 0.000 -3.451 3.666) 5.035 1.030 ( 0.000 0.160 3.150) 3.154 1.035 ( 0.000 0.879 0.788) 1.181 1.093 ( 0.000 1.288 1.241) 1.789 1.128 ( 0.000 2.590 -1.508) 2.997 1.221 ( 0.000 -0.249 -4.422) 4.429 1.251 ( 0.000 -1.377 -5.096) 5.279 1.365 ( 0.000 3.566 3.584) 5.056 1.429 ( 0.000 -2.185 4.138) 4.680 1.462 ( 0.000 2.116 -1.574) 2.638 1.492 ( 0.000 -1.572 5.189) 5.422 1.554 ( 0.000 -2.833 2.164) 3.565 1.630 ( 0.000 -4.801 -1.854) 5.146 1.683 ( 0.000 3.182 -0.256) 3.192 1.817 ( 0.000 6.833 2.452) 7.260 1.891 ( 0.000 -6.637 -3.856) 7.676 2.014 ( 0.000 -4.481 1.465) 4.714 2.065 ( 0.000 -5.578 -2.787) 6.236 2.134 ( 0.000 -6.843 0.818) 6.891 2.262 ( 0.000 2.146 1.645) 2.704 2.320 ( 0.000 0.363 0.009) 0.363 2.329 ( 0.000 7.307 4.352) 8.505 2.360 ( 0.000 2.089 -2.027) 2.911 2.400 ( 0.000 1.742 3.200) 3.643 2.492 ( 0.000 -3.052 -0.533) 3.098 2.569 ( 0.000 0.837 -1.462) 1.684 2.584 ( 0.000 1.209 0.202) 1.226 2.624 ( 0.000 -0.638 -2.033) 2.131 2.644 ( 0.000 -0.906 -3.659) 3.770 2.707 ( 0.000 0.786 -0.163) 0.803 2.734 ( 0.000 0.237 -3.871) 3.879 4.180 ( 0.000 -0.273 7.781) 7.785 4.188 ( 0.000 -0.881 13.503) 13.532 4.472 ( 0.000 2.224 -5.300) 5.748 4.557 ( 0.000 -2.148 -4.640) 5.113 4.629 ( 0.000 2.711 6.970) 7.479 4.712 ( 0.000 -0.743 5.770) 5.818 5.146 ( 0.000 2.048 -10.459) 10.657 5.172 ( 0.000 1.135 -14.283) 14.328 5.959 ( 0.000 -0.696 13.243) 13.261 5.995 ( 0.000 -2.368 8.888) 9.198 6.442 ( 0.000 4.412 -10.893) 11.752 6.640 ( 0.000 -5.025 -16.226) 16.986 8.809 ( 0.000 2.107 9.458) 9.690 8.877 ( 0.000 -0.952 8.257) 8.312 9.251 ( 0.000 0.716 -10.557) 10.582 9.278 ( 0.000 -0.628 -9.908) 9.928 10.038 ( 0.000 -0.149 6.056) 6.057 10.042 ( 0.000 -0.227 7.375) 7.378 10.211 ( 0.000 1.984 -2.388) 3.105 10.307 ( 0.000 -2.628 -4.928) 5.585 10.895 ( 0.000 0.493 4.772) 4.798 10.902 ( 0.000 -0.081 4.523) 4.524 11.016 ( 0.000 0.360 -0.411) 0.546 11.040 ( 0.000 -0.628 -1.405) 1.539 12.900 ( 0.000 0.875 2.486) 2.635 12.972 ( 0.000 -2.816 3.236) 4.290 13.025 ( 0.000 2.309 -2.918) 3.721 13.119 ( 0.000 -2.288 -3.149) 3.892 13.263 ( 0.000 0.820 3.653) 3.744 13.289 ( 0.000 -0.404 2.106) 2.144 13.441 ( 0.000 2.475 -4.600) 5.223 13.506 ( 0.000 -0.915 -6.969) 7.029 13.753 ( 0.000 1.103 2.711) 2.927 13.789 ( 0.000 -0.109 0.845) 0.852 13.856 ( 0.000 -0.863 -1.477) 1.711 13.862 ( 0.000 -0.667 -2.142) 2.244 ======================= Grid point 113 (42/64) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -3.745 2.442 5.852) 7.364 0.749 ( 0.397 0.701 4.704) 4.772 0.793 ( -0.939 3.444 3.213) 4.803 0.873 ( -0.978 1.682 1.281) 2.330 0.924 ( 0.666 -0.344 1.811) 1.960 0.977 ( 1.652 -1.905 -0.193) 2.529 1.000 ( 0.155 0.076 0.420) 0.454 1.097 ( 3.479 0.982 2.109) 4.185 1.101 ( 0.810 0.475 0.442) 1.038 1.166 ( 0.159 0.218 -0.419) 0.499 1.204 ( 1.507 -0.166 -3.397) 3.720 1.242 ( -0.607 -0.986 -2.531) 2.783 1.359 ( -0.131 4.564 2.490) 5.201 1.436 ( -0.102 4.168 -1.142) 4.323 1.467 ( 1.396 -0.150 1.449) 2.018 1.519 ( -1.119 -0.918 2.723) 3.084 1.578 ( 3.546 -0.175 3.686) 5.118 1.631 ( 0.686 -3.018 -1.840) 3.601 1.711 ( 2.562 2.531 0.535) 3.641 1.824 ( -4.922 -3.818 -6.591) 9.069 1.853 ( 2.114 2.388 3.139) 4.475 1.948 ( -1.155 -5.679 4.755) 7.496 2.052 ( -3.101 -5.046 -1.787) 6.187 2.170 ( -2.530 -1.800 5.866) 6.638 2.254 ( 0.796 2.926 -2.441) 3.892 2.266 ( 0.426 -0.394 1.714) 1.810 2.302 ( -1.637 2.254 1.010) 2.963 2.350 ( 0.325 -0.284 -1.583) 1.641 2.471 ( -3.746 1.635 -4.772) 6.283 2.496 ( -0.823 -0.222 2.334) 2.484 2.567 ( 5.166 1.133 1.177) 5.418 2.592 ( 1.559 1.299 -3.157) 3.753 2.606 ( -0.319 0.114 0.945) 1.004 2.634 ( 0.587 -0.334 -4.138) 4.193 2.752 ( 3.536 -3.283 -1.535) 5.063 2.821 ( 4.509 1.449 -0.220) 4.741 4.151 ( -1.510 -0.368 8.802) 8.939 4.196 ( -0.221 -0.556 12.797) 12.811 4.419 ( -2.872 0.419 -3.498) 4.545 4.564 ( -0.817 0.368 -3.281) 3.401 4.665 ( 2.611 0.988 3.731) 4.660 4.709 ( -0.071 -0.011 5.152) 5.153 5.147 ( 0.129 1.206 -12.550) 12.609 5.177 ( 0.364 0.031 -12.658) 12.663 5.963 ( 0.920 -1.215 12.982) 13.071 6.025 ( 2.011 -0.729 9.204) 9.449 6.453 ( 1.094 4.063 -10.514) 11.324 6.625 ( -1.443 -4.024 -15.072) 15.667 8.791 ( -0.850 1.291 8.701) 8.837 8.891 ( 0.502 -0.755 7.392) 7.447 9.235 ( -1.287 0.383 -10.233) 10.321 9.259 ( -1.658 -0.396 -10.386) 10.525 10.048 ( 1.559 -0.704 8.034) 8.214 10.080 ( 2.552 0.339 5.909) 6.445 10.207 ( 0.108 1.611 -1.270) 2.054 10.323 ( 0.850 -1.623 -3.684) 4.115 10.872 ( -0.793 0.436 4.564) 4.653 10.922 ( 0.630 -0.383 3.509) 3.585 11.005 ( -0.825 -0.336 -0.462) 1.004 11.039 ( -0.273 0.140 -1.992) 2.015 12.909 ( 0.783 0.892 2.126) 2.435 12.970 ( -0.162 -2.130 2.699) 3.442 13.027 ( 0.190 1.830 -2.790) 3.342 13.109 ( -0.894 -1.977 -3.114) 3.795 13.255 ( -0.453 0.316 3.836) 3.876 13.291 ( 0.010 -0.138 2.669) 2.673 13.446 ( 0.503 2.045 -4.611) 5.070 13.503 ( -0.306 -0.862 -6.629) 6.692 13.757 ( 0.458 0.921 2.651) 2.844 13.795 ( 0.554 -0.049 0.752) 0.935 13.845 ( -0.823 -0.778 -0.997) 1.509 13.862 ( -0.144 -0.440 -1.884) 1.940 ======================= Grid point 114 (43/64) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -1.145 0.717 5.539) 5.702 0.706 ( -3.196 -1.556 2.406) 4.293 0.785 ( 0.223 -0.851 0.930) 1.280 0.854 ( -2.332 -0.521 -2.638) 3.559 0.938 ( 1.847 1.304 3.264) 3.971 0.991 ( -0.287 -1.804 0.231) 1.841 1.055 ( 3.145 -1.195 -1.302) 3.608 1.091 ( -0.171 -0.018 -1.337) 1.348 1.136 ( 0.474 -0.705 -0.329) 0.911 1.204 ( -1.772 0.988 0.942) 2.237 1.219 ( 4.000 -0.029 1.000) 4.123 1.259 ( 1.330 1.701 -1.035) 2.394 1.377 ( 1.219 4.315 0.556) 4.519 1.423 ( -2.796 -0.168 0.239) 2.811 1.452 ( -1.057 3.166 -1.979) 3.880 1.493 ( 0.542 2.106 0.185) 2.182 1.664 ( 2.474 3.087 0.552) 3.995 1.692 ( 5.755 0.928 3.635) 6.870 1.737 ( -2.155 -2.619 -3.081) 4.582 1.762 ( 1.824 0.650 0.514) 2.003 1.887 ( 0.531 0.011 2.098) 2.165 1.946 ( -0.175 -3.137 2.641) 4.104 1.980 ( -3.263 -2.713 -2.056) 4.715 2.098 ( -3.120 -0.785 2.964) 4.375 2.249 ( -2.244 -0.040 0.125) 2.248 2.264 ( -1.904 1.968 1.540) 3.142 2.282 ( 1.533 2.137 -1.578) 3.067 2.347 ( -1.455 -0.936 -2.660) 3.174 2.418 ( 1.553 0.299 -1.458) 2.151 2.507 ( 0.087 0.586 0.473) 0.758 2.566 ( -2.114 0.080 2.147) 3.014 2.592 ( 2.164 -0.344 -1.005) 2.410 2.670 ( 2.542 -0.619 2.729) 3.781 2.702 ( 0.225 -0.143 -0.915) 0.953 2.809 ( 4.027 -4.172 -5.805) 8.205 2.893 ( 1.853 2.038 -0.678) 2.837 4.134 ( -0.003 -0.179 9.679) 9.680 4.179 ( -1.312 -0.029 13.059) 13.124 4.394 ( 0.672 -0.431 -2.298) 2.432 4.516 ( -3.386 -0.344 -1.866) 3.881 4.708 ( 1.286 1.319 1.798) 2.574 4.715 ( 0.560 0.286 2.681) 2.754 5.154 ( 0.558 -0.611 -13.715) 13.740 5.181 ( -0.145 -1.699 -12.295) 12.413 6.000 ( 2.353 -0.463 12.494) 12.722 6.056 ( 0.643 0.620 9.813) 9.854 6.486 ( 1.954 3.005 -9.979) 10.604 6.584 ( -2.350 -1.554 -12.537) 12.850 8.793 ( 1.169 0.148 6.979) 7.078 8.880 ( -1.552 -0.962 5.873) 6.150 9.208 ( -1.097 -0.054 -10.131) 10.191 9.221 ( -1.678 -0.159 -10.889) 11.019 10.094 ( 2.494 -0.598 8.585) 8.960 10.129 ( 1.671 0.312 6.654) 6.867 10.228 ( 1.864 1.359 0.820) 2.449 10.321 ( -1.256 -0.051 -0.799) 1.490 10.872 ( 0.769 -0.220 3.157) 3.256 10.922 ( -0.664 -0.654 2.285) 2.467 10.992 ( -0.206 -0.401 -1.346) 1.420 11.025 ( -0.999 0.518 -2.654) 2.882 12.929 ( 1.022 0.815 1.463) 1.962 12.964 ( -0.496 -0.905 1.810) 2.083 13.035 ( 0.585 0.998 -2.769) 3.001 13.084 ( -1.406 -1.158 -3.041) 3.545 13.253 ( 0.363 -0.287 4.388) 4.412 13.285 ( -0.607 -0.172 3.602) 3.657 13.460 ( 0.835 1.034 -4.732) 4.916 13.494 ( -0.611 -0.614 -5.865) 5.929 13.772 ( 0.941 0.486 2.341) 2.570 13.808 ( 0.477 -0.243 0.701) 0.882 13.826 ( -0.670 -0.118 -0.106) 0.689 13.854 ( -0.672 -0.064 -1.232) 1.405 ======================= Grid point 115 (44/64) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -1.858 -1.058 3.194) 3.843 0.650 ( 1.858 -1.058 3.194) 3.843 0.806 ( -1.758 -2.442 -2.134) 3.689 0.806 ( 1.758 -2.442 -2.134) 3.689 0.967 ( -1.183 -0.762 2.132) 2.555 0.967 ( 1.183 -0.762 2.132) 2.555 1.115 ( -1.591 -0.606 -3.078) 3.517 1.115 ( 1.591 -0.606 -3.078) 3.517 1.139 ( -2.648 2.467 2.711) 4.521 1.139 ( 2.648 2.467 2.711) 4.521 1.277 ( -0.403 0.656 -1.152) 1.386 1.277 ( 0.403 0.656 -1.152) 1.386 1.377 ( -0.309 1.805 1.122) 2.148 1.377 ( 0.309 1.805 1.122) 2.148 1.478 ( -1.878 1.398 -1.343) 2.699 1.478 ( 1.878 1.398 -1.343) 2.699 1.709 ( -1.312 0.898 1.032) 1.896 1.709 ( 1.312 0.898 1.032) 1.896 1.779 ( -1.412 0.619 1.788) 2.361 1.779 ( 1.412 0.619 1.788) 2.361 1.901 ( -1.979 -0.146 -0.196) 1.994 1.901 ( 1.979 -0.146 -0.196) 1.994 2.004 ( -4.856 -0.639 -1.720) 5.191 2.004 ( 4.856 -0.639 -1.720) 5.191 2.231 ( -0.994 2.141 0.696) 2.461 2.231 ( 0.994 2.141 0.696) 2.461 2.317 ( -1.646 0.518 -2.095) 2.714 2.317 ( 1.646 0.518 -2.095) 2.714 2.485 ( -2.805 -1.414 2.698) 4.141 2.485 ( 2.805 -1.414 2.698) 4.141 2.572 ( -4.397 -0.647 4.187) 6.105 2.572 ( 4.397 -0.647 4.187) 6.105 2.695 ( -1.707 -1.361 -3.347) 3.996 2.695 ( 1.707 -1.361 -3.347) 3.996 2.888 ( -2.357 -0.080 -3.107) 3.900 2.888 ( 2.357 -0.080 -3.107) 3.900 4.149 ( -1.301 0.140 11.817) 11.890 4.149 ( 1.301 0.140 11.817) 11.890 4.441 ( -3.408 -0.687 -1.794) 3.912 4.441 ( 3.408 -0.687 -1.794) 3.912 4.722 ( -0.128 0.803 1.385) 1.606 4.722 ( 0.128 0.803 1.385) 1.606 5.170 ( -0.819 -1.966 -13.183) 13.354 5.170 ( 0.819 -1.966 -13.183) 13.354 6.045 ( -1.617 0.565 11.201) 11.331 6.045 ( 1.617 0.565 11.201) 11.331 6.532 ( -2.456 1.109 -10.497) 10.838 6.532 ( 2.456 1.109 -10.497) 10.838 8.835 ( -2.454 -0.768 5.635) 6.194 8.835 ( 2.454 -0.768 5.635) 6.194 9.198 ( -0.324 -0.147 -10.641) 10.646 9.198 ( 0.324 -0.147 -10.641) 10.646 10.136 ( -1.079 -0.163 8.071) 8.144 10.136 ( 1.079 -0.163 8.071) 8.144 10.277 ( -2.577 1.022 1.221) 3.029 10.277 ( 2.577 1.022 1.221) 3.029 10.897 ( -1.452 -0.751 2.081) 2.646 10.897 ( 1.452 -0.751 2.081) 2.646 11.002 ( -1.047 0.228 -2.494) 2.715 11.002 ( 1.047 0.228 -2.494) 2.715 12.949 ( -0.901 0.252 1.280) 1.585 12.949 ( 0.901 0.252 1.280) 1.585 13.055 ( -1.295 -0.085 -2.892) 3.170 13.055 ( 1.295 -0.085 -2.892) 3.170 13.268 ( -0.924 -0.419 4.346) 4.463 13.268 ( 0.924 -0.419 4.346) 4.463 13.478 ( -0.831 0.022 -5.142) 5.209 13.478 ( 0.831 0.022 -5.142) 5.209 13.795 ( -1.165 -0.099 1.616) 1.995 13.795 ( 1.165 -0.099 1.616) 1.995 13.836 ( -0.953 0.238 -0.465) 1.087 13.836 ( 0.953 0.238 -0.465) 1.087 ======================= Grid point 119 (45/64) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 -3.248 9.176) 9.734 0.771 ( 0.000 3.248 9.176) 9.734 0.896 ( 0.000 -2.777 1.082) 2.981 0.896 ( 0.000 2.777 1.082) 2.981 0.913 ( 0.000 -1.931 -0.425) 1.977 0.913 ( 0.000 1.931 -0.425) 1.977 1.041 ( 0.000 -0.071 3.306) 3.307 1.041 ( 0.000 0.071 3.306) 3.307 1.146 ( 0.000 -2.804 1.379) 3.125 1.146 ( 0.000 2.804 1.379) 3.125 1.208 ( 0.000 -0.003 -6.150) 6.150 1.208 ( 0.000 0.003 -6.150) 6.150 1.428 ( 0.000 -1.594 1.582) 2.246 1.428 ( 0.000 1.594 1.582) 2.246 1.457 ( 0.000 -5.584 2.318) 6.046 1.457 ( 0.000 5.584 2.318) 6.046 1.554 ( 0.000 -3.867 -0.483) 3.897 1.554 ( 0.000 3.867 -0.483) 3.897 1.769 ( 0.000 -5.717 -0.819) 5.776 1.769 ( 0.000 5.717 -0.819) 5.776 1.939 ( 0.000 -4.833 -1.249) 4.992 1.939 ( 0.000 4.833 -1.249) 4.992 2.025 ( 0.000 -1.600 0.564) 1.697 2.025 ( 0.000 1.600 0.564) 1.697 2.300 ( 0.000 -1.805 0.710) 1.940 2.300 ( 0.000 1.805 0.710) 1.940 2.395 ( 0.000 -0.232 -0.178) 0.293 2.395 ( 0.000 0.232 -0.178) 0.293 2.443 ( 0.000 -1.293 0.766) 1.503 2.443 ( 0.000 1.293 0.766) 1.503 2.591 ( 0.000 -0.872 -1.842) 2.038 2.591 ( 0.000 0.872 -1.842) 2.038 2.619 ( 0.000 -0.317 -0.290) 0.429 2.619 ( 0.000 0.317 -0.290) 0.429 2.724 ( 0.000 -0.318 -0.608) 0.686 2.724 ( 0.000 0.318 -0.608) 0.686 4.178 ( 0.000 -0.044 10.818) 10.818 4.178 ( 0.000 0.044 10.818) 10.818 4.515 ( 0.000 -1.630 -4.940) 5.202 4.515 ( 0.000 1.630 -4.940) 5.202 4.681 ( 0.000 -2.360 6.611) 7.019 4.681 ( 0.000 2.360 6.611) 7.019 5.176 ( 0.000 -0.801 -12.119) 12.145 5.176 ( 0.000 0.801 -12.119) 12.145 5.961 ( 0.000 -0.753 11.205) 11.230 5.961 ( 0.000 0.753 11.205) 11.230 6.538 ( 0.000 -5.539 -14.011) 15.066 6.538 ( 0.000 5.539 -14.011) 15.066 8.849 ( 0.000 -1.698 8.828) 8.989 8.849 ( 0.000 1.698 8.828) 8.989 9.265 ( 0.000 -0.716 -10.093) 10.119 9.265 ( 0.000 0.716 -10.093) 10.119 10.038 ( 0.000 -0.034 6.592) 6.592 10.038 ( 0.000 0.034 6.592) 6.592 10.256 ( 0.000 -2.469 -3.801) 4.533 10.256 ( 0.000 2.469 -3.801) 4.533 10.900 ( 0.000 -0.023 4.619) 4.619 10.900 ( 0.000 0.023 4.619) 4.619 11.027 ( 0.000 -0.573 -0.724) 0.923 11.027 ( 0.000 0.573 -0.724) 0.923 12.926 ( 0.000 -1.940 3.076) 3.637 12.926 ( 0.000 1.940 3.076) 3.637 13.072 ( 0.000 -2.552 -3.229) 4.116 13.072 ( 0.000 2.552 -3.229) 4.116 13.278 ( 0.000 -0.653 2.924) 2.996 13.278 ( 0.000 0.653 2.924) 2.996 13.481 ( 0.000 -1.761 -6.022) 6.274 13.481 ( 0.000 1.761 -6.022) 6.274 13.776 ( 0.000 -1.155 1.608) 1.980 13.776 ( 0.000 1.155 1.608) 1.980 13.851 ( 0.000 -0.245 -1.490) 1.510 13.851 ( 0.000 0.245 -1.490) 1.510 ======================= Grid point 121 (46/64) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -3.405 0.000 5.637) 6.585 0.734 ( -3.142 -0.000 6.470) 7.193 0.869 ( -3.510 0.000 0.006) 3.510 0.897 ( -2.086 -0.000 -0.739) 2.213 0.907 ( 3.490 0.000 2.118) 4.082 0.947 ( 1.609 0.000 0.023) 1.609 0.995 ( -1.014 0.000 -0.328) 1.066 1.104 ( 0.198 0.000 0.916) 0.937 1.123 ( 2.919 -0.000 2.255) 3.689 1.125 ( -1.746 0.000 1.357) 2.211 1.227 ( -0.520 -0.197 -3.697) 3.739 1.227 ( 3.881 0.197 -0.071) 3.887 1.432 ( -0.255 -0.000 1.678) 1.698 1.453 ( 1.385 0.000 1.607) 2.121 1.493 ( 2.394 0.000 0.022) 2.394 1.508 ( -1.953 0.000 -0.461) 2.007 1.563 ( 7.064 0.000 -1.037) 7.140 1.598 ( 3.649 0.000 2.842) 4.626 1.745 ( -2.511 0.000 -7.141) 7.569 1.783 ( 0.806 -0.000 2.756) 2.871 1.862 ( -2.747 0.000 1.490) 3.125 1.947 ( -0.234 -0.000 2.508) 2.519 1.953 ( -1.498 0.000 -1.119) 1.870 2.138 ( 0.799 0.000 6.397) 6.447 2.265 ( -1.932 0.000 0.909) 2.135 2.283 ( 0.677 0.000 -1.024) 1.228 2.337 ( -2.474 0.000 -0.178) 2.481 2.345 ( -1.403 0.000 -2.095) 2.522 2.485 ( -4.995 0.000 -5.794) 7.649 2.495 ( 1.400 0.000 2.966) 3.280 2.578 ( 5.338 0.000 2.222) 5.782 2.606 ( 5.059 0.000 -9.924) 11.139 2.608 ( 0.093 0.000 1.333) 1.337 2.634 ( -3.364 0.000 -2.190) 4.014 2.703 ( 1.637 0.000 3.847) 4.181 2.840 ( 5.380 0.000 -0.247) 5.386 4.148 ( -1.457 0.000 9.312) 9.425 4.191 ( -0.023 0.000 12.935) 12.935 4.424 ( -3.466 0.000 -3.015) 4.594 4.568 ( -0.612 0.000 -4.518) 4.559 4.672 ( 1.291 0.000 5.067) 5.229 4.711 ( 1.319 0.000 4.399) 4.593 5.160 ( -0.798 0.000 -13.497) 13.520 5.176 ( -0.420 0.000 -11.308) 11.316 5.950 ( 0.991 0.000 12.644) 12.683 6.018 ( 2.956 0.000 9.979) 10.408 6.530 ( -0.152 0.000 -13.021) 13.022 6.548 ( 0.396 -0.000 -13.273) 13.279 8.807 ( -1.542 0.000 8.595) 8.732 8.881 ( 0.613 0.000 7.507) 7.532 9.239 ( -1.704 0.000 -9.190) 9.346 9.254 ( -1.340 0.000 -11.320) 11.399 10.041 ( 1.460 0.000 8.182) 8.312 10.083 ( 2.687 0.000 5.792) 6.385 10.227 ( -0.345 0.000 -1.882) 1.913 10.302 ( 1.869 0.000 -3.500) 3.968 10.877 ( -0.919 0.000 4.636) 4.726 10.918 ( 0.442 0.000 3.616) 3.643 11.001 ( -1.172 0.000 -0.455) 1.257 11.041 ( 0.121 0.000 -1.866) 1.870 12.933 ( 0.579 -0.000 2.753) 2.813 12.933 ( 0.577 0.000 2.467) 2.534 13.061 ( -0.621 -0.000 -3.019) 3.082 13.074 ( -0.160 0.000 -3.260) 3.264 13.259 ( -0.827 0.000 3.487) 3.584 13.289 ( 0.162 0.000 3.121) 3.125 13.478 ( -0.128 0.000 -5.949) 5.950 13.483 ( -0.016 -0.000 -5.687) 5.687 13.772 ( 0.071 0.000 2.051) 2.052 13.789 ( 0.774 0.000 1.147) 1.384 13.838 ( -0.687 0.000 -0.916) 1.145 13.857 ( 0.066 0.000 -1.526) 1.528 ======================= Grid point 123 (47/64) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -2.279 0.000 4.538) 5.078 0.670 ( -2.515 -0.000 3.332) 4.175 0.801 ( -2.455 0.000 0.112) 2.458 0.819 ( -3.655 -0.000 -2.974) 4.712 0.958 ( 0.291 0.000 1.454) 1.483 0.970 ( 0.665 -0.000 1.252) 1.418 1.043 ( 3.647 0.000 -1.517) 3.950 1.100 ( 1.355 -0.000 -4.886) 5.071 1.123 ( 1.039 0.000 4.055) 4.186 1.210 ( -1.320 0.000 0.167) 1.330 1.219 ( 4.700 0.000 1.876) 5.061 1.283 ( 1.117 0.000 -1.028) 1.518 1.410 ( -3.702 0.000 1.268) 3.914 1.430 ( -0.588 -0.000 0.384) 0.702 1.501 ( -0.532 0.000 -1.493) 1.585 1.502 ( 0.284 0.000 -0.968) 1.009 1.699 ( -0.467 -0.000 -2.991) 3.027 1.700 ( 4.523 0.000 4.407) 6.315 1.719 ( 6.721 0.000 -0.249) 6.725 1.787 ( -0.815 0.000 4.376) 4.451 1.864 ( 1.520 0.000 0.997) 1.818 1.929 ( -1.767 0.000 3.615) 4.023 1.931 ( -0.002 -0.000 -2.096) 2.096 2.089 ( -2.856 0.000 5.185) 5.919 2.241 ( -0.291 0.000 1.281) 1.314 2.286 ( -2.086 0.000 1.133) 2.374 2.317 ( -0.058 -0.000 -2.073) 2.073 2.325 ( -0.580 0.000 -2.143) 2.220 2.424 ( -0.017 0.000 -3.534) 3.534 2.535 ( 1.532 -0.000 -1.941) 2.472 2.556 ( -3.489 0.000 2.628) 4.368 2.593 ( 2.143 0.000 -2.105) 3.004 2.652 ( -1.163 0.000 6.449) 6.553 2.703 ( -0.261 0.000 -1.892) 1.910 2.763 ( 7.439 0.000 -7.991) 10.918 2.914 ( 1.183 0.000 -1.618) 2.005 4.132 ( 0.165 0.000 10.120) 10.121 4.179 ( -1.061 0.000 13.577) 13.618 4.390 ( 0.378 0.000 -1.756) 1.796 4.512 ( -3.771 0.000 -1.089) 3.925 4.709 ( 1.527 0.000 0.418) 1.583 4.731 ( 0.497 0.000 1.618) 1.692 5.148 ( -0.291 0.000 -14.022) 14.025 5.162 ( -0.813 0.000 -11.863) 11.891 5.995 ( 2.927 0.000 12.778) 13.109 6.063 ( 0.967 0.000 10.216) 10.262 6.533 ( 0.383 0.000 -11.234) 11.240 6.551 ( -0.106 0.000 -11.599) 11.599 8.796 ( 0.563 0.000 7.099) 7.121 8.870 ( -1.594 0.000 5.919) 6.130 9.206 ( -1.196 0.000 -9.575) 9.650 9.220 ( -1.656 0.000 -11.526) 11.644 10.088 ( 2.666 0.000 8.921) 9.311 10.132 ( 1.529 0.000 6.777) 6.947 10.242 ( 1.658 0.000 0.481) 1.726 10.319 ( -0.434 0.000 -1.091) 1.174 10.870 ( 0.347 0.000 3.480) 3.497 10.915 ( -0.782 0.000 2.462) 2.583 10.987 ( 0.074 0.000 -1.510) 1.512 11.031 ( -1.023 0.000 -2.820) 2.999 12.946 ( 0.528 0.000 1.750) 1.828 12.946 ( 0.520 -0.000 1.516) 1.602 13.051 ( -0.233 0.000 -2.779) 2.789 13.066 ( -0.583 0.000 -3.116) 3.170 13.250 ( 0.131 0.000 4.359) 4.361 13.283 ( -0.717 0.000 3.846) 3.912 13.477 ( 0.020 0.000 -5.545) 5.545 13.481 ( -0.128 -0.000 -5.265) 5.267 13.779 ( 0.584 0.000 2.130) 2.209 13.803 ( 0.250 0.000 1.113) 1.141 13.827 ( -0.086 0.000 -0.358) 0.369 13.853 ( -0.481 0.000 -1.090) 1.191 ======================= Grid point 125 (48/64) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -0.102 0.000 2.987) 2.989 0.641 ( 0.102 0.000 2.987) 2.989 0.777 ( -0.322 0.000 -0.894) 0.950 0.777 ( 0.322 0.000 -0.894) 0.950 0.962 ( -0.356 0.000 1.729) 1.765 0.962 ( 0.356 0.000 1.729) 1.765 1.107 ( -1.797 0.000 -4.290) 4.651 1.107 ( 1.797 0.000 -4.290) 4.651 1.167 ( -2.698 0.000 1.935) 3.320 1.167 ( 2.698 0.000 1.935) 3.320 1.281 ( -1.028 0.000 -0.529) 1.156 1.281 ( 1.028 0.000 -0.529) 1.156 1.393 ( -2.219 0.000 1.494) 2.675 1.393 ( 2.219 0.000 1.494) 2.675 1.498 ( -0.310 0.000 -1.250) 1.288 1.498 ( 0.310 0.000 -1.250) 1.288 1.724 ( -1.940 0.000 2.102) 2.861 1.724 ( 1.940 0.000 2.102) 2.861 1.786 ( -0.526 0.000 2.833) 2.881 1.786 ( 0.526 0.000 2.833) 2.881 1.890 ( -1.507 0.000 0.926) 1.769 1.890 ( 1.507 0.000 0.926) 1.769 1.999 ( -5.560 0.000 -0.589) 5.591 1.999 ( 5.560 0.000 -0.589) 5.591 2.251 ( -1.171 0.000 1.196) 1.674 2.251 ( 1.171 0.000 1.196) 1.674 2.319 ( -0.143 0.000 -1.591) 1.597 2.319 ( 0.143 0.000 -1.591) 1.597 2.473 ( -4.047 0.000 1.650) 4.371 2.473 ( 4.047 0.000 1.650) 4.371 2.576 ( -3.719 0.000 3.559) 5.147 2.576 ( 3.719 0.000 3.559) 5.147 2.676 ( -3.253 0.000 -4.415) 5.484 2.676 ( 3.253 0.000 -4.415) 5.484 2.885 ( -3.841 0.000 -4.476) 5.899 2.885 ( 3.841 0.000 -4.476) 5.899 4.151 ( -1.384 0.000 12.269) 12.347 4.151 ( 1.384 0.000 12.269) 12.347 4.433 ( -3.387 0.000 -0.970) 3.523 4.433 ( 3.387 0.000 -0.970) 3.523 4.730 ( -0.567 0.000 -0.110) 0.578 4.730 ( 0.567 0.000 -0.110) 0.578 5.149 ( -0.353 0.000 -13.198) 13.202 5.149 ( 0.353 0.000 -13.198) 13.202 6.051 ( -1.981 0.000 11.588) 11.756 6.051 ( 1.981 0.000 11.588) 11.756 6.544 ( -0.553 0.000 -10.553) 10.568 6.544 ( 0.553 0.000 -10.553) 10.568 8.827 ( -2.151 0.000 5.751) 6.140 8.827 ( 2.151 0.000 5.751) 6.140 9.197 ( -0.379 0.000 -10.696) 10.703 9.197 ( 0.379 0.000 -10.696) 10.703 10.134 ( -1.321 0.000 8.327) 8.431 10.134 ( 1.321 0.000 8.327) 8.431 10.287 ( -2.282 0.000 0.966) 2.478 10.287 ( 2.282 0.000 0.966) 2.478 10.890 ( -1.381 0.000 2.307) 2.688 10.890 ( 1.381 0.000 2.307) 2.688 11.004 ( -1.304 0.000 -2.734) 3.029 11.004 ( 1.304 0.000 -2.734) 3.029 12.952 ( -0.016 0.000 1.135) 1.135 12.952 ( 0.016 0.000 1.135) 1.135 13.054 ( -0.481 0.000 -2.843) 2.883 13.054 ( 0.481 0.000 -2.843) 2.883 13.264 ( -0.990 0.000 4.505) 4.612 13.264 ( 0.990 0.000 4.505) 4.612 13.479 ( -0.114 0.000 -5.196) 5.198 13.479 ( 0.114 0.000 -5.196) 5.198 13.794 ( -0.773 0.000 1.696) 1.863 13.794 ( 0.773 0.000 1.696) 1.863 13.838 ( -0.824 0.000 -0.538) 0.985 13.838 ( 0.824 0.000 -0.538) 0.985 ======================= Grid point 147 (49/64) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.000 0.000 -6.898) 6.898 0.736 ( 0.000 0.000 6.898) 6.898 0.788 ( 0.000 0.000 -2.164) 2.164 0.788 ( 0.000 0.000 2.164) 2.164 0.899 ( 0.000 0.000 -4.141) 4.141 0.899 ( 0.000 0.000 4.141) 4.141 1.051 ( 0.000 0.000 -0.742) 0.742 1.051 ( 0.000 0.000 0.742) 0.742 1.140 ( 0.000 0.000 -3.731) 3.731 1.140 ( 0.000 0.000 3.731) 3.731 1.142 ( 0.000 0.000 -1.842) 1.842 1.142 ( 0.000 0.000 1.842) 1.842 1.378 ( 0.000 0.000 -2.705) 2.705 1.378 ( 0.000 0.000 2.705) 2.705 1.532 ( 0.000 0.000 -0.499) 0.499 1.532 ( 0.000 0.000 0.499) 0.499 1.663 ( 0.000 0.000 -4.324) 4.324 1.663 ( 0.000 0.000 4.324) 4.324 1.897 ( 0.000 0.000 -0.411) 0.411 1.897 ( 0.000 0.000 0.411) 0.411 2.049 ( 0.000 0.000 -15.009) 15.009 2.049 ( 0.000 0.000 15.009) 15.009 2.139 ( 0.000 0.000 -0.678) 0.678 2.139 ( 0.000 0.000 0.678) 0.678 2.311 ( 0.000 0.000 -1.692) 1.692 2.311 ( 0.000 0.000 1.692) 1.692 2.361 ( 0.000 0.000 -2.280) 2.280 2.361 ( 0.000 0.000 2.280) 2.280 2.440 ( 0.000 0.000 -4.535) 4.535 2.440 ( 0.000 0.000 4.535) 4.535 2.501 ( 0.000 0.000 -2.371) 2.371 2.501 ( 0.000 0.000 2.371) 2.371 2.600 ( 0.000 0.000 -0.160) 0.160 2.600 ( 0.000 0.000 0.160) 0.160 2.619 ( 0.000 0.000 -0.872) 0.872 2.619 ( 0.000 0.000 0.872) 0.872 4.299 ( 0.000 0.000 -5.556) 5.556 4.299 ( 0.000 0.000 5.556) 5.556 4.475 ( 0.000 0.000 -8.430) 8.430 4.475 ( 0.000 0.000 8.430) 8.430 4.787 ( 0.000 0.000 -13.523) 13.523 4.787 ( 0.000 0.000 13.523) 13.523 4.874 ( 0.000 0.000 -10.218) 10.218 4.874 ( 0.000 0.000 10.218) 10.218 6.204 ( 0.000 0.000 -7.231) 7.231 6.204 ( 0.000 0.000 7.231) 7.231 6.351 ( 0.000 0.000 -18.471) 18.471 6.351 ( 0.000 0.000 18.471) 18.471 8.993 ( 0.000 0.000 -11.273) 11.273 8.993 ( 0.000 0.000 11.273) 11.273 9.077 ( 0.000 0.000 -9.704) 9.704 9.077 ( 0.000 0.000 9.704) 9.704 10.138 ( 0.000 0.000 -2.906) 2.906 10.138 ( 0.000 0.000 2.906) 2.906 10.220 ( 0.000 0.000 -7.634) 7.634 10.220 ( 0.000 0.000 7.634) 7.634 10.972 ( 0.000 0.000 -3.265) 3.265 10.972 ( 0.000 0.000 3.265) 3.265 10.989 ( 0.000 0.000 -3.528) 3.528 10.989 ( 0.000 0.000 3.528) 3.528 12.928 ( 0.000 0.000 -1.988) 1.988 12.928 ( 0.000 0.000 1.988) 1.988 13.110 ( 0.000 0.000 -2.787) 2.787 13.110 ( 0.000 0.000 2.787) 2.787 13.325 ( 0.000 0.000 -1.857) 1.857 13.325 ( 0.000 0.000 1.857) 1.857 13.363 ( 0.000 0.000 -6.739) 6.739 13.363 ( 0.000 0.000 6.739) 6.739 13.808 ( 0.000 0.000 -3.523) 3.523 13.808 ( 0.000 0.000 3.523) 3.523 13.824 ( 0.000 0.000 -2.587) 2.587 13.824 ( 0.000 0.000 2.587) 2.587 ======================= Grid point 149 (50/64) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -1.056 0.000 -0.363) 1.116 0.706 ( -1.056 0.000 0.363) 1.116 0.850 ( 4.213 0.000 -4.408) 6.098 0.850 ( 4.213 0.000 4.408) 6.098 0.940 ( 2.647 0.000 -5.261) 5.889 0.940 ( 2.647 0.000 5.261) 5.889 1.055 ( -0.304 0.000 -1.098) 1.139 1.055 ( -0.304 0.000 1.098) 1.139 1.091 ( 0.263 0.000 -0.291) 0.392 1.091 ( 0.263 0.000 0.291) 0.392 1.215 ( 2.854 0.000 -0.213) 2.862 1.215 ( 2.854 0.000 0.213) 2.862 1.349 ( -2.408 0.000 -2.448) 3.434 1.349 ( -2.408 0.000 2.448) 3.434 1.563 ( -0.258 0.000 -0.284) 0.383 1.563 ( -0.258 0.000 0.284) 0.383 1.619 ( -1.117 0.000 -1.604) 1.954 1.619 ( -1.117 0.000 1.604) 1.954 1.788 ( -8.044 0.000 -10.853) 13.509 1.788 ( -8.044 0.000 10.853) 13.509 2.005 ( -1.052 0.000 -1.594) 1.910 2.005 ( -1.052 0.000 1.594) 1.910 2.138 ( -3.266 0.000 -2.871) 4.349 2.138 ( -3.266 0.000 2.871) 4.349 2.225 ( -7.180 0.000 -3.870) 8.156 2.225 ( -7.180 0.000 3.870) 8.156 2.317 ( -0.515 0.000 -0.827) 0.974 2.317 ( -0.515 0.000 0.827) 0.974 2.513 ( 1.942 0.000 -4.161) 4.592 2.513 ( 1.942 0.000 4.161) 4.592 2.562 ( 6.627 0.000 -0.824) 6.678 2.562 ( 6.627 0.000 0.824) 6.678 2.625 ( 3.762 0.000 -5.021) 6.274 2.625 ( 3.762 0.000 5.021) 6.274 2.717 ( 5.377 0.000 -3.543) 6.440 2.717 ( 5.377 0.000 3.543) 6.440 4.290 ( -0.528 0.000 -5.638) 5.663 4.290 ( -0.528 0.000 5.638) 5.663 4.446 ( -2.329 0.000 -8.244) 8.567 4.446 ( -2.329 0.000 8.244) 8.567 4.823 ( 2.898 0.000 -13.663) 13.967 4.823 ( 2.898 0.000 13.663) 13.967 4.896 ( 1.762 0.000 -11.098) 11.237 4.896 ( 1.762 0.000 11.098) 11.237 6.210 ( 0.571 0.000 -7.605) 7.627 6.210 ( 0.571 0.000 7.605) 7.627 6.337 ( -1.293 0.000 -17.427) 17.475 6.337 ( -1.293 0.000 17.427) 17.475 8.976 ( -1.033 0.000 -11.159) 11.207 8.976 ( -1.033 0.000 11.159) 11.207 9.079 ( -0.363 0.000 -8.607) 8.614 9.079 ( -0.363 0.000 8.607) 8.614 10.146 ( 1.123 0.000 -2.208) 2.477 10.146 ( 1.123 0.000 2.208) 2.477 10.244 ( 1.738 0.000 -6.858) 7.075 10.244 ( 1.738 0.000 6.858) 7.075 10.953 ( -1.090 0.000 -3.844) 3.995 10.953 ( -1.090 0.000 3.844) 3.995 10.996 ( -0.024 0.000 -2.245) 2.245 10.996 ( -0.024 0.000 2.245) 2.245 12.934 ( 0.558 0.000 -2.135) 2.206 12.934 ( 0.558 0.000 2.135) 2.206 13.090 ( -1.783 0.000 -2.928) 3.428 13.090 ( -1.783 0.000 2.928) 3.428 13.335 ( 0.838 0.000 -2.429) 2.570 13.335 ( 0.838 0.000 2.429) 2.570 13.368 ( 0.438 0.000 -6.367) 6.383 13.368 ( 0.438 0.000 6.367) 6.383 13.807 ( 0.006 0.000 -2.356) 2.356 13.807 ( 0.006 0.000 2.356) 2.356 13.827 ( 0.135 0.000 -1.348) 1.355 13.827 ( 0.135 0.000 1.348) 1.355 ======================= Grid point 151 (51/64) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 2.411 0.000 -1.744) 2.976 0.719 ( 2.411 0.000 1.744) 2.976 0.883 ( -2.272 0.000 -6.126) 6.534 0.883 ( -2.272 0.000 6.126) 6.534 1.010 ( 4.817 0.000 -3.848) 6.165 1.010 ( 4.817 0.000 3.848) 6.165 1.065 ( 1.292 0.000 -2.513) 2.826 1.065 ( 1.292 0.000 2.513) 2.826 1.128 ( 1.954 0.000 -0.684) 2.070 1.128 ( 1.954 0.000 0.684) 2.070 1.220 ( -2.532 0.000 -0.171) 2.538 1.220 ( -2.532 0.000 0.171) 2.538 1.319 ( -0.070 0.000 -1.222) 1.224 1.319 ( -0.070 0.000 1.222) 1.224 1.447 ( -6.531 0.000 -5.476) 8.523 1.447 ( -6.531 0.000 5.476) 8.523 1.656 ( -0.323 0.000 -5.481) 5.490 1.656 ( -0.323 0.000 5.481) 5.490 1.720 ( 3.597 0.000 -0.740) 3.672 1.720 ( 3.597 0.000 0.740) 3.672 1.940 ( -5.000 0.000 -1.884) 5.343 1.940 ( -5.000 0.000 1.884) 5.343 2.028 ( -5.593 0.000 -3.489) 6.593 2.028 ( -5.593 0.000 3.489) 6.593 2.172 ( 1.601 0.000 -1.926) 2.505 2.172 ( 1.601 0.000 1.926) 2.505 2.292 ( -2.144 0.000 -3.013) 3.697 2.292 ( -2.144 0.000 3.013) 3.697 2.535 ( 1.541 0.000 -0.679) 1.684 2.535 ( 1.541 0.000 0.679) 1.684 2.633 ( -0.600 0.000 -3.509) 3.560 2.633 ( -0.600 0.000 3.509) 3.560 2.750 ( 6.322 0.000 -3.185) 7.079 2.750 ( 6.322 0.000 3.185) 7.079 2.807 ( 3.068 0.000 -5.072) 5.928 2.807 ( 3.068 0.000 5.072) 5.928 4.294 ( 1.203 0.000 -6.034) 6.153 4.294 ( 1.203 0.000 6.034) 6.153 4.392 ( -2.698 0.000 -7.688) 8.148 4.392 ( -2.698 0.000 7.688) 8.148 4.886 ( 2.728 0.000 -14.007) 14.270 4.886 ( 2.728 0.000 14.007) 14.270 4.929 ( 0.958 0.000 -12.745) 12.781 4.929 ( 0.958 0.000 12.745) 12.781 6.228 ( 1.204 0.000 -8.927) 9.007 6.228 ( 1.204 0.000 8.927) 9.007 6.301 ( -1.981 0.000 -14.692) 14.825 6.301 ( -1.981 0.000 14.692) 14.825 8.970 ( 0.662 0.000 -9.905) 9.927 8.970 ( 0.662 0.000 9.905) 9.927 9.052 ( -2.090 0.000 -7.529) 7.814 9.052 ( -2.090 0.000 7.529) 7.814 10.189 ( 2.748 0.000 -1.293) 3.037 10.189 ( 2.748 0.000 1.293) 3.037 10.268 ( 0.170 0.000 -4.693) 4.696 10.268 ( 0.170 0.000 4.693) 4.696 10.940 ( 0.016 0.000 -3.075) 3.075 10.940 ( 0.016 0.000 3.075) 3.075 10.983 ( -1.143 0.000 -1.344) 1.765 10.983 ( -1.143 0.000 1.344) 1.765 12.953 ( 1.366 0.000 -2.508) 2.856 12.953 ( 1.366 0.000 2.508) 2.856 13.043 ( -2.554 0.000 -3.065) 3.990 13.043 ( -2.554 0.000 3.065) 3.990 13.356 ( 1.076 0.000 -3.596) 3.753 13.356 ( 1.076 0.000 3.596) 3.753 13.377 ( 0.221 0.000 -5.597) 5.601 13.377 ( 0.221 0.000 5.597) 5.601 13.810 ( 0.334 0.000 -1.305) 1.347 13.810 ( 0.334 0.000 1.305) 1.347 13.826 ( -0.192 0.000 -0.139) 0.237 13.826 ( -0.192 0.000 0.139) 0.237 ======================= Grid point 153 (52/64) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -4.760 0.000 -0.650) 4.804 0.799 ( -4.760 0.000 0.650) 4.804 0.799 ( 4.760 0.000 -0.650) 4.804 0.799 ( 4.760 0.000 0.650) 4.804 1.079 ( -0.852 0.000 -3.963) 4.054 1.079 ( 0.852 0.000 -3.963) 4.054 1.079 ( -0.852 0.000 3.963) 4.054 1.079 ( 0.852 0.000 3.963) 4.054 1.166 ( -2.190 0.000 -1.458) 2.631 1.166 ( 2.190 0.000 -1.458) 2.631 1.166 ( -2.190 0.000 1.458) 2.631 1.166 ( 2.190 0.000 1.458) 2.631 1.340 ( -3.134 0.000 -4.557) 5.530 1.340 ( 3.134 0.000 -4.557) 5.530 1.340 ( -3.134 0.000 4.557) 5.530 1.340 ( 3.134 0.000 4.557) 5.530 1.715 ( -4.623 0.000 -1.086) 4.748 1.715 ( -4.623 0.000 1.086) 4.748 1.715 ( 4.623 0.000 -1.086) 4.748 1.715 ( 4.623 0.000 1.086) 4.748 1.922 ( -4.026 0.000 -2.845) 4.930 1.922 ( 4.026 0.000 -2.845) 4.930 1.922 ( -4.026 0.000 2.845) 4.930 1.922 ( 4.026 0.000 2.845) 4.930 2.232 ( -3.334 0.000 -2.792) 4.349 2.232 ( 3.334 0.000 -2.792) 4.349 2.232 ( -3.334 0.000 2.792) 4.349 2.232 ( 3.334 0.000 2.792) 4.349 2.586 ( -2.990 0.000 -3.957) 4.960 2.586 ( 2.990 0.000 -3.957) 4.960 2.586 ( -2.990 0.000 3.957) 4.960 2.586 ( 2.990 0.000 3.957) 4.960 2.831 ( -1.237 0.000 -4.625) 4.787 2.831 ( 1.237 0.000 -4.625) 4.787 2.831 ( -1.237 0.000 4.625) 4.787 2.831 ( 1.237 0.000 4.625) 4.787 4.336 ( -2.556 0.000 -6.836) 7.298 4.336 ( 2.556 0.000 -6.836) 7.298 4.336 ( -2.556 0.000 6.836) 7.298 4.336 ( 2.556 0.000 6.836) 7.298 4.928 ( -1.111 0.000 -13.858) 13.902 4.928 ( 1.111 0.000 -13.858) 13.902 4.928 ( -1.111 0.000 13.858) 13.902 4.928 ( 1.111 0.000 13.858) 13.902 6.260 ( -1.835 0.000 -11.438) 11.584 6.260 ( 1.835 0.000 -11.438) 11.584 6.260 ( -1.835 0.000 11.438) 11.584 6.260 ( 1.835 0.000 11.438) 11.584 9.003 ( -2.285 0.000 -8.162) 8.476 9.003 ( 2.285 0.000 -8.162) 8.476 9.003 ( -2.285 0.000 8.162) 8.476 9.003 ( 2.285 0.000 8.162) 8.476 10.245 ( -2.247 0.000 -2.170) 3.124 10.245 ( 2.247 0.000 -2.170) 3.124 10.245 ( -2.247 0.000 2.170) 3.124 10.245 ( 2.247 0.000 2.170) 3.124 10.955 ( -1.250 0.000 -1.703) 2.112 10.955 ( 1.250 0.000 -1.703) 2.112 10.955 ( -1.250 0.000 1.703) 2.112 10.955 ( 1.250 0.000 1.703) 2.112 12.991 ( -2.231 0.000 -2.903) 3.661 12.991 ( 2.231 0.000 -2.903) 3.661 12.991 ( -2.231 0.000 2.903) 3.661 12.991 ( 2.231 0.000 2.903) 3.661 13.374 ( -0.529 0.000 -4.694) 4.724 13.374 ( 0.529 0.000 -4.694) 4.724 13.374 ( -0.529 0.000 4.694) 4.724 13.374 ( 0.529 0.000 4.694) 4.724 13.819 ( -0.451 0.000 -0.626) 0.772 13.819 ( 0.451 0.000 -0.626) 0.772 13.819 ( -0.451 0.000 0.626) 0.772 13.819 ( 0.451 0.000 0.626) 0.772 ======================= Grid point 161 (53/64) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.000 3.239 -5.028) 5.981 0.770 ( 0.000 3.239 5.028) 5.981 0.797 ( 0.000 1.313 -2.993) 3.268 0.797 ( 0.000 1.313 2.993) 3.268 0.919 ( 0.000 1.766 -3.462) 3.887 0.919 ( 0.000 1.766 3.462) 3.887 1.061 ( 0.000 0.997 -0.494) 1.112 1.061 ( 0.000 0.997 0.494) 1.112 1.133 ( 0.000 -0.897 -3.178) 3.302 1.133 ( 0.000 -0.897 3.178) 3.302 1.149 ( 0.000 0.795 -3.793) 3.875 1.149 ( 0.000 0.795 3.793) 3.875 1.389 ( 0.000 1.197 -2.529) 2.798 1.389 ( 0.000 1.197 2.529) 2.798 1.555 ( 0.000 1.970 -3.168) 3.731 1.555 ( 0.000 1.970 3.168) 3.731 1.638 ( 0.000 -2.352 -3.850) 4.512 1.638 ( 0.000 -2.352 3.850) 4.512 1.813 ( 0.000 -6.775 -10.219) 12.261 1.813 ( 0.000 -6.775 10.219) 12.261 1.997 ( 0.000 -4.302 -12.702) 13.411 1.997 ( 0.000 -4.302 12.702) 13.411 2.176 ( 0.000 0.264 -1.526) 1.548 2.176 ( 0.000 0.264 1.526) 1.548 2.304 ( 0.000 -2.469 -4.234) 4.901 2.304 ( 0.000 -2.469 4.234) 4.901 2.317 ( 0.000 0.451 -0.851) 0.963 2.317 ( 0.000 0.451 0.851) 0.963 2.474 ( 0.000 2.808 -6.412) 7.000 2.474 ( 0.000 2.808 6.412) 7.000 2.519 ( 0.000 0.519 -3.959) 3.993 2.519 ( 0.000 0.519 3.959) 3.993 2.627 ( 0.000 0.809 -1.926) 2.090 2.627 ( 0.000 0.809 1.926) 2.090 2.627 ( 0.000 2.416 -2.977) 3.834 2.627 ( 0.000 2.416 2.977) 3.834 4.311 ( 0.000 1.159 -5.989) 6.100 4.311 ( 0.000 1.159 5.989) 6.100 4.458 ( 0.000 -1.630 -8.424) 8.581 4.458 ( 0.000 -1.630 8.424) 8.581 4.810 ( 0.000 2.252 -13.850) 14.032 4.810 ( 0.000 2.252 13.850) 14.032 4.887 ( 0.000 1.147 -10.412) 10.475 4.887 ( 0.000 1.147 10.412) 10.475 6.202 ( 0.000 -0.093 -8.181) 8.182 6.202 ( 0.000 -0.093 8.181) 8.182 6.330 ( 0.000 -2.059 -18.064) 18.181 6.330 ( 0.000 -2.059 18.064) 18.181 9.002 ( 0.000 0.899 -11.089) 11.125 9.002 ( 0.000 0.899 11.089) 11.125 9.076 ( 0.000 -0.153 -9.623) 9.624 9.076 ( 0.000 -0.153 9.623) 9.624 10.139 ( 0.000 0.120 -3.201) 3.203 10.139 ( 0.000 0.120 3.201) 3.203 10.211 ( 0.000 -0.939 -7.240) 7.301 10.211 ( 0.000 -0.939 7.240) 7.301 10.975 ( 0.000 0.260 -3.129) 3.140 10.975 ( 0.000 0.260 3.129) 3.140 10.989 ( 0.000 -0.003 -3.524) 3.524 10.989 ( 0.000 -0.003 3.524) 3.524 12.936 ( 0.000 0.851 -2.366) 2.514 12.936 ( 0.000 0.851 2.366) 2.514 13.090 ( 0.000 -1.917 -3.132) 3.672 13.090 ( 0.000 -1.917 3.132) 3.672 13.334 ( 0.000 0.817 -2.430) 2.564 13.334 ( 0.000 0.817 2.430) 2.564 13.364 ( 0.000 0.091 -6.535) 6.536 13.364 ( 0.000 0.091 6.535) 6.536 13.808 ( 0.000 0.055 -3.283) 3.283 13.808 ( 0.000 0.055 3.283) 3.283 13.822 ( 0.000 -0.169 -2.314) 2.320 13.822 ( 0.000 -0.169 2.314) 2.320 ======================= Grid point 163 (54/64) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -1.549 2.962 -0.482) 3.377 0.741 ( -1.548 2.962 0.482) 3.377 0.839 ( 2.764 -0.126 -2.325) 3.614 0.839 ( 2.764 -0.126 2.325) 3.614 0.951 ( 2.320 0.611 -3.016) 3.854 0.951 ( 2.320 0.611 3.016) 3.854 1.072 ( -1.732 0.823 -0.550) 1.994 1.072 ( -1.732 0.823 0.550) 1.994 1.094 ( 1.889 0.815 -1.682) 2.657 1.094 ( 1.889 0.815 1.682) 2.657 1.206 ( 2.422 -0.747 -0.951) 2.707 1.206 ( 2.422 -0.747 0.951) 2.707 1.359 ( -2.386 1.241 -2.140) 3.437 1.359 ( -2.386 1.241 2.140) 3.437 1.565 ( -4.564 -1.422 -2.669) 5.475 1.565 ( -4.564 -1.422 2.669) 5.475 1.612 ( 3.247 1.286 -0.817) 3.586 1.612 ( 3.247 1.286 0.817) 3.586 1.736 ( -4.090 -3.987 -8.535) 10.270 1.736 ( -4.090 -3.987 8.535) 10.270 2.029 ( 0.532 -1.025 -7.493) 7.582 2.029 ( 0.532 -1.025 7.493) 7.582 2.124 ( -4.368 0.843 -4.009) 5.988 2.124 ( -4.368 0.843 4.009) 5.988 2.258 ( -5.374 1.983 -4.239) 7.126 2.258 ( -5.374 1.983 4.239) 7.126 2.317 ( -1.407 0.400 -1.016) 1.781 2.317 ( -1.407 0.400 1.016) 1.781 2.459 ( 4.743 -3.844 -6.973) 9.268 2.459 ( 4.743 -3.844 6.973) 9.268 2.569 ( 1.583 -0.226 -1.366) 2.104 2.569 ( 1.583 -0.226 1.366) 2.104 2.610 ( 3.015 -0.267 -1.095) 3.218 2.610 ( 3.015 -0.267 1.095) 3.218 2.755 ( 5.562 2.493 -2.198) 6.479 2.755 ( 5.562 2.493 2.198) 6.479 4.295 ( -0.923 0.563 -5.852) 5.951 4.295 ( -0.923 0.563 5.852) 5.951 4.443 ( -1.453 -0.334 -8.277) 8.410 4.443 ( -1.453 -0.334 8.277) 8.410 4.835 ( 2.039 1.112 -13.115) 13.319 4.835 ( 2.039 1.112 13.115) 13.319 4.900 ( 1.034 0.361 -11.432) 11.485 4.900 ( 1.034 0.361 11.432) 11.485 6.211 ( 0.822 0.187 -8.133) 8.177 6.211 ( 0.822 0.187 8.133) 8.177 6.324 ( -0.633 -1.333 -16.755) 16.820 6.324 ( -0.633 -1.333 16.755) 16.820 8.983 ( -1.217 0.717 -10.790) 10.882 8.983 ( -1.217 0.717 10.790) 10.882 9.075 ( -0.548 -0.387 -8.290) 8.317 9.075 ( -0.548 -0.387 8.290) 8.317 10.149 ( 1.319 0.374 -2.278) 2.659 10.149 ( 1.319 0.374 2.278) 2.659 10.237 ( 1.912 -0.786 -6.594) 6.910 10.237 ( 1.912 -0.786 6.594) 6.910 10.957 ( -1.108 0.338 -3.583) 3.765 10.957 ( -1.108 0.338 3.583) 3.765 10.993 ( -0.161 -0.241 -1.917) 1.939 10.993 ( -0.161 -0.241 1.917) 1.939 12.941 ( 0.494 0.783 -2.371) 2.545 12.941 ( 0.494 0.783 2.371) 2.545 13.075 ( -1.416 -1.521 -3.101) 3.733 13.075 ( -1.416 -1.521 3.101) 3.733 13.340 ( 0.538 0.469 -2.792) 2.881 13.340 ( 0.538 0.469 2.792) 2.881 13.370 ( 0.432 0.113 -5.837) 5.854 13.370 ( 0.432 0.113 5.837) 5.854 13.808 ( 0.036 0.097 -2.226) 2.229 13.808 ( 0.036 0.097 2.226) 2.229 13.825 ( 0.161 -0.151 -1.159) 1.180 13.825 ( 0.161 -0.151 1.159) 1.180 ======================= Grid point 165 (55/64) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.573 0.777 -1.590) 1.860 0.727 ( 0.573 0.777 1.590) 1.860 0.849 ( -2.527 -2.906 -2.603) 4.648 0.849 ( -2.527 -2.906 2.603) 4.648 1.017 ( 3.750 -0.202 -3.755) 5.311 1.017 ( 3.750 -0.202 3.755) 5.311 1.051 ( 0.143 -1.402 -2.702) 3.048 1.051 ( 0.143 -1.402 2.702) 3.048 1.144 ( 2.062 1.972 -1.185) 3.089 1.144 ( 2.062 1.972 1.185) 3.089 1.225 ( -0.963 0.555 -0.086) 1.115 1.225 ( -0.963 0.555 0.086) 1.115 1.335 ( 0.844 2.018 -1.782) 2.821 1.335 ( 0.844 2.018 1.782) 2.821 1.456 ( -4.520 0.824 -3.346) 5.684 1.456 ( -4.520 0.824 3.346) 5.684 1.670 ( 0.345 1.114 -4.514) 4.662 1.670 ( 0.345 1.114 4.514) 4.662 1.726 ( 3.958 0.647 -1.169) 4.177 1.726 ( 3.958 0.647 1.169) 4.177 1.959 ( -5.841 0.826 -0.612) 5.930 1.959 ( -5.841 0.826 0.612) 5.930 2.026 ( -5.215 0.645 -4.772) 7.098 2.026 ( -5.215 0.645 4.772) 7.098 2.192 ( 0.936 1.983 -1.904) 2.904 2.192 ( 0.936 1.983 1.904) 2.904 2.296 ( -1.825 0.330 -2.846) 3.397 2.296 ( -1.825 0.330 2.846) 3.397 2.519 ( 2.104 -1.650 -1.009) 2.858 2.519 ( 2.104 -1.650 1.009) 2.858 2.632 ( -1.117 -0.212 -3.239) 3.433 2.632 ( -1.117 -0.212 3.239) 3.433 2.690 ( 7.416 -4.179 -5.629) 10.205 2.690 ( 7.416 -4.179 5.629) 10.205 2.831 ( 1.483 0.899 -1.148) 2.080 2.831 ( 1.483 0.899 1.148) 2.080 4.295 ( 1.214 0.160 -5.873) 5.999 4.295 ( 1.214 0.160 5.873) 5.999 4.400 ( -2.582 0.703 -7.617) 8.074 4.400 ( -2.582 0.703 7.617) 8.074 4.880 ( 1.994 -0.653 -12.911) 13.080 4.880 ( 1.994 -0.653 12.911) 13.080 4.918 ( 0.402 -1.016 -13.045) 13.090 4.918 ( 0.402 -1.016 13.045) 13.090 6.236 ( 1.517 0.807 -8.545) 8.716 6.236 ( 1.517 0.807 8.545) 8.716 6.304 ( -1.306 0.151 -13.598) 13.661 6.304 ( -1.306 0.151 13.598) 13.661 8.971 ( 0.352 0.177 -9.564) 9.572 8.971 ( 0.352 0.177 9.564) 9.572 9.046 ( -2.132 -0.646 -7.211) 7.548 9.046 ( -2.132 -0.646 7.211) 7.548 10.195 ( 2.802 0.666 -1.369) 3.189 10.195 ( 2.802 0.666 1.369) 3.189 10.266 ( 0.508 -0.239 -4.646) 4.679 10.266 ( 0.508 -0.239 4.646) 4.679 10.941 ( -0.165 0.127 -2.955) 2.962 10.941 ( -0.165 0.127 2.955) 2.962 10.979 ( -1.164 -0.420 -1.049) 1.622 10.979 ( -1.164 -0.420 1.049) 1.622 12.959 ( 1.201 0.533 -2.515) 2.837 12.959 ( 1.201 0.533 2.515) 2.837 13.036 ( -2.156 -0.706 -3.015) 3.773 13.036 ( -2.156 -0.706 3.015) 3.773 13.356 ( 0.910 -0.012 -3.461) 3.579 13.356 ( 0.910 -0.012 3.461) 3.579 13.377 ( 0.129 -0.005 -4.832) 4.834 13.377 ( 0.129 -0.005 4.832) 4.834 13.812 ( 0.335 0.135 -1.330) 1.378 13.812 ( 0.335 0.135 1.330) 1.378 13.826 ( -0.130 -0.059 -0.245) 0.284 13.826 ( -0.130 -0.059 0.245) 0.284 ======================= Grid point 167 (56/64) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -1.715 -2.276 -3.702) 4.672 0.772 ( -0.330 -2.276 -3.659) 4.322 0.772 ( 0.330 -2.276 3.659) 4.322 0.772 ( 1.715 -2.276 3.702) 4.672 1.061 ( -0.166 -1.638 -3.784) 4.127 1.061 ( 0.164 -1.638 -3.784) 4.127 1.061 ( -0.164 -1.638 3.784) 4.127 1.061 ( 0.166 -1.638 3.784) 4.127 1.187 ( -1.705 1.815 -3.667) 4.432 1.187 ( 1.214 1.815 -3.645) 4.249 1.187 ( -1.214 1.815 3.645) 4.249 1.187 ( 1.705 1.815 3.667) 4.432 1.377 ( -3.062 3.222 -4.299) 6.184 1.377 ( 3.041 3.222 -4.298) 6.172 1.377 ( -3.041 3.222 4.298) 6.172 1.377 ( 3.062 3.222 4.299) 6.184 1.727 ( -3.410 1.372 -1.908) 4.141 1.727 ( -0.804 1.372 -1.556) 2.225 1.727 ( 0.804 1.372 1.556) 2.225 1.727 ( 3.410 1.372 1.908) 4.141 1.926 ( -3.573 0.292 -3.146) 4.770 1.926 ( 3.571 0.292 -3.146) 4.768 1.926 ( -3.571 0.292 3.146) 4.768 1.926 ( 3.573 0.292 3.146) 4.770 2.242 ( -2.968 1.043 -2.764) 4.187 2.242 ( 2.968 1.043 -2.763) 4.187 2.242 ( -2.968 1.043 2.763) 4.187 2.242 ( 2.968 1.043 2.764) 4.187 2.578 ( -3.195 -0.733 -3.737) 4.971 2.578 ( 2.892 -0.733 -3.709) 4.760 2.578 ( -2.892 -0.733 3.709) 4.760 2.578 ( 3.195 -0.733 3.737) 4.971 2.810 ( -2.430 -2.021 -5.781) 6.589 2.810 ( 1.473 -2.021 -5.745) 6.266 2.810 ( -1.473 -2.021 5.745) 6.266 2.810 ( 2.430 -2.021 5.781) 6.589 4.341 ( -2.747 0.485 -6.825) 7.373 4.341 ( 2.686 0.485 -6.822) 7.348 4.341 ( -2.686 0.485 6.822) 7.348 4.341 ( 2.747 0.485 6.825) 7.373 4.912 ( -0.970 -1.525 -13.439) 13.560 4.912 ( 0.970 -1.525 -13.439) 13.560 4.912 ( -0.970 -1.525 13.439) 13.560 4.912 ( 0.970 -1.525 13.439) 13.560 6.271 ( -1.588 1.027 -11.531) 11.685 6.271 ( 1.555 1.027 -11.530) 11.680 6.271 ( -1.555 1.027 11.530) 11.680 6.271 ( 1.588 1.027 11.531) 11.685 8.998 ( -1.972 -0.426 -8.363) 8.603 8.998 ( 1.933 -0.426 -8.362) 8.593 8.998 ( -1.933 -0.426 8.362) 8.593 8.998 ( 1.972 -0.426 8.363) 8.603 10.250 ( -1.816 0.435 -2.581) 3.186 10.250 ( 1.493 0.435 -2.558) 2.994 10.250 ( -1.493 0.435 2.558) 2.994 10.250 ( 1.816 0.435 2.581) 3.186 10.952 ( -0.919 -0.269 -2.002) 2.219 10.952 ( 0.752 -0.269 -1.994) 2.148 10.952 ( -0.752 -0.269 1.994) 2.148 10.952 ( 0.919 -0.269 2.002) 2.219 12.992 ( -1.928 0.034 -2.831) 3.425 12.992 ( 1.907 0.034 -2.829) 3.412 12.992 ( -1.907 0.034 2.829) 3.412 12.992 ( 1.928 0.034 2.831) 3.425 13.372 ( -0.487 -0.146 -4.805) 4.832 13.372 ( 0.475 -0.146 -4.805) 4.831 13.372 ( -0.475 -0.146 4.805) 4.831 13.372 ( 0.487 -0.146 4.805) 4.832 13.820 ( -0.400 0.073 -0.744) 0.848 13.820 ( 0.400 0.073 -0.744) 0.848 13.820 ( -0.400 0.073 0.744) 0.848 13.820 ( 0.400 0.073 0.744) 0.848 ======================= Grid point 175 (57/64) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.000 3.529 -1.920) 4.017 0.839 ( 0.000 3.529 1.920) 4.017 0.842 ( 0.000 3.086 -2.663) 4.076 0.842 ( 0.000 3.086 2.663) 4.076 0.958 ( 0.000 2.404 -4.956) 5.508 0.958 ( 0.000 2.404 4.956) 5.508 1.077 ( 0.000 -0.390 -3.713) 3.733 1.077 ( 0.000 -0.390 3.713) 3.733 1.111 ( 0.000 -0.729 -4.606) 4.663 1.111 ( 0.000 -0.729 4.606) 4.663 1.157 ( 0.000 -0.298 -3.594) 3.606 1.157 ( 0.000 -0.298 3.594) 3.606 1.426 ( 0.000 2.710 -2.146) 3.457 1.426 ( 0.000 2.710 2.146) 3.457 1.552 ( 0.000 -3.092 -5.424) 6.244 1.552 ( 0.000 -3.092 5.424) 6.244 1.618 ( 0.000 0.768 -3.515) 3.598 1.618 ( 0.000 0.768 3.515) 3.598 1.692 ( 0.000 -5.271 -11.913) 13.027 1.692 ( 0.000 -5.271 11.913) 13.027 1.938 ( 0.000 -0.836 -7.363) 7.410 1.938 ( 0.000 -0.836 7.363) 7.410 2.094 ( 0.000 -6.468 -3.712) 7.458 2.094 ( 0.000 -6.468 3.712) 7.458 2.319 ( 0.000 1.621 -3.933) 4.254 2.319 ( 0.000 1.621 3.933) 4.254 2.326 ( 0.000 0.459 -0.732) 0.864 2.326 ( 0.000 0.459 0.732) 0.864 2.517 ( 0.000 1.379 -6.048) 6.204 2.517 ( 0.000 1.379 6.048) 6.204 2.521 ( 0.000 0.165 -3.979) 3.983 2.521 ( 0.000 0.165 3.979) 3.983 2.649 ( 0.000 1.468 -3.617) 3.903 2.649 ( 0.000 1.468 3.617) 3.903 2.666 ( 0.000 1.300 -3.279) 3.527 2.666 ( 0.000 1.300 3.279) 3.527 4.340 ( 0.000 1.848 -6.889) 7.133 4.340 ( 0.000 1.848 6.889) 7.133 4.420 ( 0.000 -2.236 -8.252) 8.549 4.420 ( 0.000 -2.236 8.252) 8.549 4.861 ( 0.000 2.764 -13.908) 14.180 4.861 ( 0.000 2.764 13.908) 14.180 4.907 ( 0.000 0.617 -11.309) 11.325 4.907 ( 0.000 0.617 11.309) 11.325 6.206 ( 0.000 0.662 -10.765) 10.785 6.206 ( 0.000 0.662 10.765) 10.785 6.281 ( 0.000 -2.892 -16.644) 16.894 6.281 ( 0.000 -2.892 16.644) 16.894 9.025 ( 0.000 1.414 -10.538) 10.633 9.025 ( 0.000 1.414 10.538) 10.633 9.069 ( 0.000 -0.654 -9.574) 9.596 9.069 ( 0.000 -0.654 9.574) 9.596 10.145 ( 0.000 0.596 -3.975) 4.020 10.145 ( 0.000 0.596 3.975) 4.020 10.188 ( 0.000 -1.410 -6.250) 6.407 10.188 ( 0.000 -1.410 6.250) 6.407 10.981 ( 0.000 0.330 -2.968) 2.986 10.981 ( 0.000 0.330 2.968) 2.986 10.989 ( 0.000 -0.075 -3.396) 3.397 10.989 ( 0.000 -0.075 3.396) 3.397 12.960 ( 0.000 1.672 -3.064) 3.490 12.960 ( 0.000 1.672 3.064) 3.490 13.046 ( 0.000 -2.578 -3.568) 4.402 13.046 ( 0.000 -2.578 3.568) 4.402 13.350 ( 0.000 0.793 -3.656) 3.741 13.350 ( 0.000 0.793 3.656) 3.741 13.365 ( 0.000 -0.021 -5.925) 5.925 13.365 ( 0.000 -0.021 5.925) 5.925 13.810 ( 0.000 0.141 -2.627) 2.630 13.810 ( 0.000 0.141 2.627) 2.630 13.818 ( 0.000 -0.256 -1.792) 1.810 13.818 ( 0.000 -0.256 1.792) 1.810 ======================= Grid point 177 (58/64) ======================= q-point: ( 0.17 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -2.258 1.995 -2.870) 4.161 0.787 ( -2.258 1.995 2.870) 4.161 0.859 ( -1.899 1.188 -3.513) 4.167 0.859 ( -1.899 1.188 3.513) 4.167 0.958 ( 1.366 0.152 -2.111) 2.518 0.958 ( 1.366 0.152 2.111) 2.518 1.055 ( -2.536 -1.525 -5.600) 6.334 1.055 ( -2.536 -1.525 5.600) 6.334 1.136 ( 3.370 2.639 -1.696) 4.604 1.136 ( 3.370 2.639 1.696) 4.604 1.192 ( 2.094 -0.707 -2.118) 3.061 1.192 ( 2.094 -0.707 2.118) 3.061 1.405 ( -1.383 3.671 -1.811) 4.320 1.405 ( -1.383 3.671 1.811) 4.320 1.527 ( -2.535 -1.705 -3.329) 4.518 1.527 ( -2.535 -1.705 3.329) 4.518 1.634 ( 1.603 -2.909 -4.167) 5.328 1.634 ( 1.603 -2.909 4.167) 5.328 1.689 ( 1.452 1.921 -5.074) 5.616 1.689 ( 1.452 1.921 5.074) 5.616 1.964 ( 0.143 -4.211 -4.199) 5.948 1.964 ( 0.143 -4.211 4.199) 5.948 2.134 ( 2.699 -1.136 -8.570) 9.056 2.134 ( 2.699 -1.136 8.570) 9.056 2.273 ( -2.110 0.851 -3.093) 3.840 2.273 ( -2.110 0.851 3.093) 3.840 2.337 ( -5.293 0.080 -3.083) 6.125 2.337 ( -5.293 0.080 3.083) 6.125 2.418 ( 1.925 0.117 -8.248) 8.471 2.418 ( 1.925 0.117 8.248) 8.471 2.564 ( -1.588 0.076 -2.953) 3.353 2.564 ( -1.588 0.076 2.953) 3.353 2.614 ( 2.887 0.256 -0.761) 2.996 2.614 ( 2.887 0.256 0.761) 2.996 2.787 ( 4.688 0.877 -2.882) 5.572 2.787 ( 4.688 0.877 2.882) 5.572 4.308 ( -1.690 0.737 -6.293) 6.558 4.308 ( -1.690 0.737 6.293) 6.558 4.434 ( 0.262 -0.536 -8.446) 8.467 4.434 ( 0.262 -0.536 8.446) 8.467 4.858 ( -0.109 1.096 -12.585) 12.633 4.858 ( -0.109 1.096 12.585) 12.633 4.908 ( -0.051 0.387 -12.185) 12.192 4.908 ( -0.051 0.387 12.185) 12.192 6.221 ( 1.367 0.972 -9.983) 10.123 6.221 ( 1.367 0.972 9.983) 10.123 6.290 ( 0.717 -2.120 -14.862) 15.030 6.290 ( 0.717 -2.120 14.862) 15.030 9.001 ( -1.607 1.161 -10.208) 10.399 9.001 ( -1.607 1.161 10.208) 10.399 9.063 ( -0.906 -0.830 -7.907) 8.002 9.063 ( -0.906 -0.830 7.907) 8.002 10.162 ( 1.744 0.901 -2.709) 3.345 10.162 ( 1.744 0.901 2.709) 3.345 10.216 ( 2.226 -1.306 -5.988) 6.520 10.216 ( 2.226 -1.306 5.988) 6.520 10.965 ( -1.071 0.551 -2.920) 3.159 10.965 ( -1.071 0.551 2.920) 3.159 10.987 ( -0.496 -0.445 -1.167) 1.344 10.987 ( -0.496 -0.445 1.167) 1.344 12.963 ( 0.280 1.508 -2.845) 3.232 12.963 ( 0.280 1.508 2.845) 3.232 13.038 ( -0.704 -2.173 -3.323) 4.032 13.038 ( -0.704 -2.173 3.323) 4.032 13.349 ( 0.066 0.479 -4.073) 4.102 13.349 ( 0.066 0.479 4.073) 4.102 13.371 ( 0.388 0.041 -4.825) 4.841 13.371 ( 0.388 0.041 4.825) 4.841 13.810 ( 0.109 0.208 -1.731) 1.747 13.810 ( 0.109 0.208 1.731) 1.747 13.821 ( 0.201 -0.260 -0.937) 0.993 13.821 ( 0.201 -0.260 0.937) 0.993 ======================= Grid point 179 (59/64) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -1.852 0.594 -2.086) 2.852 0.741 ( -1.852 0.594 2.086) 2.852 0.793 ( -3.631 -2.633 -2.082) 4.945 0.793 ( -3.631 -2.633 2.082) 4.945 1.004 ( 2.266 -0.794 -2.548) 3.501 1.004 ( 2.266 -0.794 2.548) 3.501 1.022 ( -0.123 -1.204 -2.965) 3.203 1.022 ( -0.123 -1.204 2.965) 3.203 1.191 ( 1.665 2.356 -3.382) 4.445 1.191 ( 1.665 2.356 3.382) 4.445 1.231 ( 0.838 -0.031 -0.936) 1.256 1.231 ( 0.838 -0.031 0.936) 1.256 1.396 ( 0.966 3.940 -1.908) 4.483 1.396 ( 0.966 3.940 1.908) 4.483 1.471 ( -2.340 0.397 -2.049) 3.136 1.471 ( -2.340 0.397 2.049) 3.136 1.683 ( 3.282 0.330 -1.418) 3.590 1.683 ( 3.282 0.330 1.418) 3.590 1.752 ( 3.561 2.154 -1.874) 4.564 1.752 ( 3.561 2.154 1.874) 4.564 1.933 ( -2.377 -2.925 -2.054) 4.292 1.933 ( -2.377 -2.925 2.054) 4.292 2.070 ( -8.026 2.917 -6.933) 11.000 2.070 ( -8.026 2.917 6.933) 11.000 2.235 ( 0.701 2.153 -1.354) 2.638 2.235 ( 0.701 2.153 1.354) 2.638 2.299 ( -0.633 -0.371 -1.915) 2.051 2.299 ( -0.633 -0.371 1.915) 2.051 2.480 ( 3.188 -1.992 -3.740) 5.302 2.480 ( 3.188 -1.992 3.740) 5.302 2.612 ( 2.831 -1.340 -2.407) 3.950 2.612 ( 2.831 -1.340 2.407) 3.950 2.641 ( 2.285 -1.064 -1.532) 2.950 2.641 ( 2.285 -1.064 1.532) 2.950 2.831 ( -0.629 -0.630 -5.033) 5.111 2.831 ( -0.629 -0.630 5.033) 5.111 4.301 ( 1.231 0.407 -5.897) 6.038 4.301 ( 1.231 0.407 5.897) 6.038 4.413 ( -2.244 0.540 -7.669) 8.009 4.413 ( -2.244 0.540 7.669) 8.009 4.862 ( 0.561 -1.029 -11.643) 11.702 4.862 ( 0.561 -1.029 11.643) 11.702 4.899 ( -0.759 -0.733 -12.625) 12.669 4.899 ( -0.759 -0.733 12.625) 12.669 6.257 ( 1.930 1.395 -8.936) 9.248 6.257 ( 1.930 1.395 8.936) 9.248 6.302 ( 0.200 -0.429 -11.471) 11.480 6.302 ( 0.200 -0.429 11.471) 11.480 8.978 ( -0.393 0.481 -9.291) 9.312 8.978 ( -0.393 0.481 9.291) 9.312 9.030 ( -2.088 -0.951 -7.010) 7.376 9.030 ( -2.088 -0.951 7.010) 7.376 10.212 ( 2.771 1.090 -1.778) 3.468 10.212 ( 2.771 1.090 1.778) 3.468 10.258 ( 1.322 -0.665 -4.641) 4.871 10.258 ( 1.322 -0.665 4.641) 4.871 10.946 ( -0.586 0.366 -2.630) 2.719 10.946 ( -0.586 0.366 2.630) 2.719 10.968 ( -1.158 -0.648 -0.563) 1.442 10.968 ( -1.158 -0.648 0.563) 1.442 12.973 ( 0.698 0.969 -2.551) 2.817 12.973 ( 0.698 0.969 2.551) 2.817 13.018 ( -1.201 -1.143 -2.891) 3.333 13.018 ( -1.201 -1.143 2.891) 3.333 13.356 ( 0.571 0.076 -4.383) 4.421 13.356 ( 0.571 0.076 4.383) 4.421 13.376 ( -0.037 -0.092 -4.258) 4.259 13.376 ( -0.037 -0.092 4.258) 4.259 13.815 ( 0.306 0.227 -1.156) 1.217 13.815 ( 0.306 0.227 1.156) 1.217 13.824 ( 0.021 -0.150 -0.719) 0.735 13.824 ( 0.021 -0.150 0.719) 0.735 ======================= Grid point 181 (60/64) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -0.609 -1.508 -4.170) 4.476 0.734 ( 0.312 -1.508 -4.166) 4.442 0.734 ( -0.312 -1.508 4.166) 4.442 0.734 ( 0.609 -1.508 4.170) 4.476 1.030 ( -0.210 -1.351 -3.724) 3.968 1.030 ( 0.208 -1.351 -3.724) 3.967 1.030 ( -0.208 -1.351 3.724) 3.967 1.030 ( 0.210 -1.351 3.724) 3.968 1.219 ( -1.146 1.323 -3.761) 4.148 1.219 ( 1.070 1.323 -3.758) 4.126 1.219 ( -1.070 1.323 3.758) 4.126 1.219 ( 1.146 1.323 3.761) 4.148 1.431 ( -1.788 1.958 -3.003) 4.006 1.431 ( 1.787 1.958 -3.003) 4.005 1.431 ( -1.787 1.958 3.003) 4.005 1.431 ( 1.788 1.958 3.003) 4.006 1.766 ( -2.369 2.452 -3.003) 4.543 1.766 ( 0.440 2.452 -2.901) 3.824 1.766 ( -0.440 2.452 2.901) 3.824 1.766 ( 2.369 2.452 3.003) 4.543 1.930 ( -3.773 0.127 -3.243) 4.977 1.930 ( 3.177 0.127 -3.172) 4.491 1.930 ( -3.177 0.127 3.172) 4.491 1.930 ( 3.773 0.127 3.243) 4.977 2.267 ( -1.943 1.350 -2.302) 3.301 2.267 ( 1.939 1.350 -2.302) 3.299 2.267 ( -1.939 1.350 2.302) 3.299 2.267 ( 1.943 1.350 2.302) 3.301 2.562 ( -3.846 -0.867 -3.826) 5.493 2.562 ( 3.038 -0.867 -3.744) 4.899 2.562 ( -3.038 -0.867 3.744) 4.899 2.562 ( 3.846 -0.867 3.826) 5.493 2.765 ( -5.211 -2.383 -7.475) 9.418 2.765 ( 4.834 -2.383 -7.446) 9.192 2.765 ( -4.834 -2.383 7.446) 9.192 2.765 ( 5.211 -2.383 7.475) 9.418 4.352 ( -3.084 0.562 -6.642) 7.344 4.352 ( 3.010 0.562 -6.638) 7.310 4.352 ( -3.010 0.562 6.638) 7.310 4.352 ( 3.084 0.562 6.642) 7.344 4.880 ( -0.971 -1.561 -12.494) 12.629 4.880 ( 0.967 -1.561 -12.494) 12.629 4.880 ( -0.967 -1.561 12.494) 12.629 4.880 ( 0.971 -1.561 12.494) 12.629 6.292 ( -0.942 0.999 -11.708) 11.789 6.292 ( 0.912 0.999 -11.708) 11.786 6.292 ( -0.912 0.999 11.708) 11.786 6.292 ( 0.942 0.999 11.708) 11.789 8.989 ( -1.321 -0.425 -8.749) 8.858 8.989 ( 1.287 -0.425 -8.749) 8.853 8.989 ( -1.287 -0.425 8.749) 8.853 8.989 ( 1.321 -0.425 8.749) 8.858 10.259 ( -1.029 0.437 -3.268) 3.454 10.259 ( 0.874 0.437 -3.263) 3.406 10.259 ( -0.874 0.437 3.263) 3.406 10.259 ( 1.029 0.437 3.268) 3.454 10.947 ( -0.384 -0.271 -2.521) 2.564 10.947 ( 0.298 -0.271 -2.520) 2.552 10.947 ( -0.298 -0.271 2.520) 2.552 10.947 ( 0.384 -0.271 2.521) 2.564 12.992 ( -1.111 0.035 -2.682) 2.903 12.992 ( 1.088 0.035 -2.681) 2.893 12.992 ( -1.088 0.035 2.681) 2.893 12.992 ( 1.111 0.035 2.682) 2.903 13.369 ( -0.476 -0.146 -5.025) 5.050 13.369 ( 0.465 -0.146 -5.025) 5.049 13.369 ( -0.465 -0.146 5.025) 5.049 13.369 ( 0.476 -0.146 5.025) 5.050 13.821 ( -0.247 0.072 -0.933) 0.967 13.821 ( 0.246 0.072 -0.933) 0.967 13.821 ( -0.246 0.072 0.933) 0.967 13.821 ( 0.247 0.072 0.933) 0.967 ======================= Grid point 189 (61/64) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.000 -0.003 -2.094) 2.094 0.878 ( 0.000 0.003 -2.094) 2.094 0.878 ( 0.000 -0.003 2.094) 2.094 0.878 ( 0.000 0.003 2.094) 2.094 1.020 ( 0.000 -3.598 -7.811) 8.600 1.020 ( 0.000 3.598 -7.811) 8.600 1.020 ( 0.000 -3.598 7.811) 8.600 1.020 ( 0.000 3.598 7.811) 8.600 1.133 ( 0.000 -1.904 -2.028) 2.782 1.133 ( 0.000 1.904 -2.028) 2.782 1.133 ( 0.000 -1.904 2.028) 2.782 1.133 ( 0.000 1.904 2.028) 2.782 1.487 ( 0.000 -3.423 -1.218) 3.633 1.487 ( 0.000 -3.423 1.218) 3.633 1.487 ( 0.000 3.423 -1.218) 3.633 1.487 ( 0.000 3.423 1.218) 3.633 1.631 ( 0.000 -0.568 -9.011) 9.029 1.631 ( 0.000 0.568 -9.011) 9.029 1.631 ( 0.000 -0.568 9.011) 9.029 1.631 ( 0.000 0.568 9.011) 9.029 1.981 ( 0.000 -4.364 -3.511) 5.601 1.981 ( 0.000 -4.364 3.511) 5.601 1.981 ( 0.000 4.364 -3.511) 5.601 1.981 ( 0.000 4.364 3.511) 5.601 2.332 ( 0.000 -0.003 -2.642) 2.642 2.332 ( 0.000 0.003 -2.642) 2.642 2.332 ( 0.000 -0.003 2.642) 2.642 2.332 ( 0.000 0.003 2.642) 2.642 2.527 ( 0.000 -0.009 -4.467) 4.467 2.527 ( 0.000 0.009 -4.467) 4.467 2.527 ( 0.000 -0.009 4.467) 4.467 2.527 ( 0.000 0.009 4.467) 4.467 2.672 ( 0.000 -0.112 -3.805) 3.807 2.672 ( 0.000 0.112 -3.805) 3.807 2.672 ( 0.000 -0.112 3.805) 3.807 2.672 ( 0.000 0.112 3.805) 3.807 4.378 ( 0.000 -1.754 -7.728) 7.925 4.378 ( 0.000 1.754 -7.728) 7.925 4.378 ( 0.000 -1.754 7.728) 7.925 4.378 ( 0.000 1.754 7.728) 7.925 4.901 ( 0.000 -1.137 -12.824) 12.875 4.901 ( 0.000 1.137 -12.824) 12.875 4.901 ( 0.000 -1.137 12.824) 12.875 4.901 ( 0.000 1.137 12.824) 12.875 6.232 ( 0.000 -2.099 -14.015) 14.171 6.232 ( 0.000 2.099 -14.015) 14.171 6.232 ( 0.000 -2.099 14.015) 14.171 6.232 ( 0.000 2.099 14.015) 14.171 9.051 ( 0.000 -1.174 -9.891) 9.961 9.051 ( 0.000 1.174 -9.891) 9.961 9.051 ( 0.000 -1.174 9.891) 9.961 9.051 ( 0.000 1.174 9.891) 9.961 10.162 ( 0.000 -1.175 -5.055) 5.190 10.162 ( 0.000 1.175 -5.055) 5.190 10.162 ( 0.000 -1.175 5.055) 5.190 10.162 ( 0.000 1.175 5.055) 5.190 10.986 ( 0.000 -0.215 -3.113) 3.120 10.986 ( 0.000 0.215 -3.113) 3.120 10.986 ( 0.000 -0.215 3.113) 3.120 10.986 ( 0.000 0.215 3.113) 3.120 12.999 ( 0.000 -2.337 -3.550) 4.250 12.999 ( 0.000 2.337 -3.550) 4.250 12.999 ( 0.000 -2.337 3.550) 4.250 12.999 ( 0.000 2.337 3.550) 4.250 13.362 ( 0.000 -0.319 -4.927) 4.937 13.362 ( 0.000 0.319 -4.927) 4.937 13.362 ( 0.000 -0.319 4.927) 4.937 13.362 ( 0.000 0.319 4.927) 4.937 13.813 ( 0.000 -0.230 -1.879) 1.893 13.813 ( 0.000 0.230 -1.879) 1.893 13.813 ( 0.000 -0.230 1.879) 1.893 13.813 ( 0.000 0.230 1.879) 1.893 ======================= Grid point 193 (62/64) ======================= q-point: ( 0.17 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -2.696 0.000 -3.398) 4.338 0.818 ( -2.696 0.000 3.398) 4.338 0.858 ( -5.590 0.000 -3.988) 6.866 0.858 ( -5.590 0.000 3.988) 6.866 0.958 ( 0.976 0.000 -1.625) 1.895 0.958 ( 0.976 0.000 1.625) 1.895 1.041 ( -1.755 0.000 -6.965) 7.182 1.041 ( -1.755 0.000 6.965) 7.182 1.170 ( 3.349 -0.000 -1.594) 3.709 1.170 ( 3.349 0.000 1.594) 3.709 1.180 ( 2.603 0.000 -3.334) 4.230 1.180 ( 2.603 -0.000 3.334) 4.230 1.470 ( -0.712 -0.000 -1.956) 2.081 1.470 ( -0.712 0.000 1.956) 2.081 1.501 ( -1.417 0.000 -1.830) 2.315 1.501 ( -1.417 0.000 1.830) 2.315 1.578 ( 2.135 0.000 -5.044) 5.477 1.578 ( 2.135 0.000 5.044) 5.477 1.727 ( 3.852 0.000 -6.324) 7.405 1.727 ( 3.852 0.000 6.324) 7.405 1.914 ( -1.933 0.000 -2.465) 3.133 1.914 ( -1.933 0.000 2.465) 3.133 2.113 ( 7.050 0.000 -9.405) 11.754 2.113 ( 7.050 0.000 9.405) 11.754 2.296 ( -1.419 0.000 -2.014) 2.464 2.296 ( -1.419 0.000 2.014) 2.464 2.319 ( -6.331 -0.000 -5.393) 8.317 2.319 ( -6.331 0.000 5.393) 8.317 2.429 ( 0.080 0.000 -6.292) 6.293 2.429 ( 0.080 0.000 6.292) 6.293 2.568 ( -2.412 0.000 -3.552) 4.294 2.568 ( -2.412 0.000 3.552) 4.294 2.616 ( 2.609 0.000 -0.965) 2.781 2.616 ( 2.609 0.000 0.965) 2.781 2.794 ( 4.138 0.000 -4.073) 5.806 2.794 ( 4.138 0.000 4.073) 5.806 4.317 ( -2.126 0.000 -6.560) 6.896 4.317 ( -2.126 0.000 6.560) 6.896 4.428 ( 1.160 0.000 -8.590) 8.668 4.428 ( 1.160 0.000 8.590) 8.668 4.869 ( -1.505 0.000 -12.682) 12.771 4.869 ( -1.505 0.000 12.682) 12.771 4.912 ( -0.297 0.000 -12.607) 12.611 4.912 ( -0.297 0.000 12.607) 12.611 6.244 ( 1.370 -0.000 -14.594) 14.658 6.244 ( 1.370 0.000 14.594) 14.658 6.254 ( 1.698 0.000 -12.288) 12.404 6.254 ( 1.698 0.000 12.288) 12.404 9.017 ( -1.919 0.000 -10.783) 10.953 9.017 ( -1.919 0.000 10.783) 10.953 9.051 ( -0.974 0.000 -8.426) 8.482 9.051 ( -0.974 0.000 8.426) 8.482 10.177 ( 1.913 -0.000 -3.139) 3.676 10.177 ( 1.913 0.000 3.139) 3.676 10.196 ( 2.425 0.000 -6.280) 6.732 10.196 ( 2.425 -0.000 6.280) 6.732 10.975 ( -0.903 0.000 -4.147) 4.244 10.975 ( -0.903 0.000 4.147) 4.244 10.978 ( -0.808 0.000 -1.891) 2.057 10.978 ( -0.808 -0.000 1.891) 2.057 12.994 ( -0.210 -0.000 -3.115) 3.122 12.994 ( -0.210 -0.000 3.115) 3.122 13.001 ( -0.006 0.000 -3.481) 3.481 13.001 ( -0.006 0.000 3.481) 3.481 13.354 ( -0.136 0.000 -5.364) 5.366 13.354 ( -0.136 0.000 5.364) 5.366 13.371 ( 0.365 0.000 -4.609) 4.624 13.371 ( 0.365 0.000 4.609) 4.624 13.814 ( 0.150 0.000 -1.228) 1.237 13.814 ( 0.150 -0.000 1.228) 1.237 13.817 ( 0.217 -0.000 -2.120) 2.131 13.817 ( 0.217 0.000 2.120) 2.131 ======================= Grid point 197 (63/64) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -3.733 0.000 -3.707) 5.261 0.748 ( -3.733 0.000 3.707) 5.261 0.764 ( -2.689 0.000 -3.849) 4.695 0.764 ( -2.689 0.000 3.849) 4.695 0.995 ( 1.872 0.000 -2.249) 2.926 0.995 ( 1.872 0.000 2.249) 2.926 1.011 ( -0.353 0.000 -2.860) 2.881 1.011 ( -0.353 0.000 2.860) 2.881 1.218 ( 0.972 0.000 -4.285) 4.394 1.218 ( 0.972 -0.000 4.285) 4.394 1.226 ( 1.582 0.000 -0.994) 1.868 1.226 ( 1.582 0.000 0.994) 1.868 1.456 ( -1.574 0.000 -2.636) 3.070 1.456 ( -1.574 -0.000 2.636) 3.070 1.458 ( -0.433 0.000 -2.095) 2.139 1.458 ( -0.433 0.000 2.095) 2.139 1.688 ( 6.656 0.000 -1.716) 6.873 1.688 ( 6.656 0.000 1.716) 6.873 1.786 ( 1.829 0.000 -3.043) 3.551 1.786 ( 1.829 0.000 3.043) 3.551 1.890 ( -0.405 0.000 -1.603) 1.653 1.890 ( -0.405 0.000 1.603) 1.653 2.102 ( -8.866 0.000 -7.521) 11.626 2.102 ( -8.866 0.000 7.521) 11.626 2.269 ( 2.727 0.000 -1.582) 3.153 2.269 ( 2.727 -0.000 1.582) 3.153 2.277 ( -0.327 -0.000 -2.092) 2.118 2.277 ( -0.327 0.000 2.092) 2.118 2.461 ( 2.677 0.000 -5.451) 6.073 2.461 ( 2.677 0.000 5.451) 6.073 2.607 ( 5.565 0.000 -4.119) 6.923 2.607 ( 5.565 0.000 4.119) 6.923 2.627 ( -1.692 0.000 -3.656) 4.028 2.627 ( -1.692 0.000 3.656) 4.028 2.822 ( -1.555 0.000 -6.855) 7.029 2.822 ( -1.555 0.000 6.855) 7.029 4.306 ( 1.231 0.000 -6.066) 6.190 4.306 ( 1.231 0.000 6.066) 6.190 4.418 ( -2.009 0.000 -7.766) 8.022 4.418 ( -2.009 0.000 7.766) 8.022 4.851 ( -0.119 0.000 -12.240) 12.241 4.851 ( -0.119 0.000 12.240) 12.241 4.892 ( -1.390 0.000 -12.127) 12.206 4.892 ( -1.390 0.000 12.127) 12.206 6.279 ( 1.665 -0.000 -13.503) 13.605 6.279 ( 1.665 0.000 13.503) 13.605 6.290 ( 1.397 -0.000 -11.160) 11.247 6.290 ( 1.397 0.000 11.160) 11.247 8.985 ( -0.917 0.000 -10.292) 10.333 8.985 ( -0.917 0.000 10.292) 10.333 9.018 ( -1.912 0.000 -7.972) 8.198 9.018 ( -1.912 0.000 7.972) 8.198 10.228 ( 2.529 0.000 -2.300) 3.418 10.228 ( 2.529 0.000 2.300) 3.418 10.247 ( 1.955 0.000 -5.654) 5.982 10.247 ( 1.955 0.000 5.654) 5.982 10.954 ( -0.928 0.000 -4.108) 4.211 10.954 ( -0.928 0.000 4.108) 4.211 10.957 ( -1.029 0.000 -1.515) 1.831 10.957 ( -1.029 -0.000 1.515) 1.831 12.991 ( -0.046 0.000 -2.616) 2.616 12.991 ( -0.046 0.000 2.616) 2.616 12.998 ( -0.237 -0.000 -3.031) 3.040 12.998 ( -0.237 0.000 3.031) 3.040 13.357 ( 0.390 0.000 -5.501) 5.515 13.357 ( 0.390 0.000 5.501) 5.515 13.375 ( -0.102 0.000 -4.681) 4.682 13.375 ( -0.102 0.000 4.681) 4.682 13.819 ( 0.230 0.000 -0.486) 0.537 13.819 ( 0.230 -0.000 0.486) 0.537 13.821 ( 0.157 0.000 -1.806) 1.813 13.821 ( 0.157 0.000 1.806) 1.813 ======================= Grid point 201 (64/64) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -0.867 0.000 -3.882) 3.977 0.719 ( 0.867 0.000 -3.882) 3.977 0.719 ( -0.867 0.000 3.882) 3.977 0.719 ( 0.867 0.000 3.882) 3.977 1.016 ( -0.023 0.000 -3.495) 3.495 1.016 ( 0.023 0.000 -3.495) 3.495 1.016 ( -0.023 0.000 3.495) 3.495 1.016 ( 0.023 0.000 3.495) 3.495 1.232 ( -0.551 0.000 -3.365) 3.410 1.232 ( 0.551 0.000 -3.365) 3.410 1.232 ( -0.551 -0.000 3.365) 3.410 1.232 ( 0.551 0.000 3.365) 3.410 1.448 ( -0.446 0.000 -3.039) 3.072 1.448 ( 0.446 0.000 -3.039) 3.072 1.448 ( -0.446 0.000 3.039) 3.072 1.448 ( 0.446 0.000 3.039) 3.072 1.795 ( -1.857 0.000 -2.632) 3.221 1.795 ( 1.857 0.000 -2.632) 3.221 1.795 ( -1.857 0.000 2.632) 3.221 1.795 ( 1.857 0.000 2.632) 3.221 1.931 ( -5.876 0.000 -3.653) 6.919 1.931 ( 5.876 0.000 -3.653) 6.919 1.931 ( -5.876 0.000 3.653) 6.919 1.931 ( 5.876 0.000 3.653) 6.919 2.282 ( -0.550 0.000 -1.720) 1.805 2.282 ( 0.550 0.000 -1.720) 1.805 2.282 ( -0.550 0.000 1.720) 1.805 2.282 ( 0.550 0.000 1.720) 1.805 2.552 ( -4.908 0.000 -4.627) 6.745 2.552 ( 4.908 0.000 -4.627) 6.745 2.552 ( -4.908 0.000 4.627) 6.745 2.552 ( 4.908 0.000 4.627) 6.745 2.739 ( -5.922 0.000 -8.175) 10.095 2.739 ( 5.922 0.000 -8.175) 10.095 2.739 ( -5.922 0.000 8.175) 10.095 2.739 ( 5.922 0.000 8.175) 10.095 4.358 ( -3.238 0.000 -6.448) 7.215 4.358 ( 3.238 0.000 -6.448) 7.215 4.358 ( -3.238 0.000 6.448) 7.215 4.358 ( 3.238 0.000 6.448) 7.215 4.863 ( -1.184 0.000 -11.947) 12.006 4.863 ( 1.184 0.000 -11.947) 12.006 4.863 ( -1.184 0.000 11.947) 12.006 4.863 ( 1.184 0.000 11.947) 12.006 6.302 ( -0.327 0.000 -11.794) 11.798 6.302 ( 0.327 0.000 -11.794) 11.798 6.302 ( -0.327 0.000 11.794) 11.798 6.302 ( 0.327 0.000 11.794) 11.798 8.985 ( -0.951 0.000 -8.936) 8.986 8.985 ( 0.951 0.000 -8.936) 8.986 8.985 ( -0.951 0.000 8.936) 8.986 8.985 ( 0.951 0.000 8.936) 8.986 10.264 ( -0.519 0.000 -3.566) 3.603 10.264 ( 0.519 0.000 -3.566) 3.603 10.264 ( -0.519 0.000 3.566) 3.603 10.264 ( 0.519 0.000 3.566) 3.603 10.944 ( -0.092 0.000 -2.753) 2.754 10.944 ( 0.092 0.000 -2.753) 2.754 10.944 ( -0.092 0.000 2.753) 2.754 10.944 ( 0.092 0.000 2.753) 2.754 12.993 ( -0.202 0.000 -2.605) 2.613 12.993 ( 0.202 0.000 -2.605) 2.613 12.993 ( -0.202 0.000 2.605) 2.613 12.993 ( 0.202 0.000 2.605) 2.613 13.368 ( -0.500 0.000 -5.134) 5.158 13.368 ( 0.500 0.000 -5.134) 5.158 13.368 ( -0.500 0.000 5.134) 5.158 13.368 ( 0.500 0.000 5.134) 5.158 13.822 ( -0.067 0.000 -1.012) 1.014 13.822 ( 0.067 0.000 -1.012) 1.014 13.822 ( -0.067 0.000 1.012) 1.014 13.822 ( 0.067 0.000 1.012) 1.014 =================== 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 3/15552 10.0 18.005 14.603 18.422 0.000 0.000 -0.000 3/15552 20.0 5.070 3.972 5.063 0.000 0.000 -0.000 3/15552 30.0 2.882 2.183 2.929 0.000 0.000 -0.000 3/15552 40.0 2.091 1.543 2.347 0.000 0.000 -0.000 3/15552 50.0 1.678 1.217 2.193 0.000 0.000 -0.000 3/15552 60.0 1.416 1.017 2.156 0.000 0.000 -0.000 3/15552 70.0 1.232 0.879 2.133 0.000 0.000 -0.000 3/15552 80.0 1.093 0.777 2.095 0.000 0.000 -0.000 3/15552 90.0 0.984 0.697 2.041 0.000 0.000 -0.000 3/15552 100.0 0.895 0.632 1.976 0.000 0.000 -0.000 3/15552 110.0 0.821 0.579 1.904 0.000 0.000 -0.000 3/15552 120.0 0.759 0.534 1.830 0.000 0.000 -0.000 3/15552 130.0 0.706 0.496 1.757 0.000 0.000 -0.000 3/15552 140.0 0.660 0.463 1.686 0.000 0.000 -0.000 3/15552 150.0 0.620 0.435 1.617 0.000 0.000 -0.000 3/15552 160.0 0.584 0.409 1.552 0.000 0.000 -0.000 3/15552 170.0 0.552 0.387 1.491 0.000 0.000 -0.000 3/15552 180.0 0.524 0.367 1.433 0.000 0.000 -0.000 3/15552 190.0 0.498 0.348 1.378 0.000 0.000 -0.000 3/15552 200.0 0.475 0.332 1.327 0.000 0.000 -0.000 3/15552 210.0 0.454 0.317 1.279 0.000 0.000 -0.000 3/15552 220.0 0.434 0.304 1.234 0.000 0.000 -0.000 3/15552 230.0 0.417 0.291 1.191 0.000 0.000 -0.000 3/15552 240.0 0.400 0.279 1.151 0.000 0.000 -0.000 3/15552 250.0 0.385 0.269 1.113 0.000 0.000 -0.000 3/15552 260.0 0.371 0.259 1.078 0.000 0.000 -0.000 3/15552 270.0 0.358 0.250 1.044 0.000 0.000 -0.000 3/15552 280.0 0.346 0.241 1.012 0.000 0.000 -0.000 3/15552 290.0 0.334 0.233 0.982 0.000 0.000 -0.000 3/15552 300.0 0.324 0.226 0.954 0.000 0.000 -0.000 3/15552 310.0 0.314 0.219 0.927 0.000 0.000 -0.000 3/15552 320.0 0.304 0.212 0.902 0.000 0.000 -0.000 3/15552 330.0 0.295 0.206 0.877 0.000 0.000 -0.000 3/15552 340.0 0.287 0.200 0.854 0.000 0.000 -0.000 3/15552 350.0 0.279 0.195 0.832 0.000 0.000 -0.000 3/15552 360.0 0.271 0.189 0.812 0.000 0.000 -0.000 3/15552 370.0 0.264 0.184 0.792 0.000 0.000 -0.000 3/15552 380.0 0.258 0.180 0.773 0.000 0.000 -0.000 3/15552 390.0 0.251 0.175 0.755 0.000 0.000 -0.000 3/15552 400.0 0.245 0.171 0.737 0.000 0.000 -0.000 3/15552 410.0 0.239 0.167 0.721 0.000 0.000 -0.000 3/15552 420.0 0.234 0.163 0.705 0.000 0.000 -0.000 3/15552 430.0 0.228 0.159 0.689 0.000 0.000 -0.000 3/15552 440.0 0.223 0.156 0.675 0.000 0.000 -0.000 3/15552 450.0 0.218 0.152 0.661 0.000 0.000 -0.000 3/15552 460.0 0.214 0.149 0.647 0.000 0.000 -0.000 3/15552 470.0 0.209 0.146 0.634 0.000 0.000 -0.000 3/15552 480.0 0.205 0.143 0.622 0.000 0.000 -0.000 3/15552 490.0 0.201 0.140 0.610 0.000 0.000 -0.000 3/15552 500.0 0.197 0.137 0.598 0.000 0.000 -0.000 3/15552 510.0 0.193 0.135 0.587 0.000 0.000 -0.000 3/15552 520.0 0.190 0.132 0.576 0.000 0.000 -0.000 3/15552 530.0 0.186 0.130 0.566 0.000 0.000 -0.000 3/15552 540.0 0.183 0.127 0.556 0.000 0.000 -0.000 3/15552 550.0 0.179 0.125 0.546 0.000 0.000 -0.000 3/15552 560.0 0.176 0.123 0.537 0.000 0.000 -0.000 3/15552 570.0 0.173 0.121 0.528 0.000 0.000 -0.000 3/15552 580.0 0.170 0.119 0.519 0.000 0.000 -0.000 3/15552 590.0 0.167 0.117 0.511 0.000 0.000 -0.000 3/15552 600.0 0.165 0.115 0.503 0.000 0.000 -0.000 3/15552 610.0 0.162 0.113 0.495 0.000 0.000 -0.000 3/15552 620.0 0.159 0.111 0.487 0.000 0.000 -0.000 3/15552 630.0 0.157 0.109 0.480 0.000 0.000 -0.000 3/15552 640.0 0.154 0.108 0.472 0.000 0.000 -0.000 3/15552 650.0 0.152 0.106 0.465 0.000 0.000 -0.000 3/15552 660.0 0.150 0.104 0.458 0.000 0.000 -0.000 3/15552 670.0 0.148 0.103 0.452 0.000 0.000 -0.000 3/15552 680.0 0.145 0.101 0.445 0.000 0.000 -0.000 3/15552 690.0 0.143 0.100 0.439 0.000 0.000 -0.000 3/15552 700.0 0.141 0.099 0.433 0.000 0.000 -0.000 3/15552 710.0 0.139 0.097 0.427 0.000 0.000 -0.000 3/15552 720.0 0.137 0.096 0.421 0.000 0.000 -0.000 3/15552 730.0 0.136 0.095 0.416 0.000 0.000 -0.000 3/15552 740.0 0.134 0.093 0.410 0.000 0.000 -0.000 3/15552 750.0 0.132 0.092 0.405 0.000 0.000 -0.000 3/15552 760.0 0.130 0.091 0.400 0.000 0.000 -0.000 3/15552 770.0 0.129 0.090 0.395 0.000 0.000 -0.000 3/15552 780.0 0.127 0.089 0.390 0.000 0.000 -0.000 3/15552 790.0 0.125 0.087 0.385 0.000 0.000 -0.000 3/15552 800.0 0.124 0.086 0.380 0.000 0.000 -0.000 3/15552 810.0 0.122 0.085 0.376 0.000 0.000 -0.000 3/15552 820.0 0.121 0.084 0.371 0.000 0.000 -0.000 3/15552 830.0 0.119 0.083 0.367 0.000 0.000 -0.000 3/15552 840.0 0.118 0.082 0.362 0.000 0.000 -0.000 3/15552 850.0 0.117 0.081 0.358 0.000 0.000 -0.000 3/15552 860.0 0.115 0.080 0.354 0.000 0.000 -0.000 3/15552 870.0 0.114 0.079 0.350 0.000 0.000 -0.000 3/15552 880.0 0.113 0.079 0.346 0.000 0.000 -0.000 3/15552 890.0 0.111 0.078 0.342 0.000 0.000 -0.000 3/15552 900.0 0.110 0.077 0.339 0.000 0.000 -0.000 3/15552 910.0 0.109 0.076 0.335 0.000 0.000 -0.000 3/15552 920.0 0.108 0.075 0.331 0.000 0.000 -0.000 3/15552 930.0 0.107 0.074 0.328 0.000 0.000 -0.000 3/15552 940.0 0.106 0.074 0.325 0.000 0.000 -0.000 3/15552 950.0 0.104 0.073 0.321 0.000 0.000 -0.000 3/15552 960.0 0.103 0.072 0.318 0.000 0.000 -0.000 3/15552 970.0 0.102 0.071 0.315 0.000 0.000 -0.000 3/15552 980.0 0.101 0.071 0.311 0.000 0.000 -0.000 3/15552 990.0 0.100 0.070 0.308 0.000 0.000 -0.000 3/15552 1000.0 0.099 0.069 0.305 0.000 0.000 -0.000 3/15552 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:42:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|