----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:26:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.370205520432505 0.000000000000000 0.000000000000000 b -4.685102760216252 8.114836019375735 0.000000000000000 c 0.000000000000000 0.000000000000000 5.847207170000000 Atomic positions (fractional): *1 Pr 0.66666666666667 0.33333333333333 0.25000000000000 140.908 2 Pr 0.33333333333333 0.66666666666667 0.75000000000000 140.908 *3 Cl 0.29317204963469 0.38594052854239 0.25000000000000 35.453 4 Cl 0.90723152109230 0.29317204963469 0.75000000000000 35.453 5 Cl 0.38594052854239 0.09276847890770 0.75000000000000 35.453 6 Cl 0.61405947145761 0.90723152109230 0.25000000000000 35.453 7 Cl 0.09276847890770 0.70682795036531 0.25000000000000 35.453 8 Cl 0.70682795036531 0.61405947145761 0.75000000000000 35.453 *9 O 0.46988322391130 0.44292542017933 0.25000000000000 15.999 10 O 0.02695780373197 0.46988322391130 0.75000000000000 15.999 11 O 0.44292542017933 0.97304219626803 0.75000000000000 15.999 12 O 0.55707457982067 0.02695780373197 0.25000000000000 15.999 13 O 0.97304219626803 0.53011677608870 0.25000000000000 15.999 14 O 0.53011677608870 0.55707457982067 0.75000000000000 15.999 *15 O 0.80153703014150 0.25678958712053 0.95115474307650 15.999 16 O 0.54474744302097 0.80153703014150 0.45115474307650 15.999 17 O 0.25678958712053 0.45525255697903 0.45115474307650 15.999 18 O 0.74321041287947 0.54474744302097 0.95115474307650 15.999 19 O 0.45525255697903 0.19846296985850 0.95115474307650 15.999 20 O 0.19846296985850 0.74321041287947 0.45115474307650 15.999 21 O 0.19846296985850 0.74321041287947 0.04884525692350 15.999 22 O 0.45525255697903 0.19846296985850 0.54884525692350 15.999 23 O 0.74321041287947 0.54474744302097 0.54884525692350 15.999 24 O 0.25678958712053 0.45525255697903 0.04884525692350 15.999 25 O 0.54474744302097 0.80153703014150 0.04884525692350 15.999 26 O 0.80153703014150 0.25678958712053 0.54884525692350 15.999 *27 O 0.19551937473547 0.21235240435937 0.25000000000000 15.999 28 O 0.98316697037610 0.19551937473547 0.75000000000000 15.999 29 O 0.21235240435937 0.01683302962390 0.75000000000000 15.999 30 O 0.78764759564063 0.98316697037610 0.25000000000000 15.999 31 O 0.01683302962390 0.80448062526453 0.25000000000000 15.999 32 O 0.80448062526453 0.78764759564063 0.75000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.370205520432505 0.000000000000000 0.000000000000000 b -4.685102760216252 8.114836019375735 0.000000000000000 c 0.000000000000000 0.000000000000000 5.847207170000000 Atomic positions (fractional): *1 Pr 0.66666666666667 0.33333333333333 0.25000000000000 140.908 > 1 2 Pr 0.33333333333333 0.66666666666667 0.75000000000000 140.908 > 2 *3 Cl 0.29317204963469 0.38594052854239 0.25000000000000 35.453 > 3 4 Cl 0.90723152109230 0.29317204963469 0.75000000000000 35.453 > 4 5 Cl 0.38594052854239 0.09276847890770 0.75000000000000 35.453 > 5 6 Cl 0.61405947145761 0.90723152109230 0.25000000000000 35.453 > 6 7 Cl 0.09276847890770 0.70682795036531 0.25000000000000 35.453 > 7 8 Cl 0.70682795036531 0.61405947145761 0.75000000000000 35.453 > 8 *9 O 0.46988322391130 0.44292542017933 0.25000000000000 15.999 > 9 10 O 0.02695780373197 0.46988322391130 0.75000000000000 15.999 > 10 11 O 0.44292542017933 0.97304219626803 0.75000000000000 15.999 > 11 12 O 0.55707457982067 0.02695780373197 0.25000000000000 15.999 > 12 13 O 0.97304219626803 0.53011677608870 0.25000000000000 15.999 > 13 14 O 0.53011677608870 0.55707457982067 0.75000000000000 15.999 > 14 *15 O 0.80153703014150 0.25678958712053 0.95115474307650 15.999 > 15 16 O 0.54474744302097 0.80153703014150 0.45115474307650 15.999 > 16 17 O 0.25678958712053 0.45525255697903 0.45115474307650 15.999 > 17 18 O 0.74321041287947 0.54474744302097 0.95115474307650 15.999 > 18 19 O 0.45525255697903 0.19846296985850 0.95115474307650 15.999 > 19 20 O 0.19846296985850 0.74321041287947 0.45115474307650 15.999 > 20 21 O 0.19846296985850 0.74321041287947 0.04884525692350 15.999 > 21 22 O 0.45525255697903 0.19846296985850 0.54884525692350 15.999 > 22 23 O 0.74321041287947 0.54474744302097 0.54884525692350 15.999 > 23 24 O 0.25678958712053 0.45525255697903 0.04884525692350 15.999 > 24 25 O 0.54474744302097 0.80153703014150 0.04884525692350 15.999 > 25 26 O 0.80153703014150 0.25678958712053 0.54884525692350 15.999 > 26 *27 O 0.19551937473547 0.21235240435937 0.25000000000000 15.999 > 27 28 O 0.98316697037610 0.19551937473547 0.75000000000000 15.999 > 28 29 O 0.21235240435937 0.01683302962390 0.75000000000000 15.999 > 29 30 O 0.78764759564063 0.98316697037610 0.25000000000000 15.999 > 30 31 O 0.01683302962390 0.80448062526453 0.25000000000000 15.999 > 31 32 O 0.80448062526453 0.78764759564063 0.75000000000000 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.370205520432505 0.000000000000000 0.000000000000000 b -4.685102760216252 8.114836019375735 0.000000000000000 c 0.000000000000000 0.000000000000000 11.694414340000000 Atomic positions (fractional): *1 Pr 0.66666666666667 0.33333333333333 0.12500000000000 140.908 > 1 2 Pr 0.66666666666667 0.33333333333333 0.62500000000000 140.908 > 1 3 Pr 0.33333333333333 0.66666666666667 0.37500000000000 140.908 > 2 4 Pr 0.33333333333333 0.66666666666667 0.87500000000000 140.908 > 2 *5 Cl 0.29317204963469 0.38594052854239 0.12500000000000 35.453 > 3 6 Cl 0.29317204963469 0.38594052854239 0.62500000000000 35.453 > 3 7 Cl 0.90723152109230 0.29317204963469 0.37500000000000 35.453 > 4 8 Cl 0.90723152109230 0.29317204963469 0.87500000000000 35.453 > 4 9 Cl 0.38594052854239 0.09276847890770 0.37500000000000 35.453 > 5 10 Cl 0.38594052854239 0.09276847890770 0.87500000000000 35.453 > 5 11 Cl 0.61405947145761 0.90723152109230 0.12500000000000 35.453 > 6 12 Cl 0.61405947145761 0.90723152109230 0.62500000000000 35.453 > 6 13 Cl 0.09276847890770 0.70682795036531 0.12500000000000 35.453 > 7 14 Cl 0.09276847890770 0.70682795036531 0.62500000000000 35.453 > 7 15 Cl 0.70682795036531 0.61405947145761 0.37500000000000 35.453 > 8 16 Cl 0.70682795036531 0.61405947145761 0.87500000000000 35.453 > 8 *17 O 0.46988322391130 0.44292542017933 0.12500000000000 15.999 > 9 18 O 0.46988322391130 0.44292542017933 0.62500000000000 15.999 > 9 19 O 0.02695780373197 0.46988322391130 0.37500000000000 15.999 > 10 20 O 0.02695780373197 0.46988322391130 0.87500000000000 15.999 > 10 21 O 0.44292542017933 0.97304219626803 0.37500000000000 15.999 > 11 22 O 0.44292542017933 0.97304219626803 0.87500000000000 15.999 > 11 23 O 0.55707457982067 0.02695780373197 0.12500000000000 15.999 > 12 24 O 0.55707457982067 0.02695780373197 0.62500000000000 15.999 > 12 25 O 0.97304219626803 0.53011677608870 0.12500000000000 15.999 > 13 26 O 0.97304219626803 0.53011677608870 0.62500000000000 15.999 > 13 27 O 0.53011677608870 0.55707457982067 0.37500000000000 15.999 > 14 28 O 0.53011677608870 0.55707457982067 0.87500000000000 15.999 > 14 *29 O 0.80153703014150 0.25678958712053 0.47557737153825 15.999 > 15 30 O 0.80153703014150 0.25678958712053 0.97557737153825 15.999 > 15 31 O 0.54474744302097 0.80153703014150 0.22557737153825 15.999 > 16 32 O 0.54474744302097 0.80153703014150 0.72557737153825 15.999 > 16 33 O 0.25678958712053 0.45525255697903 0.22557737153825 15.999 > 17 34 O 0.25678958712053 0.45525255697903 0.72557737153825 15.999 > 17 35 O 0.74321041287947 0.54474744302097 0.47557737153825 15.999 > 18 36 O 0.74321041287947 0.54474744302097 0.97557737153825 15.999 > 18 37 O 0.45525255697903 0.19846296985850 0.47557737153825 15.999 > 19 38 O 0.45525255697903 0.19846296985850 0.97557737153825 15.999 > 19 39 O 0.19846296985850 0.74321041287947 0.22557737153825 15.999 > 20 40 O 0.19846296985850 0.74321041287947 0.72557737153825 15.999 > 20 41 O 0.19846296985850 0.74321041287947 0.02442262846175 15.999 > 21 42 O 0.19846296985850 0.74321041287947 0.52442262846175 15.999 > 21 43 O 0.45525255697903 0.19846296985850 0.27442262846175 15.999 > 22 44 O 0.45525255697903 0.19846296985850 0.77442262846175 15.999 > 22 45 O 0.74321041287947 0.54474744302097 0.27442262846175 15.999 > 23 46 O 0.74321041287947 0.54474744302097 0.77442262846175 15.999 > 23 47 O 0.25678958712053 0.45525255697903 0.02442262846175 15.999 > 24 48 O 0.25678958712053 0.45525255697903 0.52442262846175 15.999 > 24 49 O 0.54474744302097 0.80153703014150 0.02442262846175 15.999 > 25 50 O 0.54474744302097 0.80153703014150 0.52442262846175 15.999 > 25 51 O 0.80153703014150 0.25678958712053 0.27442262846175 15.999 > 26 52 O 0.80153703014150 0.25678958712053 0.77442262846175 15.999 > 26 *53 O 0.19551937473547 0.21235240435937 0.12500000000000 15.999 > 27 54 O 0.19551937473547 0.21235240435937 0.62500000000000 15.999 > 27 55 O 0.98316697037610 0.19551937473547 0.37500000000000 15.999 > 28 56 O 0.98316697037610 0.19551937473547 0.87500000000000 15.999 > 28 57 O 0.21235240435937 0.01683302962390 0.37500000000000 15.999 > 29 58 O 0.21235240435937 0.01683302962390 0.87500000000000 15.999 > 29 59 O 0.78764759564063 0.98316697037610 0.12500000000000 15.999 > 30 60 O 0.78764759564063 0.98316697037610 0.62500000000000 15.999 > 30 61 O 0.01683302962390 0.80448062526453 0.12500000000000 15.999 > 31 62 O 0.01683302962390 0.80448062526453 0.62500000000000 15.999 > 31 63 O 0.80448062526453 0.78764759564063 0.37500000000000 15.999 > 32 64 O 0.80448062526453 0.78764759564063 0.87500000000000 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6248547 -0.0000000 0.0000000 0.0000000 2.6248547 0.0000000 0.0000000 0.0000000 2.8033625 -------------------------- Born effective charges -------------------------- 1 Pr 4.2583541 -0.5818232 0.0000000 0.5818232 4.2583541 -0.0000000 0.0000000 0.0000000 5.3894418 2 Pr 4.2583541 -0.5818232 0.0000000 0.5818232 4.2583541 -0.0000000 0.0000000 0.0000000 5.3894418 3 Cl 3.9610400 -0.0424288 0.0000000 -0.9510117 2.9521596 -0.0000000 0.0000000 0.0000000 3.9633774 4 Cl 3.6345520 1.1395096 0.0000000 0.2309267 3.2786475 -0.0000000 0.0000000 0.0000000 3.9633774 5 Cl 2.7742073 0.2657936 0.0000000 -0.6427894 4.1389922 -0.0000000 0.0000000 0.0000000 3.9633774 6 Cl 2.7742073 0.2657936 0.0000000 -0.6427894 4.1389922 -0.0000000 0.0000000 0.0000000 3.9633774 7 Cl 3.6345520 1.1395096 0.0000000 0.2309267 3.2786475 -0.0000000 0.0000000 0.0000000 3.9633774 8 Cl 3.9610400 -0.0424288 0.0000000 -0.9510117 2.9521596 -0.0000000 0.0000000 0.0000000 3.9633774 9 O -2.6605769 -0.1587810 0.0000000 0.2622036 -0.7196510 -0.0000000 0.0000000 0.0000000 -0.7642648 10 O -1.2496658 -1.0767935 0.0000000 -0.6558089 -2.1305622 -0.0000000 0.0000000 0.0000000 -0.7642648 11 O -1.1600992 0.6040976 0.0000000 1.0250822 -2.2201288 -0.0000000 0.0000000 0.0000000 -0.7642648 12 O -1.1600992 0.6040976 0.0000000 1.0250822 -2.2201288 -0.0000000 0.0000000 0.0000000 -0.7642648 13 O -1.2496658 -1.0767935 0.0000000 -0.6558089 -2.1305622 -0.0000000 0.0000000 0.0000000 -0.7642648 14 O -2.6605769 -0.1587810 0.0000000 0.2622036 -0.7196510 -0.0000000 0.0000000 0.0000000 -0.7642648 15 O -1.4806582 -0.1994303 0.9864313 -0.1935365 -0.7384141 0.1862239 1.0628665 0.1276041 -2.1708975 16 O -0.7538155 -0.2261064 0.3319410 -0.2202125 -1.4652568 0.9473865 0.4209248 0.9842714 -2.1708975 17 O -1.0941347 0.4166959 0.6544903 0.4225898 -1.1249376 -0.7611626 0.6419416 -0.8566673 -2.1708975 18 O -1.0941347 0.4166959 -0.6544903 0.4225898 -1.1249376 0.7611626 -0.6419416 0.8566673 -2.1708975 19 O -0.7538155 -0.2261064 -0.3319410 -0.2202125 -1.4652568 -0.9473865 -0.4209248 -0.9842714 -2.1708975 20 O -1.4806582 -0.1994303 -0.9864313 -0.1935365 -0.7384141 -0.1862239 -1.0628665 -0.1276041 -2.1708975 21 O -1.4806582 -0.1994303 0.9864313 -0.1935365 -0.7384141 0.1862239 1.0628665 0.1276041 -2.1708975 22 O -0.7538155 -0.2261064 0.3319410 -0.2202125 -1.4652568 0.9473865 0.4209248 0.9842714 -2.1708975 23 O -1.0941347 0.4166959 0.6544903 0.4225898 -1.1249376 -0.7611626 0.6419416 -0.8566673 -2.1708975 24 O -1.0941347 0.4166959 -0.6544903 0.4225898 -1.1249376 0.7611626 -0.6419416 0.8566673 -2.1708975 25 O -0.7538155 -0.2261064 -0.3319410 -0.2202125 -1.4652568 -0.9473865 -0.4209248 -0.9842714 -2.1708975 26 O -1.4806582 -0.1994303 -0.9864313 -0.1935365 -0.7384141 -0.1862239 -1.0628665 -0.1276041 -2.1708975 27 O -0.6608714 0.0063687 0.0000000 0.0942972 -1.2728582 -0.0000000 0.0000000 0.0000000 -0.6537983 28 O -1.1634511 0.1958674 0.0000000 0.2837958 -0.7702785 -0.0000000 0.0000000 0.0000000 -0.6537983 29 O -1.0762719 -0.3341288 0.0000000 -0.2462003 -0.8574577 -0.0000000 0.0000000 0.0000000 -0.6537983 30 O -1.0762719 -0.3341288 0.0000000 -0.2462003 -0.8574577 -0.0000000 0.0000000 0.0000000 -0.6537983 31 O -1.1634511 0.1958674 0.0000000 0.2837958 -0.7702785 -0.0000000 0.0000000 0.0000000 -0.6537983 32 O -0.6608714 0.0063687 0.0000000 0.0942972 -1.2728582 -0.0000000 0.0000000 0.0000000 -0.6537983 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 9312/9312 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 810 Number of blocks in projector: 363 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 112 Use standard eigh solver. Tree of FC basis block matrices: - (810, 784), data: False |-- (112, 107), data: True |-- (274, 270), data: True |-- (424, 407), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 320 - Time: 0.448 Solver_block: 200 / 320 - Time: 0.466 Solver_block: 300 / 320 - Time: 0.463 Solver_block: 320 / 320 - Time: 0.134 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.545 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 9312/9312 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 810 Number of blocks in projector: 363 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 112 Use standard eigh solver. Tree of FC basis block matrices: - (810, 784), data: False |-- (112, 107), data: True |-- (274, 270), data: True |-- (424, 407), 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 08:26:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:26:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.370205520432505 0.000000000000000 0.000000000000000 b -4.685102760216252 8.114836019375735 0.000000000000000 c 0.000000000000000 0.000000000000000 5.847207170000000 Atomic positions (fractional): 1 Pr 0.66666666666667 0.33333333333333 0.25000000000000 140.908 2 Pr 0.33333333333333 0.66666666666667 0.75000000000000 140.908 3 Cl 0.29317204963469 0.38594052854239 0.25000000000000 35.453 4 Cl 0.90723152109230 0.29317204963469 0.75000000000000 35.453 5 Cl 0.38594052854239 0.09276847890770 0.75000000000000 35.453 6 Cl 0.61405947145761 0.90723152109230 0.25000000000000 35.453 7 Cl 0.09276847890770 0.70682795036531 0.25000000000000 35.453 8 Cl 0.70682795036531 0.61405947145761 0.75000000000000 35.453 9 O 0.46988322391130 0.44292542017933 0.25000000000000 15.999 10 O 0.02695780373197 0.46988322391130 0.75000000000000 15.999 11 O 0.44292542017933 0.97304219626803 0.75000000000000 15.999 12 O 0.55707457982067 0.02695780373197 0.25000000000000 15.999 13 O 0.97304219626803 0.53011677608870 0.25000000000000 15.999 14 O 0.53011677608870 0.55707457982067 0.75000000000000 15.999 15 O 0.80153703014150 0.25678958712053 0.95115474307650 15.999 16 O 0.54474744302097 0.80153703014150 0.45115474307650 15.999 17 O 0.25678958712053 0.45525255697903 0.45115474307650 15.999 18 O 0.74321041287947 0.54474744302097 0.95115474307650 15.999 19 O 0.45525255697903 0.19846296985850 0.95115474307650 15.999 20 O 0.19846296985850 0.74321041287947 0.45115474307650 15.999 21 O 0.19846296985850 0.74321041287947 0.04884525692350 15.999 22 O 0.45525255697903 0.19846296985850 0.54884525692350 15.999 23 O 0.74321041287947 0.54474744302097 0.54884525692350 15.999 24 O 0.25678958712053 0.45525255697903 0.04884525692350 15.999 25 O 0.54474744302097 0.80153703014150 0.04884525692350 15.999 26 O 0.80153703014150 0.25678958712053 0.54884525692350 15.999 27 O 0.19551937473547 0.21235240435937 0.25000000000000 15.999 28 O 0.98316697037610 0.19551937473547 0.75000000000000 15.999 29 O 0.21235240435937 0.01683302962390 0.75000000000000 15.999 30 O 0.78764759564063 0.98316697037610 0.25000000000000 15.999 31 O 0.01683302962390 0.80448062526453 0.25000000000000 15.999 32 O 0.80448062526453 0.78764759564063 0.75000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.370205520432505 0.000000000000000 0.000000000000000 b -4.685102760216252 8.114836019375735 0.000000000000000 c 0.000000000000000 0.000000000000000 11.694414340000000 Atomic positions (fractional): 1 Pr 0.66666666666667 0.33333333333333 0.12500000000000 140.908 > 1 2 Pr 0.66666666666667 0.33333333333333 0.62500000000000 140.908 > 1 3 Pr 0.33333333333333 0.66666666666667 0.37500000000000 140.908 > 3 4 Pr 0.33333333333333 0.66666666666667 0.87500000000000 140.908 > 3 5 Cl 0.29317204963469 0.38594052854239 0.12500000000000 35.453 > 5 6 Cl 0.29317204963469 0.38594052854239 0.62500000000000 35.453 > 5 7 Cl 0.90723152109230 0.29317204963469 0.37500000000000 35.453 > 7 8 Cl 0.90723152109230 0.29317204963469 0.87500000000000 35.453 > 7 9 Cl 0.38594052854239 0.09276847890770 0.37500000000000 35.453 > 9 10 Cl 0.38594052854239 0.09276847890770 0.87500000000000 35.453 > 9 11 Cl 0.61405947145761 0.90723152109230 0.12500000000000 35.453 > 11 12 Cl 0.61405947145761 0.90723152109230 0.62500000000000 35.453 > 11 13 Cl 0.09276847890770 0.70682795036531 0.12500000000000 35.453 > 13 14 Cl 0.09276847890770 0.70682795036531 0.62500000000000 35.453 > 13 15 Cl 0.70682795036531 0.61405947145761 0.37500000000000 35.453 > 15 16 Cl 0.70682795036531 0.61405947145761 0.87500000000000 35.453 > 15 17 O 0.46988322391130 0.44292542017933 0.12500000000000 15.999 > 17 18 O 0.46988322391130 0.44292542017933 0.62500000000000 15.999 > 17 19 O 0.02695780373197 0.46988322391130 0.37500000000000 15.999 > 19 20 O 0.02695780373197 0.46988322391130 0.87500000000000 15.999 > 19 21 O 0.44292542017933 0.97304219626803 0.37500000000000 15.999 > 21 22 O 0.44292542017933 0.97304219626803 0.87500000000000 15.999 > 21 23 O 0.55707457982067 0.02695780373197 0.12500000000000 15.999 > 23 24 O 0.55707457982067 0.02695780373197 0.62500000000000 15.999 > 23 25 O 0.97304219626803 0.53011677608870 0.12500000000000 15.999 > 25 26 O 0.97304219626803 0.53011677608870 0.62500000000000 15.999 > 25 27 O 0.53011677608870 0.55707457982067 0.37500000000000 15.999 > 27 28 O 0.53011677608870 0.55707457982067 0.87500000000000 15.999 > 27 29 O 0.80153703014150 0.25678958712053 0.47557737153825 15.999 > 29 30 O 0.80153703014150 0.25678958712053 0.97557737153825 15.999 > 29 31 O 0.54474744302097 0.80153703014150 0.22557737153825 15.999 > 31 32 O 0.54474744302097 0.80153703014150 0.72557737153825 15.999 > 31 33 O 0.25678958712053 0.45525255697903 0.22557737153825 15.999 > 33 34 O 0.25678958712053 0.45525255697903 0.72557737153825 15.999 > 33 35 O 0.74321041287947 0.54474744302097 0.47557737153825 15.999 > 35 36 O 0.74321041287947 0.54474744302097 0.97557737153825 15.999 > 35 37 O 0.45525255697903 0.19846296985850 0.47557737153825 15.999 > 37 38 O 0.45525255697903 0.19846296985850 0.97557737153825 15.999 > 37 39 O 0.19846296985850 0.74321041287947 0.22557737153825 15.999 > 39 40 O 0.19846296985850 0.74321041287947 0.72557737153825 15.999 > 39 41 O 0.19846296985850 0.74321041287947 0.02442262846175 15.999 > 41 42 O 0.19846296985850 0.74321041287947 0.52442262846175 15.999 > 41 43 O 0.45525255697903 0.19846296985850 0.27442262846175 15.999 > 43 44 O 0.45525255697903 0.19846296985850 0.77442262846175 15.999 > 43 45 O 0.74321041287947 0.54474744302097 0.27442262846175 15.999 > 45 46 O 0.74321041287947 0.54474744302097 0.77442262846175 15.999 > 45 47 O 0.25678958712053 0.45525255697903 0.02442262846175 15.999 > 47 48 O 0.25678958712053 0.45525255697903 0.52442262846175 15.999 > 47 49 O 0.54474744302097 0.80153703014150 0.02442262846175 15.999 > 49 50 O 0.54474744302097 0.80153703014150 0.52442262846175 15.999 > 49 51 O 0.80153703014150 0.25678958712053 0.27442262846175 15.999 > 51 52 O 0.80153703014150 0.25678958712053 0.77442262846175 15.999 > 51 53 O 0.19551937473547 0.21235240435937 0.12500000000000 15.999 > 53 54 O 0.19551937473547 0.21235240435937 0.62500000000000 15.999 > 53 55 O 0.98316697037610 0.19551937473547 0.37500000000000 15.999 > 55 56 O 0.98316697037610 0.19551937473547 0.87500000000000 15.999 > 55 57 O 0.21235240435937 0.01683302962390 0.37500000000000 15.999 > 57 58 O 0.21235240435937 0.01683302962390 0.87500000000000 15.999 > 57 59 O 0.78764759564063 0.98316697037610 0.12500000000000 15.999 > 59 60 O 0.78764759564063 0.98316697037610 0.62500000000000 15.999 > 59 61 O 0.01683302962390 0.80448062526453 0.12500000000000 15.999 > 61 62 O 0.01683302962390 0.80448062526453 0.62500000000000 15.999 > 61 63 O 0.80448062526453 0.78764759564063 0.37500000000000 15.999 > 63 64 O 0.80448062526453 0.78764759564063 0.87500000000000 15.999 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6248547 -0.0000000 0.0000000 0.0000000 2.6248547 0.0000000 0.0000000 0.0000000 2.8033625 -------------------------- Born effective charges -------------------------- 1 Pr 4.2583541 -0.5818232 0.0000000 0.5818232 4.2583541 -0.0000000 0.0000000 0.0000000 5.3894418 2 Pr 4.2583541 -0.5818232 0.0000000 0.5818232 4.2583541 -0.0000000 0.0000000 0.0000000 5.3894418 3 Cl 3.9610400 -0.0424288 0.0000000 -0.9510117 2.9521596 -0.0000000 0.0000000 0.0000000 3.9633774 4 Cl 3.6345520 1.1395096 0.0000000 0.2309267 3.2786475 -0.0000000 0.0000000 0.0000000 3.9633774 5 Cl 2.7742073 0.2657936 0.0000000 -0.6427894 4.1389922 -0.0000000 0.0000000 0.0000000 3.9633774 6 Cl 2.7742073 0.2657936 0.0000000 -0.6427894 4.1389922 -0.0000000 0.0000000 0.0000000 3.9633774 7 Cl 3.6345520 1.1395096 0.0000000 0.2309267 3.2786475 -0.0000000 0.0000000 0.0000000 3.9633774 8 Cl 3.9610400 -0.0424288 0.0000000 -0.9510117 2.9521596 -0.0000000 0.0000000 0.0000000 3.9633774 9 O -2.6605769 -0.1587810 0.0000000 0.2622036 -0.7196510 -0.0000000 0.0000000 0.0000000 -0.7642648 10 O -1.2496658 -1.0767935 0.0000000 -0.6558089 -2.1305622 -0.0000000 0.0000000 0.0000000 -0.7642648 11 O -1.1600992 0.6040976 0.0000000 1.0250822 -2.2201288 -0.0000000 0.0000000 0.0000000 -0.7642648 12 O -1.1600992 0.6040976 0.0000000 1.0250822 -2.2201288 -0.0000000 0.0000000 0.0000000 -0.7642648 13 O -1.2496658 -1.0767935 0.0000000 -0.6558089 -2.1305622 -0.0000000 0.0000000 0.0000000 -0.7642648 14 O -2.6605769 -0.1587810 0.0000000 0.2622036 -0.7196510 -0.0000000 0.0000000 0.0000000 -0.7642648 15 O -1.4806582 -0.1994303 0.9864313 -0.1935365 -0.7384141 0.1862239 1.0628665 0.1276041 -2.1708975 16 O -0.7538155 -0.2261064 0.3319410 -0.2202125 -1.4652568 0.9473865 0.4209248 0.9842714 -2.1708975 17 O -1.0941347 0.4166959 0.6544903 0.4225898 -1.1249376 -0.7611626 0.6419416 -0.8566673 -2.1708975 18 O -1.0941347 0.4166959 -0.6544903 0.4225898 -1.1249376 0.7611626 -0.6419416 0.8566673 -2.1708975 19 O -0.7538155 -0.2261064 -0.3319410 -0.2202125 -1.4652568 -0.9473865 -0.4209248 -0.9842714 -2.1708975 20 O -1.4806582 -0.1994303 -0.9864313 -0.1935365 -0.7384141 -0.1862239 -1.0628665 -0.1276041 -2.1708975 21 O -1.4806582 -0.1994303 0.9864313 -0.1935365 -0.7384141 0.1862239 1.0628665 0.1276041 -2.1708975 22 O -0.7538155 -0.2261064 0.3319410 -0.2202125 -1.4652568 0.9473865 0.4209248 0.9842714 -2.1708975 23 O -1.0941347 0.4166959 0.6544903 0.4225898 -1.1249376 -0.7611626 0.6419416 -0.8566673 -2.1708975 24 O -1.0941347 0.4166959 -0.6544903 0.4225898 -1.1249376 0.7611626 -0.6419416 0.8566673 -2.1708975 25 O -0.7538155 -0.2261064 -0.3319410 -0.2202125 -1.4652568 -0.9473865 -0.4209248 -0.9842714 -2.1708975 26 O -1.4806582 -0.1994303 -0.9864313 -0.1935365 -0.7384141 -0.1862239 -1.0628665 -0.1276041 -2.1708975 27 O -0.6608714 0.0063687 0.0000000 0.0942972 -1.2728582 -0.0000000 0.0000000 0.0000000 -0.6537983 28 O -1.1634511 0.1958674 0.0000000 0.2837958 -0.7702785 -0.0000000 0.0000000 0.0000000 -0.6537983 29 O -1.0762719 -0.3341288 0.0000000 -0.2462003 -0.8574577 -0.0000000 0.0000000 0.0000000 -0.6537983 30 O -1.0762719 -0.3341288 0.0000000 -0.2462003 -0.8574577 -0.0000000 0.0000000 0.0000000 -0.6537983 31 O -1.1634511 0.1958674 0.0000000 0.2837958 -0.7702785 -0.0000000 0.0000000 0.0000000 -0.6537983 32 O -0.6608714 0.0063687 0.0000000 0.0942972 -1.2728582 -0.0000000 0.0000000 0.0000000 -0.6537983 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000004 (xxx) 0.00000004 (xxx) 0.00000004 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000007 (xy) -0.00000007 (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 08:26:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:26:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.370205520432505 0.000000000000000 0.000000000000000 b -4.685102760216252 8.114836019375735 0.000000000000000 c 0.000000000000000 0.000000000000000 5.847207170000000 Atomic positions (fractional): 1 Pr 0.66666666666667 0.33333333333333 0.25000000000000 140.908 2 Pr 0.33333333333333 0.66666666666667 0.75000000000000 140.908 3 Cl 0.29317204963469 0.38594052854239 0.25000000000000 35.453 4 Cl 0.90723152109230 0.29317204963469 0.75000000000000 35.453 5 Cl 0.38594052854239 0.09276847890770 0.75000000000000 35.453 6 Cl 0.61405947145761 0.90723152109230 0.25000000000000 35.453 7 Cl 0.09276847890770 0.70682795036531 0.25000000000000 35.453 8 Cl 0.70682795036531 0.61405947145761 0.75000000000000 35.453 9 O 0.46988322391130 0.44292542017933 0.25000000000000 15.999 10 O 0.02695780373197 0.46988322391130 0.75000000000000 15.999 11 O 0.44292542017933 0.97304219626803 0.75000000000000 15.999 12 O 0.55707457982067 0.02695780373197 0.25000000000000 15.999 13 O 0.97304219626803 0.53011677608870 0.25000000000000 15.999 14 O 0.53011677608870 0.55707457982067 0.75000000000000 15.999 15 O 0.80153703014150 0.25678958712053 0.95115474307650 15.999 16 O 0.54474744302097 0.80153703014150 0.45115474307650 15.999 17 O 0.25678958712053 0.45525255697903 0.45115474307650 15.999 18 O 0.74321041287947 0.54474744302097 0.95115474307650 15.999 19 O 0.45525255697903 0.19846296985850 0.95115474307650 15.999 20 O 0.19846296985850 0.74321041287947 0.45115474307650 15.999 21 O 0.19846296985850 0.74321041287947 0.04884525692350 15.999 22 O 0.45525255697903 0.19846296985850 0.54884525692350 15.999 23 O 0.74321041287947 0.54474744302097 0.54884525692350 15.999 24 O 0.25678958712053 0.45525255697903 0.04884525692350 15.999 25 O 0.54474744302097 0.80153703014150 0.04884525692350 15.999 26 O 0.80153703014150 0.25678958712053 0.54884525692350 15.999 27 O 0.19551937473547 0.21235240435937 0.25000000000000 15.999 28 O 0.98316697037610 0.19551937473547 0.75000000000000 15.999 29 O 0.21235240435937 0.01683302962390 0.75000000000000 15.999 30 O 0.78764759564063 0.98316697037610 0.25000000000000 15.999 31 O 0.01683302962390 0.80448062526453 0.25000000000000 15.999 32 O 0.80448062526453 0.78764759564063 0.75000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.370205520432505 0.000000000000000 0.000000000000000 b -4.685102760216252 8.114836019375735 0.000000000000000 c 0.000000000000000 0.000000000000000 11.694414340000000 Atomic positions (fractional): 1 Pr 0.66666666666667 0.33333333333333 0.12500000000000 140.908 > 1 2 Pr 0.66666666666667 0.33333333333333 0.62500000000000 140.908 > 1 3 Pr 0.33333333333333 0.66666666666667 0.37500000000000 140.908 > 3 4 Pr 0.33333333333333 0.66666666666667 0.87500000000000 140.908 > 3 5 Cl 0.29317204963469 0.38594052854239 0.12500000000000 35.453 > 5 6 Cl 0.29317204963469 0.38594052854239 0.62500000000000 35.453 > 5 7 Cl 0.90723152109230 0.29317204963469 0.37500000000000 35.453 > 7 8 Cl 0.90723152109230 0.29317204963469 0.87500000000000 35.453 > 7 9 Cl 0.38594052854239 0.09276847890770 0.37500000000000 35.453 > 9 10 Cl 0.38594052854239 0.09276847890770 0.87500000000000 35.453 > 9 11 Cl 0.61405947145761 0.90723152109230 0.12500000000000 35.453 > 11 12 Cl 0.61405947145761 0.90723152109230 0.62500000000000 35.453 > 11 13 Cl 0.09276847890770 0.70682795036531 0.12500000000000 35.453 > 13 14 Cl 0.09276847890770 0.70682795036531 0.62500000000000 35.453 > 13 15 Cl 0.70682795036531 0.61405947145761 0.37500000000000 35.453 > 15 16 Cl 0.70682795036531 0.61405947145761 0.87500000000000 35.453 > 15 17 O 0.46988322391130 0.44292542017933 0.12500000000000 15.999 > 17 18 O 0.46988322391130 0.44292542017933 0.62500000000000 15.999 > 17 19 O 0.02695780373197 0.46988322391130 0.37500000000000 15.999 > 19 20 O 0.02695780373197 0.46988322391130 0.87500000000000 15.999 > 19 21 O 0.44292542017933 0.97304219626803 0.37500000000000 15.999 > 21 22 O 0.44292542017933 0.97304219626803 0.87500000000000 15.999 > 21 23 O 0.55707457982067 0.02695780373197 0.12500000000000 15.999 > 23 24 O 0.55707457982067 0.02695780373197 0.62500000000000 15.999 > 23 25 O 0.97304219626803 0.53011677608870 0.12500000000000 15.999 > 25 26 O 0.97304219626803 0.53011677608870 0.62500000000000 15.999 > 25 27 O 0.53011677608870 0.55707457982067 0.37500000000000 15.999 > 27 28 O 0.53011677608870 0.55707457982067 0.87500000000000 15.999 > 27 29 O 0.80153703014150 0.25678958712053 0.47557737153825 15.999 > 29 30 O 0.80153703014150 0.25678958712053 0.97557737153825 15.999 > 29 31 O 0.54474744302097 0.80153703014150 0.22557737153825 15.999 > 31 32 O 0.54474744302097 0.80153703014150 0.72557737153825 15.999 > 31 33 O 0.25678958712053 0.45525255697903 0.22557737153825 15.999 > 33 34 O 0.25678958712053 0.45525255697903 0.72557737153825 15.999 > 33 35 O 0.74321041287947 0.54474744302097 0.47557737153825 15.999 > 35 36 O 0.74321041287947 0.54474744302097 0.97557737153825 15.999 > 35 37 O 0.45525255697903 0.19846296985850 0.47557737153825 15.999 > 37 38 O 0.45525255697903 0.19846296985850 0.97557737153825 15.999 > 37 39 O 0.19846296985850 0.74321041287947 0.22557737153825 15.999 > 39 40 O 0.19846296985850 0.74321041287947 0.72557737153825 15.999 > 39 41 O 0.19846296985850 0.74321041287947 0.02442262846175 15.999 > 41 42 O 0.19846296985850 0.74321041287947 0.52442262846175 15.999 > 41 43 O 0.45525255697903 0.19846296985850 0.27442262846175 15.999 > 43 44 O 0.45525255697903 0.19846296985850 0.77442262846175 15.999 > 43 45 O 0.74321041287947 0.54474744302097 0.27442262846175 15.999 > 45 46 O 0.74321041287947 0.54474744302097 0.77442262846175 15.999 > 45 47 O 0.25678958712053 0.45525255697903 0.02442262846175 15.999 > 47 48 O 0.25678958712053 0.45525255697903 0.52442262846175 15.999 > 47 49 O 0.54474744302097 0.80153703014150 0.02442262846175 15.999 > 49 50 O 0.54474744302097 0.80153703014150 0.52442262846175 15.999 > 49 51 O 0.80153703014150 0.25678958712053 0.27442262846175 15.999 > 51 52 O 0.80153703014150 0.25678958712053 0.77442262846175 15.999 > 51 53 O 0.19551937473547 0.21235240435937 0.12500000000000 15.999 > 53 54 O 0.19551937473547 0.21235240435937 0.62500000000000 15.999 > 53 55 O 0.98316697037610 0.19551937473547 0.37500000000000 15.999 > 55 56 O 0.98316697037610 0.19551937473547 0.87500000000000 15.999 > 55 57 O 0.21235240435937 0.01683302962390 0.37500000000000 15.999 > 57 58 O 0.21235240435937 0.01683302962390 0.87500000000000 15.999 > 57 59 O 0.78764759564063 0.98316697037610 0.12500000000000 15.999 > 59 60 O 0.78764759564063 0.98316697037610 0.62500000000000 15.999 > 59 61 O 0.01683302962390 0.80448062526453 0.12500000000000 15.999 > 61 62 O 0.01683302962390 0.80448062526453 0.62500000000000 15.999 > 61 63 O 0.80448062526453 0.78764759564063 0.37500000000000 15.999 > 63 64 O 0.80448062526453 0.78764759564063 0.87500000000000 15.999 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6248547 -0.0000000 0.0000000 0.0000000 2.6248547 0.0000000 0.0000000 0.0000000 2.8033625 -------------------------- Born effective charges -------------------------- 1 Pr 4.2583541 -0.5818232 0.0000000 0.5818232 4.2583541 -0.0000000 0.0000000 0.0000000 5.3894418 2 Pr 4.2583541 -0.5818232 0.0000000 0.5818232 4.2583541 -0.0000000 0.0000000 0.0000000 5.3894418 3 Cl 3.9610400 -0.0424288 0.0000000 -0.9510117 2.9521596 -0.0000000 0.0000000 0.0000000 3.9633774 4 Cl 3.6345520 1.1395096 0.0000000 0.2309267 3.2786475 -0.0000000 0.0000000 0.0000000 3.9633774 5 Cl 2.7742073 0.2657936 0.0000000 -0.6427894 4.1389922 -0.0000000 0.0000000 0.0000000 3.9633774 6 Cl 2.7742073 0.2657936 0.0000000 -0.6427894 4.1389922 -0.0000000 0.0000000 0.0000000 3.9633774 7 Cl 3.6345520 1.1395096 0.0000000 0.2309267 3.2786475 -0.0000000 0.0000000 0.0000000 3.9633774 8 Cl 3.9610400 -0.0424288 0.0000000 -0.9510117 2.9521596 -0.0000000 0.0000000 0.0000000 3.9633774 9 O -2.6605769 -0.1587810 0.0000000 0.2622036 -0.7196510 -0.0000000 0.0000000 0.0000000 -0.7642648 10 O -1.2496658 -1.0767935 0.0000000 -0.6558089 -2.1305622 -0.0000000 0.0000000 0.0000000 -0.7642648 11 O -1.1600992 0.6040976 0.0000000 1.0250822 -2.2201288 -0.0000000 0.0000000 0.0000000 -0.7642648 12 O -1.1600992 0.6040976 0.0000000 1.0250822 -2.2201288 -0.0000000 0.0000000 0.0000000 -0.7642648 13 O -1.2496658 -1.0767935 0.0000000 -0.6558089 -2.1305622 -0.0000000 0.0000000 0.0000000 -0.7642648 14 O -2.6605769 -0.1587810 0.0000000 0.2622036 -0.7196510 -0.0000000 0.0000000 0.0000000 -0.7642648 15 O -1.4806582 -0.1994303 0.9864313 -0.1935365 -0.7384141 0.1862239 1.0628665 0.1276041 -2.1708975 16 O -0.7538155 -0.2261064 0.3319410 -0.2202125 -1.4652568 0.9473865 0.4209248 0.9842714 -2.1708975 17 O -1.0941347 0.4166959 0.6544903 0.4225898 -1.1249376 -0.7611626 0.6419416 -0.8566673 -2.1708975 18 O -1.0941347 0.4166959 -0.6544903 0.4225898 -1.1249376 0.7611626 -0.6419416 0.8566673 -2.1708975 19 O -0.7538155 -0.2261064 -0.3319410 -0.2202125 -1.4652568 -0.9473865 -0.4209248 -0.9842714 -2.1708975 20 O -1.4806582 -0.1994303 -0.9864313 -0.1935365 -0.7384141 -0.1862239 -1.0628665 -0.1276041 -2.1708975 21 O -1.4806582 -0.1994303 0.9864313 -0.1935365 -0.7384141 0.1862239 1.0628665 0.1276041 -2.1708975 22 O -0.7538155 -0.2261064 0.3319410 -0.2202125 -1.4652568 0.9473865 0.4209248 0.9842714 -2.1708975 23 O -1.0941347 0.4166959 0.6544903 0.4225898 -1.1249376 -0.7611626 0.6419416 -0.8566673 -2.1708975 24 O -1.0941347 0.4166959 -0.6544903 0.4225898 -1.1249376 0.7611626 -0.6419416 0.8566673 -2.1708975 25 O -0.7538155 -0.2261064 -0.3319410 -0.2202125 -1.4652568 -0.9473865 -0.4209248 -0.9842714 -2.1708975 26 O -1.4806582 -0.1994303 -0.9864313 -0.1935365 -0.7384141 -0.1862239 -1.0628665 -0.1276041 -2.1708975 27 O -0.6608714 0.0063687 0.0000000 0.0942972 -1.2728582 -0.0000000 0.0000000 0.0000000 -0.6537983 28 O -1.1634511 0.1958674 0.0000000 0.2837958 -0.7702785 -0.0000000 0.0000000 0.0000000 -0.6537983 29 O -1.0762719 -0.3341288 0.0000000 -0.2462003 -0.8574577 -0.0000000 0.0000000 0.0000000 -0.6537983 30 O -1.0762719 -0.3341288 0.0000000 -0.2462003 -0.8574577 -0.0000000 0.0000000 0.0000000 -0.6537983 31 O -1.1634511 0.1958674 0.0000000 0.2837958 -0.7702785 -0.0000000 0.0000000 0.0000000 -0.6537983 32 O -0.6608714 0.0063687 0.0000000 0.0942972 -1.2728582 -0.0000000 0.0000000 0.0000000 -0.6537983 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xxx) 0.00000004 (xxx) 0.00000004 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 9 ] 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: 0.54, Number of G-points: 283, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 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 1.549 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.408 ( 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 3.724 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.093 ( 0.000 0.000 0.000) 0.000 4.093 ( 0.000 0.000 0.000) 0.000 4.369 ( 0.000 0.000 0.000) 0.000 4.369 ( 0.000 0.000 0.000) 0.000 4.527 ( 0.000 0.000 0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.944 ( 0.000 0.000 0.000) 0.000 5.049 ( 0.000 0.000 0.000) 0.000 5.049 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 0.000) 0.000 5.499 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 12.708 ( 0.000 0.000 0.000) 0.000 12.708 ( 0.000 0.000 0.000) 0.000 12.724 ( 0.000 0.000 0.000) 0.000 12.966 ( 0.000 0.000 0.000) 0.000 12.966 ( 0.000 0.000 0.000) 0.000 13.045 ( 0.000 0.000 0.000) 0.000 13.087 ( 0.000 0.000 0.000) 0.000 13.109 ( 0.000 0.000 0.000) 0.000 13.109 ( 0.000 0.000 0.000) 0.000 13.114 ( 0.000 0.000 0.000) 0.000 13.114 ( 0.000 0.000 0.000) 0.000 13.145 ( 0.000 0.000 0.000) 0.000 17.380 ( 0.000 0.000 0.000) 0.000 17.380 ( 0.000 0.000 0.000) 0.000 17.418 ( 0.000 0.000 0.000) 0.000 17.418 ( 0.000 0.000 0.000) 0.000 17.615 ( 0.000 0.000 0.000) 0.000 17.651 ( 0.000 0.000 0.000) 0.000 17.762 ( 0.000 0.000 0.000) 0.000 17.762 ( 0.000 0.000 0.000) 0.000 17.786 ( 0.000 0.000 0.000) 0.000 17.786 ( 0.000 0.000 0.000) 0.000 17.834 ( 0.000 0.000 0.000) 0.000 17.929 ( 0.000 0.000 0.000) 0.000 17.983 ( 0.000 0.000 0.000) 0.000 18.034 ( 0.000 0.000 0.000) 0.000 18.077 ( 0.000 0.000 0.000) 0.000 18.077 ( 0.000 0.000 0.000) 0.000 18.145 ( 0.000 0.000 0.000) 0.000 18.145 ( 0.000 0.000 0.000) 0.000 27.473 ( 0.000 0.000 0.000) 0.000 27.518 ( 0.000 0.000 0.000) 0.000 27.518 ( 0.000 0.000 0.000) 0.000 27.539 ( 0.000 0.000 0.000) 0.000 27.539 ( 0.000 0.000 0.000) 0.000 27.985 ( 0.000 0.000 0.000) 0.000 28.989 ( 0.000 0.000 0.000) 0.000 28.989 ( 0.000 0.000 0.000) 0.000 29.029 ( 0.000 0.000 0.000) 0.000 29.267 ( 0.000 0.000 0.000) 0.000 29.267 ( 0.000 0.000 0.000) 0.000 29.696 ( 0.000 0.000 0.000) 0.000 29.811 ( 0.000 0.000 0.000) 0.000 29.811 ( 0.000 0.000 0.000) 0.000 30.242 ( 0.000 0.000 0.000) 0.000 30.242 ( 0.000 0.000 0.000) 0.000 30.311 ( 0.000 0.000 0.000) 0.000 32.348 ( 0.000 0.000 0.000) 0.000 35.886 ( 0.000 0.000 0.000) 0.000 35.886 ( 0.000 0.000 0.000) 0.000 36.107 ( 0.000 0.000 0.000) 0.000 36.107 ( 0.000 0.000 0.000) 0.000 36.259 ( 0.000 0.000 0.000) 0.000 37.200 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.234 ( 9.541 6.590 0.000) 11.596 0.604 ( 24.070 13.433 0.000) 27.565 0.647 ( 26.430 15.278 0.000) 30.528 1.539 ( -0.457 -0.884 0.000) 0.995 1.594 ( 3.745 2.942 0.000) 4.762 1.897 ( 2.374 0.730 0.000) 2.484 2.005 ( 8.849 5.723 0.000) 10.538 2.057 ( -9.150 -5.126 0.000) 10.488 2.141 ( -0.052 -0.168 0.000) 0.176 2.238 ( 0.604 -0.206 0.000) 0.638 2.435 ( 5.976 3.940 0.000) 7.158 3.093 ( -7.213 -0.592 0.000) 7.237 3.104 ( -3.474 -6.200 0.000) 7.107 3.229 ( -2.203 -0.988 0.000) 2.415 3.342 ( 3.192 2.254 0.000) 3.908 3.347 ( -4.661 -3.058 0.000) 5.574 3.377 ( 0.538 0.109 0.000) 0.549 3.485 ( -10.317 -0.912 0.000) 10.357 3.502 ( -5.327 -8.079 0.000) 9.677 3.667 ( -5.838 -0.470 0.000) 5.857 3.686 ( 1.761 -1.881 0.000) 2.576 3.884 ( 1.793 1.719 0.000) 2.484 3.980 ( 2.441 0.993 0.000) 2.636 3.997 ( 3.130 1.869 0.000) 3.645 4.110 ( 1.749 1.027 0.000) 2.028 4.253 ( 8.213 4.833 0.000) 9.530 4.369 ( 0.070 -0.231 0.000) 0.241 4.438 ( -6.551 -2.560 0.000) 7.033 4.477 ( -3.748 -2.254 0.000) 4.374 4.565 ( 2.799 -2.333 0.000) 3.644 4.644 ( 0.757 5.018 0.000) 5.075 4.695 ( 5.374 1.738 0.000) 5.648 4.907 ( -1.636 -1.919 0.000) 2.521 4.916 ( -1.808 0.113 0.000) 1.812 5.012 ( -2.185 -1.609 0.000) 2.714 5.042 ( -1.084 -0.857 0.000) 1.382 5.123 ( 3.721 2.226 0.000) 4.336 5.355 ( 0.636 0.255 0.000) 0.686 5.480 ( -1.615 -0.946 0.000) 1.872 5.706 ( -4.764 -2.070 0.000) 5.194 5.817 ( 4.263 1.983 0.000) 4.702 6.299 ( 0.452 0.290 0.000) 0.537 12.698 ( -0.772 -0.432 0.000) 0.884 12.711 ( 0.124 0.046 0.000) 0.132 12.728 ( 0.437 0.264 0.000) 0.510 12.948 ( -1.148 -0.658 0.000) 1.323 12.973 ( 0.431 0.243 0.000) 0.495 13.059 ( 0.836 0.476 0.000) 0.962 13.094 ( 0.486 0.282 0.000) 0.562 13.101 ( -0.561 -0.327 0.000) 0.650 13.104 ( -0.802 -0.222 0.000) 0.832 13.111 ( 0.258 0.151 0.000) 0.299 13.119 ( 0.576 0.012 0.000) 0.577 13.152 ( 0.394 0.312 0.000) 0.502 17.358 ( -1.147 -1.396 0.000) 1.807 17.378 ( -0.614 0.686 0.000) 0.921 17.419 ( 0.162 -0.232 0.000) 0.283 17.543 ( -3.079 -1.663 0.000) 3.499 17.642 ( 2.133 1.065 0.000) 2.384 17.704 ( 2.504 1.461 0.000) 2.899 17.759 ( -0.165 -0.118 0.000) 0.203 17.763 ( 0.140 0.113 0.000) 0.180 17.792 ( 0.404 0.172 0.000) 0.439 17.797 ( 0.724 0.473 0.000) 0.865 17.830 ( -0.324 -0.190 0.000) 0.375 17.922 ( -0.554 -0.320 0.000) 0.639 17.983 ( -0.189 -0.127 0.000) 0.228 18.015 ( -1.475 -0.528 0.000) 1.567 18.061 ( 0.083 -2.008 0.000) 2.010 18.071 ( -1.284 1.266 0.000) 1.803 18.167 ( 1.465 0.387 0.000) 1.516 18.210 ( 0.457 0.514 0.000) 0.688 27.432 ( -1.660 -0.879 0.000) 1.879 27.520 ( -1.522 0.759 0.000) 1.700 27.527 ( 1.143 -1.736 0.000) 2.078 27.583 ( 2.832 2.423 0.000) 3.727 27.648 ( 1.111 0.526 0.000) 1.229 27.964 ( -1.725 -0.996 0.000) 1.992 28.959 ( -2.069 -1.195 0.000) 2.389 28.990 ( 0.089 0.052 0.000) 0.103 29.056 ( 2.361 1.360 0.000) 2.724 29.267 ( 0.010 0.004 0.000) 0.011 29.292 ( 1.618 0.935 0.000) 1.869 29.735 ( 3.164 1.827 0.000) 3.654 29.747 ( -5.206 -2.973 0.000) 5.995 30.233 ( -2.682 3.188 0.000) 4.166 30.269 ( 4.241 -2.461 0.000) 4.904 30.275 ( -2.923 -1.688 0.000) 3.375 31.876 ( 1.840 1.441 0.000) 2.338 32.352 ( 0.593 0.113 0.000) 0.604 35.864 ( -2.097 -0.047 0.000) 2.098 35.884 ( 0.417 -1.032 0.000) 1.113 36.118 ( 0.771 0.497 0.000) 0.918 36.281 ( 1.694 1.040 0.000) 1.988 36.899 ( -0.810 -0.471 0.000) 0.937 37.191 ( -0.687 -0.397 0.000) 0.793 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 7.276 6.208 0.000) 9.564 1.095 ( 17.318 8.654 0.000) 19.360 1.222 ( 20.576 12.430 0.000) 24.039 1.525 ( 0.572 -1.264 0.000) 1.388 1.723 ( 4.891 4.914 0.000) 6.934 1.834 ( -9.619 -4.696 0.000) 10.703 1.951 ( 3.544 -2.880 0.000) 4.566 2.056 ( -5.602 1.730 0.000) 5.863 2.246 ( 1.326 -1.609 0.000) 2.085 2.280 ( 9.426 4.486 0.000) 10.439 2.548 ( 1.539 4.144 0.000) 4.421 2.914 ( -4.836 -7.102 0.000) 8.592 3.010 ( -4.492 0.781 0.000) 4.559 3.176 ( -7.071 -7.636 0.000) 10.407 3.201 ( -0.014 -1.112 0.000) 1.113 3.279 ( -10.285 1.167 0.000) 10.351 3.367 ( -1.809 -5.026 0.000) 5.341 3.389 ( 0.570 0.158 0.000) 0.592 3.408 ( 1.743 1.572 0.000) 2.347 3.545 ( -5.130 -1.957 0.000) 5.490 3.720 ( 2.455 -0.597 0.000) 2.526 3.935 ( 0.293 3.230 0.000) 3.243 4.032 ( 3.179 0.021 0.000) 3.179 4.053 ( 0.738 1.144 0.000) 1.362 4.171 ( 2.564 1.390 0.000) 2.916 4.309 ( -4.240 -2.342 0.000) 4.844 4.341 ( -3.933 -0.602 0.000) 3.979 4.381 ( 1.452 -0.059 0.000) 1.453 4.447 ( 4.648 0.778 0.000) 4.713 4.609 ( 2.507 0.434 0.000) 2.544 4.679 ( 0.178 -0.021 0.000) 0.179 4.812 ( 3.016 5.642 0.000) 6.398 4.841 ( -3.184 -1.343 0.000) 3.456 4.888 ( -1.260 -0.312 0.000) 1.298 4.975 ( 0.804 -2.558 0.000) 2.681 5.021 ( -0.193 -0.708 0.000) 0.734 5.200 ( 2.371 1.467 0.000) 2.788 5.365 ( -0.078 -0.178 0.000) 0.194 5.437 ( -1.260 -1.015 0.000) 1.618 5.574 ( -6.311 -2.420 0.000) 6.759 5.916 ( 3.700 1.774 0.000) 4.103 6.311 ( 0.376 0.297 0.000) 0.479 12.679 ( -0.713 -0.390 0.000) 0.813 12.711 ( -0.006 -0.053 0.000) 0.053 12.743 ( 0.631 0.393 0.000) 0.743 12.923 ( -0.823 -0.463 0.000) 0.945 12.986 ( 0.555 0.296 0.000) 0.629 13.073 ( 0.381 0.041 0.000) 0.383 13.086 ( -0.622 -0.358 0.000) 0.718 13.086 ( -0.853 -0.065 0.000) 0.855 13.103 ( 0.194 0.105 0.000) 0.220 13.122 ( 0.490 0.288 0.000) 0.569 13.134 ( 0.998 0.049 0.000) 0.999 13.160 ( 0.037 0.307 0.000) 0.309 17.327 ( -0.771 -0.972 0.000) 1.241 17.373 ( -0.630 0.599 0.000) 0.869 17.417 ( 0.046 -0.620 0.000) 0.622 17.484 ( -1.924 -0.735 0.000) 2.060 17.697 ( 2.470 0.900 0.000) 2.629 17.749 ( 1.075 0.783 0.000) 1.330 17.756 ( -0.081 -0.076 0.000) 0.111 17.772 ( 0.498 0.386 0.000) 0.630 17.800 ( 0.449 -0.273 0.000) 0.526 17.806 ( -0.526 0.214 0.000) 0.568 17.831 ( 0.787 0.399 0.000) 0.883 17.904 ( -0.901 -0.520 0.000) 1.040 17.967 ( -0.971 -0.600 0.000) 1.141 17.985 ( -1.272 -0.168 0.000) 1.283 18.047 ( -0.122 -0.930 0.000) 0.938 18.071 ( 0.248 0.829 0.000) 0.865 18.187 ( 0.509 -0.331 0.000) 0.607 18.223 ( 0.333 0.645 0.000) 0.726 27.413 ( 0.022 0.101 0.000) 0.103 27.484 ( -1.835 -0.943 0.000) 2.063 27.538 ( 0.838 -0.363 0.000) 0.913 27.626 ( 0.358 0.819 0.000) 0.894 27.711 ( 3.883 2.270 0.000) 4.498 27.906 ( -3.081 -1.796 0.000) 3.567 28.912 ( -1.582 -0.914 0.000) 1.827 28.993 ( 0.089 0.052 0.000) 0.103 29.141 ( 4.555 2.577 0.000) 5.234 29.268 ( 0.011 0.002 0.000) 0.012 29.325 ( 1.036 0.602 0.000) 1.198 29.588 ( -7.518 -4.085 0.000) 8.556 29.836 ( 4.976 2.873 0.000) 5.746 30.181 ( -4.641 -2.680 0.000) 5.359 30.219 ( -2.015 2.563 0.000) 3.260 30.326 ( 4.123 -1.954 0.000) 4.562 31.915 ( 0.465 1.399 0.000) 1.474 32.375 ( 1.551 0.188 0.000) 1.563 35.825 ( -1.850 -0.117 0.000) 1.854 35.881 ( 0.387 -0.958 0.000) 1.033 36.136 ( 0.600 0.413 0.000) 0.728 36.329 ( 1.892 1.275 0.000) 2.282 36.875 ( -1.011 -0.596 0.000) 1.174 37.173 ( -0.739 -0.427 0.000) 0.854 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 -0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.328 ( -0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 -0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.258 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.400 ( 0.000 0.000 0.000) 0.000 4.499 ( 0.000 0.000 0.000) 0.000 4.639 ( 0.000 0.000 0.000) 0.000 4.674 ( 0.000 0.000 0.000) 0.000 4.801 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 -0.000 0.000) 0.000 4.976 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 -0.000 0.000) 0.000 5.354 ( 0.000 0.000 0.000) 0.000 5.426 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.961 ( 0.000 0.000 0.000) 0.000 6.316 ( 0.000 0.000 0.000) 0.000 12.670 ( 0.000 0.000 0.000) 0.000 12.711 ( 0.000 0.000 0.000) 0.000 12.752 ( 0.000 0.000 0.000) 0.000 12.913 ( 0.000 0.000 0.000) 0.000 12.994 ( 0.000 0.000 0.000) 0.000 13.076 ( 0.000 -0.000 0.000) 0.000 13.077 ( 0.000 0.000 0.000) 0.000 13.078 ( 0.000 0.000 0.000) 0.000 13.105 ( 0.000 0.000 0.000) 0.000 13.128 ( 0.000 0.000 0.000) 0.000 13.146 ( 0.000 0.000 0.000) 0.000 13.160 ( 0.000 0.000 0.000) 0.000 17.315 ( 0.000 0.000 0.000) 0.000 17.370 ( 0.000 0.000 0.000) 0.000 17.412 ( 0.000 0.000 0.000) 0.000 17.464 ( 0.000 0.000 0.000) 0.000 17.730 ( 0.000 0.000 0.000) 0.000 17.755 ( 0.000 0.000 0.000) 0.000 17.759 ( 0.000 0.000 0.000) 0.000 17.784 ( 0.000 -0.000 0.000) 0.000 17.793 ( 0.000 0.000 0.000) 0.000 17.805 ( 0.000 0.000 0.000) 0.000 17.847 ( 0.000 0.000 0.000) 0.000 17.888 ( 0.000 0.000 0.000) 0.000 17.952 ( 0.000 0.000 0.000) 0.000 17.972 ( 0.000 0.000 0.000) 0.000 18.041 ( 0.000 -0.000 0.000) 0.000 18.082 ( -0.000 0.000 0.000) 0.000 18.186 ( 0.000 0.000 0.000) 0.000 18.231 ( 0.000 0.000 0.000) 0.000 27.424 ( 0.000 0.000 0.000) 0.000 27.452 ( 0.000 0.000 0.000) 0.000 27.544 ( 0.000 0.000 0.000) 0.000 27.632 ( 0.000 -0.000 0.000) 0.000 27.788 ( 0.000 0.000 0.000) 0.000 27.840 ( -0.000 -0.000 0.000) 0.000 28.893 ( 0.000 0.000 0.000) 0.000 28.994 ( 0.000 0.000 0.000) 0.000 29.223 ( 0.000 0.000 0.000) 0.000 29.268 ( 0.000 0.000 0.000) 0.000 29.338 ( 0.000 0.000 0.000) 0.000 29.468 ( 0.000 0.000 0.000) 0.000 29.921 ( 0.000 0.000 0.000) 0.000 30.101 ( 0.000 0.000 0.000) 0.000 30.215 ( 0.000 0.000 0.000) 0.000 30.356 ( 0.000 0.000 0.000) 0.000 31.924 ( 0.000 0.000 0.000) 0.000 32.394 ( 0.000 0.000 0.000) 0.000 35.806 ( 0.000 0.000 0.000) 0.000 35.879 ( 0.000 0.000 0.000) 0.000 36.144 ( 0.000 0.000 0.000) 0.000 36.355 ( 0.000 0.000 0.000) 0.000 36.861 ( 0.000 0.000 0.000) 0.000 37.163 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 6.291 7.448 0.000) 9.749 0.990 ( 10.794 20.617 0.000) 23.272 1.085 ( 13.807 23.474 0.000) 27.234 1.586 ( -2.231 5.423 0.000) 5.864 1.627 ( 6.117 0.409 0.000) 6.130 1.903 ( -4.376 -8.836 0.000) 9.860 1.920 ( -1.623 1.206 0.000) 2.022 2.116 ( 1.970 -2.898 0.000) 3.504 2.201 ( 4.540 11.332 0.000) 12.208 2.217 ( -3.134 -2.190 0.000) 3.823 2.536 ( 4.962 4.787 0.000) 6.895 2.941 ( -6.640 -6.647 0.000) 9.395 3.021 ( -1.479 -6.057 0.000) 6.235 3.227 ( -8.831 -9.473 0.000) 12.951 3.257 ( 0.315 2.125 0.000) 2.148 3.304 ( 0.961 -7.673 0.000) 7.733 3.368 ( 0.728 0.489 0.000) 0.877 3.385 ( 0.632 0.772 0.000) 0.998 3.421 ( -5.705 -5.556 0.000) 7.963 3.603 ( 0.811 -2.419 0.000) 2.551 3.695 ( -2.575 1.224 0.000) 2.851 3.889 ( 1.307 -2.013 0.000) 2.400 4.032 ( 1.329 4.258 0.000) 4.461 4.049 ( 1.845 2.300 0.000) 2.948 4.157 ( 1.821 3.118 0.000) 3.610 4.348 ( 0.242 -2.319 0.000) 2.331 4.367 ( -3.438 -2.362 0.000) 4.171 4.376 ( 3.345 -0.175 0.000) 3.350 4.413 ( -2.157 2.532 0.000) 3.327 4.600 ( -0.063 3.484 0.000) 3.484 4.654 ( 1.928 0.832 0.000) 2.100 4.800 ( 4.039 2.482 0.000) 4.741 4.844 ( -2.178 -4.030 0.000) 4.581 4.918 ( 0.611 -0.324 0.000) 0.691 4.969 ( -1.974 0.457 0.000) 2.027 5.008 ( -1.696 -1.620 0.000) 2.345 5.189 ( 2.042 3.377 0.000) 3.946 5.367 ( 0.309 0.754 0.000) 0.815 5.442 ( -1.551 -2.426 0.000) 2.880 5.708 ( 0.284 -3.219 0.000) 3.231 5.805 ( -0.654 1.545 0.000) 1.678 6.310 ( 0.440 0.638 0.000) 0.775 12.679 ( -0.602 -1.071 0.000) 1.228 12.719 ( 0.235 0.517 0.000) 0.568 12.735 ( 0.310 0.452 0.000) 0.548 12.928 ( -0.602 -1.062 0.000) 1.221 12.984 ( 0.413 0.750 0.000) 0.856 13.064 ( -0.232 -0.353 0.000) 0.423 13.085 ( -0.497 -0.861 0.000) 0.994 13.100 ( 0.435 0.040 0.000) 0.436 13.110 ( 0.381 0.694 0.000) 0.792 13.115 ( 0.156 0.238 0.000) 0.284 13.126 ( -0.223 0.647 0.000) 0.684 13.160 ( 0.408 0.330 0.000) 0.525 17.332 ( -1.069 -0.951 0.000) 1.430 17.384 ( 1.069 -0.360 0.000) 1.128 17.414 ( -0.881 0.067 0.000) 0.884 17.494 ( -1.192 -2.645 0.000) 2.901 17.682 ( 1.019 2.552 0.000) 2.748 17.740 ( 1.027 1.591 0.000) 1.894 17.760 ( -0.033 0.096 0.000) 0.102 17.765 ( 0.209 0.136 0.000) 0.249 17.797 ( -0.101 0.125 0.000) 0.160 17.813 ( 0.729 0.871 0.000) 1.136 17.825 ( -0.151 -0.094 0.000) 0.178 17.909 ( -0.503 -0.873 0.000) 1.008 17.975 ( -0.563 -0.625 0.000) 0.841 17.994 ( 0.066 -1.710 0.000) 1.711 18.026 ( -1.477 -1.050 0.000) 1.812 18.092 ( 1.065 1.074 0.000) 1.512 18.186 ( -0.316 1.309 0.000) 1.347 18.212 ( 0.528 -0.481 0.000) 0.715 27.413 ( -0.265 -0.612 0.000) 0.666 27.489 ( -0.819 -1.603 0.000) 1.800 27.540 ( -0.434 0.681 0.000) 0.808 27.650 ( 3.669 2.714 0.000) 4.564 27.661 ( -0.381 1.899 0.000) 1.937 27.925 ( -1.641 -2.827 0.000) 3.269 28.916 ( -1.357 -2.350 0.000) 2.713 29.005 ( 0.689 1.191 0.000) 1.376 29.114 ( 2.396 4.205 0.000) 4.840 29.240 ( -1.159 -2.004 0.000) 2.316 29.341 ( 1.632 2.824 0.000) 3.262 29.676 ( -2.503 -4.717 0.000) 5.340 29.804 ( 2.725 4.720 0.000) 5.450 30.045 ( -4.267 -8.756 0.000) 9.741 30.210 ( -2.604 -4.510 0.000) 5.207 30.450 ( 3.487 8.399 0.000) 9.095 31.934 ( 2.975 3.121 0.000) 4.312 32.339 ( -1.293 -0.903 0.000) 1.577 35.850 ( 1.281 -1.671 0.000) 2.106 35.879 ( -2.065 0.899 0.000) 2.252 36.071 ( -1.595 -3.159 0.000) 3.539 36.375 ( 3.663 6.127 0.000) 7.138 36.871 ( -1.290 -2.213 0.000) 2.562 37.177 ( -0.485 -0.839 0.000) 0.969 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 3.516 1.666 0.000) 3.891 1.335 ( 6.708 13.574 0.000) 15.141 1.523 ( 10.567 14.446 0.000) 17.898 1.576 ( -4.338 5.895 0.000) 7.319 1.732 ( -6.093 -5.537 0.000) 8.234 1.783 ( 7.099 1.491 0.000) 7.254 1.860 ( -1.981 -4.266 0.000) 4.704 2.061 ( -3.897 -4.008 0.000) 5.590 2.137 ( 1.898 -7.368 0.000) 7.609 2.383 ( 3.919 5.002 0.000) 6.354 2.680 ( 2.582 7.050 0.000) 7.508 2.761 ( -4.447 -5.534 0.000) 7.099 2.959 ( 0.279 -4.870 0.000) 4.878 3.008 ( -2.783 -7.567 0.000) 8.063 3.258 ( -4.944 -2.411 0.000) 5.500 3.264 ( -2.752 5.188 0.000) 5.873 3.290 ( 0.936 -2.153 0.000) 2.348 3.377 ( 0.902 -1.341 0.000) 1.616 3.409 ( 1.510 -1.362 0.000) 2.033 3.572 ( -4.940 4.521 0.000) 6.696 3.705 ( 3.324 -0.471 0.000) 3.357 3.864 ( 1.428 -7.286 0.000) 7.424 4.088 ( -0.383 1.885 0.000) 1.924 4.120 ( 1.885 5.669 0.000) 5.974 4.209 ( 0.056 2.089 0.000) 2.090 4.280 ( -2.798 0.035 0.000) 2.798 4.298 ( -2.577 -3.700 0.000) 4.508 4.360 ( 2.316 -1.891 0.000) 2.990 4.510 ( 1.663 5.438 0.000) 5.687 4.649 ( 0.434 2.854 0.000) 2.887 4.672 ( 0.317 0.180 0.000) 0.365 4.766 ( -0.642 -5.587 0.000) 5.624 4.826 ( 1.038 -5.146 0.000) 5.249 4.909 ( -1.817 1.495 0.000) 2.353 4.983 ( 1.287 -2.260 0.000) 2.600 5.019 ( 1.108 7.332 0.000) 7.415 5.241 ( 0.411 1.980 0.000) 2.022 5.371 ( -1.155 0.495 0.000) 1.257 5.400 ( 0.583 -2.011 0.000) 2.093 5.608 ( -8.093 4.074 0.000) 9.061 5.860 ( 6.283 -5.993 0.000) 8.683 6.321 ( 0.005 0.540 0.000) 0.540 12.662 ( -0.070 -0.845 0.000) 0.848 12.724 ( -0.453 0.976 0.000) 1.076 12.747 ( 0.495 -0.033 0.000) 0.496 12.912 ( -0.208 -0.540 0.000) 0.579 12.999 ( 0.114 0.978 0.000) 0.985 13.051 ( 0.179 -1.394 0.000) 1.406 13.069 ( -0.038 -0.874 0.000) 0.875 13.105 ( -0.647 1.032 0.000) 1.218 13.115 ( -0.334 0.681 0.000) 0.758 13.125 ( 0.391 0.083 0.000) 0.400 13.132 ( 0.692 -0.218 0.000) 0.726 13.167 ( -0.041 0.350 0.000) 0.353 17.315 ( -0.235 -0.092 0.000) 0.252 17.391 ( -1.143 1.029 0.000) 1.538 17.401 ( 0.547 -0.617 0.000) 0.824 17.458 ( -0.238 -1.763 0.000) 1.779 17.723 ( 0.989 1.643 0.000) 1.918 17.759 ( -0.228 0.388 0.000) 0.450 17.762 ( 0.189 0.258 0.000) 0.320 17.775 ( 0.832 -0.022 0.000) 0.833 17.789 ( -0.424 -0.625 0.000) 0.755 17.821 ( -0.567 0.940 0.000) 1.098 17.838 ( 0.990 0.249 0.000) 1.021 17.889 ( -0.529 -0.799 0.000) 0.958 17.958 ( -0.504 -0.254 0.000) 0.564 17.975 ( -0.733 -0.756 0.000) 1.054 18.008 ( 0.872 -1.678 0.000) 1.891 18.118 ( -0.493 2.709 0.000) 2.753 18.185 ( -0.327 0.015 0.000) 0.327 18.215 ( 0.782 -1.264 0.000) 1.487 27.415 ( 0.646 0.218 0.000) 0.682 27.455 ( -0.941 -1.468 0.000) 1.744 27.543 ( 0.096 0.476 0.000) 0.486 27.668 ( -1.531 2.893 0.000) 3.273 27.748 ( 4.297 1.347 0.000) 4.504 27.853 ( -2.534 -3.251 0.000) 4.122 28.880 ( -0.204 -1.601 0.000) 1.614 29.029 ( -0.825 3.131 0.000) 3.237 29.203 ( 1.207 -4.492 0.000) 4.651 29.214 ( 2.838 4.096 0.000) 4.983 29.385 ( -0.437 3.092 0.000) 3.123 29.557 ( -7.217 1.258 0.000) 7.326 29.912 ( 3.112 4.285 0.000) 5.295 29.939 ( 6.485 -15.864 0.000) 17.138 30.106 ( -2.889 -4.478 0.000) 5.330 30.558 ( -2.528 10.728 0.000) 11.022 31.998 ( -2.217 6.237 0.000) 6.619 32.315 ( 3.022 -5.752 0.000) 6.497 35.843 ( -2.825 1.735 0.000) 3.315 35.867 ( 1.388 -0.093 0.000) 1.391 36.029 ( 2.742 -6.988 0.000) 7.507 36.485 ( -1.826 10.086 0.000) 10.250 36.821 ( 0.552 -4.796 0.000) 4.828 37.163 ( -0.254 -0.435 0.000) 0.504 ======================= Grid point 10 (7/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -4.513 -1.746 0.000) 4.839 1.353 ( -14.597 0.370 0.000) 14.601 1.487 ( -14.382 0.749 0.000) 14.401 1.632 ( -4.962 5.582 0.000) 7.468 1.716 ( 7.612 2.870 0.000) 8.135 1.748 ( -6.248 -5.858 0.000) 8.564 1.907 ( 6.401 -3.888 0.000) 7.489 2.020 ( 2.974 4.000 0.000) 4.985 2.157 ( 6.987 -5.984 0.000) 9.199 2.391 ( -5.641 -1.108 0.000) 5.749 2.621 ( -6.602 2.885 0.000) 7.205 2.829 ( 6.684 -0.132 0.000) 6.685 2.935 ( 2.264 -2.260 0.000) 3.199 3.025 ( 9.653 -2.240 0.000) 9.910 3.208 ( 0.240 2.949 0.000) 2.959 3.275 ( -2.510 4.995 0.000) 5.590 3.325 ( 4.227 -0.992 0.000) 4.342 3.375 ( 0.825 -1.840 0.000) 2.017 3.404 ( 0.056 -1.860 0.000) 1.861 3.562 ( -2.043 5.855 0.000) 6.201 3.736 ( -0.320 -2.077 0.000) 2.102 3.837 ( 4.579 -4.932 0.000) 6.730 4.079 ( -1.991 1.533 0.000) 2.513 4.128 ( -5.468 0.981 0.000) 5.555 4.209 ( -1.564 0.828 0.000) 1.769 4.284 ( 1.337 2.150 0.000) 2.532 4.286 ( 3.524 0.779 0.000) 3.609 4.367 ( 1.159 -2.942 0.000) 3.162 4.528 ( -4.557 0.919 0.000) 4.649 4.655 ( -2.289 1.212 0.000) 2.590 4.677 ( -0.092 -0.552 0.000) 0.559 4.754 ( 4.888 -1.985 0.000) 5.276 4.796 ( 1.096 -2.178 0.000) 2.438 4.907 ( -0.637 2.086 0.000) 2.181 4.989 ( 1.761 -2.171 0.000) 2.795 5.041 ( -4.566 1.495 0.000) 4.805 5.241 ( -1.972 0.655 0.000) 2.078 5.367 ( 0.236 0.928 0.000) 0.957 5.407 ( 1.594 -1.374 0.000) 2.105 5.595 ( -0.317 9.146 0.000) 9.152 5.865 ( 2.345 -8.169 0.000) 8.499 6.321 ( -0.521 0.286 0.000) 0.595 12.662 ( 0.758 -0.358 0.000) 0.838 12.725 ( -0.587 0.887 0.000) 1.064 12.746 ( -0.241 -0.456 0.000) 0.516 12.912 ( 0.564 -0.087 0.000) 0.571 13.000 ( -0.890 0.386 0.000) 0.971 13.051 ( 1.131 -0.863 0.000) 1.423 13.069 ( 0.776 -0.405 0.000) 0.876 13.102 ( -0.757 1.012 0.000) 1.264 13.115 ( -0.418 0.633 0.000) 0.759 13.125 ( -0.273 -0.301 0.000) 0.406 13.137 ( 0.202 -0.744 0.000) 0.771 13.165 ( -0.471 0.321 0.000) 0.570 17.318 ( 0.471 0.060 0.000) 0.475 17.380 ( -0.811 0.938 0.000) 1.240 17.413 ( 0.613 -0.115 0.000) 0.624 17.454 ( 1.404 -0.643 0.000) 1.544 17.730 ( -1.623 -0.231 0.000) 1.640 17.759 ( -0.365 0.072 0.000) 0.372 17.760 ( -0.199 0.423 0.000) 0.468 17.774 ( -0.393 -0.651 0.000) 0.761 17.791 ( 0.827 -0.115 0.000) 0.835 17.819 ( -0.685 0.967 0.000) 1.185 17.839 ( -0.657 -0.683 0.000) 0.948 17.889 ( 0.957 0.059 0.000) 0.959 17.961 ( 0.462 0.847 0.000) 0.965 17.966 ( 0.623 -0.390 0.000) 0.735 18.012 ( 1.316 -1.429 0.000) 1.942 18.117 ( -2.217 1.748 0.000) 2.823 18.191 ( 0.661 0.702 0.000) 0.964 18.210 ( 0.292 -1.692 0.000) 1.717 27.415 ( -0.553 -0.417 0.000) 0.692 27.455 ( 1.708 0.073 0.000) 1.710 27.547 ( -0.040 -0.010 0.000) 0.041 27.665 ( -2.059 2.892 0.000) 3.550 27.746 ( -3.298 -2.996 0.000) 4.456 27.854 ( 4.051 0.533 0.000) 4.086 28.880 ( 1.489 -0.624 0.000) 1.615 29.029 ( -2.299 2.280 0.000) 3.238 29.203 ( 3.288 -3.291 0.000) 4.652 29.215 ( -4.942 -0.457 0.000) 4.963 29.385 ( -2.461 1.925 0.000) 3.124 29.553 ( 2.356 6.910 0.000) 7.301 29.912 ( -5.266 -0.552 0.000) 5.295 29.936 ( 10.063 -13.226 0.000) 16.619 30.106 ( 5.323 0.263 0.000) 5.330 30.567 ( -7.175 7.152 0.000) 10.131 31.985 ( -5.042 5.053 0.000) 7.138 32.324 ( 3.928 -5.408 0.000) 6.684 35.828 ( -0.880 1.995 0.000) 2.180 35.886 ( 0.300 0.240 0.000) 0.384 36.026 ( 4.633 -6.074 0.000) 7.639 36.483 ( -7.907 6.659 0.000) 10.338 36.822 ( 3.883 -2.873 0.000) 4.830 37.163 ( 0.504 0.002 0.000) 0.504 ======================= Grid point 15 (8/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( -0.000 -0.000 0.000) 0.000 1.584 ( -4.146 -8.292 0.000) 9.271 1.584 ( 4.146 8.292 0.000) 9.271 1.689 ( -0.000 -0.000 0.000) 0.000 1.720 ( -3.483 -6.965 0.000) 7.787 1.720 ( 3.483 6.965 0.000) 7.787 1.913 ( -3.898 -7.796 0.000) 8.717 1.913 ( 3.898 7.796 0.000) 8.717 2.035 ( 0.000 -0.000 0.000) 0.000 2.439 ( -0.000 -0.000 0.000) 0.000 2.695 ( -0.000 -0.000 0.000) 0.000 2.836 ( -2.858 -5.716 0.000) 6.391 2.836 ( 2.858 5.716 0.000) 6.391 2.919 ( -0.000 -0.000 0.000) 0.000 3.249 ( -0.973 -1.946 0.000) 2.176 3.249 ( 0.973 1.946 0.000) 2.176 3.353 ( -0.000 -0.000 0.000) 0.000 3.360 ( -1.432 -2.864 0.000) 3.202 3.360 ( 1.432 2.864 0.000) 3.202 3.685 ( 0.000 0.000 0.000) 0.000 3.712 ( -0.704 -1.408 0.000) 1.574 3.712 ( 0.704 1.408 0.000) 1.574 4.113 ( 0.000 -0.000 0.000) 0.000 4.219 ( -1.656 -3.313 0.000) 3.704 4.219 ( 1.656 3.313 0.000) 3.704 4.235 ( -0.000 -0.000 0.000) 0.000 4.310 ( -1.126 -2.253 0.000) 2.519 4.310 ( 1.126 2.253 0.000) 2.519 4.636 ( -2.787 -5.573 0.000) 6.231 4.636 ( 2.787 5.573 0.000) 6.231 4.665 ( -0.000 -0.000 0.000) 0.000 4.730 ( -1.772 -3.543 0.000) 3.962 4.730 ( 1.772 3.543 0.000) 3.962 4.942 ( -0.805 -1.610 0.000) 1.800 4.942 ( 0.805 1.610 0.000) 1.800 5.110 ( -0.000 -0.000 0.000) 0.000 5.264 ( -0.000 -0.000 0.000) 0.000 5.376 ( -0.220 -0.440 0.000) 0.492 5.376 ( 0.220 0.440 0.000) 0.492 5.720 ( -3.054 -6.107 0.000) 6.828 5.720 ( 3.054 6.107 0.000) 6.828 6.327 ( -0.000 -0.000 0.000) 0.000 12.653 ( -0.000 -0.000 0.000) 0.000 12.741 ( -0.247 -0.495 0.000) 0.553 12.741 ( 0.247 0.495 0.000) 0.553 12.906 ( -0.000 -0.000 0.000) 0.000 13.023 ( -0.582 -1.165 0.000) 1.302 13.023 ( 0.582 1.165 0.000) 1.302 13.059 ( -0.000 -0.000 0.000) 0.000 13.123 ( -0.337 -0.674 0.000) 0.754 13.123 ( 0.337 0.674 0.000) 0.754 13.124 ( -0.096 -0.191 0.000) 0.214 13.124 ( 0.096 0.191 0.000) 0.214 13.172 ( -0.000 -0.000 0.000) 0.000 17.316 ( -0.000 -0.000 0.000) 0.000 17.395 ( -0.000 -0.000 0.000) 0.000 17.420 ( -0.740 -1.481 0.000) 1.656 17.420 ( 0.740 1.481 0.000) 1.656 17.754 ( -0.445 -0.890 0.000) 0.996 17.754 ( 0.445 0.890 0.000) 0.996 17.770 ( -0.227 -0.453 0.000) 0.507 17.770 ( 0.227 0.453 0.000) 0.507 17.780 ( -0.000 -0.000 0.000) 0.000 17.838 ( -0.217 -0.434 0.000) 0.485 17.838 ( 0.217 0.434 0.000) 0.485 17.878 ( -0.000 -0.000 0.000) 0.000 17.961 ( -0.151 -0.302 0.000) 0.337 17.961 ( 0.151 0.302 0.000) 0.337 17.989 ( -0.000 -0.000 0.000) 0.000 18.170 ( -0.954 -1.908 0.000) 2.133 18.170 ( 0.954 1.908 0.000) 2.133 18.193 ( -0.000 0.000 0.000) 0.000 27.428 ( -0.472 -0.943 0.000) 1.055 27.428 ( 0.472 0.943 0.000) 1.055 27.548 ( -0.000 -0.000 0.000) 0.000 27.712 ( 0.000 -0.000 0.000) 0.000 27.784 ( -1.305 -2.611 0.000) 2.919 27.784 ( 1.305 2.611 0.000) 2.919 28.862 ( -0.000 -0.000 0.000) 0.000 29.109 ( -1.982 -3.963 0.000) 4.431 29.109 ( 1.982 3.963 0.000) 4.431 29.267 ( -0.000 -0.000 0.000) 0.000 29.419 ( -0.000 -0.000 0.000) 0.000 29.666 ( -4.402 -8.804 0.000) 9.843 29.666 ( 4.402 8.804 0.000) 9.843 30.007 ( -2.194 -4.389 0.000) 4.907 30.007 ( 2.194 4.389 0.000) 4.907 30.672 ( -0.000 -0.000 0.000) 0.000 32.158 ( -3.968 -7.937 0.000) 8.874 32.158 ( 3.968 7.937 0.000) 8.874 35.866 ( -0.000 -0.000 0.000) 0.000 35.907 ( -1.870 -3.740 0.000) 4.182 35.907 ( 1.870 3.740 0.000) 4.182 36.682 ( -3.834 -7.668 0.000) 8.574 36.682 ( 3.834 7.668 0.000) 8.574 37.158 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 43 (9/40) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 0.000 0.000 24.742) 24.742 0.465 ( 0.000 0.000 24.742) 24.742 0.870 ( 0.000 0.000 45.304) 45.304 1.503 ( 0.000 0.000 -3.567) 3.567 1.503 ( 0.000 -0.000 -3.567) 3.567 1.879 ( 0.000 0.000 0.887) 0.887 1.879 ( 0.000 0.000 0.887) 0.887 2.206 ( 0.000 0.000 -2.878) 2.878 2.268 ( 0.000 0.000 7.428) 7.428 2.333 ( 0.000 0.000 9.001) 9.001 2.333 ( -0.000 0.000 9.001) 9.001 3.124 ( 0.000 0.000 -4.273) 4.273 3.124 ( -0.000 0.000 -4.273) 4.273 3.209 ( 0.000 0.000 -4.945) 4.945 3.209 ( 0.000 -0.000 -4.945) 4.945 3.211 ( -0.000 0.000 -8.750) 8.750 3.495 ( -0.000 0.000 8.199) 8.199 3.620 ( 0.000 0.000 2.262) 2.262 3.620 ( -0.000 0.000 2.262) 2.262 3.708 ( 0.000 0.000 -1.490) 1.490 3.708 ( 0.000 0.000 -1.490) 1.490 3.777 ( -0.000 0.000 -3.365) 3.365 4.055 ( -0.000 0.000 7.051) 7.051 4.089 ( 0.000 0.000 0.467) 0.467 4.089 ( 0.000 0.000 0.467) 0.467 4.433 ( 0.000 -0.000 4.912) 4.912 4.433 ( 0.000 0.000 4.912) 4.912 4.441 ( 0.000 0.000 0.151) 0.151 4.456 ( 0.000 -0.000 -2.982) 2.982 4.483 ( 0.000 0.000 -10.135) 10.135 4.483 ( -0.000 0.000 -10.135) 10.135 4.697 ( 0.000 0.000 6.413) 6.413 4.906 ( -0.000 0.000 -1.921) 1.921 5.043 ( 0.000 0.000 -2.047) 2.047 5.043 ( -0.000 0.000 -2.047) 2.047 5.050 ( 0.000 -0.000 0.763) 0.763 5.050 ( 0.000 0.000 0.763) 0.763 5.367 ( 0.000 -0.000 1.624) 1.624 5.470 ( 0.000 0.000 -2.993) 2.993 5.759 ( -0.000 0.000 -0.357) 0.357 5.759 ( 0.000 0.000 -0.357) 0.357 6.629 ( 0.000 0.000 -4.618) 4.618 12.719 ( 0.000 0.000 1.105) 1.105 12.719 ( 0.000 0.000 1.105) 1.105 12.778 ( 0.000 0.000 0.494) 0.494 12.959 ( -0.000 0.000 -0.703) 0.703 12.959 ( -0.000 0.000 -0.703) 0.703 13.050 ( -0.000 0.000 0.554) 0.554 13.056 ( 0.000 0.000 -2.685) 2.685 13.107 ( 0.000 -0.000 -0.152) 0.152 13.107 ( 0.000 -0.000 -0.152) 0.152 13.111 ( 0.000 -0.000 -0.315) 0.315 13.111 ( 0.000 -0.000 -0.315) 0.315 13.158 ( 0.000 0.000 0.852) 0.852 17.378 ( -0.000 0.000 -0.242) 0.242 17.378 ( 0.000 0.000 -0.242) 0.242 17.409 ( 0.000 -0.000 -0.949) 0.949 17.409 ( 0.000 0.000 -0.949) 0.949 17.616 ( 0.000 0.000 0.233) 0.233 17.649 ( 0.000 0.000 -0.051) 0.051 17.764 ( 0.000 0.000 0.089) 0.089 17.764 ( 0.000 0.000 0.089) 0.089 17.783 ( 0.000 0.000 -0.351) 0.351 17.783 ( 0.000 -0.000 -0.351) 0.351 17.886 ( 0.000 0.000 0.230) 0.230 17.931 ( 0.000 0.000 0.157) 0.157 17.988 ( -0.000 0.000 0.479) 0.479 18.035 ( -0.000 -0.000 0.149) 0.149 18.082 ( 0.000 0.000 0.499) 0.499 18.082 ( 0.000 0.000 0.499) 0.499 18.143 ( -0.000 0.000 -0.177) 0.177 18.143 ( -0.000 0.000 -0.177) 0.177 27.481 ( -0.000 -0.000 0.843) 0.843 27.516 ( 0.000 0.000 -0.238) 0.238 27.516 ( 0.000 0.000 -0.238) 0.238 27.537 ( 0.000 0.000 -0.181) 0.181 27.537 ( 0.000 0.000 -0.181) 0.181 27.962 ( 0.000 0.000 -2.353) 2.353 28.966 ( 0.000 0.000 -2.056) 2.056 28.966 ( 0.000 0.000 -2.056) 2.056 29.029 ( -0.000 0.000 0.053) 0.053 29.233 ( 0.000 0.000 -3.391) 3.391 29.233 ( -0.000 0.000 -3.391) 3.391 29.871 ( 0.000 -0.000 5.863) 5.863 29.871 ( 0.000 0.000 5.863) 5.863 30.196 ( 0.000 0.000 -11.202) 11.202 30.267 ( -0.000 0.000 2.335) 2.335 30.267 ( 0.000 0.000 2.335) 2.335 32.484 ( -0.000 -0.000 13.233) 13.233 33.675 ( -0.000 0.000 1.292) 1.292 35.887 ( 0.000 0.000 0.133) 0.133 35.887 ( -0.000 0.000 0.133) 0.133 36.094 ( -0.000 0.000 -1.245) 1.245 36.094 ( 0.000 0.000 -1.245) 1.245 36.252 ( -0.000 0.000 -0.521) 0.521 37.143 ( -0.000 0.000 -5.881) 5.881 ======================= Grid point 44 (10/40) ======================= q-point: ( 0.17 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 4.449 3.036 19.945) 20.659 0.575 ( 11.852 6.420 13.227) 18.885 1.176 ( 18.192 10.685 34.047) 40.054 1.521 ( 1.975 0.108 -1.077) 2.252 1.581 ( 6.056 4.388 -0.509) 7.496 1.884 ( -0.384 -0.088 -0.090) 0.404 1.994 ( 8.175 4.450 -0.622) 9.329 2.077 ( -7.214 -4.041 1.696) 8.440 2.252 ( -0.370 -0.191 7.689) 7.700 2.350 ( 0.861 0.060 10.903) 10.937 2.416 ( 3.592 2.539 0.801) 4.471 3.045 ( -5.135 -3.645 -3.155) 7.043 3.076 ( -3.009 -1.526 -2.225) 4.042 3.152 ( -2.829 -0.658 -7.779) 8.304 3.248 ( 1.343 -0.458 -6.803) 6.949 3.290 ( 3.242 2.465 -5.201) 6.605 3.438 ( -4.182 -2.705 7.455) 8.965 3.510 ( -6.904 -3.601 2.215) 8.095 3.557 ( -3.803 -1.255 2.366) 4.652 3.688 ( 1.614 -3.473 -0.096) 3.831 3.723 ( -2.882 1.660 -0.975) 3.466 3.866 ( 3.830 2.336 -2.625) 5.198 3.973 ( -4.505 -2.525 5.117) 7.270 4.056 ( -2.797 -1.644 0.966) 3.385 4.156 ( 3.715 2.192 2.676) 5.077 4.259 ( -1.648 -1.126 3.569) 4.089 4.404 ( -4.321 0.139 -3.329) 5.457 4.424 ( 0.634 -2.731 -0.409) 2.834 4.473 ( 0.353 0.423 -1.830) 1.911 4.536 ( 2.022 2.512 -4.201) 5.296 4.613 ( 3.580 -0.694 -4.289) 5.630 4.682 ( 0.079 2.095 3.515) 4.092 4.892 ( -2.289 0.349 -0.839) 2.463 4.942 ( -1.607 -6.316 0.233) 6.522 4.994 ( -3.880 3.139 -0.030) 4.991 5.065 ( 1.846 -2.687 -0.486) 3.296 5.107 ( 2.044 2.937 -0.182) 3.583 5.395 ( 2.111 1.092 3.423) 4.167 5.465 ( -0.577 -0.397 -1.922) 2.046 5.744 ( -3.080 -0.125 0.883) 3.206 5.804 ( 4.057 0.852 -1.431) 4.385 6.394 ( -9.948 -5.695 4.399) 12.278 12.709 ( -0.722 -0.418 1.164) 1.432 12.722 ( 0.163 0.096 1.131) 1.147 12.756 ( -0.582 -0.337 1.802) 1.924 12.945 ( -0.983 -0.571 -0.321) 1.181 12.966 ( 0.468 0.276 -0.749) 0.925 13.058 ( 0.465 -0.104 -1.179) 1.271 13.060 ( 0.303 0.559 -1.456) 1.589 13.099 ( -0.683 -0.170 -0.340) 0.782 13.106 ( 0.111 -0.347 -0.248) 0.441 13.114 ( 0.059 0.382 -0.056) 0.390 13.118 ( 0.590 0.150 -0.018) 0.609 13.159 ( 0.004 0.019 0.497) 0.498 17.355 ( -1.300 -1.264 -0.350) 1.847 17.375 ( -0.512 0.492 -0.373) 0.802 17.399 ( -0.753 -0.626 -2.548) 2.729 17.430 ( 0.532 0.238 -4.434) 4.472 17.640 ( 1.688 0.902 -0.170) 1.921 17.667 ( 0.892 0.566 -2.312) 2.542 17.767 ( 0.302 0.345 0.298) 0.547 17.785 ( 0.897 -0.575 0.046) 1.066 17.791 ( 0.310 1.089 0.083) 1.135 17.806 ( 1.603 0.926 1.203) 2.207 17.881 ( -0.264 -0.179 2.566) 2.586 17.927 ( -0.350 -0.199 0.413) 0.577 17.986 ( -0.224 -0.168 0.373) 0.467 18.015 ( -1.523 -0.585 0.021) 1.632 18.067 ( 0.125 -1.910 0.578) 2.000 18.074 ( -1.078 1.274 0.379) 1.712 18.163 ( 1.415 0.345 -0.347) 1.497 18.178 ( 1.413 1.160 -1.697) 2.494 27.438 ( -1.643 -0.900 0.680) 1.993 27.518 ( -1.173 0.920 -0.129) 1.496 27.524 ( 0.838 -1.777 -0.227) 1.978 27.574 ( 1.541 2.367 -1.299) 3.109 27.591 ( 4.046 1.473 -1.901) 4.707 27.937 ( -1.914 -1.105 -2.560) 3.382 28.961 ( -0.095 -0.119 -2.375) 2.380 29.002 ( -2.005 -1.261 1.977) 3.085 29.015 ( 3.058 1.997 -2.455) 4.400 29.225 ( -0.120 -1.259 -4.110) 4.301 29.261 ( 2.163 2.478 -3.820) 5.041 29.769 ( -6.006 -2.843 6.747) 9.470 29.853 ( -0.615 -1.637 7.073) 7.286 30.141 ( -3.994 -0.864 -10.707) 11.460 30.305 ( 3.896 -1.142 2.064) 4.554 30.308 ( 0.351 2.668 3.204) 4.184 32.482 ( -1.347 -0.533 14.288) 14.361 32.698 ( -31.656 -18.483 47.986) 60.385 35.866 ( -1.986 -0.085 0.215) 1.999 35.888 ( 0.696 -0.805 0.446) 1.154 36.104 ( 0.654 0.516 -1.363) 1.597 36.267 ( 1.201 0.714 -1.243) 1.870 36.589 ( 14.598 8.415 -20.859) 26.814 37.128 ( -1.120 -0.647 -6.161) 6.295 ======================= Grid point 45 (11/40) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 5.526 4.210 15.307) 16.809 0.963 ( 18.384 9.715 -1.432) 20.842 1.496 ( 2.671 5.488 7.789) 9.896 1.613 ( 10.076 -1.653 10.038) 14.318 1.758 ( -9.947 -3.474 0.609) 10.554 1.791 ( 8.827 8.402 9.814) 15.647 2.005 ( 2.303 -1.254 2.381) 3.542 2.131 ( 1.948 1.143 2.020) 3.030 2.311 ( 3.963 4.222 3.299) 6.664 2.334 ( -1.419 -2.904 12.689) 13.094 2.483 ( 2.096 2.778 -5.102) 6.176 2.891 ( -5.476 -6.364 -1.389) 8.510 3.005 ( -3.744 -0.077 -0.731) 3.815 3.098 ( -2.970 0.399 -4.353) 5.284 3.224 ( -1.444 -3.640 -0.788) 3.995 3.333 ( -2.595 -1.295 -0.711) 2.986 3.361 ( -1.750 -0.302 4.669) 4.996 3.372 ( -1.132 0.014 0.619) 1.290 3.499 ( -1.026 -1.288 5.601) 5.838 3.579 ( -6.600 -4.043 2.129) 8.028 3.714 ( 1.476 0.085 -1.071) 1.826 3.908 ( -1.139 1.699 -2.942) 3.583 3.962 ( 2.607 -0.060 -4.672) 5.351 4.046 ( 1.051 1.670 -0.549) 2.048 4.213 ( 0.646 0.291 3.372) 3.446 4.251 ( 0.283 -0.631 -3.511) 3.578 4.319 ( -3.424 0.145 -0.561) 3.473 4.374 ( -2.388 -2.577 0.583) 3.562 4.524 ( 3.342 -0.301 1.641) 3.735 4.573 ( -1.188 2.300 -5.505) 6.083 4.613 ( 2.484 -2.799 -6.812) 7.772 4.745 ( -0.510 5.204 -1.718) 5.504 4.856 ( -0.725 -1.139 1.347) 1.907 4.893 ( 1.169 -2.591 -0.643) 2.914 4.963 ( -1.891 0.344 -0.008) 1.922 5.077 ( 1.354 0.095 2.593) 2.926 5.172 ( 2.116 1.356 -2.339) 3.434 5.420 ( -1.153 -0.194 3.587) 3.773 5.468 ( 2.615 -0.143 3.712) 4.543 5.644 ( -6.611 -0.629 5.616) 8.697 5.894 ( 4.437 0.497 -2.269) 5.009 6.250 ( -3.417 -1.539 -4.971) 6.225 12.691 ( -0.662 -0.382 1.278) 1.490 12.723 ( -0.050 -0.027 1.164) 1.165 12.759 ( 0.491 0.281 1.462) 1.567 12.923 ( -0.759 -0.439 -0.037) 0.878 12.979 ( 0.561 0.340 -0.703) 0.962 13.057 ( -0.072 -0.515 -2.161) 2.223 13.070 ( -0.047 0.540 -0.364) 0.653 13.085 ( -0.573 -0.011 -0.422) 0.712 13.104 ( 0.206 -0.401 -0.069) 0.456 13.123 ( 0.505 0.412 -0.202) 0.683 13.132 ( 0.584 0.195 -0.120) 0.627 13.157 ( -0.218 -0.015 -0.216) 0.307 17.321 ( -0.885 -0.967 -0.545) 1.420 17.367 ( -0.929 0.044 -2.594) 2.756 17.378 ( -0.580 -0.289 -1.786) 1.899 17.434 ( 0.040 -0.077 -3.068) 3.070 17.674 ( 1.065 0.141 -2.980) 3.168 17.691 ( 1.034 0.977 -1.841) 2.327 17.781 ( 0.495 0.853 0.527) 1.118 17.795 ( 0.883 -0.710 -0.225) 1.155 17.808 ( 0.576 0.505 1.454) 1.644 17.823 ( -0.267 0.220 1.413) 1.455 17.881 ( 0.431 0.030 4.141) 4.163 17.915 ( -0.677 -0.334 1.118) 1.349 17.971 ( -1.015 -0.544 0.277) 1.184 17.985 ( -1.200 -0.110 0.087) 1.208 18.052 ( -0.179 -0.835 0.488) 0.983 18.080 ( 0.457 0.820 0.902) 1.302 18.182 ( 0.413 -0.316 -0.483) 0.710 18.205 ( 0.670 0.774 -1.583) 1.885 27.419 ( -0.037 0.064 0.624) 0.628 27.485 ( -1.707 -0.938 0.128) 1.952 27.536 ( 0.850 -0.246 -0.170) 0.901 27.607 ( 0.449 1.009 -1.713) 2.038 27.687 ( 4.203 2.274 -1.877) 5.135 27.877 ( -3.088 -1.786 -2.782) 4.524 28.945 ( -1.541 -0.647 1.461) 2.220 28.981 ( 1.027 -0.217 -0.446) 1.141 29.087 ( 1.796 2.898 -3.226) 4.694 29.208 ( 1.216 -3.484 -6.446) 7.428 29.343 ( 1.873 5.481 0.113) 5.793 29.624 ( -6.214 -4.392 3.614) 8.424 29.851 ( 2.808 -1.651 4.613) 5.647 30.055 ( -5.518 0.932 -9.789) 11.276 30.320 ( -0.683 1.201 5.835) 5.996 30.363 ( 3.590 -1.295 2.327) 4.470 32.255 ( -7.784 -3.449 29.500) 30.704 32.531 ( 1.294 -0.064 15.585) 15.639 35.828 ( -1.769 -0.128 0.381) 1.814 35.892 ( 0.695 -0.829 1.259) 1.660 36.121 ( 0.449 0.538 -1.545) 1.696 36.301 ( 1.330 0.847 -2.705) 3.131 36.761 ( 2.912 1.666 -10.741) 11.253 37.098 ( -1.188 -0.688 -7.253) 7.381 ======================= Grid point 46 (12/40) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 0.000 13.423) 13.423 1.291 ( 0.000 0.000 1.470) 1.470 1.478 ( 0.000 0.000 -5.583) 5.583 1.542 ( 0.000 0.000 -0.765) 0.765 1.747 ( 0.000 0.000 9.175) 9.175 1.964 ( 0.000 0.000 9.331) 9.331 2.035 ( 0.000 0.000 5.097) 5.097 2.156 ( 0.000 -0.000 18.685) 18.685 2.269 ( 0.000 0.000 4.240) 4.240 2.359 ( 0.000 0.000 -3.396) 3.396 2.561 ( 0.000 0.000 -0.756) 0.756 2.773 ( 0.000 0.000 -3.743) 3.743 2.964 ( 0.000 0.000 -0.465) 0.465 3.078 ( 0.000 0.000 3.264) 3.264 3.162 ( 0.000 0.000 -1.699) 1.699 3.300 ( 0.000 0.000 7.512) 7.512 3.344 ( 0.000 0.000 3.185) 3.185 3.387 ( 0.000 0.000 -3.761) 3.761 3.481 ( -0.000 0.000 -0.929) 0.929 3.490 ( 0.000 -0.000 6.350) 6.350 3.736 ( 0.000 0.000 -0.563) 0.563 3.897 ( 0.000 0.000 -5.487) 5.487 3.994 ( 0.000 0.000 -7.487) 7.487 4.071 ( 0.000 0.000 1.188) 1.188 4.219 ( 0.000 0.000 2.243) 2.243 4.233 ( 0.000 0.000 -2.921) 2.921 4.295 ( 0.000 -0.000 0.628) 0.628 4.342 ( 0.000 0.000 -1.119) 1.119 4.550 ( 0.000 -0.000 1.506) 1.506 4.562 ( -0.000 0.000 -10.414) 10.414 4.633 ( 0.000 0.000 -3.255) 3.255 4.773 ( 0.000 0.000 -5.156) 5.156 4.830 ( 0.000 -0.000 2.608) 2.608 4.909 ( 0.000 -0.000 2.821) 2.821 4.940 ( 0.000 0.000 -2.443) 2.443 5.099 ( 0.000 0.000 3.300) 3.300 5.198 ( 0.000 -0.000 -3.190) 3.190 5.400 ( 0.000 0.000 3.332) 3.332 5.514 ( -0.000 0.000 7.598) 7.598 5.552 ( 0.000 0.000 7.118) 7.118 5.942 ( 0.000 0.000 -1.597) 1.597 6.213 ( 0.000 0.000 -9.816) 9.816 12.683 ( 0.000 0.000 1.334) 1.334 12.722 ( 0.000 0.000 1.153) 1.153 12.766 ( 0.000 0.000 1.388) 1.388 12.913 ( 0.000 0.000 0.036) 0.036 12.987 ( 0.000 0.000 -0.636) 0.636 13.051 ( 0.000 -0.000 -1.973) 1.973 13.072 ( 0.000 0.000 -0.416) 0.416 13.080 ( 0.000 0.000 -0.339) 0.339 13.105 ( 0.000 0.000 -0.080) 0.080 13.133 ( 0.000 0.000 0.043) 0.043 13.139 ( 0.000 0.000 -0.437) 0.437 13.153 ( 0.000 0.000 -0.713) 0.713 17.308 ( 0.000 0.000 -0.666) 0.666 17.355 ( 0.000 0.000 -4.119) 4.119 17.372 ( 0.000 0.000 -0.370) 0.370 17.433 ( 0.000 0.000 -2.575) 2.575 17.683 ( 0.000 0.000 -4.119) 4.119 17.709 ( 0.000 0.000 -1.625) 1.625 17.795 ( 0.000 -0.000 -0.412) 0.412 17.799 ( 0.000 0.000 0.346) 0.346 17.816 ( 0.000 -0.000 1.810) 1.810 17.817 ( 0.000 0.000 2.545) 2.545 17.892 ( 0.000 0.000 3.788) 3.788 17.900 ( 0.000 0.000 1.413) 1.413 17.955 ( 0.000 0.000 0.260) 0.260 17.973 ( 0.000 0.000 0.156) 0.156 18.046 ( 0.000 -0.000 0.551) 0.551 18.093 ( -0.000 0.000 1.058) 1.058 18.180 ( 0.000 0.000 -0.544) 0.544 18.216 ( 0.000 0.000 -1.409) 1.409 27.428 ( 0.000 0.000 0.454) 0.454 27.455 ( 0.000 0.000 0.353) 0.353 27.543 ( 0.000 0.000 -0.097) 0.097 27.615 ( 0.000 -0.000 -1.503) 1.503 27.767 ( 0.000 0.000 -1.942) 1.942 27.809 ( -0.000 -0.000 -2.914) 2.914 28.926 ( 0.000 0.000 2.294) 2.294 28.993 ( 0.000 0.000 -0.159) 0.159 29.122 ( 0.000 0.000 -4.579) 4.579 29.201 ( 0.000 0.000 -8.767) 8.767 29.417 ( 0.000 0.000 9.214) 9.214 29.506 ( 0.000 0.000 -2.059) 2.059 29.889 ( 0.000 0.000 1.886) 1.886 29.992 ( 0.000 0.000 -8.794) 8.794 30.319 ( 0.000 0.000 6.549) 6.549 30.391 ( 0.000 0.000 2.347) 2.347 32.177 ( 0.000 0.000 24.039) 24.039 32.547 ( 0.000 0.000 14.714) 14.714 35.810 ( 0.000 0.000 0.455) 0.455 35.894 ( 0.000 0.000 1.652) 1.652 36.128 ( 0.000 0.000 -1.615) 1.615 36.319 ( 0.000 0.000 -3.540) 3.540 36.790 ( 0.000 0.000 -7.059) 7.059 37.082 ( 0.000 0.000 -8.031) 8.031 ======================= Grid point 51 (13/40) ======================= q-point: ( 0.17 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 4.866 6.621 17.756) 19.565 0.847 ( 9.626 18.220 -0.368) 20.610 1.448 ( 8.617 10.023 16.033) 20.779 1.610 ( -3.234 9.902 5.010) 11.559 1.688 ( 9.760 6.504 9.842) 15.311 1.877 ( 2.403 -9.594 -1.666) 10.030 1.914 ( -7.461 0.960 1.478) 7.666 2.194 ( 2.991 10.064 -0.628) 10.518 2.219 ( 1.353 -3.528 4.725) 6.050 2.329 ( -1.914 -1.795 13.526) 13.779 2.491 ( 3.296 3.753 -2.542) 5.604 2.927 ( -6.802 -5.738 -0.607) 8.919 2.994 ( -0.652 -5.979 -2.623) 6.561 3.139 ( -0.247 -3.354 -5.583) 6.518 3.254 ( -1.895 1.955 -3.527) 4.456 3.335 ( 1.730 1.027 -2.112) 2.917 3.360 ( -3.196 -3.533 5.592) 7.347 3.417 ( 0.236 -4.748 1.162) 4.894 3.489 ( -2.805 -2.980 5.947) 7.219 3.630 ( -2.453 -1.816 0.896) 3.180 3.726 ( -1.826 -2.792 2.148) 3.968 3.868 ( 0.145 -2.440 -2.568) 3.545 3.965 ( 1.685 3.636 -3.037) 5.029 4.045 ( 1.195 1.093 -0.826) 1.818 4.208 ( 0.949 1.627 3.401) 3.888 4.239 ( -0.632 -0.413 -3.429) 3.511 4.355 ( 0.459 -3.713 -0.558) 3.782 4.394 ( -3.693 -2.373 -0.976) 4.497 4.501 ( 0.899 3.320 2.836) 4.458 4.558 ( 1.138 -0.232 -8.499) 8.578 4.638 ( -3.156 3.118 2.441) 5.064 4.711 ( 5.176 -1.538 -6.695) 8.601 4.836 ( -0.950 -1.438 0.477) 1.788 4.923 ( -2.240 1.517 -0.733) 2.803 5.009 ( 3.928 -2.284 1.114) 4.678 5.030 ( -4.208 0.125 3.128) 5.245 5.158 ( 2.093 3.127 -3.074) 4.859 5.434 ( 1.388 0.925 4.492) 4.792 5.454 ( -1.256 0.658 2.019) 2.467 5.749 ( 6.355 -5.602 -0.433) 8.482 5.799 ( -6.500 4.084 1.870) 7.901 6.277 ( -2.104 -4.195 -2.507) 5.321 12.691 ( -0.595 -1.031 1.240) 1.719 12.730 ( 0.299 0.513 1.158) 1.302 12.753 ( 0.094 0.167 1.543) 1.555 12.927 ( -0.572 -0.987 -0.096) 1.145 12.977 ( 0.449 0.752 -0.728) 1.139 13.053 ( -0.463 -0.391 -1.502) 1.620 13.075 ( 0.733 0.688 -1.086) 1.480 13.085 ( -0.363 -1.036 -0.198) 1.116 13.107 ( -0.312 0.371 -0.678) 0.833 13.122 ( 0.650 0.296 0.230) 0.750 13.126 ( -0.032 0.605 -0.077) 0.611 13.159 ( 0.043 -0.064 -0.051) 0.093 17.329 ( -1.085 -1.033 -0.396) 1.549 17.372 ( -0.018 -1.305 -2.532) 2.848 17.385 ( -0.072 -0.065 -1.863) 1.865 17.431 ( -0.263 -0.195 -3.335) 3.351 17.669 ( 0.372 1.702 -1.056) 2.037 17.681 ( 0.889 0.629 -3.312) 3.487 17.774 ( 0.494 0.327 0.500) 0.775 17.790 ( -0.157 0.838 0.200) 0.876 17.814 ( 0.210 0.954 0.406) 1.058 17.821 ( 0.912 0.524 1.709) 2.006 17.875 ( -0.326 -0.267 4.061) 4.083 17.918 ( -0.323 -0.618 0.892) 1.132 17.979 ( -0.557 -0.575 0.319) 0.862 17.994 ( 0.094 -1.656 0.111) 1.662 18.034 ( -1.300 -0.918 0.756) 1.762 18.097 ( 1.025 1.082 0.490) 1.569 18.180 ( -0.320 1.202 -0.748) 1.451 18.195 ( 0.805 0.045 -1.342) 1.565 27.419 ( -0.287 -0.631 0.666) 0.961 27.490 ( -0.819 -1.514 0.121) 1.725 27.538 ( -0.324 0.750 -0.138) 0.829 27.619 ( 2.370 1.467 -2.889) 4.014 27.644 ( 1.227 3.694 -0.852) 3.985 27.895 ( -1.639 -2.836 -2.759) 4.283 28.952 ( -0.984 -2.086 1.284) 2.640 28.981 ( 0.054 1.377 -0.797) 1.592 29.067 ( 2.559 2.284 -3.188) 4.683 29.231 ( -4.257 1.269 -2.659) 5.177 29.302 ( 6.149 1.698 -4.545) 7.833 29.694 ( -1.841 -4.134 5.386) 7.035 29.829 ( -4.057 -0.048 2.926) 5.002 30.049 ( 0.495 -6.909 -5.178) 8.648 30.226 ( -3.010 -3.119 4.155) 6.005 30.458 ( 3.531 7.641 0.670) 8.444 32.354 ( -4.145 -10.325 35.093) 36.815 32.482 ( -1.682 -0.110 14.068) 14.169 35.855 ( 1.453 -1.664 0.449) 2.254 35.884 ( -2.171 1.223 0.668) 2.580 36.062 ( -1.358 -3.066 -0.835) 3.456 36.351 ( 3.231 5.468 -2.350) 6.772 36.723 ( 1.882 3.294 -13.275) 13.807 37.106 ( -0.764 -1.321 -6.914) 7.080 ======================= Grid point 52 (14/40) ======================= q-point: ( 0.33 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 1.749 4.936 16.740) 17.540 1.215 ( 11.282 13.517 -4.226) 18.107 1.559 ( -3.165 -3.395 -3.770) 5.980 1.621 ( -6.850 6.261 3.921) 10.075 1.774 ( 0.011 2.486 7.283) 7.696 1.909 ( 5.242 -4.351 -1.744) 7.032 1.945 ( 6.146 6.032 16.179) 18.328 2.130 ( 2.606 -6.677 3.907) 8.163 2.235 ( -5.708 -2.973 16.629) 17.831 2.383 ( 3.147 3.183 0.596) 4.516 2.602 ( 2.614 7.409 -6.009) 9.891 2.766 ( -3.687 -4.510 0.763) 5.875 2.909 ( -1.042 -6.914 -3.359) 7.757 3.051 ( -1.408 -6.174 3.894) 7.434 3.253 ( -2.408 5.402 -1.359) 6.069 3.316 ( 0.877 0.287 4.368) 4.464 3.359 ( -3.444 -0.148 4.922) 6.009 3.384 ( 0.574 1.236 -2.378) 2.741 3.445 ( 1.215 -2.379 6.268) 6.813 3.570 ( -4.796 1.764 -0.006) 5.110 3.695 ( 2.860 -1.530 -1.132) 3.435 3.820 ( 0.450 -7.160 -4.138) 8.282 4.048 ( 0.658 5.592 -5.895) 8.152 4.100 ( 0.437 2.885 0.024) 2.918 4.215 ( -0.273 -0.208 -2.122) 2.149 4.230 ( 0.464 -0.386 -1.773) 1.873 4.295 ( -2.366 -3.096 -0.239) 3.904 4.341 ( -0.116 -1.304 -1.137) 1.734 4.511 ( 0.034 0.432 -0.965) 1.058 4.592 ( 2.086 -0.122 -6.101) 6.449 4.644 ( -1.629 4.240 -1.871) 4.913 4.713 ( 0.622 -5.479 -1.640) 5.753 4.845 ( 2.078 -1.776 -1.804) 3.275 4.923 ( -1.720 2.607 2.479) 3.987 4.979 ( -2.298 3.125 -0.804) 3.962 5.051 ( 3.284 -2.020 1.731) 4.226 5.212 ( 0.475 2.476 -2.960) 3.888 5.426 ( -1.683 0.583 3.393) 3.832 5.468 ( 1.657 -0.113 6.724) 6.926 5.676 ( -7.908 2.429 7.068) 10.881 5.836 ( 6.829 -4.911 -2.303) 8.721 6.231 ( -1.044 -0.406 -8.491) 8.564 12.675 ( -0.052 -0.831 1.305) 1.549 12.736 ( -0.477 0.997 1.218) 1.645 12.761 ( 0.489 -0.091 1.346) 1.435 12.911 ( -0.186 -0.533 0.002) 0.564 12.993 ( 0.150 0.993 -0.632) 1.186 13.040 ( -0.030 -0.995 -1.225) 1.578 13.069 ( 0.033 -1.054 -0.151) 1.065 13.088 ( -0.327 0.877 -1.156) 1.488 13.107 ( 0.083 0.259 -0.732) 0.781 13.131 ( 0.166 0.284 -0.054) 0.334 13.135 ( 0.325 0.109 0.326) 0.473 13.158 ( -0.163 0.058 -0.891) 0.907 17.310 ( -0.308 -0.113 -0.576) 0.663 17.353 ( -0.272 -0.817 -4.182) 4.269 17.386 ( -0.608 0.662 -0.550) 1.054 17.425 ( 0.344 -0.773 -2.483) 2.623 17.683 ( 0.103 0.685 -3.240) 3.313 17.704 ( 0.670 0.135 -2.628) 2.715 17.786 ( 0.411 0.103 0.202) 0.470 17.800 ( 0.192 0.507 0.662) 0.856 17.818 ( 0.122 0.210 2.427) 2.440 17.837 ( -0.820 1.470 1.192) 2.063 17.876 ( 1.104 -0.336 3.280) 3.478 17.902 ( -0.559 -1.004 1.697) 2.049 17.961 ( -0.523 -0.334 0.334) 0.705 17.976 ( -0.664 -0.705 0.222) 0.993 18.019 ( 0.731 -1.348 1.063) 1.866 18.122 ( -0.350 2.378 0.421) 2.440 18.179 ( -0.270 -0.045 -0.570) 0.632 18.203 ( 0.729 -0.878 -1.165) 1.631 27.420 ( 0.578 0.178 0.549) 0.816 27.457 ( -0.878 -1.384 0.274) 1.662 27.544 ( 0.079 0.577 0.055) 0.585 27.645 ( -1.076 2.537 -2.002) 3.406 27.726 ( 4.001 1.535 -1.926) 4.698 27.825 ( -2.541 -3.110 -2.649) 4.811 28.918 ( -0.301 -1.383 2.762) 3.104 29.013 ( 0.147 3.055 -1.471) 3.394 29.143 ( 3.112 -1.672 -5.227) 6.309 29.164 ( -2.615 2.223 -3.127) 4.643 29.446 ( 5.780 4.556 0.071) 7.360 29.554 ( -9.838 -1.577 2.104) 10.183 29.783 ( 3.999 -6.861 -3.658) 8.743 30.021 ( -0.709 -1.631 -0.264) 1.798 30.157 ( 1.708 -6.240 6.400) 9.101 30.564 ( -1.831 9.370 0.324) 9.553 32.250 ( -4.524 2.718 23.624) 24.207 32.474 ( 3.320 -4.901 15.483) 16.576 35.847 ( -2.689 1.772 0.277) 3.232 35.880 ( 1.598 -0.142 1.428) 2.148 36.021 ( 2.352 -6.611 -0.737) 7.056 36.446 ( -2.161 9.489 -3.876) 10.475 36.746 ( 1.799 -3.338 -7.413) 8.326 37.083 ( -0.425 -0.634 -7.922) 7.959 ======================= Grid point 53 (15/40) ======================= q-point: (-0.50 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -5.832 1.169 17.112) 18.117 1.225 ( -16.811 -3.374 -4.083) 17.626 1.554 ( -1.798 1.022 0.165) 2.074 1.623 ( 6.986 10.358 -2.330) 12.709 1.765 ( -3.989 -1.152 5.638) 7.002 1.896 ( -5.054 -3.655 6.283) 8.853 1.981 ( -4.916 -4.121 17.021) 18.189 2.111 ( 7.828 -4.511 -1.053) 9.096 2.253 ( 5.404 1.989 17.389) 18.318 2.371 ( -5.542 -0.721 -1.447) 5.773 2.583 ( -7.416 1.899 -3.243) 8.314 2.823 ( 6.953 1.933 -0.763) 7.257 2.872 ( 4.990 -4.235 -2.582) 7.036 3.042 ( 5.007 -1.151 1.626) 5.389 3.270 ( -1.659 5.112 0.500) 5.398 3.307 ( -1.216 0.063 5.573) 5.704 3.351 ( 0.719 0.785 0.534) 1.191 3.390 ( -1.102 -0.032 -0.044) 1.104 3.457 ( 2.380 -2.107 7.366) 8.022 3.555 ( 0.546 5.101 -0.530) 5.157 3.720 ( 0.048 -2.605 -1.583) 3.049 3.799 ( 5.563 -3.906 -3.649) 7.715 4.062 ( -5.496 2.402 -6.808) 9.073 4.075 ( -2.717 1.070 -0.423) 2.951 4.216 ( -0.080 0.352 0.551) 0.659 4.235 ( 1.626 -1.434 -3.328) 3.972 4.293 ( 1.431 1.461 0.413) 2.086 4.338 ( 2.300 -0.913 -1.373) 2.830 4.530 ( 1.161 -0.203 -3.892) 4.067 4.598 ( -2.201 -1.479 -5.115) 5.762 4.656 ( 0.853 2.218 -1.898) 3.041 4.680 ( -0.164 -1.241 0.539) 1.363 4.838 ( 0.964 -3.344 -0.840) 3.580 4.940 ( -0.568 3.151 1.198) 3.418 4.969 ( -1.396 2.415 -1.572) 3.202 5.058 ( 0.119 -3.455 1.804) 3.899 5.215 ( -2.325 0.759 -2.538) 3.525 5.418 ( -0.124 1.508 3.572) 3.880 5.487 ( 0.618 -2.090 7.264) 7.584 5.636 ( -0.827 7.535 3.802) 8.481 5.862 ( 2.665 -7.006 0.589) 7.519 6.226 ( 0.552 0.867 -8.935) 8.994 12.675 ( 0.746 -0.371 1.314) 1.556 12.736 ( -0.626 0.912 1.178) 1.616 12.761 ( -0.165 -0.468 1.379) 1.466 12.911 ( 0.554 -0.105 0.009) 0.564 12.993 ( -0.938 0.366 -0.690) 1.221 13.041 ( 1.026 -0.535 -1.104) 1.600 13.068 ( 0.753 -0.501 -0.259) 0.941 13.085 ( -0.818 0.747 -1.100) 1.561 13.111 ( 0.005 0.061 -0.687) 0.690 13.131 ( -0.450 -0.038 0.241) 0.512 13.135 ( -0.104 -0.266 -0.131) 0.314 13.157 ( -0.052 0.227 -0.795) 0.829 17.313 ( 0.513 0.129 -0.584) 0.788 17.352 ( 0.723 -0.156 -3.998) 4.066 17.382 ( -0.517 0.881 -0.963) 1.403 17.426 ( 0.556 -0.627 -2.214) 2.368 17.687 ( -0.283 0.321 -3.714) 3.739 17.701 ( -0.749 -0.603 -2.195) 2.396 17.784 ( -0.480 -0.178 0.108) 0.524 17.805 ( -0.092 -0.256 0.609) 0.667 17.816 ( -0.137 0.108 2.139) 2.146 17.836 ( -1.173 1.500 1.700) 2.552 17.879 ( -0.184 -1.282 3.600) 3.826 17.900 ( 1.222 0.091 1.433) 1.886 17.963 ( 0.485 0.918 0.208) 1.058 17.968 ( 0.525 -0.371 0.267) 0.696 18.023 ( 1.101 -1.246 1.027) 1.954 18.121 ( -2.013 1.482 0.403) 2.532 18.184 ( 0.596 0.492 -0.742) 1.072 18.200 ( 0.074 -1.335 -0.980) 1.658 27.419 ( -0.480 -0.371 0.537) 0.810 27.458 ( 1.630 0.043 0.309) 1.660 27.547 ( -0.160 0.073 0.020) 0.177 27.641 ( -2.099 2.259 -2.121) 3.743 27.727 ( -3.217 -2.620 -1.745) 4.501 27.825 ( 3.964 0.641 -2.703) 4.840 28.917 ( 1.285 -0.401 2.681) 3.001 29.021 ( -2.393 1.376 -0.736) 2.857 29.100 ( -1.522 -0.399 -4.801) 5.052 29.227 ( 3.116 -0.591 -4.944) 5.874 29.377 ( -7.961 0.747 -0.018) 7.996 29.591 ( 4.158 5.183 3.685) 7.598 29.812 ( 7.417 -8.573 -4.916) 12.356 29.978 ( -2.070 1.449 1.185) 2.791 30.171 ( 5.110 -4.420 5.503) 8.714 30.571 ( -6.565 5.959 0.175) 8.868 32.239 ( -0.820 5.148 23.714) 24.280 32.484 ( 3.142 -5.132 15.497) 16.624 35.833 ( -0.903 2.104 0.456) 2.334 35.899 ( 0.199 -0.108 1.470) 1.487 36.016 ( 4.429 -5.596 -0.992) 7.205 36.445 ( -7.189 6.631 -3.836) 10.506 36.746 ( 1.999 -3.223 -7.419) 8.332 37.083 ( 0.763 0.051 -7.921) 7.958 ======================= Grid point 58 (16/40) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -0.000 -0.000 19.827) 19.827 1.447 ( -3.615 -7.231 -5.795) 9.946 1.447 ( 3.615 7.231 -5.795) 9.946 1.766 ( -0.000 -0.000 7.735) 7.735 1.803 ( -2.873 -5.747 1.184) 6.534 1.803 ( 2.873 5.747 1.184) 6.534 1.950 ( -0.000 -0.000 -7.498) 7.498 2.138 ( -3.222 -6.445 21.964) 23.116 2.138 ( 3.222 6.445 21.964) 23.116 2.424 ( -0.000 -0.000 -1.557) 1.557 2.736 ( 0.000 -0.000 3.302) 3.302 2.752 ( -2.843 -5.686 -6.251) 8.916 2.752 ( 2.843 5.686 -6.251) 8.916 2.969 ( -0.000 -0.000 5.957) 5.957 3.326 ( -0.540 -1.079 1.888) 2.240 3.326 ( 0.540 1.079 1.888) 2.240 3.365 ( 0.000 -0.000 -0.091) 0.091 3.401 ( -0.555 -1.110 7.576) 7.677 3.401 ( 0.555 1.110 7.576) 7.677 3.628 ( -0.000 -0.000 -5.220) 5.220 3.688 ( -0.762 -1.524 -2.405) 2.947 3.688 ( 0.762 1.524 -2.405) 2.947 4.120 ( 0.000 -0.000 0.847) 0.847 4.166 ( -1.829 -3.658 -5.368) 6.748 4.166 ( 1.829 3.658 -5.368) 6.748 4.245 ( -0.000 -0.000 0.754) 0.754 4.284 ( -0.958 -1.917 -3.404) 4.022 4.284 ( 0.958 1.917 -3.404) 4.022 4.551 ( -1.315 -2.630 -2.880) 4.116 4.551 ( 1.315 2.630 -2.880) 4.116 4.661 ( -0.000 -0.000 -0.588) 0.588 4.748 ( -2.375 -4.751 -0.805) 5.372 4.748 ( 2.375 4.751 -0.805) 5.372 4.986 ( -0.990 -1.980 2.854) 3.612 4.986 ( 0.990 1.980 2.854) 3.612 5.042 ( -0.000 -0.000 -6.397) 6.397 5.245 ( -0.000 -0.000 -2.164) 2.164 5.449 ( -0.735 -1.471 5.709) 5.941 5.449 ( 0.735 1.471 5.709) 5.941 5.737 ( -2.041 -4.082 2.603) 5.254 5.737 ( 2.041 4.082 2.603) 5.254 6.228 ( -0.000 -0.000 -9.630) 9.630 12.665 ( -0.000 -0.000 1.328) 1.328 12.754 ( -0.271 -0.543 1.271) 1.409 12.754 ( 0.271 0.543 1.271) 1.409 12.905 ( -0.000 -0.000 0.009) 0.009 13.017 ( -0.552 -1.103 -0.697) 1.417 13.017 ( 0.552 1.103 -0.697) 1.417 13.057 ( -0.000 -0.000 -0.340) 0.340 13.104 ( -0.274 -0.547 -1.149) 1.302 13.104 ( 0.274 0.547 -1.149) 1.302 13.135 ( -0.028 -0.056 0.337) 0.343 13.135 ( 0.028 0.056 0.337) 0.343 13.159 ( -0.000 -0.000 -1.276) 1.276 17.310 ( -0.000 -0.000 -0.616) 0.616 17.344 ( -0.000 -0.000 -4.227) 4.227 17.404 ( -0.513 -1.027 -1.406) 1.815 17.404 ( 0.513 1.027 -1.406) 1.815 17.698 ( -0.256 -0.512 -3.240) 3.290 17.698 ( 0.256 0.512 -3.240) 3.290 17.795 ( -0.282 -0.564 0.359) 0.725 17.795 ( 0.282 0.564 0.359) 0.725 17.823 ( -0.000 -0.000 3.467) 3.467 17.871 ( -0.297 -0.594 3.040) 3.111 17.871 ( 0.297 0.594 3.040) 3.111 17.874 ( 0.000 -0.000 -0.360) 0.360 17.963 ( -0.147 -0.295 0.313) 0.455 17.963 ( 0.147 0.295 0.313) 0.455 18.004 ( -0.000 -0.000 1.415) 1.415 18.167 ( -0.779 -1.558 -0.332) 1.773 18.167 ( 0.779 1.558 -0.332) 1.773 18.186 ( -0.000 0.000 -0.682) 0.682 27.432 ( -0.444 -0.888 0.429) 1.082 27.432 ( 0.444 0.888 0.429) 1.082 27.549 ( -0.000 -0.000 0.171) 0.171 27.685 ( 0.000 -0.000 -2.418) 2.418 27.761 ( -1.128 -2.256 -2.148) 3.313 27.761 ( 1.128 2.256 -2.148) 3.313 28.903 ( -0.000 -0.000 3.146) 3.146 29.084 ( -1.418 -2.835 -2.289) 3.910 29.084 ( 1.418 2.835 -2.289) 3.910 29.193 ( -0.000 -0.000 -4.714) 4.714 29.551 ( 0.000 -0.000 10.905) 10.905 29.583 ( -3.606 -7.212 -7.477) 10.996 29.583 ( 3.606 7.212 -7.477) 10.996 30.058 ( -1.925 -3.849 4.358) 6.124 30.058 ( 1.925 3.849 4.358) 6.124 30.666 ( -0.000 -0.000 -0.729) 0.729 32.351 ( -2.932 -5.864 18.486) 19.614 32.351 ( 2.932 5.864 18.486) 19.614 35.884 ( -0.000 -0.000 1.931) 1.931 35.905 ( -1.755 -3.511 -0.271) 3.935 35.905 ( 1.755 3.511 -0.271) 3.935 36.629 ( -3.472 -6.944 -5.291) 9.395 36.629 ( 3.472 6.944 -5.291) 9.395 37.076 ( 0.000 -0.000 -8.198) 8.198 ======================= Grid point 86 (17/40) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -0.000 0.000 24.782) 24.782 0.939 ( -0.000 0.000 24.782) 24.782 1.461 ( 0.000 0.000 -0.170) 0.170 1.461 ( 0.000 0.000 -0.170) 0.170 1.708 ( -0.000 0.000 42.371) 42.371 1.906 ( 0.000 0.000 2.120) 2.120 1.906 ( 0.000 0.000 2.120) 2.120 2.110 ( 0.000 0.000 -3.777) 3.777 2.502 ( 0.000 0.000 6.802) 6.802 2.502 ( 0.000 0.000 6.802) 6.802 2.524 ( 0.000 -0.000 16.361) 16.361 2.998 ( 0.000 0.000 -12.674) 12.674 3.059 ( 0.000 0.000 -1.092) 1.092 3.059 ( -0.000 0.000 -1.092) 1.092 3.089 ( 0.000 -0.000 -7.000) 7.000 3.089 ( -0.000 0.000 -7.000) 7.000 3.651 ( 0.000 -0.000 0.406) 0.406 3.651 ( 0.000 0.000 0.406) 0.406 3.676 ( 0.000 0.000 -1.793) 1.793 3.676 ( 0.000 -0.000 -1.793) 1.793 3.682 ( 0.000 0.000 10.730) 10.730 3.733 ( 0.000 0.000 -1.792) 1.792 4.115 ( 0.000 0.000 1.508) 1.508 4.115 ( 0.000 -0.000 1.508) 1.508 4.165 ( -0.000 0.000 4.025) 4.025 4.229 ( -0.000 0.000 -15.599) 15.599 4.229 ( 0.000 0.000 -15.599) 15.599 4.417 ( -0.000 0.000 -1.954) 1.954 4.445 ( 0.000 -0.000 0.268) 0.268 4.495 ( 0.000 0.000 1.234) 1.234 4.495 ( -0.000 0.000 1.234) 1.234 4.662 ( -0.000 -0.000 -8.128) 8.128 4.978 ( 0.000 0.000 -4.597) 4.597 4.978 ( -0.000 0.000 -4.597) 4.597 5.011 ( -0.000 0.000 10.861) 10.861 5.109 ( -0.000 -0.000 5.930) 5.930 5.109 ( 0.000 0.000 5.930) 5.930 5.396 ( 0.000 0.000 -4.344) 4.344 5.397 ( -0.000 -0.000 1.624) 1.624 5.742 ( -0.000 0.000 -1.562) 1.562 5.742 ( 0.000 0.000 -1.562) 1.562 6.497 ( 0.000 0.000 -9.196) 9.196 12.748 ( 0.000 0.000 1.916) 1.916 12.748 ( -0.000 0.000 1.916) 1.916 12.791 ( -0.000 0.000 0.868) 0.868 12.941 ( -0.000 0.000 -1.204) 1.204 12.941 ( 0.000 0.000 -1.204) 1.204 12.998 ( 0.000 0.000 -3.290) 3.290 13.066 ( 0.000 0.000 1.078) 1.078 13.103 ( 0.000 0.000 -0.344) 0.344 13.103 ( 0.000 0.000 -0.344) 0.344 13.103 ( 0.000 0.000 -0.433) 0.433 13.103 ( 0.000 0.000 -0.433) 0.433 13.168 ( 0.000 0.000 0.117) 0.117 17.372 ( -0.000 0.000 -0.369) 0.369 17.372 ( 0.000 0.000 -0.369) 0.369 17.387 ( -0.000 0.000 -1.142) 1.142 17.387 ( 0.000 0.000 -1.142) 1.142 17.625 ( 0.000 0.000 0.757) 0.757 17.656 ( -0.000 0.000 0.897) 0.897 17.764 ( 0.000 -0.000 -0.079) 0.079 17.764 ( 0.000 0.000 -0.079) 0.079 17.774 ( -0.000 0.000 -0.490) 0.490 17.774 ( -0.000 0.000 -0.490) 0.490 17.885 ( 0.000 -0.000 -0.316) 0.316 17.933 ( 0.000 0.000 0.078) 0.078 17.999 ( 0.000 -0.000 0.492) 0.492 18.036 ( 0.000 0.000 -0.222) 0.222 18.094 ( -0.000 0.000 0.692) 0.692 18.094 ( 0.000 -0.000 0.692) 0.692 18.139 ( -0.000 0.000 -0.271) 0.271 18.139 ( -0.000 -0.000 -0.271) 0.271 27.507 ( 0.000 0.000 2.009) 2.009 27.511 ( 0.000 0.000 -0.157) 0.157 27.511 ( 0.000 0.000 -0.157) 0.157 27.532 ( -0.000 -0.000 -0.265) 0.265 27.532 ( 0.000 0.000 -0.265) 0.265 27.900 ( 0.000 0.000 -3.999) 3.999 28.927 ( 0.000 -0.000 -1.791) 1.791 28.927 ( -0.000 0.000 -1.791) 1.791 29.038 ( 0.000 0.000 1.114) 1.114 29.150 ( 0.000 0.000 -5.005) 5.005 29.150 ( -0.000 0.000 -5.005) 5.005 29.930 ( 0.000 0.000 -15.657) 15.657 30.009 ( 0.000 -0.000 7.990) 7.990 30.009 ( -0.000 0.000 7.990) 7.990 30.316 ( 0.000 0.000 2.476) 2.476 30.316 ( 0.000 0.000 2.476) 2.476 32.798 ( 0.000 0.000 18.531) 18.531 33.700 ( 0.000 0.000 0.950) 0.950 35.892 ( 0.000 0.000 0.447) 0.447 35.892 ( 0.000 0.000 0.447) 0.447 36.061 ( 0.000 0.000 -2.151) 2.151 36.061 ( -0.000 0.000 -2.151) 2.151 36.249 ( 0.000 0.000 0.491) 0.491 36.987 ( -0.000 0.000 -10.124) 10.124 ======================= Grid point 87 (18/40) ======================= q-point: ( 0.17 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -0.946 0.318 22.088) 22.111 0.942 ( 1.721 -0.088 21.725) 21.794 1.510 ( 1.879 4.249 1.944) 5.036 1.562 ( 7.983 1.324 2.183) 8.382 1.810 ( 4.397 3.033 14.654) 15.597 1.977 ( 6.687 3.048 11.808) 13.908 2.004 ( 6.843 4.453 10.841) 13.572 2.078 ( -1.740 -0.804 -0.347) 1.948 2.395 ( -3.150 -2.613 7.647) 8.673 2.473 ( -3.165 -0.488 4.324) 5.381 2.621 ( 3.664 1.407 14.552) 15.072 2.937 ( -3.179 -1.972 -9.870) 10.555 3.036 ( -2.193 0.915 -1.091) 2.615 3.049 ( -0.145 -1.691 0.386) 1.740 3.122 ( 3.040 1.003 -6.129) 6.914 3.162 ( 3.899 2.652 -7.691) 9.022 3.523 ( -6.994 -3.705 2.155) 8.203 3.558 ( -3.253 -2.838 0.440) 4.339 3.646 ( -5.093 2.714 0.574) 5.799 3.669 ( 1.201 -3.615 2.476) 4.543 3.696 ( -0.944 -2.210 1.792) 2.998 3.817 ( 2.815 2.630 -2.469) 4.576 4.045 ( -3.311 -1.753 1.535) 4.049 4.086 ( -4.810 -2.603 2.335) 5.947 4.206 ( 0.858 0.926 -1.452) 1.923 4.211 ( -1.018 0.086 -12.417) 12.459 4.239 ( 2.287 -0.768 -9.073) 9.388 4.397 ( 1.460 1.372 1.520) 2.515 4.404 ( -0.883 -0.648 -1.535) 1.886 4.518 ( 1.395 1.175 -0.749) 1.971 4.580 ( -0.809 0.605 -1.112) 1.502 4.658 ( 1.678 -0.407 -5.650) 5.908 4.893 ( -4.638 -3.150 -1.072) 5.708 4.973 ( 0.331 2.246 -3.526) 4.193 5.009 ( -1.299 -4.767 6.147) 7.886 5.060 ( -3.835 2.834 4.312) 6.429 5.132 ( 2.634 -1.163 2.965) 4.133 5.418 ( 1.428 0.871 -2.426) 2.947 5.455 ( 4.549 2.766 2.613) 5.931 5.730 ( -1.783 0.527 -1.709) 2.526 5.763 ( 2.201 -0.264 -2.947) 3.687 6.389 ( -7.860 -4.512 -4.462) 10.102 12.740 ( -0.595 -0.363 2.016) 2.133 12.752 ( 0.181 0.133 1.928) 1.941 12.785 ( -0.166 -0.105 1.397) 1.411 12.936 ( -0.431 -0.267 -0.716) 0.878 12.947 ( 0.462 0.292 -1.227) 1.343 13.003 ( 0.374 0.205 -3.139) 3.168 13.062 ( -0.110 -0.080 0.351) 0.376 13.090 ( -0.758 -0.339 -0.528) 0.984 13.099 ( 0.055 -0.058 -0.351) 0.360 13.110 ( 0.203 0.135 -0.362) 0.436 13.115 ( 0.540 0.305 -0.267) 0.675 13.164 ( -0.340 -0.195 -0.037) 0.394 17.346 ( -2.421 -0.656 -1.048) 2.718 17.348 ( -1.610 -1.835 -0.996) 2.636 17.372 ( -0.202 0.149 -0.421) 0.490 17.389 ( 0.065 -0.060 -1.407) 1.410 17.631 ( -0.852 -0.466 -0.709) 1.203 17.644 ( 1.075 0.590 0.113) 1.232 17.770 ( 0.161 0.622 -0.198) 0.673 17.776 ( 0.577 -0.396 -0.639) 0.947 17.791 ( 1.247 0.838 -0.074) 1.504 17.821 ( 2.111 1.287 0.057) 2.473 17.912 ( 2.202 1.237 1.057) 2.738 17.934 ( 0.130 0.104 0.360) 0.397 17.995 ( -0.382 -0.299 0.439) 0.655 18.016 ( -1.434 -0.627 -0.009) 1.565 18.081 ( 0.228 -1.348 0.793) 1.580 18.084 ( -1.191 0.710 0.633) 1.524 18.154 ( 0.988 0.516 -0.573) 1.254 18.158 ( 0.859 0.530 -0.719) 1.240 27.458 ( -1.568 -0.882 1.420) 2.292 27.516 ( -0.426 0.805 -0.068) 0.914 27.521 ( 0.214 -1.403 -0.047) 1.420 27.550 ( 0.901 1.204 -0.848) 1.727 27.578 ( 3.173 1.598 -0.107) 3.554 27.874 ( -2.033 -1.173 -3.888) 4.542 28.922 ( -0.074 -0.097 -1.458) 1.463 28.965 ( 2.590 1.588 -2.210) 3.757 29.033 ( -0.786 -0.623 1.098) 1.487 29.136 ( -1.185 -0.507 -4.835) 5.004 29.169 ( 2.479 1.425 -5.159) 5.898 29.860 ( -6.431 -3.410 -10.535) 12.805 29.956 ( -1.809 -2.838 5.734) 6.649 30.009 ( -0.651 1.156 7.718) 7.832 30.342 ( 1.577 1.789 1.763) 2.965 30.357 ( 2.699 0.589 1.814) 3.305 32.803 ( 0.266 0.180 18.638) 18.640 33.316 ( -22.804 -13.184 19.569) 32.814 35.874 ( -1.654 -0.229 0.617) 1.780 35.902 ( 1.369 -0.160 1.053) 1.735 36.068 ( 0.346 0.540 -2.360) 2.445 36.236 ( 1.830 0.862 -3.001) 3.619 36.299 ( 11.015 6.438 -8.696) 15.441 36.968 ( -1.557 -0.899 -10.300) 10.455 ======================= Grid point 88 (19/40) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 2.451 3.077 15.959) 16.437 1.070 ( 11.714 3.990 11.842) 17.128 1.591 ( 1.364 5.364 5.660) 7.916 1.653 ( -2.869 -3.991 0.465) 4.937 1.849 ( 0.307 2.266 4.327) 4.894 1.974 ( 1.284 -4.321 2.254) 5.040 2.111 ( 2.581 0.537 1.753) 3.166 2.265 ( 9.063 4.351 14.704) 17.812 2.365 ( -7.374 6.157 2.077) 9.829 2.450 ( 8.426 -0.658 9.028) 12.367 2.662 ( 1.317 -1.207 17.072) 17.165 2.856 ( -4.123 -2.806 -0.951) 5.077 3.020 ( 0.034 -3.465 3.421) 4.869 3.035 ( -0.743 5.814 -3.009) 6.588 3.199 ( 3.762 -0.777 -1.814) 4.248 3.247 ( 2.253 2.048 -6.575) 7.246 3.374 ( -4.774 -1.445 2.803) 5.721 3.497 ( -1.252 -2.157 2.862) 3.796 3.552 ( -6.154 -1.490 -2.573) 6.835 3.626 ( -2.653 -2.246 6.706) 7.554 3.673 ( 2.453 -0.946 -2.504) 3.631 3.831 ( -2.951 -0.703 -3.711) 4.793 3.932 ( -5.766 -2.226 -0.086) 6.181 4.028 ( 1.395 2.386 -1.617) 3.202 4.204 ( 0.516 -3.484 -6.410) 7.314 4.211 ( 0.571 0.753 -5.062) 5.149 4.292 ( 1.813 0.741 -0.209) 1.970 4.367 ( -1.310 -1.728 -0.488) 2.223 4.449 ( -8.711 3.034 -1.736) 9.386 4.498 ( 5.042 -0.771 -3.761) 6.338 4.552 ( 1.003 0.382 -1.328) 1.708 4.677 ( -0.113 -3.593 -4.877) 6.059 4.846 ( 0.001 2.248 -3.035) 3.777 4.928 ( -1.278 -3.134 0.850) 3.490 5.000 ( -2.774 3.932 5.505) 7.312 5.064 ( 2.564 0.577 -2.160) 3.402 5.151 ( 1.268 -2.493 0.433) 2.831 5.447 ( 0.736 0.447 0.811) 1.183 5.578 ( 5.071 2.125 5.227) 7.586 5.696 ( -3.975 3.645 -0.489) 5.415 5.822 ( 6.055 -1.455 -5.383) 8.231 6.180 ( -9.349 -4.812 -2.272) 10.757 12.725 ( -0.524 -0.348 2.224) 2.311 12.753 ( -0.074 0.052 1.960) 1.962 12.791 ( 0.509 0.241 1.763) 1.850 12.923 ( -0.503 -0.320 -0.004) 0.596 12.961 ( 0.640 0.467 -1.137) 1.386 13.009 ( 0.117 -0.067 -2.722) 2.726 13.063 ( 0.115 -0.048 -0.507) 0.522 13.072 ( -0.780 -0.119 -0.789) 1.116 13.101 ( 0.171 -0.106 -0.218) 0.297 13.115 ( 0.225 0.195 -0.565) 0.639 13.127 ( 0.423 0.233 -0.482) 0.683 13.153 ( -0.595 -0.339 -0.319) 0.756 17.298 ( -1.487 -0.777 -2.661) 3.145 17.308 ( -1.200 -0.945 -0.794) 1.722 17.371 ( -0.220 0.307 -0.224) 0.439 17.388 ( 0.057 -0.206 -1.802) 1.815 17.617 ( -0.290 -0.163 -2.233) 2.257 17.670 ( 0.891 0.482 -0.681) 1.221 17.775 ( 0.031 0.292 -1.086) 1.125 17.790 ( 0.718 0.124 -0.418) 0.840 17.826 ( 1.508 0.546 0.539) 1.692 17.846 ( 0.357 0.455 0.793) 0.981 17.934 ( 0.304 -0.362 1.044) 1.146 17.957 ( 0.744 0.377 3.118) 3.228 17.975 ( -1.145 -0.311 0.189) 1.201 17.991 ( -0.960 0.081 0.600) 1.135 18.064 ( -0.386 -0.586 0.723) 1.008 18.098 ( 1.079 0.748 0.706) 1.490 18.168 ( -0.008 0.114 -1.008) 1.014 18.175 ( 0.742 0.245 -1.340) 1.552 27.438 ( -0.196 -0.033 1.390) 1.404 27.489 ( -1.356 -0.819 0.370) 1.627 27.534 ( 0.878 -0.029 0.067) 0.882 27.577 ( 0.573 1.015 -1.245) 1.705 27.654 ( 3.395 1.746 -1.437) 4.079 27.813 ( -2.971 -1.697 -3.637) 4.993 28.930 ( 0.695 0.375 -1.297) 1.518 28.994 ( -0.491 -0.984 0.458) 1.191 29.034 ( 1.558 1.402 -2.635) 3.367 29.102 ( -1.540 -1.056 -4.145) 4.546 29.274 ( 5.418 4.188 -5.606) 8.850 29.672 ( -8.271 -5.617 -4.951) 11.157 29.911 ( -0.340 -2.155 3.087) 3.780 30.006 ( -1.263 1.683 7.571) 7.858 30.389 ( -2.520 7.448 1.532) 8.010 30.399 ( 5.553 -6.045 1.420) 8.330 32.780 ( -4.155 -1.778 22.973) 23.413 32.927 ( -6.914 -4.542 23.628) 25.035 35.840 ( -1.519 -0.182 0.929) 1.790 35.929 ( 1.690 -0.473 2.552) 3.097 36.080 ( -0.003 1.027 -2.639) 2.832 36.240 ( -0.032 -0.303 -3.228) 3.242 36.531 ( 6.920 4.008 -12.075) 14.484 36.919 ( -2.294 -1.327 -11.078) 11.391 ======================= Grid point 89 (20/40) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 0.000 0.000 13.588) 13.588 1.373 ( 0.000 0.000 -1.211) 1.211 1.401 ( -0.000 -0.000 8.485) 8.485 1.642 ( 0.000 0.000 8.792) 8.792 1.873 ( 0.000 0.000 1.480) 1.480 1.983 ( 0.000 -0.000 2.389) 2.389 2.165 ( -0.000 0.000 3.176) 3.176 2.248 ( 0.000 -0.000 -3.775) 3.775 2.408 ( 0.000 0.000 -1.390) 1.390 2.586 ( 0.000 0.000 24.076) 24.076 2.692 ( 0.000 0.000 19.220) 19.220 2.743 ( -0.000 -0.000 1.046) 1.046 2.997 ( 0.000 0.000 4.370) 4.370 3.104 ( 0.000 -0.000 -4.376) 4.376 3.167 ( 0.000 0.000 4.684) 4.684 3.279 ( 0.000 0.000 -5.985) 5.985 3.396 ( -0.000 -0.000 -1.390) 1.390 3.417 ( 0.000 0.000 3.344) 3.344 3.484 ( 0.000 0.000 3.889) 3.889 3.590 ( 0.000 0.000 4.597) 4.597 3.732 ( 0.000 0.000 0.597) 0.597 3.752 ( 0.000 0.000 -9.432) 9.432 3.870 ( 0.000 0.000 -4.402) 4.402 4.091 ( 0.000 0.000 -0.163) 0.163 4.163 ( 0.000 0.000 -5.249) 5.249 4.228 ( 0.000 0.000 -4.413) 4.413 4.309 ( 0.000 -0.000 0.616) 0.616 4.331 ( 0.000 0.000 -0.285) 0.285 4.375 ( 0.000 -0.000 -4.300) 4.300 4.554 ( 0.000 0.000 -1.077) 1.077 4.571 ( 0.000 0.000 -2.781) 2.781 4.646 ( 0.000 0.000 -6.718) 6.718 4.842 ( 0.000 0.000 -3.820) 3.820 4.924 ( 0.000 -0.000 -1.085) 1.085 4.989 ( 0.000 0.000 8.708) 8.708 5.109 ( 0.000 -0.000 -5.835) 5.835 5.133 ( 0.000 0.000 0.842) 0.842 5.454 ( 0.000 0.000 2.682) 2.682 5.639 ( 0.000 0.000 4.253) 4.253 5.677 ( 0.000 0.000 2.272) 2.272 5.937 ( 0.000 0.000 2.021) 2.021 6.002 ( -0.000 -0.000 -10.643) 10.643 12.718 ( 0.000 0.000 2.330) 2.330 12.752 ( 0.000 0.000 1.993) 1.993 12.798 ( 0.000 0.000 1.807) 1.807 12.916 ( 0.000 0.000 0.228) 0.228 12.972 ( 0.000 0.000 -0.892) 0.892 13.007 ( 0.000 0.000 -2.556) 2.556 13.063 ( 0.000 -0.000 -0.520) 0.520 13.065 ( -0.000 0.000 -1.191) 1.191 13.102 ( 0.000 0.000 -0.136) 0.136 13.120 ( 0.000 -0.000 -0.857) 0.857 13.136 ( 0.000 0.000 -1.098) 1.098 13.140 ( 0.000 0.000 0.028) 0.028 17.281 ( 0.000 0.000 -2.965) 2.965 17.292 ( 0.000 0.000 -0.990) 0.990 17.371 ( 0.000 0.000 -0.102) 0.102 17.387 ( 0.000 0.000 -1.976) 1.976 17.614 ( 0.000 0.000 -2.736) 2.736 17.681 ( 0.000 0.000 -1.131) 1.131 17.777 ( 0.000 0.000 -1.323) 1.323 17.797 ( 0.000 0.000 -0.627) 0.627 17.846 ( -0.000 0.000 0.613) 0.613 17.850 ( 0.000 0.000 1.492) 1.492 17.937 ( -0.000 0.000 1.749) 1.749 17.955 ( 0.000 -0.000 0.960) 0.960 17.965 ( 0.000 0.000 2.264) 2.264 17.983 ( 0.000 0.000 1.175) 1.175 18.059 ( 0.000 0.000 0.751) 0.751 18.115 ( 0.000 0.000 1.032) 1.032 18.166 ( 0.000 -0.000 -0.894) 0.894 18.183 ( 0.000 0.000 -1.927) 1.927 27.442 ( 0.000 0.000 1.101) 1.101 27.466 ( 0.000 0.000 0.803) 0.803 27.543 ( 0.000 0.000 0.152) 0.152 27.587 ( 0.000 -0.000 -1.245) 1.245 27.724 ( 0.000 0.000 -2.388) 2.388 27.747 ( -0.000 0.000 -3.221) 3.221 28.941 ( 0.000 0.000 -0.557) 0.557 28.984 ( 0.000 0.000 -0.850) 0.850 29.068 ( -0.000 -0.000 -4.944) 4.944 29.069 ( 0.000 0.000 -1.509) 1.509 29.397 ( 0.000 0.000 -7.411) 7.411 29.514 ( -0.000 -0.000 -2.348) 2.348 29.898 ( 0.000 0.000 2.513) 2.513 30.003 ( 0.000 0.000 8.086) 8.086 30.402 ( 0.000 -0.000 2.124) 2.124 30.422 ( 0.000 0.000 0.828) 0.828 32.700 ( 0.000 0.000 27.714) 27.714 32.882 ( 0.000 0.000 18.746) 18.746 35.825 ( 0.000 0.000 1.072) 1.072 35.943 ( 0.000 0.000 3.442) 3.442 36.086 ( 0.000 0.000 -2.649) 2.649 36.237 ( 0.000 0.000 -4.572) 4.572 36.618 ( 0.000 0.000 -10.366) 10.366 36.884 ( 0.000 0.000 -12.091) 12.091 ======================= Grid point 94 (21/40) ======================= q-point: ( 0.17 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 5.102 4.740 15.749) 17.220 1.014 ( 1.228 7.811 17.039) 18.785 1.540 ( 4.071 1.561 1.637) 4.657 1.711 ( 1.345 8.023 4.156) 9.135 1.818 ( 0.699 -4.446 0.474) 4.526 1.962 ( -4.758 -1.865 4.378) 6.730 2.167 ( 8.514 7.723 8.565) 14.335 2.174 ( -0.487 7.824 12.092) 14.411 2.305 ( 1.290 -4.142 8.067) 9.160 2.473 ( 1.078 1.584 4.536) 4.924 2.664 ( -0.661 2.630 16.145) 16.371 2.880 ( -2.524 -3.089 -6.273) 7.434 2.958 ( -1.222 -4.780 3.313) 5.943 3.107 ( 3.042 0.726 1.428) 3.438 3.155 ( -0.572 4.797 -6.874) 8.402 3.236 ( 2.486 3.765 -6.335) 7.777 3.431 ( -1.573 -5.845 1.403) 6.214 3.467 ( -3.920 -3.713 3.519) 6.445 3.594 ( 1.356 -2.216 -1.942) 3.244 3.653 ( -1.516 -1.816 5.635) 6.111 3.694 ( -4.410 0.230 -2.386) 5.019 3.817 ( 0.639 -2.909 -1.810) 3.485 3.978 ( -2.274 -5.306 2.294) 6.212 4.015 ( 0.671 -1.048 -2.639) 2.918 4.182 ( -1.048 0.348 -5.172) 5.289 4.233 ( -1.559 -0.439 -5.728) 5.953 4.280 ( 0.270 2.339 -3.789) 4.461 4.379 ( -2.098 -1.903 0.400) 2.861 4.414 ( 3.345 -0.139 -2.067) 3.935 4.533 ( 1.479 0.888 -1.015) 2.001 4.596 ( 4.045 -2.774 -4.524) 6.672 4.647 ( -7.027 3.876 -2.032) 8.278 4.841 ( -0.143 -4.433 -1.854) 4.807 4.922 ( -1.120 0.984 1.485) 2.104 5.032 ( 2.697 -4.354 2.061) 5.521 5.054 ( 0.824 1.264 -2.758) 3.144 5.132 ( -2.853 2.991 3.807) 5.619 5.442 ( 0.872 1.469 -0.236) 1.725 5.557 ( 3.053 5.788 4.676) 8.043 5.692 ( 2.237 -3.954 -3.203) 5.558 5.804 ( -1.391 4.285 -3.112) 5.476 6.239 ( -4.938 -9.106 -2.088) 10.568 12.724 ( -0.542 -0.887 2.176) 2.412 12.761 ( 0.384 0.502 1.945) 2.045 12.785 ( 0.050 0.202 1.714) 1.727 12.925 ( -0.411 -0.662 -0.154) 0.794 12.958 ( 0.515 0.756 -1.220) 1.525 13.009 ( 0.063 0.273 -2.769) 2.783 13.062 ( -0.035 0.072 -0.547) 0.553 13.079 ( -0.128 -0.870 -0.291) 0.926 13.093 ( -0.271 -0.006 -0.578) 0.638 13.118 ( 0.231 0.320 -0.511) 0.646 13.122 ( 0.220 0.439 -0.299) 0.575 13.157 ( -0.292 -0.512 -0.258) 0.644 17.306 ( -1.024 -1.852 -2.209) 3.059 17.322 ( -1.082 -1.436 -0.849) 1.989 17.369 ( 0.331 -0.165 -0.629) 0.730 17.389 ( -0.222 -0.042 -1.534) 1.551 17.626 ( -0.035 -0.102 -1.893) 1.896 17.657 ( 0.336 0.662 -0.436) 0.861 17.770 ( 0.208 0.003 -0.820) 0.846 17.790 ( 0.296 0.948 -0.424) 1.079 17.820 ( 0.815 1.825 0.324) 2.025 17.843 ( 0.624 0.737 0.535) 1.104 17.932 ( -0.528 0.147 1.018) 1.157 17.945 ( 0.832 0.661 2.355) 2.584 17.985 ( -0.592 -0.519 0.293) 0.840 18.001 ( 0.294 -1.152 0.601) 1.333 18.051 ( -0.903 -0.787 1.015) 1.570 18.106 ( 0.767 1.182 0.286) 1.438 18.160 ( 0.237 0.382 -1.090) 1.179 18.174 ( 0.212 0.493 -0.916) 1.062 27.439 ( -0.339 -0.697 1.446) 1.641 27.494 ( -0.735 -1.278 0.312) 1.507 27.536 ( -0.077 0.943 -0.039) 0.947 27.577 ( 1.690 1.405 -1.461) 2.639 27.626 ( 1.278 2.796 -0.819) 3.182 27.831 ( -1.611 -2.807 -3.737) 4.944 28.928 ( 0.358 0.751 -1.352) 1.588 29.002 ( -0.318 0.107 0.262) 0.426 29.013 ( 0.600 0.773 -1.894) 2.132 29.153 ( -0.645 -0.124 -4.942) 4.985 29.201 ( 3.243 3.408 -4.993) 6.860 29.752 ( -4.684 -7.440 -11.359) 14.364 29.870 ( -3.125 -3.187 10.953) 11.828 30.037 ( 2.046 0.783 5.594) 6.007 30.300 ( -1.321 -2.656 2.968) 4.196 30.466 ( 3.018 6.241 -0.115) 6.933 32.808 ( 0.352 -0.138 18.997) 19.001 32.979 ( -8.858 -14.692 26.946) 31.944 35.865 ( 0.949 -1.294 0.633) 1.725 35.907 ( -1.534 1.698 1.762) 2.888 36.043 ( -0.508 -2.523 -1.065) 2.785 36.298 ( 1.871 3.508 -2.843) 4.888 36.458 ( 4.317 7.431 -13.172) 15.727 36.934 ( -1.324 -2.290 -10.786) 11.106 ======================= Grid point 95 (22/40) ======================= q-point: ( 0.33 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -1.290 7.114 15.157) 16.793 1.219 ( 11.933 9.789 3.952) 15.933 1.542 ( -7.587 -5.141 3.167) 9.696 1.724 ( -6.760 4.611 7.055) 10.804 1.814 ( 8.327 -5.407 -6.557) 11.899 1.929 ( 1.218 2.331 9.075) 9.448 2.066 ( -1.881 -7.931 2.038) 8.402 2.333 ( 1.195 3.522 -0.351) 3.735 2.453 ( 2.157 3.181 3.741) 5.363 2.526 ( 3.451 6.566 15.841) 17.491 2.671 ( 0.848 1.262 19.365) 19.425 2.782 ( -4.022 -4.027 2.853) 6.366 2.906 ( 1.843 -6.219 4.438) 7.860 3.140 ( 0.225 -2.838 4.134) 5.020 3.194 ( -1.067 6.921 -4.809) 8.495 3.291 ( -0.181 1.795 -5.375) 5.669 3.382 ( 0.612 -3.967 -0.937) 4.122 3.420 ( 0.734 3.386 3.818) 5.156 3.539 ( -5.403 -0.333 -1.175) 5.539 3.631 ( -2.410 1.168 9.397) 9.771 3.652 ( 4.375 -2.276 -4.003) 6.351 3.742 ( -2.189 -5.712 -2.646) 6.665 3.930 ( -2.389 2.062 -4.666) 5.633 4.075 ( 5.149 0.361 -5.799) 7.763 4.139 ( -3.312 -1.678 -3.506) 5.107 4.210 ( 0.625 -0.086 -2.669) 2.743 4.286 ( 0.671 -2.157 -1.101) 2.513 4.314 ( -1.243 -3.235 0.666) 3.529 4.464 ( -2.203 1.790 -1.822) 3.373 4.557 ( -0.238 1.701 -0.492) 1.786 4.584 ( -0.728 4.782 -4.464) 6.582 4.638 ( 1.611 -0.823 -4.811) 5.140 4.804 ( 0.905 -4.561 -3.098) 5.588 4.931 ( -1.334 0.414 -1.857) 2.323 5.000 ( -0.346 -1.171 3.152) 3.381 5.081 ( 2.253 -1.913 1.713) 3.416 5.144 ( -0.540 3.743 -2.908) 4.771 5.469 ( -0.017 1.844 1.926) 2.666 5.586 ( 0.202 -2.240 3.708) 4.337 5.780 ( -1.281 1.138 0.179) 1.723 5.810 ( 5.500 3.617 0.603) 6.611 6.067 ( -4.975 -5.464 -6.264) 9.688 12.710 ( -0.013 -0.750 2.345) 2.462 12.767 ( -0.488 0.992 1.976) 2.264 12.792 ( 0.507 -0.102 1.806) 1.878 12.913 ( -0.114 -0.472 0.188) 0.521 12.977 ( 0.352 0.989 -1.052) 1.486 13.006 ( -0.244 -0.206 -2.155) 2.178 13.056 ( 0.023 -0.858 -1.173) 1.453 13.073 ( -0.397 0.435 -0.494) 0.768 13.094 ( 0.416 -0.330 -0.504) 0.732 13.123 ( -0.034 0.400 -0.825) 0.917 13.132 ( 0.399 0.255 -0.658) 0.810 13.144 ( -0.476 -0.437 -0.329) 0.725 17.279 ( -0.346 -0.832 -2.814) 2.955 17.297 ( -0.551 -0.237 -0.991) 1.158 17.373 ( 0.017 -0.019 -0.739) 0.740 17.383 ( 0.016 -0.264 -1.691) 1.711 17.625 ( -0.498 0.819 -2.349) 2.537 17.667 ( 0.762 -0.733 -1.331) 1.700 17.776 ( 0.142 0.327 -1.042) 1.101 17.798 ( 0.087 0.072 -0.738) 0.747 17.849 ( 0.181 1.570 0.468) 1.648 17.861 ( 0.220 1.078 1.578) 1.924 17.921 ( 0.128 -0.584 1.340) 1.467 17.954 ( 0.424 -0.997 2.771) 2.976 17.968 ( -0.595 -0.014 0.527) 0.795 17.990 ( -0.662 -0.410 1.436) 1.634 18.042 ( 0.546 -0.820 1.209) 1.560 18.130 ( 0.075 1.696 0.225) 1.712 18.165 ( -0.075 -0.206 -0.934) 0.960 18.177 ( 0.319 -0.267 -1.495) 1.552 27.437 ( 0.392 0.039 1.217) 1.280 27.466 ( -0.677 -1.158 0.675) 1.502 27.546 ( 0.083 0.775 0.256) 0.820 27.608 ( -0.454 1.973 -1.657) 2.616 27.686 ( 3.069 1.313 -2.017) 3.900 27.766 ( -2.302 -2.742 -3.267) 4.847 28.942 ( 0.123 0.194 -0.303) 0.380 28.992 ( -0.089 1.719 -0.547) 1.807 29.052 ( 1.388 0.056 -3.756) 4.005 29.112 ( -2.916 1.108 -2.488) 3.990 29.338 ( 6.693 2.344 -7.500) 10.322 29.554 ( -7.017 -5.872 -7.129) 11.599 29.830 ( 1.601 -3.811 9.889) 10.718 30.065 ( -1.498 3.269 4.976) 6.139 30.259 ( 2.302 -6.392 3.915) 7.842 30.558 ( -1.025 7.280 -1.156) 7.442 32.751 ( -5.349 -0.724 25.766) 26.325 32.833 ( 2.494 -3.983 20.582) 21.112 35.854 ( -1.986 1.391 0.597) 2.497 35.920 ( 2.128 -0.079 2.528) 3.306 36.008 ( 1.036 -5.203 -0.170) 5.308 36.351 ( -2.813 7.817 -5.707) 10.079 36.569 ( 3.899 -0.784 -10.420) 11.153 36.888 ( -1.066 -1.440 -11.957) 12.091 ======================= Grid point 96 (23/40) ======================= q-point: (-0.50 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -6.789 4.095 13.374) 15.547 1.258 ( -13.420 -6.120 7.982) 16.771 1.555 ( 12.810 7.226 0.169) 14.708 1.617 ( -5.901 1.019 1.868) 6.273 1.870 ( -2.246 -2.518 3.954) 5.198 1.960 ( 1.261 -1.973 5.728) 6.188 2.086 ( 11.951 -4.636 0.710) 12.838 2.297 ( -7.353 3.420 -3.244) 8.734 2.396 ( -7.618 0.689 11.991) 14.222 2.583 ( -5.977 -1.849 10.388) 12.126 2.682 ( 0.558 0.398 22.527) 22.537 2.787 ( 6.217 2.112 -0.508) 6.586 2.898 ( 3.983 -5.876 4.292) 8.295 3.100 ( -1.606 1.792 2.927) 3.789 3.258 ( -3.261 -1.375 -4.425) 5.667 3.277 ( 0.878 4.896 -1.515) 5.199 3.333 ( -0.398 -1.434 -3.181) 3.512 3.462 ( -1.533 -2.041 4.366) 5.057 3.535 ( 3.038 5.376 -1.373) 6.326 3.622 ( 0.086 2.551 7.956) 8.356 3.661 ( 2.301 -4.969 -5.071) 7.463 3.744 ( 4.959 -0.804 -0.329) 5.034 3.920 ( -1.564 3.592 -6.218) 7.349 4.047 ( -3.041 -2.512 -3.454) 5.243 4.175 ( 4.534 -0.222 -4.215) 6.194 4.219 ( -0.597 -0.723 -2.186) 2.379 4.277 ( 2.163 -1.446 -1.305) 2.910 4.315 ( 3.523 -0.768 0.620) 3.658 4.426 ( -3.703 3.708 -3.396) 6.244 4.573 ( -0.568 1.579 -1.610) 2.326 4.598 ( -4.484 -0.045 -3.426) 5.643 4.662 ( 3.131 1.166 -3.336) 4.722 4.781 ( 2.129 -4.239 -3.542) 5.920 4.934 ( 1.930 2.394 -0.804) 3.179 4.972 ( -2.313 -0.775 1.391) 2.808 5.090 ( 0.421 -2.058 0.874) 2.275 5.164 ( -0.550 1.076 -1.460) 1.895 5.470 ( -1.650 1.013 2.171) 2.909 5.592 ( 3.433 -1.975 2.080) 4.474 5.700 ( -6.843 1.898 2.874) 7.661 5.896 ( -1.867 -3.616 -0.197) 4.075 6.048 ( 7.638 2.824 -6.727) 10.563 12.710 ( 0.676 -0.374 2.356) 2.479 12.767 ( -0.674 0.910 1.926) 2.234 12.793 ( -0.124 -0.473 1.847) 1.910 12.914 ( 0.482 -0.143 0.197) 0.540 12.975 ( -1.058 0.224 -1.111) 1.550 13.009 ( 0.357 0.062 -2.185) 2.214 13.056 ( 0.777 -0.463 -1.045) 1.382 13.071 ( -0.388 0.571 -0.408) 0.802 13.096 ( 0.216 -0.522 -0.676) 0.881 13.123 ( -0.365 0.244 -0.971) 1.066 13.132 ( -0.392 -0.205 -0.440) 0.623 13.144 ( 0.599 0.186 -0.365) 0.726 17.279 ( 0.877 -0.107 -2.879) 3.012 17.298 ( 0.611 0.321 -1.004) 1.218 17.369 ( -0.242 0.029 -0.555) 0.606 17.386 ( 0.342 -0.164 -1.781) 1.821 17.625 ( -0.463 0.831 -2.435) 2.614 17.667 ( 0.277 -1.025 -1.263) 1.650 17.775 ( -0.439 0.068 -0.990) 1.085 17.800 ( -0.007 -0.060 -0.878) 0.880 17.854 ( -1.102 0.471 0.374) 1.256 17.856 ( -1.274 0.458 1.646) 2.131 17.936 ( 0.405 -0.068 1.551) 1.605 17.941 ( 1.043 -1.296 1.925) 2.544 17.975 ( -0.208 0.862 1.421) 1.675 17.979 ( 0.470 0.165 1.324) 1.415 18.045 ( 0.665 -0.898 1.135) 1.593 18.130 ( -1.525 0.813 0.352) 1.764 18.164 ( 0.164 -0.081 -1.261) 1.274 18.178 ( 0.160 -0.396 -1.255) 1.326 27.436 ( -0.262 -0.274 1.211) 1.269 27.467 ( 1.368 -0.041 0.692) 1.533 27.549 ( -0.410 0.202 0.218) 0.506 27.603 ( -1.918 1.445 -1.614) 2.893 27.689 ( -2.578 -1.999 -2.019) 3.836 27.765 ( 3.573 0.670 -3.282) 4.898 28.940 ( -0.298 0.067 -0.238) 0.387 29.008 ( -0.930 0.848 -0.665) 1.423 29.035 ( -0.946 -0.783 -2.246) 2.560 29.122 ( 0.676 2.811 -4.871) 5.664 29.315 ( -5.663 -3.909 -5.477) 8.795 29.575 ( 8.704 2.312 -8.671) 12.502 29.833 ( 3.021 -3.669 9.711) 10.812 30.054 ( -3.029 3.270 6.027) 7.496 30.259 ( 4.193 -4.942 3.532) 7.381 30.563 ( -5.366 4.298 -1.251) 6.988 32.741 ( 2.536 3.728 25.859) 26.249 32.843 ( 2.915 -3.587 20.541) 21.054 35.845 ( -0.743 1.937 0.846) 2.240 35.945 ( -0.531 -0.996 3.333) 3.519 35.992 ( 3.976 -3.857 -1.308) 5.692 36.351 ( -5.279 6.299 -5.584) 9.937 36.569 ( -1.279 -3.771 -10.460) 11.193 36.888 ( 1.782 0.202 -11.956) 12.089 ======================= Grid point 101 (24/40) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -0.000 -0.000 16.550) 16.550 1.403 ( -3.229 -6.458 0.343) 7.228 1.403 ( 3.229 6.458 0.343) 7.228 1.809 ( 0.000 -0.000 -4.500) 4.500 1.826 ( -1.816 -3.632 2.590) 4.817 1.826 ( 1.816 3.632 2.590) 4.817 1.971 ( 0.000 0.000 11.777) 11.777 2.382 ( -0.000 -0.000 -2.089) 2.089 2.558 ( -2.590 -5.180 10.340) 11.851 2.558 ( 2.590 5.180 10.340) 11.851 2.701 ( -1.348 -2.697 10.988) 11.394 2.701 ( 1.348 2.697 10.988) 11.394 2.824 ( -0.000 -0.000 6.250) 6.250 3.114 ( -0.000 -0.000 6.869) 6.869 3.297 ( -0.000 -0.000 -6.127) 6.127 3.310 ( -0.785 -1.569 -2.450) 3.014 3.310 ( 0.785 1.569 -2.450) 3.014 3.532 ( 0.000 0.000 -4.289) 4.289 3.540 ( -1.984 -3.967 1.320) 4.628 3.540 ( 1.984 3.967 1.320) 4.628 3.667 ( -1.134 -2.268 4.139) 4.854 3.667 ( 1.134 2.268 4.139) 4.854 4.010 ( -2.121 -4.243 -9.549) 10.663 4.010 ( 2.121 4.243 -9.549) 10.663 4.139 ( -0.000 -0.000 0.191) 0.191 4.245 ( -0.194 -0.389 -0.178) 0.470 4.245 ( 0.194 0.389 -0.178) 0.470 4.247 ( 0.000 0.000 -0.898) 0.898 4.531 ( -1.877 -3.753 -1.113) 4.341 4.531 ( 1.877 3.753 -1.113) 4.341 4.627 ( -0.000 -0.000 -3.440) 3.440 4.701 ( -2.150 -4.300 -3.631) 6.025 4.701 ( 2.150 4.300 -3.631) 6.025 4.917 ( 0.000 -0.000 -5.128) 5.128 5.031 ( -1.340 -2.680 2.047) 3.629 5.031 ( 1.340 2.680 2.047) 3.629 5.188 ( -0.000 -0.000 -3.178) 3.178 5.521 ( -1.353 -2.706 2.061) 3.661 5.521 ( 1.353 2.706 2.061) 3.661 5.826 ( -1.771 -3.541 5.286) 6.605 5.826 ( 1.771 3.541 5.286) 6.605 6.004 ( -0.000 -0.000 -13.000) 13.000 12.702 ( -0.000 -0.000 2.428) 2.428 12.785 ( -0.284 -0.568 1.888) 1.992 12.785 ( 0.284 0.568 1.888) 1.992 12.908 ( -0.000 -0.000 0.247) 0.247 12.997 ( -0.385 -0.770 -1.345) 1.597 12.997 ( 0.385 0.770 -1.345) 1.597 13.043 ( -0.000 -0.000 -1.136) 1.136 13.085 ( -0.271 -0.543 -0.723) 0.944 13.085 ( 0.271 0.543 -0.723) 0.944 13.129 ( 0.000 -0.000 -1.799) 1.799 13.137 ( -0.126 -0.253 -0.155) 0.322 13.137 ( 0.126 0.253 -0.155) 0.322 17.270 ( -0.000 -0.000 -2.945) 2.945 17.295 ( -0.000 -0.000 -1.060) 1.060 17.376 ( -0.179 -0.358 -1.310) 1.370 17.376 ( 0.179 0.358 -1.310) 1.370 17.646 ( -0.511 -1.022 -1.996) 2.300 17.646 ( 0.511 1.022 -1.996) 2.300 17.789 ( -0.350 -0.700 -0.892) 1.187 17.789 ( 0.350 0.700 -0.892) 1.187 17.869 ( -0.000 -0.000 0.011) 0.011 17.881 ( -0.000 -0.000 2.179) 2.179 17.921 ( -0.313 -0.627 1.707) 1.846 17.921 ( 0.313 0.627 1.707) 1.846 17.979 ( -0.181 -0.363 1.640) 1.689 17.979 ( 0.181 0.363 1.640) 1.689 18.033 ( -0.000 -0.000 1.446) 1.446 18.158 ( -0.373 -0.747 -0.644) 1.055 18.158 ( 0.373 0.747 -0.644) 1.055 18.168 ( -0.000 0.000 -1.132) 1.132 27.445 ( -0.360 -0.720 0.965) 1.257 27.445 ( 0.360 0.720 0.965) 1.257 27.555 ( -0.000 -0.000 0.389) 0.389 27.640 ( 0.000 -0.000 -2.034) 2.034 27.714 ( -0.803 -1.606 -2.596) 3.156 27.714 ( 0.803 1.606 -2.596) 3.156 28.942 ( -0.000 -0.000 0.687) 0.687 29.037 ( -0.595 -1.190 -2.296) 2.653 29.037 ( 0.595 1.190 -2.296) 2.653 29.122 ( -0.000 -0.000 -2.888) 2.888 29.421 ( -2.998 -5.995 -8.907) 11.147 29.421 ( 2.998 5.995 -8.907) 11.147 29.790 ( -0.000 -0.000 13.590) 13.590 30.147 ( -2.141 -4.282 4.664) 6.684 30.147 ( 2.141 4.282 4.664) 6.684 30.639 ( -0.000 -0.000 -2.306) 2.306 32.767 ( -1.123 -2.247 22.930) 23.067 32.767 ( 1.123 2.247 22.930) 23.067 35.900 ( -1.439 -2.879 -0.148) 3.222 35.900 ( 1.439 2.879 -0.148) 3.222 35.940 ( -0.000 -0.000 4.071) 4.071 36.498 ( -2.605 -5.209 -7.993) 9.890 36.498 ( 2.605 5.209 -7.993) 9.890 36.871 ( -0.000 -0.000 -12.587) 12.587 ======================= Grid point 129 (25/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 -0.000 19.350) 19.350 1.374 ( 0.000 0.000 19.350) 19.350 1.500 ( 0.000 0.000 3.915) 3.915 1.500 ( 0.000 0.000 3.915) 3.915 1.976 ( 0.000 -0.000 6.247) 6.247 1.976 ( -0.000 0.000 6.247) 6.247 2.098 ( 0.000 0.000 2.769) 2.769 2.414 ( -0.000 0.000 25.157) 25.157 2.536 ( 0.000 0.000 -3.195) 3.195 2.536 ( 0.000 0.000 -3.195) 3.195 2.796 ( 0.000 0.000 -2.276) 2.276 2.845 ( -0.000 0.000 16.479) 16.479 2.974 ( 0.000 0.000 -4.108) 4.108 2.974 ( 0.000 -0.000 -4.108) 4.108 3.112 ( -0.000 0.000 5.379) 5.379 3.112 ( 0.000 -0.000 5.379) 5.379 3.603 ( 0.000 0.000 -6.488) 6.488 3.603 ( 0.000 0.000 -6.488) 6.488 3.639 ( 0.000 0.000 -2.232) 2.232 3.639 ( 0.000 0.000 -2.232) 2.232 3.695 ( 0.000 -0.000 -2.263) 2.263 3.879 ( -0.000 0.000 9.452) 9.452 3.959 ( 0.000 0.000 -9.969) 9.969 3.959 ( -0.000 -0.000 -9.969) 9.969 4.099 ( 0.000 0.000 -4.091) 4.091 4.099 ( -0.000 0.000 -4.091) 4.091 4.200 ( -0.000 0.000 -0.286) 0.286 4.314 ( -0.000 0.000 -11.235) 11.235 4.451 ( 0.000 -0.000 0.449) 0.449 4.520 ( -0.000 -0.000 -4.306) 4.306 4.521 ( 0.000 0.000 2.970) 2.970 4.521 ( 0.000 0.000 2.970) 2.970 4.875 ( 0.000 0.000 -6.173) 6.173 4.875 ( 0.000 0.000 -6.173) 6.173 5.194 ( -0.000 0.000 6.228) 6.228 5.263 ( -0.000 0.000 9.430) 9.430 5.263 ( -0.000 0.000 9.430) 9.430 5.319 ( 0.000 0.000 -3.515) 3.515 5.469 ( 0.000 0.000 7.983) 7.983 5.692 ( 0.000 0.000 -3.887) 3.887 5.692 ( -0.000 -0.000 -3.887) 3.887 6.283 ( -0.000 0.000 -13.234) 13.234 12.789 ( -0.000 0.000 2.329) 2.329 12.789 ( 0.000 0.000 2.329) 2.329 12.811 ( 0.000 0.000 1.250) 1.250 12.913 ( 0.000 0.000 -1.660) 1.660 12.913 ( 0.000 0.000 -1.660) 1.660 12.936 ( 0.000 0.000 -3.139) 3.139 13.090 ( -0.000 0.000 1.438) 1.438 13.096 ( 0.000 0.000 -0.348) 0.348 13.096 ( -0.000 0.000 -0.348) 0.348 13.096 ( 0.000 0.000 -0.348) 0.348 13.096 ( -0.000 0.000 -0.348) 0.348 13.163 ( -0.000 -0.000 -0.646) 0.646 17.365 ( 0.000 0.000 -0.346) 0.346 17.365 ( 0.000 0.000 -0.346) 0.346 17.369 ( -0.000 -0.000 -0.745) 0.745 17.369 ( 0.000 -0.000 -0.745) 0.745 17.646 ( -0.000 0.000 1.368) 1.368 17.681 ( 0.000 0.000 1.401) 1.401 17.761 ( 0.000 0.000 -0.183) 0.183 17.761 ( 0.000 0.000 -0.183) 0.183 17.766 ( 0.000 0.000 -0.407) 0.407 17.766 ( -0.000 0.000 -0.407) 0.407 17.880 ( -0.000 0.000 0.079) 0.079 17.937 ( 0.000 0.000 0.430) 0.430 18.001 ( -0.000 0.000 -0.291) 0.291 18.020 ( 0.000 0.000 -1.654) 1.654 18.107 ( -0.000 0.000 0.626) 0.626 18.107 ( 0.000 0.000 0.626) 0.626 18.133 ( -0.000 0.000 -0.334) 0.334 18.133 ( 0.000 0.000 -0.334) 0.334 27.511 ( -0.000 0.000 0.123) 0.123 27.511 ( -0.000 0.000 0.123) 0.123 27.527 ( 0.000 0.000 -0.288) 0.288 27.527 ( 0.000 -0.000 -0.288) 0.288 27.558 ( 0.000 0.000 3.350) 3.350 27.816 ( 0.000 0.000 -4.794) 4.794 28.907 ( 0.000 0.000 -0.191) 0.191 28.907 ( 0.000 0.000 -0.191) 0.191 29.054 ( -0.000 0.000 -4.859) 4.859 29.054 ( 0.000 0.000 -4.859) 4.859 29.081 ( 0.000 -0.000 3.717) 3.717 29.632 ( 0.000 0.000 -15.105) 15.105 30.156 ( 0.000 0.000 7.107) 7.107 30.156 ( -0.000 0.000 7.107) 7.107 30.348 ( -0.000 0.000 0.652) 0.652 30.348 ( -0.000 0.000 0.652) 0.652 33.147 ( -0.000 0.000 17.344) 17.344 33.696 ( -0.000 0.000 -1.803) 1.803 35.905 ( -0.000 0.000 1.009) 1.009 35.905 ( -0.000 0.000 1.009) 1.009 36.016 ( 0.000 -0.000 -2.507) 2.507 36.016 ( 0.000 -0.000 -2.507) 2.507 36.283 ( 0.000 0.000 3.424) 3.424 36.775 ( 0.000 -0.000 -11.749) 11.749 ======================= Grid point 130 (26/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -5.686 -0.144 17.507) 18.408 1.323 ( 0.073 -4.006 17.883) 18.326 1.577 ( 3.434 4.464 4.583) 7.261 1.622 ( 6.701 2.611 4.087) 8.272 1.925 ( -1.871 -1.567 5.726) 6.224 2.029 ( 3.856 1.553 4.225) 5.927 2.086 ( -1.066 0.386 2.895) 3.109 2.442 ( -2.153 -5.318 4.342) 7.195 2.485 ( -6.473 2.434 -1.763) 7.137 2.558 ( 6.375 1.329 6.419) 9.144 2.830 ( 4.233 2.563 9.810) 10.988 2.875 ( 1.360 0.590 11.675) 11.769 2.995 ( 2.457 2.288 -3.483) 4.837 3.027 ( 3.777 1.473 -3.952) 5.661 3.111 ( 0.399 -0.399 5.659) 5.687 3.122 ( 0.684 1.054 4.281) 4.461 3.533 ( -3.509 -2.202 -2.705) 4.947 3.547 ( -2.853 -2.698 -0.813) 4.010 3.568 ( -4.960 -0.087 -5.686) 7.546 3.631 ( -0.530 -2.952 -3.658) 4.731 3.764 ( 1.300 2.201 -2.245) 3.402 3.872 ( -0.476 -0.397 7.993) 8.017 3.950 ( -1.298 -0.377 -9.056) 9.156 3.977 ( 1.296 0.818 -10.310) 10.423 4.033 ( -2.805 -2.564 -3.597) 5.233 4.121 ( -0.298 -0.145 -0.963) 1.018 4.229 ( 2.469 1.405 -1.278) 3.115 4.347 ( 1.511 0.987 -6.703) 6.942 4.430 ( 0.728 0.746 0.045) 1.043 4.509 ( -1.154 -1.008 -3.728) 4.030 4.521 ( -0.672 0.351 1.240) 1.453 4.580 ( 2.564 0.922 -0.036) 2.725 4.833 ( -3.033 -1.735 -4.902) 6.020 4.873 ( 0.521 -0.010 -6.216) 6.238 5.107 ( -8.240 -3.667 4.754) 10.195 5.184 ( -0.722 -1.620 3.748) 4.146 5.245 ( -1.572 -0.605 9.110) 9.264 5.398 ( 3.512 2.087 1.111) 4.234 5.520 ( 4.119 2.475 5.369) 7.205 5.689 ( -0.022 -0.623 -4.847) 4.887 5.692 ( -0.313 0.339 -1.949) 2.003 6.244 ( -3.400 -1.957 -10.311) 11.032 12.783 ( -0.412 -0.297 2.441) 2.493 12.792 ( 0.127 0.171 2.285) 2.295 12.812 ( 0.222 0.089 1.412) 1.432 12.915 ( 0.109 0.045 -1.520) 1.524 12.920 ( 0.505 0.315 -1.515) 1.627 12.944 ( 0.624 0.357 -2.958) 3.045 13.071 ( -0.897 -0.514 0.477) 1.139 13.082 ( -0.700 -0.483 -0.193) 0.872 13.096 ( -0.002 0.211 -0.034) 0.214 13.101 ( 0.164 -0.027 -0.535) 0.560 13.110 ( 0.439 0.238 -0.136) 0.518 13.157 ( -0.471 -0.272 -0.691) 0.879 17.329 ( -2.710 -1.561 -0.434) 3.157 17.338 ( -1.914 -1.059 -0.432) 2.230 17.364 ( 0.091 -0.326 -0.456) 0.568 17.368 ( -0.196 0.216 -0.686) 0.745 17.635 ( -2.042 -1.118 1.173) 2.606 17.655 ( 0.600 0.290 1.006) 1.207 17.757 ( -0.630 -0.235 -1.058) 1.253 17.763 ( 0.270 0.031 -0.922) 0.961 17.790 ( 1.818 0.950 -0.040) 2.052 17.811 ( 2.228 1.368 -0.800) 2.734 17.930 ( 3.473 1.950 0.976) 4.101 17.942 ( 0.316 0.250 0.565) 0.694 17.997 ( -0.403 -0.290 -0.369) 0.618 18.010 ( -0.551 -0.236 -0.736) 0.949 18.095 ( -0.706 0.132 0.726) 1.021 18.098 ( -0.376 -0.844 0.806) 1.227 18.143 ( 0.274 0.669 -0.671) 0.986 18.145 ( 0.789 0.007 -0.692) 1.050 27.488 ( -1.157 -0.665 1.459) 1.977 27.516 ( -0.499 0.449 0.073) 0.675 27.521 ( 0.588 -0.687 0.074) 0.907 27.539 ( 0.702 0.720 -0.452) 1.102 27.589 ( 1.880 1.056 1.429) 2.587 27.794 ( -1.654 -0.955 -4.377) 4.776 28.909 ( 0.213 0.092 0.019) 0.233 28.937 ( 2.206 1.301 -0.627) 2.636 29.039 ( -0.968 -1.975 -2.747) 3.519 29.052 ( -1.074 1.211 -3.462) 3.822 29.098 ( 2.253 0.902 0.109) 2.430 29.591 ( -3.471 -2.023 -14.271) 14.826 30.117 ( -2.517 -1.468 8.324) 8.820 30.157 ( 0.043 0.017 7.213) 7.214 30.362 ( 0.719 1.428 0.109) 1.602 30.373 ( 1.953 0.144 -0.247) 1.974 33.149 ( 0.188 0.115 16.927) 16.929 33.542 ( -10.763 -6.219 5.721) 13.684 35.891 ( -1.218 -0.317 1.259) 1.780 35.928 ( 2.194 0.562 1.615) 2.782 36.019 ( -0.037 0.481 -2.767) 2.809 36.118 ( 6.751 3.690 -6.120) 9.831 36.275 ( -0.394 -0.203 2.489) 2.528 36.753 ( -1.781 -1.028 -11.827) 12.005 ======================= Grid point 131 (27/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -3.320 0.905 12.794) 13.249 1.338 ( 6.069 -2.661 14.433) 15.881 1.681 ( -4.564 1.845 2.243) 5.409 1.690 ( 3.040 5.525 0.641) 6.339 1.907 ( 1.131 -4.757 5.885) 7.651 2.038 ( 3.135 -1.512 3.860) 5.198 2.148 ( 0.571 4.473 2.898) 5.361 2.349 ( -3.575 -2.496 -1.895) 4.755 2.364 ( -4.085 -1.856 1.505) 4.732 2.672 ( 3.820 1.594 -2.466) 4.818 2.886 ( 0.684 0.049 6.225) 6.263 2.994 ( 7.024 3.988 19.021) 20.665 3.084 ( 2.022 2.029 0.278) 2.878 3.097 ( 2.248 1.974 8.062) 8.599 3.132 ( 2.621 0.732 0.802) 2.837 3.183 ( 4.166 2.472 -0.214) 4.848 3.443 ( -4.342 -2.239 3.160) 5.818 3.469 ( -3.046 -2.027 -3.267) 4.905 3.506 ( -0.808 -0.378 -2.804) 2.943 3.589 ( -0.086 -2.306 -4.089) 4.695 3.760 ( -3.195 1.564 3.483) 4.979 3.807 ( -5.922 -2.416 -3.098) 7.107 3.898 ( -2.045 -1.346 2.980) 3.857 3.998 ( 0.324 -0.002 -2.416) 2.438 4.009 ( 3.170 -2.912 -9.700) 10.612 4.112 ( -0.445 1.500 -4.231) 4.511 4.294 ( 1.756 1.183 -0.616) 2.205 4.364 ( -0.167 0.554 -0.663) 0.880 4.426 ( -5.483 -1.732 -2.844) 6.415 4.490 ( 1.747 3.103 -4.136) 5.458 4.504 ( 0.429 -1.489 2.740) 3.148 4.596 ( -0.009 -2.151 -2.206) 3.081 4.773 ( -2.019 -0.166 -4.660) 5.081 4.875 ( 0.088 -2.738 -6.528) 7.079 5.001 ( -1.340 2.512 1.220) 3.098 5.153 ( -0.780 -1.508 0.236) 1.715 5.202 ( -1.839 -1.259 9.114) 9.382 5.475 ( 2.662 1.748 2.314) 3.936 5.621 ( 2.226 1.019 -1.102) 2.685 5.676 ( -1.404 1.063 -0.977) 2.014 5.724 ( 5.385 1.361 -2.769) 6.206 6.119 ( -6.960 -3.926 -5.139) 9.501 12.773 ( -0.306 -0.289 2.720) 2.752 12.794 ( -0.084 0.188 2.264) 2.273 12.822 ( 0.592 0.210 1.503) 1.629 12.916 ( -0.033 -0.056 -1.005) 1.007 12.936 ( 0.803 0.547 -1.354) 1.666 12.958 ( 0.448 0.219 -2.502) 2.551 13.053 ( -0.622 -0.350 -0.255) 0.758 13.064 ( -0.619 -0.462 -0.032) 0.773 13.099 ( -0.001 0.365 -0.150) 0.395 13.102 ( 0.036 -0.045 -0.738) 0.740 13.115 ( 0.110 -0.156 -0.566) 0.597 13.144 ( -0.547 -0.300 -0.620) 0.879 17.270 ( -1.929 -1.053 -0.557) 2.267 17.293 ( -1.533 -0.968 -0.737) 1.957 17.362 ( 0.066 -0.262 -0.670) 0.723 17.367 ( -0.176 0.221 -0.439) 0.522 17.600 ( -0.955 -0.470 0.528) 1.188 17.668 ( 0.385 0.145 0.508) 0.654 17.745 ( -0.313 -0.163 -2.141) 2.170 17.771 ( 0.278 0.190 -1.581) 1.616 17.833 ( 1.682 0.629 0.325) 1.825 17.853 ( 1.203 0.905 0.053) 1.507 17.945 ( 0.244 -0.242 0.363) 0.500 17.975 ( -0.990 -0.226 -0.243) 1.044 18.005 ( 1.739 0.471 1.882) 2.606 18.007 ( 0.102 0.901 1.020) 1.365 18.078 ( -0.766 -0.234 0.782) 1.120 18.103 ( 1.207 0.136 -0.013) 1.215 18.148 ( -0.230 0.395 -0.965) 1.068 18.154 ( 0.217 -0.243 -1.051) 1.101 27.469 ( -0.381 -0.145 1.738) 1.786 27.498 ( -0.866 -0.555 0.460) 1.126 27.538 ( 0.922 0.160 0.348) 0.998 27.560 ( 0.616 0.787 -0.582) 1.157 27.635 ( 2.067 1.108 -0.437) 2.386 27.745 ( -2.360 -1.356 -3.445) 4.391 28.918 ( 0.634 0.332 0.060) 0.718 28.989 ( 1.266 -0.321 -1.802) 2.225 28.994 ( -0.735 -0.662 -0.329) 1.042 29.046 ( -1.006 1.225 -2.068) 2.605 29.176 ( 4.388 2.236 -3.967) 6.324 29.477 ( -5.549 -3.454 -11.713) 13.413 30.064 ( -1.645 -0.997 9.517) 9.709 30.157 ( -0.053 -0.026 7.467) 7.467 30.394 ( -1.586 5.356 -1.016) 5.677 30.404 ( 3.750 -4.012 -1.018) 5.586 33.154 ( 0.030 0.157 16.579) 16.580 33.300 ( -7.908 -4.689 14.193) 16.911 35.865 ( -1.146 -0.236 1.688) 2.054 35.982 ( 3.345 -1.100 2.270) 4.190 36.028 ( -0.418 2.904 -2.205) 3.670 36.194 ( -0.758 -1.137 -1.728) 2.203 36.337 ( 5.574 3.382 -7.294) 9.782 36.695 ( -2.934 -1.698 -12.100) 12.566 ======================= Grid point 132 (28/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 0.000 0.000 9.102) 9.102 1.447 ( 0.000 0.000 7.082) 7.082 1.560 ( -0.000 0.000 7.269) 7.269 1.774 ( 0.000 0.000 -8.420) 8.420 1.863 ( 0.000 -0.000 12.812) 12.812 2.103 ( 0.000 -0.000 5.703) 5.703 2.199 ( -0.000 0.000 -1.347) 1.347 2.221 ( 0.000 -0.000 2.449) 2.449 2.353 ( 0.000 0.000 -0.441) 0.441 2.720 ( 0.000 0.000 -4.397) 4.397 2.896 ( 0.000 0.000 3.560) 3.560 3.064 ( 0.000 -0.000 12.913) 12.913 3.104 ( 0.000 0.000 8.155) 8.155 3.175 ( 0.000 0.000 -0.175) 0.175 3.180 ( 0.000 0.000 12.204) 12.204 3.231 ( 0.000 0.000 3.081) 3.081 3.377 ( 0.000 -0.000 1.826) 1.826 3.424 ( 0.000 0.000 -2.563) 2.563 3.526 ( -0.000 0.000 -1.565) 1.565 3.559 ( 0.000 0.000 -10.168) 10.168 3.726 ( 0.000 0.000 10.426) 10.426 3.731 ( 0.000 -0.000 -2.520) 2.520 3.851 ( 0.000 0.000 3.074) 3.074 4.015 ( 0.000 0.000 -6.577) 6.577 4.045 ( -0.000 0.000 -4.598) 4.598 4.097 ( 0.000 0.000 -7.396) 7.396 4.321 ( 0.000 0.000 0.637) 0.637 4.335 ( 0.000 0.000 -0.063) 0.063 4.374 ( 0.000 0.000 0.702) 0.702 4.495 ( 0.000 0.000 -4.824) 4.824 4.555 ( 0.000 0.000 1.343) 1.343 4.558 ( 0.000 0.000 -2.584) 2.584 4.747 ( 0.000 0.000 -5.937) 5.937 4.862 ( 0.000 -0.000 -5.917) 5.917 5.023 ( 0.000 0.000 -1.617) 1.617 5.136 ( 0.000 0.000 -0.497) 0.497 5.173 ( 0.000 -0.000 9.431) 9.431 5.512 ( 0.000 -0.000 3.393) 3.393 5.630 ( 0.000 0.000 -5.312) 5.312 5.668 ( 0.000 0.000 0.064) 0.064 5.856 ( 0.000 0.000 -4.727) 4.727 5.973 ( -0.000 -0.000 -0.127) 0.127 12.768 ( 0.000 0.000 2.881) 2.881 12.794 ( 0.000 0.000 2.304) 2.304 12.830 ( 0.000 0.000 1.422) 1.422 12.915 ( 0.000 0.000 -0.700) 0.700 12.953 ( -0.000 -0.000 -1.180) 1.180 12.960 ( 0.000 0.000 -2.241) 2.241 13.044 ( 0.000 0.000 -0.647) 0.647 13.056 ( 0.000 0.000 -0.091) 0.091 13.101 ( 0.000 0.000 -0.148) 0.148 13.103 ( 0.000 -0.000 -0.914) 0.914 13.113 ( 0.000 0.000 -0.982) 0.982 13.137 ( 0.000 0.000 -0.375) 0.375 17.247 ( 0.000 0.000 -0.760) 0.760 17.273 ( 0.000 0.000 -0.905) 0.905 17.361 ( 0.000 0.000 -0.778) 0.778 17.367 ( 0.000 0.000 -0.301) 0.301 17.590 ( 0.000 0.000 0.241) 0.241 17.671 ( 0.000 0.000 0.240) 0.240 17.742 ( 0.000 0.000 -2.503) 2.503 17.774 ( 0.000 0.000 -1.742) 1.742 17.852 ( 0.000 0.000 0.300) 0.300 17.869 ( 0.000 0.000 0.540) 0.540 17.953 ( -0.000 0.000 0.266) 0.266 17.955 ( 0.000 -0.000 -0.157) 0.157 18.015 ( 0.000 0.000 2.393) 2.393 18.018 ( -0.000 -0.000 2.162) 2.162 18.072 ( 0.000 -0.000 0.675) 0.675 18.121 ( -0.000 0.000 -0.619) 0.619 18.147 ( 0.000 -0.000 -1.126) 1.126 18.151 ( 0.000 0.000 -1.188) 1.188 27.468 ( 0.000 0.000 1.463) 1.463 27.484 ( 0.000 0.000 0.946) 0.946 27.549 ( 0.000 0.000 0.439) 0.439 27.570 ( 0.000 0.000 -0.563) 0.563 27.682 ( 0.000 0.000 -1.923) 1.923 27.694 ( 0.000 0.000 -2.367) 2.367 28.932 ( 0.000 0.000 -0.035) 0.035 28.963 ( 0.000 0.000 -1.219) 1.219 29.015 ( 0.000 0.000 -0.817) 0.817 29.042 ( 0.000 0.000 -1.390) 1.390 29.261 ( 0.000 0.000 -6.415) 6.415 29.373 ( 0.000 0.000 -9.339) 9.339 30.044 ( 0.000 0.000 9.778) 9.778 30.156 ( 0.000 0.000 7.622) 7.622 30.406 ( 0.000 -0.000 -1.549) 1.549 30.420 ( 0.000 0.000 -1.190) 1.190 33.151 ( 0.000 0.000 18.664) 18.664 33.206 ( 0.000 -0.000 14.377) 14.377 35.852 ( 0.000 0.000 1.885) 1.885 36.002 ( 0.000 0.000 -0.257) 0.257 36.056 ( 0.000 0.000 2.530) 2.530 36.164 ( 0.000 0.000 -2.711) 2.711 36.424 ( 0.000 0.000 -9.251) 9.251 36.645 ( 0.000 0.000 -12.523) 12.523 ======================= Grid point 137 (29/40) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 2.114 -2.576 15.608) 15.960 1.335 ( -4.668 4.188 14.118) 15.448 1.585 ( 4.492 0.190 3.378) 5.624 1.741 ( 2.470 -0.282 -0.139) 2.490 1.909 ( -2.217 3.179 7.942) 8.837 2.033 ( -2.377 0.269 3.266) 4.048 2.156 ( 7.237 4.760 1.528) 8.796 2.294 ( -6.970 -8.238 0.496) 10.803 2.482 ( 1.302 -1.390 1.659) 2.526 2.614 ( 0.004 2.698 -2.020) 3.371 2.910 ( 0.393 4.353 9.967) 10.883 2.934 ( 4.119 3.446 15.288) 16.204 3.034 ( 2.940 4.080 -0.112) 5.031 3.097 ( 0.602 -0.490 8.767) 8.801 3.125 ( 0.950 6.130 -3.502) 7.123 3.155 ( 2.335 1.469 1.819) 3.304 3.470 ( -2.593 -5.406 1.014) 6.080 3.481 ( -2.001 -2.267 -1.341) 3.308 3.523 ( -0.098 -2.560 -5.616) 6.172 3.577 ( -3.679 -1.281 -2.294) 4.521 3.796 ( 2.190 -0.589 0.143) 2.273 3.854 ( 0.322 -4.371 4.497) 6.280 3.897 ( -2.468 -1.800 -1.897) 3.596 3.991 ( -0.929 2.865 -12.157) 12.525 4.018 ( -2.245 -1.292 -2.334) 3.487 4.102 ( 0.775 -0.007 -2.023) 2.167 4.270 ( 0.817 1.403 -1.173) 2.003 4.363 ( 1.147 0.645 -2.375) 2.715 4.428 ( -1.886 -4.314 -1.130) 4.842 4.479 ( 1.661 1.040 -4.062) 4.510 4.544 ( 2.033 1.124 0.655) 2.414 4.597 ( -2.756 0.860 -1.451) 3.231 4.781 ( -1.380 -3.583 -4.331) 5.788 4.875 ( -1.374 1.443 -6.364) 6.669 5.033 ( 1.602 -4.890 2.041) 5.536 5.108 ( -3.376 -1.316 3.750) 5.215 5.240 ( -0.965 -1.420 6.298) 6.528 5.456 ( 2.018 3.160 2.201) 4.348 5.612 ( 3.405 5.520 1.447) 6.646 5.668 ( -0.084 -1.722 1.208) 2.105 5.705 ( -0.126 1.865 -6.356) 6.625 6.162 ( -3.454 -6.078 -6.499) 9.545 12.771 ( -0.425 -0.614 2.694) 2.796 12.801 ( 0.482 0.365 2.173) 2.255 12.816 ( 0.059 0.462 1.564) 1.631 12.915 ( -0.091 -0.103 -1.166) 1.174 12.932 ( 0.532 0.813 -1.391) 1.697 12.956 ( 0.375 0.690 -2.648) 2.762 13.054 ( -0.540 -0.914 -0.156) 1.073 13.076 ( -0.393 -0.330 -0.011) 0.513 13.089 ( 0.107 -0.351 -0.044) 0.369 13.105 ( 0.036 -0.016 -0.740) 0.741 13.115 ( 0.024 0.297 -0.372) 0.477 13.148 ( -0.322 -0.570 -0.684) 0.947 17.282 ( -1.344 -2.418 -0.443) 2.801 17.307 ( -1.070 -1.735 -0.753) 2.173 17.359 ( -0.223 -0.050 -0.351) 0.419 17.368 ( 0.065 -0.250 -0.738) 0.782 17.614 ( -0.358 -0.808 0.645) 1.094 17.659 ( -0.077 0.044 0.699) 0.704 17.746 ( -0.162 -0.335 -1.762) 1.801 17.769 ( 0.146 0.250 -1.713) 1.737 17.826 ( 0.994 2.234 0.327) 2.467 17.846 ( 1.149 1.671 -0.141) 2.033 17.942 ( -0.304 -0.055 0.418) 0.520 17.977 ( 0.727 0.479 0.507) 1.007 17.991 ( 0.019 0.448 0.750) 0.874 18.012 ( 0.721 0.721 0.390) 1.092 18.072 ( -0.455 -0.912 1.230) 1.597 18.107 ( 0.006 0.754 0.007) 0.754 18.143 ( 0.301 -0.076 -0.727) 0.790 18.156 ( 0.028 0.320 -1.082) 1.128 27.471 ( -0.379 -0.748 1.747) 1.938 27.501 ( -0.562 -0.957 0.352) 1.165 27.537 ( 0.239 1.139 0.174) 1.176 27.558 ( 1.137 1.167 -0.626) 1.746 27.619 ( 0.864 1.656 0.209) 1.879 27.760 ( -1.315 -2.282 -3.727) 4.564 28.918 ( 0.387 0.761 0.162) 0.869 28.973 ( 0.945 1.784 -1.168) 2.332 29.011 ( -1.599 -0.471 -0.290) 1.692 29.061 ( 2.046 -0.737 -4.343) 4.857 29.130 ( 0.683 2.729 -1.935) 3.414 29.510 ( -3.374 -5.555 -12.674) 14.243 30.077 ( -1.166 -1.935 10.240) 10.486 30.161 ( 0.235 0.429 6.402) 6.421 30.336 ( -0.583 -1.974 0.739) 2.187 30.446 ( 2.105 4.435 -2.189) 5.375 33.153 ( 0.186 0.182 16.368) 16.370 33.354 ( -5.794 -9.917 12.850) 17.235 35.882 ( 0.314 -0.893 1.267) 1.582 35.942 ( -1.136 1.480 1.505) 2.396 36.026 ( 1.465 -0.056 -0.550) 1.566 36.244 ( 2.575 7.233 -9.051) 11.869 36.267 ( 1.059 -0.358 0.185) 1.133 36.713 ( -1.628 -2.816 -12.009) 12.441 ======================= Grid point 138 (30/40) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -5.620 4.743 8.767) 11.443 1.335 ( 7.982 2.539 7.392) 11.171 1.647 ( -4.959 -9.250 2.707) 10.839 1.702 ( 3.893 1.507 -1.943) 4.604 1.895 ( -1.237 2.614 10.410) 10.804 2.075 ( 1.995 1.322 4.809) 5.371 2.118 ( -1.563 -5.111 3.411) 6.340 2.331 ( 5.162 4.913 1.205) 7.228 2.412 ( -9.009 3.319 -1.847) 9.777 2.654 ( 4.134 -3.686 -3.177) 6.385 2.934 ( -1.456 3.019 2.824) 4.383 3.021 ( 2.691 0.599 11.316) 11.647 3.085 ( 1.711 -0.113 11.029) 11.161 3.161 ( 1.742 -0.276 9.981) 10.135 3.197 ( 0.933 3.473 -1.483) 3.890 3.221 ( 2.845 3.639 4.106) 6.180 3.369 ( -2.343 -4.553 0.168) 5.123 3.436 ( -1.513 -0.082 -1.297) 1.995 3.484 ( 1.352 -1.344 -5.999) 6.294 3.551 ( -0.458 -2.881 -4.346) 5.235 3.745 ( -2.951 0.585 4.499) 5.412 3.834 ( -3.715 0.753 8.993) 9.760 3.868 ( -0.992 -0.330 -3.130) 3.300 3.926 ( 1.716 -3.625 -6.164) 7.353 4.035 ( 0.617 2.388 -6.975) 7.398 4.146 ( 0.619 2.113 -4.384) 4.905 4.282 ( 1.587 -2.040 0.104) 2.587 4.331 ( -1.617 -4.372 0.123) 4.663 4.415 ( -1.206 1.757 -3.959) 4.495 4.486 ( -0.161 1.421 -4.117) 4.359 4.565 ( -0.323 1.913 0.653) 2.047 4.585 ( 0.376 1.001 -0.490) 1.176 4.720 ( -1.026 -4.521 -5.362) 7.088 4.860 ( -0.266 0.503 -5.553) 5.582 5.032 ( -0.088 -0.553 0.401) 0.689 5.095 ( 2.420 -0.874 0.765) 2.685 5.189 ( -2.111 -1.381 5.954) 6.466 5.518 ( 1.133 2.354 3.423) 4.305 5.617 ( -0.769 -1.724 0.830) 2.062 5.709 ( -1.311 2.671 -7.491) 8.060 5.790 ( 6.835 4.401 -0.520) 8.146 6.010 ( -5.469 -6.307 -2.445) 8.699 12.761 ( 0.028 -0.541 2.979) 3.027 12.808 ( -0.428 0.807 2.143) 2.329 12.825 ( 0.472 0.035 1.533) 1.604 12.912 ( 0.031 -0.287 -0.709) 0.765 12.953 ( 0.603 0.922 -1.451) 1.822 12.964 ( -0.197 0.308 -2.086) 2.118 13.036 ( -0.165 -1.045 -0.664) 1.249 13.067 ( -0.536 0.527 -0.060) 0.754 13.091 ( 0.557 -0.526 0.119) 0.776 13.101 ( -0.169 -0.517 -1.286) 1.397 13.119 ( -0.046 0.551 -0.686) 0.881 13.137 ( -0.219 -0.334 -0.506) 0.645 17.246 ( -0.512 -1.028 -0.730) 1.360 17.278 ( -0.640 -0.491 -1.007) 1.290 17.358 ( 0.169 -0.091 -0.594) 0.625 17.365 ( -0.036 -0.359 -0.515) 0.629 17.604 ( -0.745 0.774 0.248) 1.103 17.656 ( 0.578 -1.180 0.270) 1.341 17.745 ( -0.133 0.439 -2.270) 2.316 17.772 ( 0.182 -0.264 -2.021) 2.046 17.857 ( 0.185 1.401 0.472) 1.490 17.880 ( 0.421 1.605 0.411) 1.710 17.936 ( 0.241 -0.357 0.510) 0.668 17.966 ( -0.518 -1.063 -0.224) 1.203 18.009 ( 0.729 0.469 2.309) 2.467 18.025 ( -0.368 0.060 1.916) 1.952 18.064 ( 0.252 -0.537 1.129) 1.275 18.123 ( 0.563 1.264 -1.008) 1.711 18.145 ( -0.024 -0.342 -1.051) 1.105 18.152 ( -0.274 -0.223 -1.079) 1.135 27.464 ( 0.145 -0.215 1.519) 1.541 27.481 ( -0.356 -0.852 0.808) 1.227 27.554 ( 0.152 0.934 0.479) 1.061 27.585 ( -0.142 1.572 -0.840) 1.788 27.655 ( 1.947 0.737 -1.202) 2.404 27.708 ( -1.734 -2.108 -2.740) 3.867 28.936 ( 0.342 0.952 0.140) 1.021 28.977 ( -0.858 1.075 -1.008) 1.705 29.013 ( 0.532 0.514 -0.415) 0.848 29.064 ( -1.380 0.497 -2.473) 2.875 29.207 ( 4.972 1.155 -5.880) 7.786 29.376 ( -3.762 -5.941 -9.824) 12.081 30.049 ( -0.568 -0.378 11.564) 11.585 30.172 ( -0.410 1.675 5.631) 5.889 30.308 ( 1.515 -4.669 1.321) 5.083 30.514 ( -0.612 5.203 -3.681) 6.403 33.157 ( -0.186 0.078 16.695) 16.696 33.199 ( -2.132 -4.168 16.193) 16.856 35.872 ( -1.266 0.839 1.315) 2.008 35.947 ( 2.164 -2.010 0.009) 2.954 36.046 ( 0.520 -0.570 4.311) 4.379 36.248 ( -3.394 5.208 -4.550) 7.704 36.379 ( 4.652 0.429 -8.778) 9.944 36.650 ( -1.617 -2.270 -12.545) 12.851 ======================= Grid point 139 (31/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -3.684 3.643 8.908) 10.306 1.460 ( -5.411 -6.241 9.216) 12.377 1.544 ( 8.381 3.541 -0.084) 9.099 1.680 ( -2.426 -0.591 2.343) 3.424 1.954 ( 0.742 1.520 7.327) 7.520 2.058 ( 3.345 -2.702 2.666) 5.059 2.155 ( 3.287 -3.004 4.767) 6.524 2.265 ( -8.735 4.044 0.129) 9.626 2.445 ( 0.207 6.116 1.447) 6.288 2.655 ( 1.560 -5.591 -5.694) 8.131 2.925 ( -1.779 2.240 5.970) 6.620 3.052 ( -0.687 -1.020 6.639) 6.752 3.088 ( -2.587 -4.465 14.991) 15.855 3.121 ( -1.019 1.568 7.688) 7.913 3.185 ( -3.678 0.941 0.905) 3.903 3.247 ( -4.129 -1.627 -0.978) 4.544 3.360 ( 5.090 0.183 5.417) 7.435 3.448 ( 1.633 1.579 -4.159) 4.739 3.490 ( -0.059 -2.880 -5.547) 6.251 3.545 ( 3.940 -0.713 -3.996) 5.656 3.752 ( 0.648 3.855 0.337) 3.923 3.783 ( -1.744 1.551 6.945) 7.327 3.878 ( 1.733 1.534 2.576) 3.463 3.970 ( 4.922 -3.563 -2.752) 6.671 4.042 ( -1.602 -0.013 -9.304) 9.441 4.133 ( -3.569 1.832 -5.609) 6.896 4.280 ( 0.757 -2.127 -0.089) 2.259 4.326 ( 4.689 -0.859 -0.047) 4.767 4.382 ( -2.329 1.840 -1.871) 3.509 4.534 ( -2.821 0.087 -6.009) 6.639 4.556 ( -1.633 2.070 1.359) 2.966 4.582 ( 2.230 0.103 -1.890) 2.925 4.711 ( 3.494 -1.284 -4.079) 5.522 4.882 ( 1.846 0.004 -5.480) 5.783 4.997 ( -2.383 -0.112 1.424) 2.778 5.113 ( 0.556 -2.282 1.196) 2.636 5.189 ( 2.515 1.070 4.248) 5.052 5.516 ( -2.735 0.246 3.032) 4.090 5.622 ( 2.516 -0.393 2.782) 3.772 5.694 ( -3.494 2.228 -5.912) 7.219 5.805 ( -6.117 -3.462 -3.771) 7.976 6.007 ( 8.316 1.745 -1.849) 8.696 12.762 ( 0.499 -0.317 2.992) 3.050 12.806 ( -0.628 0.747 2.066) 2.285 12.826 ( -0.163 -0.342 1.594) 1.639 12.912 ( 0.253 -0.179 -0.720) 0.784 12.951 ( -1.089 0.012 -1.330) 1.719 12.965 ( -0.207 0.258 -2.213) 2.238 13.036 ( 0.985 -0.362 -0.698) 1.260 13.069 ( -0.112 0.786 0.194) 0.817 13.089 ( 0.077 -0.765 -0.365) 0.852 13.101 ( 0.413 -0.073 -1.020) 1.102 13.121 ( -0.306 0.210 -0.653) 0.751 13.137 ( 0.398 0.036 -0.524) 0.658 17.245 ( 1.112 -0.057 -0.721) 1.327 17.279 ( 0.797 0.289 -1.046) 1.347 17.360 ( 0.087 -0.400 -0.369) 0.551 17.362 ( 0.217 0.066 -0.706) 0.742 17.603 ( -0.352 1.025 0.242) 1.110 17.657 ( 0.787 -1.084 0.269) 1.366 17.745 ( -0.328 0.328 -2.232) 2.280 17.772 ( 0.128 -0.267 -2.056) 2.078 17.860 ( -1.047 0.447 0.383) 1.201 17.877 ( -1.715 0.479 0.598) 1.878 17.947 ( -0.238 -0.942 0.100) 0.977 17.955 ( 1.551 0.441 0.053) 1.613 18.009 ( -0.831 -0.404 1.991) 2.195 18.022 ( -0.043 0.482 2.326) 2.376 18.064 ( 0.334 -0.484 0.949) 1.116 18.127 ( -1.091 0.038 -0.701) 1.297 18.143 ( 0.024 -0.066 -0.878) 0.881 18.153 ( 0.505 0.087 -1.436) 1.525 27.463 ( 0.080 -0.192 1.528) 1.542 27.482 ( 0.953 -0.163 0.798) 1.254 27.556 ( -0.674 0.248 0.420) 0.832 27.581 ( -1.559 0.990 -0.712) 1.979 27.656 ( -1.590 -1.333 -1.309) 2.454 27.708 ( 2.726 0.474 -2.702) 3.867 28.934 ( -0.942 0.248 0.026) 0.975 28.997 ( 0.620 1.878 -0.293) 2.000 29.005 ( -0.959 -1.026 -0.849) 1.641 29.049 ( -1.061 1.517 -2.948) 3.481 29.207 ( -3.108 -3.468 -5.242) 7.012 29.381 ( 7.094 0.087 -10.209) 12.432 30.049 ( 0.639 0.294 11.451) 11.473 30.172 ( -1.257 1.223 5.960) 6.213 30.304 ( 2.924 -3.479 1.201) 4.700 30.516 ( -3.895 2.960 -3.737) 6.156 33.153 ( 0.149 0.286 17.043) 17.046 33.204 ( 4.539 -0.317 15.862) 16.502 35.867 ( -0.404 1.346 1.502) 2.057 35.963 ( 2.151 -3.488 -1.225) 4.277 36.032 ( -1.241 0.243 5.195) 5.346 36.252 ( -2.389 5.445 -4.253) 7.310 36.378 ( -2.829 -3.912 -8.916) 10.139 36.650 ( 2.777 0.262 -12.541) 12.848 ======================= Grid point 144 (32/40) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 0.000 -0.000 6.979) 6.979 1.423 ( -2.596 -5.192 1.194) 5.927 1.423 ( 2.596 5.192 1.194) 5.927 1.789 ( -0.000 -0.000 0.080) 0.080 1.931 ( -0.678 -1.357 8.517) 8.651 1.931 ( 0.678 1.357 8.517) 8.651 2.151 ( 0.000 -0.000 5.999) 5.999 2.415 ( -0.000 -0.000 5.905) 5.905 2.521 ( -3.366 -6.731 -5.175) 9.133 2.521 ( 3.366 6.731 -5.175) 9.133 2.957 ( -0.000 -0.000 6.551) 6.551 3.084 ( 0.000 0.000 -4.021) 4.021 3.088 ( -0.888 -1.777 15.363) 15.491 3.088 ( 0.888 1.777 15.363) 15.491 3.265 ( -0.906 -1.813 1.497) 2.520 3.265 ( 0.906 1.813 1.497) 2.520 3.304 ( 0.000 -0.000 2.380) 2.380 3.464 ( -0.000 0.000 -1.889) 1.889 3.473 ( -0.640 -1.281 -5.250) 5.442 3.473 ( 0.640 1.281 -5.250) 5.442 3.802 ( -1.251 -2.502 6.025) 6.642 3.802 ( 1.251 2.502 6.025) 6.642 3.874 ( -0.349 -0.697 -2.902) 3.005 3.874 ( 0.349 0.697 -2.902) 3.005 4.069 ( -0.000 -0.000 -7.682) 7.682 4.197 ( -0.000 -0.000 -4.961) 4.961 4.253 ( -0.147 -0.294 0.223) 0.397 4.253 ( 0.147 0.294 0.223) 0.397 4.475 ( -1.890 -3.780 -4.356) 6.069 4.475 ( 1.890 3.780 -4.356) 6.069 4.581 ( -0.000 -0.000 0.846) 0.846 4.633 ( -1.753 -3.507 -3.144) 5.026 4.633 ( 1.753 3.507 -3.144) 5.026 4.852 ( 0.000 -0.000 -3.262) 3.262 5.060 ( -1.447 -2.895 0.804) 3.335 5.060 ( 1.447 2.895 0.804) 3.335 5.171 ( -0.000 -0.000 2.737) 2.737 5.569 ( -1.161 -2.321 3.742) 4.554 5.569 ( 1.161 2.321 3.742) 4.554 5.755 ( -0.000 -0.000 -12.985) 12.985 5.884 ( -2.309 -4.618 0.281) 5.171 5.884 ( 2.309 4.618 0.281) 5.171 12.755 ( -0.000 -0.000 3.148) 3.148 12.821 ( -0.208 -0.416 1.801) 1.860 12.821 ( 0.208 0.416 1.801) 1.860 12.908 ( -0.000 -0.000 -0.585) 0.585 12.967 ( -0.122 -0.244 -1.722) 1.743 12.967 ( 0.122 0.244 -1.722) 1.743 13.021 ( -0.000 -0.000 -0.754) 0.754 13.080 ( -0.260 -0.521 0.230) 0.626 13.080 ( 0.260 0.521 0.230) 0.626 13.093 ( 0.000 -0.000 -1.921) 1.921 13.129 ( -0.194 -0.388 -0.581) 0.725 13.129 ( 0.194 0.388 -0.581) 0.725 17.234 ( -0.000 -0.000 -0.819) 0.819 17.273 ( -0.000 -0.000 -1.233) 1.233 17.359 ( -0.057 -0.113 -0.541) 0.555 17.359 ( 0.057 0.113 -0.541) 0.555 17.628 ( -0.631 -1.262 0.122) 1.416 17.628 ( 0.631 1.262 0.122) 1.416 17.760 ( -0.366 -0.731 -2.215) 2.361 17.760 ( 0.366 0.731 -2.215) 2.361 17.874 ( -0.000 -0.000 0.499) 0.499 17.906 ( -0.000 -0.000 0.441) 0.441 17.938 ( -0.252 -0.503 0.393) 0.686 17.938 ( 0.252 0.503 0.393) 0.686 18.020 ( -0.185 -0.369 2.293) 2.330 18.020 ( 0.185 0.369 2.293) 2.330 18.058 ( 0.000 -0.000 1.259) 1.259 18.142 ( -0.127 -0.253 -1.068) 1.105 18.142 ( 0.127 0.253 -1.068) 1.105 18.144 ( -0.000 0.000 -1.454) 1.454 27.467 ( -0.220 -0.440 1.163) 1.263 27.467 ( 0.220 0.440 1.163) 1.263 27.564 ( -0.000 -0.000 0.605) 0.605 27.610 ( 0.000 -0.000 -1.154) 1.154 27.670 ( -0.503 -1.006 -1.883) 2.193 27.670 ( 0.503 1.006 -1.883) 2.193 28.945 ( -0.000 -0.000 0.261) 0.261 29.009 ( -0.318 -0.635 -0.501) 0.869 29.009 ( 0.318 0.635 -0.501) 0.869 29.069 ( 0.000 -0.000 -2.908) 2.908 29.259 ( -2.076 -4.151 -7.865) 9.132 29.259 ( 2.076 4.151 -7.865) 9.132 30.046 ( -0.000 -0.000 12.931) 12.931 30.225 ( -1.502 -3.005 3.387) 4.770 30.225 ( 1.502 3.005 3.387) 4.770 30.572 ( -0.000 -0.000 -4.916) 4.916 33.156 ( -0.110 -0.219 16.795) 16.797 33.156 ( 0.110 0.219 16.795) 16.797 35.902 ( -0.982 -1.963 0.400) 2.231 35.902 ( 0.982 1.963 0.400) 2.231 36.040 ( -0.000 -0.000 6.500) 6.500 36.347 ( -1.595 -3.191 -7.316) 8.139 36.347 ( 1.595 3.191 -7.316) 8.139 36.622 ( -0.000 -0.000 -13.138) 13.138 ======================= Grid point 172 (33/40) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -0.000 0.000 3.851) 3.851 1.583 ( 0.000 -0.000 3.851) 3.851 1.598 ( 0.000 -0.000 3.932) 3.932 1.598 ( 0.000 0.000 3.932) 3.932 2.175 ( 0.000 0.000 13.671) 13.671 2.175 ( 0.000 0.000 13.671) 13.671 2.211 ( 0.000 -0.000 8.667) 8.667 2.406 ( 0.000 -0.000 -10.923) 10.923 2.409 ( 0.000 0.000 -9.740) 9.740 2.409 ( 0.000 -0.000 -9.740) 9.740 2.971 ( 0.000 -0.000 4.636) 4.636 2.971 ( 0.000 0.000 4.636) 4.636 3.103 ( -0.000 0.000 15.410) 15.410 3.113 ( 0.000 0.000 10.189) 10.189 3.122 ( 0.000 -0.000 -7.322) 7.322 3.122 ( -0.000 0.000 -7.322) 7.322 3.505 ( 0.000 0.000 1.100) 1.100 3.505 ( -0.000 -0.000 1.100) 1.100 3.581 ( 0.000 0.000 -4.157) 4.157 3.581 ( -0.000 0.000 -4.157) 4.157 3.694 ( 0.000 0.000 5.894) 5.894 3.892 ( 0.000 -0.000 1.609) 1.609 3.892 ( 0.000 0.000 1.609) 1.609 3.955 ( 0.000 0.000 -12.307) 12.307 3.981 ( -0.000 0.000 -6.841) 6.841 3.981 ( 0.000 0.000 -6.841) 6.841 4.084 ( 0.000 0.000 -0.209) 0.209 4.160 ( 0.000 0.000 -3.709) 3.709 4.463 ( 0.000 0.000 0.783) 0.783 4.480 ( 0.000 0.000 -1.102) 1.102 4.617 ( 0.000 0.000 6.539) 6.539 4.617 ( 0.000 0.000 6.539) 6.539 4.749 ( 0.000 0.000 -6.952) 6.952 4.749 ( 0.000 -0.000 -6.952) 6.952 5.246 ( 0.000 0.000 0.963) 0.963 5.269 ( 0.000 -0.000 -1.753) 1.753 5.442 ( 0.000 0.000 8.947) 8.947 5.442 ( 0.000 0.000 8.947) 8.947 5.592 ( 0.000 0.000 -6.664) 6.664 5.592 ( 0.000 0.000 -6.664) 6.664 5.705 ( 0.000 -0.000 15.174) 15.174 6.004 ( 0.000 0.000 -15.697) 15.697 12.834 ( 0.000 0.000 2.379) 2.379 12.834 ( 0.000 -0.000 2.379) 2.379 12.840 ( 0.000 -0.000 1.824) 1.824 12.877 ( -0.000 0.000 -2.114) 2.114 12.877 ( -0.000 0.000 -2.114) 2.114 12.881 ( 0.000 0.000 -2.543) 2.543 13.091 ( -0.000 0.000 -0.131) 0.131 13.091 ( 0.000 0.000 -0.131) 0.131 13.091 ( 0.000 -0.000 -0.138) 0.138 13.091 ( -0.000 0.000 -0.138) 0.138 13.119 ( 0.000 0.000 1.490) 1.490 13.145 ( -0.000 -0.000 -1.207) 1.207 17.360 ( 0.000 0.000 -0.158) 0.158 17.360 ( 0.000 -0.000 -0.158) 0.158 17.360 ( -0.000 -0.000 -0.223) 0.223 17.360 ( 0.000 0.000 -0.223) 0.223 17.675 ( 0.000 0.000 1.508) 1.508 17.694 ( 0.000 -0.000 -0.265) 0.265 17.759 ( 0.000 0.000 -0.051) 0.051 17.759 ( 0.000 0.000 -0.051) 0.051 17.760 ( 0.000 0.000 -0.193) 0.193 17.760 ( 0.000 -0.000 -0.193) 0.193 17.901 ( 0.000 0.000 2.172) 2.172 17.941 ( 0.000 0.000 -0.831) 0.831 17.983 ( 0.000 -0.000 -1.205) 1.205 17.989 ( 0.000 -0.000 -0.890) 0.890 18.118 ( -0.000 0.000 0.500) 0.500 18.118 ( 0.000 0.000 0.500) 0.500 18.126 ( 0.000 -0.000 -0.406) 0.406 18.126 ( 0.000 0.000 -0.406) 0.406 27.515 ( 0.000 0.000 0.307) 0.307 27.515 ( 0.000 0.000 0.307) 0.307 27.521 ( -0.000 0.000 -0.320) 0.320 27.521 ( 0.000 -0.000 -0.320) 0.320 27.633 ( 0.000 0.000 4.415) 4.415 27.722 ( 0.000 0.000 -4.911) 4.911 28.921 ( 0.000 -0.000 1.751) 1.751 28.921 ( 0.000 -0.000 1.751) 1.751 28.973 ( 0.000 0.000 -3.580) 3.580 28.973 ( 0.000 0.000 -3.580) 3.580 29.187 ( 0.000 0.000 7.628) 7.628 29.373 ( 0.000 -0.000 -11.887) 11.887 30.270 ( -0.000 -0.000 4.806) 4.806 30.270 ( -0.000 0.000 4.806) 4.806 30.336 ( -0.000 0.000 -2.034) 2.034 30.336 ( 0.000 -0.000 -2.034) 2.034 33.435 ( -0.000 0.000 12.572) 12.572 33.618 ( 0.000 0.000 -6.712) 6.712 35.931 ( -0.000 0.000 1.709) 1.709 35.931 ( -0.000 0.000 1.709) 1.709 35.970 ( -0.000 -0.000 -2.300) 2.300 35.970 ( 0.000 -0.000 -2.300) 2.300 36.385 ( -0.000 0.000 7.343) 7.343 36.558 ( -0.000 0.000 -10.600) 10.600 ======================= Grid point 173 (34/40) ======================= q-point: ( 0.17 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( -4.238 -1.732 7.734) 8.988 1.590 ( 3.282 -4.741 6.201) 8.468 1.619 ( -1.871 5.602 1.058) 6.000 1.681 ( 4.303 1.978 0.359) 4.749 2.083 ( -5.438 -2.895 10.668) 12.319 2.163 ( -1.564 -4.015 6.514) 7.810 2.212 ( 0.409 3.139 10.942) 11.391 2.362 ( -4.241 -0.164 -8.579) 9.572 2.372 ( -0.831 -3.372 -7.153) 7.952 2.462 ( 3.755 2.476 -9.580) 10.583 2.991 ( 1.696 1.221 5.222) 5.625 3.007 ( 2.406 1.156 4.514) 5.244 3.108 ( 0.826 0.411 5.408) 5.486 3.124 ( 0.299 0.491 -4.984) 5.017 3.152 ( 1.926 0.783 -1.768) 2.730 3.174 ( 4.368 2.562 9.159) 10.466 3.476 ( -1.949 -1.064 0.508) 2.278 3.501 ( -3.272 -1.541 -0.267) 3.626 3.517 ( 0.115 -0.241 0.050) 0.271 3.559 ( -1.435 -0.865 -3.714) 4.075 3.757 ( 2.542 1.545 4.236) 5.176 3.848 ( -1.884 -0.877 -0.326) 2.103 3.892 ( 0.263 0.182 0.387) 0.502 3.941 ( -2.215 -2.184 -5.054) 5.934 4.036 ( 2.565 1.226 2.787) 3.981 4.046 ( 4.136 3.063 -4.668) 6.948 4.133 ( 4.313 2.783 -9.712) 10.985 4.176 ( 1.586 0.788 -4.403) 4.746 4.432 ( -1.873 -0.952 0.783) 2.242 4.454 ( -2.109 -1.292 -1.473) 2.878 4.620 ( 0.154 0.051 6.276) 6.278 4.624 ( -0.155 -0.060 4.578) 4.581 4.726 ( -1.844 -0.886 -5.920) 6.264 4.749 ( 0.111 -0.282 -6.699) 6.706 5.172 ( -6.972 -3.127 2.126) 7.931 5.201 ( -3.372 -2.873 -0.944) 4.529 5.420 ( -1.867 -0.565 8.814) 9.027 5.468 ( 2.473 1.108 5.468) 6.102 5.563 ( -0.518 -0.319 -4.200) 4.243 5.577 ( -0.467 -0.371 -6.493) 6.520 5.763 ( 2.605 1.556 11.414) 11.811 6.014 ( 0.023 0.007 -13.437) 13.437 12.829 ( -0.248 -0.283 2.164) 2.197 12.835 ( -0.220 0.278 2.048) 2.079 12.839 ( 0.280 -0.104 1.410) 1.441 12.879 ( 0.110 0.039 -2.201) 2.204 12.890 ( 0.883 0.569 -1.447) 1.788 12.895 ( 1.014 0.550 -1.966) 2.280 13.079 ( -0.865 -0.308 0.436) 1.016 13.083 ( -0.360 -0.567 0.197) 0.700 13.090 ( -0.361 0.233 -0.455) 0.625 13.092 ( 0.082 -0.222 -0.447) 0.506 13.119 ( -0.045 -0.031 0.965) 0.967 13.139 ( -0.404 -0.231 -1.090) 1.185 17.326 ( -2.394 -1.410 0.084) 2.779 17.331 ( -2.127 -1.185 -0.338) 2.459 17.358 ( -0.015 -0.188 -0.101) 0.214 17.360 ( -0.076 0.120 -0.279) 0.313 17.667 ( -1.563 -0.875 1.787) 2.530 17.678 ( 0.254 0.128 0.947) 0.989 17.734 ( -1.706 -1.016 -1.022) 2.233 17.740 ( -0.777 -0.408 -1.359) 1.617 17.791 ( 2.199 1.197 0.198) 2.512 17.798 ( 2.381 1.410 -0.549) 2.821 17.952 ( 3.083 1.816 1.195) 3.773 17.956 ( 0.415 0.242 0.781) 0.917 17.984 ( -0.276 -0.148 -0.820) 0.878 17.989 ( 0.908 0.511 -1.303) 1.669 18.110 ( -0.642 -0.005 0.837) 1.055 18.114 ( -0.067 -0.624 0.799) 1.016 18.128 ( -0.118 0.366 -0.813) 0.899 18.131 ( 0.367 -0.018 -0.776) 0.859 27.508 ( -0.486 -0.305 0.679) 0.889 27.516 ( -0.470 -0.165 -0.186) 0.532 27.525 ( 0.798 0.281 0.286) 0.893 27.531 ( 0.703 0.505 -0.370) 0.941 27.636 ( 0.249 0.143 3.418) 3.430 27.711 ( -0.885 -0.512 -4.296) 4.416 28.924 ( 0.194 0.110 1.619) 1.634 28.943 ( 1.664 0.918 1.292) 2.298 28.970 ( -0.166 -0.139 -3.218) 3.226 28.986 ( 0.983 0.675 -3.104) 3.325 29.175 ( -0.870 -0.518 6.763) 6.838 29.346 ( -2.203 -1.279 -11.139) 11.426 30.254 ( -1.195 -0.524 5.909) 6.052 30.274 ( 0.380 -0.070 4.982) 4.997 30.338 ( -0.220 0.915 -2.844) 2.995 30.345 ( 1.091 -0.286 -2.555) 2.792 33.421 ( -1.044 -0.602 11.171) 11.236 33.561 ( -4.208 -2.431 -3.400) 5.931 35.922 ( -0.753 -0.271 2.002) 2.156 35.962 ( 1.933 -0.759 0.327) 2.102 35.970 ( 0.592 2.182 -0.514) 2.319 36.024 ( 4.162 2.273 -3.884) 6.130 36.366 ( -1.571 -0.906 7.059) 7.288 36.536 ( -1.816 -1.049 -10.565) 10.771 ======================= Grid point 174 (35/40) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( -3.171 -1.747 9.760) 10.410 1.568 ( 1.790 -5.875 1.278) 6.273 1.629 ( -2.915 3.212 2.389) 4.952 1.712 ( -3.897 2.118 -0.274) 4.444 2.032 ( 1.953 -1.633 4.866) 5.492 2.092 ( 0.079 -2.226 0.909) 2.405 2.220 ( -1.889 -0.261 1.549) 2.457 2.279 ( -4.872 0.657 -4.993) 7.007 2.395 ( 4.850 0.556 5.826) 7.601 2.553 ( 2.902 2.132 -7.404) 8.233 3.034 ( 0.764 -1.158 8.830) 8.938 3.063 ( 2.752 3.913 3.352) 5.841 3.127 ( 1.297 0.324 -0.312) 1.372 3.166 ( 1.766 0.810 -3.052) 3.618 3.224 ( 4.054 2.768 0.777) 4.970 3.259 ( 3.068 0.847 -0.676) 3.254 3.426 ( -1.914 -1.045 -0.266) 2.197 3.440 ( -1.759 -1.048 -0.168) 2.055 3.499 ( -3.078 -0.324 0.511) 3.137 3.538 ( -0.093 -0.109 -0.546) 0.564 3.751 ( -2.782 -0.874 3.764) 4.761 3.850 ( 2.413 -0.167 1.220) 2.709 3.896 ( 0.461 -2.614 -1.657) 3.129 3.910 ( 0.578 0.920 -1.636) 1.964 4.053 ( -0.526 -0.755 6.327) 6.393 4.098 ( -0.869 1.608 5.238) 5.548 4.223 ( 2.634 2.844 -8.232) 9.099 4.261 ( 3.558 1.673 -9.395) 10.185 4.392 ( -2.274 -1.203 -0.148) 2.577 4.408 ( -0.558 0.193 -2.179) 2.258 4.583 ( -2.415 -2.249 3.741) 4.988 4.618 ( -0.951 0.052 3.656) 3.778 4.678 ( -1.949 -1.328 -4.197) 4.814 4.741 ( 0.156 -1.456 -6.612) 6.772 5.054 ( -2.791 -0.176 3.515) 4.492 5.120 ( -1.910 -1.587 -3.110) 3.980 5.372 ( -2.367 -0.806 8.370) 8.735 5.511 ( -0.490 -1.062 -3.918) 4.089 5.556 ( 2.254 1.439 0.971) 2.845 5.627 ( 3.307 1.814 -3.779) 5.339 5.799 ( 0.644 0.569 8.515) 8.558 5.979 ( -2.946 -1.754 -9.233) 9.849 12.824 ( 0.034 -0.205 2.490) 2.499 12.834 ( -0.222 0.354 1.723) 1.773 12.846 ( 0.396 -0.021 0.860) 0.947 12.881 ( 0.071 0.021 -2.393) 2.394 12.914 ( 0.989 0.583 -0.829) 1.416 12.919 ( 0.891 0.508 -1.422) 1.753 13.059 ( -0.926 -0.285 0.784) 1.246 13.068 ( -0.424 -0.700 0.265) 0.860 13.085 ( -0.510 0.363 -0.760) 0.985 13.089 ( -0.013 -0.441 -0.818) 0.930 13.116 ( -0.100 -0.099 0.588) 0.604 13.130 ( -0.309 -0.147 -0.775) 0.847 17.270 ( -1.962 -1.118 0.379) 2.290 17.280 ( -1.780 -1.045 -0.651) 2.164 17.356 ( -0.019 -0.109 0.002) 0.111 17.360 ( -0.040 0.079 -0.343) 0.354 17.633 ( -1.096 -0.581 2.718) 2.987 17.686 ( 0.321 0.169 -0.303) 0.473 17.698 ( -1.091 -0.661 -1.013) 1.629 17.733 ( -0.002 0.013 -2.287) 2.287 17.840 ( 1.737 0.827 0.479) 1.983 17.849 ( 1.707 0.981 -0.399) 2.008 17.953 ( -0.214 -0.143 0.592) 0.646 17.966 ( -0.720 -0.171 -0.664) 0.994 18.023 ( 1.520 1.078 0.590) 1.954 18.027 ( 2.412 1.358 0.363) 2.792 18.095 ( -0.869 -0.294 0.989) 1.349 18.107 ( 0.129 -0.909 0.243) 0.949 18.129 ( -0.174 0.328 -0.791) 0.874 18.135 ( -0.005 0.113 -0.924) 0.930 27.497 ( -0.404 -0.199 0.951) 1.052 27.504 ( -0.466 -0.309 0.095) 0.567 27.545 ( 0.926 0.402 0.340) 1.065 27.552 ( 0.783 0.604 -0.346) 1.048 27.643 ( 0.376 0.209 1.371) 1.437 27.685 ( -1.235 -0.719 -2.817) 3.159 28.930 ( 0.333 0.257 1.167) 1.240 28.959 ( -0.206 -0.916 -1.617) 1.870 28.991 ( 1.627 1.468 0.414) 2.230 29.015 ( 0.951 1.005 -1.640) 2.146 29.159 ( 0.016 -0.192 2.971) 2.978 29.277 ( -3.276 -1.970 -8.827) 9.619 30.228 ( -0.970 -0.322 7.439) 7.509 30.280 ( 0.537 -0.396 5.336) 5.377 30.344 ( -0.726 1.596 -4.226) 4.576 30.364 ( 1.452 -0.682 -3.151) 3.536 33.395 ( -0.873 -0.478 8.344) 8.403 33.456 ( -3.950 -2.306 2.297) 5.118 35.905 ( -0.724 -0.244 2.484) 2.598 35.957 ( -0.138 -0.510 -2.900) 2.948 36.054 ( 3.980 2.817 3.194) 5.829 36.130 ( 3.952 1.984 -4.713) 6.462 36.320 ( -1.862 -1.036 5.188) 5.609 36.476 ( -3.025 -1.752 -10.415) 10.986 ======================= Grid point 175 (36/40) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 0.000 0.000 10.929) 10.929 1.582 ( 0.000 -0.000 -9.358) 9.358 1.590 ( -0.000 0.000 7.076) 7.076 1.660 ( -0.000 0.000 0.168) 0.168 2.042 ( 0.000 0.000 5.736) 5.736 2.124 ( 0.000 0.000 -2.983) 2.983 2.183 ( -0.000 0.000 0.479) 0.479 2.227 ( 0.000 0.000 -2.374) 2.374 2.458 ( 0.000 -0.000 9.026) 9.026 2.591 ( 0.000 0.000 -5.887) 5.887 3.030 ( 0.000 -0.000 9.338) 9.338 3.124 ( -0.000 -0.000 0.318) 0.318 3.150 ( 0.000 0.000 1.051) 1.051 3.184 ( 0.000 0.000 -1.976) 1.976 3.287 ( -0.000 0.000 -3.100) 3.100 3.299 ( 0.000 -0.000 -4.313) 4.313 3.407 ( 0.000 0.000 -2.499) 2.499 3.414 ( 0.000 -0.000 -3.933) 3.933 3.447 ( -0.000 0.000 7.605) 7.605 3.537 ( 0.000 0.000 3.223) 3.223 3.717 ( 0.000 0.000 5.225) 5.225 3.870 ( 0.000 0.000 -4.617) 4.617 3.893 ( -0.000 -0.000 0.466) 0.466 3.918 ( 0.000 0.000 -3.077) 3.077 4.033 ( 0.000 0.000 9.149) 9.149 4.097 ( 0.000 0.000 9.047) 9.047 4.267 ( 0.000 0.000 -8.635) 8.635 4.287 ( 0.000 0.000 -6.172) 6.172 4.374 ( 0.000 0.000 0.455) 0.455 4.404 ( 0.000 0.000 -3.177) 3.177 4.548 ( 0.000 0.000 1.576) 1.576 4.592 ( 0.000 -0.000 -0.421) 0.421 4.653 ( 0.000 0.000 -0.349) 0.349 4.735 ( 0.000 -0.000 -6.285) 6.285 5.041 ( 0.000 0.000 2.670) 2.670 5.100 ( 0.000 0.000 -2.976) 2.976 5.341 ( 0.000 -0.000 8.232) 8.232 5.490 ( 0.000 0.000 -7.159) 7.159 5.602 ( 0.000 0.000 4.083) 4.083 5.670 ( 0.000 0.000 -1.536) 1.536 5.821 ( 0.000 0.000 2.347) 2.347 5.915 ( -0.000 -0.000 -5.332) 5.332 12.824 ( 0.000 -0.000 2.844) 2.844 12.834 ( 0.000 0.000 1.605) 1.605 12.850 ( 0.000 0.000 0.583) 0.583 12.882 ( 0.000 -0.000 -2.520) 2.520 12.929 ( -0.000 -0.000 -0.909) 0.909 12.930 ( 0.000 0.000 -0.949) 0.949 13.047 ( 0.000 0.000 0.877) 0.877 13.059 ( 0.000 -0.000 0.208) 0.208 13.082 ( 0.000 -0.000 -1.050) 1.050 13.085 ( 0.000 0.000 -0.893) 0.893 13.115 ( 0.000 0.000 0.578) 0.578 13.127 ( 0.000 0.000 -0.620) 0.620 17.245 ( 0.000 0.000 0.420) 0.420 17.257 ( 0.000 0.000 -0.781) 0.781 17.355 ( 0.000 -0.000 0.050) 0.050 17.360 ( 0.000 0.000 -0.370) 0.370 17.620 ( 0.000 0.000 2.765) 2.765 17.682 ( 0.000 0.000 -3.066) 3.066 17.692 ( 0.000 0.000 1.369) 1.369 17.733 ( 0.000 0.000 -2.405) 2.405 17.861 ( 0.000 0.000 0.577) 0.577 17.871 ( 0.000 0.000 -0.345) 0.345 17.954 ( -0.000 0.000 0.034) 0.034 17.955 ( 0.000 0.000 -0.039) 0.039 18.053 ( 0.000 0.000 1.440) 1.440 18.054 ( -0.000 -0.000 1.359) 1.359 18.084 ( 0.000 -0.000 0.390) 0.390 18.098 ( 0.000 0.000 -1.359) 1.359 18.129 ( 0.000 0.000 -0.454) 0.454 18.135 ( 0.000 0.000 -0.738) 0.738 27.492 ( 0.000 0.000 0.894) 0.894 27.497 ( 0.000 0.000 0.316) 0.316 27.557 ( 0.000 0.000 0.417) 0.417 27.563 ( 0.000 0.000 -0.262) 0.262 27.656 ( -0.000 -0.000 -0.670) 0.670 27.660 ( 0.000 0.000 -1.090) 1.090 28.939 ( 0.000 0.000 0.497) 0.497 28.946 ( 0.000 -0.000 -0.458) 0.458 29.021 ( -0.000 -0.000 0.759) 0.759 29.025 ( 0.000 0.000 -0.206) 0.206 29.174 ( 0.000 0.000 -1.894) 1.894 29.218 ( 0.000 0.000 -6.107) 6.107 30.218 ( 0.000 -0.000 8.021) 8.021 30.283 ( 0.000 0.000 5.481) 5.481 30.345 ( 0.000 -0.000 -4.652) 4.652 30.375 ( 0.000 0.000 -3.497) 3.497 33.390 ( 0.000 0.000 6.416) 6.416 33.399 ( -0.000 -0.000 5.289) 5.289 35.896 ( 0.000 0.000 2.698) 2.698 35.953 ( 0.000 0.000 -3.138) 3.138 36.144 ( -0.000 -0.000 0.585) 0.585 36.145 ( 0.000 0.000 3.207) 3.207 36.308 ( 0.000 0.000 -0.775) 0.775 36.424 ( 0.000 0.000 -10.281) 10.281 ======================= Grid point 180 (37/40) ======================= q-point: ( 0.17 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -0.418 -3.809 7.659) 8.564 1.512 ( -4.979 -0.718 3.908) 6.370 1.663 ( -0.184 -2.501 4.320) 4.995 1.723 ( 3.351 -0.253 -1.797) 3.811 2.038 ( -0.791 1.778 4.811) 5.189 2.096 ( -3.696 -2.176 1.497) 4.543 2.258 ( 2.764 2.629 6.373) 7.428 2.288 ( 0.858 -3.444 4.247) 5.534 2.421 ( -2.860 2.277 -6.753) 7.679 2.475 ( 2.629 0.557 -10.222) 10.569 3.007 ( 0.462 1.429 7.908) 8.049 3.076 ( 3.157 2.936 3.395) 5.488 3.118 ( -0.580 1.797 2.908) 3.467 3.139 ( 0.906 0.302 -3.989) 4.102 3.200 ( 2.203 3.665 0.869) 4.364 3.240 ( 1.489 3.601 1.164) 4.067 3.427 ( -1.434 -3.106 -0.242) 3.430 3.459 ( -1.593 -2.283 -0.078) 2.785 3.518 ( 0.244 -2.309 1.519) 2.775 3.536 ( -0.322 0.640 -0.934) 1.177 3.790 ( 0.845 -1.340 1.601) 2.252 3.834 ( -0.965 1.053 -1.820) 2.313 3.867 ( -1.165 0.501 3.515) 3.737 3.934 ( -0.215 1.343 -4.156) 4.373 4.060 ( -0.666 0.025 8.541) 8.567 4.091 ( 1.406 -0.621 0.361) 1.579 4.194 ( 2.829 1.866 -7.150) 7.912 4.225 ( 1.437 3.838 -9.963) 10.773 4.406 ( -1.248 -2.577 -0.234) 2.873 4.416 ( -0.114 -0.534 -1.741) 1.825 4.604 ( -1.382 -1.588 2.868) 3.558 4.629 ( 0.529 0.314 5.475) 5.510 4.684 ( -1.667 -2.790 -4.989) 5.954 4.749 ( -0.947 0.593 -6.457) 6.553 5.081 ( -0.734 -4.545 2.655) 5.315 5.126 ( -2.904 -2.901 -1.544) 4.386 5.380 ( -1.104 -2.983 8.434) 9.014 5.523 ( 1.252 3.789 3.404) 5.245 5.543 ( -0.512 -1.452 -6.801) 6.973 5.608 ( 1.816 3.296 -3.991) 5.485 5.790 ( 0.448 0.479 10.142) 10.164 5.995 ( -1.317 -2.219 -10.515) 10.827 12.823 ( -0.254 -0.205 2.550) 2.571 12.837 ( 0.502 0.009 1.276) 1.371 12.844 ( -0.104 0.438 1.351) 1.424 12.879 ( -0.009 0.026 -2.318) 2.318 12.908 ( 0.644 1.049 -0.966) 1.564 12.914 ( 0.605 1.090 -1.577) 2.010 13.060 ( -0.584 -1.192 0.754) 1.526 13.076 ( -0.673 -0.445 -0.554) 0.979 13.084 ( 0.221 -0.390 0.093) 0.457 13.093 ( -0.061 0.091 -0.610) 0.620 13.116 ( -0.140 -0.178 0.598) 0.640 13.132 ( -0.227 -0.433 -0.906) 1.030 17.282 ( -1.362 -2.375 0.399) 2.767 17.293 ( -1.210 -2.079 -0.694) 2.503 17.356 ( -0.177 -0.049 -0.002) 0.184 17.359 ( 0.051 -0.170 -0.295) 0.345 17.646 ( -0.508 -0.992 2.538) 2.772 17.682 ( 0.105 0.254 1.280) 1.309 17.704 ( -0.831 -1.407 -2.118) 2.675 17.729 ( -0.188 -0.354 -2.361) 2.395 17.833 ( 1.216 2.388 0.399) 2.710 17.840 ( 1.345 2.305 -0.378) 2.695 17.953 ( -0.228 -0.424 0.780) 0.917 17.970 ( -0.189 -0.669 -0.845) 1.094 18.008 ( 1.320 2.181 0.628) 2.625 18.014 ( 1.146 1.983 -0.097) 2.292 18.098 ( -0.264 -0.670 1.382) 1.558 18.112 ( -0.783 0.159 0.373) 0.882 18.128 ( 0.458 -0.249 -0.848) 0.996 18.134 ( -0.001 -0.007 -1.091) 1.091 27.497 ( -0.346 -0.629 0.915) 1.163 27.505 ( -0.399 -0.660 0.006) 0.771 27.542 ( 0.561 1.188 0.310) 1.349 27.549 ( 0.802 1.155 -0.405) 1.463 27.640 ( 0.097 0.178 2.041) 2.051 27.692 ( -0.724 -1.246 -3.280) 3.583 28.933 ( 0.455 0.690 1.489) 1.703 28.963 ( -0.274 1.096 -0.474) 1.225 28.985 ( 1.263 1.389 -1.603) 2.469 28.999 ( 0.887 0.536 -2.070) 2.315 29.155 ( -0.831 -1.174 4.703) 4.918 29.295 ( -2.110 -3.558 -9.641) 10.491 30.247 ( 0.480 -0.521 7.163) 7.198 30.265 ( -1.124 0.087 4.482) 4.622 30.328 ( 0.134 -1.211 -1.412) 1.865 30.379 ( 0.979 2.423 -4.820) 5.483 33.401 ( -0.668 -1.184 9.088) 9.189 33.482 ( -2.652 -4.569 0.921) 5.362 35.913 ( -0.093 -0.677 1.926) 2.044 35.947 ( -0.862 -0.517 -1.161) 1.536 36.036 ( 2.788 3.965 1.997) 5.242 36.106 ( 2.752 5.200 -5.428) 8.004 36.331 ( -1.393 -2.448 6.334) 6.932 36.495 ( -1.690 -2.922 -10.494) 11.024 ======================= Grid point 181 (38/40) ======================= q-point: ( 0.33 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -3.054 0.538 6.062) 6.809 1.474 ( 3.059 -2.735 3.411) 5.336 1.602 ( -0.761 -5.146 1.288) 5.359 1.710 ( -2.818 -1.451 -3.998) 5.102 2.064 ( 0.794 3.648 6.370) 7.383 2.122 ( 2.473 3.938 0.517) 4.679 2.204 ( -3.597 1.074 5.989) 7.068 2.337 ( -7.843 2.940 -6.259) 10.456 2.404 ( 6.165 0.325 5.469) 8.247 2.530 ( 3.664 -4.030 -7.631) 9.375 3.032 ( 0.380 1.374 8.731) 8.847 3.128 ( -0.015 1.327 1.162) 1.764 3.148 ( 1.362 0.513 0.687) 1.610 3.157 ( 1.531 -0.374 -1.786) 2.382 3.256 ( 1.053 0.605 -0.413) 1.282 3.328 ( 2.473 5.308 -1.734) 6.107 3.371 ( -0.251 -2.951 -1.933) 3.536 3.407 ( -1.256 -2.535 -2.804) 3.983 3.502 ( -3.443 -0.531 2.159) 4.099 3.513 ( 1.310 -2.153 6.430) 6.906 3.777 ( -2.386 3.065 1.771) 4.269 3.839 ( 1.642 1.539 -1.592) 2.757 3.879 ( 0.666 0.138 1.360) 1.521 3.939 ( -1.330 1.280 -4.400) 4.772 4.012 ( -0.633 -3.710 9.427) 10.150 4.101 ( 0.879 -2.006 1.722) 2.786 4.240 ( 1.483 -0.534 -5.034) 5.275 4.257 ( 0.587 -2.001 -6.908) 7.216 4.383 ( -0.038 0.860 0.910) 1.253 4.418 ( -0.408 0.554 -2.719) 2.804 4.569 ( -0.924 0.613 0.843) 1.393 4.616 ( -2.444 -1.648 -3.377) 4.483 4.643 ( 0.392 0.416 3.817) 3.860 4.745 ( -0.270 1.529 -5.981) 6.179 5.053 ( -0.670 -0.244 1.726) 1.868 5.088 ( 0.489 -1.187 -1.555) 2.016 5.329 ( -0.642 -2.619 8.706) 9.114 5.508 ( -1.205 0.435 -9.595) 9.680 5.600 ( 1.788 2.745 4.592) 5.641 5.669 ( 0.800 1.365 -1.178) 1.972 5.804 ( 1.566 0.520 4.127) 4.445 5.924 ( -2.558 -3.464 -6.462) 7.765 12.820 ( 0.067 -0.170 3.020) 3.026 12.844 ( -0.352 0.406 1.431) 1.529 12.847 ( 0.334 0.190 0.643) 0.749 12.879 ( 0.075 -0.168 -2.469) 2.476 12.928 ( 0.416 0.731 -0.831) 1.182 12.932 ( 0.260 0.585 -1.185) 1.346 13.039 ( -0.201 -1.118 0.945) 1.477 13.062 ( -0.228 -0.374 -1.065) 1.151 13.082 ( -0.243 0.101 0.185) 0.322 13.093 ( -0.119 0.249 -0.531) 0.598 13.113 ( -0.006 -0.130 0.350) 0.373 13.125 ( -0.044 -0.359 -0.739) 0.822 17.245 ( -0.588 -1.054 0.488) 1.302 17.259 ( -0.619 -0.839 -0.934) 1.400 17.354 ( 0.033 -0.078 0.046) 0.096 17.357 ( 0.064 -0.246 -0.281) 0.379 17.632 ( -0.708 0.430 2.496) 2.630 17.675 ( 0.180 -1.348 0.903) 1.632 17.695 ( -0.222 0.648 -2.160) 2.266 17.726 ( 0.303 -0.603 -2.638) 2.723 17.868 ( 0.247 1.530 0.659) 1.684 17.879 ( 0.394 1.680 -0.421) 1.776 17.946 ( 0.083 -0.431 0.608) 0.749 17.958 ( -0.241 -0.739 -0.560) 0.958 18.044 ( 1.131 0.965 1.405) 2.045 18.053 ( 0.620 0.758 0.724) 1.218 18.086 ( -0.372 -0.290 1.108) 1.204 18.102 ( -0.320 0.513 -0.925) 1.106 18.127 ( -0.111 -0.460 -0.660) 0.812 18.132 ( 0.082 -0.531 -1.008) 1.142 27.488 ( -0.011 -0.458 0.831) 0.949 27.493 ( -0.093 -0.604 0.297) 0.679 27.563 ( 0.226 1.101 0.518) 1.237 27.573 ( 0.124 1.309 -0.495) 1.404 27.645 ( 0.561 -0.086 0.232) 0.613 27.664 ( -0.817 -1.172 -1.763) 2.269 28.950 ( -0.020 1.138 1.105) 1.586 28.965 ( -0.770 1.884 -0.400) 2.074 29.016 ( 0.764 0.848 0.082) 1.144 29.027 ( 0.509 0.097 -1.173) 1.282 29.139 ( 1.477 -1.478 -0.111) 2.093 29.212 ( -1.928 -4.067 -6.907) 8.244 30.239 ( -1.438 1.256 6.993) 7.249 30.270 ( 1.440 -0.298 4.946) 5.160 30.313 ( 0.135 -2.190 -0.129) 2.198 30.416 ( -0.290 2.932 -6.497) 7.134 33.383 ( 0.070 -0.589 6.781) 6.807 33.403 ( -1.578 -2.311 4.874) 5.620 35.903 ( -0.562 0.106 1.866) 1.952 35.935 ( 0.535 -1.271 -1.226) 1.845 36.130 ( 2.781 3.948 3.294) 5.846 36.187 ( -0.811 3.398 -2.867) 4.520 36.287 ( 0.566 -2.195 1.806) 2.898 36.427 ( -1.823 -2.855 -10.537) 11.068 ======================= Grid point 182 (39/40) ======================= q-point: (-0.50 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 0.981 1.942 8.863) 9.126 1.521 ( 2.938 -5.368 -2.495) 6.609 1.581 ( 4.796 -1.069 4.202) 6.465 1.675 ( -0.980 3.790 -3.482) 5.240 2.102 ( -1.077 -0.698 3.388) 3.623 2.114 ( -2.878 0.705 5.689) 6.415 2.230 ( -0.854 1.986 3.319) 3.961 2.270 ( -1.424 6.602 -0.169) 6.756 2.448 ( -1.314 -0.083 -1.125) 1.731 2.517 ( 1.609 -6.622 -7.270) 9.964 3.040 ( -0.864 0.319 7.798) 7.852 3.118 ( -3.325 -0.298 5.129) 6.120 3.137 ( -0.059 0.203 -1.700) 1.713 3.167 ( 0.288 -1.568 -0.985) 1.874 3.259 ( -1.386 -0.690 0.121) 1.553 3.333 ( -5.144 0.538 -4.238) 6.686 3.375 ( 1.983 -1.986 -1.702) 3.282 3.408 ( 3.559 -0.074 -5.070) 6.195 3.465 ( 0.475 1.975 8.265) 8.511 3.529 ( 1.614 -0.462 2.042) 2.644 3.763 ( -2.070 2.903 3.577) 5.051 3.880 ( -0.933 -0.941 -5.589) 5.744 3.896 ( -0.214 -0.693 3.308) 3.387 3.936 ( 1.261 1.673 -0.689) 2.206 4.010 ( 4.008 -0.713 6.674) 7.818 4.075 ( -0.791 -1.444 1.788) 2.430 4.238 ( -0.885 -1.191 -5.276) 5.480 4.253 ( 1.319 -1.670 -5.965) 6.333 4.374 ( -0.395 0.657 1.197) 1.421 4.422 ( -0.983 0.594 -4.207) 4.361 4.572 ( 0.815 0.906 1.030) 1.596 4.611 ( 1.185 1.233 -0.939) 1.951 4.652 ( 0.604 -0.144 2.426) 2.504 4.758 ( -0.140 0.654 -6.591) 6.625 5.038 ( -0.535 0.491 2.671) 2.768 5.092 ( 1.091 -0.741 -2.674) 2.981 5.326 ( 2.303 -0.671 9.184) 9.492 5.512 ( 0.661 1.122 -9.652) 9.739 5.600 ( -3.328 -0.176 4.252) 5.403 5.670 ( -1.508 -0.040 -1.112) 1.874 5.802 ( -1.346 -1.015 4.405) 4.717 5.925 ( 4.282 0.436 -6.478) 7.777 12.820 ( 0.193 -0.186 3.037) 3.048 12.840 ( -0.480 0.384 1.285) 1.424 12.850 ( -0.113 -0.024 0.769) 0.778 12.879 ( 0.119 -0.152 -2.479) 2.486 12.929 ( -0.882 -0.039 -0.847) 1.224 12.931 ( -0.594 0.107 -1.150) 1.299 13.038 ( 0.995 -0.340 0.950) 1.417 13.064 ( 0.639 -0.115 -1.488) 1.623 13.080 ( -0.197 0.403 0.690) 0.822 13.094 ( -0.065 0.161 -0.498) 0.527 13.113 ( 0.139 -0.051 0.209) 0.256 13.125 ( 0.314 -0.139 -0.723) 0.801 17.245 ( 1.197 -0.013 0.502) 1.298 17.259 ( 1.049 0.112 -0.949) 1.419 17.355 ( 0.122 -0.043 -0.067) 0.145 17.356 ( 0.106 -0.201 -0.170) 0.284 17.632 ( -0.054 0.825 2.524) 2.656 17.675 ( 1.108 -0.818 0.826) 1.606 17.694 ( -0.451 0.505 -2.121) 2.226 17.726 ( 0.368 -0.558 -2.622) 2.706 17.870 ( -1.326 0.514 0.612) 1.548 17.879 ( -1.645 0.489 -0.289) 1.740 17.949 ( 0.111 -0.464 0.149) 0.500 17.953 ( 0.819 0.067 -0.228) 0.852 18.042 ( -1.353 -0.326 1.349) 1.938 18.053 ( -1.175 -0.209 0.497) 1.293 18.086 ( 0.457 0.279 1.504) 1.596 18.116 ( 0.103 0.519 -0.258) 0.589 18.119 ( 0.356 -0.330 -1.441) 1.521 18.129 ( 0.313 -0.355 -0.968) 1.077 27.488 ( 0.383 -0.202 0.881) 0.981 27.493 ( 0.596 -0.243 0.248) 0.690 27.564 ( -0.997 0.318 0.437) 1.134 27.572 ( -1.280 0.590 -0.400) 1.465 27.645 ( -0.201 -0.528 0.212) 0.604 27.665 ( 1.428 0.118 -1.757) 2.267 28.947 ( -1.034 0.714 1.292) 1.803 28.980 ( -0.711 2.304 -1.973) 3.116 29.005 ( -1.254 -1.088 0.823) 1.853 29.021 ( -0.835 -0.362 -0.267) 0.949 29.143 ( 0.644 -1.999 -0.345) 2.128 29.213 ( 4.563 -0.396 -6.939) 8.315 30.235 ( -0.574 1.545 6.803) 6.999 30.280 ( -0.202 -1.218 6.149) 6.272 30.304 ( 1.523 -0.924 -1.094) 2.090 30.418 ( -2.162 1.588 -6.542) 7.071 33.383 ( 0.510 -0.309 6.887) 6.912 33.404 ( 2.755 0.166 4.772) 5.513 35.902 ( 0.068 0.499 2.033) 2.095 35.938 ( 1.064 -1.098 -1.598) 2.211 36.125 ( -4.923 -0.108 3.762) 6.197 36.193 ( -2.599 2.150 -3.472) 4.841 36.285 ( 1.685 -1.617 2.147) 3.173 36.427 ( 3.382 0.146 -10.536) 11.067 ======================= Grid point 187 (40/40) ======================= q-point: ( 0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -1.040 -2.079 0.488) 2.375 1.440 ( 1.040 2.079 0.488) 2.375 1.517 ( -0.000 -0.000 9.287) 9.287 1.704 ( -0.000 -0.000 -8.838) 8.838 2.119 ( -0.863 -1.726 9.523) 9.717 2.119 ( 0.863 1.726 9.523) 9.717 2.285 ( 0.000 -0.000 8.827) 8.827 2.396 ( -1.945 -3.891 -7.324) 8.518 2.396 ( 1.945 3.891 -7.324) 8.518 2.440 ( 0.000 0.000 -5.376) 5.376 3.064 ( 0.000 -0.000 7.700) 7.700 3.135 ( -0.225 -0.450 -1.133) 1.239 3.135 ( 0.225 0.450 -1.133) 1.239 3.155 ( 0.000 -0.000 4.464) 4.464 3.270 ( -0.000 -0.000 -0.204) 0.204 3.351 ( -0.642 -1.284 -2.426) 2.819 3.351 ( 0.642 1.284 -2.426) 2.819 3.420 ( 0.000 -0.000 -7.058) 7.058 3.479 ( -0.361 -0.722 6.746) 6.794 3.479 ( 0.361 0.722 6.746) 6.794 3.850 ( -1.601 -3.201 3.002) 4.671 3.850 ( 1.600 3.201 3.002) 4.671 3.909 ( -1.436 -2.872 1.101) 3.394 3.909 ( 1.436 2.872 1.101) 3.394 3.963 ( -0.000 -0.000 0.283) 0.283 4.065 ( -0.000 -0.000 -7.899) 7.899 4.231 ( -0.049 -0.098 -2.106) 2.109 4.231 ( 0.049 0.098 -2.106) 2.109 4.414 ( -0.737 -1.475 -1.286) 2.091 4.414 ( 0.737 1.475 -1.286) 2.091 4.586 ( -0.580 -1.161 -1.619) 2.075 4.586 ( 0.580 1.161 -1.619) 2.075 4.654 ( -0.000 -0.000 5.601) 5.601 4.765 ( 0.000 -0.000 -5.615) 5.615 5.063 ( -0.613 -1.226 -0.168) 1.381 5.063 ( 0.613 1.226 -0.168) 1.381 5.298 ( -0.000 -0.000 9.818) 9.818 5.513 ( -0.000 -0.000 -12.334) 12.334 5.656 ( -1.003 -2.007 4.238) 4.795 5.656 ( 1.003 2.007 4.238) 4.795 5.848 ( -1.570 -3.140 -2.916) 4.564 5.848 ( 1.570 3.140 -2.916) 4.564 12.818 ( -0.000 -0.000 3.338) 3.338 12.849 ( -0.073 -0.147 0.968) 0.982 12.849 ( 0.073 0.147 0.968) 0.982 12.877 ( 0.000 -0.000 -2.616) 2.616 12.938 ( -0.021 -0.043 -1.024) 1.025 12.938 ( 0.021 0.043 -1.024) 1.025 13.025 ( -0.000 -0.000 1.154) 1.154 13.056 ( -0.000 -0.000 -1.897) 1.897 13.090 ( -0.211 -0.423 0.597) 0.762 13.090 ( 0.211 0.423 0.597) 0.762 13.116 ( -0.181 -0.362 -0.644) 0.761 13.116 ( 0.181 0.362 -0.644) 0.761 17.233 ( -0.000 -0.000 0.536) 0.536 17.250 ( -0.000 -0.000 -1.120) 1.120 17.354 ( -0.028 -0.056 -0.079) 0.101 17.354 ( 0.028 0.056 -0.079) 0.101 17.649 ( -0.502 -1.003 1.808) 2.127 17.649 ( 0.502 1.003 1.808) 2.127 17.711 ( -0.373 -0.746 -2.621) 2.750 17.711 ( 0.373 0.746 -2.621) 2.750 17.887 ( -0.000 -0.000 0.842) 0.842 17.902 ( -0.000 -0.000 -0.644) 0.644 17.943 ( -0.098 -0.196 0.122) 0.251 17.943 ( 0.098 0.196 0.122) 0.251 18.059 ( -0.139 -0.278 1.504) 1.535 18.059 ( 0.139 0.278 1.504) 1.535 18.084 ( 0.000 -0.000 1.490) 1.490 18.114 ( 0.000 0.000 -1.620) 1.620 18.119 ( -0.157 -0.314 -1.080) 1.136 18.119 ( 0.157 0.314 -1.080) 1.136 27.484 ( -0.066 -0.132 0.559) 0.578 27.484 ( 0.066 0.132 0.559) 0.578 27.577 ( -0.000 -0.000 0.745) 0.745 27.592 ( -0.000 -0.000 -0.820) 0.820 27.645 ( -0.182 -0.365 -0.699) 0.809 27.645 ( 0.182 0.365 -0.699) 0.809 28.964 ( -0.000 -0.000 1.825) 1.825 29.012 ( -0.000 -0.000 -2.986) 2.986 29.020 ( -0.377 -0.753 1.346) 1.587 29.020 ( 0.377 0.753 1.346) 1.587 29.137 ( -0.987 -1.974 -4.435) 4.953 29.137 ( 0.987 1.974 -4.435) 4.953 30.270 ( -0.525 -1.050 1.224) 1.696 30.270 ( 0.525 1.050 1.224) 1.696 30.272 ( -0.000 0.000 10.720) 10.720 30.450 ( -0.000 -0.000 -7.930) 7.930 33.377 ( -0.091 -0.183 6.030) 6.034 33.377 ( 0.091 0.183 6.030) 6.034 35.912 ( -0.377 -0.754 0.486) 0.974 35.912 ( 0.377 0.754 0.486) 0.974 36.189 ( -0.000 -0.000 9.105) 9.105 36.241 ( -0.560 -1.120 -3.186) 3.423 36.241 ( 0.560 1.120 -3.186) 3.423 36.386 ( -0.000 -0.000 -11.547) 11.547 =================== 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 3/31104 10.0 15.027 15.027 40.606 -0.000 -0.000 0.000 3/31104 20.0 4.082 4.082 11.830 0.000 -0.000 0.000 3/31104 30.0 2.117 2.117 5.953 0.000 -0.000 0.000 3/31104 40.0 1.370 1.370 3.854 0.000 -0.000 0.000 3/31104 50.0 1.006 1.006 2.849 0.000 -0.000 0.000 3/31104 60.0 0.798 0.798 2.274 0.000 -0.000 0.000 3/31104 70.0 0.665 0.665 1.904 0.000 -0.000 0.000 3/31104 80.0 0.572 0.572 1.644 0.000 -0.000 0.000 3/31104 90.0 0.503 0.503 1.452 0.000 -0.000 0.000 3/31104 100.0 0.450 0.450 1.302 0.000 -0.000 0.000 3/31104 110.0 0.407 0.407 1.182 0.000 -0.000 0.000 3/31104 120.0 0.373 0.373 1.083 0.000 -0.000 0.000 3/31104 130.0 0.344 0.344 1.001 0.000 -0.000 0.000 3/31104 140.0 0.319 0.319 0.931 0.000 -0.000 0.000 3/31104 150.0 0.298 0.298 0.870 0.000 -0.000 0.000 3/31104 160.0 0.279 0.279 0.818 0.000 -0.000 0.000 3/31104 170.0 0.263 0.263 0.772 0.000 -0.000 0.000 3/31104 180.0 0.249 0.249 0.731 0.000 -0.000 0.000 3/31104 190.0 0.237 0.237 0.695 0.000 -0.000 0.000 3/31104 200.0 0.225 0.225 0.663 0.000 -0.000 0.000 3/31104 210.0 0.215 0.215 0.634 0.000 -0.000 0.000 3/31104 220.0 0.206 0.206 0.609 0.000 -0.000 0.000 3/31104 230.0 0.198 0.198 0.586 0.000 -0.000 0.000 3/31104 240.0 0.191 0.191 0.565 0.000 -0.000 0.000 3/31104 250.0 0.184 0.184 0.545 0.000 -0.000 0.000 3/31104 260.0 0.178 0.178 0.528 0.000 -0.000 0.000 3/31104 270.0 0.172 0.172 0.512 0.000 -0.000 0.000 3/31104 280.0 0.167 0.167 0.498 0.000 -0.000 0.000 3/31104 290.0 0.162 0.162 0.484 0.000 -0.000 0.000 3/31104 300.0 0.157 0.157 0.472 0.000 -0.000 0.000 3/31104 310.0 0.153 0.153 0.461 0.000 -0.000 0.000 3/31104 320.0 0.149 0.149 0.450 0.000 -0.000 0.000 3/31104 330.0 0.145 0.145 0.440 0.000 -0.000 0.000 3/31104 340.0 0.142 0.142 0.431 0.000 -0.000 0.000 3/31104 350.0 0.138 0.138 0.422 0.000 -0.000 0.000 3/31104 360.0 0.135 0.135 0.414 0.000 -0.000 0.000 3/31104 370.0 0.132 0.132 0.406 0.000 -0.000 0.000 3/31104 380.0 0.130 0.130 0.399 0.000 -0.000 0.000 3/31104 390.0 0.127 0.127 0.392 0.000 -0.000 0.000 3/31104 400.0 0.124 0.124 0.386 0.000 -0.000 0.000 3/31104 410.0 0.122 0.122 0.379 0.000 -0.000 0.000 3/31104 420.0 0.120 0.120 0.373 0.000 -0.000 0.000 3/31104 430.0 0.118 0.118 0.368 0.000 -0.000 0.000 3/31104 440.0 0.116 0.116 0.362 0.000 -0.000 0.000 3/31104 450.0 0.114 0.114 0.357 0.000 -0.000 0.000 3/31104 460.0 0.112 0.112 0.352 0.000 -0.000 0.000 3/31104 470.0 0.110 0.110 0.347 0.000 -0.000 0.000 3/31104 480.0 0.108 0.108 0.342 0.000 -0.000 0.000 3/31104 490.0 0.106 0.106 0.338 0.000 -0.000 0.000 3/31104 500.0 0.105 0.105 0.333 0.000 -0.000 0.000 3/31104 510.0 0.103 0.103 0.329 0.000 -0.000 0.000 3/31104 520.0 0.101 0.101 0.325 0.000 -0.000 0.000 3/31104 530.0 0.100 0.100 0.321 0.000 -0.000 0.000 3/31104 540.0 0.098 0.098 0.317 0.000 -0.000 0.000 3/31104 550.0 0.097 0.097 0.313 0.000 -0.000 0.000 3/31104 560.0 0.096 0.096 0.310 0.000 -0.000 0.000 3/31104 570.0 0.094 0.094 0.306 0.000 -0.000 0.000 3/31104 580.0 0.093 0.093 0.302 0.000 -0.000 0.000 3/31104 590.0 0.092 0.092 0.299 0.000 -0.000 0.000 3/31104 600.0 0.091 0.091 0.296 0.000 -0.000 0.000 3/31104 610.0 0.089 0.089 0.292 0.000 -0.000 0.000 3/31104 620.0 0.088 0.088 0.289 0.000 -0.000 0.000 3/31104 630.0 0.087 0.087 0.286 0.000 -0.000 0.000 3/31104 640.0 0.086 0.086 0.283 0.000 -0.000 0.000 3/31104 650.0 0.085 0.085 0.280 0.000 -0.000 0.000 3/31104 660.0 0.084 0.084 0.277 0.000 -0.000 0.000 3/31104 670.0 0.083 0.083 0.274 0.000 -0.000 0.000 3/31104 680.0 0.082 0.082 0.271 0.000 -0.000 0.000 3/31104 690.0 0.081 0.081 0.269 0.000 -0.000 0.000 3/31104 700.0 0.080 0.080 0.266 0.000 -0.000 0.000 3/31104 710.0 0.079 0.079 0.263 0.000 -0.000 0.000 3/31104 720.0 0.078 0.078 0.261 0.000 -0.000 0.000 3/31104 730.0 0.077 0.077 0.258 0.000 -0.000 0.000 3/31104 740.0 0.077 0.077 0.256 0.000 -0.000 0.000 3/31104 750.0 0.076 0.076 0.253 0.000 -0.000 0.000 3/31104 760.0 0.075 0.075 0.251 0.000 -0.000 0.000 3/31104 770.0 0.074 0.074 0.249 0.000 -0.000 0.000 3/31104 780.0 0.073 0.073 0.246 0.000 -0.000 0.000 3/31104 790.0 0.073 0.073 0.244 0.000 -0.000 0.000 3/31104 800.0 0.072 0.072 0.242 0.000 -0.000 0.000 3/31104 810.0 0.071 0.071 0.239 0.000 -0.000 0.000 3/31104 820.0 0.070 0.070 0.237 0.000 -0.000 0.000 3/31104 830.0 0.070 0.070 0.235 0.000 -0.000 0.000 3/31104 840.0 0.069 0.069 0.233 0.000 -0.000 0.000 3/31104 850.0 0.068 0.068 0.231 0.000 -0.000 0.000 3/31104 860.0 0.068 0.068 0.229 0.000 -0.000 0.000 3/31104 870.0 0.067 0.067 0.227 0.000 -0.000 0.000 3/31104 880.0 0.066 0.066 0.225 0.000 -0.000 0.000 3/31104 890.0 0.066 0.066 0.223 0.000 -0.000 0.000 3/31104 900.0 0.065 0.065 0.221 0.000 -0.000 0.000 3/31104 910.0 0.065 0.065 0.219 0.000 -0.000 0.000 3/31104 920.0 0.064 0.064 0.218 0.000 -0.000 0.000 3/31104 930.0 0.063 0.063 0.216 0.000 -0.000 0.000 3/31104 940.0 0.063 0.063 0.214 0.000 -0.000 0.000 3/31104 950.0 0.062 0.062 0.212 0.000 -0.000 0.000 3/31104 960.0 0.062 0.062 0.211 0.000 -0.000 0.000 3/31104 970.0 0.061 0.061 0.209 0.000 -0.000 0.000 3/31104 980.0 0.061 0.061 0.207 0.000 -0.000 0.000 3/31104 990.0 0.060 0.060 0.206 0.000 -0.000 0.000 3/31104 1000.0 0.060 0.060 0.204 0.000 -0.000 0.000 3/31104 Thermal conductivity related properties were written into "kappa-m669.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:30:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|