----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:26:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.516897739999999 4.516897739999999 4.686196990000000 b 4.516897739999999 -4.516897739999999 4.686196990000000 c 4.516897739999999 4.516897739999999 -4.686196990000000 Atomic positions (fractional): *1 Ca 0.61256841018378 0.87460118521764 0.87989232474620 40.078 2 Ca 0.26732391456242 0.38743158981622 0.26203277503385 40.078 3 Ca 0.12539881478236 0.00529113952856 0.73796722496615 40.078 4 Ca 0.48267608543758 0.24470886047144 0.62010767525380 40.078 5 Ca 0.13743158981622 0.51732391456242 0.76203277503386 40.078 6 Ca 0.75529113952856 0.37539881478236 0.23796722496615 40.078 7 Ca 0.99470886047144 0.73267608543758 0.12010767525380 40.078 8 Ca 0.62460118521764 0.86256841018378 0.37989232474620 40.078 *9 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 10 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 *11 Sb 0.37500000000000 0.99927055130820 0.12427055130820 121.760 12 Sb 0.00072944869180 0.12500000000000 0.37572944869180 121.760 13 Sb 0.87500000000000 0.25072944869180 0.87572944869180 121.760 14 Sb 0.74927055130820 0.62500000000000 0.62427055130820 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.033795479999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.033795479999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.372393980000000 Atomic positions (fractional): *1 Ca 0.57096254989003 0.30892977485617 0.30363863532761 40.078 > 1 2 Ca 0.19107022514383 0.07096254989003 0.19636136467239 40.078 > 2 3 Ca 0.30892977485617 0.42903745010997 0.69636136467239 40.078 > 3 4 Ca 0.19107022514383 0.42903745010997 0.05363863532761 40.078 > 4 5 Ca 0.57096254989003 0.19107022514383 0.94636136467239 40.078 > 5 6 Ca 0.92903745010997 0.30892977485617 0.44636136467239 40.078 > 6 7 Ca 0.92903745010997 0.19107022514383 0.80363863532761 40.078 > 7 8 Ca 0.30892977485617 0.07096254989003 0.55363863532761 40.078 > 8 9 Ca 0.07096254989003 0.80892977485617 0.80363863532761 40.078 > 1 10 Ca 0.69107022514383 0.57096254989003 0.69636136467239 40.078 > 2 11 Ca 0.80892977485617 0.92903745010997 0.19636136467239 40.078 > 3 12 Ca 0.69107022514383 0.92903745010997 0.55363863532761 40.078 > 4 13 Ca 0.07096254989003 0.69107022514383 0.44636136467239 40.078 > 5 14 Ca 0.42903745010997 0.80892977485617 0.94636136467239 40.078 > 6 15 Ca 0.42903745010997 0.69107022514383 0.30363863532761 40.078 > 7 16 Ca 0.80892977485617 0.57096254989003 0.05363863532761 40.078 > 8 *17 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 9 18 S 0.00000000000000 0.50000000000000 0.75000000000000 32.065 > 10 19 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 9 20 S 0.50000000000000 0.00000000000000 0.25000000000000 32.065 > 10 *21 Sb 0.37427055130820 0.75000000000000 0.62500000000000 121.760 > 11 22 Sb 0.25000000000000 0.12572944869180 0.87500000000000 121.760 > 12 23 Sb 0.12572944869180 0.75000000000000 0.12500000000000 121.760 > 13 24 Sb 0.25000000000000 0.37427055130820 0.37500000000000 121.760 > 14 25 Sb 0.87427055130820 0.25000000000000 0.12500000000000 121.760 > 11 26 Sb 0.75000000000000 0.62572944869180 0.37500000000000 121.760 > 12 27 Sb 0.62572944869180 0.25000000000000 0.62500000000000 121.760 > 13 28 Sb 0.75000000000000 0.87427055130820 0.87500000000000 121.760 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.067590959999997 0.000000000000000 0.000000000000000 b 0.000000000000000 18.067590959999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.372393980000000 Atomic positions (fractional): *1 Ca 0.28548127494501 0.15446488742809 0.30363863532761 40.078 > 1 2 Ca 0.78548127494501 0.15446488742809 0.30363863532761 40.078 > 1 3 Ca 0.28548127494501 0.65446488742809 0.30363863532761 40.078 > 1 4 Ca 0.78548127494501 0.65446488742809 0.30363863532761 40.078 > 1 5 Ca 0.09553511257191 0.03548127494501 0.19636136467239 40.078 > 2 6 Ca 0.59553511257191 0.03548127494501 0.19636136467239 40.078 > 2 7 Ca 0.09553511257191 0.53548127494501 0.19636136467239 40.078 > 2 8 Ca 0.59553511257191 0.53548127494501 0.19636136467239 40.078 > 2 9 Ca 0.15446488742809 0.21451872505499 0.69636136467239 40.078 > 3 10 Ca 0.65446488742809 0.21451872505499 0.69636136467239 40.078 > 3 11 Ca 0.15446488742809 0.71451872505499 0.69636136467239 40.078 > 3 12 Ca 0.65446488742809 0.71451872505499 0.69636136467239 40.078 > 3 13 Ca 0.09553511257191 0.21451872505499 0.05363863532761 40.078 > 4 14 Ca 0.59553511257191 0.21451872505499 0.05363863532761 40.078 > 4 15 Ca 0.09553511257191 0.71451872505499 0.05363863532761 40.078 > 4 16 Ca 0.59553511257191 0.71451872505499 0.05363863532761 40.078 > 4 17 Ca 0.28548127494501 0.09553511257191 0.94636136467239 40.078 > 5 18 Ca 0.78548127494501 0.09553511257191 0.94636136467239 40.078 > 5 19 Ca 0.28548127494501 0.59553511257191 0.94636136467239 40.078 > 5 20 Ca 0.78548127494501 0.59553511257191 0.94636136467239 40.078 > 5 21 Ca 0.46451872505499 0.15446488742809 0.44636136467239 40.078 > 6 22 Ca 0.96451872505499 0.15446488742809 0.44636136467239 40.078 > 6 23 Ca 0.46451872505499 0.65446488742809 0.44636136467239 40.078 > 6 24 Ca 0.96451872505499 0.65446488742809 0.44636136467239 40.078 > 6 25 Ca 0.46451872505499 0.09553511257191 0.80363863532761 40.078 > 7 26 Ca 0.96451872505499 0.09553511257191 0.80363863532761 40.078 > 7 27 Ca 0.46451872505499 0.59553511257191 0.80363863532761 40.078 > 7 28 Ca 0.96451872505499 0.59553511257191 0.80363863532761 40.078 > 7 29 Ca 0.15446488742809 0.03548127494501 0.55363863532761 40.078 > 8 30 Ca 0.65446488742809 0.03548127494501 0.55363863532761 40.078 > 8 31 Ca 0.15446488742809 0.53548127494501 0.55363863532761 40.078 > 8 32 Ca 0.65446488742809 0.53548127494501 0.55363863532761 40.078 > 8 33 Ca 0.03548127494501 0.40446488742809 0.80363863532761 40.078 > 1 34 Ca 0.53548127494501 0.40446488742809 0.80363863532761 40.078 > 1 35 Ca 0.03548127494501 0.90446488742809 0.80363863532761 40.078 > 1 36 Ca 0.53548127494501 0.90446488742809 0.80363863532761 40.078 > 1 37 Ca 0.34553511257191 0.28548127494501 0.69636136467239 40.078 > 2 38 Ca 0.84553511257191 0.28548127494501 0.69636136467239 40.078 > 2 39 Ca 0.34553511257191 0.78548127494501 0.69636136467239 40.078 > 2 40 Ca 0.84553511257191 0.78548127494501 0.69636136467239 40.078 > 2 41 Ca 0.40446488742809 0.46451872505499 0.19636136467239 40.078 > 3 42 Ca 0.90446488742809 0.46451872505499 0.19636136467239 40.078 > 3 43 Ca 0.40446488742809 0.96451872505499 0.19636136467239 40.078 > 3 44 Ca 0.90446488742809 0.96451872505499 0.19636136467239 40.078 > 3 45 Ca 0.34553511257191 0.46451872505499 0.55363863532761 40.078 > 4 46 Ca 0.84553511257191 0.46451872505499 0.55363863532761 40.078 > 4 47 Ca 0.34553511257191 0.96451872505499 0.55363863532761 40.078 > 4 48 Ca 0.84553511257191 0.96451872505499 0.55363863532761 40.078 > 4 49 Ca 0.03548127494501 0.34553511257191 0.44636136467239 40.078 > 5 50 Ca 0.53548127494501 0.34553511257191 0.44636136467239 40.078 > 5 51 Ca 0.03548127494501 0.84553511257191 0.44636136467239 40.078 > 5 52 Ca 0.53548127494501 0.84553511257191 0.44636136467239 40.078 > 5 53 Ca 0.21451872505499 0.40446488742809 0.94636136467239 40.078 > 6 54 Ca 0.71451872505499 0.40446488742809 0.94636136467239 40.078 > 6 55 Ca 0.21451872505499 0.90446488742809 0.94636136467239 40.078 > 6 56 Ca 0.71451872505499 0.90446488742809 0.94636136467239 40.078 > 6 57 Ca 0.21451872505499 0.34553511257191 0.30363863532761 40.078 > 7 58 Ca 0.71451872505499 0.34553511257191 0.30363863532761 40.078 > 7 59 Ca 0.21451872505499 0.84553511257191 0.30363863532761 40.078 > 7 60 Ca 0.71451872505499 0.84553511257191 0.30363863532761 40.078 > 7 61 Ca 0.40446488742809 0.28548127494501 0.05363863532761 40.078 > 8 62 Ca 0.90446488742809 0.28548127494501 0.05363863532761 40.078 > 8 63 Ca 0.40446488742809 0.78548127494501 0.05363863532761 40.078 > 8 64 Ca 0.90446488742809 0.78548127494501 0.05363863532761 40.078 > 8 *65 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 9 66 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 9 67 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 9 68 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 9 69 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 10 70 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 10 71 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 10 72 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 10 73 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 9 74 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 9 75 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 9 76 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 9 77 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 10 78 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 10 79 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 10 80 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 10 *81 Sb 0.18713527565410 0.37500000000000 0.62500000000000 121.760 > 11 82 Sb 0.68713527565410 0.37500000000000 0.62500000000000 121.760 > 11 83 Sb 0.18713527565410 0.87500000000000 0.62500000000000 121.760 > 11 84 Sb 0.68713527565410 0.87500000000000 0.62500000000000 121.760 > 11 85 Sb 0.12500000000000 0.06286472434590 0.87500000000000 121.760 > 12 86 Sb 0.62500000000000 0.06286472434590 0.87500000000000 121.760 > 12 87 Sb 0.12500000000000 0.56286472434590 0.87500000000000 121.760 > 12 88 Sb 0.62500000000000 0.56286472434590 0.87500000000000 121.760 > 12 89 Sb 0.06286472434590 0.37500000000000 0.12500000000000 121.760 > 13 90 Sb 0.56286472434590 0.37500000000000 0.12500000000000 121.760 > 13 91 Sb 0.06286472434590 0.87500000000000 0.12500000000000 121.760 > 13 92 Sb 0.56286472434590 0.87500000000000 0.12500000000000 121.760 > 13 93 Sb 0.12500000000000 0.18713527565410 0.37500000000000 121.760 > 14 94 Sb 0.62500000000000 0.18713527565410 0.37500000000000 121.760 > 14 95 Sb 0.12500000000000 0.68713527565410 0.37500000000000 121.760 > 14 96 Sb 0.62500000000000 0.68713527565410 0.37500000000000 121.760 > 14 97 Sb 0.43713527565410 0.12500000000000 0.12500000000000 121.760 > 11 98 Sb 0.93713527565410 0.12500000000000 0.12500000000000 121.760 > 11 99 Sb 0.43713527565410 0.62500000000000 0.12500000000000 121.760 > 11 100 Sb 0.93713527565410 0.62500000000000 0.12500000000000 121.760 > 11 101 Sb 0.37500000000000 0.31286472434590 0.37500000000000 121.760 > 12 102 Sb 0.87500000000000 0.31286472434590 0.37500000000000 121.760 > 12 103 Sb 0.37500000000000 0.81286472434590 0.37500000000000 121.760 > 12 104 Sb 0.87500000000000 0.81286472434590 0.37500000000000 121.760 > 12 105 Sb 0.31286472434590 0.12500000000000 0.62500000000000 121.760 > 13 106 Sb 0.81286472434590 0.12500000000000 0.62500000000000 121.760 > 13 107 Sb 0.31286472434590 0.62500000000000 0.62500000000000 121.760 > 13 108 Sb 0.81286472434590 0.62500000000000 0.62500000000000 121.760 > 13 109 Sb 0.37500000000000 0.43713527565410 0.87500000000000 121.760 > 14 110 Sb 0.87500000000000 0.43713527565410 0.87500000000000 121.760 > 14 111 Sb 0.37500000000000 0.93713527565410 0.87500000000000 121.760 > 14 112 Sb 0.87500000000000 0.93713527565410 0.87500000000000 121.760 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7857613 0.0000000 0.0000000 0.0000000 9.7857613 0.0000000 0.0000000 0.0000000 10.4233232 -------------------------- Born effective charges -------------------------- 1 Ca 2.3857009 0.2193224 -0.2365116 0.1852749 2.1026817 -0.0129880 -0.2097247 0.0039787 2.3202019 2 Ca 2.1026817 -0.1852749 -0.0129880 -0.2193224 2.3857009 0.2365116 0.0039787 0.2097247 2.3202019 3 Ca 2.1026817 -0.1852749 0.0129880 -0.2193224 2.3857009 -0.2365116 -0.0039787 -0.2097247 2.3202019 4 Ca 2.1026817 0.1852749 0.0129880 0.2193224 2.3857009 0.2365116 -0.0039787 0.2097247 2.3202019 5 Ca 2.3857009 -0.2193224 0.2365116 -0.1852749 2.1026817 -0.0129880 0.2097247 0.0039787 2.3202019 6 Ca 2.3857009 -0.2193224 -0.2365116 -0.1852749 2.1026817 0.0129880 -0.2097247 -0.0039787 2.3202019 7 Ca 2.3857009 0.2193224 0.2365116 0.1852749 2.1026817 0.0129880 0.2097247 -0.0039787 2.3202019 8 Ca 2.1026817 0.1852749 -0.0129880 0.2193224 2.3857009 -0.2365116 0.0039787 -0.2097247 2.3202019 9 S -3.1476404 0.0602129 0.0000000 -0.0602129 -3.1476404 0.0000000 -0.0000000 0.0000000 -2.9305350 10 S -3.1476404 -0.0602129 0.0000000 0.0602129 -3.1476404 0.0000000 -0.0000000 0.0000000 -2.9305350 11 Sb -2.8641173 0.0000000 0.0000000 0.0000000 -2.9650075 -0.1282685 -0.0000000 0.0409607 -3.1751363 12 Sb -2.9650075 0.0000000 0.1282685 0.0000000 -2.8641173 0.0000000 -0.0409607 0.0000000 -3.1751363 13 Sb -2.8641173 0.0000000 0.0000000 0.0000000 -2.9650075 0.1282685 -0.0000000 -0.0409607 -3.1751363 14 Sb -2.9650075 0.0000000 -0.1282685 0.0000000 -2.8641173 0.0000000 0.0409607 0.0000000 -3.1751363 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 937 Number of blocks in projector: 937 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (937, 920), data: False |-- (119, 116), data: True |-- (192, 189), data: True |-- (236, 231), data: True |-- (390, 384), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.975 Solver_block: 200 / 240 - Time: 1.001 Solver_block: 240 / 240 - Time: 0.461 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.456 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 937 Number of blocks in projector: 937 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (937, 920), data: False |-- (119, 116), data: True |-- (192, 189), data: True |-- (236, 231), data: True |-- (390, 384), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:26:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.516897739999999 4.516897739999999 4.686196990000000 b 4.516897739999999 -4.516897739999999 4.686196990000000 c 4.516897739999999 4.516897739999999 -4.686196990000000 Atomic positions (fractional): 1 Ca 0.61256841018378 0.87460118521764 0.87989232474620 40.078 2 Ca 0.26732391456242 0.38743158981622 0.26203277503385 40.078 3 Ca 0.12539881478236 0.00529113952856 0.73796722496615 40.078 4 Ca 0.48267608543758 0.24470886047144 0.62010767525380 40.078 5 Ca 0.13743158981622 0.51732391456242 0.76203277503386 40.078 6 Ca 0.75529113952856 0.37539881478236 0.23796722496615 40.078 7 Ca 0.99470886047144 0.73267608543758 0.12010767525380 40.078 8 Ca 0.62460118521764 0.86256841018378 0.37989232474620 40.078 9 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 10 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 11 Sb 0.37500000000000 0.99927055130820 0.12427055130820 121.760 12 Sb 0.00072944869180 0.12500000000000 0.37572944869180 121.760 13 Sb 0.87500000000000 0.25072944869180 0.87572944869180 121.760 14 Sb 0.74927055130820 0.62500000000000 0.62427055130820 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.067590959999997 0.000000000000000 0.000000000000000 b 0.000000000000000 18.067590959999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.372393980000000 Atomic positions (fractional): 1 Ca 0.28548127494501 0.15446488742809 0.30363863532761 40.078 > 1 2 Ca 0.78548127494501 0.15446488742809 0.30363863532761 40.078 > 1 3 Ca 0.28548127494501 0.65446488742809 0.30363863532761 40.078 > 1 4 Ca 0.78548127494501 0.65446488742809 0.30363863532761 40.078 > 1 5 Ca 0.09553511257191 0.03548127494501 0.19636136467239 40.078 > 5 6 Ca 0.59553511257191 0.03548127494501 0.19636136467239 40.078 > 5 7 Ca 0.09553511257191 0.53548127494501 0.19636136467239 40.078 > 5 8 Ca 0.59553511257191 0.53548127494501 0.19636136467239 40.078 > 5 9 Ca 0.15446488742809 0.21451872505499 0.69636136467239 40.078 > 9 10 Ca 0.65446488742809 0.21451872505499 0.69636136467239 40.078 > 9 11 Ca 0.15446488742809 0.71451872505499 0.69636136467239 40.078 > 9 12 Ca 0.65446488742809 0.71451872505499 0.69636136467239 40.078 > 9 13 Ca 0.09553511257191 0.21451872505499 0.05363863532761 40.078 > 13 14 Ca 0.59553511257191 0.21451872505499 0.05363863532761 40.078 > 13 15 Ca 0.09553511257191 0.71451872505499 0.05363863532761 40.078 > 13 16 Ca 0.59553511257191 0.71451872505499 0.05363863532761 40.078 > 13 17 Ca 0.28548127494501 0.09553511257191 0.94636136467239 40.078 > 17 18 Ca 0.78548127494501 0.09553511257191 0.94636136467239 40.078 > 17 19 Ca 0.28548127494501 0.59553511257191 0.94636136467239 40.078 > 17 20 Ca 0.78548127494501 0.59553511257191 0.94636136467239 40.078 > 17 21 Ca 0.46451872505499 0.15446488742809 0.44636136467239 40.078 > 21 22 Ca 0.96451872505499 0.15446488742809 0.44636136467239 40.078 > 21 23 Ca 0.46451872505499 0.65446488742809 0.44636136467239 40.078 > 21 24 Ca 0.96451872505499 0.65446488742809 0.44636136467239 40.078 > 21 25 Ca 0.46451872505499 0.09553511257191 0.80363863532761 40.078 > 25 26 Ca 0.96451872505499 0.09553511257191 0.80363863532761 40.078 > 25 27 Ca 0.46451872505499 0.59553511257191 0.80363863532761 40.078 > 25 28 Ca 0.96451872505499 0.59553511257191 0.80363863532761 40.078 > 25 29 Ca 0.15446488742809 0.03548127494501 0.55363863532761 40.078 > 29 30 Ca 0.65446488742809 0.03548127494501 0.55363863532761 40.078 > 29 31 Ca 0.15446488742809 0.53548127494501 0.55363863532761 40.078 > 29 32 Ca 0.65446488742809 0.53548127494501 0.55363863532761 40.078 > 29 33 Ca 0.03548127494501 0.40446488742809 0.80363863532761 40.078 > 1 34 Ca 0.53548127494501 0.40446488742809 0.80363863532761 40.078 > 1 35 Ca 0.03548127494501 0.90446488742809 0.80363863532761 40.078 > 1 36 Ca 0.53548127494501 0.90446488742809 0.80363863532761 40.078 > 1 37 Ca 0.34553511257191 0.28548127494501 0.69636136467239 40.078 > 5 38 Ca 0.84553511257191 0.28548127494501 0.69636136467239 40.078 > 5 39 Ca 0.34553511257191 0.78548127494501 0.69636136467239 40.078 > 5 40 Ca 0.84553511257191 0.78548127494501 0.69636136467239 40.078 > 5 41 Ca 0.40446488742809 0.46451872505499 0.19636136467239 40.078 > 9 42 Ca 0.90446488742809 0.46451872505499 0.19636136467239 40.078 > 9 43 Ca 0.40446488742809 0.96451872505499 0.19636136467239 40.078 > 9 44 Ca 0.90446488742809 0.96451872505499 0.19636136467239 40.078 > 9 45 Ca 0.34553511257191 0.46451872505499 0.55363863532761 40.078 > 13 46 Ca 0.84553511257191 0.46451872505499 0.55363863532761 40.078 > 13 47 Ca 0.34553511257191 0.96451872505499 0.55363863532761 40.078 > 13 48 Ca 0.84553511257191 0.96451872505499 0.55363863532761 40.078 > 13 49 Ca 0.03548127494501 0.34553511257191 0.44636136467239 40.078 > 17 50 Ca 0.53548127494501 0.34553511257191 0.44636136467239 40.078 > 17 51 Ca 0.03548127494501 0.84553511257191 0.44636136467239 40.078 > 17 52 Ca 0.53548127494501 0.84553511257191 0.44636136467239 40.078 > 17 53 Ca 0.21451872505499 0.40446488742809 0.94636136467239 40.078 > 21 54 Ca 0.71451872505499 0.40446488742809 0.94636136467239 40.078 > 21 55 Ca 0.21451872505499 0.90446488742809 0.94636136467239 40.078 > 21 56 Ca 0.71451872505499 0.90446488742809 0.94636136467239 40.078 > 21 57 Ca 0.21451872505499 0.34553511257191 0.30363863532761 40.078 > 25 58 Ca 0.71451872505499 0.34553511257191 0.30363863532761 40.078 > 25 59 Ca 0.21451872505499 0.84553511257191 0.30363863532761 40.078 > 25 60 Ca 0.71451872505499 0.84553511257191 0.30363863532761 40.078 > 25 61 Ca 0.40446488742809 0.28548127494501 0.05363863532761 40.078 > 29 62 Ca 0.90446488742809 0.28548127494501 0.05363863532761 40.078 > 29 63 Ca 0.40446488742809 0.78548127494501 0.05363863532761 40.078 > 29 64 Ca 0.90446488742809 0.78548127494501 0.05363863532761 40.078 > 29 65 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 65 66 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 65 67 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 65 68 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 65 69 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 69 70 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 69 71 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 69 72 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 69 73 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 65 74 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 65 75 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 65 76 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 65 77 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 69 78 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 69 79 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 69 80 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 69 81 Sb 0.18713527565410 0.37500000000000 0.62500000000000 121.760 > 81 82 Sb 0.68713527565410 0.37500000000000 0.62500000000000 121.760 > 81 83 Sb 0.18713527565410 0.87500000000000 0.62500000000000 121.760 > 81 84 Sb 0.68713527565410 0.87500000000000 0.62500000000000 121.760 > 81 85 Sb 0.12500000000000 0.06286472434590 0.87500000000000 121.760 > 85 86 Sb 0.62500000000000 0.06286472434590 0.87500000000000 121.760 > 85 87 Sb 0.12500000000000 0.56286472434590 0.87500000000000 121.760 > 85 88 Sb 0.62500000000000 0.56286472434590 0.87500000000000 121.760 > 85 89 Sb 0.06286472434590 0.37500000000000 0.12500000000000 121.760 > 89 90 Sb 0.56286472434590 0.37500000000000 0.12500000000000 121.760 > 89 91 Sb 0.06286472434590 0.87500000000000 0.12500000000000 121.760 > 89 92 Sb 0.56286472434590 0.87500000000000 0.12500000000000 121.760 > 89 93 Sb 0.12500000000000 0.18713527565410 0.37500000000000 121.760 > 93 94 Sb 0.62500000000000 0.18713527565410 0.37500000000000 121.760 > 93 95 Sb 0.12500000000000 0.68713527565410 0.37500000000000 121.760 > 93 96 Sb 0.62500000000000 0.68713527565410 0.37500000000000 121.760 > 93 97 Sb 0.43713527565410 0.12500000000000 0.12500000000000 121.760 > 81 98 Sb 0.93713527565410 0.12500000000000 0.12500000000000 121.760 > 81 99 Sb 0.43713527565410 0.62500000000000 0.12500000000000 121.760 > 81 100 Sb 0.93713527565410 0.62500000000000 0.12500000000000 121.760 > 81 101 Sb 0.37500000000000 0.31286472434590 0.37500000000000 121.760 > 85 102 Sb 0.87500000000000 0.31286472434590 0.37500000000000 121.760 > 85 103 Sb 0.37500000000000 0.81286472434590 0.37500000000000 121.760 > 85 104 Sb 0.87500000000000 0.81286472434590 0.37500000000000 121.760 > 85 105 Sb 0.31286472434590 0.12500000000000 0.62500000000000 121.760 > 89 106 Sb 0.81286472434590 0.12500000000000 0.62500000000000 121.760 > 89 107 Sb 0.31286472434590 0.62500000000000 0.62500000000000 121.760 > 89 108 Sb 0.81286472434590 0.62500000000000 0.62500000000000 121.760 > 89 109 Sb 0.37500000000000 0.43713527565410 0.87500000000000 121.760 > 93 110 Sb 0.87500000000000 0.43713527565410 0.87500000000000 121.760 > 93 111 Sb 0.37500000000000 0.93713527565410 0.87500000000000 121.760 > 93 112 Sb 0.87500000000000 0.93713527565410 0.87500000000000 121.760 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7857613 0.0000000 0.0000000 0.0000000 9.7857613 0.0000000 0.0000000 0.0000000 10.4233232 -------------------------- Born effective charges -------------------------- 1 Ca 2.3857009 0.2193224 -0.2365116 0.1852749 2.1026817 -0.0129880 -0.2097247 0.0039787 2.3202019 2 Ca 2.1026817 -0.1852749 -0.0129880 -0.2193224 2.3857009 0.2365116 0.0039787 0.2097247 2.3202019 3 Ca 2.1026817 -0.1852749 0.0129880 -0.2193224 2.3857009 -0.2365116 -0.0039787 -0.2097247 2.3202019 4 Ca 2.1026817 0.1852749 0.0129880 0.2193224 2.3857009 0.2365116 -0.0039787 0.2097247 2.3202019 5 Ca 2.3857009 -0.2193224 0.2365116 -0.1852749 2.1026817 -0.0129880 0.2097247 0.0039787 2.3202019 6 Ca 2.3857009 -0.2193224 -0.2365116 -0.1852749 2.1026817 0.0129880 -0.2097247 -0.0039787 2.3202019 7 Ca 2.3857009 0.2193224 0.2365116 0.1852749 2.1026817 0.0129880 0.2097247 -0.0039787 2.3202019 8 Ca 2.1026817 0.1852749 -0.0129880 0.2193224 2.3857009 -0.2365116 0.0039787 -0.2097247 2.3202019 9 S -3.1476404 0.0602129 0.0000000 -0.0602129 -3.1476404 0.0000000 -0.0000000 0.0000000 -2.9305350 10 S -3.1476404 -0.0602129 0.0000000 0.0602129 -3.1476404 0.0000000 -0.0000000 0.0000000 -2.9305350 11 Sb -2.8641173 0.0000000 0.0000000 0.0000000 -2.9650075 -0.1282685 -0.0000000 0.0409607 -3.1751363 12 Sb -2.9650075 0.0000000 0.1282685 0.0000000 -2.8641173 0.0000000 -0.0409607 0.0000000 -3.1751363 13 Sb -2.8641173 0.0000000 0.0000000 0.0000000 -2.9650075 0.1282685 -0.0000000 -0.0409607 -3.1751363 14 Sb -2.9650075 0.0000000 -0.1282685 0.0000000 -2.8641173 0.0000000 0.0409607 0.0000000 -3.1751363 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:26:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.516897739999999 4.516897739999999 4.686196990000000 b 4.516897739999999 -4.516897739999999 4.686196990000000 c 4.516897739999999 4.516897739999999 -4.686196990000000 Atomic positions (fractional): 1 Ca 0.61256841018378 0.87460118521764 0.87989232474620 40.078 2 Ca 0.26732391456242 0.38743158981622 0.26203277503385 40.078 3 Ca 0.12539881478236 0.00529113952856 0.73796722496615 40.078 4 Ca 0.48267608543758 0.24470886047144 0.62010767525380 40.078 5 Ca 0.13743158981622 0.51732391456242 0.76203277503386 40.078 6 Ca 0.75529113952856 0.37539881478236 0.23796722496615 40.078 7 Ca 0.99470886047144 0.73267608543758 0.12010767525380 40.078 8 Ca 0.62460118521764 0.86256841018378 0.37989232474620 40.078 9 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 10 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 11 Sb 0.37500000000000 0.99927055130820 0.12427055130820 121.760 12 Sb 0.00072944869180 0.12500000000000 0.37572944869180 121.760 13 Sb 0.87500000000000 0.25072944869180 0.87572944869180 121.760 14 Sb 0.74927055130820 0.62500000000000 0.62427055130820 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.067590959999997 0.000000000000000 0.000000000000000 b 0.000000000000000 18.067590959999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.372393980000000 Atomic positions (fractional): 1 Ca 0.28548127494501 0.15446488742809 0.30363863532761 40.078 > 1 2 Ca 0.78548127494501 0.15446488742809 0.30363863532761 40.078 > 1 3 Ca 0.28548127494501 0.65446488742809 0.30363863532761 40.078 > 1 4 Ca 0.78548127494501 0.65446488742809 0.30363863532761 40.078 > 1 5 Ca 0.09553511257191 0.03548127494501 0.19636136467239 40.078 > 5 6 Ca 0.59553511257191 0.03548127494501 0.19636136467239 40.078 > 5 7 Ca 0.09553511257191 0.53548127494501 0.19636136467239 40.078 > 5 8 Ca 0.59553511257191 0.53548127494501 0.19636136467239 40.078 > 5 9 Ca 0.15446488742809 0.21451872505499 0.69636136467239 40.078 > 9 10 Ca 0.65446488742809 0.21451872505499 0.69636136467239 40.078 > 9 11 Ca 0.15446488742809 0.71451872505499 0.69636136467239 40.078 > 9 12 Ca 0.65446488742809 0.71451872505499 0.69636136467239 40.078 > 9 13 Ca 0.09553511257191 0.21451872505499 0.05363863532761 40.078 > 13 14 Ca 0.59553511257191 0.21451872505499 0.05363863532761 40.078 > 13 15 Ca 0.09553511257191 0.71451872505499 0.05363863532761 40.078 > 13 16 Ca 0.59553511257191 0.71451872505499 0.05363863532761 40.078 > 13 17 Ca 0.28548127494501 0.09553511257191 0.94636136467239 40.078 > 17 18 Ca 0.78548127494501 0.09553511257191 0.94636136467239 40.078 > 17 19 Ca 0.28548127494501 0.59553511257191 0.94636136467239 40.078 > 17 20 Ca 0.78548127494501 0.59553511257191 0.94636136467239 40.078 > 17 21 Ca 0.46451872505499 0.15446488742809 0.44636136467239 40.078 > 21 22 Ca 0.96451872505499 0.15446488742809 0.44636136467239 40.078 > 21 23 Ca 0.46451872505499 0.65446488742809 0.44636136467239 40.078 > 21 24 Ca 0.96451872505499 0.65446488742809 0.44636136467239 40.078 > 21 25 Ca 0.46451872505499 0.09553511257191 0.80363863532761 40.078 > 25 26 Ca 0.96451872505499 0.09553511257191 0.80363863532761 40.078 > 25 27 Ca 0.46451872505499 0.59553511257191 0.80363863532761 40.078 > 25 28 Ca 0.96451872505499 0.59553511257191 0.80363863532761 40.078 > 25 29 Ca 0.15446488742809 0.03548127494501 0.55363863532761 40.078 > 29 30 Ca 0.65446488742809 0.03548127494501 0.55363863532761 40.078 > 29 31 Ca 0.15446488742809 0.53548127494501 0.55363863532761 40.078 > 29 32 Ca 0.65446488742809 0.53548127494501 0.55363863532761 40.078 > 29 33 Ca 0.03548127494501 0.40446488742809 0.80363863532761 40.078 > 1 34 Ca 0.53548127494501 0.40446488742809 0.80363863532761 40.078 > 1 35 Ca 0.03548127494501 0.90446488742809 0.80363863532761 40.078 > 1 36 Ca 0.53548127494501 0.90446488742809 0.80363863532761 40.078 > 1 37 Ca 0.34553511257191 0.28548127494501 0.69636136467239 40.078 > 5 38 Ca 0.84553511257191 0.28548127494501 0.69636136467239 40.078 > 5 39 Ca 0.34553511257191 0.78548127494501 0.69636136467239 40.078 > 5 40 Ca 0.84553511257191 0.78548127494501 0.69636136467239 40.078 > 5 41 Ca 0.40446488742809 0.46451872505499 0.19636136467239 40.078 > 9 42 Ca 0.90446488742809 0.46451872505499 0.19636136467239 40.078 > 9 43 Ca 0.40446488742809 0.96451872505499 0.19636136467239 40.078 > 9 44 Ca 0.90446488742809 0.96451872505499 0.19636136467239 40.078 > 9 45 Ca 0.34553511257191 0.46451872505499 0.55363863532761 40.078 > 13 46 Ca 0.84553511257191 0.46451872505499 0.55363863532761 40.078 > 13 47 Ca 0.34553511257191 0.96451872505499 0.55363863532761 40.078 > 13 48 Ca 0.84553511257191 0.96451872505499 0.55363863532761 40.078 > 13 49 Ca 0.03548127494501 0.34553511257191 0.44636136467239 40.078 > 17 50 Ca 0.53548127494501 0.34553511257191 0.44636136467239 40.078 > 17 51 Ca 0.03548127494501 0.84553511257191 0.44636136467239 40.078 > 17 52 Ca 0.53548127494501 0.84553511257191 0.44636136467239 40.078 > 17 53 Ca 0.21451872505499 0.40446488742809 0.94636136467239 40.078 > 21 54 Ca 0.71451872505499 0.40446488742809 0.94636136467239 40.078 > 21 55 Ca 0.21451872505499 0.90446488742809 0.94636136467239 40.078 > 21 56 Ca 0.71451872505499 0.90446488742809 0.94636136467239 40.078 > 21 57 Ca 0.21451872505499 0.34553511257191 0.30363863532761 40.078 > 25 58 Ca 0.71451872505499 0.34553511257191 0.30363863532761 40.078 > 25 59 Ca 0.21451872505499 0.84553511257191 0.30363863532761 40.078 > 25 60 Ca 0.71451872505499 0.84553511257191 0.30363863532761 40.078 > 25 61 Ca 0.40446488742809 0.28548127494501 0.05363863532761 40.078 > 29 62 Ca 0.90446488742809 0.28548127494501 0.05363863532761 40.078 > 29 63 Ca 0.40446488742809 0.78548127494501 0.05363863532761 40.078 > 29 64 Ca 0.90446488742809 0.78548127494501 0.05363863532761 40.078 > 29 65 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 65 66 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 65 67 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 65 68 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 65 69 S 0.00000000000000 0.25000000000000 0.75000000000000 32.065 > 69 70 S 0.50000000000000 0.25000000000000 0.75000000000000 32.065 > 69 71 S 0.00000000000000 0.75000000000000 0.75000000000000 32.065 > 69 72 S 0.50000000000000 0.75000000000000 0.75000000000000 32.065 > 69 73 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 65 74 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 65 75 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 65 76 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 65 77 S 0.25000000000000 0.00000000000000 0.25000000000000 32.065 > 69 78 S 0.75000000000000 0.00000000000000 0.25000000000000 32.065 > 69 79 S 0.25000000000000 0.50000000000000 0.25000000000000 32.065 > 69 80 S 0.75000000000000 0.50000000000000 0.25000000000000 32.065 > 69 81 Sb 0.18713527565410 0.37500000000000 0.62500000000000 121.760 > 81 82 Sb 0.68713527565410 0.37500000000000 0.62500000000000 121.760 > 81 83 Sb 0.18713527565410 0.87500000000000 0.62500000000000 121.760 > 81 84 Sb 0.68713527565410 0.87500000000000 0.62500000000000 121.760 > 81 85 Sb 0.12500000000000 0.06286472434590 0.87500000000000 121.760 > 85 86 Sb 0.62500000000000 0.06286472434590 0.87500000000000 121.760 > 85 87 Sb 0.12500000000000 0.56286472434590 0.87500000000000 121.760 > 85 88 Sb 0.62500000000000 0.56286472434590 0.87500000000000 121.760 > 85 89 Sb 0.06286472434590 0.37500000000000 0.12500000000000 121.760 > 89 90 Sb 0.56286472434590 0.37500000000000 0.12500000000000 121.760 > 89 91 Sb 0.06286472434590 0.87500000000000 0.12500000000000 121.760 > 89 92 Sb 0.56286472434590 0.87500000000000 0.12500000000000 121.760 > 89 93 Sb 0.12500000000000 0.18713527565410 0.37500000000000 121.760 > 93 94 Sb 0.62500000000000 0.18713527565410 0.37500000000000 121.760 > 93 95 Sb 0.12500000000000 0.68713527565410 0.37500000000000 121.760 > 93 96 Sb 0.62500000000000 0.68713527565410 0.37500000000000 121.760 > 93 97 Sb 0.43713527565410 0.12500000000000 0.12500000000000 121.760 > 81 98 Sb 0.93713527565410 0.12500000000000 0.12500000000000 121.760 > 81 99 Sb 0.43713527565410 0.62500000000000 0.12500000000000 121.760 > 81 100 Sb 0.93713527565410 0.62500000000000 0.12500000000000 121.760 > 81 101 Sb 0.37500000000000 0.31286472434590 0.37500000000000 121.760 > 85 102 Sb 0.87500000000000 0.31286472434590 0.37500000000000 121.760 > 85 103 Sb 0.37500000000000 0.81286472434590 0.37500000000000 121.760 > 85 104 Sb 0.87500000000000 0.81286472434590 0.37500000000000 121.760 > 85 105 Sb 0.31286472434590 0.12500000000000 0.62500000000000 121.760 > 89 106 Sb 0.81286472434590 0.12500000000000 0.62500000000000 121.760 > 89 107 Sb 0.31286472434590 0.62500000000000 0.62500000000000 121.760 > 89 108 Sb 0.81286472434590 0.62500000000000 0.62500000000000 121.760 > 89 109 Sb 0.37500000000000 0.43713527565410 0.87500000000000 121.760 > 93 110 Sb 0.87500000000000 0.43713527565410 0.87500000000000 121.760 > 93 111 Sb 0.37500000000000 0.93713527565410 0.87500000000000 121.760 > 93 112 Sb 0.87500000000000 0.93713527565410 0.87500000000000 121.760 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.7857613 0.0000000 0.0000000 0.0000000 9.7857613 0.0000000 0.0000000 0.0000000 10.4233232 -------------------------- Born effective charges -------------------------- 1 Ca 2.3857009 0.2193224 -0.2365116 0.1852749 2.1026817 -0.0129880 -0.2097247 0.0039787 2.3202019 2 Ca 2.1026817 -0.1852749 -0.0129880 -0.2193224 2.3857009 0.2365116 0.0039787 0.2097247 2.3202019 3 Ca 2.1026817 -0.1852749 0.0129880 -0.2193224 2.3857009 -0.2365116 -0.0039787 -0.2097247 2.3202019 4 Ca 2.1026817 0.1852749 0.0129880 0.2193224 2.3857009 0.2365116 -0.0039787 0.2097247 2.3202019 5 Ca 2.3857009 -0.2193224 0.2365116 -0.1852749 2.1026817 -0.0129880 0.2097247 0.0039787 2.3202019 6 Ca 2.3857009 -0.2193224 -0.2365116 -0.1852749 2.1026817 0.0129880 -0.2097247 -0.0039787 2.3202019 7 Ca 2.3857009 0.2193224 0.2365116 0.1852749 2.1026817 0.0129880 0.2097247 -0.0039787 2.3202019 8 Ca 2.1026817 0.1852749 -0.0129880 0.2193224 2.3857009 -0.2365116 0.0039787 -0.2097247 2.3202019 9 S -3.1476404 0.0602129 0.0000000 -0.0602129 -3.1476404 0.0000000 -0.0000000 0.0000000 -2.9305350 10 S -3.1476404 -0.0602129 0.0000000 0.0602129 -3.1476404 0.0000000 -0.0000000 0.0000000 -2.9305350 11 Sb -2.8641173 0.0000000 0.0000000 0.0000000 -2.9650075 -0.1282685 -0.0000000 0.0409607 -3.1751363 12 Sb -2.9650075 0.0000000 0.1282685 0.0000000 -2.8641173 0.0000000 -0.0409607 0.0000000 -3.1751363 13 Sb -2.8641173 0.0000000 0.0000000 0.0000000 -2.9650075 0.1282685 -0.0000000 -0.0409607 -3.1751363 14 Sb -2.9650075 0.0000000 -0.1282685 0.0000000 -2.8641173 0.0000000 0.0409607 0.0000000 -3.1751363 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.57, Number of G-points: 321, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/59) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 59 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 1.197 ( 0.000 -0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.542 ( -0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.692 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 -0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 5.543 ( 0.000 0.000 0.000) 0.000 5.543 ( 0.000 0.000 0.000) 0.000 5.764 ( -0.000 -0.000 0.000) 0.000 5.794 ( 0.000 -0.000 0.000) 0.000 5.847 ( 0.000 0.000 0.000) 0.000 5.902 ( 0.000 0.000 0.000) 0.000 5.902 ( -0.000 -0.000 0.000) 0.000 5.932 ( 0.000 -0.000 0.000) 0.000 6.168 ( 0.000 0.000 0.000) 0.000 6.184 ( 0.000 -0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 7.093 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/59) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 0.000 18.874 13.508) 23.210 0.460 ( 0.000 12.300 18.758) 22.431 0.736 ( 0.000 27.500 18.099) 32.922 1.243 ( -0.000 9.940 -14.887) 17.900 1.730 ( 0.000 -33.207 33.242) 46.986 2.015 ( 0.000 -6.293 11.771) 13.347 2.124 ( 0.000 0.127 3.836) 3.838 2.250 ( 0.000 8.135 13.217) 15.520 2.591 ( 0.000 -0.273 5.950) 5.956 2.618 ( 0.000 2.643 7.110) 7.585 2.695 ( -0.000 -0.802 -4.504) 4.575 2.744 ( -0.000 0.749 -3.999) 4.069 2.939 ( 0.000 -4.008 5.506) 6.810 3.029 ( 0.000 -4.409 1.456) 4.643 3.079 ( 0.000 2.201 1.324) 2.569 3.148 ( 0.000 2.753 0.521) 2.802 3.567 ( -0.000 -1.763 -2.024) 2.684 3.634 ( -0.000 3.867 -5.785) 6.959 3.785 ( -0.000 3.461 -4.802) 5.919 4.134 ( 0.000 -13.386 16.199) 21.015 4.403 ( -0.000 -2.939 -15.650) 15.923 4.435 ( -0.000 -0.681 -11.532) 11.552 4.494 ( -0.000 4.051 -12.579) 13.215 4.646 ( -0.000 -4.883 -0.849) 4.957 4.823 ( 0.000 -15.076 9.305) 17.717 5.106 ( 0.000 0.197 7.369) 7.372 5.173 ( 0.000 -0.616 4.900) 4.939 5.365 ( -0.000 0.283 -0.670) 0.727 5.512 ( -0.000 -0.912 -2.725) 2.874 5.522 ( -0.000 -1.635 -1.331) 2.108 5.585 ( -0.000 1.646 -4.742) 5.019 5.671 ( -0.000 2.510 -5.887) 6.399 5.762 ( -0.000 -8.075 0.120) 8.076 5.868 ( 0.000 -1.872 4.250) 4.644 5.937 ( 0.000 1.645 1.791) 2.432 6.012 ( 0.000 5.171 2.073) 5.571 6.164 ( -0.000 0.687 -2.160) 2.266 6.202 ( 0.000 2.618 2.209) 3.425 6.570 ( 0.000 -1.926 8.116) 8.342 6.731 ( 0.000 -0.747 0.724) 1.040 7.035 ( -0.000 5.348 -9.618) 11.005 7.149 ( -0.000 17.740 -15.057) 23.268 ======================= Grid point 2 (3/59) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -0.000 4.986 -2.864) 5.750 0.872 ( 0.000 14.671 14.382) 20.545 1.060 ( 0.000 7.511 11.042) 13.354 1.543 ( 0.000 26.696 3.148) 26.881 1.792 ( 0.000 -5.525 23.853) 24.484 2.086 ( 0.000 -3.630 5.946) 6.966 2.171 ( 0.000 -1.976 5.752) 6.082 2.464 ( 0.000 -0.386 3.262) 3.285 2.611 ( -0.000 2.127 -4.497) 4.975 2.677 ( 0.000 -0.276 11.859) 11.862 2.799 ( 0.000 1.675 7.383) 7.571 2.815 ( 0.000 3.092 12.986) 13.349 2.939 ( 0.000 -2.851 2.976) 4.122 2.991 ( 0.000 -2.365 0.678) 2.460 3.130 ( 0.000 2.212 0.996) 2.426 3.212 ( 0.000 0.847 6.036) 6.095 3.502 ( -0.000 -2.249 -2.638) 3.467 3.597 ( -0.000 1.778 -6.526) 6.764 3.714 ( -0.000 -0.166 -9.574) 9.576 4.135 ( -0.000 -1.974 -14.188) 14.324 4.193 ( 0.000 -2.238 4.849) 5.341 4.239 ( -0.000 -4.212 -11.514) 12.260 4.366 ( -0.000 2.992 -12.344) 12.701 4.544 ( -0.000 -4.924 -4.054) 6.378 4.676 ( -0.000 -10.054 -4.267) 10.922 5.149 ( 0.000 -6.568 2.033) 6.876 5.222 ( 0.000 0.290 3.123) 3.137 5.344 ( -0.000 -1.508 -2.808) 3.188 5.399 ( -0.000 -1.892 -2.085) 2.816 5.513 ( -0.000 -0.475 -0.811) 0.940 5.550 ( -0.000 -0.734 -2.445) 2.553 5.654 ( -0.000 2.158 -2.920) 3.631 5.741 ( 0.000 0.581 4.725) 4.761 5.827 ( -0.000 -3.827 -1.909) 4.277 6.011 ( 0.000 0.532 5.287) 5.314 6.069 ( -0.000 1.997 -0.796) 2.149 6.205 ( 0.000 4.790 2.557) 5.430 6.280 ( 0.000 4.100 1.842) 4.495 6.630 ( 0.000 -6.337 7.762) 10.020 6.716 ( -0.000 -2.406 -0.058) 2.407 7.009 ( -0.000 4.970 -4.294) 6.568 7.183 ( -0.000 9.739 -8.459) 12.900 ======================= Grid point 3 (4/59) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -0.000 3.369 -3.064) 4.554 1.186 ( 0.000 2.324 11.298) 11.535 1.341 ( 0.000 14.343 7.397) 16.138 1.785 ( 0.000 4.149 9.103) 10.004 1.987 ( -0.000 -5.418 -4.544) 7.071 2.202 ( 0.000 9.431 8.721) 12.845 2.286 ( 0.000 4.723 13.208) 14.027 2.416 ( -0.000 -1.765 -2.701) 3.226 2.616 ( -0.000 3.849 -2.554) 4.619 2.798 ( -0.000 -4.312 -0.688) 4.366 2.832 ( 0.000 -3.025 9.895) 10.347 2.960 ( 0.000 -3.080 5.101) 5.959 3.047 ( 0.000 3.288 10.634) 11.130 3.061 ( 0.000 1.928 7.543) 7.785 3.147 ( -0.000 0.771 -0.766) 1.087 3.352 ( 0.000 1.690 12.668) 12.780 3.476 ( -0.000 3.613 -1.501) 3.912 3.503 ( -0.000 1.179 -10.461) 10.528 3.540 ( -0.000 -4.926 -7.945) 9.348 3.945 ( -0.000 -3.640 -15.525) 15.946 4.018 ( -0.000 3.451 -9.721) 10.316 4.218 ( -0.000 -5.757 0.766) 5.808 4.283 ( -0.000 2.493 -5.631) 6.158 4.409 ( -0.000 -3.654 -7.282) 8.147 4.514 ( -0.000 -3.417 -0.387) 3.439 4.992 ( -0.000 -9.976 -4.223) 10.833 5.250 ( 0.000 -0.450 0.516) 0.684 5.308 ( 0.000 -0.334 0.494) 0.596 5.396 ( 0.000 0.372 0.512) 0.633 5.469 ( -0.000 -2.963 -0.950) 3.112 5.519 ( -0.000 0.600 -2.259) 2.337 5.666 ( 0.000 2.382 -0.409) 2.417 5.750 ( -0.000 -2.414 -1.313) 2.748 5.838 ( 0.000 2.756 2.951) 4.038 6.053 ( 0.000 1.273 0.840) 1.525 6.108 ( 0.000 -1.272 4.198) 4.386 6.308 ( 0.000 4.867 1.970) 5.250 6.357 ( 0.000 5.192 -0.234) 5.197 6.595 ( 0.000 -8.516 3.518) 9.214 6.668 ( -0.000 -3.103 -0.763) 3.196 7.055 ( 0.000 4.650 0.171) 4.653 7.189 ( -0.000 4.383 -5.343) 6.911 ======================= Grid point 4 (5/59) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 -0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 -0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 -0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.993 ( -0.000 0.000 -0.000) 0.000 3.031 ( 0.000 -0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.474 ( -0.000 0.000 -0.000) 0.000 3.514 ( 0.000 -0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 -0.000) 0.000 4.289 ( 0.000 -0.000 0.000) 0.000 4.299 ( -0.000 0.000 -0.000) 0.000 4.530 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.402 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.507 ( 0.000 0.000 0.000) 0.000 5.690 ( 0.000 0.000 0.000) 0.000 5.718 ( 0.000 -0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 6.087 ( 0.000 0.000 0.000) 0.000 6.111 ( 0.000 0.000 0.000) 0.000 6.372 ( -0.000 0.000 -0.000) 0.000 6.396 ( 0.000 0.000 0.000) 0.000 6.540 ( 0.000 -0.000 0.000) 0.000 6.635 ( 0.000 0.000 0.000) 0.000 7.101 ( 0.000 0.000 0.000) 0.000 7.174 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/59) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 1.869 1.869 5.939) 6.501 0.806 ( 9.036 9.036 17.914) 22.005 1.126 ( 11.719 11.719 -6.917) 17.958 1.210 ( 16.765 16.765 19.233) 30.530 1.903 ( -12.356 -12.356 19.273) 26.016 2.109 ( -1.684 -1.684 7.869) 8.221 2.194 ( 0.857 0.857 2.550) 2.823 2.458 ( -0.415 -0.415 8.578) 8.599 2.607 ( 0.578 0.578 -4.759) 4.829 2.682 ( -0.747 -0.747 10.157) 10.212 2.762 ( 1.487 1.487 9.105) 9.345 2.800 ( 2.955 2.955 12.261) 12.954 2.950 ( -3.279 -3.279 0.278) 4.646 3.043 ( 1.692 1.692 -0.245) 2.405 3.101 ( -0.437 -0.437 1.665) 1.775 3.197 ( -0.619 -0.619 6.542) 6.601 3.534 ( 0.362 0.362 -5.009) 5.035 3.560 ( 0.728 0.728 -5.367) 5.465 3.724 ( 1.227 1.227 -7.156) 7.363 4.144 ( -1.868 -1.868 -17.949) 18.142 4.190 ( -0.224 -0.224 -4.645) 4.655 4.295 ( -1.268 -1.268 -14.759) 14.867 4.337 ( -0.892 -0.892 -0.201) 1.277 4.598 ( -3.579 -3.579 -2.423) 5.611 4.770 ( -12.788 -12.788 -1.605) 18.156 5.193 ( -1.787 -1.787 5.841) 6.364 5.198 ( -3.225 -3.225 4.194) 6.196 5.363 ( 0.388 0.388 -3.519) 3.561 5.460 ( -2.554 -2.554 -4.383) 5.680 5.495 ( -1.629 -1.629 -1.480) 2.738 5.503 ( -0.442 -0.442 -2.158) 2.247 5.646 ( 2.834 2.834 -0.652) 4.060 5.805 ( 0.977 0.977 -1.193) 1.825 5.842 ( -1.619 -1.619 -0.528) 2.349 5.955 ( -0.577 -0.577 4.131) 4.211 6.043 ( 2.804 2.804 -0.679) 4.024 6.186 ( 5.545 5.545 -0.376) 7.851 6.249 ( 0.394 0.394 3.925) 3.965 6.693 ( 0.167 0.167 6.894) 6.898 6.745 ( -0.773 -0.773 2.294) 2.541 6.995 ( 9.753 9.753 -9.679) 16.851 7.047 ( 1.014 1.014 -4.065) 4.310 ======================= Grid point 11 (7/59) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -1.852 2.157 2.478) 3.772 1.125 ( 3.315 5.520 13.953) 15.366 1.298 ( 13.896 10.248 6.067) 18.301 1.619 ( 2.400 16.805 4.791) 17.639 2.075 ( 1.713 -2.301 12.585) 12.908 2.141 ( 2.039 -2.292 6.867) 7.521 2.252 ( -1.972 3.160 4.571) 5.896 2.432 ( -1.051 -2.186 -2.861) 3.751 2.589 ( 2.980 2.960 -1.487) 4.456 2.843 ( -2.165 -4.502 -0.704) 5.045 2.873 ( -1.443 -2.859 12.392) 12.799 2.942 ( -2.300 2.186 8.188) 8.782 3.016 ( 0.878 -0.207 7.455) 7.509 3.061 ( 3.382 2.991 3.204) 5.536 3.142 ( 0.500 0.864 4.567) 4.675 3.296 ( -1.634 2.421 6.464) 7.094 3.457 ( 3.419 1.592 -7.573) 8.460 3.490 ( 0.790 2.404 -6.868) 7.320 3.629 ( 1.102 -3.607 -2.637) 4.602 3.929 ( -4.137 -0.928 -11.349) 12.115 4.036 ( 1.806 -2.551 -14.158) 14.499 4.155 ( -0.230 6.498 -8.298) 10.542 4.367 ( -1.708 -6.401 8.004) 10.390 4.465 ( -0.697 -7.509 -7.202) 10.428 4.552 ( -8.332 -7.298 -4.163) 11.833 5.128 ( -2.532 -10.693 -2.401) 11.248 5.200 ( -5.774 -2.652 1.752) 6.590 5.331 ( -0.418 -0.007 -0.278) 0.502 5.375 ( -1.840 -2.342 -1.366) 3.277 5.436 ( -7.026 -0.610 -2.387) 7.446 5.537 ( 1.729 2.376 -0.184) 2.944 5.642 ( 2.952 -0.712 -0.113) 3.039 5.801 ( 1.617 -0.209 -2.357) 2.866 5.843 ( 4.411 3.544 0.101) 5.659 6.007 ( -2.002 1.383 1.784) 3.017 6.088 ( 1.642 4.063 0.508) 4.412 6.271 ( 4.479 4.618 1.368) 6.578 6.303 ( -0.346 2.024 1.925) 2.815 6.732 ( 2.481 -4.217 2.822) 5.648 6.742 ( 2.380 -4.766 1.837) 5.635 6.990 ( 2.969 4.753 -2.192) 6.017 7.076 ( -1.961 8.669 -5.175) 10.285 ======================= Grid point 12 (8/59) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 1.186 0.295 5.278) 5.418 1.256 ( -3.909 -3.306 3.109) 5.990 1.536 ( 10.937 10.963 7.565) 17.235 1.849 ( 1.542 5.010 0.307) 5.251 1.967 ( 5.040 -3.099 -3.205) 6.729 2.275 ( -1.104 2.223 0.191) 2.489 2.339 ( 0.263 1.410 -4.260) 4.495 2.439 ( 0.057 2.927 3.756) 4.762 2.647 ( 2.846 1.910 4.277) 5.481 2.755 ( -0.419 0.437 -3.636) 3.686 2.906 ( -1.237 -0.493 -2.159) 2.537 2.978 ( -0.308 -1.901 -3.741) 4.208 3.035 ( -2.269 -2.534 3.416) 4.821 3.146 ( -0.884 -0.609 2.971) 3.159 3.255 ( 3.757 1.027 1.627) 4.221 3.352 ( 1.764 3.225 0.492) 3.708 3.395 ( 2.160 8.179 -6.973) 10.963 3.569 ( 2.066 -3.182 3.097) 4.897 3.607 ( 0.436 -4.700 11.522) 12.452 3.716 ( -1.109 -1.889 -7.730) 8.034 3.978 ( -3.574 1.692 4.050) 5.660 4.125 ( -2.048 -1.085 -5.798) 6.245 4.250 ( -0.879 -2.649 -0.668) 2.869 4.369 ( -0.527 -4.612 -0.425) 4.662 4.516 ( -2.653 -0.528 4.128) 4.935 4.924 ( -2.535 -9.633 -3.493) 10.556 5.186 ( -6.321 -1.625 0.800) 6.575 5.301 ( -3.976 -2.049 -0.865) 4.556 5.361 ( -4.493 -0.149 0.030) 4.495 5.425 ( -6.926 1.056 -0.206) 7.009 5.532 ( 7.534 -0.521 -0.950) 7.612 5.673 ( 1.967 3.866 0.372) 4.354 5.760 ( 2.387 -1.463 -1.792) 3.325 5.882 ( 0.976 2.091 -0.736) 2.422 6.042 ( 1.247 2.937 -1.282) 3.439 6.140 ( 1.500 1.031 0.620) 1.923 6.315 ( 1.618 4.417 -2.793) 5.471 6.380 ( 1.271 3.653 2.251) 4.475 6.655 ( 4.160 -7.141 -0.700) 8.294 6.693 ( 3.641 -3.667 0.304) 5.176 7.062 ( -0.948 4.068 1.178) 4.340 7.120 ( -1.776 5.223 -1.876) 5.827 ======================= Grid point 13 (9/59) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.895 -4.905 5.404) 7.353 1.187 ( -3.546 -2.908 -5.917) 7.486 1.616 ( 8.914 -10.142 -4.066) 14.101 1.792 ( 4.437 2.610 -6.400) 8.213 1.955 ( 3.257 3.072 -2.190) 4.984 2.218 ( 2.350 2.937 -10.968) 11.595 2.355 ( -2.339 3.059 1.808) 4.254 2.469 ( 1.406 -6.093 0.154) 6.255 2.657 ( 1.284 -1.893 -0.109) 2.290 2.747 ( -0.011 3.829 -3.650) 5.290 2.827 ( -1.460 -1.788 -7.531) 7.877 2.906 ( -0.334 0.446 -4.476) 4.510 3.041 ( -2.428 -2.079 -6.642) 7.372 3.087 ( 0.179 0.801 -0.864) 1.192 3.213 ( 3.437 -4.045 -4.058) 6.681 3.351 ( 0.936 0.688 -11.944) 12.000 3.436 ( 1.092 4.918 -3.060) 5.894 3.520 ( -0.410 -1.549 7.155) 7.332 3.607 ( 4.071 -2.667 8.229) 9.560 3.886 ( -2.344 1.077 15.769) 15.979 4.064 ( -2.303 -4.344 8.517) 9.834 4.108 ( -3.224 4.301 2.542) 5.946 4.331 ( -0.487 0.704 6.984) 7.037 4.346 ( 0.109 0.867 7.138) 7.191 4.520 ( -1.192 -4.360 0.653) 4.567 4.875 ( -2.424 3.995 3.554) 5.871 5.177 ( -6.594 -0.901 0.142) 6.657 5.286 ( -4.465 0.939 0.231) 4.568 5.354 ( -5.322 0.119 -0.790) 5.381 5.439 ( -5.731 0.122 0.848) 5.794 5.531 ( 6.791 0.896 0.462) 6.865 5.693 ( -0.114 -1.468 -2.866) 3.222 5.743 ( 3.546 2.701 0.500) 4.485 5.888 ( 0.332 0.728 -1.226) 1.464 6.029 ( 1.124 1.655 -5.983) 6.309 6.132 ( 4.371 -1.084 -0.606) 4.544 6.322 ( 0.181 3.357 -5.308) 6.284 6.425 ( 0.558 -2.628 1.784) 3.225 6.573 ( 5.095 0.197 -2.477) 5.668 6.666 ( 3.291 0.173 0.007) 3.296 7.089 ( -0.562 -0.629 0.202) 0.867 7.189 ( -2.265 1.585 3.966) 4.835 ======================= Grid point 14 (10/59) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -2.299 -7.742 6.895) 10.619 1.003 ( -0.702 -5.813 -13.511) 14.725 1.368 ( 15.725 -10.464 -8.003) 20.514 1.609 ( 1.253 -0.882 -14.104) 14.187 2.001 ( 0.559 2.384 -9.768) 10.070 2.131 ( 3.710 -16.459 -3.277) 17.187 2.169 ( 4.868 -6.115 -4.607) 9.073 2.430 ( -1.896 1.958 1.258) 3.002 2.665 ( 0.534 -1.191 -4.932) 5.102 2.669 ( -0.099 -0.480 -4.761) 4.786 2.779 ( 0.202 2.481 -3.062) 3.946 2.842 ( -1.952 0.397 -9.018) 9.235 2.902 ( 0.810 1.174 -6.073) 6.238 3.018 ( 3.378 -2.483 -5.023) 6.542 3.142 ( -2.237 -1.571 -2.122) 3.461 3.225 ( -0.484 -2.237 -4.294) 4.865 3.467 ( 0.813 3.929 0.002) 4.013 3.582 ( -2.669 0.042 4.840) 5.527 3.756 ( 5.446 0.081 10.930) 12.212 4.058 ( -3.661 6.865 -4.660) 9.069 4.122 ( -1.218 0.525 8.722) 8.823 4.227 ( -2.516 -0.815 13.243) 13.504 4.413 ( -0.894 -4.395 12.014) 12.824 4.499 ( -0.330 1.121 4.863) 5.002 4.565 ( -0.654 4.334 9.890) 10.817 5.035 ( -1.574 7.698 3.831) 8.741 5.158 ( -6.700 -0.254 -1.811) 6.945 5.325 ( -1.597 2.405 1.371) 3.196 5.365 ( -4.328 1.986 1.586) 5.019 5.458 ( -4.591 0.606 1.757) 4.953 5.549 ( 0.356 0.067 -0.159) 0.395 5.630 ( -1.070 -1.021 -1.938) 2.438 5.791 ( 3.042 3.429 -0.121) 4.585 5.858 ( 6.434 -1.252 -2.877) 7.158 5.953 ( -3.358 1.403 -7.309) 8.165 6.113 ( 4.438 -0.941 0.186) 4.540 6.259 ( 0.762 -1.002 -5.815) 5.950 6.360 ( 0.331 -6.442 -0.531) 6.472 6.583 ( 5.588 5.860 -4.416) 9.223 6.688 ( 1.045 2.661 -0.716) 2.947 7.079 ( 1.280 -2.844 2.699) 4.125 7.252 ( -2.533 -2.889 6.793) 7.804 ======================= Grid point 15 (11/59) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 5.452 -10.563 -10.713) 16.002 0.689 ( 0.850 -13.572 -6.104) 14.906 1.190 ( 17.600 -4.415 -6.961) 19.435 1.432 ( 0.422 -1.862 -9.864) 10.047 1.606 ( 7.707 -29.952 -2.911) 31.065 1.905 ( -2.359 4.062 -15.142) 15.854 2.161 ( 2.706 -0.299 -2.350) 3.596 2.373 ( 1.806 -6.208 -6.753) 9.349 2.574 ( -0.330 1.548 -3.906) 4.214 2.661 ( 0.751 -1.671 -1.966) 2.687 2.704 ( 2.554 1.387 -0.974) 3.065 2.771 ( -0.730 -3.917 0.180) 3.988 2.881 ( -0.994 1.891 -2.214) 3.077 2.973 ( 1.765 4.029 -5.051) 6.698 3.091 ( -4.045 -0.614 -0.895) 4.188 3.173 ( 1.112 -1.963 -0.524) 2.316 3.543 ( 1.364 3.704 1.766) 4.324 3.639 ( -3.746 -1.105 5.340) 6.616 3.843 ( 2.299 -1.457 3.292) 4.271 3.983 ( -2.207 4.726 -12.670) 13.701 4.337 ( -1.583 3.508 13.460) 13.999 4.396 ( -3.291 4.612 7.779) 9.623 4.534 ( 0.031 -2.723 12.717) 13.006 4.579 ( -0.812 1.737 2.564) 3.202 4.710 ( -0.700 2.348 3.131) 3.976 5.092 ( -1.364 1.599 -3.888) 4.419 5.124 ( -4.710 -0.548 -3.324) 5.791 5.408 ( 2.496 1.177 3.113) 4.160 5.441 ( -1.728 5.683 3.881) 7.096 5.501 ( -2.723 0.706 1.233) 3.071 5.529 ( -7.357 0.031 0.284) 7.363 5.647 ( 0.528 3.424 1.253) 3.685 5.795 ( 4.829 0.559 -2.304) 5.379 5.836 ( 2.082 2.042 -1.841) 3.449 5.888 ( -4.493 -0.085 -2.832) 5.312 6.095 ( 1.730 -3.733 -0.403) 4.134 6.169 ( 2.882 0.572 -5.199) 5.971 6.261 ( 0.122 -5.560 -0.961) 5.644 6.588 ( 6.102 3.539 -4.683) 8.467 6.704 ( -1.522 1.326 -1.053) 2.277 7.091 ( 2.923 -0.849 2.716) 4.079 7.302 ( -1.775 -5.537 10.316) 11.841 ======================= Grid point 16 (12/59) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 12.277 -12.277 0.000) 17.362 0.460 ( 14.747 -14.747 0.000) 20.856 0.841 ( 24.962 -24.962 0.000) 35.302 1.250 ( 6.910 -6.910 0.000) 9.772 1.410 ( 5.482 -5.482 0.000) 7.753 1.841 ( -5.879 5.879 -0.000) 8.315 2.121 ( 1.827 -1.827 0.000) 2.584 2.214 ( 6.788 -6.788 0.000) 9.599 2.544 ( 0.149 -0.149 0.000) 0.210 2.598 ( 3.148 -3.148 0.000) 4.453 2.741 ( -0.192 0.192 -0.000) 0.272 2.773 ( -0.958 0.958 -0.000) 1.355 2.873 ( -1.032 1.032 -0.000) 1.459 2.978 ( -2.399 2.399 -0.000) 3.392 3.111 ( -2.246 2.246 -0.000) 3.176 3.136 ( 2.602 -2.602 0.000) 3.679 3.585 ( -0.588 0.588 -0.000) 0.831 3.704 ( -1.399 1.399 -0.000) 1.978 3.823 ( -0.224 0.224 -0.000) 0.317 3.912 ( 0.187 -0.187 0.000) 0.264 4.472 ( -2.549 2.549 -0.000) 3.605 4.535 ( -2.640 2.640 -0.000) 3.733 4.617 ( -3.360 3.360 -0.000) 4.752 4.620 ( 1.926 -1.926 0.000) 2.724 4.721 ( -0.564 0.564 -0.000) 0.798 5.053 ( 1.173 -1.173 0.000) 1.659 5.090 ( -2.129 2.129 -0.000) 3.011 5.421 ( 2.811 -2.811 0.000) 3.976 5.505 ( -0.904 0.904 -0.000) 1.279 5.533 ( -1.413 1.413 -0.000) 1.999 5.571 ( -4.752 4.752 -0.000) 6.720 5.734 ( -2.526 2.526 -0.000) 3.573 5.789 ( -0.556 0.556 -0.000) 0.786 5.841 ( -2.485 2.485 -0.000) 3.515 5.872 ( 0.909 -0.909 0.000) 1.285 6.005 ( 4.117 -4.117 0.000) 5.823 6.152 ( -0.988 0.988 -0.000) 1.397 6.200 ( 2.049 -2.049 0.000) 2.898 6.563 ( 2.625 -2.625 0.000) 3.713 6.710 ( -1.295 1.295 -0.000) 1.831 7.105 ( 0.825 -0.825 0.000) 1.167 7.368 ( -0.027 0.027 -0.000) 0.038 ======================= Grid point 19 (13/59) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 1.024 1.024 8.405) 8.529 1.248 ( -3.921 -3.921 4.914) 7.409 1.576 ( 12.518 12.518 5.290) 18.476 1.747 ( 8.777 8.777 3.743) 12.965 2.140 ( -1.883 -1.883 -4.033) 4.833 2.167 ( 0.763 0.763 -0.503) 1.190 2.340 ( 3.235 3.235 1.326) 4.764 2.419 ( 0.705 0.705 0.264) 1.031 2.659 ( 2.693 2.693 5.731) 6.881 2.756 ( -1.182 -1.182 -4.293) 4.607 2.869 ( 0.489 0.489 -12.717) 12.736 2.998 ( -2.648 -2.648 2.400) 4.448 3.066 ( -1.394 -1.394 1.845) 2.700 3.119 ( -0.953 -0.953 8.617) 8.722 3.307 ( 3.169 3.169 -0.561) 4.516 3.316 ( 4.655 4.655 -2.760) 7.138 3.349 ( 3.878 3.878 -0.453) 5.503 3.612 ( -1.048 -1.048 11.699) 11.792 3.659 ( -0.867 -0.867 3.960) 4.145 3.718 ( -1.482 -1.482 -9.546) 9.773 3.925 ( -2.117 -2.117 1.463) 3.332 4.109 ( 0.620 0.620 -2.598) 2.742 4.286 ( -6.771 -6.771 -2.938) 10.016 4.406 ( -2.907 -2.907 -3.457) 5.371 4.485 ( -2.204 -2.204 7.949) 8.538 4.999 ( -9.217 -9.217 -4.610) 13.825 5.150 ( -4.041 -4.041 1.728) 5.970 5.287 ( -3.255 -3.255 -1.461) 4.830 5.307 ( -4.283 -4.283 -2.122) 6.418 5.363 ( -1.433 -1.433 1.290) 2.403 5.589 ( 3.564 3.564 0.702) 5.089 5.674 ( 2.619 2.619 -0.928) 3.818 5.785 ( 0.587 0.587 -2.414) 2.552 5.850 ( -0.333 -0.333 -2.124) 2.176 6.051 ( 5.287 5.287 -0.079) 7.478 6.129 ( 4.800 4.800 -1.669) 6.990 6.316 ( 0.058 0.058 1.088) 1.092 6.348 ( 4.260 4.260 0.247) 6.030 6.760 ( -1.901 -1.901 -0.851) 2.820 6.767 ( -1.197 -1.197 -0.236) 1.710 7.011 ( 2.699 2.699 -0.224) 3.823 7.042 ( 3.671 3.671 -0.583) 5.224 ======================= Grid point 20 (14/59) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 1.391 -2.514 8.169) 8.659 1.178 ( -6.688 -6.134 -2.806) 9.499 1.740 ( 8.089 4.804 -2.732) 9.797 1.852 ( 4.376 4.844 -7.257) 9.762 2.031 ( 8.284 -2.646 -0.095) 8.696 2.223 ( -0.027 3.527 -1.479) 3.825 2.296 ( 4.734 1.309 -5.235) 7.179 2.454 ( -1.442 5.198 -0.906) 5.470 2.668 ( -0.372 0.723 -3.791) 3.877 2.723 ( -0.330 3.657 -9.642) 10.318 2.780 ( 2.111 0.744 -1.004) 2.453 2.936 ( -3.597 -3.363 -3.953) 6.315 3.041 ( -0.839 0.116 -2.712) 2.842 3.128 ( 0.764 -5.652 -1.003) 5.791 3.273 ( 1.622 0.940 -3.395) 3.878 3.372 ( 3.580 2.655 -1.438) 4.683 3.440 ( 3.092 -1.490 -7.803) 8.525 3.509 ( -0.302 2.538 2.771) 3.770 3.664 ( 1.845 -0.264 1.837) 2.617 3.853 ( -3.628 -1.527 12.510) 13.115 4.022 ( -3.376 -0.209 11.444) 11.933 4.082 ( -5.157 -5.552 7.908) 10.952 4.306 ( 0.515 0.978 9.700) 9.763 4.361 ( 0.094 -0.566 2.273) 2.344 4.558 ( -1.138 -2.663 5.899) 6.572 4.823 ( -7.737 -6.325 -0.940) 10.037 5.132 ( -3.366 -2.085 1.562) 4.256 5.216 ( -4.598 -2.956 -1.010) 5.559 5.264 ( -6.295 0.230 -1.553) 6.488 5.370 ( -4.240 -1.206 2.111) 4.887 5.612 ( 4.983 0.834 -1.984) 5.428 5.693 ( 1.744 2.375 -3.437) 4.527 5.763 ( 1.965 0.044 -0.459) 2.019 5.821 ( -4.032 1.663 -1.988) 4.794 6.086 ( 9.325 3.110 -5.211) 11.126 6.172 ( 3.801 6.682 -3.631) 8.502 6.314 ( 3.763 -0.687 -0.756) 3.899 6.417 ( 0.392 4.127 1.108) 4.291 6.670 ( 2.053 -4.850 -3.434) 6.287 6.722 ( 0.120 -2.383 -1.779) 2.976 7.072 ( 1.173 2.354 1.983) 3.294 7.114 ( -0.731 4.430 2.709) 5.243 ======================= Grid point 21 (15/59) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 1.354 -8.015 7.911) 11.342 1.049 ( -2.739 -4.126 -5.704) 7.554 1.569 ( 4.869 -3.007 -17.843) 18.738 1.752 ( 4.150 -0.220 -11.041) 11.797 2.035 ( 12.450 -2.513 -2.946) 13.038 2.172 ( 6.018 3.009 -1.199) 6.835 2.356 ( -1.383 2.856 2.008) 3.755 2.475 ( -0.027 -5.452 -2.152) 5.862 2.629 ( -1.068 0.410 -6.682) 6.779 2.674 ( 0.802 -0.671 -4.021) 4.155 2.742 ( -0.409 7.873 -2.223) 8.191 2.841 ( -0.994 -1.494 -5.441) 5.729 2.922 ( 0.566 -8.268 -4.424) 9.394 3.091 ( -0.201 0.392 -0.667) 0.799 3.161 ( 2.258 -4.740 -7.303) 8.994 3.266 ( 1.277 -2.790 -4.459) 5.413 3.438 ( 2.594 2.110 -0.148) 3.347 3.546 ( -2.510 0.119 1.634) 2.997 3.790 ( 4.056 7.427 4.785) 9.721 3.930 ( -4.014 2.092 -2.125) 5.001 4.116 ( -3.123 -4.051 12.135) 13.168 4.182 ( -6.822 -3.264 11.031) 13.375 4.452 ( 1.601 -0.503 10.882) 11.010 4.507 ( -0.071 0.578 12.960) 12.973 4.545 ( 1.036 -3.900 5.794) 7.061 4.888 ( -6.207 6.286 7.162) 11.373 5.108 ( -2.472 -2.459 -1.039) 3.638 5.216 ( -6.211 2.494 2.058) 7.003 5.261 ( -5.465 1.615 -0.730) 5.745 5.385 ( -6.264 -0.931 2.470) 6.798 5.576 ( 1.411 -1.044 -3.490) 3.906 5.631 ( -0.595 -0.461 -4.461) 4.525 5.781 ( 2.240 3.697 -2.794) 5.147 5.837 ( -1.461 3.303 -2.129) 4.192 6.015 ( 8.890 0.010 -7.116) 11.388 6.192 ( 3.888 3.129 -4.080) 6.446 6.285 ( 5.459 -0.832 -1.639) 5.760 6.447 ( 0.219 -3.692 0.667) 3.758 6.593 ( 2.973 1.673 -2.874) 4.461 6.673 ( -0.261 0.279 -2.791) 2.817 7.117 ( 1.507 -0.284 2.731) 3.132 7.214 ( -2.344 2.426 4.607) 5.710 ======================= Grid point 22 (16/59) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 3.344 -9.123 8.063) 12.626 0.881 ( 5.782 -8.241 -7.059) 12.296 1.302 ( 3.469 -1.743 -15.093) 15.584 1.612 ( 3.648 -0.333 -7.047) 7.942 1.898 ( 13.200 -4.530 -7.354) 15.775 2.184 ( 4.030 -11.289 -2.063) 12.163 2.197 ( 6.159 -14.380 -1.984) 15.769 2.429 ( -0.772 1.194 0.239) 1.442 2.548 ( 0.099 0.728 -1.562) 1.726 2.686 ( 1.284 2.741 -2.177) 3.728 2.717 ( 0.633 0.027 -6.672) 6.702 2.770 ( 0.952 -2.627 -0.810) 2.909 2.888 ( 1.083 4.771 0.590) 4.928 3.006 ( 3.888 -5.927 -3.913) 8.097 3.044 ( -3.943 -2.682 -3.039) 5.655 3.209 ( 0.469 -1.587 -0.033) 1.655 3.497 ( 1.084 4.789 1.753) 5.214 3.579 ( -5.088 -0.202 4.129) 6.556 3.827 ( -3.499 3.723 -11.132) 12.249 3.971 ( 6.328 2.516 3.379) 7.602 4.225 ( -9.053 1.915 4.743) 10.398 4.299 ( -2.841 0.752 11.319) 11.694 4.560 ( 1.135 0.173 4.116) 4.273 4.585 ( 0.125 -2.697 11.156) 11.478 4.696 ( 0.892 0.436 7.378) 7.445 5.048 ( -1.707 0.740 -0.298) 1.884 5.062 ( -4.151 1.525 1.688) 4.733 5.306 ( -6.456 4.883 2.445) 8.455 5.325 ( -4.156 6.166 3.637) 8.277 5.411 ( -6.188 0.173 2.466) 6.663 5.509 ( -0.625 -1.243 -2.358) 2.738 5.591 ( -1.821 1.672 -3.488) 4.275 5.774 ( 0.210 3.765 -6.550) 7.558 5.831 ( -2.007 2.487 -3.343) 4.625 5.940 ( 8.720 -1.882 -1.763) 9.093 6.158 ( 2.102 -0.822 -2.861) 3.644 6.249 ( 6.890 -1.881 -1.091) 7.225 6.360 ( 1.280 -6.938 -0.498) 7.072 6.608 ( 3.440 3.659 -2.091) 5.441 6.657 ( -2.048 1.728 -2.135) 3.426 7.137 ( 1.597 -1.339 2.005) 2.893 7.300 ( -2.371 0.683 5.018) 5.592 ======================= Grid point 23 (17/59) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 11.215 -11.215 0.000) 15.861 0.793 ( 9.610 -9.610 0.000) 13.591 1.141 ( 3.727 -3.727 0.000) 5.270 1.599 ( 1.503 -1.503 0.000) 2.126 1.751 ( 5.489 -5.489 0.000) 7.762 1.794 ( 24.551 -24.551 0.000) 34.721 2.160 ( 0.817 -0.817 0.000) 1.155 2.381 ( 4.316 -4.316 0.000) 6.104 2.556 ( 1.203 -1.203 0.000) 1.701 2.677 ( 1.978 -1.978 0.000) 2.798 2.703 ( -3.853 3.853 -0.000) 5.449 2.751 ( 0.027 -0.027 0.000) 0.038 2.887 ( 3.587 -3.587 0.000) 5.072 2.951 ( 0.521 -0.521 0.000) 0.737 3.018 ( -4.051 4.051 -0.000) 5.729 3.192 ( 1.372 -1.372 0.000) 1.940 3.556 ( -1.555 1.555 -0.000) 2.199 3.664 ( -2.362 2.362 -0.000) 3.340 3.753 ( -3.465 3.465 -0.000) 4.900 3.975 ( 3.899 -3.899 0.000) 5.515 4.339 ( -8.135 8.135 -0.000) 11.504 4.425 ( -2.775 2.775 -0.000) 3.924 4.580 ( -0.168 0.168 -0.000) 0.238 4.676 ( 1.105 -1.105 0.000) 1.562 4.711 ( 0.687 -0.687 0.000) 0.971 5.030 ( -1.559 1.559 -0.000) 2.204 5.082 ( 0.582 -0.582 0.000) 0.823 5.420 ( -6.469 6.469 -0.000) 9.149 5.428 ( -5.066 5.066 -0.000) 7.165 5.463 ( -0.929 0.929 -0.000) 1.313 5.488 ( -0.313 0.313 -0.000) 0.443 5.603 ( -5.185 5.185 -0.000) 7.332 5.751 ( -1.638 1.638 -0.000) 2.316 5.850 ( -2.527 2.527 -0.000) 3.574 5.887 ( 4.615 -4.615 0.000) 6.527 6.107 ( 2.906 -2.906 0.000) 4.109 6.197 ( 4.176 -4.176 0.000) 5.905 6.279 ( 3.705 -3.705 0.000) 5.240 6.620 ( 1.167 -1.167 0.000) 1.650 6.662 ( -2.124 2.124 -0.000) 3.004 7.134 ( 1.199 -1.199 0.000) 1.696 7.354 ( -1.161 1.161 -0.000) 1.641 ======================= Grid point 28 (18/59) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -1.525 -1.525 8.519) 8.787 1.046 ( -5.135 -5.135 -2.179) 7.582 1.659 ( 2.178 2.178 -16.964) 17.241 1.714 ( 1.459 1.459 -16.737) 16.864 2.175 ( 5.128 5.128 3.723) 8.152 2.306 ( 2.564 2.564 5.125) 6.278 2.325 ( 3.127 3.127 -3.507) 5.644 2.383 ( 4.078 4.078 -4.907) 7.572 2.615 ( 1.457 1.457 -3.911) 4.421 2.639 ( 0.942 0.942 -3.251) 3.513 2.774 ( -0.903 -0.903 -3.355) 3.589 2.784 ( -2.629 -2.629 -8.105) 8.917 3.012 ( -0.809 -0.809 -0.585) 1.286 3.086 ( -3.914 -3.914 -2.167) 5.944 3.220 ( 0.923 0.923 -5.214) 5.375 3.315 ( -1.416 -1.416 -6.137) 6.455 3.465 ( 3.145 3.145 1.283) 4.629 3.520 ( 0.313 0.313 -0.154) 0.468 3.730 ( 3.963 3.963 0.243) 5.609 3.884 ( -2.406 -2.406 0.009) 3.402 4.140 ( -4.996 -4.996 11.986) 13.914 4.146 ( -5.751 -5.751 12.830) 15.190 4.480 ( 1.103 1.103 11.954) 12.055 4.481 ( 2.181 2.181 11.145) 11.564 4.656 ( -0.574 -0.574 9.433) 9.468 4.727 ( -5.106 -5.106 4.539) 8.529 5.136 ( -0.707 -0.707 2.654) 2.836 5.158 ( -2.387 -2.387 -1.770) 3.811 5.180 ( -2.174 -2.174 -0.130) 3.077 5.341 ( -4.360 -4.360 2.447) 6.633 5.598 ( 0.387 0.387 -4.360) 4.394 5.627 ( -1.162 -1.162 -5.867) 6.093 5.766 ( 2.745 2.745 -4.281) 5.779 5.802 ( 2.100 2.100 -1.176) 3.194 6.122 ( 4.494 4.494 -7.209) 9.611 6.140 ( 5.454 5.454 -5.590) 9.525 6.391 ( 2.357 2.357 2.078) 3.928 6.428 ( 1.751 1.751 0.047) 2.477 6.623 ( -1.867 -1.867 -3.285) 4.215 6.663 ( -1.979 -1.979 -3.357) 4.371 7.145 ( 1.747 1.747 3.651) 4.409 7.155 ( 1.437 1.437 3.148) 3.747 ======================= Grid point 30 (19/59) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 2.245 -4.367 7.209) 8.722 1.030 ( 1.468 -4.506 5.891) 7.561 1.399 ( 4.880 -3.310 -16.410) 17.437 1.536 ( -3.954 5.019 -16.776) 17.952 2.203 ( 8.538 -1.710 -2.948) 9.193 2.254 ( 9.067 -6.022 -1.283) 10.960 2.338 ( -2.077 3.875 -1.169) 4.549 2.448 ( -0.313 -0.944 0.070) 0.997 2.579 ( 1.512 -2.479 0.148) 2.908 2.627 ( -0.574 2.965 -3.124) 4.346 2.715 ( 0.800 1.682 -3.262) 3.756 2.766 ( -2.595 4.746 0.693) 5.453 2.937 ( 3.040 -7.527 0.018) 8.117 3.024 ( -3.267 -1.255 -2.669) 4.402 3.165 ( 4.554 -4.158 -1.697) 6.396 3.234 ( 0.081 -0.730 -2.060) 2.187 3.489 ( 3.434 0.193 -0.005) 3.440 3.533 ( -1.682 -0.197 2.522) 3.038 3.732 ( -0.905 0.716 -8.554) 8.631 3.888 ( -5.371 10.129 -0.569) 11.479 4.192 ( -2.868 -8.149 7.311) 11.317 4.258 ( -3.877 -0.570 10.405) 11.119 4.589 ( 2.908 -0.062 3.513) 4.561 4.617 ( 0.374 -0.141 6.177) 6.190 4.731 ( 2.731 -3.676 10.866) 11.792 4.893 ( -8.287 6.740 8.654) 13.748 5.085 ( 1.873 -3.777 -0.614) 4.261 5.185 ( -4.636 1.724 1.347) 5.127 5.218 ( -0.637 3.943 3.958) 5.623 5.319 ( -7.139 -2.411 1.857) 7.761 5.527 ( 0.555 -1.206 -4.029) 4.242 5.554 ( -1.344 0.864 -4.765) 5.026 5.738 ( 1.748 2.989 -5.964) 6.896 5.775 ( -0.801 1.824 -5.842) 6.172 6.075 ( 7.692 -0.327 -2.338) 8.046 6.157 ( 1.067 3.997 -3.291) 5.287 6.386 ( 6.600 -3.027 0.484) 7.277 6.456 ( 0.362 -2.470 0.368) 2.523 6.576 ( -1.214 1.261 -1.516) 2.316 6.609 ( -2.173 1.031 -2.710) 3.624 7.180 ( 2.407 -1.140 2.076) 3.377 7.240 ( -1.770 3.140 2.893) 4.622 ======================= Grid point 31 (20/59) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 9.162 -9.162 0.000) 12.957 1.018 ( 6.715 -6.715 0.000) 9.497 1.231 ( 2.745 -2.745 0.000) 3.882 1.478 ( -6.172 6.172 -0.000) 8.729 2.089 ( 13.509 -13.509 0.000) 19.105 2.173 ( 1.048 -1.048 0.000) 1.482 2.332 ( 11.795 -11.795 0.000) 16.681 2.382 ( -3.671 3.671 -0.000) 5.192 2.611 ( -1.690 1.690 -0.000) 2.390 2.643 ( 3.866 -3.866 0.000) 5.467 2.666 ( -3.178 3.178 -0.000) 4.495 2.800 ( 3.056 -3.056 0.000) 4.322 2.897 ( -1.686 1.686 -0.000) 2.385 2.979 ( 0.817 -0.817 0.000) 1.155 3.065 ( 6.701 -6.701 0.000) 9.477 3.219 ( 0.723 -0.723 0.000) 1.023 3.507 ( -1.486 1.486 -0.000) 2.101 3.596 ( -0.477 0.477 -0.000) 0.674 3.644 ( -4.643 4.643 -0.000) 6.566 4.067 ( -11.234 11.234 -0.000) 15.887 4.118 ( 6.008 -6.008 0.000) 8.497 4.358 ( -2.444 2.444 -0.000) 3.457 4.598 ( 1.406 -1.406 0.000) 1.988 4.671 ( -0.539 0.539 -0.000) 0.763 4.762 ( 2.141 -2.141 0.000) 3.027 5.038 ( 2.383 -2.383 0.000) 3.370 5.041 ( -4.966 4.966 -0.000) 7.023 5.234 ( -4.512 4.512 -0.000) 6.381 5.309 ( -3.211 3.211 -0.000) 4.541 5.361 ( -5.239 5.239 -0.000) 7.409 5.489 ( 0.320 -0.320 0.000) 0.453 5.523 ( -1.259 1.259 -0.000) 1.780 5.710 ( -1.020 1.020 -0.000) 1.442 5.766 ( -2.950 2.950 -0.000) 4.171 6.029 ( 4.857 -4.857 0.000) 6.869 6.159 ( 0.578 -0.578 0.000) 0.818 6.333 ( 5.054 -5.054 0.000) 7.148 6.397 ( 4.437 -4.437 0.000) 6.275 6.594 ( -2.751 2.751 -0.000) 3.890 6.619 ( -1.297 1.297 -0.000) 1.834 7.173 ( 1.665 -1.665 0.000) 2.354 7.302 ( -2.468 2.468 -0.000) 3.490 ======================= Grid point 39 (21/59) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.730 -0.730 0.000) 1.033 1.124 ( -0.730 0.730 -0.000) 1.033 1.311 ( 4.701 -4.701 0.000) 6.648 1.311 ( -4.701 4.701 -0.000) 6.648 2.238 ( 3.589 -3.589 0.000) 5.076 2.238 ( -3.589 3.589 -0.000) 5.076 2.416 ( 6.065 -6.065 0.000) 8.577 2.416 ( -6.065 6.065 -0.000) 8.577 2.586 ( 0.323 -0.323 0.000) 0.457 2.586 ( -0.323 0.323 -0.000) 0.457 2.745 ( 3.464 -3.464 0.000) 4.899 2.745 ( -3.464 3.464 -0.000) 4.899 2.969 ( 2.028 -2.028 0.000) 2.868 2.969 ( -2.028 2.028 -0.000) 2.868 3.205 ( 2.589 -2.589 0.000) 3.661 3.205 ( -2.589 2.589 -0.000) 3.661 3.522 ( 3.142 -3.142 0.000) 4.443 3.522 ( -3.142 3.142 -0.000) 4.443 3.745 ( 10.652 -10.652 0.000) 15.064 3.745 ( -10.652 10.652 -0.000) 15.064 4.269 ( 4.361 -4.361 0.000) 6.168 4.269 ( -4.361 4.361 -0.000) 6.168 4.645 ( 1.560 -1.560 0.000) 2.206 4.645 ( -1.560 1.560 -0.000) 2.206 4.861 ( 5.730 -5.730 0.000) 8.103 4.861 ( -5.730 5.730 -0.000) 8.103 5.142 ( 4.138 -4.138 0.000) 5.851 5.142 ( -4.138 4.138 -0.000) 5.851 5.265 ( 0.501 -0.501 0.000) 0.709 5.265 ( -0.501 0.501 -0.000) 0.709 5.501 ( 0.518 -0.518 0.000) 0.732 5.501 ( -0.518 0.518 -0.000) 0.732 5.708 ( 1.011 -1.011 0.000) 1.430 5.708 ( -1.011 1.011 -0.000) 1.430 6.133 ( 2.447 -2.447 0.000) 3.461 6.133 ( -2.447 2.447 -0.000) 3.461 6.452 ( 2.520 -2.520 0.000) 3.563 6.452 ( -2.520 2.520 -0.000) 3.563 6.560 ( 1.999 -1.999 0.000) 2.828 6.560 ( -1.999 1.999 -0.000) 2.828 7.230 ( 2.462 -2.462 0.000) 3.481 7.230 ( -2.462 2.462 -0.000) 3.481 ======================= Grid point 78 (22/59) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 4.497 4.497 -4.182) 7.611 0.959 ( 3.233 3.233 15.040) 15.720 1.511 ( 14.454 14.454 -0.841) 20.459 1.541 ( 0.705 0.705 14.862) 14.896 1.927 ( 17.676 17.676 13.709) 28.510 2.061 ( -1.222 -1.222 11.326) 11.457 2.222 ( 1.078 1.078 1.662) 2.255 2.425 ( -1.878 -1.878 -1.037) 2.851 2.661 ( -1.136 -1.136 11.961) 12.068 2.661 ( 2.998 2.998 -2.032) 4.702 2.805 ( 1.403 1.403 8.489) 8.718 2.808 ( -2.993 -2.993 1.786) 4.594 2.924 ( 1.199 1.199 5.725) 5.971 3.068 ( -0.496 -0.496 4.663) 4.715 3.086 ( 1.093 1.093 6.198) 6.388 3.193 ( 0.590 0.590 2.177) 2.331 3.527 ( -2.500 -2.500 -2.444) 4.299 3.538 ( -0.233 -0.233 -2.098) 2.124 3.804 ( 4.230 4.230 -10.588) 12.161 4.092 ( -1.660 -1.660 -17.557) 17.714 4.104 ( -5.124 -5.124 12.325) 14.298 4.212 ( -4.884 -4.884 -11.462) 13.382 4.361 ( 2.310 2.310 -12.544) 12.963 4.513 ( -2.053 -2.053 -4.888) 5.685 4.591 ( -2.450 -2.450 -10.524) 11.080 5.093 ( -5.384 -5.384 -0.878) 7.665 5.100 ( -3.038 -3.038 2.505) 4.973 5.325 ( -3.823 -3.823 -3.371) 6.371 5.372 ( -4.840 -4.840 -2.760) 7.380 5.387 ( -2.868 -2.868 -2.471) 4.749 5.529 ( 1.132 1.132 2.920) 3.330 5.652 ( -0.993 -0.993 1.873) 2.341 5.845 ( 0.756 0.756 -1.101) 1.534 5.880 ( 0.603 0.603 1.162) 1.441 5.944 ( 2.770 2.770 6.551) 7.633 6.137 ( 3.960 3.960 0.189) 5.603 6.283 ( 2.506 2.506 4.809) 5.973 6.287 ( 2.622 2.622 0.801) 3.793 6.698 ( -0.260 -0.260 4.475) 4.490 6.710 ( -1.838 -1.838 2.994) 3.965 7.083 ( 1.441 1.441 -3.419) 3.981 7.176 ( 3.342 3.342 -8.939) 10.112 ======================= Grid point 79 (23/59) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 2.921 5.477 0.129) 6.209 1.120 ( -3.997 -1.361 7.331) 8.460 1.665 ( 15.561 7.382 4.737) 17.863 1.796 ( 1.867 8.600 9.382) 12.863 2.091 ( 6.121 -5.292 -1.104) 8.166 2.234 ( 0.240 4.604 3.037) 5.521 2.357 ( 4.621 6.638 6.564) 10.416 2.383 ( -0.161 1.826 1.780) 2.555 2.668 ( 2.140 0.950 -1.067) 2.573 2.772 ( -0.503 -0.124 -0.815) 0.966 2.799 ( -2.684 -2.813 9.926) 10.660 2.931 ( -0.644 -2.094 7.739) 8.043 2.982 ( -2.662 -0.173 7.098) 7.583 3.099 ( -0.325 -0.444 -3.293) 3.339 3.219 ( 4.632 3.561 10.415) 11.942 3.342 ( 1.321 3.583 12.671) 13.234 3.480 ( 0.039 -1.369 -0.579) 1.487 3.509 ( 0.666 0.410 -2.475) 2.595 3.674 ( 6.254 1.037 -12.113) 13.672 3.865 ( -3.008 -1.099 -13.970) 14.333 3.991 ( -3.785 -1.177 -11.848) 12.493 4.131 ( -6.548 -7.783 1.474) 10.277 4.277 ( 1.153 4.585 -7.220) 8.630 4.397 ( -0.766 -4.101 -5.906) 7.231 4.458 ( -2.419 1.161 -2.618) 3.749 4.922 ( -6.326 -10.048 -5.252) 12.983 5.102 ( -3.806 -0.293 0.911) 3.925 5.247 ( -4.726 -4.484 -1.321) 6.647 5.291 ( -4.822 -1.798 -0.099) 5.147 5.350 ( -5.933 -0.059 -1.367) 6.089 5.600 ( 2.769 2.011 2.975) 4.534 5.678 ( 1.977 0.514 2.971) 3.606 5.815 ( 1.474 -1.402 -2.150) 2.959 5.870 ( -2.863 -0.982 -1.439) 3.352 6.083 ( 7.003 3.923 5.676) 9.831 6.193 ( 6.608 2.702 0.270) 7.144 6.334 ( 1.485 2.555 1.602) 3.361 6.376 ( 0.991 3.500 1.407) 3.900 6.689 ( 1.889 -5.344 2.699) 6.278 6.721 ( 0.341 -2.560 1.411) 2.943 7.065 ( 1.328 2.330 -1.999) 3.345 7.141 ( -1.262 3.307 -4.749) 5.924 ======================= Grid point 80 (24/59) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 3.709 -0.000 -0.000) 3.709 1.150 ( -7.057 -0.000 -0.000) 7.057 1.802 ( 12.102 -0.000 -0.000) 12.102 1.895 ( 7.043 -0.000 -0.000) 7.043 2.045 ( 4.809 -0.000 -0.000) 4.809 2.273 ( -2.681 -0.000 -0.000) 2.681 2.367 ( 2.897 -0.000 0.000) 2.897 2.452 ( -1.509 -0.000 -0.000) 1.509 2.692 ( 1.363 -0.000 -0.000) 1.363 2.786 ( 2.460 0.000 -0.000) 2.460 2.850 ( -3.464 -0.000 -0.000) 3.464 2.988 ( 0.294 -0.000 0.000) 0.294 2.989 ( 0.779 0.000 -0.000) 0.779 3.107 ( -3.449 -0.000 -0.000) 3.449 3.338 ( 6.007 -0.000 -0.000) 6.007 3.403 ( 3.011 -0.000 -0.000) 3.011 3.518 ( 0.356 -0.000 0.000) 0.356 3.548 ( 0.909 0.000 -0.000) 0.909 3.595 ( 4.994 -0.000 0.000) 4.994 3.680 ( -1.140 -0.000 -0.000) 1.140 3.950 ( -4.491 -0.000 -0.000) 4.491 3.997 ( -7.824 -0.000 -0.000) 7.824 4.292 ( 0.387 0.000 -0.000) 0.387 4.302 ( 0.613 -0.000 -0.000) 0.613 4.488 ( -2.461 -0.000 -0.000) 2.461 4.783 ( -7.456 -0.000 -0.000) 7.456 5.109 ( -2.510 -0.000 -0.000) 2.510 5.201 ( -5.743 -0.000 -0.000) 5.743 5.283 ( -5.962 -0.000 -0.000) 5.962 5.341 ( -6.248 -0.000 -0.000) 6.248 5.633 ( 6.164 -0.000 -0.000) 6.164 5.745 ( 1.088 -0.000 -0.000) 1.088 5.754 ( 1.815 0.000 0.000) 1.815 5.847 ( -4.921 -0.000 -0.000) 4.921 6.161 ( 9.535 -0.000 -0.000) 9.535 6.209 ( 6.648 -0.000 -0.000) 6.648 6.372 ( 0.490 -0.000 0.000) 0.490 6.410 ( 0.546 0.000 -0.000) 0.546 6.662 ( 2.862 -0.000 -0.000) 2.862 6.703 ( 1.333 -0.000 -0.000) 1.333 7.078 ( -0.269 -0.000 -0.000) 0.269 7.128 ( -1.757 -0.000 -0.000) 1.757 ======================= Grid point 85 (25/59) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 15.493 0.000 0.000) 15.493 0.600 ( 18.811 0.000 0.000) 18.811 1.060 ( 18.889 0.000 0.000) 18.889 1.261 ( 5.647 0.000 0.000) 5.647 1.604 ( 27.930 0.000 0.000) 27.930 1.779 ( -7.982 -0.000 -0.000) 7.982 2.125 ( 2.019 0.000 0.000) 2.019 2.301 ( 9.114 0.000 0.000) 9.114 2.569 ( -0.048 -0.000 -0.000) 0.048 2.574 ( 0.014 0.000 0.000) 0.014 2.728 ( -1.008 -0.000 -0.000) 1.008 2.802 ( 3.320 0.000 0.000) 3.320 2.866 ( -0.701 -0.000 -0.000) 0.701 2.912 ( -7.051 -0.000 -0.000) 7.051 3.119 ( 3.413 0.000 0.000) 3.413 3.159 ( -0.174 -0.000 -0.000) 0.174 3.545 ( -3.539 -0.000 -0.000) 3.539 3.735 ( 1.496 0.000 0.000) 1.496 3.861 ( -4.122 -0.000 -0.000) 4.122 3.863 ( 1.500 0.000 0.000) 1.500 4.441 ( -4.193 -0.000 -0.000) 4.193 4.494 ( -8.555 -0.000 -0.000) 8.555 4.609 ( 2.418 0.000 0.000) 2.418 4.609 ( -0.748 -0.000 -0.000) 0.748 4.728 ( 0.977 0.000 0.000) 0.977 5.068 ( 1.443 0.000 0.000) 1.443 5.147 ( 1.696 0.000 0.000) 1.696 5.376 ( 0.561 0.000 0.000) 0.561 5.494 ( -3.995 -0.000 -0.000) 3.995 5.519 ( -0.733 -0.000 -0.000) 0.733 5.635 ( 0.257 0.000 0.000) 0.257 5.650 ( -5.190 -0.000 -0.000) 5.190 5.753 ( -3.567 -0.000 -0.000) 3.567 5.760 ( -1.746 -0.000 -0.000) 1.746 5.941 ( -2.545 -0.000 -0.000) 2.545 6.063 ( 5.577 0.000 0.000) 5.577 6.105 ( -3.615 -0.000 -0.000) 3.615 6.263 ( 6.622 0.000 0.000) 6.622 6.481 ( -3.413 -0.000 -0.000) 3.413 6.713 ( -1.496 -0.000 -0.000) 1.496 7.087 ( 1.592 0.000 0.000) 1.592 7.413 ( 1.029 0.000 0.000) 1.029 ======================= Grid point 88 (26/59) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 3.668 3.668 3.439) 6.224 1.093 ( -6.273 -6.273 0.692) 8.898 1.887 ( 8.675 8.675 -0.688) 12.288 1.936 ( 4.634 4.634 4.946) 8.211 2.128 ( 1.606 1.606 -2.210) 3.170 2.218 ( 1.679 1.679 -1.290) 2.703 2.412 ( 0.798 0.798 -4.111) 4.263 2.416 ( -0.936 -0.936 3.715) 3.944 2.695 ( 0.592 0.592 -1.101) 1.383 2.803 ( 4.354 4.354 2.329) 6.583 2.820 ( -3.256 -3.256 -0.502) 4.632 2.986 ( 1.096 1.096 -7.899) 8.050 3.039 ( -0.488 -0.488 3.936) 3.996 3.054 ( -3.322 -3.322 6.130) 7.723 3.396 ( 3.429 3.429 -0.377) 4.864 3.438 ( 2.397 2.397 0.632) 3.449 3.465 ( 4.796 4.796 -3.498) 7.631 3.560 ( -2.234 -2.234 3.498) 4.714 3.679 ( -0.999 -0.999 -1.518) 2.073 3.680 ( 2.108 2.108 1.969) 3.573 3.860 ( -2.449 -2.449 1.784) 3.896 3.971 ( -7.531 -7.531 -4.137) 11.425 4.262 ( 3.217 3.217 -0.785) 4.617 4.350 ( -1.097 -1.097 -0.593) 1.661 4.455 ( -0.896 -0.896 5.882) 6.017 4.731 ( -9.627 -9.627 -4.343) 14.291 5.092 ( 0.416 0.416 1.036) 1.192 5.198 ( -2.636 -2.636 -0.953) 3.847 5.205 ( -2.862 -2.862 -1.514) 4.322 5.286 ( -4.029 -4.029 1.352) 5.856 5.678 ( 2.694 2.694 1.229) 4.003 5.741 ( 1.558 1.558 1.701) 2.784 5.789 ( -0.101 -0.101 -1.511) 1.517 5.797 ( -1.897 -1.897 -3.049) 4.062 6.241 ( 6.750 6.750 1.896) 9.732 6.273 ( 5.025 5.025 -2.227) 7.447 6.349 ( 2.063 2.063 -0.865) 3.044 6.416 ( 0.726 0.726 1.502) 1.819 6.692 ( -2.745 -2.745 -0.581) 3.926 6.714 ( -2.600 -2.600 0.018) 3.677 7.074 ( 1.786 1.786 0.423) 2.561 7.106 ( 1.028 1.028 -0.793) 1.657 ======================= Grid point 89 (27/59) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 5.120 -3.781 2.360) 6.788 1.027 ( -7.180 -0.189 -1.821) 7.410 1.848 ( 5.915 -1.756 -12.313) 13.772 1.928 ( 1.383 -0.047 -8.583) 8.694 2.163 ( 9.652 0.981 4.280) 10.604 2.267 ( 0.454 0.016 2.249) 2.294 2.353 ( 2.521 -0.817 -3.193) 4.150 2.461 ( -3.019 1.178 2.531) 4.112 2.690 ( 1.007 2.335 -2.421) 3.511 2.745 ( -1.837 -0.578 -6.004) 6.305 2.804 ( 2.849 -1.271 -6.481) 7.193 2.890 ( -1.531 2.636 -7.318) 7.927 2.995 ( 0.460 -5.242 -4.815) 7.133 3.071 ( -2.649 0.255 1.452) 3.031 3.317 ( 3.835 -0.873 -8.716) 9.562 3.392 ( -0.169 -1.312 -11.194) 11.272 3.485 ( 2.875 -0.305 -0.688) 2.972 3.528 ( 0.602 0.188 -0.127) 0.643 3.753 ( 6.196 2.698 10.082) 12.137 3.823 ( -0.583 1.755 12.441) 12.578 3.926 ( -6.387 -3.102 7.251) 10.149 3.955 ( -7.151 1.207 6.420) 9.686 4.347 ( 1.366 2.578 7.529) 8.074 4.366 ( 1.648 -1.157 6.750) 7.044 4.484 ( 0.589 -7.047 4.131) 8.189 4.687 ( -10.487 5.913 5.226) 13.125 5.105 ( 1.428 -2.246 -0.480) 2.704 5.154 ( -0.877 2.248 0.266) 2.428 5.201 ( -4.405 1.960 -0.620) 4.861 5.265 ( -6.566 -1.936 1.702) 7.054 5.657 ( 1.985 -1.073 -4.751) 5.259 5.694 ( -0.517 -0.332 -5.426) 5.461 5.809 ( 1.125 1.470 2.001) 2.726 5.821 ( -0.621 1.609 2.079) 2.701 6.225 ( 7.455 -1.058 -6.677) 10.064 6.297 ( 2.848 2.045 -4.218) 5.485 6.372 ( 5.003 0.545 0.267) 5.040 6.433 ( 0.016 -2.114 1.534) 2.612 6.645 ( -1.164 0.776 -2.503) 2.867 6.679 ( -3.240 -0.047 -1.596) 3.612 7.105 ( 1.815 -0.586 2.321) 3.004 7.138 ( -0.659 1.058 3.188) 3.423 ======================= Grid point 90 (28/59) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 5.818 -5.818 6.028) 10.199 1.003 ( -0.029 0.029 -4.292) 4.292 1.588 ( 3.632 -3.632 -18.470) 19.171 1.780 ( 1.952 -1.952 -10.653) 11.005 2.134 ( 8.656 -8.656 -3.333) 12.688 2.245 ( 1.671 -1.671 -1.088) 2.602 2.367 ( -2.098 2.098 3.411) 4.521 2.384 ( 10.048 -10.048 -5.596) 15.273 2.622 ( -1.051 1.051 -9.651) 9.765 2.687 ( -1.321 1.321 0.013) 1.868 2.811 ( 0.296 -0.296 2.767) 2.798 2.816 ( -0.987 0.987 -7.525) 7.653 2.864 ( -0.252 0.252 -4.324) 4.338 3.080 ( -1.605 1.605 -4.236) 4.806 3.156 ( 5.202 -5.202 -7.487) 10.496 3.245 ( 2.648 -2.648 -4.640) 5.962 3.475 ( -0.255 0.255 1.069) 1.128 3.525 ( -0.381 0.381 -0.524) 0.752 3.901 ( -0.620 0.620 -0.589) 1.056 3.976 ( -0.706 0.706 2.879) 3.047 4.013 ( -6.610 6.610 6.964) 11.656 4.077 ( -1.948 1.948 14.682) 14.938 4.454 ( 4.595 -4.595 10.850) 12.647 4.488 ( 0.131 -0.131 9.240) 9.242 4.552 ( -0.925 0.925 12.554) 12.622 4.894 ( -8.750 8.750 6.967) 14.201 5.064 ( 0.629 -0.629 -1.296) 1.572 5.207 ( -3.603 3.603 0.594) 5.131 5.256 ( -3.234 3.234 2.184) 5.068 5.289 ( -3.975 3.975 1.486) 5.814 5.567 ( 1.502 -1.502 -4.799) 5.248 5.631 ( -0.718 0.718 -4.675) 4.784 5.839 ( -0.820 0.820 -0.668) 1.338 5.842 ( -1.452 1.452 -2.775) 3.453 6.089 ( 5.438 -5.438 -5.814) 9.641 6.232 ( 1.685 -1.685 -4.357) 4.966 6.354 ( 3.225 -3.225 -1.915) 4.947 6.387 ( 4.007 -4.007 0.806) 5.724 6.645 ( -2.679 2.679 -3.005) 4.835 6.667 ( -1.960 1.960 -2.770) 3.918 7.125 ( 1.610 -1.610 2.995) 3.762 7.207 ( -0.537 0.537 5.528) 5.580 ======================= Grid point 92 (29/59) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 12.289 -6.285 0.000) 13.803 0.856 ( 12.545 -3.795 0.000) 13.106 1.191 ( 6.118 1.146 0.000) 6.225 1.486 ( 3.995 -11.985 0.000) 12.634 1.683 ( -1.361 -3.086 0.000) 3.373 2.096 ( 32.699 -4.203 0.000) 32.968 2.157 ( 0.902 -0.845 0.000) 1.236 2.417 ( 4.964 -0.752 0.000) 5.020 2.544 ( -1.195 -1.221 0.000) 1.708 2.580 ( -5.428 -3.474 -0.000) 6.445 2.707 ( -2.267 1.355 -0.000) 2.641 2.778 ( -0.541 2.147 -0.000) 2.214 2.856 ( -5.482 -2.900 -0.000) 6.201 2.937 ( 8.814 -2.354 0.000) 9.123 3.104 ( 2.516 5.558 -0.000) 6.100 3.199 ( 2.024 -1.172 0.000) 2.338 3.494 ( -5.197 -1.321 -0.000) 5.362 3.728 ( -0.627 2.499 -0.000) 2.577 3.749 ( -3.596 5.264 -0.000) 6.375 3.913 ( -1.349 -4.777 0.000) 4.964 4.355 ( -2.706 4.567 -0.000) 5.309 4.403 ( -2.797 0.262 -0.000) 2.810 4.580 ( 0.206 1.910 -0.000) 1.921 4.678 ( 1.822 -3.361 0.000) 3.823 4.731 ( 0.693 1.462 -0.000) 1.618 5.063 ( 0.329 2.495 -0.000) 2.517 5.129 ( 2.306 4.194 -0.000) 4.786 5.394 ( -5.075 3.432 -0.000) 6.127 5.413 ( -2.063 -1.202 -0.000) 2.388 5.489 ( -2.352 5.489 -0.000) 5.971 5.524 ( 0.490 4.087 -0.000) 4.116 5.620 ( -2.234 3.685 -0.000) 4.310 5.705 ( -4.593 -1.378 -0.000) 4.795 5.802 ( -1.502 -8.467 0.000) 8.599 5.851 ( -3.835 4.402 -0.000) 5.838 6.090 ( -1.396 -4.493 0.000) 4.705 6.158 ( 2.246 -4.340 0.000) 4.887 6.346 ( 6.817 0.396 0.000) 6.828 6.511 ( -2.148 -7.279 0.000) 7.589 6.671 ( -2.654 1.513 -0.000) 3.055 7.129 ( 1.687 -1.524 0.000) 2.273 7.381 ( -1.897 3.135 -0.000) 3.665 ======================= Grid point 93 (30/59) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 10.616 0.000 10.447) 14.895 0.911 ( 11.400 0.000 7.566) 13.682 1.133 ( 8.449 -0.000 -3.005) 8.967 1.435 ( 4.482 0.000 8.834) 9.906 1.806 ( -5.074 0.000 15.887) 16.677 2.072 ( 32.331 0.000 0.971) 32.345 2.141 ( 0.339 -0.000 -1.602) 1.637 2.429 ( 1.780 0.000 2.278) 2.891 2.549 ( -1.340 0.000 5.555) 5.714 2.645 ( -3.121 0.000 8.159) 8.736 2.701 ( 2.139 0.000 -0.223) 2.151 2.803 ( -3.372 -0.000 -0.871) 3.483 2.842 ( -2.660 0.000 3.388) 4.308 2.946 ( 5.051 0.000 3.132) 5.943 3.156 ( 2.091 0.000 -0.097) 2.093 3.188 ( 2.733 0.000 1.618) 3.176 3.470 ( -5.124 -0.000 -1.407) 5.313 3.672 ( -1.319 -0.000 -5.162) 5.328 3.828 ( -1.319 -0.000 -5.352) 5.513 3.931 ( -3.698 0.000 12.065) 12.619 4.299 ( -2.098 -0.000 -10.986) 11.185 4.383 ( -1.350 -0.000 -5.384) 5.551 4.551 ( 1.499 -0.000 -6.577) 6.745 4.586 ( 0.623 -0.000 -8.278) 8.301 4.687 ( -1.304 -0.000 -7.160) 7.277 5.074 ( -2.664 -0.000 -1.051) 2.863 5.199 ( 1.927 0.000 2.520) 3.172 5.364 ( -1.812 -0.000 -3.571) 4.005 5.398 ( -2.147 -0.000 -1.716) 2.748 5.495 ( -2.631 -0.000 -0.769) 2.741 5.579 ( -0.246 -0.000 -2.330) 2.343 5.666 ( -0.572 0.000 2.140) 2.215 5.716 ( 0.626 0.000 2.767) 2.837 5.758 ( -5.465 0.000 2.543) 6.028 5.903 ( -3.054 0.000 3.818) 4.889 6.076 ( -2.453 0.000 1.611) 2.935 6.167 ( 0.894 0.000 6.170) 6.235 6.357 ( 6.912 0.000 -0.174) 6.914 6.469 ( -2.671 0.000 3.931) 4.753 6.682 ( -3.019 -0.000 -0.063) 3.019 7.102 ( 2.592 -0.000 -2.087) 3.328 7.362 ( -0.183 -0.000 -5.894) 5.897 ======================= Grid point 98 (31/59) ======================= q-point: ( 0.38 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -1.184 -1.184 3.484) 3.866 0.952 ( 1.184 1.184 3.484) 3.866 1.712 ( -0.884 -0.884 -17.477) 17.521 1.712 ( 0.884 0.884 -17.477) 17.521 2.294 ( -2.859 -2.859 0.740) 4.111 2.294 ( 2.859 2.859 0.740) 4.111 2.414 ( -1.499 -1.499 0.266) 2.137 2.414 ( 1.499 1.499 0.266) 2.137 2.650 ( -0.072 -0.072 -4.902) 4.903 2.650 ( 0.072 0.072 -4.902) 4.903 2.749 ( -0.077 -0.077 -4.776) 4.777 2.749 ( 0.077 0.077 -4.776) 4.777 3.004 ( -0.883 -0.883 -1.927) 2.296 3.004 ( 0.883 0.883 -1.927) 2.296 3.265 ( -1.875 -1.875 -5.384) 6.002 3.265 ( 1.875 1.875 -5.384) 6.002 3.519 ( -0.536 -0.536 0.084) 0.762 3.519 ( 0.536 0.536 0.084) 0.762 3.849 ( -2.551 -2.551 -4.669) 5.901 3.849 ( 2.551 2.551 -4.669) 5.901 4.036 ( -0.041 -0.041 14.895) 14.895 4.036 ( 0.041 0.041 14.895) 14.895 4.509 ( -0.343 -0.343 11.904) 11.914 4.509 ( 0.343 0.343 11.904) 11.914 4.647 ( -0.139 -0.139 9.085) 9.087 4.647 ( 0.139 0.139 9.085) 9.087 5.123 ( -0.000 -0.000 -0.661) 0.661 5.123 ( 0.000 0.000 -0.661) 0.661 5.213 ( -3.986 -3.986 1.886) 5.945 5.213 ( 3.986 3.986 1.886) 5.945 5.605 ( -0.247 -0.247 -5.467) 5.478 5.605 ( 0.247 0.247 -5.467) 5.478 5.822 ( -0.773 -0.773 -2.223) 2.477 5.822 ( 0.773 0.773 -2.223) 2.477 6.208 ( -0.520 -0.520 -6.180) 6.224 6.208 ( 0.520 0.520 -6.180) 6.224 6.442 ( -0.594 -0.594 0.641) 1.057 6.442 ( 0.594 0.594 0.641) 1.057 6.608 ( -1.202 -1.202 -2.582) 3.092 6.608 ( 1.202 1.202 -2.582) 3.092 7.171 ( -0.063 -0.063 3.558) 3.559 7.171 ( 0.063 0.063 3.558) 3.559 ======================= Grid point 101 (32/59) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 8.438 -7.647 0.000) 11.387 1.055 ( 8.451 -3.622 0.000) 9.195 1.261 ( 4.592 0.011 0.000) 4.592 1.444 ( -7.522 2.801 -0.000) 8.026 1.981 ( 8.913 -17.839 0.000) 19.942 2.180 ( 1.443 -1.739 0.000) 2.259 2.374 ( -5.988 3.978 -0.000) 7.189 2.453 ( 9.801 -0.173 0.000) 9.802 2.574 ( -0.942 -3.046 0.000) 3.188 2.594 ( -1.847 -3.273 0.000) 3.758 2.628 ( -2.509 -1.647 -0.000) 3.002 2.771 ( -6.791 -1.227 -0.000) 6.901 2.901 ( 10.696 -2.669 0.000) 11.024 3.061 ( 3.402 4.825 -0.000) 5.904 3.105 ( 6.611 -3.118 0.000) 7.309 3.218 ( -0.363 -0.010 -0.000) 0.363 3.451 ( -2.700 -2.182 -0.000) 3.472 3.619 ( -6.164 2.902 -0.000) 6.813 3.684 ( 3.489 4.672 -0.000) 5.831 3.916 ( -6.543 -0.917 -0.000) 6.607 4.311 ( 8.013 6.285 0.000) 10.184 4.378 ( 1.008 2.125 -0.000) 2.352 4.567 ( -0.393 -0.870 0.000) 0.955 4.688 ( -1.593 1.967 -0.000) 2.531 4.769 ( 3.097 -3.289 0.000) 4.517 5.048 ( -0.916 1.852 -0.000) 2.066 5.071 ( -0.097 4.913 -0.000) 4.914 5.254 ( -3.908 5.328 -0.000) 6.607 5.332 ( 0.390 5.551 -0.000) 5.565 5.408 ( -0.680 4.249 -0.000) 4.303 5.511 ( 0.827 1.946 -0.000) 2.115 5.535 ( -0.944 3.262 -0.000) 3.396 5.669 ( -3.552 -2.097 -0.000) 4.125 5.737 ( -5.151 1.711 -0.000) 5.428 5.930 ( -1.293 -10.877 0.000) 10.954 6.104 ( -4.749 -2.793 -0.000) 5.510 6.285 ( 2.522 -8.504 0.000) 8.870 6.446 ( 5.593 -0.890 0.000) 5.663 6.569 ( -1.662 -3.186 0.000) 3.594 6.608 ( -1.372 2.252 -0.000) 2.637 7.164 ( 0.181 -1.893 0.000) 1.902 7.291 ( -4.553 2.632 -0.000) 5.259 ======================= Grid point 102 (33/59) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 8.758 -3.192 4.790) 10.480 1.009 ( 9.649 3.026 -1.557) 10.232 1.282 ( 4.177 -4.162 9.262) 10.980 1.565 ( 0.933 -2.761 9.113) 9.567 1.793 ( 3.796 -9.293 7.231) 12.372 2.144 ( -1.627 -2.412 -3.726) 4.728 2.393 ( -2.309 0.589 -1.781) 2.975 2.458 ( 9.658 0.992 0.804) 9.742 2.549 ( 2.016 -0.677 5.458) 5.858 2.604 ( -2.260 -1.841 5.367) 6.108 2.685 ( -4.812 -0.137 7.258) 8.709 2.751 ( -3.405 -2.068 1.587) 4.289 2.881 ( 9.465 -0.603 1.013) 9.538 3.059 ( 6.470 -2.286 0.204) 6.865 3.141 ( 1.473 4.018 0.553) 4.315 3.228 ( 1.560 0.447 0.695) 1.766 3.414 ( -4.063 -2.109 -0.677) 4.627 3.620 ( -2.745 2.539 -2.950) 4.763 3.773 ( -6.169 -0.847 1.247) 6.350 3.920 ( 2.250 1.649 3.678) 4.616 4.298 ( 3.261 0.911 -9.594) 10.174 4.369 ( 2.762 3.037 -4.724) 6.259 4.563 ( 0.813 1.596 -4.212) 4.577 4.617 ( 2.623 -1.375 -9.734) 10.174 4.666 ( -1.756 -0.711 -9.302) 9.493 5.030 ( -2.935 0.673 -5.786) 6.523 5.157 ( 2.027 7.328 0.948) 7.662 5.309 ( -2.635 3.315 -1.463) 4.480 5.363 ( -1.811 5.124 -2.389) 5.936 5.462 ( -0.891 0.810 -0.618) 1.354 5.548 ( 0.252 1.919 0.367) 1.970 5.610 ( -0.230 2.839 2.218) 3.610 5.694 ( -4.888 -0.869 5.686) 7.549 5.785 ( -3.566 -5.652 5.177) 8.454 5.838 ( -1.838 0.223 3.879) 4.298 6.086 ( -3.894 -4.123 3.667) 6.753 6.180 ( -0.542 -5.840 2.317) 6.307 6.440 ( 5.590 -0.454 0.336) 5.619 6.516 ( 0.890 -3.986 0.915) 4.185 6.638 ( -2.336 -0.214 1.395) 2.730 7.130 ( -0.095 -1.056 -1.699) 2.002 7.306 ( -4.634 2.439 -3.328) 6.205 ======================= Grid point 103 (34/59) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 6.579 -0.000 -8.963) 11.119 1.109 ( 6.966 0.000 8.211) 10.768 1.440 ( 13.084 0.000 15.594) 20.356 1.602 ( 2.187 0.000 9.061) 9.322 1.920 ( -6.771 0.000 8.730) 11.048 2.062 ( -4.470 0.000 1.090) 4.601 2.393 ( -2.118 -0.000 -0.570) 2.194 2.457 ( 12.297 0.000 -0.686) 12.316 2.649 ( -2.236 0.000 3.779) 4.391 2.664 ( -1.363 0.000 6.969) 7.101 2.738 ( -4.714 0.000 4.733) 6.680 2.837 ( 4.017 0.000 8.460) 9.365 2.925 ( 4.122 0.000 7.549) 8.601 3.058 ( 4.559 0.000 2.505) 5.202 3.177 ( 1.343 0.000 0.636) 1.486 3.244 ( 0.592 0.000 2.453) 2.524 3.401 ( -4.440 0.000 1.162) 4.589 3.607 ( 0.485 -0.000 -2.294) 2.345 3.691 ( -3.089 -0.000 -9.367) 9.863 4.017 ( -1.700 0.000 4.536) 4.844 4.145 ( 2.954 -0.000 -12.360) 12.708 4.279 ( 2.951 -0.000 -12.796) 13.132 4.446 ( -0.520 -0.000 -10.219) 10.232 4.493 ( -2.866 -0.000 -11.685) 12.031 4.548 ( 4.877 -0.000 -3.990) 6.302 4.952 ( -4.870 -0.000 -5.772) 7.552 5.251 ( 1.779 0.000 0.863) 1.977 5.302 ( -0.725 -0.000 -0.685) 0.997 5.392 ( -0.119 0.000 0.488) 0.502 5.446 ( -1.773 -0.000 -0.685) 1.901 5.546 ( -1.197 -0.000 -2.200) 2.505 5.668 ( -1.581 0.000 1.693) 2.317 5.705 ( -3.697 0.000 1.024) 3.836 5.821 ( 2.301 0.000 4.982) 5.488 5.941 ( -4.426 0.000 8.478) 9.564 6.084 ( 1.129 0.000 1.550) 1.917 6.228 ( -6.076 0.000 8.015) 10.058 6.432 ( 3.046 0.000 -0.621) 3.108 6.509 ( 3.316 0.000 1.976) 3.860 6.640 ( -2.009 -0.000 0.127) 2.013 7.101 ( 0.462 -0.000 -1.363) 1.439 7.268 ( -3.258 -0.000 -4.755) 5.764 ======================= Grid point 108 (35/59) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 0.517 -0.087 0.000) 0.524 1.126 ( -0.087 0.517 0.000) 0.524 1.318 ( 0.903 0.144 0.000) 0.915 1.318 ( 0.144 0.903 0.000) 0.915 2.206 ( -0.264 -4.180 0.000) 4.188 2.206 ( -4.180 -0.264 0.000) 4.188 2.375 ( 5.598 -9.911 0.000) 11.383 2.375 ( -9.911 5.598 -0.000) 11.383 2.592 ( -0.647 -0.779 0.000) 1.013 2.592 ( -0.779 -0.647 0.000) 1.013 2.688 ( -2.249 -3.550 0.000) 4.202 2.688 ( -3.550 -2.249 0.000) 4.202 3.031 ( 4.248 3.068 0.000) 5.240 3.031 ( 3.068 4.248 0.000) 5.240 3.197 ( -0.567 -1.077 0.000) 1.217 3.197 ( -1.077 -0.567 0.000) 1.217 3.507 ( 1.471 -3.082 0.000) 3.415 3.507 ( -3.082 1.471 0.000) 3.415 3.765 ( 4.595 -0.789 0.000) 4.662 3.765 ( -0.789 4.595 0.000) 4.662 4.356 ( 6.115 5.036 0.000) 7.922 4.356 ( 5.036 6.115 0.000) 7.922 4.616 ( 0.672 -3.761 0.000) 3.821 4.616 ( -3.761 0.672 0.000) 3.821 4.887 ( 6.617 -4.298 0.000) 7.890 4.887 ( -4.298 6.617 -0.000) 7.890 5.137 ( 3.418 -2.489 0.000) 4.229 5.137 ( -2.489 3.418 0.000) 4.229 5.335 ( 4.155 3.788 0.000) 5.622 5.335 ( 3.788 4.155 0.000) 5.622 5.505 ( 0.504 0.386 0.000) 0.635 5.505 ( 0.386 0.504 0.000) 0.635 5.673 ( -2.237 -2.496 0.000) 3.352 5.673 ( -2.496 -2.237 0.000) 3.352 6.044 ( -3.449 -7.619 0.000) 8.363 6.044 ( -7.619 -3.449 0.000) 8.363 6.429 ( 2.130 -6.156 0.000) 6.514 6.429 ( -6.156 2.130 -0.000) 6.514 6.584 ( 2.064 1.224 0.000) 2.400 6.584 ( 1.224 2.064 0.000) 2.400 7.205 ( 0.436 -4.050 0.000) 4.074 7.205 ( -4.050 0.436 -0.000) 4.074 ======================= Grid point 110 (36/59) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 5.854 0.007 1.236) 5.983 1.100 ( 5.895 1.113 -7.511) 9.613 1.374 ( 1.698 -3.195 14.212) 14.665 1.505 ( -4.550 1.399 14.879) 15.622 2.091 ( 5.691 -12.670 1.214) 13.942 2.176 ( -0.831 -6.784 -4.527) 8.198 2.303 ( -4.932 1.068 2.115) 5.471 2.406 ( -7.851 2.145 -2.886) 8.635 2.543 ( -4.349 -2.145 3.180) 5.799 2.612 ( -5.645 -1.562 0.769) 5.908 2.678 ( 4.674 -0.265 6.008) 7.616 2.736 ( -1.201 -0.088 7.315) 7.413 3.038 ( 5.516 1.358 -1.975) 6.014 3.099 ( 2.354 1.124 0.546) 2.665 3.157 ( 1.925 -0.518 1.434) 2.456 3.235 ( -0.121 -1.509 4.551) 4.796 3.444 ( 1.728 -3.281 -1.635) 4.053 3.536 ( -3.430 2.112 -0.484) 4.057 3.733 ( 0.474 0.915 -2.301) 2.521 3.901 ( 2.246 5.078 4.864) 7.382 4.350 ( 5.698 2.823 -10.180) 12.003 4.375 ( 6.387 5.110 -8.066) 11.487 4.554 ( -0.110 -0.927 -3.460) 3.583 4.598 ( -3.341 0.917 -6.637) 7.487 4.747 ( 5.955 -4.345 -9.495) 12.021 4.926 ( -4.464 7.533 -7.641) 11.622 5.132 ( 4.273 1.104 2.142) 4.905 5.215 ( -1.957 5.384 0.714) 5.773 5.276 ( 2.191 5.087 -5.885) 8.082 5.434 ( 1.398 3.319 -1.903) 4.073 5.544 ( 0.604 0.051 2.719) 2.786 5.575 ( -0.007 1.938 5.043) 5.402 5.651 ( -3.155 -1.516 6.203) 7.123 5.730 ( -4.015 -0.505 5.794) 7.067 5.926 ( -1.839 -10.424 3.725) 11.221 6.033 ( -8.939 -2.674 3.839) 10.089 6.315 ( 2.459 -8.652 -0.345) 9.001 6.448 ( -5.348 1.307 -1.037) 5.602 6.584 ( 4.333 -1.900 1.931) 5.111 6.643 ( 1.511 1.148 2.910) 3.474 7.139 ( -1.639 -3.129 -1.944) 4.032 7.199 ( -5.917 1.090 -2.312) 6.445 ======================= Grid point 111 (37/59) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 6.634 -0.117 -10.337) 12.284 1.189 ( 8.339 3.890 6.027) 11.000 1.548 ( 0.613 -2.738 18.100) 18.316 1.681 ( -3.369 -2.768 7.385) 8.576 1.925 ( 4.951 -8.749 1.527) 10.168 2.050 ( -2.052 -5.100 1.994) 5.847 2.309 ( -6.880 1.237 -1.986) 7.266 2.443 ( -8.746 1.160 2.410) 9.146 2.608 ( -4.118 0.012 5.475) 6.851 2.631 ( -5.534 -0.002 6.420) 8.476 2.732 ( 4.606 -0.902 2.637) 5.383 2.887 ( 1.990 1.944 10.639) 10.997 3.029 ( 3.527 0.417 0.777) 3.635 3.087 ( 3.144 -1.580 0.151) 3.522 3.209 ( 2.681 -0.048 3.944) 4.769 3.268 ( 2.115 -1.663 3.748) 4.613 3.382 ( 0.483 -1.904 -1.501) 2.472 3.559 ( -4.731 1.640 -0.898) 5.087 3.687 ( 0.355 -0.854 -4.115) 4.218 4.011 ( 4.235 4.373 -0.159) 6.090 4.199 ( 4.399 -0.021 -13.578) 14.273 4.296 ( 2.696 2.722 -12.108) 12.700 4.434 ( -1.436 0.014 -10.245) 10.345 4.457 ( -2.592 -1.205 -13.047) 13.357 4.636 ( 7.253 0.773 -3.598) 8.133 4.915 ( 2.057 2.901 -4.105) 5.431 5.206 ( 2.805 5.969 0.269) 6.601 5.285 ( 0.398 4.088 -0.029) 4.107 5.337 ( -0.471 6.392 0.782) 6.457 5.444 ( -0.685 1.847 -0.863) 2.151 5.522 ( -1.541 -4.210 -0.545) 4.516 5.630 ( -4.036 -0.929 3.106) 5.177 5.706 ( -0.924 -2.966 2.766) 4.159 5.834 ( -2.218 3.416 4.066) 5.755 5.888 ( -2.315 -5.004 8.597) 10.213 6.074 ( -6.632 -0.884 5.719) 8.802 6.216 ( 0.827 -6.748 2.731) 7.327 6.436 ( -3.748 -0.100 -1.891) 4.200 6.590 ( 5.758 -1.653 2.883) 6.649 6.670 ( 2.582 -2.633 2.286) 4.338 7.084 ( -3.123 -0.767 -1.625) 3.603 7.178 ( -6.981 1.500 -3.529) 7.964 ======================= Grid point 112 (38/59) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 4.224 -0.000 -9.982) 10.839 1.281 ( 6.425 0.000 3.195) 7.175 1.582 ( -7.487 -0.000 -8.417) 11.265 1.768 ( 1.156 0.000 10.718) 10.780 1.892 ( 1.202 0.000 1.978) 2.315 2.164 ( -0.804 0.000 14.972) 14.994 2.311 ( -5.544 -0.000 0.678) 5.585 2.461 ( -4.412 -0.000 -0.390) 4.429 2.665 ( -2.001 0.000 2.323) 3.066 2.714 ( 0.802 0.000 0.168) 0.819 2.787 ( -6.924 0.000 11.810) 13.690 2.984 ( 4.688 0.000 -0.371) 4.702 3.065 ( 3.651 0.000 6.160) 7.161 3.098 ( -0.134 -0.000 -0.013) 0.135 3.238 ( 2.059 0.000 1.710) 2.677 3.323 ( -1.848 0.000 4.993) 5.324 3.370 ( -0.547 0.000 2.289) 2.354 3.514 ( -1.898 -0.000 -4.458) 4.845 3.650 ( 5.100 0.000 -0.865) 5.173 3.908 ( 1.372 -0.000 -19.095) 19.145 4.095 ( -0.460 -0.000 -1.879) 1.934 4.138 ( 1.651 -0.000 -11.694) 11.810 4.290 ( 0.194 -0.000 -7.667) 7.670 4.376 ( 1.593 -0.000 -1.160) 1.971 4.595 ( 4.985 -0.000 -4.283) 6.572 4.911 ( 6.957 0.000 0.606) 6.983 5.258 ( 0.973 -0.000 -0.897) 1.323 5.322 ( 1.269 0.000 0.647) 1.424 5.397 ( -0.035 0.000 0.652) 0.653 5.440 ( 0.852 0.000 0.787) 1.160 5.498 ( -2.132 -0.000 -0.843) 2.293 5.644 ( -4.193 0.000 1.551) 4.471 5.704 ( -0.834 0.000 2.134) 2.291 5.854 ( -2.333 0.000 0.962) 2.523 5.996 ( -3.186 0.000 6.251) 7.016 6.139 ( 1.272 0.000 1.838) 2.235 6.222 ( -7.084 0.000 6.380) 9.534 6.404 ( -2.854 -0.000 -2.419) 3.741 6.612 ( 7.271 0.000 1.630) 7.452 6.657 ( 3.202 0.000 0.621) 3.262 7.076 ( -3.326 -0.000 0.329) 3.343 7.144 ( -7.006 -0.000 -2.993) 7.619 ======================= Grid point 118 (39/59) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 2.840 2.840 -11.524) 12.204 1.220 ( 7.039 7.039 5.686) 11.464 1.587 ( -3.421 -3.421 12.427) 13.335 1.629 ( -4.419 -4.419 12.992) 14.417 2.052 ( -3.012 -3.012 -3.173) 5.312 2.204 ( -4.751 -4.751 3.374) 7.518 2.238 ( -2.163 -2.163 -6.306) 7.009 2.252 ( -4.469 -4.469 8.138) 10.304 2.581 ( -2.943 -2.943 3.320) 5.324 2.583 ( -1.225 -1.225 8.252) 8.432 2.788 ( 0.016 0.016 1.703) 1.704 2.875 ( 3.244 3.244 10.773) 11.709 3.000 ( -1.700 -1.700 -1.170) 2.674 3.162 ( 0.221 0.221 2.401) 2.421 3.221 ( 0.868 0.868 3.785) 3.980 3.319 ( -0.464 -0.464 7.400) 7.429 3.417 ( 0.548 0.548 -3.983) 4.058 3.496 ( -1.560 -1.560 -1.463) 2.647 3.695 ( 1.640 1.640 -3.387) 4.105 4.007 ( 5.836 5.836 -1.628) 8.412 4.241 ( 1.934 1.934 -15.331) 15.573 4.292 ( 3.849 3.849 -12.531) 13.662 4.416 ( -1.988 -1.988 -9.002) 9.431 4.452 ( -1.215 -1.215 -11.583) 11.710 4.693 ( 3.270 3.270 -8.106) 9.332 4.909 ( 7.542 7.542 1.458) 10.765 5.200 ( 3.494 3.494 -1.016) 5.045 5.239 ( 3.200 3.200 2.153) 5.012 5.270 ( 3.612 3.612 -0.673) 5.152 5.418 ( 1.157 1.157 -2.402) 2.906 5.567 ( -2.107 -2.107 1.597) 3.381 5.593 ( -4.028 -4.028 4.190) 7.071 5.732 ( -2.452 -2.452 2.539) 4.298 5.762 ( 2.221 2.221 5.994) 6.768 5.951 ( -6.923 -6.923 5.443) 11.202 5.998 ( -3.965 -3.965 7.608) 9.451 6.342 ( -4.259 -4.259 -0.038) 6.023 6.343 ( -0.799 -0.799 -0.867) 1.425 6.674 ( 1.566 1.566 3.713) 4.324 6.705 ( 1.212 1.212 3.501) 3.898 7.073 ( -3.428 -3.428 -3.315) 5.873 7.088 ( -3.471 -3.471 -2.648) 5.578 ======================= Grid point 119 (40/59) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 3.115 0.325 -12.710) 13.090 1.340 ( 5.077 3.368 -0.629) 6.125 1.520 ( -8.363 -7.634 -8.764) 14.319 1.674 ( -11.019 -3.529 3.535) 12.099 2.041 ( 9.198 -3.065 3.581) 10.335 2.197 ( -0.014 -0.455 7.903) 7.916 2.223 ( -2.707 -0.849 7.659) 8.167 2.373 ( -7.265 0.524 5.123) 8.905 2.636 ( -2.153 -1.461 9.135) 9.498 2.689 ( -5.310 0.139 10.136) 11.443 2.736 ( 0.254 -0.975 -6.522) 6.600 2.998 ( 0.568 -0.899 5.455) 5.558 3.049 ( -2.376 2.570 5.213) 6.279 3.161 ( 3.306 -1.816 -0.283) 3.783 3.247 ( -1.006 -0.164 -0.232) 1.046 3.317 ( 0.581 -0.523 -5.252) 5.310 3.400 ( -1.330 -3.134 -4.836) 5.914 3.499 ( 0.737 0.720 11.117) 11.165 3.704 ( 3.837 1.606 -0.540) 4.194 3.912 ( 0.649 1.099 -20.457) 20.496 4.064 ( 0.592 2.929 -10.613) 11.025 4.157 ( 0.117 -1.068 -10.519) 10.574 4.322 ( 2.581 0.340 -3.347) 4.241 4.388 ( 1.758 1.291 2.885) 3.616 4.655 ( 7.899 5.035 -6.977) 11.681 5.032 ( 11.567 3.568 3.461) 12.590 5.237 ( 3.185 4.357 -1.341) 5.561 5.312 ( 1.450 3.406 1.158) 3.879 5.358 ( 1.078 5.633 1.703) 5.983 5.413 ( -1.365 3.033 -1.262) 3.558 5.518 ( -0.725 -5.717 0.969) 5.843 5.603 ( -3.780 -2.417 2.920) 5.353 5.728 ( -1.580 -3.608 2.892) 4.886 5.811 ( -5.919 -2.092 1.871) 6.551 5.969 ( -0.431 -0.654 5.209) 5.268 6.056 ( -5.679 0.215 4.263) 7.104 6.254 ( -1.339 -6.248 1.271) 6.515 6.356 ( -2.236 1.545 -1.475) 3.093 6.714 ( 5.289 -2.089 3.214) 6.532 6.744 ( 3.602 -1.941 1.900) 4.511 7.005 ( -5.886 -0.350 -0.909) 5.966 7.029 ( -7.716 -0.631 -2.646) 8.181 ======================= Grid point 120 (41/59) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 1.650 -0.000 -8.218) 8.382 1.271 ( -11.810 -0.000 -14.841) 18.966 1.318 ( -2.340 -0.000 -6.066) 6.502 1.657 ( -14.062 -0.000 -2.507) 14.283 2.055 ( 10.245 0.000 2.836) 10.631 2.269 ( -0.221 -0.000 -1.903) 1.916 2.315 ( -2.760 0.000 1.705) 3.244 2.393 ( -2.225 0.000 0.987) 2.434 2.596 ( -1.130 -0.000 -7.487) 7.572 2.770 ( 1.142 0.000 11.023) 11.082 2.878 ( -4.407 0.000 10.765) 11.633 3.033 ( 3.883 -0.000 -1.202) 4.065 3.092 ( 2.103 -0.000 -4.922) 5.352 3.145 ( -0.784 -0.000 -0.520) 0.941 3.224 ( -0.631 -0.000 -8.492) 8.516 3.248 ( -6.352 0.000 2.519) 6.833 3.305 ( -3.816 0.000 3.356) 5.082 3.603 ( 1.244 -0.000 -15.246) 15.297 3.658 ( 4.751 -0.000 -5.919) 7.590 3.754 ( 2.316 0.000 14.803) 14.983 3.996 ( -0.441 -0.000 -6.179) 6.195 4.069 ( -5.405 0.000 2.563) 5.982 4.360 ( 4.358 0.000 6.441) 7.776 4.433 ( 6.460 0.000 0.762) 6.505 4.626 ( 11.696 -0.000 -3.753) 12.284 5.101 ( 12.717 0.000 3.668) 13.235 5.271 ( 1.554 0.000 -0.170) 1.564 5.324 ( 0.012 -0.000 -1.279) 1.279 5.398 ( -0.275 -0.000 -0.492) 0.564 5.472 ( -1.849 0.000 2.140) 2.828 5.493 ( 2.446 0.000 1.435) 2.836 5.608 ( -3.707 0.000 1.462) 3.985 5.732 ( -0.128 0.000 3.899) 3.901 5.810 ( -4.656 -0.000 0.352) 4.669 6.013 ( -1.713 0.000 1.900) 2.559 6.109 ( -5.856 -0.000 0.441) 5.872 6.215 ( -5.174 0.000 1.387) 5.357 6.341 ( 0.120 -0.000 -2.395) 2.398 6.712 ( 4.038 0.000 0.229) 4.045 6.739 ( 7.531 0.000 0.323) 7.538 6.983 ( -7.953 -0.000 -2.314) 8.283 7.036 ( -8.105 0.000 3.192) 8.711 ======================= Grid point 127 (42/59) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 1.841 1.841 -9.951) 10.286 1.214 ( -6.871 -6.871 -13.251) 16.431 1.246 ( -10.450 -10.450 -11.950) 19.006 1.565 ( -2.189 -2.189 -4.799) 5.711 2.191 ( 1.813 1.813 0.632) 2.640 2.209 ( 2.686 2.686 1.968) 4.278 2.288 ( -0.644 -0.644 -2.581) 2.737 2.389 ( -1.103 -1.103 4.920) 5.162 2.604 ( -0.386 -0.386 -8.153) 8.171 2.786 ( 0.332 0.332 11.252) 11.261 2.822 ( -2.336 -2.336 16.380) 16.710 3.075 ( 0.924 0.924 -0.602) 1.439 3.095 ( -0.129 -0.129 2.657) 2.663 3.115 ( 0.886 0.886 -11.284) 11.353 3.216 ( -2.316 -2.316 -4.396) 5.482 3.244 ( -1.103 -1.103 0.081) 1.562 3.264 ( -2.195 -2.195 0.573) 3.156 3.603 ( -1.167 -1.167 -19.969) 20.037 3.713 ( 2.558 2.558 -4.368) 5.671 3.769 ( 1.840 1.840 18.509) 18.691 3.969 ( 0.976 0.976 -3.192) 3.478 4.040 ( -3.168 -3.168 -2.937) 5.358 4.376 ( -0.012 -0.012 4.462) 4.462 4.497 ( 3.187 3.187 5.264) 6.930 4.734 ( 14.080 14.080 -2.763) 20.103 5.226 ( 7.059 7.059 3.583) 10.606 5.264 ( 3.221 3.221 -1.344) 4.749 5.322 ( -1.051 -1.051 -0.513) 1.573 5.390 ( 0.891 0.891 0.156) 1.270 5.431 ( 4.086 4.086 2.707) 6.382 5.485 ( -3.628 -3.628 -0.029) 5.130 5.620 ( -2.120 -2.120 2.331) 3.797 5.739 ( -3.051 -3.051 3.320) 5.444 5.765 ( -3.522 -3.522 4.284) 6.570 6.008 ( 0.247 0.247 0.527) 0.633 6.031 ( -2.028 -2.028 0.669) 2.944 6.189 ( -6.526 -6.526 -0.603) 9.249 6.348 ( 2.021 2.021 -2.316) 3.678 6.789 ( 0.589 0.589 -0.116) 0.841 6.796 ( 0.817 0.817 0.129) 1.162 6.919 ( -4.556 -4.556 -1.113) 6.538 6.931 ( -2.785 -2.785 2.633) 4.737 ======================= Grid point 128 (43/59) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 3.948 -0.000 -2.468) 4.656 0.895 ( -10.252 -0.000 -17.814) 20.553 1.036 ( -18.369 -0.000 -8.335) 20.171 1.401 ( -7.346 -0.000 -17.423) 18.908 2.166 ( 6.721 -0.000 -6.154) 9.113 2.183 ( 3.843 -0.000 -7.072) 8.049 2.241 ( -1.626 -0.000 -4.017) 4.333 2.463 ( 1.386 0.000 5.756) 5.920 2.553 ( 1.209 0.000 1.235) 1.729 2.905 ( 1.493 -0.000 -3.835) 4.115 2.911 ( 1.634 -0.000 -15.187) 15.275 2.938 ( -3.156 -0.000 -6.472) 7.200 2.970 ( -1.622 -0.000 -1.327) 2.095 2.983 ( -2.961 -0.000 -8.441) 8.946 3.146 ( 0.436 -0.000 -3.557) 3.584 3.316 ( 2.044 -0.000 -4.156) 4.632 3.395 ( -1.643 0.000 13.091) 13.194 3.433 ( -4.370 0.000 6.845) 8.121 3.687 ( 3.694 -0.000 -1.020) 3.833 3.990 ( 0.389 0.000 6.970) 6.981 4.007 ( -0.597 0.000 11.489) 11.504 4.087 ( -3.024 0.000 15.759) 16.046 4.394 ( 0.058 -0.000 -1.645) 1.646 4.580 ( 5.196 0.000 3.929) 6.514 4.880 ( 23.633 0.000 2.960) 23.817 5.260 ( 2.352 -0.000 -1.218) 2.649 5.277 ( 2.475 -0.000 -3.921) 4.637 5.337 ( 3.057 0.000 2.237) 3.788 5.397 ( 1.049 0.000 1.736) 2.028 5.461 ( -4.597 0.000 2.664) 5.313 5.538 ( 1.002 0.000 1.344) 1.676 5.580 ( -3.252 0.000 1.309) 3.506 5.766 ( -2.112 0.000 2.462) 3.244 5.816 ( 2.455 0.000 5.337) 5.875 6.004 ( -1.767 -0.000 0.327) 1.797 6.025 ( -4.521 -0.000 -1.707) 4.833 6.107 ( -9.020 -0.000 -1.222) 9.102 6.315 ( 1.255 -0.000 -4.688) 4.853 6.752 ( 2.603 -0.000 -1.621) 3.066 6.786 ( 1.624 -0.000 -4.578) 4.857 6.867 ( -7.150 -0.000 0.881) 7.204 6.988 ( -4.722 0.000 5.007) 6.882 ======================= Grid point 136 (44/59) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -0.000 -0.000 -20.357) 20.357 0.550 ( -0.000 -0.000 -20.357) 20.357 0.949 ( 0.000 0.000 16.248) 16.248 0.995 ( -0.000 -0.000 -32.324) 32.324 2.135 ( -0.000 -0.000 -5.365) 5.365 2.135 ( -0.000 -0.000 -5.365) 5.365 2.213 ( -0.000 -0.000 -1.709) 1.709 2.459 ( -0.000 -0.000 -15.013) 15.013 2.629 ( 0.000 0.000 5.909) 5.909 2.705 ( -0.000 -0.000 -4.477) 4.477 2.730 ( -0.000 -0.000 -12.905) 12.905 2.730 ( -0.000 -0.000 -12.905) 12.905 3.015 ( 0.000 0.000 3.256) 3.256 3.015 ( 0.000 0.000 3.256) 3.256 3.090 ( -0.000 -0.000 -4.802) 4.802 3.210 ( -0.000 -0.000 -8.800) 8.800 3.527 ( 0.000 0.000 6.588) 6.588 3.527 ( 0.000 0.000 6.588) 6.588 3.714 ( 0.000 0.000 1.941) 1.941 4.175 ( 0.000 0.000 18.186) 18.186 4.175 ( 0.000 0.000 18.186) 18.186 4.307 ( 0.000 0.000 14.931) 14.931 4.358 ( -0.000 -0.000 -4.094) 4.094 4.660 ( 0.000 0.000 2.571) 2.571 5.206 ( -0.000 -0.000 -6.433) 6.433 5.206 ( -0.000 -0.000 -6.433) 6.433 5.257 ( 0.000 0.000 7.285) 7.285 5.355 ( 0.000 0.000 0.266) 0.266 5.355 ( 0.000 0.000 0.266) 0.266 5.539 ( 0.000 0.000 7.480) 7.480 5.548 ( -0.000 -0.000 -0.134) 0.134 5.548 ( -0.000 -0.000 -0.134) 0.134 5.879 ( 0.000 0.000 10.275) 10.275 5.896 ( 0.000 0.000 2.049) 2.049 5.952 ( -0.000 -0.000 -3.078) 3.078 5.952 ( -0.000 -0.000 -3.078) 3.078 5.997 ( -0.000 -0.000 -0.245) 0.245 6.247 ( -0.000 -0.000 -5.912) 5.912 6.730 ( -0.000 -0.000 -7.285) 7.285 6.756 ( -0.000 -0.000 -1.736) 1.736 6.756 ( -0.000 -0.000 -1.736) 1.736 7.032 ( 0.000 0.000 4.345) 4.345 ======================= Grid point 155 (45/59) ======================= q-point: ( 0.25 -0.75 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -5.235 -5.235 0.000) 7.403 0.927 ( 5.235 5.235 0.000) 7.403 2.001 ( -0.206 -0.206 0.000) 0.291 2.001 ( 0.206 0.206 0.000) 0.291 2.216 ( -2.338 -2.338 0.000) 3.306 2.216 ( 2.338 2.338 0.000) 3.306 2.396 ( -0.398 -0.398 0.000) 0.562 2.396 ( 0.398 0.398 0.000) 0.562 2.737 ( -2.286 -2.286 0.000) 3.232 2.737 ( 2.286 2.286 0.000) 3.232 2.933 ( -4.283 -4.283 0.000) 6.057 2.933 ( 4.283 4.283 0.000) 6.057 3.026 ( -0.672 -0.672 0.000) 0.950 3.026 ( 0.672 0.672 0.000) 0.950 3.489 ( -2.822 -2.822 -0.000) 3.992 3.489 ( 2.822 2.822 -0.000) 3.992 3.498 ( -1.767 -1.767 0.000) 2.499 3.498 ( 1.767 1.767 0.000) 2.499 3.719 ( -1.480 -1.480 0.000) 2.093 3.719 ( 1.480 1.480 0.000) 2.093 3.816 ( -1.305 -1.305 0.000) 1.846 3.816 ( 1.305 1.305 0.000) 1.846 4.334 ( -0.709 -0.709 0.000) 1.003 4.334 ( 0.709 0.709 0.000) 1.003 4.503 ( -5.563 -5.563 0.000) 7.867 4.503 ( 5.563 5.563 0.000) 7.867 5.160 ( -0.776 -0.776 -0.000) 1.097 5.160 ( 0.776 0.776 0.000) 1.097 5.165 ( -3.029 -3.029 0.000) 4.284 5.165 ( 3.029 3.029 0.000) 4.284 5.733 ( -1.336 -1.336 0.000) 1.890 5.733 ( 1.336 1.336 0.000) 1.890 5.785 ( -0.205 -0.205 0.000) 0.290 5.785 ( 0.205 0.205 0.000) 0.290 6.356 ( -0.476 -0.476 0.000) 0.673 6.356 ( 0.476 0.476 0.000) 0.673 6.403 ( -1.168 -1.168 0.000) 1.652 6.403 ( 1.168 1.168 0.000) 1.652 6.651 ( -0.778 -0.778 0.000) 1.100 6.651 ( 0.778 0.778 0.000) 1.100 7.108 ( -0.651 -0.651 0.000) 0.920 7.108 ( 0.651 0.651 0.000) 0.920 ======================= Grid point 162 (46/59) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 10.355 0.000 0.000) 10.355 1.000 ( 10.863 0.000 0.000) 10.863 1.308 ( 6.509 0.000 0.000) 6.509 1.433 ( -1.971 -0.000 -0.000) 1.971 1.665 ( 7.272 0.000 0.000) 7.272 2.160 ( 0.212 0.000 0.000) 0.212 2.450 ( 3.088 0.000 0.000) 3.088 2.472 ( 8.242 0.000 0.000) 8.242 2.477 ( 0.762 0.000 0.000) 0.762 2.495 ( -1.423 -0.000 -0.000) 1.423 2.642 ( -6.229 -0.000 -0.000) 6.229 2.737 ( -6.959 -0.000 -0.000) 6.959 2.869 ( 11.139 0.000 0.000) 11.139 3.041 ( 7.458 0.000 0.000) 7.458 3.172 ( -0.755 -0.000 -0.000) 0.755 3.239 ( 5.559 0.000 0.000) 5.559 3.397 ( -6.709 -0.000 -0.000) 6.709 3.664 ( -7.916 -0.000 -0.000) 7.916 3.754 ( -1.272 -0.000 -0.000) 1.272 3.905 ( 3.429 0.000 0.000) 3.429 4.388 ( 1.877 0.000 0.000) 1.877 4.390 ( 2.911 0.000 0.000) 2.911 4.630 ( 2.384 0.000 0.000) 2.384 4.660 ( 1.344 0.000 0.000) 1.344 4.732 ( -2.088 -0.000 -0.000) 2.088 5.076 ( -0.703 -0.000 -0.000) 0.703 5.216 ( 3.165 0.000 0.000) 3.165 5.364 ( -3.905 -0.000 -0.000) 3.905 5.392 ( 0.257 0.000 0.000) 0.257 5.462 ( -3.590 -0.000 -0.000) 3.590 5.596 ( -4.710 -0.000 -0.000) 4.710 5.611 ( 1.871 0.000 0.000) 1.871 5.643 ( -3.191 -0.000 -0.000) 3.191 5.668 ( -4.772 -0.000 -0.000) 4.772 5.862 ( -2.066 -0.000 -0.000) 2.066 5.995 ( -3.214 -0.000 -0.000) 3.214 6.112 ( -2.903 -0.000 -0.000) 2.903 6.450 ( 5.458 0.000 0.000) 5.458 6.463 ( 4.124 0.000 0.000) 4.124 6.632 ( -3.867 -0.000 -0.000) 3.867 7.133 ( -0.230 -0.000 -0.000) 0.230 7.348 ( -5.952 -0.000 -0.000) 5.952 ======================= Grid point 170 (47/59) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 6.957 -4.256 0.000) 8.156 1.140 ( 7.223 -0.631 0.000) 7.251 1.344 ( -1.116 1.770 -0.000) 2.093 1.377 ( 0.360 1.593 -0.000) 1.634 1.914 ( 11.627 -11.196 0.000) 16.141 2.164 ( -0.380 -1.518 0.000) 1.565 2.313 ( -8.712 2.599 -0.000) 9.091 2.453 ( -4.116 -4.561 0.000) 6.144 2.482 ( -7.153 1.783 -0.000) 7.372 2.538 ( -3.159 -3.665 0.000) 4.838 2.646 ( -1.912 0.311 -0.000) 1.937 2.671 ( 2.780 0.358 0.000) 2.803 3.066 ( 12.134 0.538 0.000) 12.146 3.097 ( -2.894 -2.160 -0.000) 3.611 3.151 ( -0.302 -0.517 0.000) 0.599 3.226 ( -0.114 5.944 -0.000) 5.945 3.400 ( 2.582 -4.751 0.000) 5.408 3.562 ( -4.574 0.950 -0.000) 4.672 3.777 ( 5.261 0.871 0.000) 5.333 3.921 ( 1.926 4.055 -0.000) 4.489 4.438 ( 5.030 -0.092 0.000) 5.031 4.462 ( 7.247 -0.149 0.000) 7.249 4.606 ( 1.132 5.399 -0.000) 5.516 4.677 ( -3.255 1.780 -0.000) 3.710 4.749 ( 3.885 -5.278 0.000) 6.554 5.054 ( -1.636 2.110 -0.000) 2.670 5.177 ( 1.762 7.971 -0.000) 8.163 5.281 ( -2.315 4.605 -0.000) 5.154 5.380 ( -0.225 0.271 -0.000) 0.352 5.459 ( -1.080 0.119 -0.000) 1.087 5.503 ( -2.590 -0.362 -0.000) 2.615 5.577 ( -3.809 0.562 -0.000) 3.850 5.610 ( 1.947 3.393 -0.000) 3.912 5.686 ( -4.565 -3.983 -0.000) 6.058 5.791 ( -0.782 0.241 -0.000) 0.819 5.960 ( -8.802 -4.000 -0.000) 9.668 6.186 ( 2.520 -9.193 0.000) 9.532 6.472 ( -3.908 0.823 -0.000) 3.993 6.542 ( 5.121 -1.581 0.000) 5.359 6.622 ( 2.292 -1.123 0.000) 2.553 7.117 ( -3.286 -1.756 -0.000) 3.726 7.234 ( -8.037 1.416 -0.000) 8.161 ======================= Grid point 171 (48/59) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 7.738 0.000 4.347) 8.875 1.160 ( 8.224 0.000 2.800) 8.687 1.304 ( 2.324 0.000 5.608) 6.071 1.543 ( -3.594 0.000 13.054) 13.539 1.815 ( 11.255 0.000 -0.350) 11.260 2.094 ( -2.614 -0.000 -7.942) 8.361 2.330 ( -6.962 -0.000 -0.147) 6.963 2.435 ( -7.673 -0.000 0.451) 7.686 2.502 ( -3.796 0.000 6.628) 7.638 2.573 ( -8.629 0.000 3.635) 9.363 2.694 ( 5.129 0.000 2.229) 5.593 2.726 ( 2.237 0.000 11.914) 12.122 3.042 ( 7.675 -0.000 -2.480) 8.066 3.084 ( 0.723 -0.000 -0.211) 0.753 3.161 ( -0.390 0.000 2.241) 2.274 3.284 ( 2.966 -0.000 -2.320) 3.765 3.354 ( 0.883 0.000 1.935) 2.127 3.570 ( -5.255 -0.000 0.288) 5.263 3.745 ( 2.857 -0.000 -4.493) 5.324 3.996 ( 4.965 0.000 5.034) 7.071 4.365 ( 5.374 -0.000 -9.716) 11.103 4.427 ( 3.034 -0.000 -5.544) 6.320 4.597 ( -0.123 -0.000 -10.221) 10.222 4.611 ( -3.035 -0.000 -10.543) 10.971 4.674 ( 6.933 -0.000 -1.889) 7.186 5.011 ( 0.010 -0.000 -6.761) 6.761 5.269 ( 2.868 0.000 1.295) 3.147 5.304 ( -1.071 -0.000 -1.147) 1.569 5.379 ( -1.219 -0.000 -0.094) 1.222 5.428 ( -1.412 0.000 0.906) 1.678 5.531 ( -4.713 -0.000 -0.605) 4.752 5.593 ( -4.387 0.000 1.074) 4.516 5.636 ( -3.343 0.000 3.144) 4.589 5.724 ( 1.558 0.000 10.064) 10.184 5.830 ( -2.705 -0.000 0.182) 2.711 5.986 ( -7.747 0.000 8.039) 11.164 6.113 ( 2.607 0.000 1.099) 2.829 6.461 ( -2.203 -0.000 -1.909) 2.915 6.552 ( 5.227 0.000 2.201) 5.671 6.619 ( 2.015 0.000 1.500) 2.512 7.096 ( -3.732 -0.000 -1.207) 3.922 7.230 ( -8.365 -0.000 -2.233) 8.658 ======================= Grid point 177 (49/59) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 0.948 -1.834 0.000) 2.065 1.127 ( -1.834 0.948 0.000) 2.065 1.353 ( 2.482 2.029 0.000) 3.206 1.353 ( 2.029 2.482 0.000) 3.206 2.142 ( 0.231 -3.634 0.000) 3.642 2.142 ( -3.634 0.231 0.000) 3.642 2.308 ( 0.140 -5.496 0.000) 5.498 2.308 ( -5.496 0.140 0.000) 5.498 2.490 ( -5.456 -6.140 0.000) 8.214 2.490 ( -6.140 -5.456 0.000) 8.214 2.668 ( 1.965 0.153 0.000) 1.971 2.668 ( 0.153 1.965 0.000) 1.971 3.088 ( -2.512 -2.615 0.000) 3.626 3.088 ( -2.615 -2.512 0.000) 3.626 3.186 ( 2.780 2.533 0.000) 3.760 3.186 ( 2.533 2.780 0.000) 3.760 3.500 ( 1.622 -0.961 0.000) 1.886 3.500 ( -0.961 1.622 0.000) 1.886 3.856 ( 4.691 3.888 0.000) 6.093 3.856 ( 3.888 4.691 0.000) 6.093 4.519 ( 5.856 3.355 0.000) 6.749 4.519 ( 3.355 5.856 0.000) 6.749 4.586 ( 3.215 -3.314 0.000) 4.618 4.586 ( -3.314 3.215 -0.000) 4.618 4.912 ( 5.573 -2.858 0.000) 6.263 4.912 ( -2.858 5.573 0.000) 6.263 5.183 ( 5.378 -0.149 0.000) 5.380 5.183 ( -0.149 5.378 -0.000) 5.380 5.411 ( 0.791 0.460 0.000) 0.915 5.411 ( 0.460 0.791 0.000) 0.915 5.524 ( -0.347 -1.565 0.000) 1.603 5.524 ( -1.565 -0.347 0.000) 1.603 5.622 ( 1.400 0.244 0.000) 1.421 5.622 ( 0.244 1.400 0.000) 1.421 5.871 ( -2.503 -10.124 0.000) 10.429 5.871 ( -10.124 -2.503 -0.000) 10.429 6.352 ( 2.437 -8.508 0.000) 8.850 6.352 ( -8.508 2.437 -0.000) 8.850 6.632 ( 2.613 0.596 0.000) 2.680 6.632 ( 0.596 2.613 0.000) 2.680 7.128 ( -1.681 -5.887 0.000) 6.123 7.128 ( -5.887 -1.681 -0.000) 6.123 ======================= Grid point 179 (50/59) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 5.541 -1.635 4.192) 7.139 1.209 ( 2.278 4.377 4.741) 6.843 1.354 ( 1.919 -3.312 7.259) 8.206 1.475 ( -2.575 2.373 7.632) 8.397 2.042 ( 8.251 -8.628 -1.929) 12.093 2.081 ( -1.676 -2.422 -7.386) 7.952 2.215 ( -8.226 -0.155 -1.157) 8.308 2.331 ( -6.260 1.443 -4.243) 7.698 2.447 ( -4.856 -1.154 8.460) 9.823 2.485 ( -5.996 -3.217 4.934) 8.405 2.724 ( 0.895 -0.189 5.928) 5.998 2.765 ( 3.341 1.763 9.520) 10.242 3.008 ( -6.082 -1.500 -1.998) 6.575 3.083 ( -4.790 -3.780 2.926) 6.767 3.213 ( 4.982 1.735 0.968) 5.363 3.275 ( 3.374 4.692 2.124) 6.157 3.444 ( 3.562 -3.788 -1.676) 5.463 3.518 ( -1.728 0.973 -1.675) 2.597 3.793 ( 4.377 1.868 -6.836) 8.329 4.034 ( 5.479 4.671 7.459) 10.367 4.439 ( 4.266 -0.457 -10.866) 11.682 4.471 ( 2.853 -0.314 -9.269) 9.703 4.548 ( -3.359 1.142 -9.756) 10.381 4.576 ( -1.266 1.178 -8.359) 8.536 4.813 ( 10.210 -0.410 -4.271) 11.075 5.002 ( 2.462 5.916 -2.202) 6.776 5.233 ( 3.491 4.876 2.248) 6.404 5.275 ( -0.037 4.876 2.004) 5.272 5.349 ( 0.665 1.823 -2.786) 3.395 5.444 ( -0.877 -1.459 -0.253) 1.721 5.479 ( -3.952 -3.772 1.560) 5.681 5.535 ( -4.045 -0.812 1.801) 4.502 5.644 ( -2.149 -4.337 2.788) 5.585 5.715 ( -1.136 1.749 6.701) 7.018 5.799 ( -1.150 -1.752 2.801) 3.498 5.878 ( -6.820 -0.931 6.625) 9.553 6.236 ( 3.482 -7.491 0.222) 8.264 6.383 ( -6.142 2.201 -0.527) 6.546 6.631 ( 4.845 -1.091 1.886) 5.312 6.675 ( 2.463 -0.035 2.260) 3.343 7.048 ( -4.708 -3.397 -1.478) 5.990 7.103 ( -8.613 -0.253 -1.841) 8.811 ======================= Grid point 180 (51/59) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 6.140 -0.000 -11.924) 13.412 1.342 ( 8.023 0.000 3.914) 8.927 1.498 ( -3.595 0.000 16.289) 16.681 1.574 ( -8.509 -0.000 0.747) 8.542 1.966 ( 5.786 0.000 6.854) 8.970 2.009 ( 4.033 0.000 -0.208) 4.038 2.202 ( -8.895 -0.000 0.743) 8.926 2.333 ( -7.628 0.000 1.789) 7.835 2.544 ( -4.307 0.000 5.887) 7.294 2.558 ( -5.173 0.000 8.608) 10.043 2.767 ( 2.022 0.000 0.845) 2.192 2.914 ( -0.140 0.000 7.966) 7.967 3.013 ( -5.887 0.000 2.404) 6.359 3.097 ( 1.668 0.000 5.731) 5.968 3.246 ( 3.589 0.000 1.516) 3.896 3.327 ( 4.328 0.000 -0.560) 4.364 3.392 ( 2.492 0.000 0.235) 2.503 3.489 ( -4.597 -0.000 -3.200) 5.601 3.737 ( 4.560 -0.000 -3.231) 5.589 4.127 ( 6.433 -0.000 -2.715) 6.982 4.240 ( 2.089 -0.000 -16.070) 16.205 4.321 ( -0.190 -0.000 -12.969) 12.971 4.407 ( -2.563 -0.000 -8.094) 8.491 4.427 ( -0.870 -0.000 -11.082) 11.116 4.770 ( 10.776 -0.000 -4.776) 11.787 5.025 ( 9.686 0.000 0.778) 9.717 5.288 ( 1.283 -0.000 -1.133) 1.712 5.332 ( 1.733 0.000 1.123) 2.065 5.382 ( -0.105 0.000 1.631) 1.635 5.434 ( -0.012 0.000 1.260) 1.260 5.466 ( -3.141 -0.000 0.630) 3.204 5.551 ( -4.695 0.000 2.249) 5.206 5.634 ( -3.708 0.000 3.417) 5.042 5.771 ( -7.852 0.000 2.053) 8.116 5.877 ( 1.654 0.000 8.074) 8.242 5.992 ( -6.351 0.000 7.667) 9.956 6.181 ( 2.897 0.000 0.783) 3.001 6.388 ( -2.969 -0.000 -1.149) 3.184 6.658 ( 4.742 0.000 3.140) 5.687 6.697 ( 4.560 0.000 2.084) 5.014 7.009 ( -6.342 -0.000 -0.945) 6.412 7.069 ( -9.368 -0.000 -3.038) 9.848 ======================= Grid point 187 (52/59) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 3.158 3.158 -13.565) 14.282 1.387 ( 2.813 2.813 6.778) 7.860 1.464 ( -4.905 -4.905 4.645) 8.348 1.517 ( -1.244 -1.244 5.463) 5.739 2.008 ( -0.968 -0.968 4.393) 4.602 2.066 ( -4.621 -4.621 4.842) 8.134 2.177 ( -0.452 -0.452 5.823) 5.858 2.227 ( 1.178 1.178 -3.526) 3.900 2.501 ( -2.493 -2.493 5.899) 6.872 2.524 ( -3.021 -3.021 8.266) 9.305 2.787 ( 0.206 0.206 0.990) 1.031 2.921 ( -0.351 -0.351 7.529) 7.545 2.938 ( -2.287 -2.287 2.089) 3.850 3.122 ( -1.060 -1.060 9.661) 9.776 3.269 ( 2.436 2.436 -0.600) 3.497 3.351 ( 2.053 2.053 3.232) 4.345 3.436 ( 0.067 0.067 -3.400) 3.402 3.445 ( -2.028 -2.028 -4.468) 5.309 3.772 ( 2.903 2.903 -2.859) 5.003 4.166 ( 4.715 4.715 -7.046) 9.701 4.258 ( 0.301 0.301 -15.930) 15.935 4.329 ( -0.741 -0.741 -14.308) 14.346 4.380 ( -1.075 -1.075 -4.408) 4.663 4.419 ( -0.701 -0.701 -9.955) 10.004 4.866 ( 8.201 8.201 -5.752) 12.945 5.118 ( 7.177 7.177 4.027) 10.919 5.297 ( 2.761 2.761 -0.769) 3.980 5.315 ( 1.578 1.578 0.686) 2.335 5.354 ( 2.582 2.582 2.207) 4.267 5.417 ( -0.661 -0.661 -0.755) 1.201 5.492 ( -2.669 -2.669 0.126) 3.777 5.497 ( -1.847 -1.847 5.534) 6.119 5.645 ( -4.633 -4.633 3.592) 7.472 5.673 ( -7.395 -7.395 2.681) 10.797 5.900 ( 1.441 1.441 7.018) 7.308 5.930 ( -0.914 -0.914 6.906) 7.026 6.224 ( -3.419 -3.419 -2.140) 5.287 6.359 ( 1.797 1.797 1.312) 2.861 6.712 ( 1.327 1.327 3.534) 4.002 6.741 ( 1.615 1.615 2.974) 3.750 6.961 ( -4.406 -4.406 -2.605) 6.753 6.970 ( -4.676 -4.676 -2.181) 6.963 ======================= Grid point 188 (53/59) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 2.875 -0.000 -14.750) 15.028 1.330 ( -4.962 -0.000 -11.464) 12.492 1.359 ( -8.185 -0.000 -11.879) 14.426 1.578 ( 0.626 0.000 2.315) 2.399 2.144 ( 5.785 0.000 6.531) 8.725 2.187 ( -0.906 0.000 13.654) 13.684 2.213 ( 1.982 0.000 6.429) 6.727 2.294 ( -4.464 0.000 6.054) 7.522 2.590 ( -2.599 0.000 10.063) 10.393 2.602 ( -4.613 0.000 11.168) 12.083 2.743 ( 0.666 -0.000 -7.199) 7.230 2.981 ( -0.362 0.000 6.885) 6.894 3.007 ( -3.773 0.000 7.056) 8.001 3.209 ( 3.264 0.000 -0.106) 3.266 3.257 ( 1.064 -0.000 -3.656) 3.808 3.315 ( 0.240 -0.000 -6.719) 6.723 3.348 ( -3.009 -0.000 -8.729) 9.232 3.523 ( 1.219 0.000 15.980) 16.026 3.776 ( 3.698 -0.000 -1.572) 4.019 3.910 ( -0.774 -0.000 -24.135) 24.148 4.106 ( 0.284 -0.000 -11.635) 11.638 4.118 ( -1.232 -0.000 -13.246) 13.303 4.339 ( 0.020 -0.000 -0.865) 0.865 4.435 ( 2.633 0.000 6.882) 7.369 4.876 ( 13.680 -0.000 -3.303) 14.073 5.221 ( 10.729 0.000 3.773) 11.373 5.295 ( 1.140 -0.000 -0.577) 1.278 5.327 ( -1.824 -0.000 -0.631) 1.930 5.403 ( 0.564 0.000 -0.117) 0.577 5.425 ( -1.811 -0.000 0.224) 1.825 5.494 ( 1.296 0.000 2.093) 2.461 5.537 ( -1.969 0.000 2.709) 3.349 5.642 ( -2.818 0.000 6.337) 6.936 5.679 ( -9.705 0.000 3.611) 10.355 5.976 ( 1.229 0.000 3.687) 3.886 6.007 ( -3.021 0.000 3.939) 4.965 6.157 ( -3.691 -0.000 -2.403) 4.404 6.387 ( 2.557 0.000 -0.445) 2.596 6.759 ( 4.234 0.000 2.207) 4.774 6.788 ( 3.594 0.000 2.961) 4.656 6.899 ( -7.425 -0.000 -1.971) 7.682 6.916 ( -6.845 -0.000 -1.020) 6.921 ======================= Grid point 196 (54/59) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.000 -0.000 -6.678) 6.678 1.072 ( -0.000 -0.000 -18.211) 18.211 1.072 ( -0.000 -0.000 -18.211) 18.211 1.552 ( -0.000 -0.000 -7.865) 7.865 2.246 ( 0.000 0.000 0.969) 0.969 2.255 ( -0.000 -0.000 -0.675) 0.675 2.255 ( -0.000 -0.000 -0.675) 0.675 2.372 ( 0.000 0.000 8.057) 8.057 2.626 ( -0.000 -0.000 -8.436) 8.436 2.779 ( 0.000 0.000 16.347) 16.347 2.779 ( 0.000 0.000 16.347) 16.347 3.068 ( -0.000 -0.000 -0.029) 0.029 3.068 ( -0.000 -0.000 -0.029) 0.029 3.158 ( -0.000 -0.000 -11.414) 11.414 3.208 ( -0.000 -0.000 -4.419) 4.419 3.223 ( 0.000 0.000 0.881) 0.881 3.223 ( 0.000 0.000 0.881) 0.881 3.582 ( -0.000 -0.000 -21.652) 21.652 3.762 ( -0.000 -0.000 -4.300) 4.300 3.797 ( 0.000 0.000 21.002) 21.002 3.981 ( -0.000 -0.000 -4.969) 4.969 3.981 ( -0.000 -0.000 -4.969) 4.969 4.371 ( 0.000 0.000 3.625) 3.625 4.548 ( 0.000 0.000 5.976) 5.976 5.029 ( 0.000 0.000 5.678) 5.678 5.286 ( -0.000 -0.000 -0.874) 0.874 5.286 ( -0.000 -0.000 -0.874) 0.874 5.381 ( 0.000 0.000 4.869) 4.869 5.386 ( -0.000 -0.000 -1.920) 1.920 5.386 ( -0.000 -0.000 -1.920) 1.920 5.540 ( 0.000 0.000 0.821) 0.821 5.540 ( 0.000 0.000 0.821) 0.821 5.649 ( 0.000 0.000 6.276) 6.276 5.740 ( 0.000 0.000 8.268) 8.268 6.010 ( -0.000 -0.000 -0.077) 0.077 6.010 ( -0.000 -0.000 -0.077) 0.077 6.074 ( -0.000 -0.000 -3.802) 3.802 6.386 ( -0.000 -0.000 -3.227) 3.227 6.810 ( -0.000 -0.000 -2.278) 2.278 6.810 ( -0.000 -0.000 -2.278) 2.278 6.834 ( -0.000 -0.000 -0.454) 0.454 6.883 ( 0.000 0.000 6.211) 6.211 ======================= Grid point 240 (55/59) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 4.058 0.000 0.000) 4.058 1.178 ( -3.537 -0.000 -0.000) 3.537 1.330 ( 5.035 0.000 0.000) 5.035 1.458 ( 2.845 0.000 0.000) 2.845 2.010 ( 12.427 0.000 0.000) 12.427 2.136 ( -1.341 -0.000 -0.000) 1.341 2.228 ( -5.786 -0.000 -0.000) 5.786 2.344 ( -5.159 -0.000 -0.000) 5.159 2.399 ( -6.927 -0.000 -0.000) 6.927 2.404 ( -10.113 -0.000 -0.000) 10.113 2.653 ( 3.198 0.000 0.000) 3.198 2.731 ( 2.013 0.000 0.000) 2.013 2.997 ( -7.230 -0.000 -0.000) 7.230 3.044 ( -9.409 -0.000 -0.000) 9.409 3.217 ( 7.540 0.000 0.000) 7.540 3.335 ( 3.079 0.000 0.000) 3.079 3.394 ( 4.485 0.000 0.000) 4.485 3.540 ( -0.648 -0.000 -0.000) 0.648 3.879 ( 7.981 0.000 0.000) 7.981 3.990 ( 2.327 0.000 0.000) 2.327 4.499 ( 4.199 0.000 0.000) 4.199 4.536 ( 4.365 0.000 0.000) 4.365 4.631 ( -3.609 -0.000 -0.000) 3.609 4.668 ( -1.807 -0.000 -0.000) 1.807 4.816 ( 12.543 0.000 0.000) 12.543 5.076 ( 1.800 0.000 0.000) 1.800 5.290 ( -0.845 -0.000 -0.000) 0.845 5.293 ( 1.724 0.000 0.000) 1.724 5.371 ( -1.076 -0.000 -0.000) 1.076 5.391 ( -0.415 -0.000 -0.000) 0.415 5.463 ( -4.780 -0.000 -0.000) 4.780 5.523 ( -5.413 -0.000 -0.000) 5.413 5.544 ( -2.792 -0.000 -0.000) 2.792 5.718 ( 4.416 0.000 0.000) 4.416 5.775 ( -11.667 -0.000 -0.000) 11.667 5.817 ( -1.480 -0.000 -0.000) 1.480 6.170 ( 5.997 0.000 0.000) 5.997 6.405 ( -6.259 -0.000 -0.000) 6.259 6.610 ( 5.280 0.000 0.000) 5.280 6.657 ( 3.842 0.000 0.000) 3.842 7.033 ( -6.177 -0.000 -0.000) 6.177 7.115 ( -9.845 -0.000 -0.000) 9.845 ======================= Grid point 247 (56/59) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 1.476 -3.915 0.000) 4.184 1.100 ( -3.915 1.476 -0.000) 4.184 1.429 ( 3.397 1.738 0.000) 3.816 1.429 ( 1.738 3.397 0.000) 3.816 2.134 ( 1.868 0.130 0.000) 1.872 2.134 ( 0.130 1.868 0.000) 1.872 2.240 ( -0.717 -3.120 0.000) 3.201 2.240 ( -3.120 -0.717 0.000) 3.201 2.332 ( -4.701 -5.046 0.000) 6.896 2.332 ( -5.046 -4.701 0.000) 6.896 2.710 ( 2.152 1.308 0.000) 2.518 2.710 ( 1.308 2.152 0.000) 2.518 2.954 ( -5.300 -5.570 0.000) 7.689 2.954 ( -5.570 -5.300 0.000) 7.689 3.299 ( 5.419 3.397 0.000) 6.396 3.299 ( 3.397 5.419 0.000) 6.396 3.498 ( 1.970 -3.974 0.000) 4.435 3.498 ( -3.974 1.970 -0.000) 4.435 3.972 ( 3.729 3.386 0.000) 5.037 3.972 ( 3.386 3.729 0.000) 5.037 4.559 ( 2.126 -1.275 0.000) 2.479 4.559 ( -1.275 2.126 -0.000) 2.479 4.614 ( 0.699 -0.767 0.000) 1.037 4.614 ( -0.767 0.699 0.000) 1.037 5.012 ( 8.278 3.120 0.000) 8.847 5.012 ( 3.120 8.278 0.000) 8.847 5.267 ( 3.912 2.651 0.000) 4.726 5.267 ( 2.651 3.912 0.000) 4.726 5.396 ( -0.722 -1.567 0.000) 1.725 5.396 ( -1.567 -0.722 0.000) 1.725 5.447 ( -2.056 -4.186 0.000) 4.663 5.447 ( -4.186 -2.056 0.000) 4.663 5.608 ( -1.599 -8.041 0.000) 8.199 5.608 ( -8.041 -1.599 0.000) 8.199 5.777 ( 0.923 0.093 0.000) 0.927 5.777 ( 0.093 0.923 0.000) 0.927 6.295 ( 1.560 -2.911 0.000) 3.303 6.295 ( -2.911 1.560 0.000) 3.303 6.677 ( 2.354 1.233 0.000) 2.658 6.677 ( 1.233 2.354 0.000) 2.658 7.004 ( -2.898 -6.729 0.000) 7.326 7.004 ( -6.729 -2.898 -0.000) 7.326 ======================= Grid point 249 (57/59) ======================= q-point: (-0.38 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 3.221 0.000 11.458) 11.902 1.226 ( -2.818 0.000 15.342) 15.598 1.360 ( 1.180 -0.000 -5.805) 5.924 1.493 ( 1.749 0.000 2.048) 2.693 2.025 ( 0.292 -0.000 -9.402) 9.407 2.076 ( -5.269 -0.000 -7.972) 9.556 2.144 ( 4.000 -0.000 -1.342) 4.220 2.289 ( -1.397 -0.000 -1.630) 2.147 2.379 ( -3.922 0.000 9.237) 10.035 2.385 ( -4.200 0.000 9.205) 10.117 2.733 ( 0.492 0.000 5.007) 5.031 2.823 ( 3.322 0.000 7.593) 8.288 2.908 ( -5.765 -0.000 0.943) 5.842 2.961 ( -6.026 0.000 7.322) 9.483 3.305 ( 5.847 0.000 -0.946) 5.924 3.376 ( 2.412 0.000 0.152) 2.417 3.430 ( 1.874 -0.000 -1.493) 2.396 3.496 ( -3.611 -0.000 -2.504) 4.394 3.867 ( 3.206 -0.000 -8.115) 8.725 4.144 ( 4.620 0.000 10.128) 11.132 4.470 ( 1.466 -0.000 -12.131) 12.219 4.490 ( 1.070 -0.000 -11.435) 11.485 4.514 ( -2.311 -0.000 -10.554) 10.804 4.555 ( -2.059 -0.000 -9.767) 9.981 4.987 ( 11.468 -0.000 -3.366) 11.952 5.125 ( 6.662 0.000 2.425) 7.090 5.322 ( 2.566 0.000 0.808) 2.690 5.333 ( 1.678 0.000 1.455) 2.221 5.359 ( 0.158 0.000 1.072) 1.083 5.396 ( -2.332 0.000 2.004) 3.075 5.410 ( -1.065 0.000 1.578) 1.903 5.467 ( -4.568 0.000 1.856) 4.931 5.532 ( -3.492 0.000 2.448) 4.264 5.609 ( -11.219 -0.000 0.783) 11.246 5.816 ( 2.342 0.000 5.965) 6.408 5.843 ( -1.514 0.000 6.026) 6.213 6.231 ( 2.068 -0.000 -2.733) 3.427 6.350 ( -1.125 0.000 2.490) 2.732 6.685 ( 3.790 0.000 1.319) 4.013 6.718 ( 2.883 0.000 2.313) 3.696 6.942 ( -5.035 -0.000 -1.319) 5.205 6.973 ( -8.319 -0.000 -1.559) 8.464 ======================= Grid point 257 (58/59) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -0.000 -0.000 -16.579) 16.579 1.376 ( 0.000 0.000 4.099) 4.099 1.376 ( 0.000 0.000 4.099) 4.099 1.558 ( 0.000 0.000 3.340) 3.340 1.989 ( 0.000 0.000 7.562) 7.562 1.989 ( 0.000 0.000 7.562) 7.562 2.189 ( 0.000 0.000 4.012) 4.012 2.262 ( -0.000 -0.000 -2.980) 2.980 2.461 ( 0.000 0.000 6.989) 6.989 2.461 ( 0.000 0.000 6.989) 6.989 2.796 ( 0.000 0.000 1.440) 1.440 2.900 ( 0.000 0.000 4.230) 4.230 2.900 ( 0.000 0.000 4.230) 4.230 3.117 ( 0.000 0.000 15.769) 15.769 3.322 ( -0.000 -0.000 -3.413) 3.413 3.401 ( -0.000 -0.000 -4.544) 4.544 3.401 ( -0.000 -0.000 -4.544) 4.544 3.417 ( 0.000 0.000 2.098) 2.098 3.818 ( -0.000 -0.000 -2.224) 2.224 4.214 ( -0.000 -0.000 -19.584) 19.584 4.309 ( -0.000 -0.000 -15.755) 15.755 4.309 ( -0.000 -0.000 -15.755) 15.755 4.340 ( 0.000 0.000 7.703) 7.703 4.411 ( -0.000 -0.000 -9.186) 9.186 5.023 ( -0.000 -0.000 -3.324) 3.324 5.255 ( 0.000 0.000 4.845) 4.845 5.316 ( -0.000 -0.000 -1.650) 1.650 5.316 ( -0.000 -0.000 -1.650) 1.650 5.415 ( 0.000 0.000 0.091) 0.091 5.415 ( 0.000 0.000 0.091) 0.091 5.480 ( 0.000 0.000 7.041) 7.041 5.500 ( 0.000 0.000 9.000) 9.000 5.512 ( 0.000 0.000 0.928) 0.928 5.512 ( 0.000 0.000 0.928) 0.928 5.919 ( 0.000 0.000 6.390) 6.390 5.919 ( 0.000 0.000 6.390) 6.390 6.180 ( -0.000 -0.000 -4.111) 4.111 6.397 ( 0.000 0.000 2.278) 2.278 6.743 ( 0.000 0.000 3.463) 3.463 6.785 ( 0.000 0.000 3.160) 3.160 6.876 ( -0.000 -0.000 -2.461) 2.461 6.876 ( -0.000 -0.000 -2.461) 2.461 ======================= Grid point 318 (59/59) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.65e-04 1.65e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 0.000 0.000 0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.468 ( -0.000 -0.000 -4.954) 4.954 1.468 ( 0.000 0.000 4.954) 4.954 2.158 ( -0.000 -0.000 -0.000) 0.000 2.158 ( -0.000 -0.000 -0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.252 ( -0.000 -0.000 -6.641) 6.641 2.252 ( 0.000 0.000 6.641) 6.641 2.746 ( -0.000 -0.000 -6.992) 6.992 2.746 ( 0.000 0.000 6.992) 6.992 2.856 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 3.390 ( -0.000 -0.000 -1.695) 1.695 3.390 ( 0.000 0.000 1.695) 1.695 3.456 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 4.026 ( -0.000 -0.000 -11.392) 11.392 4.026 ( 0.000 0.000 11.392) 11.392 4.575 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.595 ( -0.000 -0.000 -1.925) 1.925 4.595 ( 0.000 0.000 1.925) 1.925 5.130 ( -0.000 -0.000 -4.139) 4.139 5.130 ( 0.000 0.000 4.139) 4.139 5.341 ( -0.000 -0.000 -0.140) 0.140 5.341 ( 0.000 0.000 0.140) 0.140 5.370 ( -0.000 -0.000 -0.000) 0.000 5.370 ( -0.000 -0.000 -0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 6.296 ( -0.000 -0.000 -4.504) 4.504 6.296 ( 0.000 0.000 4.504) 4.504 6.716 ( -0.000 -0.000 -1.240) 1.240 6.716 ( 0.000 0.000 1.240) 1.240 6.915 ( 0.000 0.000 0.000) 0.000 6.915 ( 0.000 0.000 0.000) 0.000 =================== 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 3/21504 10.0 16.459 16.459 22.284 0.000 0.000 0.000 3/21504 20.0 4.527 4.527 6.853 0.000 0.000 0.000 3/21504 30.0 2.730 2.730 4.318 0.000 0.000 0.000 3/21504 40.0 2.016 2.016 3.366 0.000 0.000 0.000 3/21504 50.0 1.616 1.616 2.827 0.000 0.000 0.000 3/21504 60.0 1.356 1.356 2.452 0.000 0.000 0.000 3/21504 70.0 1.172 1.172 2.167 0.000 0.000 0.000 3/21504 80.0 1.035 1.035 1.941 0.000 0.000 0.000 3/21504 90.0 0.928 0.928 1.757 0.000 0.000 0.000 3/21504 100.0 0.842 0.842 1.604 0.000 0.000 0.000 3/21504 110.0 0.771 0.771 1.475 0.000 0.000 0.000 3/21504 120.0 0.711 0.711 1.364 0.000 0.000 0.000 3/21504 130.0 0.660 0.660 1.268 0.000 0.000 0.000 3/21504 140.0 0.615 0.615 1.185 0.000 0.000 0.000 3/21504 150.0 0.577 0.577 1.112 0.000 0.000 0.000 3/21504 160.0 0.543 0.543 1.047 0.000 0.000 0.000 3/21504 170.0 0.512 0.512 0.989 0.000 0.000 0.000 3/21504 180.0 0.485 0.485 0.937 0.000 0.000 0.000 3/21504 190.0 0.461 0.461 0.890 0.000 0.000 0.000 3/21504 200.0 0.439 0.439 0.847 0.000 0.000 0.000 3/21504 210.0 0.419 0.419 0.809 0.000 0.000 0.000 3/21504 220.0 0.400 0.400 0.773 0.000 0.000 0.000 3/21504 230.0 0.383 0.383 0.741 0.000 0.000 0.000 3/21504 240.0 0.368 0.368 0.711 0.000 0.000 0.000 3/21504 250.0 0.354 0.354 0.683 0.000 0.000 0.000 3/21504 260.0 0.340 0.340 0.658 0.000 0.000 0.000 3/21504 270.0 0.328 0.328 0.634 0.000 0.000 0.000 3/21504 280.0 0.317 0.317 0.612 0.000 0.000 0.000 3/21504 290.0 0.306 0.306 0.592 0.000 0.000 0.000 3/21504 300.0 0.296 0.296 0.572 0.000 0.000 0.000 3/21504 310.0 0.287 0.287 0.554 0.000 0.000 0.000 3/21504 320.0 0.278 0.278 0.537 0.000 0.000 0.000 3/21504 330.0 0.270 0.270 0.521 0.000 0.000 0.000 3/21504 340.0 0.262 0.262 0.506 0.000 0.000 0.000 3/21504 350.0 0.255 0.255 0.492 0.000 0.000 0.000 3/21504 360.0 0.248 0.248 0.479 0.000 0.000 0.000 3/21504 370.0 0.241 0.241 0.466 0.000 0.000 0.000 3/21504 380.0 0.235 0.235 0.454 0.000 0.000 0.000 3/21504 390.0 0.229 0.229 0.442 0.000 0.000 0.000 3/21504 400.0 0.223 0.223 0.431 0.000 0.000 0.000 3/21504 410.0 0.218 0.218 0.421 0.000 0.000 0.000 3/21504 420.0 0.213 0.213 0.411 0.000 0.000 0.000 3/21504 430.0 0.208 0.208 0.402 0.000 0.000 0.000 3/21504 440.0 0.203 0.203 0.393 0.000 0.000 0.000 3/21504 450.0 0.199 0.199 0.384 0.000 0.000 0.000 3/21504 460.0 0.194 0.194 0.376 0.000 0.000 0.000 3/21504 470.0 0.190 0.190 0.368 0.000 0.000 0.000 3/21504 480.0 0.186 0.186 0.360 0.000 0.000 0.000 3/21504 490.0 0.183 0.183 0.353 0.000 0.000 0.000 3/21504 500.0 0.179 0.179 0.346 0.000 0.000 0.000 3/21504 510.0 0.176 0.176 0.339 0.000 0.000 0.000 3/21504 520.0 0.172 0.172 0.333 0.000 0.000 0.000 3/21504 530.0 0.169 0.169 0.327 0.000 0.000 0.000 3/21504 540.0 0.166 0.166 0.321 0.000 0.000 0.000 3/21504 550.0 0.163 0.163 0.315 0.000 0.000 0.000 3/21504 560.0 0.160 0.160 0.309 0.000 0.000 0.000 3/21504 570.0 0.157 0.157 0.304 0.000 0.000 0.000 3/21504 580.0 0.155 0.155 0.299 0.000 0.000 0.000 3/21504 590.0 0.152 0.152 0.294 0.000 0.000 0.000 3/21504 600.0 0.149 0.149 0.289 0.000 0.000 0.000 3/21504 610.0 0.147 0.147 0.284 0.000 0.000 0.000 3/21504 620.0 0.145 0.145 0.280 0.000 0.000 0.000 3/21504 630.0 0.142 0.142 0.275 0.000 0.000 0.000 3/21504 640.0 0.140 0.140 0.271 0.000 0.000 0.000 3/21504 650.0 0.138 0.138 0.267 0.000 0.000 0.000 3/21504 660.0 0.136 0.136 0.263 0.000 0.000 0.000 3/21504 670.0 0.134 0.134 0.259 0.000 0.000 0.000 3/21504 680.0 0.132 0.132 0.255 0.000 0.000 0.000 3/21504 690.0 0.130 0.130 0.251 0.000 0.000 0.000 3/21504 700.0 0.128 0.128 0.248 0.000 0.000 0.000 3/21504 710.0 0.126 0.126 0.244 0.000 0.000 0.000 3/21504 720.0 0.125 0.125 0.241 0.000 0.000 0.000 3/21504 730.0 0.123 0.123 0.238 0.000 0.000 0.000 3/21504 740.0 0.121 0.121 0.234 0.000 0.000 0.000 3/21504 750.0 0.120 0.120 0.231 0.000 0.000 0.000 3/21504 760.0 0.118 0.118 0.228 0.000 0.000 0.000 3/21504 770.0 0.117 0.117 0.225 0.000 0.000 0.000 3/21504 780.0 0.115 0.115 0.222 0.000 0.000 0.000 3/21504 790.0 0.114 0.114 0.220 0.000 0.000 0.000 3/21504 800.0 0.112 0.112 0.217 0.000 0.000 0.000 3/21504 810.0 0.111 0.111 0.214 0.000 0.000 0.000 3/21504 820.0 0.110 0.110 0.212 0.000 0.000 0.000 3/21504 830.0 0.108 0.108 0.209 0.000 0.000 0.000 3/21504 840.0 0.107 0.107 0.207 0.000 0.000 0.000 3/21504 850.0 0.106 0.106 0.204 0.000 0.000 0.000 3/21504 860.0 0.104 0.104 0.202 0.000 0.000 0.000 3/21504 870.0 0.103 0.103 0.200 0.000 0.000 0.000 3/21504 880.0 0.102 0.102 0.197 0.000 0.000 0.000 3/21504 890.0 0.101 0.101 0.195 0.000 0.000 0.000 3/21504 900.0 0.100 0.100 0.193 0.000 0.000 0.000 3/21504 910.0 0.099 0.099 0.191 0.000 0.000 0.000 3/21504 920.0 0.098 0.098 0.189 0.000 0.000 0.000 3/21504 930.0 0.097 0.097 0.187 0.000 0.000 0.000 3/21504 940.0 0.096 0.096 0.185 0.000 0.000 0.000 3/21504 950.0 0.095 0.095 0.183 0.000 0.000 0.000 3/21504 960.0 0.094 0.094 0.181 0.000 0.000 0.000 3/21504 970.0 0.093 0.093 0.179 0.000 0.000 0.000 3/21504 980.0 0.092 0.092 0.177 0.000 0.000 0.000 3/21504 990.0 0.091 0.091 0.175 0.000 0.000 0.000 3/21504 1000.0 0.090 0.090 0.174 0.000 0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:27:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|