----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:58:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3c (161) Number of symmetry operations in supercell: 18 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.760812127062860 3.326006432310596 4.447208616666662 b -5.760812127062849 3.326006432310596 4.447208616666662 c 0.000000000000006 -6.652012864621203 4.447208616666662 Atomic positions (fractional): *1 K 0.99930023226484 0.47722813918040 0.54128677193544 39.098 2 K 0.47722813918039 0.54128677193545 0.99930023226484 39.098 3 K 0.54128677193544 0.99930023226484 0.47722813918039 39.098 4 K 0.49930023226484 0.04128677193545 0.97722813918040 39.098 5 K 0.04128677193545 0.97722813918040 0.49930023226484 39.098 6 K 0.97722813918040 0.49930023226484 0.04128677193545 39.098 *7 Se 0.83655355842865 0.17338753378752 0.79965318458660 78.960 *8 Se 0.68563408947460 0.68563408947460 0.68563408947460 78.960 9 Se 0.33655355842865 0.29965318458660 0.67338753378752 78.960 10 Se 0.17338753378752 0.79965318458660 0.83655355842865 78.960 11 Se 0.79965318458660 0.83655355842865 0.17338753378752 78.960 12 Se 0.67338753378752 0.33655355842865 0.29965318458660 78.960 13 Se 0.29965318458660 0.67338753378752 0.33655355842865 78.960 14 Se 0.18563408947460 0.18563408947460 0.18563408947460 78.960 *15 Sb 0.99845650367528 0.99845650367528 0.99845650367528 121.760 16 Sb 0.49845650367527 0.49845650367528 0.49845650367527 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.521624254125710 0.000000000000000 0.000000000000000 b -5.760812127062855 9.978019296931800 0.000000000000000 c 0.000000000000000 0.000000000000000 13.341625849999998 Atomic positions (fractional): *1 K 0.32669518447128 0.13131827585812 0.67260504779356 39.098 > 1 2 K 0.80462309138683 0.67330481552872 0.67260504779356 39.098 > 2 3 K 0.86868172414188 0.19537690861317 0.67260504779356 39.098 > 3 4 K 0.99336185113795 0.52871024194650 0.50593838112689 39.098 > 4 5 K 0.53534839080855 0.00663814886205 0.50593838112689 39.098 > 5 6 K 0.47128975805350 0.46465160919145 0.50593838112689 39.098 > 6 7 K 0.99336185113795 0.46465160919145 0.00593838112689 39.098 > 1 8 K 0.47128975805350 0.00663814886205 0.00593838112689 39.098 > 2 9 K 0.53534839080855 0.52871024194650 0.00593838112689 39.098 > 3 10 K 0.66002851780461 0.86204357527983 0.83927171446023 39.098 > 4 11 K 0.20201505747522 0.33997148219539 0.83927171446023 39.098 > 5 12 K 0.13795642472017 0.79798494252478 0.83927171446023 39.098 > 6 13 K 0.66002851780461 0.79798494252478 0.33927171446023 39.098 > 1 14 K 0.13795642472017 0.33997148219539 0.33927171446023 39.098 > 2 15 K 0.20201505747522 0.86204357527983 0.33927171446023 39.098 > 3 16 K 0.32669518447128 0.19537690861317 0.17260504779356 39.098 > 4 17 K 0.86868172414188 0.67330481552872 0.17260504779356 39.098 > 5 18 K 0.80462309138683 0.13131827585812 0.17260504779356 39.098 > 6 *19 Se 0.23335546616106 0.80354490768099 0.60319809226759 78.960 > 7 *20 Se 0.00000000000000 0.00000000000000 0.68563408947460 78.960 > 8 21 Se 0.90002213282772 0.76314389181340 0.43653142560092 78.960 > 9 22 Se 0.57018944151993 0.76664453383894 0.60319809226759 78.960 > 10 23 Se 0.19645509231901 0.42981055848007 0.60319809226759 78.960 > 11 24 Se 0.23685610818660 0.13687824101432 0.43653142560092 78.960 > 12 25 Se 0.86312175898568 0.09997786717228 0.43653142560092 78.960 > 13 26 Se 0.00000000000000 0.00000000000000 0.18563408947460 78.960 > 14 27 Se 0.90002213282772 0.13687824101432 0.93653142560092 78.960 > 7 28 Se 0.66666666666667 0.33333333333333 0.01896742280793 78.960 > 8 29 Se 0.56668879949439 0.09647722514673 0.76986475893426 78.960 > 9 30 Se 0.23685610818660 0.09997786717228 0.93653142560092 78.960 > 10 31 Se 0.86312175898568 0.76314389181340 0.93653142560092 78.960 > 11 32 Se 0.90352277485327 0.47021157434766 0.76986475893426 78.960 > 12 33 Se 0.52978842565234 0.43331120050561 0.76986475893426 78.960 > 13 34 Se 0.66666666666667 0.33333333333333 0.51896742280793 78.960 > 14 35 Se 0.56668879949439 0.47021157434766 0.26986475893426 78.960 > 7 36 Se 0.33333333333333 0.66666666666667 0.35230075614127 78.960 > 8 37 Se 0.23335546616106 0.42981055848007 0.10319809226759 78.960 > 9 38 Se 0.90352277485327 0.43331120050561 0.26986475893426 78.960 > 10 39 Se 0.52978842565234 0.09647722514673 0.26986475893426 78.960 > 11 40 Se 0.57018944151993 0.80354490768099 0.10319809226759 78.960 > 12 41 Se 0.19645509231901 0.76664453383894 0.10319809226759 78.960 > 13 42 Se 0.33333333333333 0.66666666666667 0.85230075614127 78.960 > 14 *43 Sb 0.00000000000000 0.00000000000000 0.99845650367528 121.760 > 15 44 Sb 0.00000000000000 0.00000000000000 0.49845650367527 121.760 > 16 45 Sb 0.66666666666667 0.33333333333333 0.33178983700861 121.760 > 15 46 Sb 0.66666666666667 0.33333333333333 0.83178983700861 121.760 > 16 47 Sb 0.33333333333333 0.66666666666667 0.66512317034194 121.760 > 15 48 Sb 0.33333333333333 0.66666666666667 0.16512317034194 121.760 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.521624254125710 0.000000000000000 0.000000000000000 b -5.760812127062855 9.978019296931800 0.000000000000000 c 0.000000000000000 0.000000000000000 13.341625849999998 Atomic positions (fractional): *1 K 0.32669518447128 0.13131827585812 0.67260504779356 39.098 > 1 2 K 0.80462309138683 0.67330481552872 0.67260504779356 39.098 > 2 3 K 0.86868172414188 0.19537690861317 0.67260504779356 39.098 > 3 4 K 0.99336185113795 0.52871024194650 0.50593838112689 39.098 > 4 5 K 0.53534839080855 0.00663814886205 0.50593838112689 39.098 > 5 6 K 0.47128975805350 0.46465160919145 0.50593838112689 39.098 > 6 7 K 0.99336185113795 0.46465160919145 0.00593838112689 39.098 > 1 8 K 0.47128975805350 0.00663814886205 0.00593838112689 39.098 > 2 9 K 0.53534839080855 0.52871024194650 0.00593838112689 39.098 > 3 10 K 0.66002851780461 0.86204357527983 0.83927171446023 39.098 > 4 11 K 0.20201505747522 0.33997148219539 0.83927171446023 39.098 > 5 12 K 0.13795642472017 0.79798494252478 0.83927171446023 39.098 > 6 13 K 0.66002851780461 0.79798494252478 0.33927171446023 39.098 > 1 14 K 0.13795642472017 0.33997148219539 0.33927171446023 39.098 > 2 15 K 0.20201505747522 0.86204357527983 0.33927171446023 39.098 > 3 16 K 0.32669518447128 0.19537690861317 0.17260504779356 39.098 > 4 17 K 0.86868172414188 0.67330481552872 0.17260504779356 39.098 > 5 18 K 0.80462309138683 0.13131827585812 0.17260504779356 39.098 > 6 *19 Se 0.23335546616106 0.80354490768099 0.60319809226759 78.960 > 7 *20 Se 0.00000000000000 0.00000000000000 0.68563408947460 78.960 > 8 21 Se 0.90002213282772 0.76314389181340 0.43653142560092 78.960 > 9 22 Se 0.57018944151993 0.76664453383894 0.60319809226759 78.960 > 10 23 Se 0.19645509231901 0.42981055848007 0.60319809226759 78.960 > 11 24 Se 0.23685610818660 0.13687824101432 0.43653142560092 78.960 > 12 25 Se 0.86312175898568 0.09997786717228 0.43653142560092 78.960 > 13 26 Se 0.00000000000000 0.00000000000000 0.18563408947460 78.960 > 14 27 Se 0.90002213282772 0.13687824101432 0.93653142560092 78.960 > 7 28 Se 0.66666666666667 0.33333333333333 0.01896742280793 78.960 > 8 29 Se 0.56668879949439 0.09647722514673 0.76986475893426 78.960 > 9 30 Se 0.23685610818660 0.09997786717228 0.93653142560092 78.960 > 10 31 Se 0.86312175898568 0.76314389181340 0.93653142560092 78.960 > 11 32 Se 0.90352277485327 0.47021157434766 0.76986475893426 78.960 > 12 33 Se 0.52978842565234 0.43331120050561 0.76986475893426 78.960 > 13 34 Se 0.66666666666667 0.33333333333333 0.51896742280793 78.960 > 14 35 Se 0.56668879949439 0.47021157434766 0.26986475893426 78.960 > 7 36 Se 0.33333333333333 0.66666666666667 0.35230075614127 78.960 > 8 37 Se 0.23335546616106 0.42981055848007 0.10319809226759 78.960 > 9 38 Se 0.90352277485327 0.43331120050561 0.26986475893426 78.960 > 10 39 Se 0.52978842565234 0.09647722514673 0.26986475893426 78.960 > 11 40 Se 0.57018944151993 0.80354490768099 0.10319809226759 78.960 > 12 41 Se 0.19645509231901 0.76664453383894 0.10319809226759 78.960 > 13 42 Se 0.33333333333333 0.66666666666667 0.85230075614127 78.960 > 14 *43 Sb 0.00000000000000 0.00000000000000 0.99845650367528 121.760 > 15 44 Sb 0.00000000000000 0.00000000000000 0.49845650367527 121.760 > 16 45 Sb 0.66666666666667 0.33333333333333 0.33178983700861 121.760 > 15 46 Sb 0.66666666666667 0.33333333333333 0.83178983700861 121.760 > 16 47 Sb 0.33333333333333 0.66666666666667 0.66512317034194 121.760 > 15 48 Sb 0.33333333333333 0.66666666666667 0.16512317034194 121.760 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8564770 -0.0000000 0.0000000 0.0000000 4.8564770 0.0000000 0.0000000 0.0000000 5.0215126 -------------------------- Born effective charges -------------------------- 1 K 1.2880804 0.0861658 0.0629969 0.1919635 1.1612534 0.1272922 0.1700012 0.0651846 1.2073647 2 K 1.0725266 -0.0675134 0.0787398 0.0382842 1.3768072 -0.1182030 -0.0285491 -0.1798177 1.2073647 3 K 1.3133936 -0.1773489 -0.1417367 -0.0715512 1.1359401 -0.0090891 -0.1414522 0.1146331 1.2073647 4 K 1.3133936 0.1773489 0.1417367 0.0715512 1.1359401 -0.0090891 0.1414522 0.1146331 1.2073647 5 K 1.0725266 0.0675134 -0.0787398 -0.0382842 1.3768072 -0.1182030 0.0285491 -0.1798177 1.2073647 6 K 1.2880804 -0.0861658 -0.0629969 -0.1919635 1.1612534 0.1272922 -0.1700012 0.0651846 1.2073647 7 Se -1.6395366 0.3464220 -0.1043276 0.2744580 -1.6991185 0.1271674 -0.1413097 0.1541441 -1.5514544 8 Se -1.3236960 -0.0274457 0.0000000 0.0274457 -1.3236960 0.0000000 0.0000000 -0.0000000 -1.7468440 9 Se -1.4153740 0.1450377 0.0579664 0.2170017 -1.9232810 -0.1539341 0.0628378 -0.1994498 -1.5514544 10 Se -1.9530719 -0.0934383 0.1622940 -0.1654023 -1.3855831 0.0267666 0.2041475 0.0453057 -1.5514544 11 Se -1.4153740 -0.1450377 -0.0579664 -0.2170017 -1.9232810 -0.1539341 -0.0628378 -0.1994498 -1.5514544 12 Se -1.6395366 -0.3464220 0.1043276 -0.2744580 -1.6991185 0.1271674 0.1413097 0.1541441 -1.5514544 13 Se -1.9530719 0.0934383 -0.1622940 0.1654023 -1.3855831 0.0267666 -0.2041475 0.0453057 -1.5514544 14 Se -1.3236960 0.0274457 0.0000000 -0.0274457 -1.3236960 0.0000000 0.0000000 -0.0000000 -1.7468440 15 Sb 2.6576779 -0.0182358 0.0000000 0.0182358 2.6576779 0.0000000 0.0000000 -0.0000000 2.7791131 16 Sb 2.6576779 0.0182358 0.0000000 -0.0182358 2.6576779 0.0000000 0.0000000 -0.0000000 2.7791131 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (592, 568), data: False |-- (78, 74), data: True |-- (240, 232), data: True |-- (274, 262), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 320 - Time: 0.269 Solver_block: 200 / 320 - Time: 0.236 Solver_block: 300 / 320 - Time: 0.252 Solver_block: 320 / 320 - Time: 0.061 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.840 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 144/144 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (592, 568), data: False |-- (78, 74), data: True |-- (240, 232), data: True |-- (274, 262), 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 2026-01-07 22:58:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:58:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3c (161) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.760812127062860 3.326006432310596 4.447208616666662 b -5.760812127062849 3.326006432310596 4.447208616666662 c 0.000000000000006 -6.652012864621203 4.447208616666662 Atomic positions (fractional): 1 K 0.99930023226484 0.47722813918040 0.54128677193544 39.098 2 K 0.47722813918039 0.54128677193545 0.99930023226484 39.098 3 K 0.54128677193544 0.99930023226484 0.47722813918039 39.098 4 K 0.49930023226484 0.04128677193545 0.97722813918040 39.098 5 K 0.04128677193545 0.97722813918040 0.49930023226484 39.098 6 K 0.97722813918040 0.49930023226484 0.04128677193545 39.098 7 Se 0.83655355842865 0.17338753378752 0.79965318458660 78.960 8 Se 0.68563408947460 0.68563408947460 0.68563408947460 78.960 9 Se 0.33655355842865 0.29965318458660 0.67338753378752 78.960 10 Se 0.17338753378752 0.79965318458660 0.83655355842865 78.960 11 Se 0.79965318458660 0.83655355842865 0.17338753378752 78.960 12 Se 0.67338753378752 0.33655355842865 0.29965318458660 78.960 13 Se 0.29965318458660 0.67338753378752 0.33655355842865 78.960 14 Se 0.18563408947460 0.18563408947460 0.18563408947460 78.960 15 Sb 0.99845650367528 0.99845650367528 0.99845650367528 121.760 16 Sb 0.49845650367527 0.49845650367528 0.49845650367527 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.521624254125710 0.000000000000000 0.000000000000000 b -5.760812127062855 9.978019296931800 0.000000000000000 c 0.000000000000000 0.000000000000000 13.341625849999998 Atomic positions (fractional): 1 K 0.32669518447128 0.13131827585812 0.67260504779356 39.098 > 1 2 K 0.80462309138683 0.67330481552872 0.67260504779356 39.098 > 2 3 K 0.86868172414188 0.19537690861317 0.67260504779356 39.098 > 3 4 K 0.99336185113795 0.52871024194650 0.50593838112689 39.098 > 4 5 K 0.53534839080855 0.00663814886205 0.50593838112689 39.098 > 5 6 K 0.47128975805350 0.46465160919145 0.50593838112689 39.098 > 6 7 K 0.99336185113795 0.46465160919145 0.00593838112689 39.098 > 1 8 K 0.47128975805350 0.00663814886205 0.00593838112689 39.098 > 2 9 K 0.53534839080855 0.52871024194650 0.00593838112689 39.098 > 3 10 K 0.66002851780461 0.86204357527983 0.83927171446023 39.098 > 4 11 K 0.20201505747522 0.33997148219539 0.83927171446023 39.098 > 5 12 K 0.13795642472017 0.79798494252478 0.83927171446023 39.098 > 6 13 K 0.66002851780461 0.79798494252478 0.33927171446023 39.098 > 1 14 K 0.13795642472017 0.33997148219539 0.33927171446023 39.098 > 2 15 K 0.20201505747522 0.86204357527983 0.33927171446023 39.098 > 3 16 K 0.32669518447128 0.19537690861317 0.17260504779356 39.098 > 4 17 K 0.86868172414188 0.67330481552872 0.17260504779356 39.098 > 5 18 K 0.80462309138683 0.13131827585812 0.17260504779356 39.098 > 6 19 Se 0.23335546616106 0.80354490768099 0.60319809226759 78.960 > 19 20 Se 0.00000000000000 0.00000000000000 0.68563408947460 78.960 > 20 21 Se 0.90002213282772 0.76314389181340 0.43653142560092 78.960 > 21 22 Se 0.57018944151993 0.76664453383894 0.60319809226759 78.960 > 22 23 Se 0.19645509231901 0.42981055848007 0.60319809226759 78.960 > 23 24 Se 0.23685610818660 0.13687824101432 0.43653142560092 78.960 > 24 25 Se 0.86312175898568 0.09997786717228 0.43653142560092 78.960 > 25 26 Se 0.00000000000000 0.00000000000000 0.18563408947460 78.960 > 26 27 Se 0.90002213282772 0.13687824101432 0.93653142560092 78.960 > 19 28 Se 0.66666666666667 0.33333333333333 0.01896742280793 78.960 > 20 29 Se 0.56668879949439 0.09647722514673 0.76986475893426 78.960 > 21 30 Se 0.23685610818660 0.09997786717228 0.93653142560092 78.960 > 22 31 Se 0.86312175898568 0.76314389181340 0.93653142560092 78.960 > 23 32 Se 0.90352277485327 0.47021157434766 0.76986475893426 78.960 > 24 33 Se 0.52978842565234 0.43331120050561 0.76986475893426 78.960 > 25 34 Se 0.66666666666667 0.33333333333333 0.51896742280793 78.960 > 26 35 Se 0.56668879949439 0.47021157434766 0.26986475893426 78.960 > 19 36 Se 0.33333333333333 0.66666666666667 0.35230075614127 78.960 > 20 37 Se 0.23335546616106 0.42981055848007 0.10319809226759 78.960 > 21 38 Se 0.90352277485327 0.43331120050561 0.26986475893426 78.960 > 22 39 Se 0.52978842565234 0.09647722514673 0.26986475893426 78.960 > 23 40 Se 0.57018944151993 0.80354490768099 0.10319809226759 78.960 > 24 41 Se 0.19645509231901 0.76664453383894 0.10319809226759 78.960 > 25 42 Se 0.33333333333333 0.66666666666667 0.85230075614127 78.960 > 26 43 Sb 0.00000000000000 0.00000000000000 0.99845650367528 121.760 > 43 44 Sb 0.00000000000000 0.00000000000000 0.49845650367527 121.760 > 44 45 Sb 0.66666666666667 0.33333333333333 0.33178983700861 121.760 > 43 46 Sb 0.66666666666667 0.33333333333333 0.83178983700861 121.760 > 44 47 Sb 0.33333333333333 0.66666666666667 0.66512317034194 121.760 > 43 48 Sb 0.33333333333333 0.66666666666667 0.16512317034194 121.760 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8564770 -0.0000000 0.0000000 0.0000000 4.8564770 0.0000000 0.0000000 0.0000000 5.0215126 -------------------------- Born effective charges -------------------------- 1 K 1.2880804 0.0861658 0.0629969 0.1919635 1.1612534 0.1272922 0.1700012 0.0651846 1.2073647 2 K 1.0725266 -0.0675134 0.0787398 0.0382842 1.3768072 -0.1182030 -0.0285491 -0.1798177 1.2073647 3 K 1.3133936 -0.1773489 -0.1417367 -0.0715512 1.1359401 -0.0090891 -0.1414522 0.1146331 1.2073647 4 K 1.3133936 0.1773489 0.1417367 0.0715512 1.1359401 -0.0090891 0.1414522 0.1146331 1.2073647 5 K 1.0725266 0.0675134 -0.0787398 -0.0382842 1.3768072 -0.1182030 0.0285491 -0.1798177 1.2073647 6 K 1.2880804 -0.0861658 -0.0629969 -0.1919635 1.1612534 0.1272922 -0.1700012 0.0651846 1.2073647 7 Se -1.6395366 0.3464220 -0.1043276 0.2744580 -1.6991185 0.1271674 -0.1413097 0.1541441 -1.5514544 8 Se -1.3236960 -0.0274457 0.0000000 0.0274457 -1.3236960 0.0000000 0.0000000 -0.0000000 -1.7468440 9 Se -1.4153740 0.1450377 0.0579664 0.2170017 -1.9232810 -0.1539341 0.0628378 -0.1994498 -1.5514544 10 Se -1.9530719 -0.0934383 0.1622940 -0.1654023 -1.3855831 0.0267666 0.2041475 0.0453057 -1.5514544 11 Se -1.4153740 -0.1450377 -0.0579664 -0.2170017 -1.9232810 -0.1539341 -0.0628378 -0.1994498 -1.5514544 12 Se -1.6395366 -0.3464220 0.1043276 -0.2744580 -1.6991185 0.1271674 0.1413097 0.1541441 -1.5514544 13 Se -1.9530719 0.0934383 -0.1622940 0.1654023 -1.3855831 0.0267666 -0.2041475 0.0453057 -1.5514544 14 Se -1.3236960 0.0274457 0.0000000 -0.0274457 -1.3236960 0.0000000 0.0000000 -0.0000000 -1.7468440 15 Sb 2.6576779 -0.0182358 0.0000000 0.0182358 2.6576779 0.0000000 0.0000000 -0.0000000 2.7791131 16 Sb 2.6576779 0.0182358 0.0000000 -0.0182358 2.6576779 0.0000000 0.0000000 -0.0000000 2.7791131 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 20, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:58:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:58:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3c (161) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.760812127062860 3.326006432310596 4.447208616666662 b -5.760812127062849 3.326006432310596 4.447208616666662 c 0.000000000000006 -6.652012864621203 4.447208616666662 Atomic positions (fractional): 1 K 0.99930023226484 0.47722813918040 0.54128677193544 39.098 2 K 0.47722813918039 0.54128677193545 0.99930023226484 39.098 3 K 0.54128677193544 0.99930023226484 0.47722813918039 39.098 4 K 0.49930023226484 0.04128677193545 0.97722813918040 39.098 5 K 0.04128677193545 0.97722813918040 0.49930023226484 39.098 6 K 0.97722813918040 0.49930023226484 0.04128677193545 39.098 7 Se 0.83655355842865 0.17338753378752 0.79965318458660 78.960 8 Se 0.68563408947460 0.68563408947460 0.68563408947460 78.960 9 Se 0.33655355842865 0.29965318458660 0.67338753378752 78.960 10 Se 0.17338753378752 0.79965318458660 0.83655355842865 78.960 11 Se 0.79965318458660 0.83655355842865 0.17338753378752 78.960 12 Se 0.67338753378752 0.33655355842865 0.29965318458660 78.960 13 Se 0.29965318458660 0.67338753378752 0.33655355842865 78.960 14 Se 0.18563408947460 0.18563408947460 0.18563408947460 78.960 15 Sb 0.99845650367528 0.99845650367528 0.99845650367528 121.760 16 Sb 0.49845650367527 0.49845650367528 0.49845650367527 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.521624254125710 0.000000000000000 0.000000000000000 b -5.760812127062855 9.978019296931800 0.000000000000000 c 0.000000000000000 0.000000000000000 13.341625849999998 Atomic positions (fractional): 1 K 0.32669518447128 0.13131827585812 0.67260504779356 39.098 > 1 2 K 0.80462309138683 0.67330481552872 0.67260504779356 39.098 > 2 3 K 0.86868172414188 0.19537690861317 0.67260504779356 39.098 > 3 4 K 0.99336185113795 0.52871024194650 0.50593838112689 39.098 > 4 5 K 0.53534839080855 0.00663814886205 0.50593838112689 39.098 > 5 6 K 0.47128975805350 0.46465160919145 0.50593838112689 39.098 > 6 7 K 0.99336185113795 0.46465160919145 0.00593838112689 39.098 > 1 8 K 0.47128975805350 0.00663814886205 0.00593838112689 39.098 > 2 9 K 0.53534839080855 0.52871024194650 0.00593838112689 39.098 > 3 10 K 0.66002851780461 0.86204357527983 0.83927171446023 39.098 > 4 11 K 0.20201505747522 0.33997148219539 0.83927171446023 39.098 > 5 12 K 0.13795642472017 0.79798494252478 0.83927171446023 39.098 > 6 13 K 0.66002851780461 0.79798494252478 0.33927171446023 39.098 > 1 14 K 0.13795642472017 0.33997148219539 0.33927171446023 39.098 > 2 15 K 0.20201505747522 0.86204357527983 0.33927171446023 39.098 > 3 16 K 0.32669518447128 0.19537690861317 0.17260504779356 39.098 > 4 17 K 0.86868172414188 0.67330481552872 0.17260504779356 39.098 > 5 18 K 0.80462309138683 0.13131827585812 0.17260504779356 39.098 > 6 19 Se 0.23335546616106 0.80354490768099 0.60319809226759 78.960 > 19 20 Se 0.00000000000000 0.00000000000000 0.68563408947460 78.960 > 20 21 Se 0.90002213282772 0.76314389181340 0.43653142560092 78.960 > 21 22 Se 0.57018944151993 0.76664453383894 0.60319809226759 78.960 > 22 23 Se 0.19645509231901 0.42981055848007 0.60319809226759 78.960 > 23 24 Se 0.23685610818660 0.13687824101432 0.43653142560092 78.960 > 24 25 Se 0.86312175898568 0.09997786717228 0.43653142560092 78.960 > 25 26 Se 0.00000000000000 0.00000000000000 0.18563408947460 78.960 > 26 27 Se 0.90002213282772 0.13687824101432 0.93653142560092 78.960 > 19 28 Se 0.66666666666667 0.33333333333333 0.01896742280793 78.960 > 20 29 Se 0.56668879949439 0.09647722514673 0.76986475893426 78.960 > 21 30 Se 0.23685610818660 0.09997786717228 0.93653142560092 78.960 > 22 31 Se 0.86312175898568 0.76314389181340 0.93653142560092 78.960 > 23 32 Se 0.90352277485327 0.47021157434766 0.76986475893426 78.960 > 24 33 Se 0.52978842565234 0.43331120050561 0.76986475893426 78.960 > 25 34 Se 0.66666666666667 0.33333333333333 0.51896742280793 78.960 > 26 35 Se 0.56668879949439 0.47021157434766 0.26986475893426 78.960 > 19 36 Se 0.33333333333333 0.66666666666667 0.35230075614127 78.960 > 20 37 Se 0.23335546616106 0.42981055848007 0.10319809226759 78.960 > 21 38 Se 0.90352277485327 0.43331120050561 0.26986475893426 78.960 > 22 39 Se 0.52978842565234 0.09647722514673 0.26986475893426 78.960 > 23 40 Se 0.57018944151993 0.80354490768099 0.10319809226759 78.960 > 24 41 Se 0.19645509231901 0.76664453383894 0.10319809226759 78.960 > 25 42 Se 0.33333333333333 0.66666666666667 0.85230075614127 78.960 > 26 43 Sb 0.00000000000000 0.00000000000000 0.99845650367528 121.760 > 43 44 Sb 0.00000000000000 0.00000000000000 0.49845650367527 121.760 > 44 45 Sb 0.66666666666667 0.33333333333333 0.33178983700861 121.760 > 43 46 Sb 0.66666666666667 0.33333333333333 0.83178983700861 121.760 > 44 47 Sb 0.33333333333333 0.66666666666667 0.66512317034194 121.760 > 43 48 Sb 0.33333333333333 0.66666666666667 0.16512317034194 121.760 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8564770 -0.0000000 0.0000000 0.0000000 4.8564770 0.0000000 0.0000000 0.0000000 5.0215126 -------------------------- Born effective charges -------------------------- 1 K 1.2880804 0.0861658 0.0629969 0.1919635 1.1612534 0.1272922 0.1700012 0.0651846 1.2073647 2 K 1.0725266 -0.0675134 0.0787398 0.0382842 1.3768072 -0.1182030 -0.0285491 -0.1798177 1.2073647 3 K 1.3133936 -0.1773489 -0.1417367 -0.0715512 1.1359401 -0.0090891 -0.1414522 0.1146331 1.2073647 4 K 1.3133936 0.1773489 0.1417367 0.0715512 1.1359401 -0.0090891 0.1414522 0.1146331 1.2073647 5 K 1.0725266 0.0675134 -0.0787398 -0.0382842 1.3768072 -0.1182030 0.0285491 -0.1798177 1.2073647 6 K 1.2880804 -0.0861658 -0.0629969 -0.1919635 1.1612534 0.1272922 -0.1700012 0.0651846 1.2073647 7 Se -1.6395366 0.3464220 -0.1043276 0.2744580 -1.6991185 0.1271674 -0.1413097 0.1541441 -1.5514544 8 Se -1.3236960 -0.0274457 0.0000000 0.0274457 -1.3236960 0.0000000 0.0000000 -0.0000000 -1.7468440 9 Se -1.4153740 0.1450377 0.0579664 0.2170017 -1.9232810 -0.1539341 0.0628378 -0.1994498 -1.5514544 10 Se -1.9530719 -0.0934383 0.1622940 -0.1654023 -1.3855831 0.0267666 0.2041475 0.0453057 -1.5514544 11 Se -1.4153740 -0.1450377 -0.0579664 -0.2170017 -1.9232810 -0.1539341 -0.0628378 -0.1994498 -1.5514544 12 Se -1.6395366 -0.3464220 0.1043276 -0.2744580 -1.6991185 0.1271674 0.1413097 0.1541441 -1.5514544 13 Se -1.9530719 0.0934383 -0.1622940 0.1654023 -1.3855831 0.0267666 -0.2041475 0.0453057 -1.5514544 14 Se -1.3236960 0.0274457 0.0000000 -0.0274457 -1.3236960 0.0000000 0.0000000 -0.0000000 -1.7468440 15 Sb 2.6576779 -0.0182358 0.0000000 0.0182358 2.6576779 0.0000000 0.0000000 -0.0000000 2.7791131 16 Sb 2.6576779 0.0182358 0.0000000 -0.0182358 2.6576779 0.0000000 0.0000000 -0.0000000 2.7791131 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) 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: 0.52, Number of G-points: 287, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 32 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 0.633 ( 0.000 0.000 -0.000) 0.000 0.633 ( 0.000 0.000 -0.000) 0.000 1.193 ( 0.000 0.000 -0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 -0.000 -0.000) 0.000 1.288 ( 0.000 0.000 -0.000) 0.000 1.555 ( 0.000 0.000 -0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.719 ( -0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 -0.000) 0.000 2.121 ( 0.000 0.000 -0.000) 0.000 2.121 ( 0.000 0.000 -0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 -0.000) 0.000 2.851 ( -0.000 0.000 0.000) 0.000 2.864 ( -0.000 0.000 -0.000) 0.000 2.864 ( 0.000 0.000 -0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 -0.000) 0.000 3.012 ( 0.000 0.000 -0.000) 0.000 3.012 ( -0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 -0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.517 ( -0.000 0.000 -0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 -0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 -0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.260 ( 0.000 0.000 -0.000) 0.000 4.379 ( -0.000 0.000 -0.000) 0.000 4.379 ( -0.000 0.000 0.000) 0.000 5.797 ( 0.000 -0.000 0.000) 0.000 5.881 ( 0.000 0.000 0.000) 0.000 7.170 ( -0.000 0.000 -0.000) 0.000 7.170 ( -0.000 0.000 -0.000) 0.000 7.363 ( 0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 -0.000) 0.000 7.500 ( -0.000 0.000 0.000) 0.000 7.682 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.129 ( 1.399 0.807 11.019) 11.136 0.260 ( 8.313 4.800 8.581) 12.876 0.512 ( 11.601 6.698 13.169) 18.785 0.696 ( 6.414 3.703 -1.632) 7.584 0.725 ( 8.127 4.692 3.224) 9.923 1.151 ( -4.722 -2.726 1.166) 5.576 1.188 ( -1.471 -0.849 1.174) 2.064 1.239 ( 0.400 0.231 0.397) 0.609 1.292 ( 1.448 0.836 -1.590) 2.307 1.532 ( -1.874 -1.082 0.722) 2.281 1.544 ( -1.173 -0.677 -0.072) 1.356 1.700 ( -1.810 -1.045 0.056) 2.091 2.044 ( 4.308 2.487 4.298) 6.574 2.165 ( 4.145 2.393 0.245) 4.792 2.304 ( 4.026 2.324 1.500) 4.885 2.678 ( -5.749 -3.319 -7.098) 9.718 2.723 ( -3.515 -2.030 -3.835) 5.585 2.835 ( -1.701 -0.982 -1.535) 2.493 2.841 ( -1.610 -0.930 -2.555) 3.160 2.880 ( -1.525 -0.880 -3.270) 3.714 2.904 ( -3.211 -1.854 0.553) 3.749 2.923 ( 0.752 0.434 -0.788) 1.173 2.965 ( 0.631 0.364 0.023) 0.728 3.004 ( 0.895 0.517 0.854) 1.341 3.046 ( 0.632 0.365 2.921) 3.011 3.146 ( -1.618 -0.934 3.227) 3.729 3.193 ( -1.479 -0.854 0.917) 1.938 3.356 ( 4.061 2.345 6.324) 7.873 3.490 ( -1.828 -1.055 -1.617) 2.659 3.512 ( -0.348 -0.201 -0.097) 0.413 3.530 ( 1.580 0.912 -0.478) 1.886 3.747 ( -1.413 -0.816 -0.065) 1.633 3.792 ( 0.158 0.091 -2.603) 2.610 3.814 ( 1.473 0.851 1.013) 1.980 4.146 ( 1.517 0.876 0.733) 1.899 4.224 ( 0.175 0.101 0.744) 0.771 4.231 ( 1.409 0.814 1.523) 2.229 4.295 ( -2.068 -1.194 2.425) 3.403 4.373 ( -0.295 -0.170 -0.511) 0.614 4.814 ( -0.615 -0.355 -5.247) 5.294 5.802 ( 0.057 0.033 0.690) 0.693 5.876 ( -0.519 -0.299 -0.232) 0.642 7.190 ( 1.416 0.817 0.948) 1.890 7.286 ( 5.685 3.282 -6.202) 9.031 7.474 ( -1.889 -1.091 -0.919) 2.367 7.489 ( -1.237 -0.714 0.092) 1.431 7.589 ( -3.564 -2.058 5.244) 6.666 7.664 ( -0.460 -0.266 -2.000) 2.069 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 5.137 2.966 7.865) 9.851 0.508 ( 6.476 3.739 6.751) 10.075 0.636 ( -0.055 -0.032 -2.450) 2.450 0.779 ( 4.441 2.564 -4.640) 6.916 1.052 ( 8.091 4.672 10.982) 14.419 1.076 ( -3.264 -1.885 1.393) 4.018 1.163 ( -3.095 -1.787 3.741) 5.173 1.282 ( 3.877 2.239 0.460) 4.501 1.299 ( 1.239 0.715 -1.895) 2.374 1.499 ( -3.229 -1.864 -0.918) 3.840 1.549 ( 3.812 2.201 -0.474) 4.427 1.666 ( -2.192 -1.266 1.390) 2.888 2.204 ( 6.052 3.494 3.974) 8.040 2.265 ( 5.155 2.976 -0.145) 5.954 2.394 ( 0.635 0.366 0.339) 0.808 2.507 ( -1.524 -0.880 -2.092) 2.734 2.579 ( -5.326 -3.075 -5.305) 8.122 2.670 ( -8.545 -4.934 -2.853) 10.271 2.744 ( -3.223 -1.861 -3.005) 4.783 2.789 ( -2.306 -1.331 -2.717) 3.804 2.925 ( 1.659 0.958 -0.813) 2.081 2.935 ( -0.422 -0.244 1.325) 1.411 3.019 ( 3.892 2.247 0.994) 4.603 3.043 ( 1.748 1.009 0.846) 2.188 3.086 ( -0.649 -0.375 2.948) 3.042 3.165 ( -2.417 -1.395 0.555) 2.845 3.187 ( 2.288 1.321 1.913) 3.261 3.406 ( -3.921 -2.264 -2.822) 5.335 3.480 ( 0.983 0.568 4.809) 4.941 3.509 ( -0.080 -0.046 0.437) 0.447 3.570 ( 3.334 1.925 -0.809) 3.934 3.699 ( -2.609 -1.507 -1.071) 3.198 3.766 ( 0.598 0.345 -1.740) 1.872 3.826 ( -1.003 -0.579 -0.169) 1.170 4.181 ( 0.816 0.471 1.051) 1.412 4.229 ( -0.762 -0.440 0.486) 1.005 4.294 ( 0.523 0.302 0.310) 0.678 4.327 ( 3.056 1.764 2.287) 4.205 4.367 ( 1.904 1.100 1.293) 2.551 4.701 ( -4.183 -2.415 -5.211) 7.105 5.816 ( 0.227 0.131 1.064) 1.095 5.859 ( -0.631 -0.364 -0.710) 1.018 7.245 ( 2.465 1.423 1.699) 3.315 7.330 ( 4.040 2.332 -2.094) 5.113 7.410 ( -2.732 -1.577 -1.579) 3.528 7.454 ( -2.545 -1.469 0.206) 2.946 7.587 ( -1.865 -1.077 2.946) 3.649 7.624 ( -0.062 -0.036 -3.015) 3.016 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -4.515 -2.607 -5.836) 7.825 0.501 ( 4.515 2.607 5.836) 7.825 0.716 ( -3.411 -1.969 -5.764) 6.981 0.716 ( 3.411 1.969 5.764) 6.981 1.086 ( -3.758 -2.170 1.943) 4.754 1.086 ( 3.758 2.170 -1.943) 4.754 1.268 ( -1.690 -0.976 -3.720) 4.201 1.268 ( 1.690 0.976 3.720) 4.201 1.397 ( -5.331 -3.078 -1.784) 6.409 1.397 ( 5.331 3.078 1.784) 6.409 1.633 ( -4.253 -2.455 1.367) 5.097 1.633 ( 4.253 2.455 -1.367) 5.097 2.305 ( 0.663 0.383 -2.998) 3.094 2.305 ( -0.663 -0.383 2.998) 3.094 2.425 ( -5.227 -3.018 -1.855) 6.314 2.425 ( 5.227 3.018 1.855) 6.314 2.538 ( -2.248 -1.298 -0.523) 2.648 2.538 ( 2.248 1.298 0.523) 2.648 2.711 ( -1.338 -0.773 -2.080) 2.591 2.711 ( 1.338 0.773 2.080) 2.591 2.937 ( 1.081 0.624 -1.363) 1.848 2.937 ( -1.081 -0.624 1.363) 1.848 3.082 ( -1.289 -0.744 0.238) 1.507 3.082 ( 1.289 0.744 -0.238) 1.507 3.109 ( -2.967 -1.713 -1.120) 3.604 3.109 ( 2.967 1.713 1.120) 3.604 3.284 ( -4.574 -2.641 -2.628) 5.900 3.284 ( 4.574 2.641 2.628) 5.900 3.514 ( 0.273 0.157 -0.537) 0.623 3.514 ( -0.273 -0.157 0.537) 0.623 3.631 ( -2.916 -1.684 -0.806) 3.463 3.631 ( 2.916 1.684 0.806) 3.463 3.787 ( -2.107 -1.216 -0.307) 2.452 3.787 ( 2.107 1.216 0.307) 2.452 4.209 ( -0.835 -0.482 -0.860) 1.292 4.209 ( 0.835 0.482 0.860) 1.292 4.319 ( -0.983 -0.568 -0.870) 1.430 4.319 ( 0.983 0.568 0.870) 1.430 4.531 ( -6.128 -3.538 -5.509) 8.967 4.531 ( 6.128 3.538 5.509) 8.967 5.836 ( -0.484 -0.279 -1.031) 1.172 5.836 ( 0.484 0.279 1.031) 1.172 7.321 ( -2.629 -1.518 -2.156) 3.723 7.321 ( 2.629 1.518 2.156) 3.723 7.399 ( -3.217 -1.858 0.373) 3.734 7.399 ( 3.217 1.858 -0.373) 3.734 7.595 ( 0.923 0.533 -2.884) 3.074 7.595 ( -0.923 -0.533 2.884) 3.074 ======================= Grid point 8 (5/32) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( -0.000 0.468 10.558) 10.568 0.466 ( -0.000 6.130 13.836) 15.133 0.668 ( -0.000 6.899 1.358) 7.031 0.742 ( -0.000 7.805 1.926) 8.039 0.749 ( -0.000 10.284 18.076) 20.797 1.169 ( 0.000 -2.285 1.467) 2.715 1.231 ( -0.000 -1.415 2.235) 2.646 1.248 ( 0.000 0.848 -3.681) 3.777 1.252 ( -0.000 2.003 1.914) 2.771 1.525 ( 0.000 -3.471 -0.156) 3.474 1.568 ( -0.000 -0.640 0.863) 1.075 1.695 ( 0.000 -2.262 -0.335) 2.287 2.069 ( -0.000 -0.042 4.472) 4.472 2.250 ( -0.000 6.125 4.647) 7.688 2.300 ( -0.000 5.739 1.777) 6.008 2.612 ( 0.000 -3.559 -6.933) 7.794 2.668 ( 0.000 -1.751 -6.305) 6.544 2.761 ( 0.000 -4.789 -3.899) 6.175 2.813 ( 0.000 -2.863 -4.586) 5.407 2.833 ( 0.000 -0.228 -1.947) 1.960 2.893 ( 0.000 -2.462 -2.505) 3.512 2.926 ( -0.000 1.305 -0.195) 1.319 2.934 ( 0.000 -0.702 -1.532) 1.685 3.055 ( -0.000 1.142 2.201) 2.480 3.059 ( -0.000 -0.155 3.132) 3.136 3.150 ( 0.000 -3.844 2.940) 4.840 3.316 ( -0.000 1.636 2.114) 2.673 3.352 ( -0.000 2.528 3.413) 4.247 3.492 ( 0.000 -0.250 -1.685) 1.704 3.496 ( 0.000 -0.953 -0.653) 1.155 3.529 ( -0.000 0.704 1.776) 1.910 3.743 ( 0.000 -1.286 -1.994) 2.373 3.786 ( -0.000 -0.348 1.166) 1.216 3.803 ( 0.000 1.121 -1.564) 1.924 4.163 ( -0.000 2.210 1.804) 2.853 4.241 ( -0.000 0.649 1.914) 2.021 4.247 ( -0.000 0.965 1.963) 2.187 4.318 ( 0.000 -3.155 0.590) 3.209 4.373 ( 0.000 -0.013 -0.439) 0.440 4.738 ( 0.000 -0.070 -6.202) 6.202 5.813 ( -0.000 -0.100 1.066) 1.070 5.870 ( 0.000 -0.765 -0.642) 0.999 7.193 ( -0.000 0.967 1.019) 1.405 7.249 ( -0.000 5.289 -0.964) 5.377 7.459 ( 0.000 -2.337 -1.454) 2.753 7.489 ( 0.000 -0.566 -0.287) 0.635 7.626 ( 0.000 -3.061 1.815) 3.558 7.627 ( 0.000 -0.617 -3.635) 3.687 ======================= Grid point 9 (6/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 1.443 1.207 9.080) 9.272 0.664 ( -0.367 4.237 10.078) 10.939 0.695 ( -6.404 5.790 2.281) 8.930 0.790 ( -2.666 7.072 2.934) 8.107 1.123 ( 0.321 2.078 4.195) 4.693 1.148 ( 2.012 4.141 7.025) 8.399 1.222 ( -0.515 -0.083 2.385) 2.442 1.247 ( 1.679 -0.271 1.788) 2.468 1.317 ( -0.737 3.805 2.208) 4.461 1.488 ( 1.204 -2.502 -1.767) 3.291 1.541 ( -2.817 -0.939 -0.176) 2.975 1.675 ( 0.717 -2.582 0.532) 2.732 2.182 ( 5.279 1.852 4.324) 7.071 2.312 ( -2.014 5.081 2.963) 6.217 2.396 ( -0.597 0.358 -1.188) 1.377 2.493 ( 0.431 0.461 -0.927) 1.121 2.556 ( -2.982 -3.051 -4.942) 6.529 2.665 ( -3.035 -4.339 -3.387) 6.286 2.710 ( 0.279 -2.331 -4.475) 5.054 2.787 ( -2.011 -0.696 -2.460) 3.252 2.854 ( 1.400 -1.972 -1.759) 2.991 2.907 ( 0.993 -2.079 -0.889) 2.469 2.983 ( 3.829 1.733 0.690) 4.260 3.078 ( -0.420 2.395 1.446) 2.829 3.107 ( 0.762 -0.112 1.634) 1.806 3.173 ( 0.632 -0.011 1.965) 2.064 3.267 ( -4.859 1.412 -0.053) 5.060 3.403 ( -2.200 -3.276 -1.474) 4.213 3.476 ( 2.085 2.083 0.201) 2.954 3.503 ( 1.566 -0.406 -0.718) 1.770 3.570 ( 0.733 0.040 2.904) 2.995 3.712 ( -0.616 -0.605 -0.966) 1.296 3.740 ( -1.671 -0.800 -1.317) 2.273 3.814 ( 0.816 -1.088 -0.958) 1.664 4.207 ( -0.292 1.610 1.915) 2.519 4.259 ( -1.884 -0.082 1.448) 2.377 4.296 ( 0.348 -0.381 0.195) 0.552 4.333 ( 3.164 2.238 3.060) 4.938 4.362 ( 0.783 0.515 0.405) 1.021 4.640 ( -1.241 -2.566 -6.685) 7.267 5.826 ( 0.190 -0.191 1.031) 1.066 5.850 ( -0.335 -0.826 -0.980) 1.325 7.236 ( 2.550 0.897 1.331) 3.013 7.297 ( 1.800 3.897 -0.225) 4.299 7.404 ( -1.601 -2.487 -1.674) 3.398 7.472 ( -1.304 -0.852 -0.155) 1.565 7.574 ( 0.443 -0.499 -4.039) 4.094 7.620 ( -0.621 -1.767 1.647) 2.494 ======================= Grid point 10 (7/32) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -3.034 -0.402 1.839) 3.571 0.642 ( -5.161 3.196 6.662) 9.013 0.777 ( -5.719 4.201 1.820) 7.326 0.843 ( -3.804 5.651 7.740) 10.311 1.060 ( -1.527 1.424 -1.487) 2.564 1.164 ( -6.459 -3.241 1.398) 7.361 1.269 ( -3.531 0.311 -0.594) 3.594 1.319 ( -0.974 1.526 3.292) 3.757 1.387 ( 2.345 2.215 2.007) 3.799 1.429 ( -3.489 -1.739 -1.094) 4.049 1.566 ( 4.966 1.613 -0.520) 5.248 1.668 ( -1.621 -2.697 0.557) 3.195 2.275 ( 1.617 1.549 -0.398) 2.274 2.334 ( 0.757 -0.698 0.189) 1.047 2.404 ( 4.478 2.192 3.882) 6.319 2.435 ( -3.380 -4.242 -1.374) 5.595 2.535 ( 0.814 0.754 -0.930) 1.448 2.576 ( -3.543 0.179 -0.378) 3.567 2.691 ( 1.271 0.057 -1.123) 1.697 2.736 ( -0.853 1.889 1.827) 2.763 2.849 ( 3.797 -2.209 -2.734) 5.174 2.897 ( 1.984 -3.042 -1.041) 3.778 3.043 ( 1.628 1.377 -1.076) 2.388 3.095 ( -0.827 1.320 -1.214) 1.975 3.126 ( -0.958 0.764 0.303) 1.262 3.162 ( -2.322 0.848 -0.019) 2.472 3.283 ( 1.467 0.674 1.255) 2.045 3.303 ( -2.701 -2.179 0.631) 3.528 3.480 ( 0.285 -0.537 -2.520) 2.593 3.518 ( -0.557 1.709 -0.781) 1.960 3.616 ( 2.598 -0.610 1.037) 2.864 3.659 ( -2.136 -1.723 0.127) 2.748 3.758 ( 2.505 0.365 0.233) 2.542 3.792 ( -0.449 -0.951 -0.075) 1.055 4.221 ( -1.365 0.086 -0.014) 1.367 4.237 ( -1.820 0.958 1.278) 2.421 4.315 ( 0.466 0.032 0.151) 0.491 4.336 ( -0.902 0.513 0.898) 1.372 4.495 ( -3.434 -3.678 -6.041) 7.862 4.515 ( 7.364 2.715 3.747) 8.697 5.825 ( -0.365 -0.611 -1.038) 1.258 5.841 ( 0.496 -0.123 0.735) 0.895 7.303 ( 2.438 0.192 0.253) 2.459 7.323 ( -0.630 -0.546 -0.133) 0.844 7.372 ( 2.024 1.765 -0.336) 2.706 7.433 ( -2.538 -1.022 0.019) 2.736 7.540 ( 1.364 -0.083 -3.151) 3.434 7.625 ( -0.090 -0.860 1.777) 1.977 ======================= Grid point 11 (8/32) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( -10.789 -0.156 -1.193) 10.855 0.627 ( -12.600 -0.179 2.525) 12.851 0.772 ( -5.653 5.567 6.623) 10.335 0.916 ( -3.991 0.566 4.864) 6.317 1.027 ( -2.745 -2.327 -3.818) 5.246 1.059 ( -8.107 0.235 -3.537) 8.848 1.111 ( -2.674 0.356 -3.227) 4.206 1.286 ( -2.697 -3.770 -1.121) 4.769 1.366 ( -2.976 1.312 1.480) 3.573 1.496 ( 2.474 2.755 1.873) 4.150 1.581 ( -2.323 -2.769 -1.094) 3.776 1.616 ( 1.473 -0.114 -1.009) 1.789 2.254 ( -6.902 -1.226 0.296) 7.016 2.335 ( -3.670 -0.687 1.134) 3.902 2.410 ( -1.880 0.239 -0.539) 1.971 2.498 ( 4.416 -0.616 1.825) 4.818 2.566 ( 7.411 1.536 1.429) 7.702 2.601 ( 6.394 2.557 1.618) 7.074 2.737 ( 3.835 1.773 1.052) 4.354 2.812 ( 1.613 1.862 2.891) 3.798 2.854 ( 3.378 -1.822 -1.793) 4.236 2.885 ( 1.837 -2.051 -1.664) 3.217 3.024 ( -1.432 0.438 -2.446) 2.868 3.051 ( -1.848 -1.000 -1.668) 2.683 3.083 ( -2.104 1.054 -1.843) 2.989 3.167 ( -2.377 -2.026 1.381) 3.415 3.222 ( -1.317 0.579 1.149) 1.841 3.408 ( 3.119 2.142 2.661) 4.626 3.417 ( -1.550 -0.253 -4.444) 4.713 3.503 ( -0.113 0.099 -0.812) 0.826 3.607 ( -2.026 -1.981 -0.061) 2.835 3.684 ( 2.747 0.921 0.872) 3.026 3.775 ( 1.325 -0.975 0.605) 1.753 3.815 ( 1.034 0.774 0.552) 1.405 4.195 ( -1.700 0.484 -0.134) 1.773 4.237 ( -1.329 0.787 0.518) 1.629 4.306 ( -1.245 -0.533 -0.085) 1.357 4.328 ( -3.524 -1.991 -2.549) 4.783 4.366 ( -0.404 -0.305 -0.233) 0.557 4.681 ( 7.161 1.523 2.433) 7.715 5.806 ( -0.229 -0.257 -0.679) 0.761 5.856 ( 0.739 -0.002 0.361) 0.823 7.252 ( -2.602 -1.142 -1.012) 3.017 7.387 ( 3.120 0.129 1.541) 3.482 7.394 ( -1.617 -0.440 1.079) 1.994 7.423 ( 2.576 1.497 -0.358) 3.000 7.524 ( 1.404 -0.041 -2.792) 3.126 7.646 ( 0.626 -0.213 1.402) 1.550 ======================= Grid point 12 (9/32) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( -10.826 -0.000 0.000) 10.826 0.450 ( -14.981 -0.000 0.000) 14.981 0.614 ( -20.028 -0.000 0.000) 20.028 0.806 ( -8.869 -0.000 0.000) 8.869 0.845 ( -11.494 -0.000 0.000) 11.494 1.066 ( 7.031 0.000 -0.000) 7.031 1.148 ( 3.429 0.000 -0.000) 3.429 1.239 ( -0.641 -0.000 0.000) 0.641 1.332 ( -3.231 -0.000 0.000) 3.231 1.522 ( -1.511 -0.000 0.000) 1.511 1.541 ( 0.584 0.000 -0.000) 0.584 1.660 ( 3.936 0.000 -0.000) 3.936 2.128 ( -9.446 -0.000 0.000) 9.446 2.253 ( -6.853 -0.000 0.000) 6.853 2.325 ( -4.058 -0.000 0.000) 4.058 2.651 ( 7.968 0.000 -0.000) 7.968 2.704 ( 7.430 0.000 -0.000) 7.430 2.737 ( 6.761 0.000 -0.000) 6.761 2.828 ( 7.769 0.000 -0.000) 7.769 2.852 ( 0.409 0.000 -0.000) 0.409 2.875 ( 2.052 0.000 -0.000) 2.052 2.900 ( 3.006 0.000 -0.000) 3.006 2.975 ( -3.047 -0.000 0.000) 3.047 3.015 ( -0.236 -0.000 0.000) 0.236 3.048 ( -1.759 -0.000 0.000) 1.759 3.121 ( -2.157 -0.000 0.000) 2.157 3.240 ( -1.536 -0.000 0.000) 1.536 3.321 ( -3.234 -0.000 0.000) 3.234 3.485 ( 2.149 0.000 -0.000) 2.149 3.503 ( 0.827 0.000 -0.000) 0.827 3.558 ( -2.818 -0.000 0.000) 2.818 3.732 ( 2.231 0.000 -0.000) 2.231 3.795 ( 0.599 0.000 -0.000) 0.599 3.825 ( -0.168 -0.000 0.000) 0.168 4.170 ( -2.378 -0.000 0.000) 2.378 4.227 ( -1.032 -0.000 0.000) 1.032 4.235 ( -1.991 -0.000 0.000) 1.991 4.293 ( -1.635 -0.000 0.000) 1.635 4.374 ( 0.334 0.000 -0.000) 0.334 4.798 ( 5.603 0.000 -0.000) 5.603 5.799 ( -0.105 -0.000 0.000) 0.105 5.870 ( 0.707 0.000 -0.000) 0.707 7.205 ( -2.223 -0.000 0.000) 2.223 7.382 ( -1.215 -0.000 0.000) 1.215 7.453 ( 3.145 0.000 -0.000) 3.145 7.458 ( 1.961 0.000 -0.000) 1.961 7.512 ( 0.644 0.000 -0.000) 0.644 7.667 ( 0.877 0.000 -0.000) 0.877 ======================= Grid point 15 (10/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -0.000 0.949 6.798) 6.864 0.765 ( -0.000 1.030 2.207) 2.436 0.843 ( -0.000 7.046 5.021) 8.652 0.979 ( -0.000 6.449 8.255) 10.476 1.147 ( 0.000 1.239 -2.376) 2.680 1.207 ( -0.000 -1.134 2.581) 2.819 1.285 ( -0.000 5.677 2.938) 6.393 1.336 ( -0.000 5.613 10.922) 12.280 1.410 ( 0.000 -4.872 -2.178) 5.337 1.434 ( -0.000 4.740 5.463) 7.233 1.544 ( 0.000 -2.522 -0.859) 2.664 1.630 ( 0.000 -3.433 -0.922) 3.554 2.221 ( -0.000 1.952 3.995) 4.446 2.344 ( 0.000 -3.955 -3.731) 5.437 2.375 ( 0.000 -1.258 -4.417) 4.593 2.487 ( -0.000 1.840 0.490) 1.904 2.504 ( 0.000 -0.604 -1.184) 1.329 2.622 ( 0.000 -0.561 -3.749) 3.791 2.650 ( 0.000 -1.943 0.097) 1.945 2.772 ( -0.000 0.733 -0.166) 0.752 2.808 ( 0.000 -2.603 -1.138) 2.841 2.898 ( 0.000 -0.434 -0.069) 0.439 2.981 ( -0.000 1.750 2.119) 2.748 3.101 ( 0.000 -0.141 0.166) 0.218 3.126 ( -0.000 2.129 0.697) 2.240 3.203 ( -0.000 3.332 1.222) 3.549 3.267 ( 0.000 -0.940 -4.764) 4.856 3.393 ( 0.000 -1.613 -1.129) 1.969 3.461 ( 0.000 -1.413 -0.734) 1.592 3.502 ( -0.000 1.309 2.652) 2.957 3.563 ( 0.000 -2.761 -0.870) 2.894 3.714 ( -0.000 0.663 1.964) 2.073 3.730 ( 0.000 -1.815 -3.321) 3.784 3.784 ( 0.000 -0.954 0.012) 0.954 4.246 ( -0.000 1.128 1.554) 1.920 4.276 ( 0.000 -1.033 -0.809) 1.312 4.322 ( -0.000 0.970 1.954) 2.181 4.345 ( -0.000 1.521 2.146) 2.631 4.370 ( -0.000 1.368 1.578) 2.088 4.543 ( 0.000 -2.797 -6.349) 6.938 5.832 ( 0.000 -0.888 -1.008) 1.344 5.833 ( -0.000 -0.355 0.727) 0.809 7.239 ( -0.000 1.015 1.017) 1.437 7.318 ( -0.000 2.976 0.455) 3.010 7.374 ( 0.000 -2.478 -1.499) 2.896 7.476 ( 0.000 -0.336 -0.037) 0.338 7.513 ( 0.000 -0.642 -3.819) 3.873 7.627 ( 0.000 -1.284 1.151) 1.724 ======================= Grid point 16 (11/32) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -0.808 0.724 3.048) 3.235 0.753 ( -1.755 0.539 0.760) 1.987 0.940 ( -4.565 5.050 4.211) 8.005 1.029 ( -4.994 2.760 2.648) 6.290 1.132 ( -4.278 2.785 3.132) 5.988 1.224 ( -3.415 -3.761 0.718) 5.130 1.329 ( 3.134 1.659 0.265) 3.556 1.374 ( -0.665 1.140 -0.228) 1.340 1.432 ( -5.595 0.076 1.117) 5.706 1.453 ( -6.234 0.081 1.266) 6.362 1.543 ( 1.994 1.538 2.802) 3.768 1.649 ( 2.236 -1.150 0.346) 2.538 2.230 ( 3.738 -1.549 -2.638) 4.831 2.286 ( 2.650 -1.786 -1.790) 3.663 2.365 ( 3.882 0.336 0.560) 3.936 2.468 ( -3.459 -0.554 0.128) 3.506 2.508 ( 0.465 -0.311 -0.665) 0.869 2.604 ( -1.429 -0.538 -0.759) 1.705 2.643 ( 3.201 -0.411 -0.517) 3.269 2.774 ( -0.395 -1.308 0.402) 1.424 2.824 ( -0.182 3.585 3.003) 4.680 2.875 ( -2.114 -0.513 0.173) 2.182 3.035 ( 0.923 1.832 0.503) 2.112 3.087 ( -0.172 -0.500 -1.712) 1.791 3.130 ( -0.822 -0.585 -2.368) 2.574 3.191 ( -0.895 1.572 -0.305) 1.835 3.270 ( 0.696 0.294 0.046) 0.757 3.336 ( -1.438 -0.222 0.684) 1.608 3.456 ( -0.095 -1.287 -0.695) 1.466 3.524 ( 2.120 1.126 -0.867) 2.552 3.577 ( 1.914 -1.018 1.194) 2.475 3.645 ( -1.994 -2.550 -2.360) 4.006 3.751 ( 0.479 0.270 0.938) 1.087 3.786 ( 0.740 -0.188 0.412) 0.867 4.242 ( -1.577 -0.023 -0.204) 1.591 4.279 ( 0.153 0.442 0.718) 0.857 4.327 ( -1.441 0.729 0.932) 1.865 4.358 ( -0.109 0.179 0.517) 0.558 4.436 ( -1.758 -2.630 -4.359) 5.386 4.473 ( 5.441 1.747 2.169) 6.113 5.814 ( -0.195 -0.507 -0.657) 0.852 5.840 ( 0.332 -0.222 0.355) 0.535 7.274 ( 2.245 0.525 0.478) 2.354 7.326 ( -1.307 -0.974 -0.553) 1.722 7.357 ( 1.423 1.114 0.014) 1.807 7.452 ( -1.488 -0.376 -0.770) 1.717 7.489 ( 1.143 -0.165 -1.361) 1.785 7.633 ( 0.234 -0.567 0.797) 1.006 ======================= Grid point 17 (12/32) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( -8.499 -0.000 0.000) 8.499 0.779 ( -1.707 -0.000 0.000) 1.707 0.883 ( -3.523 -0.000 0.000) 3.523 1.024 ( -3.982 -0.000 0.000) 3.982 1.080 ( -9.479 -0.000 0.000) 9.479 1.128 ( -3.546 -0.000 0.000) 3.546 1.249 ( -15.622 -0.000 0.000) 15.622 1.299 ( -3.820 -0.000 0.000) 3.820 1.416 ( -0.942 -0.000 0.000) 0.942 1.468 ( 6.136 0.000 -0.000) 6.136 1.561 ( -1.334 -0.000 0.000) 1.334 1.630 ( -2.293 -0.000 0.000) 2.293 2.341 ( 8.484 0.000 -0.000) 8.484 2.351 ( 4.069 0.000 -0.000) 4.069 2.363 ( -2.456 -0.000 0.000) 2.456 2.424 ( 0.843 0.000 -0.000) 0.843 2.533 ( 0.779 0.000 -0.000) 0.779 2.555 ( 0.040 0.000 -0.000) 0.040 2.695 ( 3.536 0.000 -0.000) 3.536 2.783 ( 2.095 0.000 -0.000) 2.095 2.840 ( -1.030 -0.000 0.000) 1.030 2.871 ( 0.044 0.000 -0.000) 0.044 3.032 ( -1.558 -0.000 0.000) 1.558 3.057 ( -1.597 -0.000 0.000) 1.597 3.088 ( -0.651 -0.000 0.000) 0.651 3.212 ( -2.349 -0.000 0.000) 2.349 3.226 ( 0.354 0.000 -0.000) 0.354 3.387 ( 2.773 0.000 -0.000) 2.773 3.436 ( -1.102 -0.000 0.000) 1.102 3.517 ( -4.098 -0.000 0.000) 4.098 3.581 ( 3.213 0.000 -0.000) 3.213 3.656 ( 3.064 0.000 -0.000) 3.064 3.754 ( 0.288 0.000 -0.000) 0.288 3.809 ( 1.304 0.000 -0.000) 1.304 4.219 ( -1.425 -0.000 0.000) 1.425 4.283 ( -1.388 -0.000 0.000) 1.388 4.320 ( -1.827 -0.000 0.000) 1.827 4.337 ( -2.593 -0.000 0.000) 2.593 4.370 ( -0.323 -0.000 0.000) 0.323 4.593 ( 7.566 0.000 -0.000) 7.566 5.804 ( -0.238 -0.000 0.000) 0.238 5.848 ( 0.634 0.000 -0.000) 0.634 7.277 ( -2.110 -0.000 0.000) 2.110 7.339 ( 3.699 0.000 -0.000) 3.699 7.390 ( 2.140 0.000 -0.000) 2.140 7.427 ( -1.335 -0.000 0.000) 1.335 7.492 ( 0.757 0.000 -0.000) 0.757 7.643 ( 0.647 0.000 -0.000) 0.647 ======================= Grid point 23 (13/32) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.000 0.000 -0.000) 0.000 0.765 ( 0.000 0.000 -0.000) 0.000 1.040 ( -0.000 -0.000 0.000) 0.000 1.098 ( 0.000 0.000 -0.000) 0.000 1.209 ( 0.000 0.000 -0.000) 0.000 1.245 ( 0.000 0.000 -0.000) 0.000 1.257 ( 0.000 0.000 -0.000) 0.000 1.386 ( 0.000 0.000 -0.000) 0.000 1.486 ( 0.000 0.000 -0.000) 0.000 1.544 ( -0.000 -0.000 0.000) 0.000 1.572 ( 0.000 0.000 -0.000) 0.000 1.630 ( 0.000 0.000 -0.000) 0.000 2.141 ( 0.000 0.000 -0.000) 0.000 2.231 ( 0.000 0.000 -0.000) 0.000 2.349 ( 0.000 0.000 -0.000) 0.000 2.496 ( 0.000 0.000 -0.000) 0.000 2.501 ( 0.000 0.000 -0.000) 0.000 2.602 ( 0.000 0.000 -0.000) 0.000 2.612 ( -0.000 -0.000 0.000) 0.000 2.780 ( 0.000 0.000 -0.000) 0.000 2.868 ( 0.000 0.000 -0.000) 0.000 2.904 ( 0.000 0.000 -0.000) 0.000 3.053 ( 0.000 0.000 -0.000) 0.000 3.061 ( 0.000 0.000 -0.000) 0.000 3.106 ( 0.000 0.000 -0.000) 0.000 3.201 ( 0.000 0.000 -0.000) 0.000 3.280 ( 0.000 0.000 -0.000) 0.000 3.350 ( 0.000 0.000 -0.000) 0.000 3.432 ( 0.000 0.000 -0.000) 0.000 3.497 ( 0.000 0.000 -0.000) 0.000 3.563 ( 0.000 0.000 -0.000) 0.000 3.646 ( 0.000 0.000 -0.000) 0.000 3.752 ( 0.000 0.000 -0.000) 0.000 3.783 ( 0.000 0.000 -0.000) 0.000 4.255 ( 0.000 0.000 -0.000) 0.000 4.276 ( 0.000 0.000 -0.000) 0.000 4.351 ( 0.000 0.000 -0.000) 0.000 4.363 ( 0.000 0.000 -0.000) 0.000 4.410 ( 0.000 0.000 -0.000) 0.000 4.452 ( 0.000 0.000 -0.000) 0.000 5.808 ( 0.000 0.000 -0.000) 0.000 5.838 ( 0.000 0.000 -0.000) 0.000 7.263 ( 0.000 0.000 -0.000) 0.000 7.329 ( 0.000 0.000 -0.000) 0.000 7.351 ( 0.000 0.000 -0.000) 0.000 7.453 ( 0.000 0.000 -0.000) 0.000 7.475 ( 0.000 0.000 -0.000) 0.000 7.633 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 46 (14/32) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -0.000 0.000 14.877) 14.877 0.566 ( -0.000 0.000 14.877) 14.877 0.695 ( -0.000 0.000 5.393) 5.393 0.695 ( -0.000 -0.000 5.393) 5.393 0.887 ( -0.000 0.000 20.050) 20.050 1.183 ( 0.000 -0.000 -4.701) 4.701 1.233 ( -0.000 0.000 1.910) 1.910 1.233 ( -0.000 0.000 1.910) 1.910 1.269 ( -0.000 0.000 1.779) 1.779 1.575 ( 0.000 0.000 0.350) 0.350 1.575 ( -0.000 0.000 0.350) 0.350 1.704 ( 0.000 -0.000 -0.913) 0.913 2.229 ( -0.000 0.000 4.642) 4.642 2.235 ( -0.000 0.000 5.881) 5.881 2.235 ( -0.000 -0.000 5.881) 5.881 2.585 ( 0.000 0.000 -6.501) 6.501 2.585 ( 0.000 -0.000 -6.501) 6.501 2.763 ( 0.000 -0.000 -4.116) 4.116 2.763 ( 0.000 -0.000 -4.116) 4.116 2.811 ( 0.000 -0.000 -2.417) 2.417 2.837 ( 0.000 -0.000 -6.453) 6.453 2.837 ( 0.000 -0.000 -6.453) 6.453 2.954 ( -0.000 0.000 2.346) 2.346 3.098 ( -0.000 0.000 2.849) 2.849 3.098 ( -0.000 0.000 2.849) 2.849 3.283 ( 0.000 -0.000 -1.481) 1.481 3.283 ( 0.000 -0.000 -1.481) 1.481 3.299 ( -0.000 0.000 2.553) 2.553 3.512 ( -0.000 0.000 0.459) 0.459 3.526 ( -0.000 0.000 2.403) 2.403 3.526 ( -0.000 0.000 2.403) 2.403 3.759 ( 0.000 0.000 -1.723) 1.723 3.759 ( 0.000 0.000 -1.723) 1.723 3.782 ( 0.000 -0.000 -0.298) 0.298 4.173 ( -0.000 0.000 2.961) 2.961 4.263 ( -0.000 0.000 2.302) 2.302 4.263 ( -0.000 0.000 2.302) 2.302 4.363 ( 0.000 -0.000 -0.589) 0.589 4.363 ( 0.000 0.000 -0.589) 0.589 4.648 ( 0.000 -0.000 -6.544) 6.544 5.828 ( -0.000 0.000 1.097) 1.097 5.867 ( 0.000 -0.000 -1.046) 1.046 7.207 ( -0.000 0.000 1.737) 1.737 7.207 ( -0.000 0.000 1.737) 1.737 7.471 ( 0.000 -0.000 -1.383) 1.383 7.471 ( 0.000 -0.000 -1.383) 1.383 7.580 ( 0.000 -0.000 -4.399) 4.399 7.656 ( 0.000 -0.000 -0.254) 0.254 ======================= Grid point 47 (15/32) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -4.263 -2.461 13.936) 14.780 0.750 ( -4.093 -2.363 8.850) 10.033 0.759 ( -0.539 -0.311 6.715) 6.744 0.796 ( -0.400 -0.231 12.752) 12.761 1.112 ( -1.824 -1.053 -3.430) 4.025 1.181 ( 4.453 2.571 6.575) 8.347 1.250 ( 3.790 2.188 6.213) 7.600 1.302 ( 0.379 0.219 3.804) 3.829 1.303 ( 0.434 0.250 3.781) 3.814 1.538 ( -2.677 -1.545 -1.101) 3.281 1.544 ( -3.404 -1.965 -0.446) 3.956 1.693 ( 0.555 0.320 -0.867) 1.078 2.266 ( -1.257 -0.726 3.815) 4.082 2.282 ( 1.643 0.948 6.638) 6.903 2.388 ( -1.541 -0.890 -1.344) 2.230 2.469 ( 3.003 1.734 0.089) 3.468 2.537 ( -1.255 -0.725 -4.290) 4.528 2.650 ( -2.281 -1.317 -6.069) 6.616 2.712 ( -0.591 -0.341 -2.087) 2.196 2.736 ( -0.194 -0.112 -4.676) 4.682 2.796 ( 0.629 0.363 -3.533) 3.607 2.835 ( 4.242 2.449 -5.412) 7.299 3.003 ( 1.777 1.026 3.048) 3.675 3.090 ( -2.077 -1.199 2.014) 3.132 3.152 ( 0.452 0.261 2.495) 2.549 3.204 ( -2.537 -1.465 -3.541) 4.596 3.230 ( -0.819 -0.473 -0.446) 1.046 3.401 ( 4.656 2.688 -0.503) 5.400 3.468 ( -4.573 -2.640 0.901) 5.357 3.530 ( -1.351 -0.780 0.991) 1.848 3.604 ( 1.734 1.001 3.054) 3.652 3.714 ( -1.679 -0.970 -1.798) 2.644 3.720 ( -0.109 -0.063 -1.523) 1.528 3.796 ( 1.305 0.754 -2.228) 2.690 4.224 ( 0.353 0.204 3.150) 3.176 4.285 ( -0.921 -0.532 1.928) 2.202 4.326 ( 2.540 1.467 2.033) 3.569 4.326 ( -2.181 -1.259 0.149) 2.523 4.356 ( 1.216 0.702 0.500) 1.491 4.568 ( 0.048 0.028 -7.322) 7.322 5.839 ( 0.008 0.005 0.699) 0.699 5.846 ( -0.529 -0.305 -1.245) 1.387 7.246 ( 2.214 1.278 0.981) 2.739 7.252 ( 1.715 0.990 2.095) 2.882 7.415 ( -2.275 -1.314 -1.845) 3.210 7.470 ( 0.056 0.032 -1.008) 1.010 7.526 ( 0.132 0.076 -3.937) 3.939 7.646 ( -0.499 -0.288 0.064) 0.580 ======================= Grid point 48 (16/32) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -10.094 -5.828 7.510) 13.865 0.754 ( -2.650 -1.530 10.097) 10.550 0.802 ( -3.801 -2.194 7.095) 8.342 0.912 ( -1.591 -0.919 9.481) 9.657 1.042 ( -2.344 -1.354 -0.484) 2.750 1.237 ( -3.724 -2.150 2.189) 4.825 1.300 ( -5.276 -3.046 1.203) 6.210 1.322 ( 1.758 1.015 2.244) 3.026 1.422 ( -0.791 -0.457 4.405) 4.499 1.446 ( -4.243 -2.449 -2.435) 5.471 1.524 ( 3.728 2.152 -0.432) 4.326 1.687 ( -0.979 -0.565 -2.030) 2.324 2.261 ( 0.448 0.259 0.335) 0.617 2.335 ( 1.631 0.942 -0.163) 1.890 2.420 ( 4.549 2.626 4.428) 6.870 2.472 ( -2.421 -1.398 -1.213) 3.048 2.523 ( 0.212 0.122 -1.323) 1.345 2.583 ( -1.818 -1.050 0.578) 2.177 2.673 ( -0.931 -0.538 -2.811) 3.010 2.738 ( 2.174 1.255 3.617) 4.403 2.764 ( 3.248 1.875 -6.471) 7.480 2.837 ( 2.805 1.620 -5.541) 6.419 3.060 ( -1.834 -1.059 -2.226) 3.072 3.067 ( 0.684 0.395 1.548) 1.738 3.130 ( -1.430 -0.826 -0.178) 1.661 3.177 ( -0.118 -0.068 2.529) 2.532 3.279 ( 4.079 2.355 2.564) 5.362 3.366 ( -5.994 -3.460 -0.441) 6.935 3.469 ( 2.563 1.480 0.242) 2.969 3.476 ( -3.285 -1.897 -2.031) 4.302 3.640 ( 0.474 0.273 0.530) 0.762 3.679 ( -1.007 -0.582 -0.401) 1.230 3.739 ( 2.636 1.522 -0.347) 3.064 3.779 ( 0.529 0.306 -2.062) 2.150 4.246 ( -2.988 -1.725 0.478) 3.483 4.250 ( -0.893 -0.516 1.934) 2.192 4.333 ( -0.625 -0.361 0.589) 0.932 4.334 ( 0.534 0.308 1.242) 1.387 4.459 ( -2.448 -1.414 -6.154) 6.773 4.490 ( 7.294 4.211 2.019) 8.661 5.820 ( -0.550 -0.318 -1.051) 1.228 5.847 ( 0.244 0.141 0.206) 0.349 7.296 ( 1.444 0.834 -0.375) 1.709 7.321 ( 2.561 1.479 2.074) 3.612 7.354 ( -0.966 -0.558 -1.157) 1.607 7.444 ( -1.338 -0.773 -0.614) 1.663 7.499 ( 1.021 0.589 -2.474) 2.740 7.643 ( 0.043 0.025 0.155) 0.163 ======================= Grid point 49 (17/32) ======================= q-point: (-0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -12.623 -7.288 7.941) 16.599 0.712 ( -9.024 -5.210 4.160) 11.220 0.838 ( -5.521 -3.187 6.903) 9.397 1.000 ( 0.911 0.526 5.093) 5.201 1.030 ( 0.489 0.283 2.009) 2.087 1.093 ( -10.157 -5.864 1.292) 11.799 1.110 ( -11.684 -6.746 -2.854) 13.790 1.340 ( -3.723 -2.150 -1.273) 4.484 1.369 ( -1.645 -0.950 1.255) 2.276 1.478 ( 2.887 1.667 1.921) 3.848 1.571 ( 3.344 1.931 -1.738) 4.235 1.597 ( -3.052 -1.762 -3.659) 5.081 2.291 ( -4.102 -2.368 1.145) 4.873 2.377 ( -2.117 -1.222 1.160) 2.705 2.419 ( -1.487 -0.858 0.464) 1.778 2.528 ( 6.173 3.564 -0.430) 7.140 2.535 ( 0.399 0.230 1.399) 1.473 2.587 ( 6.583 3.800 2.615) 8.038 2.699 ( 3.610 2.085 -0.366) 4.185 2.769 ( 5.498 3.174 -6.112) 8.812 2.782 ( 1.556 0.898 -4.756) 5.084 2.840 ( 1.446 0.835 0.950) 1.921 2.993 ( -0.815 -0.470 -2.699) 2.858 3.074 ( -1.336 -0.771 1.736) 2.322 3.117 ( -2.862 -1.653 2.464) 4.122 3.225 ( 0.693 0.400 3.785) 3.868 3.248 ( -4.531 -2.616 -0.907) 5.309 3.374 ( -3.287 -1.898 -3.154) 4.935 3.405 ( 4.044 2.335 3.227) 5.676 3.502 ( 0.272 0.157 0.701) 0.768 3.631 ( -2.598 -1.500 -1.785) 3.491 3.674 ( 2.477 1.430 0.579) 2.918 3.774 ( 2.099 1.212 -2.038) 3.167 3.789 ( 1.679 0.969 -0.116) 1.942 4.209 ( -1.894 -1.094 1.249) 2.519 4.246 ( -1.222 -0.706 1.158) 1.825 4.324 ( -3.386 -1.955 -2.870) 4.850 4.327 ( -1.094 -0.632 0.751) 1.470 4.365 ( 0.097 0.056 -0.102) 0.152 4.646 ( 7.178 4.144 -0.055) 8.289 5.803 ( -0.257 -0.148 -0.385) 0.486 5.855 ( 0.563 0.325 -0.194) 0.679 7.261 ( -2.358 -1.362 -0.871) 2.859 7.382 ( 3.089 1.784 -0.667) 3.629 7.394 ( 2.033 1.174 1.123) 2.602 7.418 ( -0.650 -0.375 0.315) 0.814 7.494 ( 0.822 0.475 -0.804) 1.245 7.649 ( 0.654 0.377 -0.558) 0.938 ======================= Grid point 50 (18/32) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -10.620 -6.131 11.060) 16.513 0.495 ( -14.209 -8.203 -4.610) 17.042 0.738 ( -11.485 -6.631 11.231) 17.378 0.860 ( -10.539 -6.085 -0.687) 12.189 0.889 ( -8.491 -4.902 -1.279) 9.888 1.102 ( 1.029 0.594 4.848) 4.991 1.132 ( 4.085 2.358 3.683) 5.984 1.278 ( -2.598 -1.500 0.834) 3.114 1.315 ( -2.233 -1.289 -2.311) 3.462 1.517 ( -1.054 -0.609 -2.046) 2.381 1.537 ( 1.503 0.868 0.919) 1.964 1.638 ( 4.021 2.321 -0.141) 4.645 2.149 ( -7.382 -4.262 -1.824) 8.717 2.313 ( -5.428 -3.134 2.428) 6.721 2.355 ( -4.346 -2.509 2.186) 5.474 2.620 ( 4.109 2.372 -3.440) 5.860 2.688 ( 5.774 3.334 -0.755) 6.710 2.727 ( 4.991 2.882 -4.811) 7.508 2.732 ( 4.579 2.644 -0.802) 5.348 2.799 ( 6.818 3.937 0.033) 7.873 2.824 ( 5.401 3.119 -3.572) 7.188 2.867 ( 0.747 0.431 0.989) 1.312 2.972 ( 0.506 0.292 -1.600) 1.704 3.064 ( -2.674 -1.544 2.574) 4.020 3.065 ( -4.006 -2.313 2.415) 5.218 3.168 ( -3.841 -2.218 -0.923) 4.530 3.286 ( 0.091 0.052 4.200) 4.201 3.316 ( -0.652 -0.377 2.001) 2.139 3.485 ( 1.561 0.901 0.362) 1.839 3.511 ( -0.011 -0.007 1.246) 1.246 3.550 ( -2.545 -1.469 -2.491) 3.853 3.738 ( 2.242 1.295 1.453) 2.969 3.767 ( 0.810 0.467 -3.107) 3.245 3.817 ( 1.064 0.614 -0.511) 1.330 4.191 ( -2.402 -1.387 1.463) 3.136 4.240 ( -0.907 -0.524 1.538) 1.861 4.244 ( -1.881 -1.086 0.120) 2.176 4.306 ( -1.232 -0.712 -0.022) 1.423 4.373 ( 0.296 0.171 -0.055) 0.347 4.749 ( 5.025 2.901 -3.168) 6.611 5.801 ( 0.026 0.015 0.478) 0.479 5.863 ( 0.710 0.410 -0.468) 0.944 7.213 ( -1.906 -1.101 0.070) 2.202 7.359 ( -2.592 -1.496 -3.084) 4.297 7.428 ( 2.801 1.617 -1.179) 3.443 7.462 ( 1.872 1.081 0.816) 2.310 7.534 ( 1.904 1.099 3.505) 4.138 7.648 ( 0.863 0.498 -2.057) 2.286 ======================= Grid point 53 (19/32) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 -10.581 11.173) 15.388 0.881 ( -0.000 -5.143 8.122) 9.613 0.885 ( -0.000 -0.256 10.400) 10.403 1.005 ( -0.000 4.848 10.683) 11.731 1.104 ( -0.000 1.716 -0.253) 1.735 1.246 ( -0.000 0.671 3.048) 3.121 1.250 ( -0.000 1.534 2.175) 2.661 1.384 ( -0.000 3.735 6.454) 7.457 1.405 ( -0.000 4.585 5.808) 7.400 1.499 ( 0.000 -5.231 -0.193) 5.234 1.562 ( 0.000 -1.141 -1.534) 1.911 1.655 ( 0.000 -1.797 -2.173) 2.820 2.284 ( 0.000 -3.692 2.395) 4.401 2.350 ( 0.000 -3.580 -5.120) 6.247 2.364 ( 0.000 -1.517 -0.465) 1.587 2.459 ( -0.000 3.344 1.058) 3.507 2.489 ( -0.000 1.844 -1.946) 2.681 2.580 ( 0.000 -0.328 -3.216) 3.232 2.677 ( 0.000 -1.372 -1.840) 2.295 2.708 ( -0.000 3.517 -2.537) 4.336 2.748 ( -0.000 2.045 -2.238) 3.031 2.819 ( -0.000 5.340 -1.718) 5.610 3.020 ( -0.000 -1.692 2.900) 3.357 3.133 ( 0.000 -1.354 -0.507) 1.446 3.155 ( -0.000 -0.952 1.995) 2.210 3.175 ( -0.000 0.869 0.643) 1.081 3.209 ( 0.000 0.240 -4.407) 4.413 3.396 ( -0.000 0.945 1.901) 2.123 3.499 ( 0.000 -2.722 0.213) 2.730 3.544 ( 0.000 -1.980 2.014) 2.824 3.596 ( 0.000 -2.369 -0.932) 2.546 3.703 ( -0.000 1.806 -0.090) 1.809 3.706 ( 0.000 -0.407 -3.219) 3.245 3.759 ( 0.000 1.817 -2.496) 3.087 4.265 ( -0.000 0.024 2.738) 2.738 4.308 ( 0.000 -2.599 0.043) 2.599 4.333 ( -0.000 0.042 1.378) 1.379 4.341 ( -0.000 2.210 2.212) 3.126 4.360 ( -0.000 0.877 0.176) 0.895 4.479 ( 0.000 0.379 -6.528) 6.539 5.830 ( 0.000 -0.504 -1.232) 1.331 5.843 ( 0.000 -0.150 0.141) 0.205 7.246 ( -0.000 -0.012 1.554) 1.554 7.285 ( -0.000 2.487 1.699) 3.012 7.394 ( 0.000 -2.356 -1.794) 2.962 7.459 ( -0.000 1.282 -1.272) 1.806 7.481 ( 0.000 -0.400 -2.559) 2.590 7.643 ( 0.000 -0.255 -0.472) 0.537 ======================= Grid point 54 (20/32) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -1.352 -10.712 8.405) 13.683 0.883 ( -2.510 -7.856 7.267) 10.992 0.971 ( -4.382 -0.003 7.617) 8.788 1.058 ( -5.260 -1.099 3.682) 6.514 1.137 ( -4.739 3.079 5.636) 7.982 1.292 ( 0.404 0.210 2.955) 2.990 1.322 ( 1.212 0.730 2.475) 2.851 1.376 ( 0.604 -4.008 -3.000) 5.042 1.446 ( -8.332 0.366 1.987) 8.574 1.482 ( -3.180 -2.099 0.314) 3.823 1.531 ( -0.317 3.110 1.231) 3.360 1.644 ( 1.528 -0.431 -2.861) 3.272 2.228 ( 3.474 -1.802 -2.501) 4.644 2.288 ( 3.248 -1.114 -2.041) 3.995 2.393 ( 2.828 -2.008 1.721) 3.872 2.470 ( 0.591 1.355 -1.543) 2.137 2.495 ( -0.532 1.011 -1.672) 2.025 2.579 ( 0.951 1.972 -2.459) 3.292 2.634 ( 1.337 -0.990 -1.933) 2.550 2.720 ( -2.099 2.349 -2.109) 3.791 2.782 ( 1.512 4.199 1.860) 4.835 2.821 ( -3.118 3.687 0.048) 4.829 3.035 ( -0.470 -1.072 -0.218) 1.191 3.092 ( -0.806 -0.593 -0.153) 1.012 3.137 ( -0.596 -1.549 0.315) 1.689 3.196 ( 0.765 0.357 1.842) 2.026 3.272 ( 4.220 2.498 3.385) 5.959 3.387 ( -3.150 -4.670 0.175) 5.636 3.480 ( -0.437 0.009 0.676) 0.805 3.498 ( -2.255 -0.718 -0.647) 2.453 3.604 ( 2.349 -1.793 -0.647) 3.025 3.651 ( 0.505 -1.751 -2.457) 3.059 3.723 ( 0.139 2.353 -1.487) 2.787 3.754 ( 0.866 2.581 -2.005) 3.381 4.264 ( -1.602 -1.972 0.772) 2.655 4.298 ( -0.678 -0.590 1.404) 1.667 4.330 ( -0.648 -0.036 0.855) 1.074 4.359 ( -0.193 0.406 0.386) 0.593 4.406 ( -0.990 -0.490 -4.180) 4.323 4.443 ( 5.165 3.575 0.575) 6.308 5.811 ( -0.251 -0.293 -0.729) 0.825 5.842 ( 0.233 -0.058 -0.326) 0.405 7.277 ( 1.684 0.091 0.775) 1.856 7.329 ( 0.532 0.907 0.983) 1.440 7.348 ( -0.449 -0.644 -0.796) 1.119 7.447 ( -0.774 0.044 -0.709) 1.051 7.468 ( 0.879 0.723 -0.874) 1.435 7.635 ( 0.263 0.080 -0.973) 1.011 ======================= Grid point 55 (21/32) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -6.927 -11.939 8.329) 16.121 0.841 ( -7.411 -5.273 1.315) 9.190 0.964 ( -0.792 -5.801 3.031) 6.593 1.020 ( -6.415 0.917 3.933) 7.580 1.114 ( -5.354 -2.536 0.047) 5.924 1.198 ( -5.630 -5.149 1.833) 7.846 1.280 ( -13.548 -1.955 2.351) 13.888 1.318 ( -2.199 -2.813 -0.110) 3.572 1.417 ( -0.325 0.696 1.365) 1.566 1.479 ( 4.011 -0.418 0.732) 4.099 1.528 ( -1.279 2.705 -1.626) 3.405 1.584 ( -2.216 2.049 -3.819) 4.867 2.337 ( 7.484 0.236 -0.053) 7.488 2.354 ( 0.341 -0.729 -0.428) 0.912 2.389 ( 3.288 -2.795 -0.505) 4.345 2.443 ( 0.756 -0.031 0.859) 1.145 2.525 ( 4.352 1.230 -0.979) 4.628 2.560 ( -1.956 -0.210 0.419) 2.012 2.642 ( 3.906 5.010 -3.908) 7.458 2.707 ( 1.098 3.504 -2.804) 4.620 2.769 ( -3.154 2.567 -1.611) 4.374 2.853 ( 0.474 1.076 0.247) 1.201 3.002 ( -2.428 1.726 0.425) 3.010 3.112 ( -0.167 -1.013 3.352) 3.506 3.143 ( 0.774 -2.498 2.385) 3.539 3.227 ( 0.018 -1.523 0.157) 1.531 3.278 ( -3.625 -3.634 0.698) 5.180 3.382 ( 1.916 0.295 0.580) 2.024 3.436 ( -1.968 1.023 1.368) 2.606 3.520 ( -1.100 0.542 1.590) 2.008 3.595 ( 1.520 -1.487 -0.809) 2.275 3.651 ( 3.254 -0.623 -1.498) 3.636 3.717 ( 0.827 2.177 -2.294) 3.269 3.772 ( 1.664 2.617 -2.128) 3.760 4.243 ( -1.400 -1.502 1.665) 2.643 4.295 ( -2.138 0.037 1.182) 2.444 4.324 ( -2.093 -0.567 -0.281) 2.187 4.337 ( -1.085 -0.522 -0.160) 1.215 4.365 ( -0.120 0.204 -0.353) 0.425 4.556 ( 7.212 2.781 -1.856) 7.949 5.803 ( -0.165 0.102 0.098) 0.218 5.843 ( 0.583 0.173 -0.626) 0.873 7.278 ( -1.993 -0.374 -0.187) 2.036 7.335 ( 2.920 0.001 -0.517) 2.965 7.390 ( 2.029 0.855 1.227) 2.520 7.423 ( -1.360 0.038 -0.883) 1.621 7.492 ( 1.195 0.826 1.476) 2.071 7.626 ( 0.593 0.459 -1.952) 2.091 ======================= Grid point 56 (22/32) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -12.675 -9.165 -0.312) 15.645 0.677 ( -8.663 -5.847 7.112) 12.642 0.845 ( -4.620 -9.975 -3.183) 11.445 0.915 ( -7.923 -3.199 -0.803) 8.582 1.098 ( 0.172 -1.378 5.437) 5.611 1.136 ( -7.717 -1.358 7.130) 10.594 1.176 ( -0.989 -2.920 2.758) 4.137 1.275 ( -3.370 -1.242 1.537) 3.906 1.370 ( -4.097 -0.716 -0.269) 4.168 1.503 ( 0.466 0.688 -2.521) 2.655 1.528 ( -0.355 1.745 -0.943) 2.015 1.603 ( 3.275 2.846 1.215) 4.506 2.234 ( -8.091 0.186 -0.111) 8.093 2.349 ( 0.040 -2.231 -0.624) 2.317 2.430 ( -0.317 -2.059 -0.846) 2.248 2.493 ( 3.202 -1.305 -0.174) 3.462 2.552 ( 5.521 -0.944 -3.792) 6.764 2.633 ( 3.849 -0.889 0.595) 3.995 2.712 ( 3.175 2.655 -3.405) 5.359 2.733 ( 4.134 7.327 -0.718) 8.444 2.780 ( 3.090 4.788 -0.668) 5.738 2.853 ( 1.712 -1.006 -0.394) 2.024 3.005 ( -2.797 3.827 1.004) 4.846 3.114 ( -2.846 -2.226 2.240) 4.252 3.137 ( -3.435 -2.029 1.397) 4.227 3.180 ( -1.451 -2.851 1.018) 3.357 3.259 ( 1.677 -3.225 1.355) 3.879 3.389 ( 0.659 1.381 -1.365) 2.051 3.454 ( 0.464 -0.460 1.667) 1.790 3.534 ( -0.158 -0.736 1.901) 2.044 3.564 ( -2.730 1.713 -1.816) 3.699 3.701 ( 4.031 -1.536 -0.085) 4.315 3.726 ( 0.934 2.621 -1.703) 3.262 3.794 ( 2.065 1.708 -1.515) 3.078 4.227 ( -1.866 -2.012 1.260) 3.019 4.256 ( -0.985 -1.557 0.471) 1.901 4.310 ( -1.376 -0.404 -0.197) 1.448 4.324 ( -3.533 2.525 3.209) 5.400 4.363 ( 0.239 -0.143 -0.187) 0.335 4.636 ( 6.327 1.432 -4.441) 7.862 5.810 ( 0.022 0.341 0.818) 0.886 5.846 ( 0.834 0.303 -0.804) 1.197 7.247 ( -2.462 0.591 0.625) 2.608 7.363 ( -0.668 -0.336 -1.650) 1.811 7.380 ( 0.833 0.418 -0.945) 1.328 7.444 ( 2.377 -0.198 0.737) 2.497 7.553 ( 2.028 0.895 2.996) 3.727 7.608 ( 0.585 0.731 -3.194) 3.329 ======================= Grid point 60 (23/32) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.000 -11.804 6.125) 13.298 0.912 ( 0.000 -10.026 7.302) 12.403 1.085 ( -0.000 -1.687 4.595) 4.895 1.127 ( 0.000 -1.568 2.402) 2.868 1.233 ( 0.000 -4.702 -2.956) 5.554 1.264 ( 0.000 -1.142 1.321) 1.746 1.307 ( 0.000 -3.507 2.095) 4.085 1.373 ( 0.000 2.748 1.876) 3.327 1.482 ( 0.000 -0.396 -1.376) 1.432 1.541 ( -0.000 -0.673 -1.693) 1.821 1.562 ( 0.000 -0.565 -2.069) 2.145 1.604 ( 0.000 1.839 -1.346) 2.279 2.151 ( 0.000 0.188 1.619) 1.630 2.219 ( 0.000 0.366 -1.326) 1.375 2.377 ( 0.000 -2.665 1.119) 2.890 2.454 ( 0.000 4.305 -2.833) 5.153 2.514 ( 0.000 2.288 0.456) 2.333 2.575 ( 0.000 0.764 -3.124) 3.216 2.578 ( -0.000 0.876 -0.581) 1.051 2.725 ( 0.000 0.868 -2.999) 3.122 2.815 ( 0.000 2.987 -0.786) 3.089 2.882 ( 0.000 1.749 -0.209) 1.761 3.059 ( 0.000 1.048 2.733) 2.927 3.077 ( 0.000 -2.468 -0.585) 2.537 3.130 ( 0.000 -0.151 1.580) 1.587 3.233 ( 0.000 0.164 3.171) 3.175 3.300 ( 0.000 1.429 2.597) 2.964 3.397 ( 0.000 -4.305 2.011) 4.752 3.462 ( 0.000 -2.547 0.729) 2.650 3.486 ( 0.000 -0.687 -2.170) 2.276 3.558 ( 0.000 -0.379 -1.064) 1.130 3.632 ( 0.000 0.989 -0.679) 1.200 3.715 ( 0.000 2.294 -2.525) 3.412 3.744 ( 0.000 2.624 -2.341) 3.517 4.279 ( 0.000 -1.417 1.336) 1.947 4.294 ( 0.000 -1.370 0.739) 1.556 4.353 ( 0.000 -0.117 0.109) 0.160 4.359 ( 0.000 0.118 -0.482) 0.496 4.391 ( 0.000 1.808 -0.260) 1.826 4.424 ( 0.000 2.126 -1.331) 2.508 5.807 ( 0.000 0.083 -0.065) 0.106 5.834 ( 0.000 0.027 -0.674) 0.675 7.272 ( 0.000 -0.579 0.670) 0.885 7.330 ( 0.000 -0.689 -0.744) 1.014 7.351 ( 0.000 0.832 1.137) 1.409 7.452 ( 0.000 1.596 -1.267) 2.038 7.466 ( 0.000 -0.082 1.804) 1.806 7.617 ( 0.000 0.436 -1.832) 1.883 ======================= Grid point 62 (24/32) ======================= q-point: (-0.33 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.113 -13.315 4.161) 13.951 0.880 ( -4.367 -9.763 3.993) 11.416 1.010 ( -6.182 -6.178 -0.426) 8.750 1.092 ( -2.286 -7.591 -1.737) 8.115 1.148 ( -5.405 -1.940 -0.760) 5.793 1.188 ( -2.203 -1.471 -1.183) 2.901 1.369 ( 2.491 -1.569 1.677) 3.388 1.403 ( -2.491 -2.145 -0.502) 3.325 1.432 ( -1.615 -0.045 0.768) 1.788 1.446 ( -5.606 -1.843 -1.771) 6.161 1.522 ( 2.296 -0.136 -2.631) 3.495 1.594 ( 0.925 2.899 -2.791) 4.130 2.247 ( 3.267 0.916 2.871) 4.444 2.274 ( 3.120 2.486 1.991) 4.458 2.384 ( 3.122 -2.504 -0.065) 4.003 2.460 ( -3.401 0.826 -0.497) 3.535 2.510 ( 0.416 2.280 1.050) 2.544 2.585 ( 2.436 2.851 0.657) 3.807 2.609 ( 1.034 5.092 -1.007) 5.293 2.674 ( -0.538 1.836 -4.745) 5.116 2.808 ( 0.742 -0.172 -2.200) 2.328 2.843 ( -3.487 -0.129 -1.396) 3.758 3.067 ( 2.388 -1.976 -0.034) 3.100 3.097 ( -0.979 1.907 1.949) 2.897 3.173 ( -0.320 -0.627 3.659) 3.727 3.238 ( -1.876 -1.579 0.353) 2.477 3.314 ( -1.052 -3.455 0.966) 3.738 3.342 ( -1.779 -1.778 -0.542) 2.573 3.472 ( -0.131 -0.584 3.030) 3.089 3.538 ( 5.202 0.421 -0.575) 5.250 3.551 ( 1.858 -0.638 -1.013) 2.211 3.625 ( -3.440 3.147 1.826) 5.007 3.710 ( 1.038 2.318 -2.173) 3.342 3.740 ( 0.750 2.735 -2.576) 3.831 4.268 ( -1.266 -1.744 1.298) 2.515 4.298 ( -0.210 -1.936 0.029) 1.947 4.329 ( -0.630 -0.830 -0.634) 1.219 4.354 ( -0.450 -0.051 -0.491) 0.668 4.424 ( -1.572 4.366 3.336) 5.715 4.446 ( 4.869 0.779 -3.160) 5.857 5.812 ( -0.095 0.519 0.616) 0.811 5.828 ( 0.363 0.238 -0.842) 0.947 7.283 ( 1.808 -0.930 -0.014) 2.033 7.315 ( -1.460 0.801 0.110) 1.669 7.379 ( 1.598 -0.508 0.984) 1.944 7.439 ( -1.366 1.279 -0.980) 2.113 7.508 ( 1.022 0.567 3.061) 3.276 7.597 ( 0.181 1.015 -2.624) 2.819 ======================= Grid point 63 (25/32) ======================= q-point: (-0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -6.959 -9.048 -4.056) 12.114 0.686 ( -4.356 -10.551 4.056) 12.114 0.895 ( -2.922 -9.422 -4.538) 10.858 0.895 ( -6.699 -7.241 4.538) 10.858 1.119 ( -1.832 -1.355 -2.030) 3.052 1.119 ( -0.258 -2.264 2.030) 3.052 1.320 ( -0.529 -4.429 -2.682) 5.205 1.320 ( -3.571 -2.672 2.682) 5.205 1.418 ( 2.789 -2.587 -2.198) 4.394 1.418 ( -3.635 1.122 2.198) 4.394 1.590 ( -1.661 4.225 -1.783) 4.877 1.590 ( 4.489 0.674 1.783) 4.877 2.310 ( 0.152 0.689 -0.587) 0.918 2.310 ( 0.520 0.476 0.587) 0.918 2.400 ( 4.607 -2.962 -2.942) 6.217 2.400 ( -4.868 2.509 2.942) 6.217 2.576 ( 1.162 -1.738 -2.472) 3.238 2.576 ( -2.086 0.137 2.472) 3.238 2.700 ( 2.533 4.001 -2.532) 5.370 2.700 ( 2.198 4.194 2.532) 5.370 2.804 ( 2.075 1.807 -1.127) 2.973 2.804 ( 0.527 2.701 1.127) 2.973 3.099 ( 1.197 -0.697 -2.448) 2.813 3.099 ( -1.202 0.688 2.448) 2.813 3.175 ( -2.007 -2.321 -2.437) 3.919 3.175 ( -1.007 -2.899 2.437) 3.919 3.295 ( 1.907 -3.134 -4.003) 5.430 3.295 ( -3.667 0.085 4.003) 5.430 3.512 ( 0.533 -0.282 -3.282) 3.337 3.512 ( -0.511 0.321 3.282) 3.337 3.621 ( 2.271 0.032 -0.940) 2.458 3.621 ( -1.108 1.983 0.940) 2.458 3.749 ( 1.989 1.888 -1.332) 3.049 3.749 ( 0.641 2.667 1.332) 3.049 4.249 ( -1.245 -2.100 -1.103) 2.679 4.249 ( -1.196 -2.128 1.103) 2.679 4.330 ( -0.195 -0.630 -0.988) 1.187 4.330 ( -0.448 -0.484 0.988) 1.187 4.485 ( 6.703 -0.463 -4.887) 8.309 4.485 ( -3.752 5.574 4.887) 8.309 5.826 ( 0.641 0.264 -0.934) 1.164 5.826 ( -0.092 0.688 0.934) 1.164 7.305 ( 2.616 -0.811 -1.268) 3.018 7.305 ( -2.011 1.860 1.268) 3.018 7.410 ( -2.183 0.958 -0.788) 2.511 7.410 ( 1.921 -1.412 0.788) 2.511 7.572 ( -0.039 1.496 -3.159) 3.495 7.572 ( 1.315 0.714 3.159) 3.495 ======================= Grid point 69 (26/32) ======================= q-point: (-0.33 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 0.000 -15.409 3.037) 15.705 0.856 ( 0.000 -10.484 -1.365) 10.573 0.956 ( 0.000 -8.790 -1.021) 8.849 1.023 ( 0.000 -8.354 -4.058) 9.288 1.156 ( 0.000 -0.592 -3.427) 3.478 1.200 ( 0.000 -1.695 2.264) 2.828 1.315 ( 0.000 -7.458 -9.035) 11.716 1.354 ( 0.000 -5.765 -1.522) 5.963 1.401 ( 0.000 -1.050 -0.305) 1.093 1.442 ( 0.000 -1.861 -1.135) 2.180 1.505 ( -0.000 2.910 0.205) 2.918 1.567 ( -0.000 4.047 -0.717) 4.110 2.262 ( 0.000 -5.897 0.002) 5.897 2.318 ( -0.000 4.323 3.864) 5.798 2.419 ( -0.000 2.655 6.952) 7.442 2.496 ( -0.000 2.294 0.966) 2.489 2.521 ( 0.000 -1.316 0.145) 1.324 2.587 ( -0.000 6.017 -0.791) 6.069 2.630 ( -0.000 4.186 -0.705) 4.245 2.681 ( -0.000 6.303 -0.741) 6.346 2.746 ( 0.000 -0.896 -2.881) 3.017 2.868 ( -0.000 0.728 -0.579) 0.930 2.995 ( 0.000 -2.099 -1.898) 2.830 3.145 ( 0.000 -1.870 2.094) 2.808 3.175 ( 0.000 -2.894 -1.007) 3.064 3.253 ( 0.000 -4.593 -1.725) 4.906 3.282 ( -0.000 2.293 1.612) 2.803 3.382 ( 0.000 -1.637 -0.677) 1.771 3.460 ( -0.000 0.854 0.222) 0.883 3.525 ( 0.000 -1.701 1.443) 2.231 3.542 ( -0.000 1.249 2.091) 2.436 3.678 ( -0.000 1.720 -1.675) 2.401 3.724 ( -0.000 3.625 2.935) 4.664 3.730 ( -0.000 3.574 -1.995) 4.093 4.266 ( 0.000 -2.408 -0.296) 2.426 4.296 ( 0.000 -1.337 0.855) 1.587 4.318 ( 0.000 -1.180 -1.093) 1.608 4.336 ( 0.000 -1.509 -3.539) 3.847 4.366 ( 0.000 0.048 -0.491) 0.493 4.538 ( -0.000 6.071 4.761) 7.715 5.817 ( 0.000 0.313 -0.880) 0.934 5.829 ( -0.000 0.838 0.908) 1.236 7.254 ( 0.000 -1.764 -0.301) 1.789 7.349 ( -0.000 2.306 0.925) 2.484 7.366 ( 0.000 -2.086 0.956) 2.295 7.450 ( -0.000 1.883 -1.126) 2.194 7.551 ( -0.000 0.677 3.940) 3.998 7.573 ( 0.000 1.838 -2.863) 3.402 ======================= Grid point 92 (27/32) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -0.000 0.000 9.681) 9.681 1.028 ( -0.000 0.000 9.681) 9.681 1.074 ( -0.000 0.000 11.057) 11.057 1.074 ( -0.000 0.000 11.057) 11.057 1.090 ( -0.000 0.000 2.053) 2.053 1.271 ( -0.000 0.000 2.764) 2.764 1.325 ( -0.000 0.000 2.625) 2.625 1.325 ( -0.000 0.000 2.625) 2.625 1.468 ( -0.000 0.000 5.642) 5.642 1.542 ( 0.000 -0.000 -1.653) 1.653 1.542 ( 0.000 -0.000 -1.653) 1.653 1.636 ( 0.000 -0.000 -2.788) 2.788 2.325 ( 0.000 -0.000 -6.826) 6.826 2.325 ( 0.000 -0.000 -6.826) 6.826 2.373 ( 0.000 -0.000 -5.967) 5.967 2.373 ( 0.000 -0.000 -5.967) 5.967 2.419 ( -0.000 0.000 4.753) 4.753 2.609 ( 0.000 0.000 2.681) 2.681 2.609 ( 0.000 0.000 2.681) 2.681 2.669 ( 0.000 -0.000 -4.311) 4.311 2.763 ( -0.000 -0.000 2.086) 2.086 2.763 ( -0.000 -0.000 2.086) 2.086 3.098 ( -0.000 0.000 5.577) 5.577 3.120 ( 0.000 -0.000 -2.744) 2.744 3.120 ( 0.000 -0.000 -2.744) 2.744 3.192 ( 0.000 0.000 0.769) 0.769 3.192 ( -0.000 0.000 0.769) 0.769 3.425 ( -0.000 0.000 3.699) 3.699 3.520 ( 0.000 -0.000 -1.577) 1.577 3.598 ( 0.000 0.000 -0.000) 0.000 3.598 ( 0.000 -0.000 -0.000) 0.000 3.673 ( 0.000 -0.000 -2.386) 2.386 3.673 ( 0.000 -0.000 -2.386) 2.386 3.684 ( 0.000 -0.000 -4.040) 4.040 4.302 ( -0.000 0.000 2.395) 2.395 4.337 ( -0.000 0.000 1.111) 1.111 4.337 ( -0.000 0.000 1.111) 1.111 4.354 ( -0.000 0.000 0.191) 0.191 4.354 ( -0.000 0.000 0.191) 0.191 4.389 ( 0.000 -0.000 -5.660) 5.660 5.819 ( 0.000 -0.000 -1.099) 1.099 5.842 ( 0.000 -0.000 -0.455) 0.455 7.278 ( -0.000 -0.000 1.835) 1.835 7.278 ( -0.000 -0.000 1.835) 1.835 7.409 ( 0.000 -0.000 -1.821) 1.821 7.409 ( 0.000 0.000 -1.821) 1.821 7.464 ( 0.000 -0.000 -0.569) 0.569 7.632 ( 0.000 -0.000 -1.364) 1.364 ======================= Grid point 93 (28/32) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -5.639 -3.256 7.041) 9.590 1.099 ( -4.422 -2.553 5.566) 7.553 1.102 ( -7.150 -4.128 8.071) 11.546 1.152 ( -1.491 -0.861 6.500) 6.724 1.188 ( -4.894 -2.825 6.286) 8.452 1.306 ( 3.120 1.801 4.499) 5.763 1.347 ( 1.833 1.058 1.075) 2.374 1.399 ( -0.284 -0.164 -0.101) 0.343 1.475 ( -2.206 -1.274 -2.165) 3.344 1.492 ( -4.613 -2.663 0.394) 5.341 1.519 ( -1.412 -0.815 0.232) 1.647 1.602 ( -0.041 -0.024 -4.342) 4.342 2.214 ( 2.182 1.260 -2.131) 3.300 2.262 ( 2.566 1.482 -2.626) 3.959 2.332 ( 3.969 2.292 -8.142) 9.343 2.389 ( 5.861 3.384 -6.487) 9.375 2.466 ( 0.067 0.039 3.175) 3.176 2.546 ( -4.311 -2.489 -0.733) 5.031 2.642 ( -0.445 -0.257 0.024) 0.514 2.732 ( -3.299 -1.904 -0.026) 3.809 2.741 ( 3.784 2.184 2.774) 5.175 2.808 ( -0.057 -0.033 1.735) 1.736 3.051 ( -2.814 -1.625 -0.026) 3.250 3.118 ( 0.241 0.139 2.908) 2.922 3.168 ( -1.192 -0.688 0.212) 1.393 3.188 ( 1.905 1.100 1.410) 2.612 3.275 ( 4.837 2.792 3.765) 6.735 3.446 ( -4.359 -2.517 -2.527) 5.632 3.479 ( 1.206 0.696 3.077) 3.377 3.530 ( -3.881 -2.241 -0.518) 4.511 3.615 ( 0.778 0.449 -1.059) 1.389 3.634 ( 0.379 0.219 -2.669) 2.704 3.664 ( 1.401 0.809 -2.254) 2.774 3.670 ( 2.039 1.177 -3.803) 4.473 4.308 ( -1.853 -1.070 -0.300) 2.161 4.314 ( -0.893 -0.516 1.279) 1.643 4.351 ( 0.130 0.075 0.558) 0.577 4.355 ( 0.107 0.062 0.469) 0.485 4.365 ( 0.131 0.076 -1.969) 1.974 4.387 ( 3.977 2.296 -0.673) 4.641 5.807 ( -0.157 -0.091 -0.430) 0.467 5.835 ( 0.119 0.069 -0.813) 0.824 7.289 ( 0.066 0.038 1.122) 1.125 7.329 ( 1.838 1.061 1.908) 2.853 7.350 ( -1.785 -1.031 -1.535) 2.570 7.418 ( 1.236 0.713 -1.830) 2.320 7.469 ( 0.036 0.021 1.569) 1.569 7.612 ( 0.236 0.136 -2.170) 2.187 ======================= Grid point 94 (29/32) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -10.557 -6.095 0.450) 12.198 1.007 ( -10.803 -6.237 6.366) 14.005 1.043 ( -4.301 -2.483 2.592) 5.602 1.137 ( -6.483 -3.743 2.308) 7.833 1.167 ( -3.966 -2.290 3.899) 6.015 1.277 ( -4.760 -2.748 -1.686) 5.749 1.370 ( -6.473 -3.737 3.234) 8.144 1.401 ( -3.374 -1.948 3.855) 5.481 1.424 ( -0.592 -0.342 0.824) 1.071 1.449 ( 2.608 1.506 -1.010) 3.176 1.495 ( 1.055 0.609 1.382) 1.842 1.502 ( -1.438 -0.830 -5.879) 6.109 2.306 ( 3.590 2.073 -5.322) 6.746 2.361 ( 4.276 2.469 2.545) 5.555 2.383 ( 8.244 4.760 0.202) 9.522 2.394 ( 3.410 1.969 -3.563) 5.310 2.461 ( 1.413 0.816 -4.204) 4.510 2.506 ( 1.720 0.993 0.869) 2.168 2.604 ( -3.835 -2.214 0.510) 4.458 2.673 ( -0.551 -0.318 -1.573) 1.697 2.763 ( -2.634 -1.521 1.483) 3.384 2.844 ( 1.498 0.865 0.709) 1.869 3.012 ( -2.583 -1.491 1.903) 3.537 3.166 ( 0.797 0.460 -0.657) 1.131 3.172 ( -0.266 -0.153 3.785) 3.797 3.240 ( 2.472 1.427 0.406) 2.883 3.329 ( -5.196 -3.000 -0.358) 6.010 3.407 ( 3.566 2.059 2.434) 4.783 3.444 ( -4.876 -2.815 0.607) 5.663 3.539 ( 0.774 0.447 2.031) 2.219 3.584 ( -0.775 -0.447 -4.048) 4.146 3.636 ( 2.294 1.324 0.103) 2.651 3.659 ( 1.889 1.090 -2.033) 2.981 3.689 ( 3.702 2.137 -2.685) 5.048 4.295 ( -1.325 -0.765 1.909) 2.447 4.310 ( -1.197 -0.691 1.470) 2.018 4.330 ( -1.560 -0.900 -0.003) 1.801 4.345 ( -0.921 -0.532 -0.844) 1.358 4.360 ( 0.278 0.160 0.031) 0.322 4.470 ( 6.189 3.573 -2.675) 7.631 5.805 ( 0.017 0.010 0.405) 0.405 5.829 ( 0.436 0.252 -0.923) 1.052 7.286 ( -1.541 -0.890 -0.157) 1.786 7.325 ( 1.026 0.592 -0.463) 1.272 7.391 ( 1.950 1.126 1.500) 2.705 7.406 ( -0.104 -0.060 -1.398) 1.403 7.509 ( 0.989 0.571 2.980) 3.191 7.586 ( 0.477 0.275 -3.168) 3.215 ======================= Grid point 99 (30/32) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 0.000 -10.616 5.398) 11.910 1.175 ( -0.000 -5.297 6.772) 8.597 1.186 ( 0.000 -3.923 2.321) 4.558 1.220 ( 0.000 -5.937 4.471) 7.432 1.283 ( -0.000 -4.570 -1.926) 4.959 1.294 ( 0.000 0.454 1.304) 1.381 1.359 ( 0.000 2.116 4.170) 4.676 1.397 ( 0.000 -2.424 3.648) 4.379 1.463 ( 0.000 -1.396 -3.449) 3.721 1.518 ( 0.000 0.232 -2.375) 2.386 1.546 ( -0.000 -1.091 -2.652) 2.868 1.548 ( 0.000 1.635 -2.292) 2.815 2.164 ( 0.000 1.206 2.177) 2.489 2.191 ( 0.000 0.416 -1.715) 1.765 2.280 ( 0.000 8.089 -4.767) 9.389 2.329 ( 0.000 8.716 -5.677) 10.402 2.481 ( 0.000 -3.749 2.474) 4.492 2.556 ( 0.000 -1.910 -2.322) 3.006 2.640 ( 0.000 -3.723 3.141) 4.871 2.722 ( 0.000 -2.994 -1.999) 3.600 2.778 ( 0.000 3.023 1.885) 3.562 2.836 ( 0.000 2.987 -1.084) 3.178 3.094 ( 0.000 -0.740 3.334) 3.415 3.126 ( 0.000 -4.211 -0.908) 4.307 3.151 ( 0.000 0.914 2.965) 3.103 3.232 ( -0.000 2.115 -0.429) 2.158 3.301 ( 0.000 2.956 4.535) 5.413 3.433 ( 0.000 1.183 -4.248) 4.410 3.497 ( 0.000 -2.232 3.382) 4.053 3.541 ( -0.000 -3.470 0.514) 3.508 3.561 ( 0.000 -1.992 -0.974) 2.217 3.605 ( 0.000 0.609 -1.139) 1.291 3.632 ( 0.000 2.301 -3.257) 3.988 3.657 ( 0.000 3.294 -2.617) 4.207 4.313 ( 0.000 0.169 0.957) 0.971 4.323 ( 0.000 -0.549 0.251) 0.604 4.348 ( 0.000 0.056 -0.155) 0.165 4.356 ( 0.000 -0.097 0.056) 0.112 4.363 ( -0.000 0.660 -0.201) 0.690 4.367 ( 0.000 1.700 -1.207) 2.085 5.806 ( 0.000 0.064 0.226) 0.234 5.823 ( 0.000 0.029 -0.940) 0.941 7.299 ( 0.000 -1.172 1.255) 1.717 7.334 ( 0.000 -1.384 -1.334) 1.922 7.349 ( 0.000 1.577 1.731) 2.342 7.399 ( 0.000 2.163 -1.826) 2.831 7.498 ( 0.000 -0.021 2.956) 2.956 7.579 ( 0.000 0.274 -2.978) 2.991 ======================= Grid point 101 (31/32) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -9.317 -6.874 -3.574) 12.117 1.032 ( -1.295 -11.506 3.574) 12.117 1.170 ( -3.865 -6.857 -4.185) 8.915 1.170 ( -4.006 -6.776 4.185) 8.915 1.225 ( -1.267 -5.882 -4.878) 7.746 1.225 ( -4.461 -4.039 4.878) 7.746 1.404 ( 0.782 -0.294 -1.436) 1.661 1.404 ( -0.646 0.530 1.436) 1.661 1.472 ( -2.193 -1.470 -1.814) 3.203 1.472 ( -0.177 -2.634 1.814) 3.203 1.502 ( -1.263 2.359 -2.056) 3.374 1.502 ( 2.674 0.086 2.056) 3.374 2.243 ( 3.224 2.141 -1.073) 4.016 2.243 ( 0.242 3.863 1.073) 4.016 2.376 ( 4.189 9.208 -3.133) 10.590 2.376 ( 5.879 8.231 3.133) 10.590 2.479 ( -2.883 -1.137 -1.384) 3.394 2.479 ( 0.457 -3.065 1.384) 3.394 2.646 ( -2.173 -1.997 -2.752) 4.035 2.646 ( -0.643 -2.881 2.752) 4.035 2.820 ( 0.021 0.082 -1.554) 1.556 2.820 ( 0.060 0.059 1.554) 1.556 3.095 ( 3.003 -3.001 -2.568) 4.962 3.095 ( -4.101 1.100 2.568) 4.962 3.219 ( -0.511 1.511 -2.768) 3.195 3.219 ( 1.564 0.313 2.768) 3.195 3.369 ( -3.652 0.354 -0.931) 3.786 3.369 ( 2.133 -2.986 0.931) 3.786 3.524 ( 0.878 -1.775 -2.976) 3.575 3.524 ( -1.977 -0.127 2.976) 3.575 3.571 ( -1.810 2.178 -2.452) 3.746 3.571 ( 2.791 -0.478 2.452) 3.746 3.657 ( 1.321 2.819 -1.650) 3.524 3.657 ( 1.781 2.554 1.650) 3.524 4.317 ( -1.070 -1.214 -1.330) 2.095 4.317 ( -0.516 -1.534 1.330) 2.095 4.346 ( -0.925 0.087 -0.730) 1.182 4.346 ( 0.538 -0.757 0.730) 1.182 4.385 ( 3.762 1.438 -2.328) 4.652 4.385 ( -0.636 3.977 2.328) 4.652 5.814 ( 0.265 0.116 -0.787) 0.839 5.814 ( -0.032 0.287 0.787) 0.839 7.304 ( -0.568 -0.439 -0.819) 1.089 7.304 ( -0.096 -0.711 0.819) 1.089 7.394 ( -0.157 1.730 -1.683) 2.419 7.394 ( 1.577 0.729 1.683) 2.419 7.543 ( 0.086 0.570 -3.463) 3.510 7.543 ( 0.451 0.359 3.463) 3.510 ======================= Grid point 147 (32/32) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 0.000 -3.927 -2.233) 4.517 1.253 ( 0.000 -3.927 2.233) 4.517 1.253 ( 0.000 3.927 -2.233) 4.517 1.253 ( -0.000 3.927 2.233) 4.517 1.282 ( 0.000 0.000 -4.221) 4.221 1.282 ( -0.000 0.000 4.221) 4.221 1.458 ( 0.000 -2.395 -4.753) 5.323 1.458 ( 0.000 2.395 -4.753) 5.323 1.458 ( 0.000 -2.395 4.753) 5.323 1.458 ( -0.000 2.395 4.753) 5.323 1.531 ( 0.000 0.000 -1.459) 1.459 1.531 ( -0.000 0.000 1.459) 1.459 2.172 ( 0.000 -0.569 -2.107) 2.183 2.172 ( 0.000 0.569 -2.107) 2.183 2.172 ( -0.000 -0.569 2.107) 2.183 2.172 ( -0.000 0.569 2.107) 2.183 2.549 ( 0.000 0.000 -2.436) 2.436 2.549 ( -0.000 0.000 2.436) 2.436 2.750 ( 0.000 -3.619 -3.146) 4.795 2.750 ( 0.000 3.619 -3.146) 4.795 2.750 ( 0.000 -3.619 3.146) 4.795 2.750 ( -0.000 3.619 3.146) 4.795 3.165 ( 0.000 -2.329 -3.068) 3.852 3.165 ( 0.000 2.329 -3.068) 3.852 3.165 ( 0.000 -2.329 3.068) 3.852 3.165 ( -0.000 2.329 3.068) 3.852 3.344 ( 0.000 0.000 -6.725) 6.725 3.344 ( -0.000 0.000 6.725) 6.725 3.549 ( 0.000 0.000 -3.146) 3.146 3.549 ( -0.000 0.000 3.146) 3.146 3.595 ( 0.000 -1.076 -1.280) 1.672 3.595 ( 0.000 1.076 -1.280) 1.672 3.595 ( 0.000 -1.076 1.280) 1.672 3.595 ( -0.000 1.076 1.280) 1.672 4.310 ( 0.000 0.000 -0.756) 0.756 4.310 ( -0.000 0.000 0.756) 0.756 4.357 ( 0.000 -0.033 -0.266) 0.268 4.357 ( 0.000 0.033 -0.266) 0.268 4.357 ( -0.000 -0.033 0.266) 0.268 4.357 ( -0.000 0.033 0.266) 0.268 5.811 ( 0.000 0.000 -0.705) 0.705 5.811 ( -0.000 0.000 0.705) 0.705 7.342 ( 0.000 -1.615 -1.704) 2.348 7.342 ( 0.000 1.615 -1.704) 2.348 7.342 ( 0.000 -1.615 1.704) 2.348 7.342 ( -0.000 1.615 1.704) 2.348 7.537 ( 0.000 0.000 -3.313) 3.313 7.537 ( -0.000 0.000 3.313) 3.313 =================== 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 3/10368 10.0 3.751 3.751 4.216 0.000 -0.000 -0.000 3/10368 20.0 2.227 2.227 2.505 0.000 -0.000 -0.000 3/10368 30.0 1.487 1.487 1.660 0.000 -0.000 -0.000 3/10368 40.0 1.097 1.097 1.220 0.000 -0.000 -0.000 3/10368 50.0 0.869 0.869 0.963 0.000 -0.000 -0.000 3/10368 60.0 0.721 0.721 0.798 0.000 -0.000 -0.000 3/10368 70.0 0.617 0.617 0.684 0.000 -0.000 -0.000 3/10368 80.0 0.541 0.541 0.600 0.000 -0.000 -0.000 3/10368 90.0 0.482 0.482 0.535 0.000 -0.000 -0.000 3/10368 100.0 0.435 0.435 0.484 0.000 -0.000 -0.000 3/10368 110.0 0.397 0.397 0.443 0.000 -0.000 -0.000 3/10368 120.0 0.365 0.365 0.408 0.000 -0.000 -0.000 3/10368 130.0 0.338 0.338 0.379 0.000 -0.000 -0.000 3/10368 140.0 0.315 0.315 0.354 0.000 -0.000 -0.000 3/10368 150.0 0.295 0.295 0.332 0.000 -0.000 -0.000 3/10368 160.0 0.278 0.278 0.313 0.000 -0.000 -0.000 3/10368 170.0 0.262 0.262 0.297 0.000 -0.000 -0.000 3/10368 180.0 0.249 0.249 0.282 0.000 -0.000 -0.000 3/10368 190.0 0.236 0.236 0.268 0.000 -0.000 -0.000 3/10368 200.0 0.225 0.225 0.256 0.000 -0.000 -0.000 3/10368 210.0 0.215 0.215 0.245 0.000 -0.000 -0.000 3/10368 220.0 0.206 0.206 0.235 0.000 -0.000 -0.000 3/10368 230.0 0.197 0.197 0.226 0.000 -0.000 -0.000 3/10368 240.0 0.189 0.189 0.217 0.000 -0.000 -0.000 3/10368 250.0 0.182 0.182 0.209 0.000 -0.000 -0.000 3/10368 260.0 0.176 0.176 0.202 0.000 -0.000 -0.000 3/10368 270.0 0.169 0.169 0.195 0.000 -0.000 -0.000 3/10368 280.0 0.164 0.164 0.189 0.000 -0.000 -0.000 3/10368 290.0 0.158 0.158 0.183 0.000 -0.000 -0.000 3/10368 300.0 0.153 0.153 0.178 0.000 -0.000 -0.000 3/10368 310.0 0.149 0.149 0.172 0.000 -0.000 -0.000 3/10368 320.0 0.144 0.144 0.167 0.000 -0.000 -0.000 3/10368 330.0 0.140 0.140 0.163 0.000 -0.000 -0.000 3/10368 340.0 0.136 0.136 0.159 0.000 -0.000 -0.000 3/10368 350.0 0.132 0.132 0.154 0.000 -0.000 -0.000 3/10368 360.0 0.129 0.129 0.151 0.000 -0.000 -0.000 3/10368 370.0 0.126 0.126 0.147 0.000 -0.000 -0.000 3/10368 380.0 0.122 0.122 0.143 0.000 -0.000 -0.000 3/10368 390.0 0.119 0.119 0.140 0.000 -0.000 -0.000 3/10368 400.0 0.117 0.117 0.137 0.000 -0.000 -0.000 3/10368 410.0 0.114 0.114 0.134 0.000 -0.000 -0.000 3/10368 420.0 0.111 0.111 0.131 0.000 -0.000 -0.000 3/10368 430.0 0.109 0.109 0.128 0.000 -0.000 -0.000 3/10368 440.0 0.106 0.106 0.126 0.000 -0.000 -0.000 3/10368 450.0 0.104 0.104 0.123 0.000 -0.000 -0.000 3/10368 460.0 0.102 0.102 0.121 0.000 -0.000 -0.000 3/10368 470.0 0.100 0.100 0.118 0.000 -0.000 -0.000 3/10368 480.0 0.098 0.098 0.116 0.000 -0.000 -0.000 3/10368 490.0 0.096 0.096 0.114 0.000 -0.000 -0.000 3/10368 500.0 0.094 0.094 0.112 0.000 -0.000 -0.000 3/10368 510.0 0.092 0.092 0.110 0.000 -0.000 -0.000 3/10368 520.0 0.091 0.091 0.108 0.000 -0.000 -0.000 3/10368 530.0 0.089 0.089 0.106 0.000 -0.000 -0.000 3/10368 540.0 0.087 0.087 0.104 0.000 -0.000 -0.000 3/10368 550.0 0.086 0.086 0.103 0.000 -0.000 -0.000 3/10368 560.0 0.085 0.085 0.101 0.000 -0.000 -0.000 3/10368 570.0 0.083 0.083 0.099 0.000 -0.000 -0.000 3/10368 580.0 0.082 0.082 0.098 0.000 -0.000 -0.000 3/10368 590.0 0.080 0.080 0.096 0.000 -0.000 -0.000 3/10368 600.0 0.079 0.079 0.095 0.000 -0.000 -0.000 3/10368 610.0 0.078 0.078 0.094 0.000 -0.000 -0.000 3/10368 620.0 0.077 0.077 0.092 0.000 -0.000 -0.000 3/10368 630.0 0.075 0.075 0.091 0.000 -0.000 -0.000 3/10368 640.0 0.074 0.074 0.090 0.000 -0.000 -0.000 3/10368 650.0 0.073 0.073 0.088 0.000 -0.000 -0.000 3/10368 660.0 0.072 0.072 0.087 0.000 -0.000 -0.000 3/10368 670.0 0.071 0.071 0.086 0.000 -0.000 -0.000 3/10368 680.0 0.070 0.070 0.085 0.000 -0.000 -0.000 3/10368 690.0 0.069 0.069 0.084 0.000 -0.000 -0.000 3/10368 700.0 0.068 0.068 0.083 0.000 -0.000 -0.000 3/10368 710.0 0.067 0.067 0.081 0.000 -0.000 -0.000 3/10368 720.0 0.066 0.066 0.080 0.000 -0.000 -0.000 3/10368 730.0 0.065 0.065 0.079 0.000 -0.000 -0.000 3/10368 740.0 0.065 0.065 0.078 0.000 -0.000 -0.000 3/10368 750.0 0.064 0.064 0.078 0.000 -0.000 -0.000 3/10368 760.0 0.063 0.063 0.077 0.000 -0.000 -0.000 3/10368 770.0 0.062 0.062 0.076 0.000 -0.000 -0.000 3/10368 780.0 0.061 0.061 0.075 0.000 -0.000 -0.000 3/10368 790.0 0.061 0.061 0.074 0.000 -0.000 -0.000 3/10368 800.0 0.060 0.060 0.073 0.000 -0.000 -0.000 3/10368 810.0 0.059 0.059 0.072 0.000 -0.000 -0.000 3/10368 820.0 0.059 0.059 0.071 0.000 -0.000 -0.000 3/10368 830.0 0.058 0.058 0.071 0.000 -0.000 -0.000 3/10368 840.0 0.057 0.057 0.070 0.000 -0.000 -0.000 3/10368 850.0 0.057 0.057 0.069 0.000 -0.000 -0.000 3/10368 860.0 0.056 0.056 0.068 0.000 -0.000 -0.000 3/10368 870.0 0.055 0.055 0.068 0.000 -0.000 -0.000 3/10368 880.0 0.055 0.055 0.067 0.000 -0.000 -0.000 3/10368 890.0 0.054 0.054 0.066 0.000 -0.000 -0.000 3/10368 900.0 0.054 0.054 0.066 0.000 -0.000 -0.000 3/10368 910.0 0.053 0.053 0.065 0.000 -0.000 -0.000 3/10368 920.0 0.052 0.052 0.064 0.000 -0.000 -0.000 3/10368 930.0 0.052 0.052 0.064 0.000 -0.000 -0.000 3/10368 940.0 0.051 0.051 0.063 0.000 -0.000 -0.000 3/10368 950.0 0.051 0.051 0.063 0.000 -0.000 -0.000 3/10368 960.0 0.050 0.050 0.062 0.000 -0.000 -0.000 3/10368 970.0 0.050 0.050 0.061 0.000 -0.000 -0.000 3/10368 980.0 0.049 0.049 0.061 0.000 -0.000 -0.000 3/10368 990.0 0.049 0.049 0.060 0.000 -0.000 -0.000 3/10368 1000.0 0.048 0.048 0.060 0.000 -0.000 -0.000 3/10368 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:59:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|