----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:40:33]------------------------- 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 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.972378411591443 0.000000000000000 0.000000000000000 b -4.986189205795721 8.636333040589697 0.000000000000000 c 0.000000000000000 0.000000000000000 7.649894900000000 Atomic positions (fractional): *1 S 0.61942839624467 0.80971419812234 0.39772920312168 32.065 2 S 0.80971419812234 0.61942839624467 0.89772920312168 32.065 3 S 0.19028580187767 0.38057160375533 0.39772920312168 32.065 4 S 0.38057160375533 0.19028580187767 0.89772920312168 32.065 *5 S 0.66666666666667 0.33333333333333 0.34286304271764 32.065 6 S 0.33333333333333 0.66666666666667 0.84286304271764 32.065 7 S 0.80971419812234 0.19028580187767 0.89772920312168 32.065 8 S 0.19028580187767 0.80971419812234 0.39772920312168 32.065 *9 K 0.29758155656510 0.14879077828255 0.29396029901997 39.098 *10 K 0.94227034122700 0.47113517061350 0.62306231429741 39.098 11 K 0.47113517061350 0.52886482938650 0.12306231429741 39.098 12 K 0.52886482938650 0.47113517061350 0.62306231429741 39.098 13 K 0.52886482938650 0.05772965877300 0.62306231429741 39.098 14 K 0.05772965877300 0.52886482938650 0.12306231429741 39.098 15 K 0.14879077828255 0.85120922171745 0.79396029901997 39.098 16 K 0.85120922171745 0.14879077828255 0.29396029901997 39.098 17 K 0.85120922171745 0.70241844343490 0.29396029901997 39.098 18 K 0.70241844343490 0.85120922171745 0.79396029901997 39.098 19 K 0.47113517061350 0.94227034122700 0.12306231429741 39.098 20 K 0.14879077828255 0.29758155656510 0.79396029901997 39.098 *21 Hg 0.66666666666667 0.33333333333333 0.00088153796515 200.590 22 Hg 0.33333333333333 0.66666666666667 0.50088153796515 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.972378411591443 0.000000000000000 0.000000000000000 b -4.986189205795721 8.636333040589697 0.000000000000000 c 0.000000000000000 0.000000000000000 7.649894900000000 Atomic positions (fractional): *1 S 0.61942839624467 0.80971419812234 0.39772920312168 32.065 > 1 2 S 0.80971419812234 0.61942839624467 0.89772920312168 32.065 > 2 3 S 0.19028580187767 0.38057160375533 0.39772920312168 32.065 > 3 4 S 0.38057160375533 0.19028580187767 0.89772920312168 32.065 > 4 *5 S 0.66666666666667 0.33333333333333 0.34286304271764 32.065 > 5 6 S 0.33333333333333 0.66666666666667 0.84286304271764 32.065 > 6 7 S 0.80971419812234 0.19028580187767 0.89772920312168 32.065 > 7 8 S 0.19028580187767 0.80971419812234 0.39772920312168 32.065 > 8 *9 K 0.29758155656510 0.14879077828255 0.29396029901997 39.098 > 9 *10 K 0.94227034122700 0.47113517061350 0.62306231429741 39.098 > 10 11 K 0.47113517061350 0.52886482938650 0.12306231429741 39.098 > 11 12 K 0.52886482938650 0.47113517061350 0.62306231429741 39.098 > 12 13 K 0.52886482938650 0.05772965877300 0.62306231429741 39.098 > 13 14 K 0.05772965877300 0.52886482938650 0.12306231429741 39.098 > 14 15 K 0.14879077828255 0.85120922171745 0.79396029901997 39.098 > 15 16 K 0.85120922171745 0.14879077828255 0.29396029901997 39.098 > 16 17 K 0.85120922171745 0.70241844343490 0.29396029901997 39.098 > 17 18 K 0.70241844343490 0.85120922171745 0.79396029901997 39.098 > 18 19 K 0.47113517061350 0.94227034122700 0.12306231429741 39.098 > 19 20 K 0.14879077828255 0.29758155656510 0.79396029901997 39.098 > 20 *21 Hg 0.66666666666667 0.33333333333333 0.00088153796515 200.590 > 21 22 Hg 0.33333333333333 0.66666666666667 0.50088153796515 200.590 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.972378411591443 0.000000000000000 0.000000000000000 b -4.986189205795721 8.636333040589697 0.000000000000000 c 0.000000000000000 0.000000000000000 15.299789799999999 Atomic positions (fractional): *1 S 0.61942839624467 0.80971419812234 0.19886460156084 32.065 > 1 2 S 0.61942839624467 0.80971419812234 0.69886460156084 32.065 > 1 3 S 0.80971419812234 0.61942839624467 0.44886460156084 32.065 > 2 4 S 0.80971419812234 0.61942839624467 0.94886460156084 32.065 > 2 5 S 0.19028580187767 0.38057160375533 0.19886460156084 32.065 > 3 6 S 0.19028580187767 0.38057160375533 0.69886460156084 32.065 > 3 7 S 0.38057160375533 0.19028580187767 0.44886460156084 32.065 > 4 8 S 0.38057160375533 0.19028580187767 0.94886460156084 32.065 > 4 *9 S 0.66666666666667 0.33333333333333 0.17143152135882 32.065 > 5 10 S 0.66666666666667 0.33333333333333 0.67143152135882 32.065 > 5 11 S 0.33333333333333 0.66666666666667 0.42143152135882 32.065 > 6 12 S 0.33333333333333 0.66666666666667 0.92143152135882 32.065 > 6 13 S 0.80971419812234 0.19028580187767 0.44886460156084 32.065 > 7 14 S 0.80971419812234 0.19028580187767 0.94886460156084 32.065 > 7 15 S 0.19028580187767 0.80971419812234 0.19886460156084 32.065 > 8 16 S 0.19028580187767 0.80971419812234 0.69886460156084 32.065 > 8 *17 K 0.29758155656510 0.14879077828255 0.14698014950998 39.098 > 9 18 K 0.29758155656510 0.14879077828255 0.64698014950998 39.098 > 9 *19 K 0.94227034122700 0.47113517061350 0.31153115714870 39.098 > 10 20 K 0.94227034122700 0.47113517061350 0.81153115714870 39.098 > 10 21 K 0.47113517061350 0.52886482938650 0.06153115714870 39.098 > 11 22 K 0.47113517061350 0.52886482938650 0.56153115714870 39.098 > 11 23 K 0.52886482938650 0.47113517061350 0.31153115714870 39.098 > 12 24 K 0.52886482938650 0.47113517061350 0.81153115714870 39.098 > 12 25 K 0.52886482938650 0.05772965877300 0.31153115714870 39.098 > 13 26 K 0.52886482938650 0.05772965877300 0.81153115714870 39.098 > 13 27 K 0.05772965877300 0.52886482938650 0.06153115714870 39.098 > 14 28 K 0.05772965877300 0.52886482938650 0.56153115714870 39.098 > 14 29 K 0.14879077828255 0.85120922171745 0.39698014950998 39.098 > 15 30 K 0.14879077828255 0.85120922171745 0.89698014950998 39.098 > 15 31 K 0.85120922171745 0.14879077828255 0.14698014950998 39.098 > 16 32 K 0.85120922171745 0.14879077828255 0.64698014950998 39.098 > 16 33 K 0.85120922171745 0.70241844343490 0.14698014950998 39.098 > 17 34 K 0.85120922171745 0.70241844343490 0.64698014950998 39.098 > 17 35 K 0.70241844343490 0.85120922171745 0.39698014950998 39.098 > 18 36 K 0.70241844343490 0.85120922171745 0.89698014950998 39.098 > 18 37 K 0.47113517061350 0.94227034122700 0.06153115714870 39.098 > 19 38 K 0.47113517061350 0.94227034122700 0.56153115714870 39.098 > 19 39 K 0.14879077828255 0.29758155656510 0.39698014950998 39.098 > 20 40 K 0.14879077828255 0.29758155656510 0.89698014950998 39.098 > 20 *41 Hg 0.66666666666667 0.33333333333333 0.00044076898257 200.590 > 21 42 Hg 0.66666666666667 0.33333333333333 0.50044076898257 200.590 > 21 43 Hg 0.33333333333333 0.66666666666667 0.25044076898257 200.590 > 22 44 Hg 0.33333333333333 0.66666666666667 0.75044076898257 200.590 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9677045 -0.0000000 0.0000000 0.0000000 3.9677045 0.0000000 0.0000000 0.0000000 4.0289207 -------------------------- Born effective charges -------------------------- 1 S -2.2787851 -0.1899709 0.2668723 -0.1899709 -2.0594256 0.1540788 0.2189411 0.1264057 -1.9233069 2 S -1.9497459 0.0000000 -0.0000000 0.0000000 -2.3884648 0.3081576 0.0000000 0.2528114 -1.9233069 3 S -1.9497459 0.0000000 0.0000000 0.0000000 -2.3884648 -0.3081576 0.0000000 -0.2528114 -1.9233069 4 S -2.2787851 -0.1899709 -0.2668723 -0.1899709 -2.0594256 -0.1540788 -0.2189411 -0.1264057 -1.9233069 5 S -1.6556766 0.0000000 0.0000000 0.0000000 -1.6556766 -0.0000000 0.0000000 0.0000000 -2.7059802 6 S -1.6556766 0.0000000 0.0000000 0.0000000 -1.6556766 -0.0000000 0.0000000 0.0000000 -2.7059802 7 S -2.2787851 0.1899709 0.2668723 0.1899709 -2.0594256 -0.1540788 0.2189411 -0.1264057 -1.9233069 8 S -2.2787851 0.1899709 -0.2668723 0.1899709 -2.0594256 0.1540788 -0.2189411 0.1264057 -1.9233069 9 K 1.0110297 -0.1640259 -0.0736167 -0.1640259 1.2004305 -0.0425026 -0.1845344 -0.1065410 0.9893477 10 K 1.1691877 0.2830443 -0.1633650 0.2830443 0.8423563 -0.0943188 -0.0403403 -0.0232905 1.1924611 11 K 1.1691877 -0.2830443 -0.1633650 -0.2830443 0.8423563 0.0943188 -0.0403403 0.0232905 1.1924611 12 K 1.1691877 -0.2830443 0.1633650 -0.2830443 0.8423563 -0.0943188 0.0403403 -0.0232905 1.1924611 13 K 0.6789406 -0.0000000 -0.0000000 0.0000000 1.3326034 0.1886377 0.0000000 0.0465810 1.1924611 14 K 1.1691877 0.2830443 0.1633650 0.2830443 0.8423563 0.0943188 0.0403403 0.0232905 1.1924611 15 K 1.0110297 0.1640259 -0.0736167 0.1640259 1.2004305 0.0425026 -0.1845344 0.1065410 0.9893477 16 K 1.0110297 0.1640259 0.0736167 0.1640259 1.2004305 -0.0425026 0.1845344 -0.1065410 0.9893477 17 K 1.2951309 -0.0000000 -0.0000000 0.0000000 0.9163293 0.0850052 0.0000000 0.2130820 0.9893477 18 K 1.0110297 -0.1640259 0.0736167 -0.1640259 1.2004305 0.0425026 0.1845344 0.1065410 0.9893477 19 K 0.6789406 -0.0000000 0.0000000 0.0000000 1.3326034 -0.1886377 0.0000000 -0.0465810 1.1924611 20 K 1.2951309 -0.0000000 0.0000000 0.0000000 0.9163293 -0.0850052 0.0000000 -0.2130820 0.9893477 21 Hg 1.8284864 -0.0000000 0.0000000 0.0000000 1.8284864 -0.0000000 0.0000000 0.0000000 1.9304745 22 Hg 1.8284864 -0.0000000 0.0000000 0.0000000 1.8284864 -0.0000000 0.0000000 0.0000000 1.9304745 ---------------------------------------------------------------------------- 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: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 272 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: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), data: True ----- Solver_atoms: 1 -- 44 / 44 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.110 Solver_block: 200 / 240 - Time: 0.124 Solver_block: 240 / 240 - Time: 0.057 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.295 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 272 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: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 20:40:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:40:38]------------------------- 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 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.972378411591443 0.000000000000000 0.000000000000000 b -4.986189205795721 8.636333040589697 0.000000000000000 c 0.000000000000000 0.000000000000000 7.649894900000000 Atomic positions (fractional): 1 S 0.61942839624467 0.80971419812234 0.39772920312168 32.065 2 S 0.80971419812234 0.61942839624467 0.89772920312168 32.065 3 S 0.19028580187767 0.38057160375533 0.39772920312168 32.065 4 S 0.38057160375533 0.19028580187767 0.89772920312168 32.065 5 S 0.66666666666667 0.33333333333333 0.34286304271764 32.065 6 S 0.33333333333333 0.66666666666667 0.84286304271764 32.065 7 S 0.80971419812234 0.19028580187767 0.89772920312168 32.065 8 S 0.19028580187767 0.80971419812234 0.39772920312168 32.065 9 K 0.29758155656510 0.14879077828255 0.29396029901997 39.098 10 K 0.94227034122700 0.47113517061350 0.62306231429741 39.098 11 K 0.47113517061350 0.52886482938650 0.12306231429741 39.098 12 K 0.52886482938650 0.47113517061350 0.62306231429741 39.098 13 K 0.52886482938650 0.05772965877300 0.62306231429741 39.098 14 K 0.05772965877300 0.52886482938650 0.12306231429741 39.098 15 K 0.14879077828255 0.85120922171745 0.79396029901997 39.098 16 K 0.85120922171745 0.14879077828255 0.29396029901997 39.098 17 K 0.85120922171745 0.70241844343490 0.29396029901997 39.098 18 K 0.70241844343490 0.85120922171745 0.79396029901997 39.098 19 K 0.47113517061350 0.94227034122700 0.12306231429741 39.098 20 K 0.14879077828255 0.29758155656510 0.79396029901997 39.098 21 Hg 0.66666666666667 0.33333333333333 0.00088153796515 200.590 22 Hg 0.33333333333333 0.66666666666667 0.50088153796515 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.972378411591443 0.000000000000000 0.000000000000000 b -4.986189205795721 8.636333040589697 0.000000000000000 c 0.000000000000000 0.000000000000000 15.299789799999999 Atomic positions (fractional): 1 S 0.61942839624467 0.80971419812234 0.19886460156084 32.065 > 1 2 S 0.61942839624467 0.80971419812234 0.69886460156084 32.065 > 1 3 S 0.80971419812234 0.61942839624467 0.44886460156084 32.065 > 3 4 S 0.80971419812234 0.61942839624467 0.94886460156084 32.065 > 3 5 S 0.19028580187767 0.38057160375533 0.19886460156084 32.065 > 5 6 S 0.19028580187767 0.38057160375533 0.69886460156084 32.065 > 5 7 S 0.38057160375533 0.19028580187767 0.44886460156084 32.065 > 7 8 S 0.38057160375533 0.19028580187767 0.94886460156084 32.065 > 7 9 S 0.66666666666667 0.33333333333333 0.17143152135882 32.065 > 9 10 S 0.66666666666667 0.33333333333333 0.67143152135882 32.065 > 9 11 S 0.33333333333333 0.66666666666667 0.42143152135882 32.065 > 11 12 S 0.33333333333333 0.66666666666667 0.92143152135882 32.065 > 11 13 S 0.80971419812234 0.19028580187767 0.44886460156084 32.065 > 13 14 S 0.80971419812234 0.19028580187767 0.94886460156084 32.065 > 13 15 S 0.19028580187767 0.80971419812234 0.19886460156084 32.065 > 15 16 S 0.19028580187767 0.80971419812234 0.69886460156084 32.065 > 15 17 K 0.29758155656510 0.14879077828255 0.14698014950998 39.098 > 17 18 K 0.29758155656510 0.14879077828255 0.64698014950998 39.098 > 17 19 K 0.94227034122700 0.47113517061350 0.31153115714870 39.098 > 19 20 K 0.94227034122700 0.47113517061350 0.81153115714870 39.098 > 19 21 K 0.47113517061350 0.52886482938650 0.06153115714870 39.098 > 21 22 K 0.47113517061350 0.52886482938650 0.56153115714870 39.098 > 21 23 K 0.52886482938650 0.47113517061350 0.31153115714870 39.098 > 23 24 K 0.52886482938650 0.47113517061350 0.81153115714870 39.098 > 23 25 K 0.52886482938650 0.05772965877300 0.31153115714870 39.098 > 25 26 K 0.52886482938650 0.05772965877300 0.81153115714870 39.098 > 25 27 K 0.05772965877300 0.52886482938650 0.06153115714870 39.098 > 27 28 K 0.05772965877300 0.52886482938650 0.56153115714870 39.098 > 27 29 K 0.14879077828255 0.85120922171745 0.39698014950998 39.098 > 29 30 K 0.14879077828255 0.85120922171745 0.89698014950998 39.098 > 29 31 K 0.85120922171745 0.14879077828255 0.14698014950998 39.098 > 31 32 K 0.85120922171745 0.14879077828255 0.64698014950998 39.098 > 31 33 K 0.85120922171745 0.70241844343490 0.14698014950998 39.098 > 33 34 K 0.85120922171745 0.70241844343490 0.64698014950998 39.098 > 33 35 K 0.70241844343490 0.85120922171745 0.39698014950998 39.098 > 35 36 K 0.70241844343490 0.85120922171745 0.89698014950998 39.098 > 35 37 K 0.47113517061350 0.94227034122700 0.06153115714870 39.098 > 37 38 K 0.47113517061350 0.94227034122700 0.56153115714870 39.098 > 37 39 K 0.14879077828255 0.29758155656510 0.39698014950998 39.098 > 39 40 K 0.14879077828255 0.29758155656510 0.89698014950998 39.098 > 39 41 Hg 0.66666666666667 0.33333333333333 0.00044076898257 200.590 > 41 42 Hg 0.66666666666667 0.33333333333333 0.50044076898257 200.590 > 41 43 Hg 0.33333333333333 0.66666666666667 0.25044076898257 200.590 > 43 44 Hg 0.33333333333333 0.66666666666667 0.75044076898257 200.590 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9677045 -0.0000000 0.0000000 0.0000000 3.9677045 0.0000000 0.0000000 0.0000000 4.0289207 -------------------------- Born effective charges -------------------------- 1 S -2.2787851 -0.1899709 0.2668723 -0.1899709 -2.0594256 0.1540788 0.2189411 0.1264057 -1.9233069 2 S -1.9497459 0.0000000 -0.0000000 0.0000000 -2.3884648 0.3081576 0.0000000 0.2528114 -1.9233069 3 S -1.9497459 0.0000000 0.0000000 0.0000000 -2.3884648 -0.3081576 0.0000000 -0.2528114 -1.9233069 4 S -2.2787851 -0.1899709 -0.2668723 -0.1899709 -2.0594256 -0.1540788 -0.2189411 -0.1264057 -1.9233069 5 S -1.6556766 0.0000000 0.0000000 0.0000000 -1.6556766 -0.0000000 0.0000000 0.0000000 -2.7059802 6 S -1.6556766 0.0000000 0.0000000 0.0000000 -1.6556766 -0.0000000 0.0000000 0.0000000 -2.7059802 7 S -2.2787851 0.1899709 0.2668723 0.1899709 -2.0594256 -0.1540788 0.2189411 -0.1264057 -1.9233069 8 S -2.2787851 0.1899709 -0.2668723 0.1899709 -2.0594256 0.1540788 -0.2189411 0.1264057 -1.9233069 9 K 1.0110297 -0.1640259 -0.0736167 -0.1640259 1.2004305 -0.0425026 -0.1845344 -0.1065410 0.9893477 10 K 1.1691877 0.2830443 -0.1633650 0.2830443 0.8423563 -0.0943188 -0.0403403 -0.0232905 1.1924611 11 K 1.1691877 -0.2830443 -0.1633650 -0.2830443 0.8423563 0.0943188 -0.0403403 0.0232905 1.1924611 12 K 1.1691877 -0.2830443 0.1633650 -0.2830443 0.8423563 -0.0943188 0.0403403 -0.0232905 1.1924611 13 K 0.6789406 -0.0000000 -0.0000000 0.0000000 1.3326034 0.1886377 0.0000000 0.0465810 1.1924611 14 K 1.1691877 0.2830443 0.1633650 0.2830443 0.8423563 0.0943188 0.0403403 0.0232905 1.1924611 15 K 1.0110297 0.1640259 -0.0736167 0.1640259 1.2004305 0.0425026 -0.1845344 0.1065410 0.9893477 16 K 1.0110297 0.1640259 0.0736167 0.1640259 1.2004305 -0.0425026 0.1845344 -0.1065410 0.9893477 17 K 1.2951309 -0.0000000 -0.0000000 0.0000000 0.9163293 0.0850052 0.0000000 0.2130820 0.9893477 18 K 1.0110297 -0.1640259 0.0736167 -0.1640259 1.2004305 0.0425026 0.1845344 0.1065410 0.9893477 19 K 0.6789406 -0.0000000 0.0000000 0.0000000 1.3326034 -0.1886377 0.0000000 -0.0465810 1.1924611 20 K 1.2951309 -0.0000000 0.0000000 0.0000000 0.9163293 -0.0850052 0.0000000 -0.2130820 0.9893477 21 Hg 1.8284864 -0.0000000 0.0000000 0.0000000 1.8284864 -0.0000000 0.0000000 0.0000000 1.9304745 22 Hg 1.8284864 -0.0000000 0.0000000 0.0000000 1.8284864 -0.0000000 0.0000000 0.0000000 1.9304745 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, 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[ 17, 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[ 19, 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[ 41, 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 20:40:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:40:43]------------------------- 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 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.972378411591443 0.000000000000000 0.000000000000000 b -4.986189205795721 8.636333040589697 0.000000000000000 c 0.000000000000000 0.000000000000000 7.649894900000000 Atomic positions (fractional): 1 S 0.61942839624467 0.80971419812234 0.39772920312168 32.065 2 S 0.80971419812234 0.61942839624467 0.89772920312168 32.065 3 S 0.19028580187767 0.38057160375533 0.39772920312168 32.065 4 S 0.38057160375533 0.19028580187767 0.89772920312168 32.065 5 S 0.66666666666667 0.33333333333333 0.34286304271764 32.065 6 S 0.33333333333333 0.66666666666667 0.84286304271764 32.065 7 S 0.80971419812234 0.19028580187767 0.89772920312168 32.065 8 S 0.19028580187767 0.80971419812234 0.39772920312168 32.065 9 K 0.29758155656510 0.14879077828255 0.29396029901997 39.098 10 K 0.94227034122700 0.47113517061350 0.62306231429741 39.098 11 K 0.47113517061350 0.52886482938650 0.12306231429741 39.098 12 K 0.52886482938650 0.47113517061350 0.62306231429741 39.098 13 K 0.52886482938650 0.05772965877300 0.62306231429741 39.098 14 K 0.05772965877300 0.52886482938650 0.12306231429741 39.098 15 K 0.14879077828255 0.85120922171745 0.79396029901997 39.098 16 K 0.85120922171745 0.14879077828255 0.29396029901997 39.098 17 K 0.85120922171745 0.70241844343490 0.29396029901997 39.098 18 K 0.70241844343490 0.85120922171745 0.79396029901997 39.098 19 K 0.47113517061350 0.94227034122700 0.12306231429741 39.098 20 K 0.14879077828255 0.29758155656510 0.79396029901997 39.098 21 Hg 0.66666666666667 0.33333333333333 0.00088153796515 200.590 22 Hg 0.33333333333333 0.66666666666667 0.50088153796515 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.972378411591443 0.000000000000000 0.000000000000000 b -4.986189205795721 8.636333040589697 0.000000000000000 c 0.000000000000000 0.000000000000000 15.299789799999999 Atomic positions (fractional): 1 S 0.61942839624467 0.80971419812234 0.19886460156084 32.065 > 1 2 S 0.61942839624467 0.80971419812234 0.69886460156084 32.065 > 1 3 S 0.80971419812234 0.61942839624467 0.44886460156084 32.065 > 3 4 S 0.80971419812234 0.61942839624467 0.94886460156084 32.065 > 3 5 S 0.19028580187767 0.38057160375533 0.19886460156084 32.065 > 5 6 S 0.19028580187767 0.38057160375533 0.69886460156084 32.065 > 5 7 S 0.38057160375533 0.19028580187767 0.44886460156084 32.065 > 7 8 S 0.38057160375533 0.19028580187767 0.94886460156084 32.065 > 7 9 S 0.66666666666667 0.33333333333333 0.17143152135882 32.065 > 9 10 S 0.66666666666667 0.33333333333333 0.67143152135882 32.065 > 9 11 S 0.33333333333333 0.66666666666667 0.42143152135882 32.065 > 11 12 S 0.33333333333333 0.66666666666667 0.92143152135882 32.065 > 11 13 S 0.80971419812234 0.19028580187767 0.44886460156084 32.065 > 13 14 S 0.80971419812234 0.19028580187767 0.94886460156084 32.065 > 13 15 S 0.19028580187767 0.80971419812234 0.19886460156084 32.065 > 15 16 S 0.19028580187767 0.80971419812234 0.69886460156084 32.065 > 15 17 K 0.29758155656510 0.14879077828255 0.14698014950998 39.098 > 17 18 K 0.29758155656510 0.14879077828255 0.64698014950998 39.098 > 17 19 K 0.94227034122700 0.47113517061350 0.31153115714870 39.098 > 19 20 K 0.94227034122700 0.47113517061350 0.81153115714870 39.098 > 19 21 K 0.47113517061350 0.52886482938650 0.06153115714870 39.098 > 21 22 K 0.47113517061350 0.52886482938650 0.56153115714870 39.098 > 21 23 K 0.52886482938650 0.47113517061350 0.31153115714870 39.098 > 23 24 K 0.52886482938650 0.47113517061350 0.81153115714870 39.098 > 23 25 K 0.52886482938650 0.05772965877300 0.31153115714870 39.098 > 25 26 K 0.52886482938650 0.05772965877300 0.81153115714870 39.098 > 25 27 K 0.05772965877300 0.52886482938650 0.06153115714870 39.098 > 27 28 K 0.05772965877300 0.52886482938650 0.56153115714870 39.098 > 27 29 K 0.14879077828255 0.85120922171745 0.39698014950998 39.098 > 29 30 K 0.14879077828255 0.85120922171745 0.89698014950998 39.098 > 29 31 K 0.85120922171745 0.14879077828255 0.14698014950998 39.098 > 31 32 K 0.85120922171745 0.14879077828255 0.64698014950998 39.098 > 31 33 K 0.85120922171745 0.70241844343490 0.14698014950998 39.098 > 33 34 K 0.85120922171745 0.70241844343490 0.64698014950998 39.098 > 33 35 K 0.70241844343490 0.85120922171745 0.39698014950998 39.098 > 35 36 K 0.70241844343490 0.85120922171745 0.89698014950998 39.098 > 35 37 K 0.47113517061350 0.94227034122700 0.06153115714870 39.098 > 37 38 K 0.47113517061350 0.94227034122700 0.56153115714870 39.098 > 37 39 K 0.14879077828255 0.29758155656510 0.39698014950998 39.098 > 39 40 K 0.14879077828255 0.29758155656510 0.89698014950998 39.098 > 39 41 Hg 0.66666666666667 0.33333333333333 0.00044076898257 200.590 > 41 42 Hg 0.66666666666667 0.33333333333333 0.50044076898257 200.590 > 41 43 Hg 0.33333333333333 0.66666666666667 0.25044076898257 200.590 > 43 44 Hg 0.33333333333333 0.66666666666667 0.75044076898257 200.590 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9677045 -0.0000000 0.0000000 0.0000000 3.9677045 0.0000000 0.0000000 0.0000000 4.0289207 -------------------------- Born effective charges -------------------------- 1 S -2.2787851 -0.1899709 0.2668723 -0.1899709 -2.0594256 0.1540788 0.2189411 0.1264057 -1.9233069 2 S -1.9497459 0.0000000 -0.0000000 0.0000000 -2.3884648 0.3081576 0.0000000 0.2528114 -1.9233069 3 S -1.9497459 0.0000000 0.0000000 0.0000000 -2.3884648 -0.3081576 0.0000000 -0.2528114 -1.9233069 4 S -2.2787851 -0.1899709 -0.2668723 -0.1899709 -2.0594256 -0.1540788 -0.2189411 -0.1264057 -1.9233069 5 S -1.6556766 0.0000000 0.0000000 0.0000000 -1.6556766 -0.0000000 0.0000000 0.0000000 -2.7059802 6 S -1.6556766 0.0000000 0.0000000 0.0000000 -1.6556766 -0.0000000 0.0000000 0.0000000 -2.7059802 7 S -2.2787851 0.1899709 0.2668723 0.1899709 -2.0594256 -0.1540788 0.2189411 -0.1264057 -1.9233069 8 S -2.2787851 0.1899709 -0.2668723 0.1899709 -2.0594256 0.1540788 -0.2189411 0.1264057 -1.9233069 9 K 1.0110297 -0.1640259 -0.0736167 -0.1640259 1.2004305 -0.0425026 -0.1845344 -0.1065410 0.9893477 10 K 1.1691877 0.2830443 -0.1633650 0.2830443 0.8423563 -0.0943188 -0.0403403 -0.0232905 1.1924611 11 K 1.1691877 -0.2830443 -0.1633650 -0.2830443 0.8423563 0.0943188 -0.0403403 0.0232905 1.1924611 12 K 1.1691877 -0.2830443 0.1633650 -0.2830443 0.8423563 -0.0943188 0.0403403 -0.0232905 1.1924611 13 K 0.6789406 -0.0000000 -0.0000000 0.0000000 1.3326034 0.1886377 0.0000000 0.0465810 1.1924611 14 K 1.1691877 0.2830443 0.1633650 0.2830443 0.8423563 0.0943188 0.0403403 0.0232905 1.1924611 15 K 1.0110297 0.1640259 -0.0736167 0.1640259 1.2004305 0.0425026 -0.1845344 0.1065410 0.9893477 16 K 1.0110297 0.1640259 0.0736167 0.1640259 1.2004305 -0.0425026 0.1845344 -0.1065410 0.9893477 17 K 1.2951309 -0.0000000 -0.0000000 0.0000000 0.9163293 0.0850052 0.0000000 0.2130820 0.9893477 18 K 1.0110297 -0.1640259 0.0736167 -0.1640259 1.2004305 0.0425026 0.1845344 0.1065410 0.9893477 19 K 0.6789406 -0.0000000 0.0000000 0.0000000 1.3326034 -0.1886377 0.0000000 -0.0465810 1.1924611 20 K 1.2951309 -0.0000000 0.0000000 0.0000000 0.9163293 -0.0850052 0.0000000 -0.2130820 0.9893477 21 Hg 1.8284864 -0.0000000 0.0000000 0.0000000 1.8284864 -0.0000000 0.0000000 0.0000000 1.9304745 22 Hg 1.8284864 -0.0000000 0.0000000 0.0000000 1.8284864 -0.0000000 0.0000000 0.0000000 1.9304745 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 7 ] 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: 0.48, Number of G-points: 283, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 28 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 1.413 ( -0.000 -0.000 0.000) 0.000 1.479 ( 0.000 0.000 -0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 -0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.829 ( -0.000 0.000 0.000) 0.000 1.990 ( -0.000 -0.000 0.000) 0.000 2.270 ( 0.000 0.000 -0.000) 0.000 2.270 ( 0.000 0.000 -0.000) 0.000 2.272 ( -0.000 -0.000 0.000) 0.000 2.272 ( -0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.672 ( -0.000 -0.000 0.000) 0.000 2.735 ( 0.000 -0.000 -0.000) 0.000 2.881 ( -0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 -0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 -0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 -0.000 -0.000) 0.000 3.133 ( -0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 -0.000) 0.000 3.400 ( -0.000 0.000 0.000) 0.000 3.400 ( 0.000 -0.000 0.000) 0.000 3.411 ( 0.000 -0.000 0.000) 0.000 3.463 ( -0.000 -0.000 0.000) 0.000 3.463 ( 0.000 -0.000 0.000) 0.000 3.663 ( -0.000 0.000 -0.000) 0.000 3.802 ( -0.000 0.000 -0.000) 0.000 3.802 ( 0.000 -0.000 0.000) 0.000 4.123 ( 0.000 -0.000 -0.000) 0.000 4.123 ( 0.000 -0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 0.000 -0.000) 0.000 4.304 ( 0.000 0.000 -0.000) 0.000 4.442 ( 0.000 0.000 -0.000) 0.000 4.442 ( 0.000 0.000 -0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.683 ( 0.000 0.000 0.000) 0.000 4.683 ( 0.000 0.000 -0.000) 0.000 4.820 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 4.967 ( -0.000 -0.000 -0.000) 0.000 4.992 ( 0.000 0.000 -0.000) 0.000 4.998 ( 0.000 -0.000 0.000) 0.000 4.998 ( -0.000 0.000 0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 5.384 ( 0.000 -0.000 0.000) 0.000 5.405 ( -0.000 0.000 0.000) 0.000 5.405 ( 0.000 0.000 0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000 5.422 ( 0.000 0.000 -0.000) 0.000 6.572 ( 0.000 -0.000 0.000) 0.000 6.578 ( 0.000 -0.000 -0.000) 0.000 6.597 ( 0.000 0.000 0.000) 0.000 6.597 ( 0.000 0.000 -0.000) 0.000 6.776 ( 0.000 0.000 -0.000) 0.000 6.776 ( 0.000 0.000 -0.000) 0.000 7.679 ( -0.000 0.000 0.000) 0.000 7.738 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 14.981 8.649 0.000) 17.298 0.390 ( 16.931 9.775 0.000) 19.550 0.744 ( 31.565 18.224 0.000) 36.448 1.377 ( -2.849 -1.645 0.000) 3.289 1.464 ( -2.109 -1.218 0.000) 2.436 1.524 ( 3.608 2.083 0.000) 4.166 1.642 ( -5.961 -3.442 0.000) 6.883 1.728 ( 0.121 0.070 0.000) 0.140 1.869 ( 1.497 0.864 0.000) 1.729 1.925 ( 3.912 2.259 0.000) 4.517 2.043 ( 5.192 2.998 0.000) 5.996 2.192 ( -3.581 -2.068 0.000) 4.136 2.221 ( -2.162 -1.248 0.000) 2.496 2.320 ( 1.214 0.701 0.000) 1.402 2.364 ( 4.630 2.673 0.000) 5.346 2.485 ( 1.227 0.709 0.000) 1.417 2.568 ( -4.537 -2.619 0.000) 5.239 2.670 ( 0.882 0.509 0.000) 1.019 2.700 ( 1.674 0.966 0.000) 1.933 2.754 ( -6.449 -3.723 0.000) 7.446 2.787 ( 0.954 0.551 0.000) 1.102 2.821 ( -5.660 -3.268 0.000) 6.536 2.936 ( 1.493 0.862 0.000) 1.724 2.937 ( 1.726 0.996 0.000) 1.993 3.029 ( 4.639 2.678 0.000) 5.356 3.112 ( -2.223 -1.284 0.000) 2.567 3.206 ( -0.938 -0.542 0.000) 1.083 3.245 ( 7.852 4.533 0.000) 9.067 3.357 ( -2.139 -1.235 0.000) 2.470 3.382 ( -0.558 -0.322 0.000) 0.644 3.431 ( 0.294 0.170 0.000) 0.339 3.522 ( 3.873 2.236 0.000) 4.472 3.536 ( 2.162 1.248 0.000) 2.497 3.646 ( 0.773 0.446 0.000) 0.892 3.778 ( -1.794 -1.036 0.000) 2.072 3.811 ( -0.180 -0.104 0.000) 0.208 4.057 ( -4.768 -2.753 0.000) 5.506 4.131 ( -5.184 -2.993 0.000) 5.986 4.220 ( -5.171 -2.985 0.000) 5.971 4.234 ( 0.019 0.011 0.000) 0.022 4.274 ( 0.365 0.211 0.000) 0.421 4.445 ( 0.093 0.054 0.000) 0.108 4.473 ( -0.986 -0.569 0.000) 1.138 4.568 ( 1.626 0.939 0.000) 1.877 4.714 ( 1.773 1.024 0.000) 2.048 4.718 ( 2.696 1.557 0.000) 3.114 4.841 ( 1.888 1.090 0.000) 2.180 4.960 ( -0.900 -0.520 0.000) 1.040 4.961 ( -0.815 -0.471 0.000) 0.941 5.012 ( 1.269 0.732 0.000) 1.465 5.043 ( 2.072 1.196 0.000) 2.392 5.212 ( -9.042 -5.221 0.000) 10.441 5.253 ( -5.263 -3.038 0.000) 6.077 5.321 ( -0.228 -0.132 0.000) 0.263 5.388 ( -0.459 -0.265 0.000) 0.531 5.520 ( 5.532 3.194 0.000) 6.388 5.549 ( 5.025 2.901 0.000) 5.803 5.844 ( -3.030 -1.749 0.000) 3.499 6.539 ( -1.581 -0.913 0.000) 1.826 6.590 ( 0.792 0.457 0.000) 0.914 6.606 ( 0.704 0.406 0.000) 0.812 6.634 ( 1.933 1.116 0.000) 2.232 6.756 ( -1.655 -0.955 0.000) 1.911 7.561 ( -5.513 -3.183 0.000) 6.365 7.748 ( 0.885 0.511 0.000) 1.022 7.788 ( 3.691 2.131 0.000) 4.262 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 13.002 7.507 0.000) 15.013 0.732 ( 13.124 7.577 0.000) 15.155 1.280 ( -0.821 -0.474 0.000) 0.948 1.335 ( -8.858 -5.114 0.000) 10.229 1.347 ( 14.579 8.417 0.000) 16.835 1.566 ( -0.942 -0.544 0.000) 1.088 1.621 ( 4.325 2.497 0.000) 4.995 1.784 ( 6.071 3.505 0.000) 7.010 1.882 ( -0.126 -0.073 0.000) 0.146 1.989 ( 1.945 1.123 0.000) 2.246 2.124 ( -2.280 -1.316 0.000) 2.632 2.145 ( 1.391 0.803 0.000) 1.607 2.199 ( 1.789 1.033 0.000) 2.066 2.332 ( 0.146 0.084 0.000) 0.169 2.481 ( 6.204 3.582 0.000) 7.163 2.503 ( 0.465 0.269 0.000) 0.537 2.520 ( -1.270 -0.734 0.000) 1.467 2.613 ( -4.334 -2.502 0.000) 5.005 2.667 ( -6.663 -3.847 0.000) 7.694 2.715 ( 2.049 1.183 0.000) 2.366 2.782 ( 4.433 2.560 0.000) 5.119 2.783 ( -0.968 -0.559 0.000) 1.118 2.916 ( -5.696 -3.288 0.000) 6.577 2.948 ( -0.609 -0.352 0.000) 0.703 3.034 ( -1.846 -1.066 0.000) 2.131 3.139 ( 3.610 2.084 0.000) 4.169 3.178 ( -0.775 -0.448 0.000) 0.895 3.381 ( -0.962 -0.555 0.000) 1.111 3.383 ( 1.941 1.121 0.000) 2.241 3.409 ( 0.368 0.212 0.000) 0.424 3.420 ( 6.089 3.516 0.000) 7.031 3.511 ( -0.007 -0.004 0.000) 0.008 3.568 ( -0.612 -0.353 0.000) 0.706 3.732 ( 0.903 0.521 0.000) 1.043 3.763 ( 1.107 0.639 0.000) 1.279 3.775 ( 0.139 0.080 0.000) 0.160 3.952 ( -4.179 -2.413 0.000) 4.825 4.046 ( -3.123 -1.803 0.000) 3.606 4.084 ( -4.597 -2.654 0.000) 5.308 4.234 ( 0.333 0.192 0.000) 0.385 4.284 ( 0.156 0.090 0.000) 0.180 4.442 ( -1.484 -0.857 0.000) 1.713 4.447 ( 0.319 0.184 0.000) 0.369 4.615 ( 2.144 1.238 0.000) 2.476 4.738 ( 0.489 0.282 0.000) 0.564 4.765 ( 0.168 0.097 0.000) 0.194 4.881 ( 1.038 0.599 0.000) 1.198 4.897 ( -4.594 -2.652 0.000) 5.305 4.964 ( 0.747 0.431 0.000) 0.863 5.036 ( -1.073 -0.620 0.000) 1.239 5.080 ( 0.646 0.373 0.000) 0.745 5.081 ( 1.263 0.729 0.000) 1.459 5.157 ( -3.005 -1.735 0.000) 3.470 5.291 ( -2.358 -1.362 0.000) 2.723 5.391 ( 0.639 0.369 0.000) 0.738 5.624 ( 3.664 2.116 0.000) 4.231 5.636 ( 2.790 1.611 0.000) 3.221 5.766 ( -3.466 -2.001 0.000) 4.002 6.515 ( -0.527 -0.304 0.000) 0.609 6.600 ( 0.018 0.010 0.000) 0.020 6.625 ( 0.920 0.531 0.000) 1.062 6.674 ( 1.520 0.877 0.000) 1.755 6.710 ( -2.153 -1.243 0.000) 2.486 7.454 ( -3.732 -2.155 0.000) 4.309 7.772 ( 1.110 0.641 0.000) 1.282 7.847 ( 1.627 0.939 0.000) 1.879 ======================= Grid point 3 (4/28) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -0.000 -0.000 0.000) 0.000 0.910 ( -0.000 -0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.305 ( -0.000 -0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.582 ( -0.000 -0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.523 ( -0.000 -0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.667 ( -0.000 -0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 3.887 ( -0.000 -0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 4.060 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 4.743 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 4.892 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.118 ( 0.000 0.000 0.000) 0.000 5.123 ( 0.000 0.000 0.000) 0.000 5.250 ( 0.000 0.000 0.000) 0.000 5.401 ( 0.000 0.000 0.000) 0.000 5.668 ( 0.000 0.000 0.000) 0.000 5.677 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 6.511 ( 0.000 0.000 0.000) 0.000 6.598 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 6.679 ( 0.000 0.000 0.000) 0.000 6.692 ( 0.000 0.000 0.000) 0.000 7.410 ( 0.000 0.000 0.000) 0.000 7.787 ( 0.000 0.000 0.000) 0.000 7.864 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/28) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 9.447 16.363 0.000) 18.894 0.649 ( 8.449 14.633 0.000) 16.897 1.167 ( 11.013 19.075 0.000) 22.026 1.315 ( -2.709 -4.691 0.000) 5.417 1.496 ( 2.745 4.755 0.000) 5.491 1.518 ( -1.284 -2.224 0.000) 2.568 1.612 ( -0.868 -1.504 0.000) 1.736 1.661 ( -0.170 -0.295 0.000) 0.341 1.904 ( 0.113 0.196 0.000) 0.226 2.055 ( 4.915 8.513 0.000) 9.830 2.105 ( 2.015 3.490 0.000) 4.029 2.153 ( -1.385 -2.400 0.000) 2.771 2.171 ( -1.039 -1.799 0.000) 2.077 2.364 ( 0.246 0.427 0.000) 0.493 2.386 ( 0.959 1.662 0.000) 1.919 2.479 ( -0.586 -1.016 0.000) 1.173 2.575 ( 1.652 2.860 0.000) 3.303 2.617 ( -3.016 -5.224 0.000) 6.032 2.667 ( -0.779 -1.348 0.000) 1.557 2.740 ( -2.864 -4.960 0.000) 5.727 2.772 ( 0.566 0.981 0.000) 1.133 2.794 ( -0.034 -0.060 0.000) 0.069 2.854 ( -0.466 -0.807 0.000) 0.932 3.018 ( 1.416 2.453 0.000) 2.832 3.052 ( -2.972 -5.148 0.000) 5.944 3.132 ( 3.551 6.151 0.000) 7.103 3.212 ( 0.779 1.349 0.000) 1.557 3.307 ( 0.876 1.517 0.000) 1.752 3.392 ( 0.367 0.635 0.000) 0.733 3.402 ( 3.167 5.486 0.000) 6.334 3.428 ( -0.650 -1.126 0.000) 1.300 3.505 ( -0.548 -0.949 0.000) 1.095 3.582 ( 0.328 0.568 0.000) 0.656 3.701 ( 2.666 4.618 0.000) 5.333 3.730 ( -1.293 -2.240 0.000) 2.587 3.813 ( -0.479 -0.830 0.000) 0.958 3.897 ( -4.236 -7.336 0.000) 8.471 4.102 ( -4.495 -7.786 0.000) 8.990 4.202 ( -0.855 -1.481 0.000) 1.710 4.217 ( 0.992 1.719 0.000) 1.985 4.235 ( 0.107 0.185 0.000) 0.214 4.440 ( -0.243 -0.421 0.000) 0.486 4.497 ( 0.720 1.247 0.000) 1.440 4.571 ( 0.326 0.565 0.000) 0.652 4.738 ( 0.431 0.746 0.000) 0.862 4.752 ( 1.001 1.734 0.000) 2.003 4.878 ( -2.721 -4.713 0.000) 5.442 4.885 ( 1.520 2.632 0.000) 3.040 5.016 ( 1.687 2.921 0.000) 3.373 5.022 ( -1.137 -1.969 0.000) 2.274 5.073 ( 0.876 1.517 0.000) 1.752 5.096 ( -1.843 -3.191 0.000) 3.685 5.163 ( -2.990 -5.178 0.000) 5.979 5.321 ( -1.493 -2.585 0.000) 2.985 5.363 ( 0.831 1.440 0.000) 1.663 5.607 ( 2.213 3.832 0.000) 4.425 5.615 ( 2.083 3.607 0.000) 4.165 5.789 ( -2.013 -3.487 0.000) 4.026 6.522 ( -0.331 -0.574 0.000) 0.662 6.588 ( 0.168 0.290 0.000) 0.335 6.641 ( 0.111 0.192 0.000) 0.221 6.651 ( 1.231 2.132 0.000) 2.461 6.724 ( -1.196 -2.071 0.000) 2.392 7.478 ( -2.640 -4.573 0.000) 5.281 7.769 ( 0.846 1.466 0.000) 1.693 7.832 ( 1.085 1.879 0.000) 2.170 ======================= Grid point 9 (6/28) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 3.648 10.395 0.000) 11.016 0.914 ( 7.064 13.009 0.000) 14.804 1.181 ( -6.550 -5.942 0.000) 8.844 1.317 ( -2.449 1.076 0.000) 2.675 1.438 ( 1.610 -3.051 0.000) 3.449 1.587 ( -2.179 2.125 0.000) 3.044 1.667 ( 1.348 3.143 0.000) 3.420 1.777 ( 11.294 1.007 0.000) 11.339 1.915 ( 0.951 1.930 0.000) 2.152 2.094 ( -3.947 3.025 0.000) 4.973 2.112 ( -2.651 0.504 0.000) 2.698 2.153 ( 1.507 0.788 0.000) 1.700 2.233 ( 5.665 3.879 0.000) 6.866 2.341 ( -1.708 0.453 0.000) 1.767 2.444 ( 5.911 -4.741 0.000) 7.577 2.460 ( -6.193 -7.149 0.000) 9.459 2.478 ( -0.875 -4.112 0.000) 4.204 2.595 ( -0.544 0.653 0.000) 0.850 2.618 ( 0.246 0.133 0.000) 0.280 2.739 ( 1.944 1.686 0.000) 2.573 2.807 ( 0.803 2.573 0.000) 2.695 2.827 ( -1.754 1.514 0.000) 2.317 2.847 ( 1.449 2.193 0.000) 2.629 2.952 ( -3.066 -1.057 0.000) 3.243 3.030 ( -0.442 -1.844 0.000) 1.896 3.207 ( -1.903 3.070 0.000) 3.612 3.231 ( -0.733 6.133 0.000) 6.177 3.314 ( -5.186 -3.777 0.000) 6.416 3.379 ( 3.605 -1.582 0.000) 3.936 3.409 ( 3.025 -1.630 0.000) 3.436 3.476 ( 2.503 1.017 0.000) 2.702 3.530 ( -2.191 -0.527 0.000) 2.253 3.591 ( 1.922 6.028 0.000) 6.327 3.721 ( -0.415 -0.514 0.000) 0.661 3.767 ( 0.821 -2.924 0.000) 3.037 3.790 ( 3.231 -1.450 0.000) 3.542 3.816 ( -0.919 -2.612 0.000) 2.769 3.952 ( -2.782 -7.097 0.000) 7.623 4.141 ( -4.135 3.319 0.000) 5.303 4.214 ( 1.190 -2.509 0.000) 2.777 4.328 ( 1.833 5.868 0.000) 6.148 4.431 ( -0.788 -0.108 0.000) 0.795 4.496 ( -2.478 3.599 0.000) 4.370 4.610 ( 3.476 -0.949 0.000) 3.603 4.727 ( -2.025 -2.993 0.000) 3.614 4.758 ( -1.873 0.246 0.000) 1.890 4.807 ( 1.771 -2.979 0.000) 3.466 4.901 ( 0.461 -4.868 0.000) 4.890 4.943 ( -2.175 2.091 0.000) 3.017 5.073 ( 1.456 1.963 0.000) 2.444 5.084 ( -1.034 -0.268 0.000) 1.069 5.098 ( -0.033 -1.589 0.000) 1.589 5.131 ( 1.719 2.987 0.000) 3.446 5.263 ( -2.200 -1.703 0.000) 2.782 5.391 ( 0.970 0.103 0.000) 0.975 5.664 ( 1.198 1.375 0.000) 1.824 5.666 ( 1.285 1.385 0.000) 1.889 5.727 ( -1.876 -1.784 0.000) 2.589 6.518 ( -0.271 0.662 0.000) 0.715 6.600 ( 0.574 0.353 0.000) 0.674 6.629 ( -0.430 -1.103 0.000) 1.184 6.684 ( 0.350 0.407 0.000) 0.537 6.693 ( -0.438 -0.284 0.000) 0.522 7.410 ( -1.142 -2.052 0.000) 2.348 7.796 ( 0.197 1.670 0.000) 1.682 7.853 ( 0.670 -0.471 0.000) 0.819 ======================= Grid point 15 (7/28) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -3.084 -5.342 0.000) 6.168 1.036 ( 3.084 5.342 0.000) 6.168 1.142 ( -0.000 -0.000 0.000) 0.000 1.332 ( -0.442 -0.766 0.000) 0.885 1.332 ( 0.442 0.766 0.000) 0.885 1.622 ( -0.000 -0.000 0.000) 0.000 1.750 ( -2.337 -4.047 0.000) 4.673 1.750 ( 2.337 4.047 0.000) 4.673 1.953 ( 0.000 0.000 0.000) 0.000 2.113 ( -0.223 -0.387 0.000) 0.447 2.113 ( 0.223 0.387 0.000) 0.447 2.146 ( 0.000 0.000 0.000) 0.000 2.318 ( -2.308 -3.998 0.000) 4.617 2.318 ( 2.308 3.998 0.000) 4.617 2.377 ( -1.150 -1.991 0.000) 2.299 2.377 ( 1.150 1.991 0.000) 2.299 2.439 ( -0.000 -0.000 0.000) 0.000 2.602 ( -0.000 -0.000 0.000) 0.000 2.605 ( -0.000 -0.000 0.000) 0.000 2.798 ( -0.927 -1.605 0.000) 1.853 2.798 ( 0.927 1.605 0.000) 1.853 2.885 ( -0.066 -0.114 0.000) 0.132 2.885 ( 0.066 0.114 0.000) 0.132 2.962 ( -0.000 -0.000 0.000) 0.000 2.970 ( -0.000 -0.000 0.000) 0.000 3.246 ( -0.012 -0.021 0.000) 0.025 3.246 ( 0.012 0.021 0.000) 0.025 3.333 ( -0.000 -0.000 0.000) 0.000 3.357 ( -0.085 -0.147 0.000) 0.170 3.357 ( 0.085 0.147 0.000) 0.170 3.521 ( -1.109 -1.921 0.000) 2.218 3.521 ( 1.109 1.921 0.000) 2.218 3.662 ( -0.000 -0.000 0.000) 0.000 3.720 ( -0.000 -0.000 0.000) 0.000 3.723 ( -1.554 -2.692 0.000) 3.108 3.723 ( 1.554 2.692 0.000) 3.108 3.802 ( -0.000 -0.000 0.000) 0.000 3.894 ( -0.000 -0.000 0.000) 0.000 4.177 ( -0.574 -0.994 0.000) 1.148 4.177 ( 0.574 0.994 0.000) 1.148 4.420 ( -1.027 -1.780 0.000) 2.055 4.420 ( 1.027 1.780 0.000) 2.055 4.550 ( -0.000 -0.000 0.000) 0.000 4.631 ( -2.388 -4.135 0.000) 4.775 4.631 ( 2.388 4.135 0.000) 4.775 4.775 ( -0.581 -1.006 0.000) 1.162 4.775 ( 0.581 1.006 0.000) 1.162 4.830 ( -0.000 -0.000 0.000) 0.000 5.005 ( -1.947 -3.372 0.000) 3.894 5.005 ( 1.947 3.372 0.000) 3.894 5.088 ( -0.000 -0.000 0.000) 0.000 5.149 ( -0.908 -1.572 0.000) 1.815 5.149 ( 0.908 1.572 0.000) 1.815 5.240 ( -0.000 -0.000 0.000) 0.000 5.393 ( -0.000 -0.000 0.000) 0.000 5.678 ( -0.095 -0.165 0.000) 0.190 5.678 ( 0.095 0.165 0.000) 0.190 5.708 ( 0.000 0.000 0.000) 0.000 6.530 ( -0.000 -0.000 0.000) 0.000 6.607 ( -0.131 -0.227 0.000) 0.263 6.607 ( 0.131 0.227 0.000) 0.263 6.690 ( -0.084 -0.146 0.000) 0.169 6.690 ( 0.084 0.146 0.000) 0.169 7.388 ( -0.000 -0.000 0.000) 0.000 7.830 ( -0.845 -1.464 0.000) 1.691 7.830 ( 0.845 1.464 0.000) 1.691 ======================= Grid point 43 (8/28) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 0.000 0.000 17.697) 17.697 0.343 ( -0.000 0.000 17.697) 17.697 0.616 ( -0.000 -0.000 30.896) 30.896 1.405 ( 0.000 -0.000 -0.704) 0.704 1.476 ( 0.000 -0.000 -1.047) 1.047 1.476 ( -0.000 0.000 -1.047) 1.047 1.736 ( -0.000 0.000 -0.923) 0.923 1.736 ( 0.000 -0.000 -0.923) 0.923 1.746 ( -0.000 0.000 -8.318) 8.318 1.746 ( 0.000 0.000 -8.318) 8.318 2.005 ( 0.000 -0.000 2.088) 2.088 2.214 ( 0.000 -0.000 -6.170) 6.170 2.214 ( 0.000 -0.000 -6.170) 6.170 2.268 ( -0.000 0.000 -0.149) 0.149 2.268 ( 0.000 0.000 -0.149) 0.149 2.488 ( -0.000 0.000 2.199) 2.199 2.652 ( 0.000 -0.000 -1.255) 1.255 2.652 ( 0.000 0.000 -1.255) 1.255 2.672 ( 0.000 0.000 0.011) 0.011 2.734 ( -0.000 -0.000 -0.305) 0.305 2.842 ( -0.000 0.000 -4.288) 4.288 2.842 ( 0.000 -0.000 -4.288) 4.288 2.853 ( 0.000 -0.000 -1.421) 1.421 2.853 ( 0.000 0.000 -1.421) 1.421 2.982 ( 0.000 0.000 -0.188) 0.188 3.073 ( 0.000 -0.000 -8.016) 8.016 3.103 ( 0.000 0.000 -1.575) 1.575 3.146 ( 0.000 0.000 -7.138) 7.138 3.328 ( 0.000 -0.000 -4.132) 4.132 3.337 ( 0.000 0.000 -5.933) 5.933 3.337 ( 0.000 0.000 -5.933) 5.933 3.525 ( -0.000 0.000 5.019) 5.019 3.525 ( 0.000 0.000 5.019) 5.019 3.770 ( 0.000 0.000 -2.668) 2.668 3.770 ( 0.000 -0.000 -2.668) 2.668 3.872 ( 0.000 0.000 13.670) 13.670 4.219 ( 0.000 0.000 8.445) 8.445 4.219 ( 0.000 0.000 8.445) 8.445 4.227 ( 0.000 0.000 -12.429) 12.429 4.249 ( 0.000 -0.000 2.246) 2.246 4.249 ( 0.000 -0.000 2.246) 2.246 4.398 ( 0.000 0.000 -2.083) 2.083 4.480 ( 0.000 0.000 3.679) 3.679 4.480 ( -0.000 -0.000 3.679) 3.679 4.677 ( 0.000 0.000 -0.507) 0.507 4.677 ( 0.000 0.000 -0.507) 0.507 4.982 ( 0.000 -0.000 1.571) 1.571 4.982 ( 0.000 0.000 1.571) 1.571 5.012 ( 0.000 0.000 1.301) 1.301 5.012 ( -0.000 -0.000 1.301) 1.301 5.146 ( 0.000 -0.000 13.075) 13.075 5.319 ( 0.000 -0.000 0.411) 0.411 5.381 ( 0.000 0.000 -0.319) 0.319 5.395 ( 0.000 -0.000 -2.775) 2.775 5.395 ( 0.000 -0.000 -2.775) 2.775 5.398 ( -0.000 0.000 -0.842) 0.842 5.398 ( 0.000 0.000 -0.842) 0.842 6.044 ( -0.000 0.000 -3.956) 3.956 6.605 ( 0.000 -0.000 0.842) 0.842 6.605 ( 0.000 0.000 0.842) 0.842 6.605 ( -0.000 0.000 3.515) 3.515 6.766 ( 0.000 0.000 -1.017) 1.017 6.766 ( -0.000 0.000 -1.017) 1.017 7.346 ( -0.000 0.000 -5.589) 5.589 7.736 ( -0.000 -0.000 1.780) 1.780 7.744 ( 0.000 -0.000 0.645) 0.645 ======================= Grid point 44 (9/28) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 10.336 5.967 12.273) 17.119 0.526 ( 12.197 7.042 11.827) 18.391 0.928 ( 22.118 12.770 16.502) 30.407 1.361 ( -3.093 -1.786 -1.709) 3.959 1.469 ( -1.273 -0.735 -0.213) 1.485 1.527 ( 3.682 2.126 0.036) 4.252 1.610 ( -6.341 -3.661 -3.750) 8.226 1.689 ( -0.640 -0.369 -4.929) 4.984 1.825 ( 2.781 1.606 -4.315) 5.379 1.895 ( 7.328 4.231 -3.648) 9.214 1.987 ( 0.883 0.510 -1.611) 1.907 2.149 ( -4.595 -2.653 -4.807) 7.159 2.199 ( -0.631 -0.364 -3.384) 3.461 2.234 ( -2.564 -1.480 -7.546) 8.106 2.318 ( 3.772 2.178 -3.110) 5.352 2.515 ( 1.573 0.908 2.638) 3.203 2.568 ( -4.898 -2.828 -0.292) 5.663 2.630 ( -0.801 -0.462 -1.016) 1.374 2.708 ( 0.945 0.546 0.636) 1.264 2.753 ( 0.125 0.072 -2.164) 2.169 2.788 ( -0.780 -0.450 1.667) 1.895 2.791 ( -2.852 -1.646 -2.886) 4.378 2.925 ( 2.693 1.555 -0.299) 3.123 2.932 ( 4.370 2.523 -0.833) 5.114 3.018 ( 3.972 2.293 -0.755) 4.649 3.027 ( -2.389 -1.379 -6.975) 7.500 3.133 ( -0.798 -0.461 -7.058) 7.118 3.216 ( 7.382 4.262 -2.387) 8.852 3.302 ( 0.354 0.205 -4.636) 4.654 3.343 ( 0.517 0.299 -5.107) 5.142 3.432 ( 3.255 1.879 -1.568) 4.072 3.543 ( 1.500 0.866 2.431) 2.985 3.567 ( 2.846 1.643 2.902) 4.384 3.731 ( -4.245 -2.451 3.127) 5.814 3.748 ( -1.647 -0.951 -2.294) 2.980 3.838 ( -1.073 -0.619 6.830) 6.941 4.116 ( -5.392 -3.113 -4.759) 7.837 4.130 ( -5.489 -3.169 6.352) 8.973 4.216 ( -4.052 -2.340 0.265) 4.687 4.270 ( 0.053 0.031 3.684) 3.684 4.316 ( 1.810 1.045 3.564) 4.131 4.375 ( -0.045 -0.026 -5.938) 5.938 4.471 ( -0.629 -0.363 2.455) 2.560 4.516 ( 3.038 1.754 0.884) 3.617 4.720 ( 3.243 1.872 -0.022) 3.745 4.723 ( 2.903 1.676 0.249) 3.362 4.955 ( -1.115 -0.644 4.561) 4.739 4.965 ( -1.250 -0.721 1.166) 1.855 5.010 ( -0.641 -0.370 3.196) 3.280 5.026 ( 0.530 0.306 1.036) 1.203 5.147 ( 0.018 0.010 10.490) 10.490 5.208 ( -8.243 -4.759 -0.390) 9.526 5.252 ( -5.428 -3.134 -0.170) 6.270 5.325 ( -0.178 -0.103 0.410) 0.459 5.379 ( -0.259 -0.149 -0.859) 0.910 5.516 ( 5.111 2.951 -0.903) 5.971 5.534 ( 5.148 2.972 -1.511) 6.134 5.938 ( -6.310 -3.643 3.560) 8.109 6.558 ( -1.796 -1.037 1.923) 2.828 6.613 ( 0.639 0.369 0.754) 1.056 6.622 ( -3.016 -1.741 2.482) 4.277 6.654 ( 0.815 0.470 2.056) 2.261 6.749 ( -1.449 -0.836 -0.769) 1.841 7.431 ( 0.049 0.028 -10.444) 10.444 7.754 ( 0.841 0.486 0.593) 1.138 7.778 ( 3.304 1.907 0.115) 3.817 ======================= Grid point 45 (10/28) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 11.416 6.591 7.419) 15.127 0.803 ( 11.596 6.695 6.721) 14.982 1.262 ( -3.383 -1.953 -1.672) 4.249 1.349 ( -8.876 -5.124 0.896) 10.288 1.394 ( 13.710 7.915 3.695) 16.256 1.535 ( -0.509 -0.294 -3.220) 3.274 1.605 ( 2.162 1.248 -3.572) 4.358 1.715 ( 3.745 2.162 -3.852) 5.791 1.868 ( 1.194 0.690 -1.984) 2.416 1.969 ( 0.029 0.017 -1.548) 1.548 2.051 ( -3.754 -2.168 -6.087) 7.473 2.104 ( 8.495 4.905 -5.271) 11.136 2.181 ( -1.657 -0.956 -14.078) 14.207 2.204 ( 0.955 0.551 0.765) 1.342 2.407 ( 2.003 1.156 -6.456) 6.858 2.499 ( 0.212 0.122 -1.393) 1.414 2.537 ( 0.492 0.284 2.520) 2.583 2.600 ( -1.813 -1.047 1.472) 2.559 2.659 ( -5.912 -3.414 -0.903) 6.886 2.718 ( 0.965 0.557 -0.137) 1.123 2.787 ( 0.443 0.256 0.149) 0.533 2.850 ( 4.532 2.616 4.641) 6.994 2.923 ( -3.146 -1.816 -0.258) 3.642 2.988 ( 1.145 0.661 3.434) 3.680 2.997 ( 0.280 0.162 -1.110) 1.156 3.127 ( 0.967 0.558 -5.336) 5.451 3.138 ( 4.437 2.561 -0.249) 5.129 3.340 ( 2.434 1.405 -3.574) 4.546 3.350 ( 1.942 1.121 -1.997) 3.002 3.385 ( 3.920 2.263 -4.448) 6.347 3.436 ( -3.883 -2.242 -0.131) 4.485 3.546 ( -0.686 -0.396 3.234) 3.329 3.561 ( -0.681 -0.393 -0.472) 0.917 3.724 ( -0.520 -0.300 0.237) 0.645 3.737 ( 1.524 0.880 -1.647) 2.410 3.781 ( -0.955 -0.552 1.380) 1.766 4.014 ( -4.335 -2.503 5.660) 7.556 4.027 ( -3.636 -2.099 -3.247) 5.308 4.094 ( -3.928 -2.268 0.966) 4.637 4.257 ( -0.714 -0.412 2.225) 2.373 4.325 ( -0.337 -0.194 2.134) 2.169 4.385 ( 0.241 0.139 -3.326) 3.338 4.462 ( 0.030 0.017 1.396) 1.397 4.593 ( 3.405 1.966 -0.629) 3.982 4.762 ( -1.575 -0.909 -1.698) 2.488 4.769 ( 1.031 0.595 -0.249) 1.216 4.926 ( -1.235 -0.713 2.907) 3.238 4.944 ( -0.266 -0.154 4.197) 4.209 4.984 ( -1.493 -0.862 4.373) 4.700 5.005 ( -1.895 -1.094 -0.428) 2.229 5.101 ( -0.598 -0.345 0.695) 0.979 5.137 ( -0.554 -0.320 4.785) 4.827 5.189 ( -0.703 -0.406 4.334) 4.410 5.300 ( -1.811 -1.046 0.761) 2.225 5.388 ( 0.811 0.469 -0.234) 0.966 5.625 ( 2.917 1.684 -1.292) 3.608 5.625 ( 4.458 2.574 -0.045) 5.148 5.814 ( -4.867 -2.810 3.863) 6.820 6.532 ( -0.552 -0.319 1.519) 1.648 6.595 ( -0.346 -0.200 -0.478) 0.624 6.630 ( 0.859 0.496 0.591) 1.154 6.673 ( 0.587 0.339 0.462) 0.820 6.709 ( -1.902 -1.098 -0.201) 2.205 7.383 ( -2.680 -1.547 -7.041) 7.691 7.777 ( 1.067 0.616 0.488) 1.325 7.840 ( 1.880 1.085 -0.546) 2.238 ======================= Grid point 46 (11/28) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -0.000 -0.000 6.054) 6.054 0.970 ( -0.000 -0.000 5.718) 5.718 1.182 ( 0.000 0.000 -2.607) 2.607 1.199 ( 0.000 0.000 0.821) 0.821 1.534 ( 0.000 0.000 -2.715) 2.715 1.547 ( -0.000 -0.000 2.848) 2.848 1.616 ( 0.000 0.000 -9.185) 9.185 1.791 ( 0.000 0.000 -4.506) 4.506 1.882 ( 0.000 0.000 0.296) 0.296 1.961 ( 0.000 0.000 -3.052) 3.052 2.003 ( 0.000 0.000 -8.623) 8.623 2.164 ( 0.000 0.000 -15.353) 15.353 2.201 ( 0.000 0.000 -0.263) 0.263 2.300 ( 0.000 0.000 -10.744) 10.744 2.369 ( -0.000 -0.000 4.646) 4.646 2.543 ( -0.000 -0.000 -5.190) 5.190 2.543 ( 0.000 0.000 2.307) 2.307 2.558 ( 0.000 0.000 1.149) 1.149 2.575 ( 0.000 0.000 2.823) 2.823 2.732 ( 0.000 0.000 -0.590) 0.590 2.779 ( 0.000 0.000 0.757) 0.757 2.880 ( 0.000 0.000 3.889) 3.889 2.921 ( 0.000 0.000 4.738) 4.738 2.994 ( 0.000 0.000 5.811) 5.811 3.004 ( 0.000 0.000 -0.403) 0.403 3.180 ( -0.000 -0.000 0.506) 0.506 3.207 ( -0.000 -0.000 1.446) 1.446 3.235 ( 0.000 0.000 -2.368) 2.368 3.368 ( 0.000 0.000 -3.282) 3.282 3.437 ( 0.000 0.000 -8.068) 8.068 3.437 ( 0.000 0.000 -4.845) 4.845 3.543 ( 0.000 0.000 1.324) 1.324 3.604 ( 0.000 0.000 6.516) 6.516 3.616 ( -0.000 -0.000 -4.675) 4.675 3.775 ( 0.000 0.000 -1.985) 1.985 3.834 ( 0.000 0.000 -0.108) 0.108 3.948 ( 0.000 0.000 -2.056) 2.056 3.957 ( 0.000 0.000 6.445) 6.445 4.069 ( 0.000 0.000 -0.075) 0.075 4.251 ( 0.000 0.000 0.337) 0.337 4.319 ( 0.000 0.000 2.032) 2.032 4.386 ( 0.000 0.000 -2.084) 2.084 4.469 ( 0.000 0.000 1.024) 1.024 4.639 ( 0.000 0.000 0.114) 0.114 4.700 ( 0.000 0.000 -2.414) 2.414 4.776 ( 0.000 0.000 -2.586) 2.586 4.932 ( 0.000 0.000 7.407) 7.407 4.940 ( 0.000 0.000 3.420) 3.420 4.961 ( 0.000 0.000 5.231) 5.231 4.982 ( 0.000 0.000 -2.995) 2.995 5.106 ( 0.000 0.000 -1.280) 1.280 5.136 ( 0.000 0.000 4.665) 4.665 5.183 ( 0.000 0.000 4.547) 4.547 5.272 ( 0.000 0.000 1.790) 1.790 5.399 ( 0.000 0.000 -0.073) 0.073 5.658 ( 0.000 0.000 -1.225) 1.225 5.713 ( 0.000 0.000 -0.006) 0.006 5.721 ( -0.000 -0.000 4.127) 4.127 6.528 ( 0.000 0.000 1.503) 1.503 6.590 ( 0.000 0.000 -0.808) 0.808 6.645 ( 0.000 0.000 0.479) 0.479 6.680 ( 0.000 0.000 -0.678) 0.678 6.681 ( 0.000 0.000 0.160) 0.160 7.349 ( 0.000 0.000 -6.179) 6.179 7.791 ( 0.000 0.000 0.430) 0.430 7.860 ( 0.000 0.000 -0.390) 0.390 ======================= Grid point 51 (12/28) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 8.082 13.999 7.839) 17.965 0.722 ( 6.918 11.982 7.077) 15.541 1.249 ( 8.760 15.172 7.226) 18.951 1.300 ( -2.484 -4.302 -1.588) 5.215 1.480 ( 0.310 0.537 -2.537) 2.611 1.519 ( -1.612 -2.792 -0.548) 3.270 1.594 ( 0.321 0.556 -1.776) 1.889 1.640 ( 0.823 1.426 -2.175) 2.728 1.857 ( -0.156 -0.270 -3.586) 3.599 1.998 ( 0.370 0.642 -6.948) 6.988 2.036 ( 4.577 7.927 -4.086) 10.024 2.092 ( -1.568 -2.716 -4.103) 5.165 2.171 ( 0.815 1.411 -6.086) 6.300 2.283 ( 0.674 1.167 -7.347) 7.470 2.314 ( 0.405 0.702 -2.316) 2.454 2.470 ( -2.554 -4.424 -1.864) 5.438 2.578 ( 1.556 2.695 1.043) 3.282 2.607 ( -1.002 -1.735 1.177) 2.324 2.680 ( -2.204 -3.817 0.050) 4.408 2.733 ( -1.316 -2.280 -0.263) 2.645 2.776 ( 0.575 0.996 -0.794) 1.398 2.830 ( 1.519 2.630 3.915) 4.955 2.883 ( 0.391 0.677 1.809) 1.971 2.985 ( -1.516 -2.625 -4.949) 5.804 3.019 ( 1.395 2.416 1.096) 2.997 3.120 ( 2.263 3.920 -3.411) 5.668 3.150 ( 2.852 4.940 -3.958) 6.943 3.291 ( 1.043 1.806 -1.247) 2.430 3.358 ( 0.651 1.128 -4.480) 4.665 3.358 ( 3.170 5.491 -3.772) 7.377 3.468 ( 0.286 0.495 0.285) 0.638 3.541 ( -0.882 -1.528 3.324) 3.763 3.586 ( -0.410 -0.711 -0.085) 0.825 3.700 ( 0.477 0.825 0.855) 1.280 3.717 ( -0.652 -1.129 0.204) 1.319 3.837 ( -0.187 -0.323 3.308) 3.329 3.915 ( -5.119 -8.866 1.225) 10.311 4.081 ( -3.878 -6.716 -2.531) 8.158 4.239 ( -0.327 -0.566 1.307) 1.461 4.245 ( -1.926 -3.336 2.439) 4.560 4.278 ( 0.477 0.827 3.873) 3.989 4.379 ( 0.534 0.925 -3.974) 4.115 4.501 ( 0.940 1.627 1.400) 2.343 4.542 ( 1.133 1.963 -0.782) 2.397 4.757 ( 0.564 0.977 0.066) 1.130 4.769 ( 1.194 2.069 -0.263) 2.403 4.932 ( -1.527 -2.645 3.655) 4.764 4.946 ( -0.186 -0.322 4.108) 4.125 5.005 ( -0.094 -0.162 1.275) 1.289 5.008 ( -1.670 -2.893 1.197) 3.548 5.123 ( -0.890 -1.542 1.818) 2.545 5.138 ( -0.967 -1.676 3.725) 4.198 5.185 ( -1.190 -2.062 4.372) 4.978 5.319 ( -1.390 -2.407 -0.206) 2.787 5.368 ( 0.934 1.617 0.550) 1.947 5.594 ( 2.226 3.856 -1.344) 4.651 5.612 ( 2.513 4.352 -0.360) 5.038 5.845 ( -2.960 -5.127 4.022) 7.158 6.541 ( -0.312 -0.540 1.859) 1.960 6.584 ( -0.270 -0.468 -0.277) 0.608 6.650 ( 0.825 1.429 0.033) 1.650 6.652 ( -0.183 -0.317 1.436) 1.482 6.722 ( -1.033 -1.789 -0.312) 2.089 7.399 ( -1.702 -2.949 -7.640) 8.364 7.773 ( 0.810 1.402 0.482) 1.689 7.825 ( 1.252 2.169 -0.522) 2.559 ======================= Grid point 52 (13/28) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 3.637 8.571 3.932) 10.106 0.969 ( 7.516 11.196 4.925) 14.356 1.183 ( -6.270 -4.888 0.108) 7.951 1.333 ( -7.009 2.545 0.900) 7.511 1.459 ( 4.458 -1.960 1.320) 5.046 1.528 ( 1.097 -2.248 -6.537) 6.999 1.647 ( -0.825 4.767 -3.640) 6.054 1.738 ( 6.931 1.512 -3.045) 7.720 1.839 ( 0.208 -3.200 -1.866) 3.710 2.008 ( -0.483 2.138 -7.675) 7.982 2.030 ( -1.562 -0.469 -7.107) 7.292 2.177 ( -0.396 3.321 -8.746) 9.364 2.215 ( 1.414 2.686 -5.565) 6.339 2.268 ( 1.384 5.832 2.127) 6.360 2.369 ( 1.139 -2.653 -6.658) 7.257 2.427 ( 4.567 -5.732 -1.807) 7.548 2.495 ( -5.070 -8.809 1.855) 10.332 2.603 ( -0.846 0.895 0.815) 1.477 2.610 ( -0.495 0.253 1.076) 1.211 2.774 ( 0.952 4.475 1.390) 4.781 2.805 ( 0.290 1.985 1.175) 2.325 2.876 ( 0.519 0.259 2.670) 2.732 2.898 ( 0.519 1.326 4.111) 4.350 2.968 ( 2.236 0.944 0.730) 2.535 3.026 ( -1.576 -1.487 1.626) 2.709 3.167 ( 2.183 2.978 -4.011) 5.451 3.243 ( -1.603 5.971 0.868) 6.243 3.299 ( -4.183 -4.061 -0.734) 5.876 3.365 ( 0.722 -0.897 -1.467) 1.865 3.384 ( 0.533 -2.014 -2.766) 3.463 3.459 ( 2.624 4.167 -2.840) 5.685 3.530 ( -2.683 -0.940 -1.769) 3.349 3.599 ( 0.110 4.013 2.848) 4.922 3.687 ( -2.113 -1.372 -2.060) 3.254 3.733 ( 4.758 -2.130 -0.661) 5.255 3.817 ( -0.353 -1.224 0.061) 1.275 3.854 ( 2.265 -4.095 4.266) 6.333 3.961 ( -2.492 -3.940 0.166) 4.665 4.139 ( -4.528 0.898 -1.158) 4.759 4.206 ( 0.527 -4.651 -1.272) 4.851 4.357 ( 1.635 4.605 2.402) 5.445 4.399 ( -0.189 1.402 -1.313) 1.930 4.504 ( -2.351 3.382 0.746) 4.186 4.603 ( 3.998 -0.298 -0.281) 4.018 4.719 ( -3.513 -3.315 -1.304) 5.003 4.777 ( -0.400 -0.418 -3.646) 3.692 4.902 ( 1.416 -1.436 7.896) 8.150 4.926 ( -0.325 -2.574 6.642) 7.131 4.963 ( -1.163 0.605 2.071) 2.452 5.006 ( -0.166 0.306 -2.481) 2.505 5.103 ( -0.589 -0.122 0.971) 1.142 5.143 ( 1.052 1.082 1.722) 2.290 5.169 ( 0.054 -1.140 4.859) 4.991 5.276 ( -1.076 -1.212 1.222) 2.030 5.397 ( 0.644 0.720 0.666) 1.173 5.657 ( 1.219 1.946 -1.146) 2.566 5.682 ( 2.485 2.342 1.252) 3.637 5.754 ( -3.088 -3.049 2.935) 5.239 6.539 ( -0.413 1.131 1.794) 2.160 6.590 ( 0.578 0.128 -1.041) 1.198 6.630 ( -0.419 -1.657 0.513) 1.784 6.677 ( 0.677 0.605 -0.504) 1.038 6.692 ( -0.920 -0.526 0.004) 1.059 7.348 ( -0.910 -1.697 -6.212) 6.504 7.799 ( 0.194 1.567 0.351) 1.617 7.850 ( 0.740 -0.261 -0.305) 0.842 ======================= Grid point 58 (14/28) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -2.537 -4.394 1.114) 5.195 1.045 ( 2.537 4.394 1.114) 5.195 1.175 ( 0.000 0.000 3.372) 3.372 1.373 ( -0.229 -0.396 3.656) 3.684 1.373 ( 0.229 0.396 3.656) 3.684 1.521 ( -0.000 -0.000 -12.478) 12.478 1.748 ( -2.386 -4.133 -0.350) 4.785 1.748 ( 2.386 4.133 -0.350) 4.785 1.761 ( -0.000 -0.000 -9.170) 9.170 2.024 ( -0.285 -0.494 -8.970) 8.988 2.024 ( 0.285 0.494 -8.970) 8.988 2.248 ( -0.793 -1.374 -6.019) 6.225 2.248 ( 0.793 1.374 -6.019) 6.225 2.331 ( 0.000 0.000 11.169) 11.169 2.351 ( 0.000 0.000 -10.920) 10.920 2.358 ( -0.727 -1.259 -0.849) 1.684 2.358 ( 0.727 1.259 -0.849) 1.684 2.589 ( -0.000 -0.000 -0.034) 0.034 2.617 ( -0.000 -0.000 2.078) 2.078 2.832 ( -0.573 -0.993 2.227) 2.504 2.832 ( 0.573 0.993 2.227) 2.504 2.915 ( -1.961 -3.397 2.685) 4.754 2.915 ( 1.961 3.397 2.685) 4.754 2.946 ( -0.000 -0.000 -0.742) 0.742 3.035 ( -0.000 -0.000 5.733) 5.733 3.207 ( -1.038 -1.797 -3.706) 4.248 3.207 ( 1.038 1.797 -3.706) 4.248 3.339 ( -0.332 -0.575 -1.007) 1.207 3.339 ( 0.332 0.575 -1.007) 1.207 3.342 ( 0.000 0.000 -0.093) 0.093 3.543 ( -0.862 -1.492 1.336) 2.180 3.543 ( 0.862 1.492 1.336) 2.180 3.639 ( 0.000 0.000 -1.765) 1.765 3.642 ( -0.000 -0.000 -5.122) 5.122 3.720 ( -1.855 -3.212 0.467) 3.739 3.720 ( 1.855 3.212 0.467) 3.739 3.847 ( -0.000 -0.000 3.898) 3.898 3.952 ( -0.000 -0.000 3.529) 3.529 4.142 ( -0.450 -0.779 -3.985) 4.085 4.142 ( 0.450 0.779 -3.985) 4.085 4.417 ( -0.215 -0.372 0.468) 0.635 4.417 ( 0.215 0.372 0.468) 0.635 4.557 ( -0.000 -0.000 0.698) 0.698 4.631 ( -2.293 -3.972 -0.211) 4.591 4.631 ( 2.293 3.972 -0.211) 4.591 4.763 ( -0.000 -0.000 -6.069) 6.069 4.893 ( -0.404 -0.699 10.183) 10.215 4.893 ( 0.404 0.699 10.183) 10.215 4.989 ( -0.844 -1.462 -1.531) 2.279 4.989 ( 0.844 1.462 -1.531) 2.279 5.106 ( -0.000 -0.000 1.941) 1.941 5.156 ( -0.109 -0.189 1.296) 1.315 5.156 ( 0.109 0.189 1.296) 1.315 5.263 ( -0.000 -0.000 1.846) 1.846 5.406 ( -0.000 -0.000 1.330) 1.330 5.691 ( -0.000 -0.000 -1.902) 1.902 5.707 ( -0.507 -0.877 2.725) 2.907 5.707 ( 0.507 0.877 2.725) 2.907 6.565 ( -0.000 -0.000 3.693) 3.693 6.594 ( -0.127 -0.220 -1.364) 1.387 6.594 ( 0.127 0.220 -1.364) 1.387 6.686 ( -0.092 -0.159 -0.287) 0.341 6.686 ( 0.092 0.159 -0.287) 0.341 7.330 ( -0.000 -0.000 -5.912) 5.912 7.831 ( -0.760 -1.317 0.061) 1.522 7.831 ( 0.760 1.317 0.061) 1.522 ======================= Grid point 86 (15/28) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -0.000 0.000 15.111) 15.111 0.651 ( 0.000 0.000 15.111) 15.111 1.100 ( 0.000 -0.000 19.342) 19.342 1.391 ( -0.000 0.000 -0.774) 0.774 1.403 ( -0.000 -0.000 -7.684) 7.684 1.403 ( -0.000 0.000 -7.684) 7.684 1.566 ( 0.000 -0.000 -9.175) 9.175 1.566 ( 0.000 -0.000 -9.175) 9.175 1.677 ( -0.000 0.000 -6.520) 6.520 1.677 ( 0.000 -0.000 -6.520) 6.520 2.104 ( 0.000 -0.000 9.564) 9.564 2.108 ( 0.000 -0.000 -2.214) 2.214 2.108 ( 0.000 0.000 -2.214) 2.214 2.261 ( 0.000 -0.000 -0.804) 0.804 2.261 ( -0.000 0.000 -0.804) 0.804 2.543 ( -0.000 0.000 3.434) 3.434 2.646 ( 0.000 -0.000 0.466) 0.466 2.646 ( 0.000 0.000 0.466) 0.466 2.669 ( 0.000 -0.000 -0.423) 0.423 2.700 ( 0.000 0.000 -4.165) 4.165 2.752 ( 0.000 0.000 -4.703) 4.703 2.752 ( 0.000 0.000 -4.703) 4.703 2.861 ( 0.000 0.000 2.367) 2.367 2.861 ( 0.000 0.000 2.367) 2.367 2.919 ( 0.000 0.000 -6.610) 6.610 2.979 ( 0.000 -0.000 0.037) 0.037 3.009 ( 0.000 -0.000 -6.049) 6.049 3.064 ( 0.000 -0.000 -2.497) 2.497 3.206 ( 0.000 -0.000 -7.617) 7.617 3.206 ( -0.000 0.000 -7.617) 7.617 3.293 ( 0.000 -0.000 -0.285) 0.285 3.601 ( 0.000 0.000 2.794) 2.794 3.601 ( 0.000 -0.000 2.794) 2.794 3.718 ( 0.000 -0.000 -2.784) 2.784 3.718 ( 0.000 0.000 -2.784) 2.784 3.894 ( 0.000 -0.000 -20.522) 20.522 4.118 ( 0.000 0.000 11.934) 11.934 4.317 ( -0.000 0.000 4.785) 4.785 4.317 ( 0.000 0.000 4.785) 4.785 4.374 ( -0.000 -0.000 6.879) 6.879 4.374 ( 0.000 0.000 6.879) 6.879 4.404 ( 0.000 0.000 0.732) 0.732 4.557 ( 0.000 0.000 4.134) 4.134 4.557 ( 0.000 0.000 4.134) 4.134 4.670 ( 0.000 0.000 -0.216) 0.216 4.670 ( -0.000 -0.000 -0.216) 0.216 5.024 ( -0.000 -0.000 2.730) 2.730 5.024 ( 0.000 -0.000 2.730) 2.730 5.038 ( 0.000 -0.000 1.289) 1.289 5.038 ( 0.000 0.000 1.289) 1.289 5.329 ( -0.000 0.000 0.712) 0.712 5.331 ( 0.000 0.000 -3.601) 3.601 5.331 ( 0.000 0.000 -3.601) 3.601 5.371 ( -0.000 0.000 -2.173) 2.173 5.371 ( 0.000 -0.000 -2.173) 2.173 5.373 ( -0.000 0.000 -0.598) 0.598 5.399 ( -0.000 0.000 13.110) 13.110 5.941 ( 0.000 0.000 -6.851) 6.851 6.628 ( 0.000 0.000 1.602) 1.602 6.628 ( -0.000 -0.000 1.602) 1.602 6.703 ( 0.000 0.000 6.912) 6.912 6.739 ( 0.000 0.000 -1.758) 1.758 6.739 ( -0.000 0.000 -1.758) 1.758 7.212 ( 0.000 -0.000 -8.420) 8.420 7.759 ( 0.000 0.000 0.887) 0.887 7.766 ( 0.000 -0.000 1.212) 1.212 ======================= Grid point 87 (16/28) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 6.173 3.564 12.990) 14.817 0.758 ( 7.848 4.531 12.279) 15.260 1.220 ( 8.720 5.035 11.559) 15.330 1.314 ( -2.973 -1.716 -3.432) 4.854 1.412 ( 0.601 0.347 -6.880) 6.915 1.501 ( 3.129 1.806 -3.708) 5.177 1.502 ( -4.880 -2.817 -6.455) 8.569 1.564 ( 2.653 1.532 -5.821) 6.578 1.715 ( 2.511 1.450 -8.754) 9.222 1.764 ( 6.112 3.529 -10.837) 12.932 2.019 ( -5.991 -3.459 -4.359) 8.177 2.048 ( -3.382 -1.953 7.484) 8.441 2.131 ( 2.351 1.357 -0.252) 2.726 2.149 ( -7.765 -4.483 -2.338) 9.265 2.294 ( 2.501 1.444 -0.282) 2.902 2.541 ( -6.213 -3.587 -2.969) 7.764 2.569 ( 1.160 0.670 2.877) 3.173 2.643 ( 0.903 0.521 1.134) 1.540 2.715 ( -2.203 -1.272 -2.801) 3.784 2.732 ( 1.858 1.073 2.215) 3.084 2.756 ( 2.446 1.412 0.449) 2.860 2.809 ( 2.430 1.403 1.074) 3.004 2.900 ( 6.829 3.943 -2.104) 8.161 2.901 ( 0.910 0.525 -2.358) 2.581 2.942 ( 3.192 1.843 -2.591) 4.505 3.007 ( 0.221 0.128 -3.346) 3.355 3.017 ( 3.579 2.067 0.578) 4.173 3.167 ( 6.648 3.838 -2.967) 8.230 3.204 ( 0.750 0.433 -5.908) 5.971 3.216 ( 1.484 0.857 -7.264) 7.463 3.368 ( 4.551 2.627 -3.744) 6.452 3.587 ( -1.217 -0.703 1.831) 2.308 3.616 ( 1.078 0.622 1.946) 2.310 3.705 ( -0.932 -0.538 -2.419) 2.647 3.730 ( 0.538 0.311 -1.460) 1.587 3.876 ( -1.553 -0.897 -17.321) 17.413 4.033 ( -6.381 -3.684 10.229) 12.606 4.256 ( -4.929 -2.846 6.742) 8.823 4.270 ( -6.260 -3.614 4.072) 8.296 4.331 ( -2.046 -1.181 0.780) 2.488 4.358 ( -1.563 -0.902 4.934) 5.254 4.402 ( 0.991 0.572 4.811) 4.946 4.521 ( -2.000 -1.154 2.655) 3.519 4.566 ( 1.238 0.715 2.900) 3.233 4.703 ( 1.527 0.881 -1.980) 2.651 4.711 ( 1.747 1.009 -1.681) 2.626 5.002 ( -2.017 -1.164 1.945) 3.034 5.019 ( -0.583 -0.337 2.581) 2.667 5.048 ( 0.616 0.356 1.493) 1.654 5.054 ( 1.133 0.654 1.529) 2.012 5.204 ( -5.776 -3.335 0.508) 6.689 5.239 ( -3.069 -1.772 0.962) 3.671 5.331 ( -0.562 -0.325 -0.080) 0.654 5.364 ( 0.821 0.474 -0.344) 1.009 5.370 ( -1.494 -0.862 8.816) 8.983 5.492 ( 5.053 2.917 -3.030) 6.574 5.498 ( 6.044 3.490 0.801) 7.025 5.920 ( -1.924 -1.111 -4.497) 5.016 6.597 ( -2.002 -1.156 1.988) 3.049 6.634 ( 0.448 0.258 1.435) 1.525 6.658 ( -4.761 -2.749 0.769) 5.551 6.720 ( 0.610 0.352 5.714) 5.757 6.728 ( -0.937 -0.541 -1.386) 1.758 7.237 ( 0.535 0.309 -10.274) 10.292 7.768 ( 0.740 0.427 0.809) 1.177 7.786 ( 1.757 1.014 0.433) 2.074 ======================= Grid point 88 (17/28) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 8.619 4.976 9.153) 13.522 0.943 ( 8.100 4.677 7.582) 12.040 1.228 ( -3.957 -2.285 -1.734) 4.887 1.334 ( -7.879 -4.549 -2.612) 9.466 1.380 ( 2.542 1.467 -5.826) 6.523 1.452 ( 0.871 0.503 -5.504) 5.595 1.548 ( 3.235 1.868 0.396) 3.756 1.691 ( 6.276 3.623 -0.717) 7.282 1.763 ( 1.594 0.920 -12.279) 12.416 1.892 ( 3.386 1.955 -13.017) 13.592 1.913 ( -3.040 -1.755 -7.354) 8.149 1.983 ( -6.122 -3.534 -2.251) 7.419 2.012 ( 1.387 0.801 3.098) 3.488 2.203 ( 2.352 1.358 -0.147) 2.720 2.318 ( -0.297 -0.171 -2.998) 3.017 2.456 ( -0.885 -0.511 -4.199) 4.322 2.584 ( 0.347 0.200 2.444) 2.477 2.665 ( 0.367 0.212 3.051) 3.080 2.665 ( -1.391 -0.803 2.593) 3.051 2.726 ( -0.404 -0.233 2.703) 2.743 2.788 ( 0.191 0.110 0.328) 0.395 2.917 ( 5.819 3.359 2.614) 7.209 2.919 ( 0.350 0.202 -0.044) 0.406 3.023 ( 1.894 1.093 1.056) 2.428 3.030 ( 3.798 2.193 0.089) 4.387 3.036 ( 5.397 3.116 -0.247) 6.237 3.133 ( 4.488 2.591 -0.960) 5.270 3.234 ( 2.596 1.499 -6.055) 6.756 3.260 ( 3.397 1.961 -7.384) 8.361 3.318 ( 3.067 1.771 -2.014) 4.074 3.415 ( -1.233 -0.712 -1.600) 2.142 3.564 ( -0.111 -0.064 0.852) 0.861 3.604 ( -3.550 -2.050 2.539) 4.822 3.701 ( 1.149 0.664 -2.478) 2.811 3.735 ( 0.111 0.064 -0.176) 0.217 3.811 ( -3.388 -1.956 -2.452) 4.617 3.926 ( -2.061 -1.190 -3.075) 3.888 4.094 ( -6.755 -3.900 -0.951) 7.858 4.137 ( -4.602 -2.657 6.948) 8.747 4.303 ( -3.179 -1.835 2.220) 4.290 4.328 ( 0.472 0.273 0.514) 0.749 4.405 ( -0.557 -0.321 3.581) 3.638 4.493 ( -0.478 -0.276 1.823) 1.904 4.606 ( 2.212 1.277 1.116) 2.787 4.691 ( -2.963 -1.711 -5.180) 6.208 4.711 ( -1.554 -0.897 -4.320) 4.678 4.949 ( -1.455 -0.840 0.515) 1.757 4.999 ( -0.811 -0.468 2.270) 2.456 5.056 ( -0.191 -0.110 0.810) 0.839 5.077 ( 0.747 0.431 2.863) 2.990 5.125 ( -1.382 -0.798 5.036) 5.282 5.226 ( 1.274 0.736 5.614) 5.804 5.311 ( -0.929 -0.537 0.261) 1.105 5.328 ( -2.122 -1.225 7.939) 8.309 5.390 ( 1.158 0.669 0.671) 1.497 5.582 ( 2.934 1.694 -3.299) 4.729 5.629 ( 5.519 3.186 1.154) 6.476 5.859 ( -3.323 -1.918 0.148) 3.840 6.555 ( -1.389 -0.802 0.809) 1.797 6.590 ( -1.560 -0.901 -0.099) 1.805 6.646 ( 0.634 0.366 1.067) 1.294 6.702 ( -1.259 -0.727 -0.523) 1.545 6.718 ( -0.575 -0.332 4.851) 4.896 7.219 ( -1.483 -0.856 -9.914) 10.061 7.789 ( 0.975 0.563 0.697) 1.324 7.829 ( 1.666 0.962 -0.637) 2.027 ======================= Grid point 89 (18/28) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -0.000 -0.000 8.422) 8.422 1.083 ( 0.000 0.000 5.361) 5.361 1.137 ( 0.000 0.000 -1.302) 1.302 1.186 ( 0.000 0.000 -2.170) 2.170 1.395 ( 0.000 0.000 -10.284) 10.284 1.466 ( 0.000 0.000 -4.390) 4.390 1.596 ( 0.000 0.000 1.385) 1.385 1.775 ( 0.000 0.000 -0.130) 0.130 1.786 ( -0.000 -0.000 -18.021) 18.021 1.867 ( 0.000 0.000 -3.978) 3.978 1.908 ( 0.000 0.000 -6.390) 6.390 1.918 ( 0.000 0.000 -2.468) 2.468 2.068 ( 0.000 0.000 -7.844) 7.844 2.177 ( 0.000 0.000 -1.171) 1.171 2.381 ( 0.000 0.000 -2.390) 2.390 2.418 ( -0.000 -0.000 -7.399) 7.399 2.588 ( 0.000 0.000 2.421) 2.421 2.662 ( 0.000 0.000 4.643) 4.643 2.663 ( 0.000 0.000 6.939) 6.939 2.727 ( 0.000 0.000 1.398) 1.398 2.779 ( 0.000 0.000 -0.518) 0.518 2.921 ( 0.000 0.000 1.768) 1.768 3.001 ( 0.000 0.000 3.280) 3.280 3.038 ( 0.000 0.000 3.620) 3.620 3.075 ( 0.000 0.000 2.093) 2.093 3.168 ( 0.000 0.000 -4.111) 4.111 3.221 ( -0.000 -0.000 0.379) 0.379 3.228 ( 0.000 0.000 -2.004) 2.004 3.293 ( -0.000 -0.000 -4.220) 4.220 3.317 ( 0.000 0.000 -1.521) 1.521 3.373 ( 0.000 0.000 1.038) 1.038 3.533 ( 0.000 0.000 -3.081) 3.081 3.577 ( 0.000 0.000 2.160) 2.160 3.712 ( 0.000 0.000 3.939) 3.939 3.727 ( 0.000 0.000 -2.925) 2.925 3.806 ( 0.000 0.000 -3.487) 3.487 3.901 ( 0.000 0.000 -2.788) 2.788 4.019 ( 0.000 0.000 -4.666) 4.666 4.088 ( 0.000 0.000 6.687) 6.687 4.251 ( 0.000 0.000 -0.502) 0.502 4.335 ( 0.000 0.000 0.240) 0.240 4.394 ( 0.000 0.000 2.162) 2.162 4.492 ( 0.000 0.000 1.416) 1.416 4.635 ( 0.000 0.000 -4.143) 4.143 4.652 ( 0.000 0.000 0.851) 0.851 4.670 ( -0.000 -0.000 -5.643) 5.643 4.942 ( 0.000 0.000 -0.867) 0.867 4.990 ( 0.000 0.000 2.539) 2.539 5.048 ( 0.000 0.000 -0.682) 0.682 5.085 ( 0.000 0.000 3.947) 3.947 5.115 ( 0.000 0.000 7.058) 7.058 5.259 ( -0.000 -0.000 6.921) 6.921 5.289 ( 0.000 0.000 6.847) 6.847 5.299 ( 0.000 0.000 0.895) 0.895 5.404 ( 0.000 0.000 0.865) 0.865 5.616 ( 0.000 0.000 -3.365) 3.365 5.715 ( 0.000 0.000 0.622) 0.622 5.798 ( -0.000 -0.000 3.187) 3.187 6.543 ( 0.000 0.000 -0.175) 0.175 6.572 ( 0.000 0.000 -1.060) 1.060 6.657 ( 0.000 0.000 0.772) 0.772 6.683 ( 0.000 0.000 0.068) 0.068 6.709 ( 0.000 0.000 4.486) 4.486 7.198 ( 0.000 0.000 -9.444) 9.444 7.802 ( 0.000 0.000 0.640) 0.640 7.849 ( 0.000 0.000 -0.830) 0.830 ======================= Grid point 94 (19/28) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 5.755 9.969 9.688) 15.045 0.876 ( 4.218 7.305 8.631) 12.069 1.260 ( -1.783 -3.088 -2.611) 4.419 1.318 ( 0.769 1.332 -2.780) 3.177 1.441 ( 1.043 1.807 0.314) 2.110 1.456 ( -1.566 -2.713 -5.885) 6.666 1.532 ( 1.554 2.692 -4.335) 5.335 1.605 ( 2.394 4.147 -1.148) 4.924 1.764 ( 1.729 2.994 -9.740) 10.335 1.867 ( 3.510 6.079 -14.437) 16.053 1.908 ( -3.434 -5.949 -1.549) 7.041 2.004 ( -3.382 -5.858 -4.274) 8.001 2.055 ( 0.354 0.613 0.917) 1.159 2.202 ( 1.742 3.016 0.085) 3.484 2.322 ( 1.456 2.521 0.419) 2.941 2.415 ( -4.100 -7.102 -3.812) 9.043 2.612 ( 1.103 1.911 2.002) 2.979 2.633 ( -1.454 -2.518 0.156) 2.912 2.704 ( 0.664 1.150 3.212) 3.476 2.739 ( -0.697 -1.208 2.002) 2.440 2.783 ( 1.014 1.756 1.543) 2.548 2.879 ( 2.595 4.495 1.599) 5.432 2.911 ( 1.558 2.699 0.734) 3.201 2.948 ( 0.958 1.660 1.608) 2.502 2.988 ( 0.440 0.762 -6.387) 6.448 3.048 ( 2.300 3.985 0.219) 4.606 3.136 ( 5.096 8.827 0.809) 10.225 3.232 ( 1.544 2.675 -6.162) 6.892 3.235 ( 1.108 1.920 -7.204) 7.538 3.292 ( 3.398 5.886 -2.273) 7.167 3.419 ( 0.992 1.718 -3.668) 4.170 3.586 ( -1.734 -3.003 0.381) 3.489 3.594 ( 0.532 0.922 2.035) 2.297 3.717 ( 0.612 1.060 -1.562) 1.984 3.725 ( -0.297 -0.515 0.435) 0.737 3.849 ( -1.013 -1.755 -10.618) 10.809 3.934 ( -2.890 -5.006 6.416) 8.636 4.064 ( -6.114 -10.589 3.087) 12.611 4.241 ( -3.485 -6.036 -0.401) 6.981 4.273 ( -2.216 -3.838 2.661) 5.169 4.356 ( 0.246 0.426 4.209) 4.238 4.397 ( 0.711 1.231 3.590) 3.861 4.535 ( 0.292 0.506 1.879) 1.968 4.560 ( 0.522 0.904 2.107) 2.351 4.706 ( -0.888 -1.539 -5.414) 5.698 4.725 ( -0.018 -0.031 -3.037) 3.037 4.966 ( -1.456 -2.522 0.918) 3.053 4.997 ( -0.877 -1.518 1.524) 2.323 5.061 ( 0.194 0.336 1.590) 1.637 5.063 ( 0.266 0.462 2.668) 2.721 5.174 ( -1.270 -2.199 2.483) 3.552 5.182 ( 0.015 0.027 5.656) 5.656 5.315 ( -0.845 -1.463 -0.243) 1.707 5.338 ( -1.245 -2.157 8.174) 8.545 5.386 ( 1.096 1.899 1.540) 2.680 5.554 ( 2.122 3.675 -3.054) 5.228 5.608 ( 3.424 5.930 0.673) 6.880 5.878 ( -1.785 -3.092 -1.099) 3.735 6.575 ( -0.625 -1.083 1.365) 1.851 6.584 ( -1.482 -2.567 0.328) 2.982 6.656 ( 0.424 0.734 0.643) 1.064 6.703 ( -0.663 -1.148 1.644) 2.111 6.722 ( -0.524 -0.908 3.046) 3.222 7.227 ( -0.840 -1.454 -10.136) 10.274 7.785 ( 0.711 1.232 0.667) 1.571 7.817 ( 1.015 1.759 -0.384) 2.067 ======================= Grid point 95 (20/28) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 4.101 4.511 5.046) 7.914 1.064 ( 5.723 6.617 4.600) 9.885 1.190 ( -4.316 0.003 0.726) 4.377 1.269 ( -4.783 -2.149 -7.079) 8.809 1.379 ( -2.868 1.069 -4.047) 5.074 1.512 ( 4.966 -1.187 0.436) 5.124 1.570 ( -3.095 4.440 -2.841) 6.113 1.703 ( 5.983 -1.244 -2.484) 6.596 1.781 ( -0.597 -2.701 -14.895) 15.150 1.847 ( 0.816 -0.384 -0.285) 0.945 1.894 ( -2.191 -2.886 -4.617) 5.869 1.982 ( 0.317 4.244 -14.862) 15.460 2.083 ( 0.979 4.327 -2.848) 5.272 2.225 ( -4.795 -0.551 -2.051) 5.244 2.319 ( 3.830 0.803 -1.304) 4.125 2.389 ( 2.157 -3.984 -3.163) 5.525 2.562 ( -0.147 -6.058 4.156) 7.348 2.616 ( -1.147 0.589 1.070) 1.676 2.693 ( -0.964 0.964 6.654) 6.792 2.780 ( 0.422 3.455 -0.650) 3.541 2.816 ( -0.334 2.958 0.981) 3.135 2.938 ( 0.493 2.660 2.490) 3.676 2.960 ( 1.047 -0.940 2.823) 3.154 2.984 ( 2.639 1.145 0.920) 3.020 3.061 ( 4.023 0.884 1.602) 4.419 3.113 ( 4.944 1.989 -0.779) 5.386 3.241 ( -1.399 -1.382 -3.961) 4.422 3.249 ( -1.587 3.050 -4.274) 5.485 3.298 ( 1.979 4.181 -2.100) 5.080 3.378 ( 0.780 -0.737 1.583) 1.912 3.399 ( -2.655 5.452 -2.136) 6.430 3.524 ( -2.877 -1.860 1.596) 3.779 3.628 ( 0.293 2.898 0.277) 2.926 3.682 ( -1.979 -3.718 -0.703) 4.270 3.737 ( 1.189 0.192 1.150) 1.665 3.816 ( -1.246 0.908 -0.669) 1.681 3.909 ( 2.057 -0.021 -1.485) 2.537 3.937 ( 0.994 -5.984 -0.766) 6.114 4.099 ( -4.429 -4.167 -1.262) 6.211 4.173 ( -0.131 -9.001 -1.635) 9.149 4.398 ( -0.119 4.602 1.834) 4.956 4.419 ( -0.395 1.716 2.528) 3.081 4.523 ( -2.352 2.735 1.317) 3.841 4.608 ( 3.734 -0.436 0.501) 3.793 4.659 ( -2.221 -1.086 -4.989) 5.567 4.690 ( -2.390 -1.918 -3.235) 4.456 4.934 ( 0.158 -0.753 -1.002) 1.264 4.977 ( 0.162 -1.556 0.238) 1.583 5.053 ( -0.595 -0.190 2.187) 2.274 5.072 ( 0.685 -0.939 3.822) 3.995 5.138 ( -1.674 1.471 5.103) 5.568 5.221 ( 3.168 -0.324 6.534) 7.268 5.288 ( -1.551 -2.718 6.833) 7.515 5.297 ( -0.095 -0.760 1.266) 1.479 5.418 ( 0.134 1.786 1.580) 2.389 5.614 ( 1.219 1.758 -3.493) 4.097 5.707 ( 2.583 3.710 1.610) 4.799 5.811 ( -2.357 -2.764 2.188) 4.240 6.551 ( -0.771 0.312 -0.704) 1.090 6.569 ( 0.227 -0.667 -0.943) 1.177 6.664 ( -0.626 0.811 1.441) 1.768 6.686 ( 0.116 -0.722 1.191) 1.398 6.700 ( -0.329 -1.248 3.251) 3.497 7.197 ( -0.570 -1.181 -9.469) 9.560 7.807 ( 0.217 1.250 0.467) 1.352 7.841 ( 0.690 0.079 -0.612) 0.926 ======================= Grid point 101 (21/28) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -1.308 -2.266 1.956) 3.267 1.076 ( 1.308 2.266 1.956) 3.267 1.246 ( -0.000 -0.000 -12.292) 12.292 1.251 ( 0.000 0.000 4.103) 4.103 1.434 ( -2.067 -3.580 2.076) 4.626 1.434 ( 2.067 3.580 2.076) 4.626 1.657 ( -0.000 -0.000 -3.801) 3.801 1.697 ( -1.777 -3.078 -7.275) 8.096 1.697 ( 1.777 3.078 -7.275) 8.096 1.857 ( -0.520 -0.901 -4.778) 4.890 1.857 ( 0.520 0.901 -4.778) 4.890 2.042 ( -0.000 -0.000 -20.357) 20.357 2.165 ( -2.208 -3.824 -2.569) 5.108 2.165 ( 2.208 3.824 -2.569) 5.108 2.345 ( -0.883 -1.529 -0.675) 1.890 2.345 ( 0.883 1.529 -0.675) 1.890 2.491 ( -0.000 -0.000 5.890) 5.890 2.606 ( -0.000 -0.000 1.165) 1.165 2.705 ( -0.000 -0.000 7.096) 7.096 2.838 ( -0.453 -0.785 -1.057) 1.392 2.838 ( 0.453 0.785 -1.057) 1.392 2.947 ( -0.000 -0.000 0.383) 0.383 2.985 ( -0.907 -1.571 4.181) 4.557 2.985 ( 0.907 1.571 4.181) 4.557 3.125 ( -1.513 -2.621 -4.619) 5.522 3.125 ( 1.513 2.621 -4.619) 5.522 3.141 ( -0.000 -0.000 4.828) 4.828 3.299 ( -0.000 -0.000 -4.110) 4.110 3.348 ( -0.059 -0.102 1.949) 1.953 3.348 ( 0.059 0.102 1.949) 1.953 3.543 ( -1.571 -2.721 -1.005) 3.298 3.543 ( 1.571 2.721 -1.005) 3.298 3.598 ( -0.000 -0.000 0.480) 0.480 3.614 ( -0.000 -0.000 -0.587) 0.587 3.757 ( -1.503 -2.604 2.892) 4.171 3.757 ( 1.503 2.603 2.892) 4.171 3.913 ( -0.000 -0.000 2.411) 2.411 3.981 ( -0.000 -0.000 -0.602) 0.602 4.032 ( -0.846 -1.465 -7.093) 7.292 4.032 ( 0.846 1.465 -7.093) 7.292 4.443 ( -0.060 -0.104 1.882) 1.886 4.443 ( 0.060 0.104 1.882) 1.886 4.572 ( -0.000 -0.000 0.799) 0.799 4.626 ( -1.645 -2.849 -0.163) 3.294 4.626 ( 1.645 2.849 -0.163) 3.294 4.651 ( -0.000 -0.000 -4.953) 4.953 4.941 ( -0.833 -1.443 -2.300) 2.840 4.941 ( 0.833 1.443 -2.300) 2.840 5.054 ( -0.286 -0.495 4.173) 4.212 5.054 ( 0.286 0.495 4.173) 4.212 5.160 ( -0.000 -0.000 3.663) 3.663 5.236 ( -1.026 -1.776 7.506) 7.781 5.236 ( 1.026 1.776 7.506) 7.781 5.289 ( -0.000 -0.000 0.667) 0.667 5.438 ( -0.000 -0.000 1.997) 1.997 5.636 ( -0.000 -0.000 -3.916) 3.916 5.762 ( -1.164 -2.015 2.682) 3.551 5.762 ( 1.164 2.015 2.682) 3.551 6.561 ( -0.242 -0.419 -1.892) 1.953 6.561 ( 0.242 0.419 -1.892) 1.953 6.666 ( 0.000 0.000 6.940) 6.940 6.684 ( -0.208 -0.361 0.112) 0.432 6.684 ( 0.208 0.361 0.112) 0.432 7.184 ( -0.000 -0.000 -9.263) 9.263 7.831 ( -0.520 -0.900 -0.082) 1.043 7.831 ( 0.520 0.900 -0.082) 1.043 ======================= Grid point 129 (22/28) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -0.000 -0.000 13.829) 13.829 0.915 ( 0.000 0.000 13.829) 13.829 1.184 ( 0.000 0.000 -14.528) 14.528 1.184 ( 0.000 0.000 -14.528) 14.528 1.322 ( 0.000 0.000 5.703) 5.703 1.375 ( -0.000 0.000 -1.169) 1.169 1.467 ( -0.000 -0.000 -0.512) 0.512 1.467 ( -0.000 0.000 -0.512) 0.512 1.534 ( 0.000 0.000 -6.734) 6.734 1.534 ( -0.000 0.000 -6.734) 6.734 2.145 ( -0.000 0.000 4.485) 4.485 2.145 ( 0.000 0.000 4.485) 4.485 2.225 ( 0.000 0.000 -3.326) 3.326 2.225 ( 0.000 -0.000 -3.326) 3.326 2.348 ( 0.000 0.000 14.331) 14.331 2.571 ( 0.000 -0.000 -9.352) 9.352 2.606 ( -0.000 0.000 3.105) 3.105 2.651 ( -0.000 0.000 -1.639) 1.639 2.657 ( -0.000 -0.000 0.681) 0.681 2.657 ( 0.000 0.000 0.681) 0.681 2.683 ( 0.000 0.000 -2.465) 2.465 2.683 ( 0.000 -0.000 -2.465) 2.465 2.868 ( 0.000 0.000 1.408) 1.408 2.929 ( 0.000 -0.000 -3.600) 3.600 2.939 ( 0.000 -0.000 5.782) 5.782 2.939 ( 0.000 -0.000 5.782) 5.782 2.988 ( -0.000 0.000 0.975) 0.975 3.018 ( 0.000 -0.000 -2.197) 2.197 3.064 ( 0.000 0.000 -7.357) 7.357 3.064 ( -0.000 -0.000 -7.357) 7.357 3.326 ( 0.000 0.000 4.926) 4.926 3.527 ( 0.000 -0.000 -16.798) 16.798 3.638 ( 0.000 -0.000 1.536) 1.536 3.638 ( -0.000 -0.000 1.536) 1.536 3.671 ( 0.000 0.000 -2.167) 2.167 3.671 ( 0.000 0.000 -2.167) 2.167 4.301 ( -0.000 -0.000 7.442) 7.442 4.392 ( 0.000 0.000 -2.470) 2.470 4.408 ( 0.000 0.000 4.213) 4.213 4.408 ( -0.000 0.000 4.213) 4.213 4.447 ( 0.000 0.000 0.661) 0.661 4.447 ( 0.000 -0.000 0.661) 0.661 4.624 ( 0.000 0.000 2.891) 2.891 4.624 ( 0.000 -0.000 2.891) 2.891 4.661 ( 0.000 0.000 -1.040) 1.040 4.661 ( -0.000 0.000 -1.040) 1.040 5.060 ( -0.000 0.000 1.030) 1.030 5.060 ( 0.000 -0.000 1.030) 1.030 5.065 ( 0.000 -0.000 1.009) 1.009 5.065 ( 0.000 -0.000 1.009) 1.009 5.288 ( 0.000 -0.000 -0.212) 0.212 5.288 ( 0.000 0.000 -0.212) 0.212 5.320 ( 0.000 0.000 -2.863) 2.863 5.320 ( -0.000 -0.000 -2.863) 2.863 5.344 ( -0.000 0.000 0.839) 0.839 5.360 ( 0.000 -0.000 -0.789) 0.789 5.620 ( 0.000 0.000 10.455) 10.455 5.796 ( -0.000 -0.000 -8.575) 8.575 6.663 ( 0.000 0.000 2.062) 2.062 6.663 ( 0.000 -0.000 2.062) 2.062 6.703 ( 0.000 0.000 -2.110) 2.110 6.703 ( 0.000 -0.000 -2.110) 2.110 6.858 ( -0.000 -0.000 9.391) 9.391 7.040 ( -0.000 0.000 -9.782) 9.782 7.774 ( 0.000 -0.000 0.596) 0.596 7.779 ( 0.000 0.000 0.160) 0.160 ======================= Grid point 130 (23/28) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 3.729 2.153 12.624) 13.339 0.981 ( 4.836 2.792 12.013) 13.247 1.199 ( 0.463 0.267 -9.659) 9.674 1.211 ( 2.193 1.266 -13.642) 13.875 1.333 ( 0.239 0.138 2.695) 2.709 1.408 ( 2.797 1.615 -5.669) 6.525 1.438 ( -2.588 -1.494 0.765) 3.084 1.518 ( 5.194 2.999 1.064) 6.091 1.530 ( -0.662 -0.382 -8.482) 8.516 1.582 ( 4.085 2.358 -6.131) 7.735 2.034 ( -7.307 -4.219 3.669) 9.201 2.102 ( -8.029 -4.635 -3.086) 9.771 2.163 ( 0.925 0.534 4.177) 4.312 2.207 ( -1.545 -0.892 1.868) 2.583 2.320 ( -1.535 -0.886 6.019) 6.275 2.455 ( -6.604 -3.813 -6.196) 9.825 2.617 ( 0.590 0.341 2.171) 2.275 2.646 ( 0.815 0.470 -0.815) 1.245 2.692 ( 1.257 0.726 0.993) 1.758 2.741 ( 3.738 2.158 -3.043) 5.281 2.777 ( 6.923 3.997 2.130) 8.273 2.813 ( 7.857 4.536 -1.487) 9.193 2.897 ( 0.625 0.361 2.127) 2.246 2.909 ( -0.200 -0.115 4.284) 4.291 2.917 ( 3.271 1.888 0.594) 3.823 3.006 ( 1.052 0.607 -3.752) 3.944 3.015 ( 3.875 2.237 2.088) 4.937 3.087 ( 1.672 0.965 -5.863) 6.173 3.101 ( 4.273 2.467 -1.444) 5.141 3.126 ( 7.277 4.202 -2.728) 8.835 3.350 ( 2.208 1.275 3.292) 4.164 3.532 ( 0.698 0.403 -15.220) 15.241 3.618 ( -1.576 -0.910 1.768) 2.537 3.658 ( -1.031 -0.595 -2.479) 2.750 3.659 ( 1.629 0.941 1.194) 2.228 3.695 ( 1.891 1.092 -2.308) 3.177 4.196 ( -8.299 -4.791 6.688) 11.686 4.280 ( -8.511 -4.914 -2.398) 10.116 4.369 ( -3.632 -2.097 4.883) 6.437 4.408 ( -1.057 -0.610 5.445) 5.580 4.416 ( -2.915 -1.683 0.391) 3.389 4.464 ( 0.398 0.230 0.543) 0.711 4.576 ( -2.833 -1.636 3.523) 4.807 4.610 ( -0.171 -0.099 2.280) 2.289 4.648 ( -1.698 -0.981 -3.742) 4.225 4.663 ( -0.547 -0.316 -3.138) 3.201 5.029 ( -2.477 -1.430 1.366) 3.170 5.049 ( -0.583 -0.336 1.002) 1.207 5.055 ( -1.107 -0.639 -1.063) 1.663 5.064 ( 0.230 0.133 -0.459) 0.531 5.250 ( -1.160 -0.669 3.942) 4.163 5.293 ( 1.591 0.919 4.471) 4.834 5.311 ( -0.533 -0.308 -2.138) 2.224 5.376 ( 2.117 1.222 1.653) 2.951 5.379 ( 2.514 1.451 -4.008) 4.948 5.427 ( 3.992 2.305 -3.566) 5.828 5.634 ( 1.725 0.996 9.776) 9.977 5.801 ( 0.452 0.261 -7.840) 7.857 6.631 ( -2.461 -1.421 1.593) 3.258 6.655 ( -3.482 -2.010 -0.891) 4.118 6.665 ( 0.122 0.070 1.811) 1.816 6.699 ( -0.354 -0.204 -1.766) 1.813 6.862 ( -0.046 -0.027 9.100) 9.100 7.045 ( -0.091 -0.052 -10.213) 10.214 7.782 ( 0.702 0.405 0.622) 1.022 7.789 ( 0.959 0.553 -0.143) 1.116 ======================= Grid point 131 (24/28) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 5.462 3.154 9.574) 11.465 1.086 ( 4.083 2.357 7.766) 9.085 1.191 ( -0.980 -0.566 -3.036) 3.241 1.261 ( 0.972 0.561 -8.704) 8.776 1.321 ( -0.979 -0.565 1.963) 2.265 1.365 ( -2.671 -1.542 0.856) 3.201 1.475 ( 2.577 1.488 -11.224) 11.612 1.492 ( -2.788 -1.609 -11.802) 12.233 1.664 ( 6.317 3.647 -0.418) 7.306 1.696 ( 5.063 2.923 -3.697) 6.917 1.901 ( -3.970 -2.292 2.486) 5.214 1.949 ( -4.910 -2.835 -2.123) 6.054 2.134 ( -2.024 -1.169 7.111) 7.486 2.207 ( -0.505 -0.292 -0.416) 0.716 2.275 ( -1.448 -0.836 -0.343) 1.707 2.350 ( -2.379 -1.373 -6.384) 6.950 2.628 ( 0.376 0.217 2.244) 2.285 2.664 ( 0.594 0.343 -1.528) 1.675 2.728 ( 1.321 0.763 3.271) 3.609 2.781 ( -0.088 -0.051 -2.046) 2.049 2.846 ( -0.037 -0.021 8.130) 8.130 2.941 ( 3.344 1.931 4.383) 5.842 2.952 ( 5.829 3.365 0.565) 6.754 3.004 ( 5.115 2.953 -2.038) 6.248 3.024 ( 1.285 0.742 -7.319) 7.468 3.037 ( 6.701 3.869 -1.956) 7.981 3.091 ( 2.729 1.576 3.004) 4.354 3.137 ( 2.953 1.705 -3.193) 4.672 3.230 ( 5.489 3.169 2.890) 6.966 3.282 ( 4.574 2.641 -2.290) 5.757 3.409 ( 2.664 1.538 2.962) 4.270 3.560 ( 1.250 0.722 -10.442) 10.542 3.593 ( 0.348 0.201 2.270) 2.305 3.646 ( 0.702 0.405 -3.169) 3.271 3.691 ( 0.564 0.326 0.822) 1.049 3.732 ( 0.703 0.406 -2.442) 2.574 3.984 ( -8.859 -5.115 4.965) 11.370 4.060 ( -9.537 -5.506 -2.896) 11.386 4.256 ( -5.517 -3.185 5.329) 8.305 4.319 ( -5.404 -3.120 -1.089) 6.334 4.372 ( -1.721 -0.994 3.914) 4.390 4.438 ( -2.436 -1.407 -1.520) 3.198 4.532 ( -1.082 -0.625 2.528) 2.820 4.596 ( -2.402 -1.387 -4.458) 5.250 4.619 ( 0.590 0.341 1.015) 1.223 4.651 ( -0.074 -0.042 -2.047) 2.048 4.972 ( -1.974 -1.140 2.041) 3.059 5.021 ( -1.679 -0.969 -2.826) 3.427 5.043 ( 0.132 0.076 2.489) 2.494 5.083 ( 1.097 0.633 -1.441) 1.919 5.245 ( 0.283 0.163 5.352) 5.362 5.303 ( -0.196 -0.113 -1.340) 1.359 5.334 ( 1.666 0.962 5.184) 5.530 5.398 ( -0.522 -0.302 -0.847) 1.039 5.423 ( 1.745 1.008 3.138) 3.729 5.504 ( 2.606 1.504 -4.855) 5.712 5.701 ( 3.664 2.115 6.237) 7.536 5.813 ( 0.452 0.261 -4.792) 4.820 6.570 ( -2.556 -1.476 0.850) 3.072 6.584 ( -2.489 -1.437 -0.571) 2.930 6.668 ( 0.183 0.105 1.202) 1.221 6.688 ( -0.486 -0.281 -0.942) 1.096 6.849 ( -0.907 -0.524 8.712) 8.774 7.028 ( -1.107 -0.639 -10.198) 10.277 7.802 ( 0.968 0.559 0.744) 1.342 7.816 ( 1.210 0.699 -0.744) 1.583 ======================= Grid point 132 (25/28) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.000 0.000 2.227) 2.227 1.160 ( -0.000 -0.000 2.293) 2.293 1.182 ( -0.000 -0.000 3.740) 3.740 1.198 ( 0.000 0.000 6.421) 6.421 1.307 ( 0.000 0.000 2.889) 2.889 1.373 ( 0.000 0.000 -5.113) 5.113 1.437 ( 0.000 0.000 -15.568) 15.568 1.507 ( 0.000 0.000 -13.235) 13.235 1.743 ( 0.000 0.000 -2.313) 2.313 1.757 ( 0.000 0.000 -1.579) 1.579 1.858 ( 0.000 0.000 1.816) 1.816 1.895 ( 0.000 0.000 -1.604) 1.604 2.113 ( 0.000 0.000 6.277) 6.277 2.171 ( 0.000 0.000 0.107) 0.107 2.300 ( 0.000 0.000 -4.307) 4.307 2.308 ( -0.000 -0.000 -4.531) 4.531 2.632 ( 0.000 0.000 2.304) 2.304 2.670 ( 0.000 0.000 -1.627) 1.627 2.745 ( 0.000 0.000 2.043) 2.043 2.766 ( 0.000 0.000 -0.731) 0.731 2.844 ( 0.000 0.000 8.612) 8.612 2.995 ( 0.000 0.000 6.007) 6.007 3.007 ( 0.000 0.000 -7.375) 7.375 3.058 ( 0.000 0.000 -0.255) 0.255 3.078 ( 0.000 0.000 -1.083) 1.083 3.110 ( 0.000 0.000 -1.215) 1.215 3.136 ( 0.000 0.000 -0.963) 0.963 3.203 ( -0.000 -0.000 -2.897) 2.897 3.291 ( 0.000 0.000 1.416) 1.416 3.307 ( 0.000 0.000 -0.233) 0.233 3.474 ( -0.000 -0.000 6.953) 6.953 3.528 ( 0.000 0.000 1.608) 1.608 3.621 ( 0.000 0.000 2.533) 2.533 3.672 ( 0.000 0.000 -2.909) 2.909 3.706 ( 0.000 0.000 -3.836) 3.836 3.707 ( -0.000 -0.000 -5.536) 5.536 3.889 ( 0.000 0.000 1.888) 1.888 3.940 ( 0.000 0.000 -3.408) 3.408 4.186 ( 0.000 0.000 3.685) 3.685 4.232 ( 0.000 0.000 -1.557) 1.557 4.352 ( 0.000 0.000 1.896) 1.896 4.399 ( 0.000 0.000 -2.194) 2.194 4.522 ( 0.000 0.000 1.801) 1.801 4.565 ( 0.000 0.000 -3.041) 3.041 4.626 ( 0.000 0.000 0.943) 0.943 4.653 ( 0.000 0.000 -0.944) 0.944 4.951 ( 0.000 0.000 1.707) 1.707 4.998 ( 0.000 0.000 -3.057) 3.057 5.046 ( 0.000 0.000 3.293) 3.293 5.098 ( 0.000 0.000 -1.683) 1.683 5.249 ( 0.000 0.000 5.218) 5.218 5.301 ( 0.000 0.000 -0.906) 0.906 5.359 ( -0.000 -0.000 3.560) 3.560 5.381 ( 0.000 0.000 1.744) 1.744 5.444 ( 0.000 0.000 3.695) 3.695 5.534 ( 0.000 0.000 -5.196) 5.196 5.755 ( 0.000 0.000 3.577) 3.577 5.814 ( 0.000 0.000 -1.653) 1.653 6.540 ( 0.000 0.000 0.246) 0.246 6.552 ( 0.000 0.000 -0.957) 0.957 6.671 ( 0.000 0.000 0.713) 0.713 6.681 ( 0.000 0.000 -0.327) 0.327 6.836 ( 0.000 0.000 8.584) 8.584 7.013 ( 0.000 0.000 -10.036) 10.036 7.815 ( 0.000 0.000 0.801) 0.801 7.832 ( 0.000 0.000 -0.960) 0.960 ======================= Grid point 137 (26/28) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 1.713 2.967 8.559) 9.220 1.048 ( 3.327 5.763 9.347) 11.474 1.197 ( 0.109 0.189 -4.340) 4.346 1.257 ( 0.215 0.373 -5.176) 5.194 1.335 ( 1.237 2.143 -5.608) 6.130 1.370 ( -1.243 -2.153 -3.150) 4.013 1.509 ( 0.519 0.900 -1.605) 1.912 1.541 ( 2.838 4.916 -7.842) 9.680 1.598 ( 1.759 3.047 -2.896) 4.557 1.624 ( 1.755 3.040 -5.162) 6.242 1.932 ( -2.989 -5.177 2.121) 6.343 1.962 ( -4.023 -6.968 -1.231) 8.140 2.153 ( -1.651 -2.860 6.496) 7.287 2.220 ( 1.424 2.466 0.156) 2.852 2.311 ( 0.153 0.265 -0.926) 0.975 2.334 ( -3.733 -6.466 -4.056) 8.497 2.638 ( -0.494 -0.856 0.626) 1.170 2.640 ( 0.268 0.464 0.773) 0.941 2.740 ( 1.658 2.871 1.964) 3.854 2.791 ( 1.815 3.144 -2.376) 4.339 2.843 ( -0.069 -0.120 6.644) 6.646 2.905 ( 0.632 1.094 0.516) 1.365 2.910 ( 3.086 5.346 1.867) 6.449 2.932 ( 2.468 4.274 -0.392) 4.951 3.002 ( 2.891 5.008 1.263) 5.919 3.017 ( 1.355 2.346 -4.093) 4.908 3.114 ( 2.921 5.060 -1.544) 6.043 3.116 ( 1.212 2.099 -3.585) 4.328 3.199 ( 4.167 7.217 2.565) 8.719 3.249 ( 4.298 7.445 -2.556) 8.968 3.391 ( 1.465 2.538 2.401) 3.789 3.545 ( 0.375 0.649 -11.092) 11.118 3.622 ( 0.698 1.209 0.898) 1.660 3.623 ( -0.360 -0.624 -0.842) 1.108 3.709 ( 0.410 0.710 -1.346) 1.576 3.713 ( 1.658 2.872 -2.144) 3.949 4.047 ( -5.390 -9.337 5.042) 11.902 4.105 ( -6.664 -11.542 -0.580) 13.340 4.277 ( -4.803 -8.319 3.966) 10.393 4.319 ( -4.433 -7.678 0.883) 8.910 4.420 ( -0.189 -0.328 2.315) 2.345 4.442 ( 0.202 0.350 0.476) 0.624 4.564 ( -0.343 -0.595 1.332) 1.499 4.597 ( -0.386 -0.669 -0.402) 0.871 4.618 ( -0.440 -0.762 -0.994) 1.328 4.662 ( -0.190 -0.328 -3.294) 3.316 4.984 ( -1.772 -3.070 1.156) 3.728 5.005 ( -1.584 -2.744 -0.667) 3.238 5.067 ( 0.559 0.969 0.191) 1.135 5.076 ( 0.423 0.733 -0.491) 0.979 5.244 ( -0.329 -0.570 3.839) 3.895 5.284 ( 0.026 0.046 0.991) 0.992 5.326 ( 0.567 0.982 4.135) 4.288 5.405 ( 0.017 0.030 -1.542) 1.542 5.417 ( 1.522 2.636 2.298) 3.814 5.484 ( 1.872 3.242 -4.102) 5.553 5.682 ( 2.188 3.789 6.928) 8.194 5.809 ( 0.323 0.560 -5.783) 5.819 6.591 ( -1.417 -2.454 0.430) 2.866 6.592 ( -1.969 -3.410 0.305) 3.949 6.672 ( 0.217 0.376 1.018) 1.107 6.692 ( -0.192 -0.333 -1.046) 1.115 6.852 ( -0.594 -1.028 8.873) 8.952 7.034 ( -0.665 -1.151 -10.272) 10.357 7.797 ( 0.638 1.104 0.644) 1.429 7.808 ( 0.726 1.258 -0.535) 1.548 ======================= Grid point 138 (27/28) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 3.079 0.651 4.280) 5.313 1.127 ( 1.919 -0.641 1.472) 2.502 1.199 ( -2.170 -0.798 2.873) 3.688 1.242 ( 0.829 2.532 2.045) 3.359 1.329 ( -2.720 1.919 -0.842) 3.433 1.426 ( 2.163 5.955 -9.956) 11.801 1.504 ( -3.248 2.717 -5.237) 6.734 1.541 ( -4.762 2.906 -6.743) 8.752 1.674 ( 5.543 -2.556 -2.661) 6.659 1.694 ( 3.681 -2.292 -5.475) 6.984 1.860 ( -1.316 -2.060 0.805) 2.573 1.879 ( 0.197 -3.097 -0.727) 3.187 2.118 ( -0.444 -0.227 4.302) 4.331 2.191 ( -2.927 -2.412 -2.687) 4.648 2.297 ( 0.989 2.657 -0.145) 2.839 2.326 ( -0.405 0.376 -2.941) 2.993 2.619 ( 1.095 -3.626 1.831) 4.207 2.632 ( -0.117 -0.926 0.299) 0.980 2.775 ( -0.551 2.829 1.096) 3.084 2.799 ( -2.770 2.554 0.371) 3.786 2.850 ( 0.538 -0.170 5.227) 5.257 2.948 ( 3.104 -1.088 -2.796) 4.317 2.983 ( 1.927 0.352 2.740) 3.368 3.020 ( 4.174 1.904 0.695) 4.640 3.075 ( 1.081 2.677 -0.930) 3.033 3.098 ( 1.737 -0.391 -2.939) 3.436 3.159 ( 2.077 3.748 -0.086) 4.286 3.183 ( 0.471 2.947 -1.659) 3.415 3.319 ( 1.581 5.321 2.097) 5.934 3.357 ( -0.492 4.758 -2.005) 5.187 3.439 ( 3.216 2.384 5.225) 6.582 3.548 ( -1.496 -0.720 -2.405) 2.923 3.632 ( 1.261 0.582 -0.745) 1.576 3.651 ( -1.092 -0.202 0.143) 1.119 3.727 ( 0.806 4.499 -1.006) 4.680 3.768 ( -0.998 4.179 -3.738) 5.695 3.888 ( -2.869 -3.880 1.563) 5.072 3.924 ( -2.060 -7.013 -1.619) 7.487 4.113 ( -1.582 -10.002 1.872) 10.298 4.147 ( -1.658 -11.899 -1.496) 12.107 4.426 ( -1.701 3.840 1.473) 4.451 4.448 ( -1.272 1.955 -0.177) 2.339 4.548 ( -1.711 1.883 1.330) 2.871 4.581 ( -0.834 0.197 -2.409) 2.557 4.625 ( 0.898 0.193 0.813) 1.227 4.648 ( -0.737 -0.652 -1.429) 1.735 4.933 ( -0.207 -2.679 0.900) 2.834 4.961 ( 0.391 -3.667 -1.670) 4.048 5.073 ( -0.854 1.448 1.247) 2.093 5.093 ( 0.601 0.154 -0.526) 0.813 5.238 ( 0.350 -0.595 4.248) 4.304 5.288 ( 0.630 -0.666 -1.107) 1.437 5.347 ( 0.958 0.420 5.034) 5.142 5.385 ( -0.844 -1.226 1.669) 2.237 5.459 ( 0.221 2.146 3.048) 3.734 5.534 ( 0.845 1.631 -4.625) 4.977 5.755 ( 1.673 2.868 3.535) 4.850 5.814 ( -0.141 -0.306 -1.944) 1.973 6.542 ( -0.901 -1.147 0.053) 1.460 6.552 ( -0.707 -1.468 -0.857) 1.841 6.678 ( -0.159 0.680 0.595) 0.918 6.687 ( -0.309 0.092 -0.311) 0.448 6.831 ( -0.267 -1.106 8.851) 8.924 7.011 ( -0.402 -0.973 -10.097) 10.152 7.817 ( 0.309 0.817 0.562) 1.039 7.829 ( 0.490 0.415 -0.698) 0.948 ======================= Grid point 144 (28/28) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.53e-05 6.53e-05 Number of triplets: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -0.359 -0.622 1.043) 1.267 1.107 ( 0.359 0.622 1.043) 1.267 1.171 ( -0.000 -0.000 4.533) 4.533 1.286 ( -0.000 -0.000 -2.480) 2.480 1.431 ( -3.182 -5.511 -2.020) 6.676 1.431 ( 3.182 5.511 -2.020) 6.676 1.565 ( -1.838 -3.184 -3.368) 4.986 1.565 ( 1.838 3.184 -3.368) 4.986 1.602 ( -0.000 -0.000 -1.446) 1.446 1.689 ( -0.000 -0.000 -13.625) 13.625 1.837 ( -0.302 -0.523 0.269) 0.661 1.837 ( 0.302 0.523 0.269) 0.661 2.137 ( -1.126 -1.950 -0.707) 2.360 2.137 ( 1.126 1.950 -0.707) 2.360 2.337 ( -0.307 -0.532 -0.097) 0.622 2.337 ( 0.307 0.532 -0.097) 0.622 2.573 ( -0.000 -0.000 3.217) 3.217 2.612 ( -0.000 -0.000 -0.866) 0.866 2.826 ( -0.688 -1.192 -0.034) 1.376 2.826 ( 0.688 1.192 -0.034) 1.376 2.842 ( -0.000 -0.000 6.608) 6.608 2.932 ( -0.000 -0.000 -2.698) 2.698 3.024 ( -1.519 -2.630 -1.073) 3.221 3.024 ( 1.519 2.630 -1.073) 3.221 3.073 ( -0.742 -1.284 0.317) 1.517 3.073 ( 0.742 1.284 0.317) 1.517 3.202 ( -0.000 -0.000 1.839) 1.839 3.232 ( -0.000 -0.000 -2.268) 2.268 3.385 ( -0.554 -0.960 1.181) 1.620 3.385 ( 0.554 0.960 1.181) 1.620 3.534 ( -1.582 -2.740 0.284) 3.177 3.534 ( 1.582 2.740 0.284) 3.177 3.621 ( -0.000 -0.000 0.954) 0.954 3.623 ( -0.000 -0.000 1.139) 1.139 3.799 ( -0.725 -1.256 1.086) 1.812 3.799 ( 0.725 1.256 1.086) 1.812 3.917 ( -0.942 -1.632 -3.988) 4.411 3.917 ( 0.942 1.632 -3.988) 4.411 3.931 ( -0.000 -0.000 0.095) 0.095 3.948 ( -0.000 -0.000 -1.988) 1.988 4.469 ( -0.156 -0.270 0.708) 0.774 4.469 ( 0.156 0.270 0.708) 0.774 4.583 ( -0.000 -0.000 0.372) 0.372 4.594 ( -0.000 -0.000 -1.296) 1.296 4.627 ( -0.456 -0.790 0.140) 0.923 4.627 ( 0.456 0.790 0.140) 0.923 4.907 ( -0.473 -0.819 -1.079) 1.435 4.907 ( 0.473 0.819 -1.079) 1.435 5.090 ( -0.220 -0.380 0.645) 0.780 5.090 ( 0.220 0.380 0.645) 0.780 5.233 ( -0.000 -0.000 3.714) 3.714 5.283 ( -0.000 -0.000 -1.489) 1.489 5.360 ( -0.543 -0.940 3.981) 4.126 5.360 ( 0.543 0.940 3.981) 4.126 5.483 ( -0.000 -0.000 2.981) 2.981 5.554 ( -0.000 -0.000 -4.452) 4.452 5.797 ( -0.746 -1.291 0.998) 1.794 5.797 ( 0.746 1.291 0.998) 1.794 6.534 ( -0.165 -0.286 -0.826) 0.889 6.534 ( 0.165 0.286 -0.826) 0.889 6.687 ( -0.094 -0.163 0.122) 0.225 6.687 ( 0.094 0.163 0.122) 0.225 6.818 ( -0.000 -0.000 9.177) 9.177 7.000 ( -0.000 -0.000 -10.076) 10.076 7.829 ( -0.183 -0.316 -0.084) 0.375 7.829 ( 0.183 0.316 -0.084) 0.375 =================== 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 3/16632 10.0 212.065 212.065 208.732 0.000 0.000 0.000 3/16632 20.0 34.750 34.750 34.683 0.000 0.000 0.000 3/16632 30.0 13.031 13.031 13.911 0.000 0.000 0.000 3/16632 40.0 7.145 7.145 7.903 0.000 0.000 0.000 3/16632 50.0 4.746 4.746 5.363 0.000 0.000 0.000 3/16632 60.0 3.513 3.513 4.031 0.000 0.000 0.000 3/16632 70.0 2.781 2.781 3.228 0.000 0.000 0.000 3/16632 80.0 2.301 2.301 2.696 0.000 0.000 0.000 3/16632 90.0 1.964 1.964 2.319 0.000 0.000 0.000 3/16632 100.0 1.715 1.715 2.038 0.000 0.000 0.000 3/16632 110.0 1.523 1.523 1.820 0.000 0.000 0.000 3/16632 120.0 1.371 1.371 1.646 0.000 0.000 0.000 3/16632 130.0 1.248 1.248 1.503 0.000 0.000 0.000 3/16632 140.0 1.146 1.146 1.384 0.000 0.000 0.000 3/16632 150.0 1.059 1.059 1.283 0.000 0.000 0.000 3/16632 160.0 0.985 0.985 1.196 0.000 0.000 0.000 3/16632 170.0 0.921 0.921 1.121 0.000 0.000 0.000 3/16632 180.0 0.865 0.865 1.055 0.000 0.000 0.000 3/16632 190.0 0.816 0.816 0.996 0.000 0.000 0.000 3/16632 200.0 0.772 0.772 0.944 0.000 0.000 0.000 3/16632 210.0 0.733 0.733 0.897 0.000 0.000 0.000 3/16632 220.0 0.697 0.697 0.854 0.000 0.000 0.000 3/16632 230.0 0.665 0.665 0.816 0.000 0.000 0.000 3/16632 240.0 0.636 0.636 0.781 0.000 0.000 0.000 3/16632 250.0 0.610 0.610 0.748 0.000 0.000 0.000 3/16632 260.0 0.585 0.585 0.719 0.000 0.000 0.000 3/16632 270.0 0.562 0.562 0.691 0.000 0.000 0.000 3/16632 280.0 0.542 0.542 0.666 0.000 0.000 0.000 3/16632 290.0 0.522 0.522 0.643 0.000 0.000 0.000 3/16632 300.0 0.504 0.504 0.621 0.000 0.000 0.000 3/16632 310.0 0.487 0.487 0.600 0.000 0.000 0.000 3/16632 320.0 0.472 0.472 0.581 0.000 0.000 0.000 3/16632 330.0 0.457 0.457 0.563 0.000 0.000 0.000 3/16632 340.0 0.443 0.443 0.547 0.000 0.000 0.000 3/16632 350.0 0.430 0.430 0.531 0.000 0.000 0.000 3/16632 360.0 0.418 0.418 0.516 0.000 0.000 0.000 3/16632 370.0 0.407 0.407 0.502 0.000 0.000 0.000 3/16632 380.0 0.396 0.396 0.488 0.000 0.000 0.000 3/16632 390.0 0.385 0.385 0.476 0.000 0.000 0.000 3/16632 400.0 0.375 0.375 0.464 0.000 0.000 0.000 3/16632 410.0 0.366 0.366 0.452 0.000 0.000 0.000 3/16632 420.0 0.357 0.357 0.441 0.000 0.000 0.000 3/16632 430.0 0.349 0.349 0.431 0.000 0.000 0.000 3/16632 440.0 0.341 0.341 0.421 0.000 0.000 0.000 3/16632 450.0 0.333 0.333 0.412 0.000 0.000 0.000 3/16632 460.0 0.326 0.326 0.403 0.000 0.000 0.000 3/16632 470.0 0.319 0.319 0.394 0.000 0.000 0.000 3/16632 480.0 0.312 0.312 0.386 0.000 0.000 0.000 3/16632 490.0 0.306 0.306 0.378 0.000 0.000 0.000 3/16632 500.0 0.299 0.299 0.370 0.000 0.000 0.000 3/16632 510.0 0.293 0.293 0.363 0.000 0.000 0.000 3/16632 520.0 0.288 0.288 0.356 0.000 0.000 0.000 3/16632 530.0 0.282 0.282 0.349 0.000 0.000 0.000 3/16632 540.0 0.277 0.277 0.343 0.000 0.000 0.000 3/16632 550.0 0.272 0.272 0.336 0.000 0.000 0.000 3/16632 560.0 0.267 0.267 0.330 0.000 0.000 0.000 3/16632 570.0 0.262 0.262 0.324 0.000 0.000 0.000 3/16632 580.0 0.258 0.258 0.319 0.000 0.000 0.000 3/16632 590.0 0.253 0.253 0.313 0.000 0.000 0.000 3/16632 600.0 0.249 0.249 0.308 0.000 0.000 0.000 3/16632 610.0 0.245 0.245 0.303 0.000 0.000 0.000 3/16632 620.0 0.241 0.241 0.298 0.000 0.000 0.000 3/16632 630.0 0.237 0.237 0.293 0.000 0.000 0.000 3/16632 640.0 0.233 0.233 0.289 0.000 0.000 0.000 3/16632 650.0 0.230 0.230 0.284 0.000 0.000 0.000 3/16632 660.0 0.226 0.226 0.280 0.000 0.000 0.000 3/16632 670.0 0.223 0.223 0.276 0.000 0.000 0.000 3/16632 680.0 0.220 0.220 0.272 0.000 0.000 0.000 3/16632 690.0 0.216 0.216 0.268 0.000 0.000 0.000 3/16632 700.0 0.213 0.213 0.264 0.000 0.000 0.000 3/16632 710.0 0.210 0.210 0.260 0.000 0.000 0.000 3/16632 720.0 0.207 0.207 0.257 0.000 0.000 0.000 3/16632 730.0 0.204 0.204 0.253 0.000 0.000 0.000 3/16632 740.0 0.202 0.202 0.250 0.000 0.000 0.000 3/16632 750.0 0.199 0.199 0.246 0.000 0.000 0.000 3/16632 760.0 0.196 0.196 0.243 0.000 0.000 0.000 3/16632 770.0 0.194 0.194 0.240 0.000 0.000 0.000 3/16632 780.0 0.191 0.191 0.237 0.000 0.000 0.000 3/16632 790.0 0.189 0.189 0.234 0.000 0.000 0.000 3/16632 800.0 0.186 0.186 0.231 0.000 0.000 0.000 3/16632 810.0 0.184 0.184 0.228 0.000 0.000 0.000 3/16632 820.0 0.182 0.182 0.225 0.000 0.000 0.000 3/16632 830.0 0.180 0.180 0.223 0.000 0.000 0.000 3/16632 840.0 0.178 0.178 0.220 0.000 0.000 0.000 3/16632 850.0 0.175 0.175 0.217 0.000 0.000 0.000 3/16632 860.0 0.173 0.173 0.215 0.000 0.000 0.000 3/16632 870.0 0.171 0.171 0.212 0.000 0.000 0.000 3/16632 880.0 0.169 0.169 0.210 0.000 0.000 0.000 3/16632 890.0 0.168 0.168 0.208 0.000 0.000 0.000 3/16632 900.0 0.166 0.166 0.205 0.000 0.000 0.000 3/16632 910.0 0.164 0.164 0.203 0.000 0.000 0.000 3/16632 920.0 0.162 0.162 0.201 0.000 0.000 0.000 3/16632 930.0 0.160 0.160 0.199 0.000 0.000 0.000 3/16632 940.0 0.159 0.159 0.196 0.000 0.000 0.000 3/16632 950.0 0.157 0.157 0.194 0.000 0.000 0.000 3/16632 960.0 0.155 0.155 0.192 0.000 0.000 0.000 3/16632 970.0 0.154 0.154 0.190 0.000 0.000 0.000 3/16632 980.0 0.152 0.152 0.188 0.000 0.000 0.000 3/16632 990.0 0.151 0.151 0.187 0.000 0.000 0.000 3/16632 1000.0 0.149 0.149 0.185 0.000 0.000 0.000 3/16632 Thermal conductivity related properties were written into "kappa-m667.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:41:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|