----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:29:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.951328000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.951328000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.003576590000000 Atomic positions (fractional): *1 Be 0.68735034513596 0.68735034513596 0.50000000000000 9.012 2 Be 0.31264965486404 0.31264965486404 0.50000000000000 9.012 3 Be 0.81264965486404 0.18735034513596 0.00000000000000 9.012 4 Be 0.18735034513596 0.81264965486404 0.00000000000000 9.012 *5 O 0.22584837025460 0.22584837025460 0.36189231911284 15.999 6 O 0.27415162974540 0.72584837025460 0.86189231911284 15.999 7 O 0.77415162974540 0.77415162974540 0.63810768088716 15.999 8 O 0.72584837025460 0.27415162974540 0.13810768088716 15.999 9 O 0.27415162974540 0.72584837025460 0.13810768088716 15.999 10 O 0.22584837025460 0.22584837025460 0.63810768088716 15.999 11 O 0.77415162974540 0.77415162974540 0.36189231911284 15.999 *12 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 13 O 0.72584837025460 0.27415162974540 0.86189231911284 15.999 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 *15 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 16 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 17 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 18 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 *19 Na 0.00000000000000 0.00000000000000 0.22566596498619 22.990 20 Na 0.50000000000000 0.50000000000000 0.72566596498619 22.990 21 Na 0.50000000000000 0.50000000000000 0.27433403501381 22.990 22 Na 0.00000000000000 0.00000000000000 0.77433403501381 22.990 *23 K 0.31952090927513 0.31952090927513 0.00000000000000 39.098 24 K 0.18047909072487 0.81952090927513 0.50000000000000 39.098 25 K 0.81952090927513 0.18047909072487 0.50000000000000 39.098 26 K 0.68047909072487 0.68047909072487 0.00000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.951328000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.951328000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.003576590000000 Atomic positions (fractional): *1 Be 0.68735034513596 0.68735034513596 0.50000000000000 9.012 > 1 2 Be 0.31264965486404 0.31264965486404 0.50000000000000 9.012 > 2 3 Be 0.81264965486404 0.18735034513596 0.00000000000000 9.012 > 3 4 Be 0.18735034513596 0.81264965486404 0.00000000000000 9.012 > 4 *5 O 0.22584837025460 0.22584837025460 0.36189231911284 15.999 > 5 6 O 0.27415162974540 0.72584837025460 0.86189231911284 15.999 > 6 7 O 0.77415162974540 0.77415162974540 0.63810768088716 15.999 > 7 8 O 0.72584837025460 0.27415162974540 0.13810768088716 15.999 > 8 9 O 0.27415162974540 0.72584837025460 0.13810768088716 15.999 > 9 10 O 0.22584837025460 0.22584837025460 0.63810768088716 15.999 > 10 11 O 0.77415162974540 0.77415162974540 0.36189231911284 15.999 > 11 *12 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 12 13 O 0.72584837025460 0.27415162974540 0.86189231911284 15.999 > 13 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 14 *15 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 15 16 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 16 17 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 17 18 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 18 *19 Na 0.00000000000000 0.00000000000000 0.22566596498619 22.990 > 19 20 Na 0.50000000000000 0.50000000000000 0.72566596498619 22.990 > 20 21 Na 0.50000000000000 0.50000000000000 0.27433403501381 22.990 > 21 22 Na 0.00000000000000 0.00000000000000 0.77433403501381 22.990 > 22 *23 K 0.31952090927513 0.31952090927513 0.00000000000000 39.098 > 23 24 K 0.18047909072487 0.81952090927513 0.50000000000000 39.098 > 24 25 K 0.81952090927513 0.18047909072487 0.50000000000000 39.098 > 25 26 K 0.68047909072487 0.68047909072487 0.00000000000000 39.098 > 26 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.902656000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.902656000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.003576590000000 Atomic positions (fractional): *1 Be 0.34367517256798 0.34367517256798 0.50000000000000 9.012 > 1 2 Be 0.84367517256798 0.34367517256798 0.50000000000000 9.012 > 1 3 Be 0.34367517256798 0.84367517256798 0.50000000000000 9.012 > 1 4 Be 0.84367517256798 0.84367517256798 0.50000000000000 9.012 > 1 5 Be 0.15632482743202 0.15632482743202 0.50000000000000 9.012 > 2 6 Be 0.65632482743202 0.15632482743202 0.50000000000000 9.012 > 2 7 Be 0.15632482743202 0.65632482743202 0.50000000000000 9.012 > 2 8 Be 0.65632482743202 0.65632482743202 0.50000000000000 9.012 > 2 9 Be 0.40632482743202 0.09367517256798 0.00000000000000 9.012 > 3 10 Be 0.90632482743202 0.09367517256798 0.00000000000000 9.012 > 3 11 Be 0.40632482743202 0.59367517256798 0.00000000000000 9.012 > 3 12 Be 0.90632482743202 0.59367517256798 0.00000000000000 9.012 > 3 13 Be 0.09367517256798 0.40632482743202 0.00000000000000 9.012 > 4 14 Be 0.59367517256798 0.40632482743202 0.00000000000000 9.012 > 4 15 Be 0.09367517256798 0.90632482743202 0.00000000000000 9.012 > 4 16 Be 0.59367517256798 0.90632482743202 0.00000000000000 9.012 > 4 *17 O 0.11292418512730 0.11292418512730 0.36189231911284 15.999 > 5 18 O 0.61292418512730 0.11292418512730 0.36189231911284 15.999 > 5 19 O 0.11292418512730 0.61292418512730 0.36189231911284 15.999 > 5 20 O 0.61292418512730 0.61292418512730 0.36189231911284 15.999 > 5 21 O 0.13707581487270 0.36292418512730 0.86189231911284 15.999 > 6 22 O 0.63707581487270 0.36292418512730 0.86189231911284 15.999 > 6 23 O 0.13707581487270 0.86292418512730 0.86189231911284 15.999 > 6 24 O 0.63707581487270 0.86292418512730 0.86189231911284 15.999 > 6 25 O 0.38707581487270 0.38707581487270 0.63810768088716 15.999 > 7 26 O 0.88707581487270 0.38707581487270 0.63810768088716 15.999 > 7 27 O 0.38707581487270 0.88707581487270 0.63810768088716 15.999 > 7 28 O 0.88707581487270 0.88707581487270 0.63810768088716 15.999 > 7 29 O 0.36292418512730 0.13707581487270 0.13810768088716 15.999 > 8 30 O 0.86292418512730 0.13707581487270 0.13810768088716 15.999 > 8 31 O 0.36292418512730 0.63707581487270 0.13810768088716 15.999 > 8 32 O 0.86292418512730 0.63707581487270 0.13810768088716 15.999 > 8 33 O 0.13707581487270 0.36292418512730 0.13810768088716 15.999 > 9 34 O 0.63707581487270 0.36292418512730 0.13810768088716 15.999 > 9 35 O 0.13707581487270 0.86292418512730 0.13810768088716 15.999 > 9 36 O 0.63707581487270 0.86292418512730 0.13810768088716 15.999 > 9 37 O 0.11292418512730 0.11292418512730 0.63810768088716 15.999 > 10 38 O 0.61292418512730 0.11292418512730 0.63810768088716 15.999 > 10 39 O 0.11292418512730 0.61292418512730 0.63810768088716 15.999 > 10 40 O 0.61292418512730 0.61292418512730 0.63810768088716 15.999 > 10 41 O 0.38707581487270 0.38707581487270 0.36189231911284 15.999 > 11 42 O 0.88707581487270 0.38707581487270 0.36189231911284 15.999 > 11 43 O 0.38707581487270 0.88707581487270 0.36189231911284 15.999 > 11 44 O 0.88707581487270 0.88707581487270 0.36189231911284 15.999 > 11 *45 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 12 46 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 12 47 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 12 48 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 12 49 O 0.36292418512730 0.13707581487270 0.86189231911284 15.999 > 13 50 O 0.86292418512730 0.13707581487270 0.86189231911284 15.999 > 13 51 O 0.36292418512730 0.63707581487270 0.86189231911284 15.999 > 13 52 O 0.86292418512730 0.63707581487270 0.86189231911284 15.999 > 13 53 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 14 54 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 14 55 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 14 56 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 14 *57 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 15 58 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 15 59 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 15 60 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 15 61 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 16 62 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 16 63 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 16 64 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 16 65 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 17 66 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 17 67 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 17 68 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 17 69 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 18 70 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 18 71 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 18 72 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 18 *73 Na 0.00000000000000 0.00000000000000 0.22566596498619 22.990 > 19 74 Na 0.50000000000000 0.00000000000000 0.22566596498619 22.990 > 19 75 Na 0.00000000000000 0.50000000000000 0.22566596498619 22.990 > 19 76 Na 0.50000000000000 0.50000000000000 0.22566596498619 22.990 > 19 77 Na 0.25000000000000 0.25000000000000 0.72566596498619 22.990 > 20 78 Na 0.75000000000000 0.25000000000000 0.72566596498619 22.990 > 20 79 Na 0.25000000000000 0.75000000000000 0.72566596498619 22.990 > 20 80 Na 0.75000000000000 0.75000000000000 0.72566596498619 22.990 > 20 81 Na 0.25000000000000 0.25000000000000 0.27433403501381 22.990 > 21 82 Na 0.75000000000000 0.25000000000000 0.27433403501381 22.990 > 21 83 Na 0.25000000000000 0.75000000000000 0.27433403501381 22.990 > 21 84 Na 0.75000000000000 0.75000000000000 0.27433403501381 22.990 > 21 85 Na 0.00000000000000 0.00000000000000 0.77433403501381 22.990 > 22 86 Na 0.50000000000000 0.00000000000000 0.77433403501381 22.990 > 22 87 Na 0.00000000000000 0.50000000000000 0.77433403501381 22.990 > 22 88 Na 0.50000000000000 0.50000000000000 0.77433403501381 22.990 > 22 *89 K 0.15976045463756 0.15976045463756 0.00000000000000 39.098 > 23 90 K 0.65976045463756 0.15976045463756 0.00000000000000 39.098 > 23 91 K 0.15976045463756 0.65976045463756 0.00000000000000 39.098 > 23 92 K 0.65976045463756 0.65976045463756 0.00000000000000 39.098 > 23 93 K 0.09023954536244 0.40976045463756 0.50000000000000 39.098 > 24 94 K 0.59023954536244 0.40976045463756 0.50000000000000 39.098 > 24 95 K 0.09023954536244 0.90976045463756 0.50000000000000 39.098 > 24 96 K 0.59023954536244 0.90976045463756 0.50000000000000 39.098 > 24 97 K 0.40976045463756 0.09023954536244 0.50000000000000 39.098 > 25 98 K 0.90976045463756 0.09023954536244 0.50000000000000 39.098 > 25 99 K 0.40976045463756 0.59023954536244 0.50000000000000 39.098 > 25 100 K 0.90976045463756 0.59023954536244 0.50000000000000 39.098 > 25 101 K 0.34023954536244 0.34023954536244 0.00000000000000 39.098 > 26 102 K 0.84023954536244 0.34023954536244 0.00000000000000 39.098 > 26 103 K 0.34023954536244 0.84023954536244 0.00000000000000 39.098 > 26 104 K 0.84023954536244 0.84023954536244 0.00000000000000 39.098 > 26 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8486370 0.0000000 0.0000000 0.0000000 2.8486370 0.0000000 0.0000000 0.0000000 2.8587856 -------------------------- Born effective charges -------------------------- 1 Be 1.1266504 0.7560619 0.0000000 0.7560619 1.1266504 -0.0000000 0.0000000 -0.0000000 1.7775819 2 Be 1.1266504 0.7560619 0.0000000 0.7560619 1.1266504 -0.0000000 0.0000000 -0.0000000 1.7775819 3 Be 1.1266504 -0.7560619 0.0000000 -0.7560619 1.1266504 -0.0000000 0.0000000 -0.0000000 1.7775819 4 Be 1.1266504 -0.7560619 0.0000000 -0.7560619 1.1266504 -0.0000000 0.0000000 -0.0000000 1.7775819 5 O -1.6239377 -0.1584933 -0.1463506 -0.1584933 -1.6239377 -0.1463506 -0.1439397 -0.1439397 -2.0564678 6 O -1.6239377 0.1584933 0.1463506 0.1584933 -1.6239377 -0.1463506 0.1439397 -0.1439397 -2.0564678 7 O -1.6239377 -0.1584933 -0.1463506 -0.1584933 -1.6239377 -0.1463506 -0.1439397 -0.1439397 -2.0564678 8 O -1.6239377 0.1584933 0.1463506 0.1584933 -1.6239377 -0.1463506 0.1439397 -0.1439397 -2.0564678 9 O -1.6239377 0.1584933 -0.1463506 0.1584933 -1.6239377 0.1463506 -0.1439397 0.1439397 -2.0564678 10 O -1.6239377 -0.1584933 0.1463506 -0.1584933 -1.6239377 0.1463506 0.1439397 0.1439397 -2.0564678 11 O -1.6239377 -0.1584933 0.1463506 -0.1584933 -1.6239377 0.1463506 0.1439397 0.1439397 -2.0564678 12 O -1.9579818 0.7701947 0.0000000 0.7701947 -1.9579818 -0.0000000 0.0000000 -0.0000000 -1.3315614 13 O -1.6239377 0.1584933 -0.1463506 0.1584933 -1.6239377 0.1463506 -0.1439397 0.1439397 -2.0564678 14 O -1.9579818 -0.7701947 0.0000000 -0.7701947 -1.9579818 -0.0000000 0.0000000 -0.0000000 -1.3315614 15 Na 1.0043216 0.0196941 0.0000000 -0.0196941 1.0043216 -0.0000000 0.0000000 -0.0000000 0.9757255 16 Na 1.0043216 0.0196941 0.0000000 -0.0196941 1.0043216 -0.0000000 0.0000000 -0.0000000 0.9757255 17 Na 1.0043216 -0.0196941 0.0000000 0.0196941 1.0043216 -0.0000000 0.0000000 -0.0000000 0.9757255 18 Na 1.0043216 -0.0196941 0.0000000 0.0196941 1.0043216 -0.0000000 0.0000000 -0.0000000 0.9757255 19 Na 0.9112262 -0.0232381 0.0000000 -0.0232381 0.9112262 -0.0000000 0.0000000 -0.0000000 1.0135156 20 Na 0.9112262 0.0232381 0.0000000 0.0232381 0.9112262 -0.0000000 0.0000000 -0.0000000 1.0135156 21 Na 0.9112262 0.0232381 0.0000000 0.0232381 0.9112262 -0.0000000 0.0000000 -0.0000000 1.0135156 22 Na 0.9112262 -0.0232381 0.0000000 -0.0232381 0.9112262 -0.0000000 0.0000000 -0.0000000 1.0135156 23 K 1.1846681 0.0729004 0.0000000 0.0729004 1.1846681 -0.0000000 0.0000000 -0.0000000 1.0118934 24 K 1.1846681 -0.0729004 0.0000000 -0.0729004 1.1846681 -0.0000000 0.0000000 -0.0000000 1.0118934 25 K 1.1846681 -0.0729004 0.0000000 -0.0729004 1.1846681 -0.0000000 0.0000000 -0.0000000 1.0118934 26 K 1.1846681 0.0729004 0.0000000 0.0729004 1.1846681 -0.0000000 0.0000000 -0.0000000 1.0118934 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 866 Number of blocks in projector: 866 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 227 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 212 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (866, 846), data: False |-- (151, 145), data: True |-- (212, 206), data: True |-- (227, 221), data: True |-- (276, 274), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 0.735 Solver_block: 200 / 240 - Time: 0.750 Solver_block: 240 / 240 - Time: 0.348 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.851 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 866 Number of blocks in projector: 866 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 227 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 212 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (866, 846), data: False |-- (151, 145), data: True |-- (212, 206), data: True |-- (227, 221), data: True |-- (276, 274), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:29:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:29:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.951328000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.951328000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.003576590000000 Atomic positions (fractional): 1 Be 0.68735034513596 0.68735034513596 0.50000000000000 9.012 2 Be 0.31264965486404 0.31264965486404 0.50000000000000 9.012 3 Be 0.81264965486404 0.18735034513596 0.00000000000000 9.012 4 Be 0.18735034513596 0.81264965486404 0.00000000000000 9.012 5 O 0.22584837025460 0.22584837025460 0.36189231911284 15.999 6 O 0.27415162974540 0.72584837025460 0.86189231911284 15.999 7 O 0.77415162974540 0.77415162974540 0.63810768088716 15.999 8 O 0.72584837025460 0.27415162974540 0.13810768088716 15.999 9 O 0.27415162974540 0.72584837025460 0.13810768088716 15.999 10 O 0.22584837025460 0.22584837025460 0.63810768088716 15.999 11 O 0.77415162974540 0.77415162974540 0.36189231911284 15.999 12 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 13 O 0.72584837025460 0.27415162974540 0.86189231911284 15.999 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 15 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 16 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 17 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 18 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 19 Na 0.00000000000000 0.00000000000000 0.22566596498619 22.990 20 Na 0.50000000000000 0.50000000000000 0.72566596498619 22.990 21 Na 0.50000000000000 0.50000000000000 0.27433403501381 22.990 22 Na 0.00000000000000 0.00000000000000 0.77433403501381 22.990 23 K 0.31952090927513 0.31952090927513 0.00000000000000 39.098 24 K 0.18047909072487 0.81952090927513 0.50000000000000 39.098 25 K 0.81952090927513 0.18047909072487 0.50000000000000 39.098 26 K 0.68047909072487 0.68047909072487 0.00000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.902656000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.902656000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.003576590000000 Atomic positions (fractional): 1 Be 0.34367517256798 0.34367517256798 0.50000000000000 9.012 > 1 2 Be 0.84367517256798 0.34367517256798 0.50000000000000 9.012 > 1 3 Be 0.34367517256798 0.84367517256798 0.50000000000000 9.012 > 1 4 Be 0.84367517256798 0.84367517256798 0.50000000000000 9.012 > 1 5 Be 0.15632482743202 0.15632482743202 0.50000000000000 9.012 > 5 6 Be 0.65632482743202 0.15632482743202 0.50000000000000 9.012 > 5 7 Be 0.15632482743202 0.65632482743202 0.50000000000000 9.012 > 5 8 Be 0.65632482743202 0.65632482743202 0.50000000000000 9.012 > 5 9 Be 0.40632482743202 0.09367517256798 0.00000000000000 9.012 > 9 10 Be 0.90632482743202 0.09367517256798 0.00000000000000 9.012 > 9 11 Be 0.40632482743202 0.59367517256798 0.00000000000000 9.012 > 9 12 Be 0.90632482743202 0.59367517256798 0.00000000000000 9.012 > 9 13 Be 0.09367517256798 0.40632482743202 0.00000000000000 9.012 > 13 14 Be 0.59367517256798 0.40632482743202 0.00000000000000 9.012 > 13 15 Be 0.09367517256798 0.90632482743202 0.00000000000000 9.012 > 13 16 Be 0.59367517256798 0.90632482743202 0.00000000000000 9.012 > 13 17 O 0.11292418512730 0.11292418512730 0.36189231911284 15.999 > 17 18 O 0.61292418512730 0.11292418512730 0.36189231911284 15.999 > 17 19 O 0.11292418512730 0.61292418512730 0.36189231911284 15.999 > 17 20 O 0.61292418512730 0.61292418512730 0.36189231911284 15.999 > 17 21 O 0.13707581487270 0.36292418512730 0.86189231911284 15.999 > 21 22 O 0.63707581487270 0.36292418512730 0.86189231911284 15.999 > 21 23 O 0.13707581487270 0.86292418512730 0.86189231911284 15.999 > 21 24 O 0.63707581487270 0.86292418512730 0.86189231911284 15.999 > 21 25 O 0.38707581487270 0.38707581487270 0.63810768088716 15.999 > 25 26 O 0.88707581487270 0.38707581487270 0.63810768088716 15.999 > 25 27 O 0.38707581487270 0.88707581487270 0.63810768088716 15.999 > 25 28 O 0.88707581487270 0.88707581487270 0.63810768088716 15.999 > 25 29 O 0.36292418512730 0.13707581487270 0.13810768088716 15.999 > 29 30 O 0.86292418512730 0.13707581487270 0.13810768088716 15.999 > 29 31 O 0.36292418512730 0.63707581487270 0.13810768088716 15.999 > 29 32 O 0.86292418512730 0.63707581487270 0.13810768088716 15.999 > 29 33 O 0.13707581487270 0.36292418512730 0.13810768088716 15.999 > 33 34 O 0.63707581487270 0.36292418512730 0.13810768088716 15.999 > 33 35 O 0.13707581487270 0.86292418512730 0.13810768088716 15.999 > 33 36 O 0.63707581487270 0.86292418512730 0.13810768088716 15.999 > 33 37 O 0.11292418512730 0.11292418512730 0.63810768088716 15.999 > 37 38 O 0.61292418512730 0.11292418512730 0.63810768088716 15.999 > 37 39 O 0.11292418512730 0.61292418512730 0.63810768088716 15.999 > 37 40 O 0.61292418512730 0.61292418512730 0.63810768088716 15.999 > 37 41 O 0.38707581487270 0.38707581487270 0.36189231911284 15.999 > 41 42 O 0.88707581487270 0.38707581487270 0.36189231911284 15.999 > 41 43 O 0.38707581487270 0.88707581487270 0.36189231911284 15.999 > 41 44 O 0.88707581487270 0.88707581487270 0.36189231911284 15.999 > 41 45 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 45 46 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 45 47 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 45 48 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 45 49 O 0.36292418512730 0.13707581487270 0.86189231911284 15.999 > 49 50 O 0.86292418512730 0.13707581487270 0.86189231911284 15.999 > 49 51 O 0.36292418512730 0.63707581487270 0.86189231911284 15.999 > 49 52 O 0.86292418512730 0.63707581487270 0.86189231911284 15.999 > 49 53 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 53 54 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 53 55 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 53 56 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 53 57 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 57 58 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 57 59 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 57 60 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 57 61 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 61 62 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 61 63 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 61 64 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 61 65 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 65 66 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 65 67 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 65 68 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 65 69 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 69 70 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 69 71 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 69 72 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 69 73 Na 0.00000000000000 0.00000000000000 0.22566596498619 22.990 > 73 74 Na 0.50000000000000 0.00000000000000 0.22566596498619 22.990 > 73 75 Na 0.00000000000000 0.50000000000000 0.22566596498619 22.990 > 73 76 Na 0.50000000000000 0.50000000000000 0.22566596498619 22.990 > 73 77 Na 0.25000000000000 0.25000000000000 0.72566596498619 22.990 > 77 78 Na 0.75000000000000 0.25000000000000 0.72566596498619 22.990 > 77 79 Na 0.25000000000000 0.75000000000000 0.72566596498619 22.990 > 77 80 Na 0.75000000000000 0.75000000000000 0.72566596498619 22.990 > 77 81 Na 0.25000000000000 0.25000000000000 0.27433403501381 22.990 > 81 82 Na 0.75000000000000 0.25000000000000 0.27433403501381 22.990 > 81 83 Na 0.25000000000000 0.75000000000000 0.27433403501381 22.990 > 81 84 Na 0.75000000000000 0.75000000000000 0.27433403501381 22.990 > 81 85 Na 0.00000000000000 0.00000000000000 0.77433403501381 22.990 > 85 86 Na 0.50000000000000 0.00000000000000 0.77433403501381 22.990 > 85 87 Na 0.00000000000000 0.50000000000000 0.77433403501381 22.990 > 85 88 Na 0.50000000000000 0.50000000000000 0.77433403501381 22.990 > 85 89 K 0.15976045463756 0.15976045463756 0.00000000000000 39.098 > 89 90 K 0.65976045463756 0.15976045463756 0.00000000000000 39.098 > 89 91 K 0.15976045463756 0.65976045463756 0.00000000000000 39.098 > 89 92 K 0.65976045463756 0.65976045463756 0.00000000000000 39.098 > 89 93 K 0.09023954536244 0.40976045463756 0.50000000000000 39.098 > 93 94 K 0.59023954536244 0.40976045463756 0.50000000000000 39.098 > 93 95 K 0.09023954536244 0.90976045463756 0.50000000000000 39.098 > 93 96 K 0.59023954536244 0.90976045463756 0.50000000000000 39.098 > 93 97 K 0.40976045463756 0.09023954536244 0.50000000000000 39.098 > 97 98 K 0.90976045463756 0.09023954536244 0.50000000000000 39.098 > 97 99 K 0.40976045463756 0.59023954536244 0.50000000000000 39.098 > 97 100 K 0.90976045463756 0.59023954536244 0.50000000000000 39.098 > 97 101 K 0.34023954536244 0.34023954536244 0.00000000000000 39.098 > 101 102 K 0.84023954536244 0.34023954536244 0.00000000000000 39.098 > 101 103 K 0.34023954536244 0.84023954536244 0.00000000000000 39.098 > 101 104 K 0.84023954536244 0.84023954536244 0.00000000000000 39.098 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8486370 0.0000000 0.0000000 0.0000000 2.8486370 0.0000000 0.0000000 0.0000000 2.8587856 -------------------------- Born effective charges -------------------------- 1 Be 1.1266504 0.7560619 0.0000000 0.7560619 1.1266504 -0.0000000 0.0000000 -0.0000000 1.7775819 2 Be 1.1266504 0.7560619 0.0000000 0.7560619 1.1266504 -0.0000000 0.0000000 -0.0000000 1.7775819 3 Be 1.1266504 -0.7560619 0.0000000 -0.7560619 1.1266504 -0.0000000 0.0000000 -0.0000000 1.7775819 4 Be 1.1266504 -0.7560619 0.0000000 -0.7560619 1.1266504 -0.0000000 0.0000000 -0.0000000 1.7775819 5 O -1.6239377 -0.1584933 -0.1463506 -0.1584933 -1.6239377 -0.1463506 -0.1439397 -0.1439397 -2.0564678 6 O -1.6239377 0.1584933 0.1463506 0.1584933 -1.6239377 -0.1463506 0.1439397 -0.1439397 -2.0564678 7 O -1.6239377 -0.1584933 -0.1463506 -0.1584933 -1.6239377 -0.1463506 -0.1439397 -0.1439397 -2.0564678 8 O -1.6239377 0.1584933 0.1463506 0.1584933 -1.6239377 -0.1463506 0.1439397 -0.1439397 -2.0564678 9 O -1.6239377 0.1584933 -0.1463506 0.1584933 -1.6239377 0.1463506 -0.1439397 0.1439397 -2.0564678 10 O -1.6239377 -0.1584933 0.1463506 -0.1584933 -1.6239377 0.1463506 0.1439397 0.1439397 -2.0564678 11 O -1.6239377 -0.1584933 0.1463506 -0.1584933 -1.6239377 0.1463506 0.1439397 0.1439397 -2.0564678 12 O -1.9579818 0.7701947 0.0000000 0.7701947 -1.9579818 -0.0000000 0.0000000 -0.0000000 -1.3315614 13 O -1.6239377 0.1584933 -0.1463506 0.1584933 -1.6239377 0.1463506 -0.1439397 0.1439397 -2.0564678 14 O -1.9579818 -0.7701947 0.0000000 -0.7701947 -1.9579818 -0.0000000 0.0000000 -0.0000000 -1.3315614 15 Na 1.0043216 0.0196941 0.0000000 -0.0196941 1.0043216 -0.0000000 0.0000000 -0.0000000 0.9757255 16 Na 1.0043216 0.0196941 0.0000000 -0.0196941 1.0043216 -0.0000000 0.0000000 -0.0000000 0.9757255 17 Na 1.0043216 -0.0196941 0.0000000 0.0196941 1.0043216 -0.0000000 0.0000000 -0.0000000 0.9757255 18 Na 1.0043216 -0.0196941 0.0000000 0.0196941 1.0043216 -0.0000000 0.0000000 -0.0000000 0.9757255 19 Na 0.9112262 -0.0232381 0.0000000 -0.0232381 0.9112262 -0.0000000 0.0000000 -0.0000000 1.0135156 20 Na 0.9112262 0.0232381 0.0000000 0.0232381 0.9112262 -0.0000000 0.0000000 -0.0000000 1.0135156 21 Na 0.9112262 0.0232381 0.0000000 0.0232381 0.9112262 -0.0000000 0.0000000 -0.0000000 1.0135156 22 Na 0.9112262 -0.0232381 0.0000000 -0.0232381 0.9112262 -0.0000000 0.0000000 -0.0000000 1.0135156 23 K 1.1846681 0.0729004 0.0000000 0.0729004 1.1846681 -0.0000000 0.0000000 -0.0000000 1.0118934 24 K 1.1846681 -0.0729004 0.0000000 -0.0729004 1.1846681 -0.0000000 0.0000000 -0.0000000 1.0118934 25 K 1.1846681 -0.0729004 0.0000000 -0.0729004 1.1846681 -0.0000000 0.0000000 -0.0000000 1.0118934 26 K 1.1846681 0.0729004 0.0000000 0.0729004 1.1846681 -0.0000000 0.0000000 -0.0000000 1.0118934 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, 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[ 57, 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[ 73, 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[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (zyz) -0.00000003 (zyz) -0.00000003 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:29:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:29:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.951328000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.951328000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.003576590000000 Atomic positions (fractional): 1 Be 0.68735034513596 0.68735034513596 0.50000000000000 9.012 2 Be 0.31264965486404 0.31264965486404 0.50000000000000 9.012 3 Be 0.81264965486404 0.18735034513596 0.00000000000000 9.012 4 Be 0.18735034513596 0.81264965486404 0.00000000000000 9.012 5 O 0.22584837025460 0.22584837025460 0.36189231911284 15.999 6 O 0.27415162974540 0.72584837025460 0.86189231911284 15.999 7 O 0.77415162974540 0.77415162974540 0.63810768088716 15.999 8 O 0.72584837025460 0.27415162974540 0.13810768088716 15.999 9 O 0.27415162974540 0.72584837025460 0.13810768088716 15.999 10 O 0.22584837025460 0.22584837025460 0.63810768088716 15.999 11 O 0.77415162974540 0.77415162974540 0.36189231911284 15.999 12 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 13 O 0.72584837025460 0.27415162974540 0.86189231911284 15.999 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 15 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 16 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 17 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 18 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 19 Na 0.00000000000000 0.00000000000000 0.22566596498619 22.990 20 Na 0.50000000000000 0.50000000000000 0.72566596498619 22.990 21 Na 0.50000000000000 0.50000000000000 0.27433403501381 22.990 22 Na 0.00000000000000 0.00000000000000 0.77433403501381 22.990 23 K 0.31952090927513 0.31952090927513 0.00000000000000 39.098 24 K 0.18047909072487 0.81952090927513 0.50000000000000 39.098 25 K 0.81952090927513 0.18047909072487 0.50000000000000 39.098 26 K 0.68047909072487 0.68047909072487 0.00000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.902656000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.902656000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.003576590000000 Atomic positions (fractional): 1 Be 0.34367517256798 0.34367517256798 0.50000000000000 9.012 > 1 2 Be 0.84367517256798 0.34367517256798 0.50000000000000 9.012 > 1 3 Be 0.34367517256798 0.84367517256798 0.50000000000000 9.012 > 1 4 Be 0.84367517256798 0.84367517256798 0.50000000000000 9.012 > 1 5 Be 0.15632482743202 0.15632482743202 0.50000000000000 9.012 > 5 6 Be 0.65632482743202 0.15632482743202 0.50000000000000 9.012 > 5 7 Be 0.15632482743202 0.65632482743202 0.50000000000000 9.012 > 5 8 Be 0.65632482743202 0.65632482743202 0.50000000000000 9.012 > 5 9 Be 0.40632482743202 0.09367517256798 0.00000000000000 9.012 > 9 10 Be 0.90632482743202 0.09367517256798 0.00000000000000 9.012 > 9 11 Be 0.40632482743202 0.59367517256798 0.00000000000000 9.012 > 9 12 Be 0.90632482743202 0.59367517256798 0.00000000000000 9.012 > 9 13 Be 0.09367517256798 0.40632482743202 0.00000000000000 9.012 > 13 14 Be 0.59367517256798 0.40632482743202 0.00000000000000 9.012 > 13 15 Be 0.09367517256798 0.90632482743202 0.00000000000000 9.012 > 13 16 Be 0.59367517256798 0.90632482743202 0.00000000000000 9.012 > 13 17 O 0.11292418512730 0.11292418512730 0.36189231911284 15.999 > 17 18 O 0.61292418512730 0.11292418512730 0.36189231911284 15.999 > 17 19 O 0.11292418512730 0.61292418512730 0.36189231911284 15.999 > 17 20 O 0.61292418512730 0.61292418512730 0.36189231911284 15.999 > 17 21 O 0.13707581487270 0.36292418512730 0.86189231911284 15.999 > 21 22 O 0.63707581487270 0.36292418512730 0.86189231911284 15.999 > 21 23 O 0.13707581487270 0.86292418512730 0.86189231911284 15.999 > 21 24 O 0.63707581487270 0.86292418512730 0.86189231911284 15.999 > 21 25 O 0.38707581487270 0.38707581487270 0.63810768088716 15.999 > 25 26 O 0.88707581487270 0.38707581487270 0.63810768088716 15.999 > 25 27 O 0.38707581487270 0.88707581487270 0.63810768088716 15.999 > 25 28 O 0.88707581487270 0.88707581487270 0.63810768088716 15.999 > 25 29 O 0.36292418512730 0.13707581487270 0.13810768088716 15.999 > 29 30 O 0.86292418512730 0.13707581487270 0.13810768088716 15.999 > 29 31 O 0.36292418512730 0.63707581487270 0.13810768088716 15.999 > 29 32 O 0.86292418512730 0.63707581487270 0.13810768088716 15.999 > 29 33 O 0.13707581487270 0.36292418512730 0.13810768088716 15.999 > 33 34 O 0.63707581487270 0.36292418512730 0.13810768088716 15.999 > 33 35 O 0.13707581487270 0.86292418512730 0.13810768088716 15.999 > 33 36 O 0.63707581487270 0.86292418512730 0.13810768088716 15.999 > 33 37 O 0.11292418512730 0.11292418512730 0.63810768088716 15.999 > 37 38 O 0.61292418512730 0.11292418512730 0.63810768088716 15.999 > 37 39 O 0.11292418512730 0.61292418512730 0.63810768088716 15.999 > 37 40 O 0.61292418512730 0.61292418512730 0.63810768088716 15.999 > 37 41 O 0.38707581487270 0.38707581487270 0.36189231911284 15.999 > 41 42 O 0.88707581487270 0.38707581487270 0.36189231911284 15.999 > 41 43 O 0.38707581487270 0.88707581487270 0.36189231911284 15.999 > 41 44 O 0.88707581487270 0.88707581487270 0.36189231911284 15.999 > 41 45 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 45 46 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 45 47 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 45 48 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 45 49 O 0.36292418512730 0.13707581487270 0.86189231911284 15.999 > 49 50 O 0.86292418512730 0.13707581487270 0.86189231911284 15.999 > 49 51 O 0.36292418512730 0.63707581487270 0.86189231911284 15.999 > 49 52 O 0.86292418512730 0.63707581487270 0.86189231911284 15.999 > 49 53 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 53 54 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 53 55 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 53 56 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 53 57 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 57 58 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 57 59 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 57 60 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 57 61 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 61 62 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 61 63 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 61 64 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 61 65 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 65 66 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 65 67 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 65 68 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 65 69 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 69 70 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 69 71 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 69 72 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 69 73 Na 0.00000000000000 0.00000000000000 0.22566596498619 22.990 > 73 74 Na 0.50000000000000 0.00000000000000 0.22566596498619 22.990 > 73 75 Na 0.00000000000000 0.50000000000000 0.22566596498619 22.990 > 73 76 Na 0.50000000000000 0.50000000000000 0.22566596498619 22.990 > 73 77 Na 0.25000000000000 0.25000000000000 0.72566596498619 22.990 > 77 78 Na 0.75000000000000 0.25000000000000 0.72566596498619 22.990 > 77 79 Na 0.25000000000000 0.75000000000000 0.72566596498619 22.990 > 77 80 Na 0.75000000000000 0.75000000000000 0.72566596498619 22.990 > 77 81 Na 0.25000000000000 0.25000000000000 0.27433403501381 22.990 > 81 82 Na 0.75000000000000 0.25000000000000 0.27433403501381 22.990 > 81 83 Na 0.25000000000000 0.75000000000000 0.27433403501381 22.990 > 81 84 Na 0.75000000000000 0.75000000000000 0.27433403501381 22.990 > 81 85 Na 0.00000000000000 0.00000000000000 0.77433403501381 22.990 > 85 86 Na 0.50000000000000 0.00000000000000 0.77433403501381 22.990 > 85 87 Na 0.00000000000000 0.50000000000000 0.77433403501381 22.990 > 85 88 Na 0.50000000000000 0.50000000000000 0.77433403501381 22.990 > 85 89 K 0.15976045463756 0.15976045463756 0.00000000000000 39.098 > 89 90 K 0.65976045463756 0.15976045463756 0.00000000000000 39.098 > 89 91 K 0.15976045463756 0.65976045463756 0.00000000000000 39.098 > 89 92 K 0.65976045463756 0.65976045463756 0.00000000000000 39.098 > 89 93 K 0.09023954536244 0.40976045463756 0.50000000000000 39.098 > 93 94 K 0.59023954536244 0.40976045463756 0.50000000000000 39.098 > 93 95 K 0.09023954536244 0.90976045463756 0.50000000000000 39.098 > 93 96 K 0.59023954536244 0.90976045463756 0.50000000000000 39.098 > 93 97 K 0.40976045463756 0.09023954536244 0.50000000000000 39.098 > 97 98 K 0.90976045463756 0.09023954536244 0.50000000000000 39.098 > 97 99 K 0.40976045463756 0.59023954536244 0.50000000000000 39.098 > 97 100 K 0.90976045463756 0.59023954536244 0.50000000000000 39.098 > 97 101 K 0.34023954536244 0.34023954536244 0.00000000000000 39.098 > 101 102 K 0.84023954536244 0.34023954536244 0.00000000000000 39.098 > 101 103 K 0.34023954536244 0.84023954536244 0.00000000000000 39.098 > 101 104 K 0.84023954536244 0.84023954536244 0.00000000000000 39.098 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8486370 0.0000000 0.0000000 0.0000000 2.8486370 0.0000000 0.0000000 0.0000000 2.8587856 -------------------------- Born effective charges -------------------------- 1 Be 1.1266504 0.7560619 0.0000000 0.7560619 1.1266504 -0.0000000 0.0000000 -0.0000000 1.7775819 2 Be 1.1266504 0.7560619 0.0000000 0.7560619 1.1266504 -0.0000000 0.0000000 -0.0000000 1.7775819 3 Be 1.1266504 -0.7560619 0.0000000 -0.7560619 1.1266504 -0.0000000 0.0000000 -0.0000000 1.7775819 4 Be 1.1266504 -0.7560619 0.0000000 -0.7560619 1.1266504 -0.0000000 0.0000000 -0.0000000 1.7775819 5 O -1.6239377 -0.1584933 -0.1463506 -0.1584933 -1.6239377 -0.1463506 -0.1439397 -0.1439397 -2.0564678 6 O -1.6239377 0.1584933 0.1463506 0.1584933 -1.6239377 -0.1463506 0.1439397 -0.1439397 -2.0564678 7 O -1.6239377 -0.1584933 -0.1463506 -0.1584933 -1.6239377 -0.1463506 -0.1439397 -0.1439397 -2.0564678 8 O -1.6239377 0.1584933 0.1463506 0.1584933 -1.6239377 -0.1463506 0.1439397 -0.1439397 -2.0564678 9 O -1.6239377 0.1584933 -0.1463506 0.1584933 -1.6239377 0.1463506 -0.1439397 0.1439397 -2.0564678 10 O -1.6239377 -0.1584933 0.1463506 -0.1584933 -1.6239377 0.1463506 0.1439397 0.1439397 -2.0564678 11 O -1.6239377 -0.1584933 0.1463506 -0.1584933 -1.6239377 0.1463506 0.1439397 0.1439397 -2.0564678 12 O -1.9579818 0.7701947 0.0000000 0.7701947 -1.9579818 -0.0000000 0.0000000 -0.0000000 -1.3315614 13 O -1.6239377 0.1584933 -0.1463506 0.1584933 -1.6239377 0.1463506 -0.1439397 0.1439397 -2.0564678 14 O -1.9579818 -0.7701947 0.0000000 -0.7701947 -1.9579818 -0.0000000 0.0000000 -0.0000000 -1.3315614 15 Na 1.0043216 0.0196941 0.0000000 -0.0196941 1.0043216 -0.0000000 0.0000000 -0.0000000 0.9757255 16 Na 1.0043216 0.0196941 0.0000000 -0.0196941 1.0043216 -0.0000000 0.0000000 -0.0000000 0.9757255 17 Na 1.0043216 -0.0196941 0.0000000 0.0196941 1.0043216 -0.0000000 0.0000000 -0.0000000 0.9757255 18 Na 1.0043216 -0.0196941 0.0000000 0.0196941 1.0043216 -0.0000000 0.0000000 -0.0000000 0.9757255 19 Na 0.9112262 -0.0232381 0.0000000 -0.0232381 0.9112262 -0.0000000 0.0000000 -0.0000000 1.0135156 20 Na 0.9112262 0.0232381 0.0000000 0.0232381 0.9112262 -0.0000000 0.0000000 -0.0000000 1.0135156 21 Na 0.9112262 0.0232381 0.0000000 0.0232381 0.9112262 -0.0000000 0.0000000 -0.0000000 1.0135156 22 Na 0.9112262 -0.0232381 0.0000000 -0.0232381 0.9112262 -0.0000000 0.0000000 -0.0000000 1.0135156 23 K 1.1846681 0.0729004 0.0000000 0.0729004 1.1846681 -0.0000000 0.0000000 -0.0000000 1.0118934 24 K 1.1846681 -0.0729004 0.0000000 -0.0729004 1.1846681 -0.0000000 0.0000000 -0.0000000 1.0118934 25 K 1.1846681 -0.0729004 0.0000000 -0.0729004 1.1846681 -0.0000000 0.0000000 -0.0000000 1.0118934 26 K 1.1846681 0.0729004 0.0000000 0.0729004 1.1846681 -0.0000000 0.0000000 -0.0000000 1.0118934 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (zyz) -0.00000003 (zyz) -0.00000003 (zzy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 5 ] 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: 0.59, Number of G-points: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 45 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 2.179 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.905 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.221 ( 0.000 0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.845 ( 0.000 0.000 0.000) 0.000 5.937 ( 0.000 0.000 0.000) 0.000 6.145 ( 0.000 0.000 0.000) 0.000 6.145 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 6.304 ( 0.000 0.000 0.000) 0.000 6.552 ( 0.000 0.000 0.000) 0.000 6.577 ( 0.000 0.000 0.000) 0.000 6.760 ( 0.000 0.000 0.000) 0.000 6.760 ( 0.000 0.000 0.000) 0.000 6.975 ( 0.000 0.000 0.000) 0.000 6.975 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 7.281 ( 0.000 0.000 0.000) 0.000 7.281 ( 0.000 0.000 0.000) 0.000 7.405 ( 0.000 0.000 0.000) 0.000 7.485 ( 0.000 0.000 0.000) 0.000 7.485 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.884 ( 0.000 0.000 0.000) 0.000 8.076 ( 0.000 0.000 0.000) 0.000 8.378 ( 0.000 0.000 0.000) 0.000 8.378 ( 0.000 0.000 0.000) 0.000 8.403 ( 0.000 0.000 0.000) 0.000 8.477 ( 0.000 0.000 0.000) 0.000 9.206 ( 0.000 0.000 0.000) 0.000 9.727 ( 0.000 0.000 0.000) 0.000 10.351 ( 0.000 0.000 0.000) 0.000 10.728 ( 0.000 0.000 0.000) 0.000 11.366 ( 0.000 0.000 0.000) 0.000 11.366 ( 0.000 0.000 0.000) 0.000 12.794 ( 0.000 0.000 0.000) 0.000 12.794 ( 0.000 0.000 0.000) 0.000 14.476 ( 0.000 0.000 0.000) 0.000 14.737 ( 0.000 0.000 0.000) 0.000 16.351 ( 0.000 0.000 0.000) 0.000 16.661 ( 0.000 0.000 0.000) 0.000 17.980 ( 0.000 0.000 0.000) 0.000 17.980 ( 0.000 0.000 0.000) 0.000 18.163 ( 0.000 0.000 0.000) 0.000 18.164 ( 0.000 0.000 0.000) 0.000 20.438 ( 0.000 0.000 0.000) 0.000 20.438 ( 0.000 0.000 0.000) 0.000 26.314 ( 0.000 0.000 0.000) 0.000 26.683 ( 0.000 0.000 0.000) 0.000 27.145 ( 0.000 0.000 0.000) 0.000 27.417 ( 0.000 0.000 0.000) 0.000 27.417 ( 0.000 0.000 0.000) 0.000 27.463 ( 0.000 0.000 0.000) 0.000 27.463 ( 0.000 0.000 0.000) 0.000 29.402 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 25.112 0.000 0.000) 25.112 0.917 ( 42.797 0.000 0.000) 42.797 1.277 ( 59.650 0.000 0.000) 59.650 2.255 ( 6.499 0.000 0.000) 6.499 2.280 ( 8.710 0.000 0.000) 8.710 3.005 ( 4.789 0.000 0.000) 4.789 3.056 ( -7.641 0.000 0.000) 7.641 3.088 ( 12.466 0.000 0.000) 12.466 3.287 ( 4.981 0.000 0.000) 4.981 3.417 ( 2.532 0.000 0.000) 2.532 3.629 ( 16.995 0.000 0.000) 16.995 3.886 ( -0.873 0.000 0.000) 0.873 3.958 ( -2.968 0.000 0.000) 2.968 4.139 ( -0.070 0.000 0.000) 0.070 4.144 ( -5.294 0.000 0.000) 5.294 4.208 ( 3.981 0.000 0.000) 3.981 4.353 ( 13.651 0.000 0.000) 13.651 4.406 ( -1.361 0.000 0.000) 1.361 4.442 ( 6.470 0.000 0.000) 6.470 5.051 ( -0.704 0.000 0.000) 0.704 5.109 ( -9.898 0.000 0.000) 9.898 5.213 ( 8.726 0.000 0.000) 8.726 5.375 ( -1.097 0.000 0.000) 1.097 5.724 ( -8.757 0.000 0.000) 8.757 5.761 ( -15.426 0.000 0.000) 15.426 5.995 ( -11.888 0.000 0.000) 11.888 6.197 ( 1.809 0.000 0.000) 1.809 6.204 ( 1.265 0.000 0.000) 1.265 6.284 ( 6.043 0.000 0.000) 6.043 6.368 ( 5.741 0.000 0.000) 5.741 6.555 ( -0.872 0.000 0.000) 0.872 6.591 ( 1.189 0.000 0.000) 1.189 6.703 ( -1.667 0.000 0.000) 1.667 6.764 ( 0.184 0.000 0.000) 0.184 6.972 ( -0.979 0.000 0.000) 0.979 7.062 ( -4.773 0.000 0.000) 4.773 7.097 ( 5.497 0.000 0.000) 5.497 7.130 ( 3.157 0.000 0.000) 3.157 7.248 ( -11.698 0.000 0.000) 11.698 7.304 ( -0.384 0.000 0.000) 0.384 7.396 ( -6.761 0.000 0.000) 6.761 7.404 ( 12.180 0.000 0.000) 12.180 7.464 ( -4.241 0.000 0.000) 4.241 7.644 ( -14.931 0.000 0.000) 14.931 7.748 ( -7.407 0.000 0.000) 7.407 7.834 ( -0.467 0.000 0.000) 0.467 8.107 ( 2.192 0.000 0.000) 2.192 8.331 ( -4.039 0.000 0.000) 4.039 8.405 ( 0.130 0.000 0.000) 0.130 8.483 ( 5.581 0.000 0.000) 5.581 8.546 ( 4.949 0.000 0.000) 4.949 9.230 ( 2.303 0.000 0.000) 2.303 9.394 ( -20.549 0.000 0.000) 20.549 10.176 ( 12.329 0.000 0.000) 12.329 10.274 ( -6.868 0.000 0.000) 6.868 10.650 ( -6.434 0.000 0.000) 6.434 11.409 ( 3.694 0.000 0.000) 3.694 11.410 ( 3.731 0.000 0.000) 3.731 12.894 ( 8.532 0.000 0.000) 8.532 13.004 ( 3.411 0.000 0.000) 3.411 14.487 ( 0.953 0.000 0.000) 0.953 14.720 ( -1.529 0.000 0.000) 1.529 16.323 ( -2.609 0.000 0.000) 2.609 16.559 ( -8.807 0.000 0.000) 8.807 18.000 ( 1.560 0.000 0.000) 1.560 18.143 ( -1.567 0.000 0.000) 1.567 18.170 ( 0.685 0.000 0.000) 0.685 18.258 ( 1.132 0.000 0.000) 1.132 20.454 ( 1.415 0.000 0.000) 1.415 20.663 ( -0.232 0.000 0.000) 0.232 26.337 ( 2.056 0.000 0.000) 2.056 26.678 ( -0.519 0.000 0.000) 0.519 27.150 ( 0.545 0.000 0.000) 0.545 27.449 ( -1.382 0.000 0.000) 1.382 27.483 ( 6.028 0.000 0.000) 6.028 27.529 ( 6.042 0.000 0.000) 6.042 28.553 ( -3.894 0.000 0.000) 3.894 29.290 ( -10.223 0.000 0.000) 10.223 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 28.091 0.000 0.000) 28.091 1.782 ( 39.255 0.000 0.000) 39.255 2.406 ( 6.718 0.000 0.000) 6.718 2.464 ( 51.193 0.000 0.000) 51.193 2.484 ( 9.263 0.000 0.000) 9.263 2.906 ( -7.257 0.000 0.000) 7.257 3.171 ( 12.246 0.000 0.000) 12.246 3.423 ( 18.069 0.000 0.000) 18.069 3.428 ( 7.557 0.000 0.000) 7.557 3.502 ( 5.420 0.000 0.000) 5.420 3.861 ( -2.474 0.000 0.000) 2.474 3.900 ( -1.749 0.000 0.000) 1.749 3.963 ( -4.914 0.000 0.000) 4.914 4.062 ( 16.957 0.000 0.000) 16.957 4.074 ( -4.850 0.000 0.000) 4.850 4.212 ( -1.251 0.000 0.000) 1.251 4.449 ( 4.766 0.000 0.000) 4.766 4.735 ( 19.165 0.000 0.000) 19.165 4.737 ( 21.876 0.000 0.000) 21.876 4.847 ( -14.134 0.000 0.000) 14.134 5.028 ( -1.428 0.000 0.000) 1.428 5.248 ( -13.023 0.000 0.000) 13.023 5.332 ( -18.353 0.000 0.000) 18.353 5.446 ( 6.800 0.000 0.000) 6.800 5.553 ( -6.332 0.000 0.000) 6.332 5.804 ( -3.127 0.000 0.000) 3.127 6.226 ( 0.008 0.000 0.000) 0.008 6.240 ( 1.560 0.000 0.000) 1.560 6.362 ( -0.449 0.000 0.000) 0.449 6.497 ( 2.824 0.000 0.000) 2.824 6.507 ( -1.385 0.000 0.000) 1.385 6.615 ( 0.724 0.000 0.000) 0.724 6.729 ( 0.317 0.000 0.000) 0.317 6.756 ( -1.208 0.000 0.000) 1.208 6.846 ( -17.687 0.000 0.000) 17.687 6.889 ( -19.396 0.000 0.000) 19.396 6.919 ( -5.004 0.000 0.000) 5.004 7.020 ( -6.570 0.000 0.000) 6.570 7.215 ( -3.959 0.000 0.000) 3.959 7.236 ( 2.061 0.000 0.000) 2.061 7.347 ( 3.351 0.000 0.000) 3.351 7.348 ( 1.253 0.000 0.000) 1.253 7.553 ( 0.845 0.000 0.000) 0.845 7.565 ( -9.632 0.000 0.000) 9.632 7.663 ( 6.675 0.000 0.000) 6.675 7.870 ( 8.180 0.000 0.000) 8.180 8.085 ( -6.810 0.000 0.000) 6.810 8.276 ( 1.015 0.000 0.000) 1.015 8.404 ( -0.276 0.000 0.000) 0.276 8.531 ( -1.243 0.000 0.000) 1.243 8.626 ( 1.880 0.000 0.000) 1.880 8.960 ( -19.837 0.000 0.000) 19.837 9.306 ( 5.013 0.000 0.000) 5.013 10.087 ( -10.366 0.000 0.000) 10.366 10.372 ( 6.248 0.000 0.000) 6.248 10.515 ( -5.320 0.000 0.000) 5.320 11.498 ( 4.107 0.000 0.000) 4.107 11.498 ( 4.263 0.000 0.000) 4.263 13.097 ( 9.568 0.000 0.000) 9.568 13.103 ( 5.627 0.000 0.000) 5.627 14.514 ( 1.546 0.000 0.000) 1.546 14.678 ( -2.290 0.000 0.000) 2.290 16.249 ( -4.121 0.000 0.000) 4.121 16.346 ( -10.201 0.000 0.000) 10.201 18.030 ( 1.158 0.000 0.000) 1.158 18.110 ( -1.545 0.000 0.000) 1.545 18.193 ( 1.497 0.000 0.000) 1.497 18.277 ( 0.551 0.000 0.000) 0.551 20.493 ( 2.279 0.000 0.000) 2.279 20.654 ( -0.717 0.000 0.000) 0.717 26.397 ( 3.543 0.000 0.000) 3.543 26.659 ( -1.281 0.000 0.000) 1.281 27.172 ( 1.568 0.000 0.000) 1.568 27.407 ( -2.549 0.000 0.000) 2.549 27.650 ( 9.268 0.000 0.000) 9.268 27.707 ( 10.665 0.000 0.000) 10.665 28.436 ( -7.025 0.000 0.000) 7.025 29.003 ( -16.160 0.000 0.000) 16.160 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 27.948 0.000 0.000) 27.948 2.478 ( -2.594 0.000 0.000) 2.594 2.549 ( 33.299 0.000 0.000) 33.299 2.630 ( 4.323 0.000 0.000) 4.323 2.739 ( -7.291 0.000 0.000) 7.291 3.189 ( 16.547 0.000 0.000) 16.547 3.508 ( -3.307 0.000 0.000) 3.307 3.607 ( 3.243 0.000 0.000) 3.243 3.641 ( 26.811 0.000 0.000) 26.811 3.747 ( -8.345 0.000 0.000) 8.345 3.774 ( -8.280 0.000 0.000) 8.280 3.783 ( 14.367 0.000 0.000) 14.367 3.945 ( 7.445 0.000 0.000) 7.445 4.085 ( 11.903 0.000 0.000) 11.903 4.232 ( 4.229 0.000 0.000) 4.229 4.452 ( 3.610 0.000 0.000) 3.610 4.584 ( 0.705 0.000 0.000) 0.705 4.593 ( 10.322 0.000 0.000) 10.322 4.844 ( -19.094 0.000 0.000) 19.094 4.874 ( -19.927 0.000 0.000) 19.927 4.963 ( -3.403 0.000 0.000) 3.403 5.213 ( 21.263 0.000 0.000) 21.263 5.256 ( 25.047 0.000 0.000) 25.047 5.511 ( 3.652 0.000 0.000) 3.652 5.625 ( 5.882 0.000 0.000) 5.882 5.810 ( -2.906 0.000 0.000) 2.906 6.081 ( -30.119 0.000 0.000) 30.119 6.113 ( -13.704 0.000 0.000) 13.704 6.196 ( -15.048 0.000 0.000) 15.048 6.204 ( -6.609 0.000 0.000) 6.609 6.545 ( 3.543 0.000 0.000) 3.543 6.563 ( -7.633 0.000 0.000) 7.633 6.616 ( 0.129 0.000 0.000) 0.129 6.620 ( -6.082 0.000 0.000) 6.082 6.702 ( -0.360 0.000 0.000) 0.360 6.711 ( -3.145 0.000 0.000) 3.145 6.977 ( 7.169 0.000 0.000) 7.169 7.018 ( 4.132 0.000 0.000) 4.132 7.098 ( -2.084 0.000 0.000) 2.084 7.355 ( -10.103 0.000 0.000) 10.103 7.376 ( 7.033 0.000 0.000) 7.033 7.405 ( 3.825 0.000 0.000) 3.825 7.437 ( 5.051 0.000 0.000) 5.051 7.572 ( 0.168 0.000 0.000) 0.168 7.652 ( -3.963 0.000 0.000) 3.963 7.858 ( -13.301 0.000 0.000) 13.301 8.166 ( 15.493 0.000 0.000) 15.493 8.331 ( 2.856 0.000 0.000) 2.856 8.385 ( -1.695 0.000 0.000) 1.695 8.466 ( -3.290 0.000 0.000) 3.290 8.600 ( -13.533 0.000 0.000) 13.533 8.605 ( -4.124 0.000 0.000) 4.124 9.441 ( 7.801 0.000 0.000) 7.801 9.857 ( -11.183 0.000 0.000) 11.183 10.447 ( 1.317 0.000 0.000) 1.317 10.448 ( -1.121 0.000 0.000) 1.121 11.568 ( 2.399 0.000 0.000) 2.399 11.570 ( 2.385 0.000 0.000) 2.385 13.221 ( 5.089 0.000 0.000) 5.089 13.255 ( 4.863 0.000 0.000) 4.863 14.549 ( 1.737 0.000 0.000) 1.737 14.629 ( -2.217 0.000 0.000) 2.217 16.164 ( -3.573 0.000 0.000) 3.573 16.174 ( -5.561 0.000 0.000) 5.561 18.048 ( 0.647 0.000 0.000) 0.647 18.081 ( -1.137 0.000 0.000) 1.137 18.228 ( 1.716 0.000 0.000) 1.716 18.279 ( -0.426 0.000 0.000) 0.426 20.545 ( 2.479 0.000 0.000) 2.479 20.632 ( -1.440 0.000 0.000) 1.440 26.478 ( 4.040 0.000 0.000) 4.040 26.621 ( -2.378 0.000 0.000) 2.378 27.216 ( 2.558 0.000 0.000) 2.558 27.345 ( -3.210 0.000 0.000) 3.210 27.856 ( 10.087 0.000 0.000) 10.087 27.968 ( 13.960 0.000 0.000) 13.960 28.266 ( -8.982 0.000 0.000) 8.982 28.644 ( -17.481 0.000 0.000) 17.481 ======================= Grid point 4 (5/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -21.972 0.000 0.000) 21.972 2.194 ( 21.972 0.000 0.000) 21.972 2.676 ( -0.818 0.000 0.000) 0.818 2.676 ( 0.818 0.000 0.000) 0.818 3.144 ( -21.608 0.000 0.000) 21.608 3.144 ( 21.608 0.000 0.000) 21.608 3.537 ( -10.556 0.000 0.000) 10.556 3.537 ( 10.556 0.000 0.000) 10.556 3.657 ( -3.020 0.000 0.000) 3.020 3.657 ( 3.020 0.000 0.000) 3.020 3.925 ( -2.560 0.000 0.000) 2.560 3.925 ( 2.560 0.000 0.000) 2.560 4.192 ( -14.467 0.000 0.000) 14.467 4.192 ( 14.467 0.000 0.000) 14.467 4.420 ( -4.318 0.000 0.000) 4.318 4.420 ( 4.318 0.000 0.000) 4.318 4.469 ( -6.156 0.000 0.000) 6.156 4.469 ( 6.156 0.000 0.000) 6.156 4.836 ( -9.479 0.000 0.000) 9.479 4.836 ( 9.479 0.000 0.000) 9.479 5.179 ( -37.715 0.000 0.000) 37.715 5.179 ( 37.715 0.000 0.000) 37.715 5.597 ( -10.940 0.000 0.000) 10.940 5.597 ( 10.940 0.000 0.000) 10.940 5.738 ( -16.549 0.000 0.000) 16.549 5.738 ( 16.549 0.000 0.000) 16.549 5.778 ( -22.727 0.000 0.000) 22.727 5.778 ( 22.727 0.000 0.000) 22.727 6.006 ( -8.289 0.000 0.000) 8.289 6.006 ( 8.289 0.000 0.000) 8.289 6.532 ( -2.064 0.000 0.000) 2.064 6.532 ( 2.064 0.000 0.000) 2.064 6.632 ( -4.123 0.000 0.000) 4.123 6.632 ( 4.123 0.000 0.000) 4.123 6.653 ( -3.092 0.000 0.000) 3.092 6.653 ( 3.092 0.000 0.000) 3.092 7.090 ( -0.903 0.000 0.000) 0.903 7.090 ( 0.903 0.000 0.000) 0.903 7.151 ( -9.128 0.000 0.000) 9.128 7.151 ( 9.128 0.000 0.000) 9.128 7.497 ( -1.876 0.000 0.000) 1.876 7.497 ( 1.876 0.000 0.000) 1.876 7.549 ( -5.386 0.000 0.000) 5.386 7.549 ( 5.386 0.000 0.000) 5.386 7.590 ( -8.700 0.000 0.000) 8.700 7.590 ( 8.700 0.000 0.000) 8.700 8.365 ( -0.049 0.000 0.000) 0.049 8.365 ( 0.049 0.000 0.000) 0.049 8.435 ( -1.445 0.000 0.000) 1.445 8.435 ( 1.445 0.000 0.000) 1.445 8.448 ( -10.751 0.000 0.000) 10.751 8.448 ( 10.751 0.000 0.000) 10.751 9.630 ( -10.106 0.000 0.000) 10.106 9.630 ( 10.106 0.000 0.000) 10.106 10.449 ( -0.586 0.000 0.000) 0.586 10.449 ( 0.586 0.000 0.000) 0.586 11.595 ( -0.078 0.000 0.000) 0.078 11.595 ( 0.078 0.000 0.000) 0.078 13.292 ( -1.178 0.000 0.000) 1.178 13.292 ( 1.178 0.000 0.000) 1.178 14.586 ( -1.892 0.000 0.000) 1.892 14.586 ( 1.892 0.000 0.000) 1.892 16.119 ( -0.180 0.000 0.000) 0.180 16.119 ( 0.180 0.000 0.000) 0.180 18.062 ( -0.736 0.000 0.000) 0.736 18.062 ( 0.736 0.000 0.000) 0.736 18.260 ( -1.269 0.000 0.000) 1.269 18.260 ( 1.269 0.000 0.000) 1.269 20.594 ( -2.130 0.000 0.000) 2.130 20.594 ( 2.130 0.000 0.000) 2.130 26.559 ( -3.505 0.000 0.000) 3.505 26.559 ( 3.505 0.000 0.000) 3.505 27.277 ( -3.183 0.000 0.000) 3.183 27.277 ( 3.183 0.000 0.000) 3.183 28.066 ( -9.884 0.000 0.000) 9.884 28.066 ( 9.884 0.000 0.000) 9.884 28.287 ( -16.272 0.000 0.000) 16.272 28.287 ( 16.272 0.000 0.000) 16.272 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 21.545 21.545 0.000) 30.469 0.885 ( 20.200 20.200 0.000) 28.568 2.010 ( 45.863 45.863 0.000) 64.860 2.307 ( 5.248 5.248 0.000) 7.422 2.357 ( 6.077 6.077 0.000) 8.594 2.916 ( -0.339 -0.339 0.000) 0.480 2.988 ( -4.826 -4.826 0.000) 6.825 3.305 ( 2.876 2.876 0.000) 4.068 3.355 ( 16.578 16.578 0.000) 23.444 3.489 ( 4.717 4.717 0.000) 6.671 3.753 ( 11.425 11.425 0.000) 16.157 3.863 ( -1.308 -1.308 0.000) 1.850 3.922 ( -2.333 -2.333 0.000) 3.299 4.215 ( 2.797 2.797 0.000) 3.956 4.246 ( 1.773 1.773 0.000) 2.507 4.264 ( 2.210 2.210 0.000) 3.126 4.311 ( 0.115 0.115 0.000) 0.163 4.345 ( 6.281 6.281 0.000) 8.883 4.498 ( 3.041 3.041 0.000) 4.301 5.038 ( -6.590 -6.590 0.000) 9.320 5.039 ( -1.177 -1.177 0.000) 1.665 5.263 ( -12.554 -12.554 0.000) 17.754 5.297 ( 7.286 7.286 0.000) 10.303 5.611 ( -8.070 -8.070 0.000) 11.412 5.645 ( -4.629 -4.629 0.000) 6.546 6.039 ( -4.908 -4.908 0.000) 6.941 6.107 ( -0.232 -0.232 0.000) 0.329 6.277 ( 2.505 2.505 0.000) 3.543 6.310 ( 4.421 4.421 0.000) 6.252 6.546 ( -1.547 -1.547 0.000) 2.188 6.546 ( 11.285 11.285 0.000) 15.959 6.597 ( 0.658 0.658 0.000) 0.931 6.641 ( -3.411 -3.411 0.000) 4.824 6.778 ( 1.484 1.484 0.000) 2.098 6.980 ( -0.219 -0.219 0.000) 0.310 7.030 ( -2.967 -2.967 0.000) 4.195 7.096 ( -1.452 -1.452 0.000) 2.053 7.194 ( -6.584 -6.584 0.000) 9.311 7.213 ( 4.360 4.360 0.000) 6.166 7.251 ( -1.365 -1.365 0.000) 1.931 7.374 ( -4.702 -4.702 0.000) 6.649 7.379 ( -7.478 -7.478 0.000) 10.576 7.506 ( 8.436 8.436 0.000) 11.930 7.531 ( -11.614 -11.614 0.000) 16.424 7.546 ( -6.476 -6.476 0.000) 9.158 7.924 ( 2.259 2.259 0.000) 3.195 8.051 ( -9.044 -9.044 0.000) 12.791 8.196 ( -1.965 -1.965 0.000) 2.779 8.396 ( -0.313 -0.313 0.000) 0.443 8.580 ( 2.764 2.764 0.000) 3.908 8.625 ( 6.313 6.313 0.000) 8.927 9.129 ( -17.233 -17.233 0.000) 24.371 9.254 ( 2.390 2.390 0.000) 3.380 10.186 ( 5.687 5.687 0.000) 8.043 10.223 ( -4.777 -4.777 0.000) 6.756 10.807 ( 1.601 1.601 0.000) 2.264 11.362 ( -0.187 -0.187 0.000) 0.265 11.507 ( 4.660 4.660 0.000) 6.590 12.812 ( 0.770 0.770 0.000) 1.089 13.139 ( 6.330 6.330 0.000) 8.952 14.497 ( 0.932 0.932 0.000) 1.318 14.705 ( -1.306 -1.306 0.000) 1.847 16.289 ( -3.142 -3.142 0.000) 4.443 16.492 ( -5.944 -5.944 0.000) 8.406 17.955 ( -0.908 -0.908 0.000) 1.284 18.123 ( -1.865 -1.865 0.000) 2.638 18.218 ( 2.117 2.117 0.000) 2.993 18.289 ( 1.776 1.776 0.000) 2.512 20.448 ( 0.404 0.404 0.000) 0.571 20.655 ( -0.625 -0.625 0.000) 0.884 26.359 ( 2.106 2.106 0.000) 2.978 26.698 ( 0.660 0.660 0.000) 0.933 27.157 ( 0.750 0.750 0.000) 1.060 27.460 ( 1.912 1.912 0.000) 2.704 27.504 ( 1.677 1.677 0.000) 2.372 27.520 ( 2.513 2.513 0.000) 3.554 28.572 ( -1.732 -1.732 0.000) 2.450 29.186 ( -9.456 -9.456 0.000) 13.373 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 25.416 18.448 0.000) 31.406 1.569 ( 38.041 -7.636 0.000) 38.800 2.438 ( 5.834 3.047 0.000) 6.581 2.502 ( 7.118 1.552 0.000) 7.285 2.885 ( -5.183 -1.529 0.000) 5.404 2.941 ( 30.267 26.095 0.000) 39.963 3.055 ( 22.760 3.167 0.000) 22.979 3.408 ( 7.484 1.075 0.000) 7.561 3.593 ( 5.015 7.705 0.000) 9.193 3.696 ( 12.547 15.218 0.000) 19.723 3.844 ( -0.518 -1.304 0.000) 1.403 3.851 ( -1.387 -3.244 0.000) 3.528 4.051 ( 3.731 7.022 0.000) 7.952 4.120 ( -5.174 3.864 0.000) 6.458 4.168 ( 5.468 8.992 0.000) 10.524 4.308 ( -0.417 8.136 0.000) 8.146 4.377 ( 4.307 -4.970 0.000) 6.576 4.685 ( 19.986 -3.868 0.000) 20.357 4.725 ( 16.351 -1.436 0.000) 16.413 4.849 ( -10.070 0.074 0.000) 10.070 4.894 ( -17.996 -18.337 0.000) 25.693 5.005 ( -1.820 -2.340 0.000) 2.965 5.472 ( -3.922 -5.929 0.000) 7.109 5.475 ( 7.860 4.744 0.000) 9.180 5.586 ( -4.230 8.105 0.000) 9.142 5.891 ( -6.375 2.547 0.000) 6.865 6.076 ( -2.392 -3.932 0.000) 4.602 6.280 ( -2.249 1.768 0.000) 2.860 6.395 ( 0.348 4.676 0.000) 4.688 6.500 ( -0.828 -0.820 0.000) 1.165 6.575 ( -5.988 -2.464 0.000) 6.475 6.597 ( -1.807 -4.751 0.000) 5.083 6.753 ( 1.499 13.163 0.000) 13.248 6.793 ( -5.451 -1.912 0.000) 5.777 6.885 ( -9.347 0.602 0.000) 9.367 6.926 ( -7.678 3.014 0.000) 8.249 6.965 ( -2.810 -0.496 0.000) 2.854 6.994 ( -8.959 4.487 0.000) 10.020 7.156 ( -2.851 -4.670 0.000) 5.471 7.219 ( -4.623 -2.745 0.000) 5.377 7.276 ( 2.009 -6.842 0.000) 7.131 7.347 ( 3.484 -1.012 0.000) 3.628 7.374 ( -4.056 -12.791 0.000) 13.419 7.488 ( -0.347 -5.221 0.000) 5.233 7.669 ( 2.865 -0.076 0.000) 2.866 7.846 ( -7.821 -19.032 0.000) 20.576 7.981 ( 6.941 7.274 0.000) 10.054 8.227 ( 2.967 -1.336 0.000) 3.253 8.385 ( -1.171 -1.845 0.000) 2.186 8.629 ( 1.133 0.252 0.000) 1.161 8.647 ( -5.050 5.965 0.000) 7.815 8.826 ( -10.507 -9.217 0.000) 13.977 9.333 ( 5.134 2.589 0.000) 5.750 10.079 ( -8.683 -1.039 0.000) 8.745 10.327 ( 6.114 1.036 0.000) 6.201 10.717 ( -7.148 9.698 0.000) 12.047 11.399 ( 3.336 -3.933 0.000) 5.157 11.584 ( 2.389 2.884 0.000) 3.744 12.916 ( 7.574 -6.974 0.000) 10.296 13.253 ( 4.178 4.885 0.000) 6.428 14.523 ( 1.470 0.833 0.000) 1.689 14.670 ( -1.964 -0.761 0.000) 2.107 16.201 ( -4.677 -3.610 0.000) 5.908 16.350 ( -6.787 -0.289 0.000) 6.793 17.961 ( 0.970 -3.606 0.000) 3.734 18.080 ( -2.073 -2.672 0.000) 3.382 18.253 ( 1.421 3.401 0.000) 3.686 18.313 ( 0.572 2.580 0.000) 2.642 20.475 ( 1.960 -1.208 0.000) 2.302 20.638 ( -1.019 -1.334 0.000) 1.679 26.420 ( 3.555 2.224 0.000) 4.193 26.690 ( -1.263 2.470 0.000) 2.774 27.185 ( 1.933 1.304 0.000) 2.332 27.461 ( -2.964 4.988 0.000) 5.802 27.581 ( 8.620 -4.001 0.000) 9.503 27.684 ( 10.265 -2.058 0.000) 10.470 28.463 ( -7.883 0.207 0.000) 7.886 28.920 ( -15.101 -7.655 0.000) 16.930 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 24.737 13.680 0.000) 28.268 2.354 ( 35.568 -12.618 0.000) 37.740 2.501 ( -1.607 2.097 0.000) 2.642 2.626 ( 4.154 -0.310 0.000) 4.166 2.758 ( -6.351 1.493 0.000) 6.524 3.242 ( 10.753 -0.339 0.000) 10.758 3.474 ( 0.491 -2.854 0.000) 2.896 3.656 ( 0.848 4.262 0.000) 4.345 3.660 ( 3.105 2.074 0.000) 3.734 3.750 ( -5.888 -0.055 0.000) 5.888 3.803 ( -6.122 2.710 0.000) 6.695 3.902 ( 12.809 9.350 0.000) 15.858 4.025 ( 6.944 7.479 0.000) 10.205 4.257 ( 5.542 10.858 0.000) 12.191 4.320 ( 17.798 10.659 0.000) 20.746 4.411 ( -7.006 -13.701 0.000) 15.388 4.480 ( 8.823 1.864 0.000) 9.018 4.604 ( -5.705 2.193 0.000) 6.112 4.641 ( 7.818 0.217 0.000) 7.821 4.919 ( -3.528 -4.220 0.000) 5.501 5.168 ( 17.751 -0.218 0.000) 17.753 5.207 ( 23.445 -3.484 0.000) 23.703 5.296 ( -15.110 15.674 0.000) 21.772 5.494 ( 7.243 -1.361 0.000) 7.370 5.642 ( 3.225 0.691 0.000) 3.298 5.855 ( -4.096 4.076 0.000) 5.779 5.956 ( -12.652 -7.696 0.000) 14.809 6.106 ( -15.546 -2.561 0.000) 15.756 6.170 ( -18.049 -2.694 0.000) 18.249 6.220 ( -17.340 3.328 0.000) 17.656 6.500 ( -0.202 -1.158 0.000) 1.176 6.554 ( -1.917 -1.737 0.000) 2.587 6.639 ( 0.253 4.106 0.000) 4.114 6.640 ( -3.370 2.152 0.000) 3.999 6.795 ( -9.106 2.683 0.000) 9.493 6.816 ( -6.265 5.332 0.000) 8.227 6.943 ( 1.218 -3.467 0.000) 3.674 6.989 ( 5.948 0.422 0.000) 5.963 7.056 ( -1.951 -4.922 0.000) 5.295 7.256 ( -4.722 -8.663 0.000) 9.867 7.356 ( 7.019 -5.068 0.000) 8.657 7.368 ( 3.669 -5.771 0.000) 6.839 7.398 ( 1.216 -1.061 0.000) 1.614 7.513 ( 5.208 0.164 0.000) 5.211 7.606 ( -6.155 -4.255 0.000) 7.483 7.749 ( -2.056 -9.104 0.000) 9.333 8.223 ( 13.180 4.761 0.000) 14.013 8.298 ( 3.185 -2.012 0.000) 3.767 8.344 ( -1.457 -3.625 0.000) 3.907 8.502 ( -6.184 -0.279 0.000) 6.190 8.605 ( -3.702 -0.033 0.000) 3.702 8.625 ( -10.394 3.966 0.000) 11.125 9.470 ( 7.861 2.749 0.000) 8.327 9.875 ( -10.378 1.483 0.000) 10.484 10.425 ( 3.505 1.575 0.000) 3.842 10.580 ( -5.330 7.411 0.000) 9.129 11.482 ( 4.183 -4.771 0.000) 6.345 11.602 ( -0.681 -0.134 0.000) 0.694 13.088 ( 8.132 -7.994 0.000) 11.403 13.296 ( -0.378 -0.260 0.000) 0.459 14.556 ( 1.598 0.618 0.000) 1.713 14.628 ( -1.930 -0.166 0.000) 1.937 16.126 ( -1.783 -1.257 0.000) 2.181 16.222 ( -5.296 2.216 0.000) 5.741 17.984 ( 1.112 -4.160 0.000) 4.306 18.040 ( -1.697 -3.392 0.000) 3.792 18.280 ( 1.189 3.362 0.000) 3.566 18.315 ( -0.299 2.671 0.000) 2.688 20.523 ( 2.384 -1.851 0.000) 3.018 20.611 ( -1.599 -1.828 0.000) 2.428 26.502 ( 4.043 2.283 0.000) 4.643 26.649 ( -2.592 2.634 0.000) 3.695 27.238 ( 3.043 2.119 0.000) 3.707 27.390 ( -3.736 4.110 0.000) 5.555 27.791 ( 10.945 -5.088 0.000) 12.070 27.935 ( 13.436 -2.984 0.000) 13.764 28.264 ( -10.682 -1.293 0.000) 10.760 28.582 ( -16.548 -5.727 0.000) 17.511 ======================= Grid point 13 (9/45) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( -18.392 7.506 0.000) 19.865 2.281 ( 18.392 7.506 0.000) 19.865 2.681 ( -1.750 0.370 0.000) 1.789 2.681 ( 1.750 0.370 0.000) 1.789 3.027 ( -27.312 -9.712 0.000) 28.987 3.027 ( 27.312 -9.712 0.000) 28.987 3.551 ( -9.058 0.599 0.000) 9.078 3.551 ( 9.058 0.599 0.000) 9.078 3.688 ( -3.317 3.183 0.000) 4.597 3.688 ( 3.317 3.183 0.000) 4.597 3.876 ( -10.273 -4.774 0.000) 11.329 3.876 ( 10.273 -4.774 0.000) 11.329 4.271 ( -13.763 6.945 0.000) 15.416 4.271 ( 13.763 6.945 0.000) 15.416 4.279 ( -2.041 -0.651 0.000) 2.142 4.279 ( 2.041 -0.651 0.000) 2.142 4.791 ( -8.843 -4.207 0.000) 9.793 4.791 ( 8.843 -4.207 0.000) 9.793 4.854 ( -20.297 21.467 0.000) 29.544 4.854 ( 20.297 21.467 0.000) 29.544 5.184 ( -37.457 1.954 0.000) 37.508 5.184 ( 37.457 1.954 0.000) 37.508 5.577 ( -12.453 -2.600 0.000) 12.721 5.577 ( 12.453 -2.600 0.000) 12.721 5.679 ( -19.025 -4.038 0.000) 19.449 5.679 ( 19.025 -4.038 0.000) 19.449 5.811 ( -17.472 1.952 0.000) 17.581 5.811 ( 17.472 1.952 0.000) 17.581 5.988 ( -5.433 -0.845 0.000) 5.499 5.988 ( 5.433 -0.845 0.000) 5.499 6.517 ( -1.490 0.292 0.000) 1.518 6.517 ( 1.490 0.292 0.000) 1.518 6.635 ( -4.009 -3.237 0.000) 5.152 6.635 ( 4.009 -3.237 0.000) 5.152 6.705 ( -4.473 4.717 0.000) 6.500 6.705 ( 4.473 4.717 0.000) 6.500 7.000 ( -3.546 -4.254 0.000) 5.538 7.000 ( 3.546 -4.254 0.000) 5.538 7.129 ( -6.849 -2.208 0.000) 7.196 7.129 ( 6.849 -2.208 0.000) 7.196 7.404 ( -0.492 -5.428 0.000) 5.450 7.404 ( 0.492 -5.428 0.000) 5.450 7.473 ( -5.951 -6.746 0.000) 8.996 7.473 ( 5.951 -6.746 0.000) 8.996 7.682 ( -6.255 2.118 0.000) 6.604 7.682 ( 6.255 2.118 0.000) 6.604 8.354 ( -3.395 -1.034 0.000) 3.549 8.354 ( 3.395 -1.034 0.000) 3.549 8.437 ( -4.181 1.168 0.000) 4.341 8.437 ( 4.181 1.168 0.000) 4.341 8.467 ( -9.414 1.584 0.000) 9.546 8.467 ( 9.414 1.584 0.000) 9.546 9.658 ( -9.893 2.562 0.000) 10.219 9.658 ( 9.893 2.562 0.000) 10.219 10.492 ( -3.300 3.787 0.000) 5.023 10.492 ( 3.300 3.787 0.000) 5.023 11.561 ( -3.054 -3.079 0.000) 4.337 11.561 ( 3.054 -3.079 0.000) 4.337 13.234 ( -5.327 -5.274 0.000) 7.496 13.234 ( 5.327 -5.274 0.000) 7.496 14.590 ( -1.690 0.295 0.000) 1.715 14.590 ( 1.690 0.295 0.000) 1.715 16.136 ( -2.570 1.482 0.000) 2.967 16.136 ( 2.570 1.482 0.000) 2.967 18.009 ( -1.284 -3.926 0.000) 4.130 18.009 ( 1.284 -3.926 0.000) 4.130 18.302 ( -0.875 2.928 0.000) 3.056 18.302 ( 0.875 2.928 0.000) 3.056 20.571 ( -2.151 -2.005 0.000) 2.940 20.571 ( 2.151 -2.005 0.000) 2.940 26.584 ( -3.614 2.402 0.000) 4.339 26.584 ( 3.614 2.402 0.000) 4.339 27.310 ( -3.726 3.097 0.000) 4.845 27.310 ( 3.726 3.097 0.000) 4.845 28.029 ( -11.474 -3.632 0.000) 12.035 28.029 ( 11.474 -3.632 0.000) 12.035 28.242 ( -15.573 -4.164 0.000) 16.120 28.242 ( 15.573 -4.164 0.000) 16.120 ======================= Grid point 20 (10/45) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 17.009 17.009 0.000) 24.054 1.723 ( 21.802 21.802 0.000) 30.832 2.522 ( 4.082 4.082 0.000) 5.772 2.543 ( 2.478 2.478 0.000) 3.504 2.850 ( -1.995 -1.995 0.000) 2.821 3.000 ( 4.412 4.412 0.000) 6.240 3.444 ( 3.342 3.342 0.000) 4.726 3.740 ( 27.947 27.947 0.000) 39.523 3.783 ( -1.845 -1.845 0.000) 2.609 3.786 ( 8.806 8.806 0.000) 12.453 3.788 ( -2.459 -2.459 0.000) 3.478 3.870 ( -1.147 -1.147 0.000) 1.621 4.199 ( -0.115 -0.115 0.000) 0.163 4.234 ( 7.673 7.673 0.000) 10.852 4.275 ( 2.225 2.225 0.000) 3.147 4.283 ( -0.240 -0.240 0.000) 0.339 4.530 ( 4.885 4.885 0.000) 6.909 4.607 ( -0.240 -0.240 0.000) 0.339 4.722 ( 10.727 10.727 0.000) 15.171 4.774 ( 8.675 8.675 0.000) 12.268 4.838 ( -2.052 -2.052 0.000) 2.902 4.935 ( -2.662 -2.662 0.000) 3.764 5.382 ( -1.050 -1.050 0.000) 1.486 5.557 ( 0.558 0.558 0.000) 0.790 5.700 ( 2.655 2.655 0.000) 3.754 5.814 ( -1.674 -1.674 0.000) 2.367 6.138 ( 0.767 0.767 0.000) 1.085 6.221 ( -6.514 -6.514 0.000) 9.212 6.424 ( -12.191 -12.191 0.000) 17.240 6.485 ( -0.385 -0.385 0.000) 0.544 6.551 ( 3.921 3.921 0.000) 5.545 6.559 ( 3.164 3.164 0.000) 4.474 6.730 ( -6.290 -6.290 0.000) 8.895 6.841 ( 0.637 0.637 0.000) 0.901 6.855 ( -7.288 -7.288 0.000) 10.307 6.897 ( -15.854 -15.854 0.000) 22.421 6.964 ( -0.950 -0.950 0.000) 1.343 7.018 ( -0.095 -0.095 0.000) 0.135 7.024 ( -4.310 -4.310 0.000) 6.095 7.137 ( -1.974 -1.974 0.000) 2.792 7.165 ( -1.856 -1.856 0.000) 2.625 7.206 ( -2.131 -2.131 0.000) 3.013 7.383 ( 8.575 8.575 0.000) 12.127 7.395 ( -3.229 -3.229 0.000) 4.567 7.538 ( -6.834 -6.834 0.000) 9.665 7.629 ( -4.327 -4.327 0.000) 6.120 8.146 ( 8.644 8.644 0.000) 12.225 8.226 ( 1.273 1.273 0.000) 1.801 8.318 ( -4.590 -4.590 0.000) 6.492 8.590 ( -7.555 -7.555 0.000) 10.685 8.631 ( -0.356 -0.356 0.000) 0.503 8.777 ( 0.839 0.839 0.000) 1.187 9.416 ( 5.335 5.335 0.000) 7.545 10.028 ( -4.132 -4.132 0.000) 5.844 10.396 ( 4.425 4.425 0.000) 6.257 10.802 ( -1.395 -1.395 0.000) 1.973 11.353 ( -0.211 -0.211 0.000) 0.298 11.609 ( -0.569 -0.569 0.000) 0.804 12.849 ( 0.905 0.905 0.000) 1.280 13.298 ( -0.547 -0.547 0.000) 0.774 14.545 ( 1.229 1.229 0.000) 1.739 14.648 ( -1.180 -1.180 0.000) 1.668 16.133 ( -2.212 -2.212 0.000) 3.128 16.321 ( -2.417 -2.417 0.000) 3.419 17.915 ( -0.992 -0.992 0.000) 1.403 18.019 ( -2.882 -2.882 0.000) 4.076 18.307 ( 1.900 1.900 0.000) 2.687 18.355 ( 1.140 1.140 0.000) 1.612 20.463 ( 0.204 0.204 0.000) 0.289 20.604 ( -1.811 -1.811 0.000) 2.561 26.486 ( 3.820 3.820 0.000) 5.402 26.735 ( 1.146 1.146 0.000) 1.620 27.229 ( 2.886 2.886 0.000) 4.082 27.558 ( 2.513 2.513 0.000) 3.554 27.580 ( 1.716 1.716 0.000) 2.427 27.652 ( 3.429 3.429 0.000) 4.849 28.388 ( -7.390 -7.390 0.000) 10.451 28.702 ( -12.553 -12.553 0.000) 17.753 ======================= Grid point 21 (11/45) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 18.304 16.559 0.000) 24.683 2.183 ( 29.112 -1.832 0.000) 29.170 2.557 ( -0.382 2.968 0.000) 2.993 2.622 ( 3.657 0.005 0.000) 3.657 2.785 ( -4.458 0.688 0.000) 4.510 3.192 ( 11.215 -1.950 0.000) 11.383 3.402 ( -17.135 -6.771 0.000) 18.424 3.585 ( -1.925 -6.765 0.000) 7.034 3.728 ( -2.976 -2.443 0.000) 3.851 3.747 ( -0.122 3.947 0.000) 3.949 3.912 ( -2.244 7.453 0.000) 7.784 3.977 ( -9.865 -6.583 0.000) 11.860 4.218 ( 5.646 9.706 0.000) 11.229 4.244 ( 3.365 0.391 0.000) 3.387 4.466 ( 9.548 -3.914 0.000) 10.319 4.481 ( -5.245 10.592 0.000) 11.819 4.651 ( 30.427 18.017 0.000) 35.361 4.702 ( -9.246 6.567 0.000) 11.341 4.797 ( -4.373 -6.734 0.000) 8.030 4.869 ( 19.572 19.285 0.000) 27.477 5.119 ( 19.275 -1.271 0.000) 19.317 5.178 ( 21.525 2.125 0.000) 21.630 5.446 ( -10.323 -6.316 0.000) 12.102 5.476 ( 10.326 0.722 0.000) 10.352 5.674 ( -5.322 5.966 0.000) 7.995 5.888 ( 5.959 3.165 0.000) 6.748 6.003 ( -20.002 5.113 0.000) 20.645 6.017 ( -13.246 -5.106 0.000) 14.196 6.104 ( -8.682 -2.083 0.000) 8.929 6.281 ( -20.678 0.989 0.000) 20.701 6.543 ( 0.736 5.193 0.000) 5.244 6.562 ( -9.842 -11.773 0.000) 15.345 6.564 ( 0.758 2.429 0.000) 2.545 6.720 ( 1.677 2.260 0.000) 2.814 6.775 ( -13.148 3.422 0.000) 13.586 6.860 ( -5.422 -4.467 0.000) 7.025 6.898 ( 6.216 -7.391 0.000) 9.657 6.925 ( 1.974 1.470 0.000) 2.461 7.005 ( 2.203 -2.644 0.000) 3.441 7.127 ( -0.624 -0.865 0.000) 1.067 7.213 ( 2.665 -6.578 0.000) 7.097 7.225 ( 2.293 -6.689 0.000) 7.071 7.328 ( -2.805 -4.589 0.000) 5.378 7.486 ( -8.758 -6.864 0.000) 11.127 7.486 ( 3.407 -11.412 0.000) 11.910 7.618 ( 5.875 1.483 0.000) 6.059 8.239 ( 0.182 -3.178 0.000) 3.183 8.303 ( 5.655 1.523 0.000) 5.856 8.337 ( 9.036 5.628 0.000) 10.645 8.454 ( -5.635 -3.373 0.000) 6.567 8.600 ( -2.857 -0.550 0.000) 2.910 8.717 ( -6.835 3.195 0.000) 7.545 9.554 ( 7.701 5.195 0.000) 9.290 9.904 ( -7.444 0.838 0.000) 7.491 10.489 ( 4.343 3.962 0.000) 5.879 10.709 ( -6.071 4.042 0.000) 7.294 11.388 ( 3.334 -3.663 0.000) 4.952 11.564 ( -3.473 -3.272 0.000) 4.772 12.936 ( 6.562 -5.565 0.000) 8.604 13.234 ( -5.282 -5.294 0.000) 7.479 14.572 ( 1.233 0.846 0.000) 1.495 14.623 ( -1.239 -0.327 0.000) 1.282 16.122 ( 1.186 0.911 0.000) 1.495 16.254 ( -3.751 0.735 0.000) 3.822 17.910 ( 0.414 -2.640 0.000) 2.672 17.965 ( -2.170 -3.399 0.000) 4.033 18.338 ( 1.061 2.008 0.000) 2.271 18.364 ( -0.116 1.625 0.000) 1.629 20.482 ( 1.518 -1.609 0.000) 2.212 20.564 ( -2.025 -2.464 0.000) 3.189 26.573 ( 4.355 4.378 0.000) 6.175 26.726 ( -1.974 4.242 0.000) 4.679 27.305 ( 4.259 4.216 0.000) 5.993 27.510 ( -4.869 7.047 0.000) 8.565 27.685 ( 9.100 -4.178 0.000) 10.013 27.849 ( 11.836 -4.923 0.000) 12.819 28.177 ( -11.915 -7.114 0.000) 13.877 28.416 ( -14.212 -9.691 0.000) 17.202 ======================= Grid point 22 (12/45) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -10.141 8.445 0.000) 13.197 2.461 ( 10.141 8.445 0.000) 13.197 2.690 ( -3.534 0.435 0.000) 3.560 2.690 ( 3.534 0.435 0.000) 3.560 2.812 ( -29.554 -9.342 0.000) 30.996 2.812 ( 29.554 -9.342 0.000) 30.996 3.519 ( -11.014 -3.921 0.000) 11.691 3.519 ( 11.014 -3.921 0.000) 11.691 3.747 ( -7.559 -7.232 0.000) 10.461 3.747 ( 7.559 -7.232 0.000) 10.461 3.796 ( -4.952 6.921 0.000) 8.510 3.796 ( 4.952 6.921 0.000) 8.510 4.348 ( -6.173 5.802 0.000) 8.472 4.348 ( 6.173 5.802 0.000) 8.472 4.448 ( -12.229 8.818 0.000) 15.077 4.448 ( 12.229 8.818 0.000) 15.077 4.667 ( -7.301 -7.221 0.000) 10.269 4.667 ( 7.301 -7.221 0.000) 10.269 5.142 ( -17.250 3.130 0.000) 17.531 5.142 ( 17.250 3.130 0.000) 17.531 5.408 ( -21.499 14.421 0.000) 25.888 5.408 ( 21.499 14.421 0.000) 25.888 5.503 ( -8.162 2.779 0.000) 8.622 5.503 ( 8.162 2.779 0.000) 8.622 5.611 ( -15.777 -1.363 0.000) 15.836 5.611 ( 15.777 -1.363 0.000) 15.836 5.854 ( -15.585 2.288 0.000) 15.752 5.854 ( 15.585 2.288 0.000) 15.752 6.004 ( -4.646 2.366 0.000) 5.213 6.004 ( 4.646 2.366 0.000) 5.213 6.531 ( -6.783 -4.102 0.000) 7.927 6.531 ( 6.783 -4.102 0.000) 7.927 6.568 ( -0.758 4.292 0.000) 4.358 6.568 ( 0.758 4.292 0.000) 4.358 6.752 ( -2.801 -2.546 0.000) 3.785 6.752 ( 2.801 -2.546 0.000) 3.785 6.992 ( -3.030 2.049 0.000) 3.658 6.992 ( 3.030 2.049 0.000) 3.658 7.069 ( -5.911 -2.185 0.000) 6.302 7.069 ( 5.911 -2.185 0.000) 6.302 7.268 ( -2.955 -7.647 0.000) 8.198 7.268 ( 2.955 -7.647 0.000) 8.198 7.308 ( -6.592 -7.781 0.000) 10.198 7.308 ( 6.592 -7.781 0.000) 10.198 7.599 ( -5.530 -9.522 0.000) 11.011 7.599 ( 5.530 -9.522 0.000) 11.011 8.318 ( -5.504 -2.221 0.000) 5.935 8.318 ( 5.504 -2.221 0.000) 5.935 8.503 ( -6.418 1.603 0.000) 6.615 8.503 ( 6.418 1.603 0.000) 6.615 8.512 ( -11.241 5.323 0.000) 12.438 8.512 ( 11.241 5.323 0.000) 12.438 9.730 ( -8.697 3.972 0.000) 9.561 9.730 ( 8.697 3.972 0.000) 9.561 10.587 ( -5.203 4.679 0.000) 6.997 10.587 ( 5.203 4.679 0.000) 6.997 11.476 ( -4.586 -4.630 0.000) 6.517 11.476 ( 4.586 -4.630 0.000) 6.517 13.093 ( -7.686 -7.485 0.000) 10.728 13.093 ( 7.686 -7.485 0.000) 10.728 14.597 ( -1.194 0.346 0.000) 1.243 14.597 ( 1.194 0.346 0.000) 1.243 16.175 ( -3.488 2.019 0.000) 4.030 16.175 ( 3.488 2.019 0.000) 4.030 17.928 ( -1.295 -3.377 0.000) 3.617 17.928 ( 1.295 -3.377 0.000) 3.617 18.355 ( -0.631 1.864 0.000) 1.968 18.355 ( 0.631 1.864 0.000) 1.968 20.521 ( -2.010 -2.489 0.000) 3.200 20.521 ( 2.010 -2.489 0.000) 3.200 26.662 ( -3.867 4.913 0.000) 6.253 26.662 ( 3.867 4.913 0.000) 6.253 27.404 ( -5.042 5.722 0.000) 7.626 27.404 ( 5.042 5.722 0.000) 7.626 27.916 ( -12.310 -6.818 0.000) 14.073 27.916 ( 12.310 -6.818 0.000) 14.073 28.120 ( -13.711 -7.178 0.000) 15.476 28.120 ( 13.711 -7.178 0.000) 15.476 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 12.765 12.765 0.000) 18.053 2.454 ( 11.564 11.564 0.000) 16.354 2.611 ( 1.506 1.506 0.000) 2.130 2.630 ( 1.273 1.273 0.000) 1.800 2.773 ( -2.008 -2.008 0.000) 2.840 3.098 ( -19.228 -19.228 0.000) 27.193 3.225 ( 5.202 5.202 0.000) 7.357 3.523 ( -0.078 -0.078 0.000) 0.111 3.656 ( -4.042 -4.042 0.000) 5.716 3.743 ( -13.612 -13.612 0.000) 19.250 3.836 ( 4.919 4.919 0.000) 6.956 4.038 ( 1.558 1.558 0.000) 2.203 4.320 ( 6.411 6.411 0.000) 9.067 4.378 ( 0.471 0.471 0.000) 0.666 4.418 ( 8.265 8.265 0.000) 11.688 4.646 ( -7.425 -7.425 0.000) 10.500 4.647 ( 0.705 0.705 0.000) 0.997 4.770 ( -2.691 -2.691 0.000) 3.805 4.860 ( 2.875 2.875 0.000) 4.066 5.224 ( 18.621 18.621 0.000) 26.334 5.238 ( -10.924 -10.924 0.000) 15.449 5.340 ( 13.384 13.384 0.000) 18.928 5.389 ( 21.398 21.398 0.000) 30.261 5.587 ( 10.396 10.396 0.000) 14.702 5.804 ( 4.200 4.200 0.000) 5.939 5.894 ( -7.100 -7.100 0.000) 10.040 5.928 ( -8.132 -8.132 0.000) 11.501 5.986 ( 4.495 4.495 0.000) 6.357 6.103 ( -1.011 -1.011 0.000) 1.430 6.228 ( -8.414 -8.414 0.000) 11.899 6.426 ( -0.854 -0.854 0.000) 1.208 6.537 ( -7.640 -7.640 0.000) 10.804 6.635 ( 3.546 3.546 0.000) 5.015 6.684 ( 2.965 2.965 0.000) 4.194 6.715 ( -8.972 -8.972 0.000) 12.688 6.822 ( -6.367 -6.367 0.000) 9.004 6.909 ( 6.692 6.692 0.000) 9.464 6.937 ( 0.316 0.316 0.000) 0.447 6.979 ( 3.809 3.809 0.000) 5.387 7.103 ( -1.257 -1.257 0.000) 1.777 7.128 ( -0.502 -0.502 0.000) 0.710 7.142 ( -1.016 -1.016 0.000) 1.437 7.241 ( -3.955 -3.955 0.000) 5.593 7.250 ( -7.875 -7.875 0.000) 11.136 7.325 ( -8.353 -8.353 0.000) 11.813 7.550 ( -8.321 -8.321 0.000) 11.767 8.221 ( 1.230 1.230 0.000) 1.739 8.355 ( -3.046 -3.046 0.000) 4.308 8.434 ( 7.494 7.494 0.000) 10.598 8.447 ( 4.666 4.666 0.000) 6.599 8.579 ( -1.610 -1.610 0.000) 2.277 8.730 ( -2.308 -2.308 0.000) 3.263 9.680 ( 6.448 6.448 0.000) 9.119 9.892 ( -2.232 -2.232 0.000) 3.156 10.579 ( 4.432 4.432 0.000) 6.268 10.735 ( -1.397 -1.397 0.000) 1.976 11.346 ( -0.079 -0.079 0.000) 0.111 11.476 ( -4.719 -4.719 0.000) 6.674 12.880 ( 0.518 0.518 0.000) 0.732 13.095 ( -7.383 -7.383 0.000) 10.441 14.589 ( 0.751 0.751 0.000) 1.062 14.614 ( -0.469 -0.469 0.000) 0.663 16.159 ( 2.402 2.402 0.000) 3.397 16.250 ( -1.091 -1.091 0.000) 1.543 17.874 ( -0.827 -0.827 0.000) 1.169 17.905 ( -2.212 -2.212 0.000) 3.128 18.367 ( 0.922 0.922 0.000) 1.304 18.382 ( 0.267 0.267 0.000) 0.377 20.464 ( -0.109 -0.109 0.000) 0.154 20.514 ( -2.168 -2.168 0.000) 3.066 26.677 ( 5.208 5.208 0.000) 7.365 26.797 ( 1.592 1.592 0.000) 2.251 27.412 ( 5.831 5.831 0.000) 8.246 27.636 ( 0.905 0.905 0.000) 1.281 27.650 ( 1.668 1.668 0.000) 2.359 27.779 ( 2.340 2.340 0.000) 3.309 27.982 ( -10.711 -10.711 0.000) 15.148 28.191 ( -11.338 -11.338 0.000) 16.035 ======================= Grid point 31 (14/45) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( -2.462 4.706 0.000) 5.311 2.603 ( 2.462 4.706 0.000) 5.311 2.667 ( -20.334 -4.331 0.000) 20.790 2.667 ( 20.334 -4.331 0.000) 20.790 2.698 ( -4.700 0.307 0.000) 4.710 2.698 ( 4.700 0.307 0.000) 4.710 3.419 ( -11.985 -4.494 0.000) 12.800 3.419 ( 11.985 -4.494 0.000) 12.800 3.586 ( -2.334 -7.179 0.000) 7.549 3.586 ( 2.334 -7.179 0.000) 7.549 3.958 ( -6.363 7.775 0.000) 10.047 3.958 ( 6.363 7.775 0.000) 10.047 4.482 ( -7.328 -7.369 0.000) 10.392 4.482 ( 7.328 -7.369 0.000) 10.392 4.499 ( -9.923 8.364 0.000) 12.977 4.499 ( 9.923 8.364 0.000) 12.977 4.621 ( -9.441 4.528 0.000) 10.471 4.621 ( 9.441 4.528 0.000) 10.471 5.015 ( -9.953 -11.716 0.000) 15.373 5.015 ( 9.953 -11.716 0.000) 15.373 5.589 ( -13.208 11.745 0.000) 17.675 5.589 ( 13.208 11.745 0.000) 17.675 5.649 ( -12.948 4.499 0.000) 13.707 5.649 ( 12.948 4.499 0.000) 13.707 5.805 ( -9.540 10.795 0.000) 14.406 5.805 ( 9.540 10.795 0.000) 14.406 5.920 ( -16.432 4.708 0.000) 17.094 5.920 ( 16.432 4.708 0.000) 17.094 6.065 ( -2.771 2.766 0.000) 3.915 6.065 ( 2.771 2.766 0.000) 3.915 6.535 ( -5.884 -13.810 0.000) 15.011 6.535 ( 5.884 -13.810 0.000) 15.011 6.542 ( -13.270 6.041 0.000) 14.580 6.542 ( 13.270 6.041 0.000) 14.580 6.700 ( -1.666 5.235 0.000) 5.493 6.700 ( 1.666 5.235 0.000) 5.493 7.022 ( -3.564 -0.758 0.000) 3.644 7.022 ( 3.564 -0.758 0.000) 3.644 7.074 ( -6.262 1.546 0.000) 6.450 7.074 ( 6.262 1.546 0.000) 6.450 7.109 ( -1.689 -5.639 0.000) 5.886 7.109 ( 1.689 -5.639 0.000) 5.886 7.167 ( -4.339 -5.542 0.000) 7.038 7.167 ( 4.339 -5.542 0.000) 7.038 7.333 ( -10.281 -14.330 0.000) 17.636 7.333 ( 10.281 -14.330 0.000) 17.636 8.274 ( -3.559 -1.749 0.000) 3.966 8.274 ( 3.559 -1.749 0.000) 3.966 8.529 ( -3.134 0.830 0.000) 3.242 8.529 ( 3.134 0.830 0.000) 3.242 8.619 ( -7.937 4.105 0.000) 8.935 8.619 ( 7.937 4.105 0.000) 8.935 9.809 ( -5.431 3.128 0.000) 6.267 9.809 ( 5.431 3.128 0.000) 6.267 10.671 ( -4.137 3.008 0.000) 5.115 10.671 ( 4.137 3.008 0.000) 5.115 11.385 ( -3.505 -3.544 0.000) 4.984 11.385 ( 3.505 -3.544 0.000) 4.984 12.951 ( -5.698 -5.341 0.000) 7.810 12.951 ( 5.698 -5.341 0.000) 7.810 14.603 ( -0.599 0.196 0.000) 0.630 14.603 ( 0.599 0.196 0.000) 0.630 16.212 ( -2.372 1.369 0.000) 2.739 16.212 ( 2.372 1.369 0.000) 2.739 17.874 ( -0.741 -1.768 0.000) 1.917 17.874 ( 0.741 -1.768 0.000) 1.917 18.380 ( -0.366 0.637 0.000) 0.735 18.380 ( 0.366 0.637 0.000) 0.735 20.477 ( -1.267 -1.532 0.000) 1.988 20.477 ( 1.267 -1.532 0.000) 1.988 26.774 ( -3.458 5.109 0.000) 6.169 26.774 ( 3.458 5.109 0.000) 6.169 27.542 ( -6.353 7.162 0.000) 9.574 27.542 ( 6.353 7.162 0.000) 9.574 27.766 ( -8.834 -6.577 0.000) 11.013 27.766 ( 8.834 -6.577 0.000) 11.013 27.954 ( -10.856 -8.156 0.000) 13.578 27.954 ( 10.856 -8.156 0.000) 13.578 ======================= Grid point 44 (15/45) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( -0.000 -0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 4.064 ( -0.000 -0.000 0.000) 0.000 4.064 ( -0.000 -0.000 0.000) 0.000 4.376 ( -0.000 -0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.670 ( 0.000 0.000 0.000) 0.000 4.670 ( 0.000 0.000 0.000) 0.000 4.822 ( 0.000 0.000 0.000) 0.000 4.822 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.765 ( -0.000 -0.000 0.000) 0.000 5.765 ( 0.000 0.000 0.000) 0.000 5.885 ( -0.000 -0.000 0.000) 0.000 5.885 ( 0.000 0.000 0.000) 0.000 6.037 ( 0.000 0.000 0.000) 0.000 6.037 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.295 ( -0.000 -0.000 0.000) 0.000 6.295 ( 0.000 0.000 0.000) 0.000 6.687 ( -0.000 -0.000 0.000) 0.000 6.687 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 6.964 ( -0.000 -0.000 0.000) 0.000 6.964 ( 0.000 0.000 0.000) 0.000 7.079 ( -0.000 -0.000 0.000) 0.000 7.079 ( 0.000 0.000 0.000) 0.000 7.083 ( -0.000 -0.000 0.000) 0.000 7.083 ( 0.000 0.000 0.000) 0.000 7.108 ( 0.000 0.000 0.000) 0.000 7.108 ( 0.000 0.000 0.000) 0.000 7.119 ( 0.000 0.000 0.000) 0.000 7.119 ( 0.000 0.000 0.000) 0.000 8.254 ( 0.000 0.000 0.000) 0.000 8.254 ( 0.000 0.000 0.000) 0.000 8.538 ( -0.000 -0.000 0.000) 0.000 8.538 ( 0.000 0.000 0.000) 0.000 8.664 ( -0.000 -0.000 0.000) 0.000 8.664 ( 0.000 0.000 0.000) 0.000 9.845 ( -0.000 -0.000 0.000) 0.000 9.845 ( 0.000 0.000 0.000) 0.000 10.704 ( 0.000 0.000 0.000) 0.000 10.704 ( 0.000 0.000 0.000) 0.000 11.345 ( 0.000 0.000 0.000) 0.000 11.345 ( 0.000 0.000 0.000) 0.000 12.891 ( 0.000 0.000 0.000) 0.000 12.891 ( 0.000 0.000 0.000) 0.000 14.605 ( 0.000 0.000 0.000) 0.000 14.605 ( 0.000 0.000 0.000) 0.000 16.227 ( 0.000 0.000 0.000) 0.000 16.227 ( 0.000 0.000 0.000) 0.000 17.855 ( 0.000 0.000 0.000) 0.000 17.855 ( 0.000 0.000 0.000) 0.000 18.386 ( 0.000 0.000 0.000) 0.000 18.386 ( 0.000 0.000 0.000) 0.000 20.460 ( 0.000 0.000 0.000) 0.000 20.460 ( 0.000 0.000 0.000) 0.000 26.837 ( 0.000 0.000 0.000) 0.000 26.837 ( 0.000 0.000 0.000) 0.000 27.655 ( 0.000 0.000 0.000) 0.000 27.655 ( 0.000 0.000 0.000) 0.000 27.687 ( -0.000 -0.000 0.000) 0.000 27.687 ( 0.000 0.000 0.000) 0.000 27.830 ( -0.000 -0.000 0.000) 0.000 27.830 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.000 0.000 20.748) 20.748 0.431 ( 0.000 0.000 20.748) 20.748 1.237 ( 0.000 0.000 59.753) 59.753 2.192 ( -0.000 0.000 -1.222) 1.222 2.192 ( 0.000 0.000 -1.222) 1.222 2.860 ( -0.000 0.000 -3.805) 3.805 2.860 ( 0.000 0.000 -3.805) 3.805 3.189 ( 0.000 0.000 -1.708) 1.708 3.290 ( 0.000 0.000 5.506) 5.506 3.494 ( 0.000 0.000 6.913) 6.913 3.494 ( -0.000 -0.000 6.913) 6.913 3.829 ( 0.000 0.000 -7.161) 7.161 4.084 ( 0.000 -0.000 -3.862) 3.862 4.084 ( -0.000 -0.000 -3.862) 3.862 4.202 ( 0.000 -0.000 0.198) 0.198 4.202 ( 0.000 0.000 0.198) 0.198 4.382 ( 0.000 0.000 -1.702) 1.702 4.382 ( -0.000 -0.000 -1.702) 1.702 4.829 ( -0.000 0.000 -5.050) 5.050 5.083 ( 0.000 0.000 2.503) 2.503 5.134 ( -0.000 -0.000 2.291) 2.291 5.233 ( 0.000 0.000 0.764) 0.764 5.340 ( 0.000 0.000 -3.882) 3.882 5.505 ( -0.000 -0.000 -27.467) 27.467 6.019 ( 0.000 0.000 7.347) 7.347 6.147 ( 0.000 0.000 -0.126) 0.126 6.147 ( 0.000 0.000 -0.126) 0.126 6.200 ( -0.000 -0.000 1.416) 1.416 6.200 ( 0.000 0.000 1.416) 1.416 6.353 ( 0.000 0.000 1.779) 1.779 6.532 ( 0.000 0.000 -1.602) 1.602 6.561 ( 0.000 0.000 -1.494) 1.494 6.736 ( 0.000 0.000 -2.353) 2.353 6.736 ( 0.000 0.000 -2.353) 2.353 6.963 ( -0.000 -0.000 -0.770) 0.770 6.963 ( 0.000 0.000 -0.770) 0.770 7.060 ( 0.000 0.000 -0.936) 0.936 7.060 ( -0.000 -0.000 -0.936) 0.936 7.148 ( 0.000 0.000 6.466) 6.466 7.322 ( 0.000 0.000 3.106) 3.106 7.322 ( 0.000 -0.000 3.106) 3.106 7.478 ( -0.000 -0.000 -0.508) 0.508 7.478 ( 0.000 0.000 -0.508) 0.508 7.892 ( 0.000 0.000 4.989) 4.989 7.892 ( 0.000 0.000 4.989) 4.989 7.917 ( -0.000 0.000 -13.308) 13.308 7.955 ( 0.000 0.000 6.615) 6.615 8.202 ( 0.000 0.000 0.521) 0.521 8.298 ( -0.000 0.000 -6.279) 6.279 8.335 ( 0.000 0.000 -4.214) 4.214 8.335 ( 0.000 -0.000 -4.214) 4.214 8.430 ( -0.000 -0.000 -4.627) 4.627 9.573 ( 0.000 0.000 30.472) 30.472 9.855 ( 0.000 0.000 11.604) 11.604 10.654 ( 0.000 0.000 -7.185) 7.185 11.367 ( 0.000 0.000 0.131) 0.131 11.367 ( -0.000 0.000 0.131) 0.131 11.423 ( 0.000 0.000 -16.844) 16.844 12.793 ( 0.000 0.000 -0.137) 0.137 12.793 ( -0.000 -0.000 -0.137) 0.137 14.509 ( 0.000 0.000 3.105) 3.105 14.761 ( 0.000 0.000 -2.763) 2.763 16.391 ( -0.000 -0.000 3.743) 3.743 16.640 ( 0.000 0.000 -2.132) 2.132 17.980 ( 0.000 0.000 0.050) 0.050 17.980 ( 0.000 0.000 0.050) 0.050 18.163 ( 0.000 0.000 -0.001) 0.001 18.164 ( 0.000 0.000 -0.024) 0.024 20.437 ( 0.000 0.000 -0.108) 0.108 20.437 ( 0.000 0.000 -0.108) 0.108 26.349 ( -0.000 -0.000 3.332) 3.332 26.647 ( -0.000 -0.000 -3.480) 3.480 27.416 ( 0.000 0.000 -0.055) 0.055 27.416 ( 0.000 0.000 -0.055) 0.055 27.465 ( 0.000 0.000 0.153) 0.153 27.465 ( 0.000 0.000 0.153) 0.153 29.414 ( 0.000 0.000 1.190) 1.190 29.513 ( 0.000 0.000 -1.080) 1.080 ======================= Grid point 82 (17/45) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 38.811 0.000 9.505) 39.958 1.061 ( 23.051 0.000 26.538) 35.152 1.468 ( 33.870 0.000 24.766) 41.959 2.286 ( 7.878 0.000 0.586) 7.900 2.359 ( 13.586 0.000 6.045) 14.870 2.908 ( 1.979 0.000 -6.738) 7.023 2.920 ( 5.702 0.000 -4.632) 7.346 3.158 ( 2.419 0.000 1.325) 2.758 3.313 ( 2.747 0.000 4.579) 5.340 3.533 ( 3.450 0.000 7.562) 8.312 3.690 ( 15.398 0.000 4.184) 15.956 3.823 ( 0.050 0.000 -5.963) 5.963 4.091 ( -2.551 0.000 -1.683) 3.057 4.111 ( -2.499 0.000 -4.336) 5.004 4.184 ( 0.001 0.000 -0.683) 0.683 4.272 ( -9.933 0.000 12.099) 15.654 4.314 ( 7.113 0.000 -2.915) 7.688 4.436 ( 7.470 0.000 -0.508) 7.487 4.450 ( -2.780 0.000 5.078) 5.789 5.067 ( -1.330 0.000 1.967) 2.375 5.131 ( -9.428 0.000 1.231) 9.508 5.212 ( 6.718 0.000 -0.040) 6.718 5.337 ( -1.674 0.000 -3.841) 4.190 5.431 ( -4.098 0.000 -24.049) 24.396 5.830 ( -15.366 0.000 6.295) 16.605 6.040 ( -12.664 0.000 2.237) 12.860 6.184 ( 2.494 0.000 -0.261) 2.508 6.239 ( 2.171 0.000 2.680) 3.449 6.246 ( 5.918 0.000 -2.359) 6.371 6.386 ( 4.309 0.000 1.127) 4.454 6.546 ( 0.835 0.000 -1.181) 1.446 6.573 ( 1.155 0.000 -1.654) 2.018 6.679 ( -3.520 0.000 -1.895) 3.997 6.754 ( 0.693 0.000 -1.245) 1.424 6.915 ( -3.394 0.000 -3.110) 4.603 7.061 ( -0.099 0.000 -7.087) 7.088 7.067 ( -0.189 0.000 1.358) 1.371 7.136 ( 1.912 0.000 -4.369) 4.769 7.227 ( 1.669 0.000 5.365) 5.619 7.280 ( -1.500 0.000 -0.333) 1.536 7.412 ( 6.249 0.000 0.406) 6.262 7.415 ( -5.057 0.000 1.043) 5.164 7.502 ( 2.448 0.000 4.143) 4.812 7.685 ( -15.318 0.000 3.624) 15.741 7.731 ( -12.387 0.000 -0.102) 12.388 7.877 ( -1.438 0.000 4.275) 4.511 8.081 ( 3.752 0.000 -3.750) 5.305 8.279 ( -4.392 0.000 -5.056) 6.697 8.311 ( 1.358 0.000 -5.799) 5.956 8.479 ( 7.374 0.000 -0.239) 7.378 8.514 ( 5.918 0.000 -3.759) 7.011 8.822 ( 32.983 0.000 -35.035) 48.118 9.546 ( -2.334 0.000 26.511) 26.614 9.760 ( -5.919 0.000 9.303) 11.026 10.568 ( -6.957 0.000 -7.992) 10.595 10.776 ( -27.378 0.000 1.533) 27.421 11.421 ( 4.609 0.000 1.326) 4.795 11.587 ( 4.233 0.000 5.545) 6.976 12.895 ( 8.729 0.000 0.174) 8.730 12.962 ( 8.586 0.000 -2.702) 9.001 14.517 ( 0.741 0.000 2.873) 2.967 14.720 ( -2.504 0.000 -0.997) 2.695 16.319 ( -4.332 0.000 1.433) 4.563 16.537 ( -8.778 0.000 -2.168) 9.042 18.002 ( 1.656 0.000 0.216) 1.670 18.093 ( 2.973 0.000 -4.608) 5.484 18.170 ( 0.687 0.000 0.002) 0.687 18.184 ( 2.870 0.000 -1.689) 3.330 20.451 ( 1.293 0.000 -0.216) 1.311 20.525 ( 4.567 0.000 -6.146) 7.657 26.364 ( 1.560 0.000 2.952) 3.339 26.643 ( -0.385 0.000 -3.336) 3.358 27.356 ( -3.865 0.000 7.556) 8.487 27.448 ( -0.404 0.000 -0.054) 0.408 27.490 ( 5.511 0.000 0.613) 5.545 27.527 ( 5.935 0.000 -0.221) 5.940 28.948 ( -27.289 0.000 22.081) 35.103 29.291 ( -11.161 0.000 0.001) 11.161 ======================= Grid point 83 (18/45) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 17.562 0.000 27.995) 33.047 1.830 ( 37.171 0.000 5.010) 37.507 2.310 ( 30.403 0.000 -6.596) 31.110 2.458 ( 7.063 0.000 2.771) 7.587 2.740 ( 25.628 0.000 15.470) 29.935 2.871 ( -4.128 0.000 -2.777) 4.975 3.098 ( 11.356 0.000 -6.696) 13.183 3.376 ( 15.532 0.000 -3.685) 15.963 3.435 ( 9.248 0.000 4.961) 10.495 3.623 ( 4.521 0.000 7.676) 8.908 3.827 ( -0.562 0.000 -3.283) 3.331 3.954 ( -5.781 0.000 1.930) 6.095 3.964 ( -8.615 0.000 -1.460) 8.738 4.079 ( 19.951 0.000 1.784) 20.030 4.140 ( -4.458 0.000 8.069) 9.218 4.158 ( -2.237 0.000 -3.901) 4.497 4.400 ( 5.286 0.000 -4.474) 6.925 4.725 ( 16.494 0.000 -0.886) 16.517 4.738 ( 20.743 0.000 0.152) 20.744 4.883 ( -11.173 0.000 1.554) 11.281 5.018 ( -3.560 0.000 0.359) 3.578 5.201 ( -10.700 0.000 -5.143) 11.872 5.358 ( 1.199 0.000 -1.834) 2.191 5.407 ( -0.383 0.000 -11.765) 11.771 5.467 ( -12.166 0.000 4.982) 13.147 5.780 ( -8.042 0.000 -2.349) 8.378 6.236 ( 0.751 0.000 0.922) 1.189 6.278 ( 1.564 0.000 3.789) 4.099 6.344 ( 0.774 0.000 -2.185) 2.318 6.490 ( 4.162 0.000 0.243) 4.170 6.514 ( -3.428 0.000 0.913) 3.547 6.598 ( 0.622 0.000 -1.569) 1.688 6.689 ( 1.982 0.000 -4.009) 4.472 6.751 ( -2.097 0.000 -1.489) 2.572 6.815 ( -6.676 0.000 -3.055) 7.341 6.854 ( -14.568 0.000 -2.342) 14.755 6.897 ( -17.005 0.000 3.016) 17.270 7.141 ( -6.010 0.000 7.187) 9.368 7.193 ( -4.018 0.000 -3.597) 5.393 7.253 ( 3.496 0.000 2.638) 4.379 7.368 ( 1.762 0.000 1.680) 2.434 7.391 ( 1.117 0.000 3.237) 3.425 7.474 ( -10.280 0.000 -6.283) 12.048 7.503 ( 2.661 0.000 -3.133) 4.111 7.750 ( 2.461 0.000 6.045) 6.527 7.903 ( 9.677 0.000 3.504) 10.292 8.071 ( -7.138 0.000 -1.449) 7.283 8.221 ( 1.506 0.000 -5.519) 5.721 8.346 ( 1.829 0.000 -3.973) 4.374 8.554 ( -0.560 0.000 2.658) 2.716 8.601 ( 1.780 0.000 -2.346) 2.944 8.994 ( -10.773 0.000 -2.193) 10.994 9.499 ( -1.267 0.000 16.539) 16.587 9.798 ( 6.862 0.000 -13.296) 14.962 10.368 ( -12.321 0.000 -3.242) 12.740 10.423 ( -5.801 0.000 -8.702) 10.458 11.532 ( 5.326 0.000 3.309) 6.270 11.659 ( 2.626 0.000 8.711) 9.098 13.100 ( 9.452 0.000 0.266) 9.455 13.109 ( 6.083 0.000 0.460) 6.101 14.538 ( 1.189 0.000 2.253) 2.548 14.671 ( -2.184 0.000 -0.723) 2.300 16.231 ( -4.136 0.000 -1.024) 4.261 16.328 ( -9.850 0.000 -1.726) 10.000 18.033 ( 1.138 0.000 0.311) 1.179 18.097 ( -0.876 0.000 -1.227) 1.507 18.193 ( 1.462 0.000 0.001) 1.462 18.243 ( 1.836 0.000 -2.482) 3.087 20.487 ( 2.060 0.000 -0.512) 2.123 20.583 ( 1.313 0.000 -5.181) 5.345 26.413 ( 2.923 0.000 1.847) 3.457 26.629 ( -0.989 0.000 -2.872) 3.038 27.303 ( -1.051 0.000 9.004) 9.065 27.421 ( -1.785 0.000 1.262) 2.186 27.654 ( 9.270 0.000 0.468) 9.281 27.700 ( 10.228 0.000 -0.653) 10.249 28.555 ( -13.370 0.000 10.419) 16.950 28.985 ( -16.904 0.000 -1.956) 17.017 ======================= Grid point 84 (19/45) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 21.880 0.000 15.647) 26.899 2.476 ( 9.045 0.000 0.943) 9.094 2.573 ( 12.541 0.000 -0.394) 12.547 2.623 ( 5.866 0.000 -0.908) 5.936 2.801 ( 2.649 0.000 6.411) 6.937 3.253 ( 14.856 0.000 5.582) 15.870 3.401 ( 14.416 0.000 -11.159) 18.230 3.545 ( -5.128 0.000 3.287) 6.091 3.654 ( 3.848 0.000 -7.121) 8.095 3.734 ( -6.410 0.000 -1.457) 6.574 3.774 ( 11.131 0.000 4.206) 11.899 3.853 ( 2.375 0.000 2.604) 3.525 3.958 ( 5.531 0.000 1.624) 5.765 4.130 ( -0.120 0.000 -7.292) 7.293 4.168 ( 11.338 0.000 7.395) 13.536 4.457 ( 6.207 0.000 -0.654) 6.242 4.573 ( 13.431 0.000 -1.433) 13.507 4.656 ( 2.838 0.000 5.026) 5.772 4.808 ( -12.929 0.000 -1.081) 12.974 4.840 ( -17.732 0.000 0.017) 17.732 5.111 ( -8.799 0.000 9.219) 12.743 5.216 ( 20.226 0.000 0.307) 20.228 5.260 ( 24.605 0.000 0.478) 24.610 5.435 ( 4.974 0.000 -6.534) 8.212 5.548 ( 5.367 0.000 -7.095) 8.896 5.738 ( 0.586 0.000 -7.208) 7.232 6.100 ( -15.028 0.000 -0.874) 15.054 6.115 ( -29.915 0.000 1.542) 29.955 6.206 ( -17.693 0.000 1.606) 17.766 6.251 ( -8.975 0.000 3.599) 9.669 6.526 ( -5.272 0.000 -2.377) 5.783 6.536 ( 0.701 0.000 -1.069) 1.278 6.564 ( -0.647 0.000 -0.459) 0.793 6.608 ( -1.716 0.000 -0.718) 1.861 6.737 ( -1.396 0.000 -0.653) 1.541 6.741 ( -1.547 0.000 2.189) 2.680 6.894 ( 7.234 0.000 -3.280) 7.943 7.123 ( -1.491 0.000 -2.402) 2.827 7.134 ( 3.928 0.000 7.615) 8.568 7.235 ( -5.332 0.000 -3.743) 6.515 7.404 ( 4.568 0.000 0.724) 4.625 7.436 ( 2.534 0.000 1.948) 3.196 7.463 ( 5.247 0.000 2.108) 5.654 7.549 ( 0.856 0.000 -0.900) 1.243 7.696 ( -4.204 0.000 2.825) 5.065 7.850 ( -12.443 0.000 -0.954) 12.479 8.178 ( 11.809 0.000 0.252) 11.812 8.275 ( 2.393 0.000 -5.544) 6.039 8.391 ( 3.004 0.000 -0.099) 3.005 8.482 ( -4.665 0.000 3.892) 6.076 8.568 ( -5.348 0.000 -0.367) 5.361 8.714 ( -11.706 0.000 6.170) 13.232 9.524 ( 3.922 0.000 7.194) 8.194 9.817 ( -5.657 0.000 -4.080) 6.974 10.254 ( 0.434 0.000 -13.834) 13.841 10.337 ( -2.673 0.000 -9.999) 10.350 11.628 ( 3.598 0.000 5.067) 6.215 11.692 ( 0.525 0.000 8.279) 8.296 13.225 ( 4.701 0.000 0.393) 4.718 13.253 ( 4.654 0.000 -0.176) 4.657 14.565 ( 1.346 0.000 1.467) 1.990 14.629 ( -1.829 0.000 -0.095) 1.831 16.151 ( -3.221 0.000 -1.067) 3.393 16.164 ( -5.250 0.000 -0.901) 5.327 18.050 ( 0.566 0.000 0.185) 0.595 18.077 ( -0.892 0.000 -0.390) 0.974 18.226 ( 1.542 0.000 -0.178) 1.552 18.262 ( 0.136 0.000 -1.396) 1.403 20.532 ( 2.109 0.000 -1.032) 2.348 20.592 ( -0.379 0.000 -3.293) 3.315 26.481 ( 3.379 0.000 0.483) 3.413 26.599 ( -1.914 0.000 -2.045) 2.801 27.304 ( 0.890 0.000 7.082) 7.138 27.379 ( -2.184 0.000 2.908) 3.637 27.860 ( 10.094 0.000 0.488) 10.105 27.946 ( 12.920 0.000 -1.868) 13.054 28.311 ( -10.410 0.000 4.269) 11.251 28.617 ( -17.432 0.000 -2.629) 17.629 ======================= Grid point 85 (20/45) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( -18.164 0.000 6.617) 19.331 2.268 ( 18.164 0.000 6.617) 19.331 2.678 ( -0.334 0.000 -0.024) 0.334 2.678 ( 0.334 0.000 -0.024) 0.334 3.183 ( -20.047 0.000 3.274) 20.313 3.183 ( 20.047 0.000 3.274) 20.313 3.563 ( -7.610 0.000 0.507) 7.627 3.563 ( 7.610 0.000 0.507) 7.627 3.588 ( -6.647 0.000 -3.565) 7.543 3.588 ( 6.647 0.000 -3.565) 7.543 3.942 ( -1.981 0.000 1.402) 2.427 3.942 ( 1.981 0.000 1.402) 2.427 4.077 ( -5.690 0.000 -8.720) 10.412 4.077 ( 5.690 0.000 -8.720) 10.412 4.465 ( -11.944 0.000 -0.086) 11.944 4.465 ( 11.944 0.000 -0.086) 11.944 4.490 ( -5.409 0.000 4.022) 6.740 4.490 ( 5.409 0.000 4.022) 6.740 4.893 ( -7.748 0.000 6.024) 9.814 4.893 ( 7.748 0.000 6.024) 9.814 5.241 ( -33.394 0.000 5.315) 33.814 5.241 ( 33.394 0.000 5.315) 33.814 5.566 ( -6.838 0.000 -3.502) 7.683 5.566 ( 6.838 0.000 -3.502) 7.683 5.694 ( -15.243 0.000 -3.997) 15.759 5.694 ( 15.243 0.000 -3.997) 15.759 5.782 ( -21.423 0.000 0.466) 21.428 5.782 ( 21.423 0.000 0.466) 21.428 5.963 ( -12.736 0.000 -4.018) 13.355 5.963 ( 12.736 0.000 -4.018) 13.355 6.517 ( -1.134 0.000 -0.025) 1.134 6.517 ( 1.134 0.000 -0.025) 1.134 6.589 ( -1.004 0.000 -1.571) 1.864 6.589 ( 1.004 0.000 -1.571) 1.864 6.722 ( -0.074 0.000 2.965) 2.966 6.722 ( 0.074 0.000 2.965) 2.966 7.033 ( -6.193 0.000 -7.683) 9.868 7.033 ( 6.193 0.000 -7.683) 9.868 7.206 ( -0.485 0.000 8.422) 8.436 7.206 ( 0.485 0.000 8.422) 8.436 7.504 ( -3.066 0.000 -1.469) 3.400 7.504 ( 3.066 0.000 -1.469) 3.400 7.536 ( -2.320 0.000 1.305) 2.662 7.536 ( 2.320 0.000 1.305) 2.662 7.634 ( -2.101 0.000 2.452) 3.229 7.634 ( 2.101 0.000 2.452) 3.229 8.301 ( -0.567 0.000 -6.317) 6.342 8.301 ( 0.567 0.000 -6.317) 6.342 8.446 ( -3.067 0.000 3.122) 4.376 8.446 ( 3.067 0.000 3.122) 4.376 8.521 ( -8.298 0.000 4.884) 9.628 8.521 ( 8.298 0.000 4.884) 9.628 9.655 ( -7.985 0.000 2.090) 8.254 9.655 ( 7.985 0.000 2.090) 8.254 10.292 ( -2.050 0.000 -13.161) 13.320 10.292 ( 2.050 0.000 -13.161) 13.320 11.681 ( -1.516 0.000 6.755) 6.923 11.681 ( 1.516 0.000 6.755) 6.923 13.290 ( -1.030 0.000 -0.236) 1.057 13.290 ( 1.030 0.000 -0.236) 1.057 14.594 ( -1.497 0.000 0.688) 1.648 14.594 ( 1.497 0.000 0.688) 1.648 16.112 ( -0.057 0.000 -0.660) 0.662 16.112 ( 0.057 0.000 -0.660) 0.662 18.061 ( -0.612 0.000 -0.030) 0.612 18.061 ( 0.612 0.000 -0.030) 0.612 18.253 ( -0.941 0.000 -0.650) 1.144 18.253 ( 0.941 0.000 -0.650) 1.144 20.571 ( -1.498 0.000 -1.918) 2.433 20.571 ( 1.498 0.000 -1.918) 2.433 26.548 ( -2.902 0.000 -0.882) 3.033 26.548 ( 2.902 0.000 -0.882) 3.033 27.334 ( -1.905 0.000 4.902) 5.260 27.334 ( 1.905 0.000 4.902) 5.260 28.068 ( -8.745 0.000 0.136) 8.747 28.068 ( 8.745 0.000 0.136) 8.747 28.275 ( -14.146 0.000 -1.094) 14.188 28.275 ( 14.146 0.000 -1.094) 14.188 ======================= Grid point 91 (21/45) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 18.950 18.950 11.931) 29.335 1.278 ( 11.683 11.683 35.843) 39.468 1.981 ( 33.052 33.052 0.364) 46.745 2.296 ( 4.465 4.465 -3.120) 7.043 2.542 ( 15.079 15.079 13.391) 25.180 2.855 ( 0.147 0.147 -3.282) 3.289 2.941 ( -1.293 -1.293 -3.479) 3.930 3.321 ( 13.613 13.613 -2.169) 19.373 3.332 ( 2.384 2.384 4.108) 5.315 3.582 ( 4.018 4.018 6.552) 8.673 3.809 ( -0.579 -0.579 -5.183) 5.247 3.818 ( 11.596 11.596 4.668) 17.050 4.082 ( -5.685 -5.685 6.519) 10.350 4.188 ( 2.920 2.920 -5.358) 6.764 4.216 ( 0.282 0.282 4.070) 4.089 4.265 ( 2.744 2.744 -0.006) 3.881 4.310 ( -1.528 -1.528 0.141) 2.166 4.324 ( 4.698 4.698 -2.106) 6.970 4.501 ( 3.181 3.181 0.674) 4.549 5.022 ( -4.802 -4.802 -0.533) 6.812 5.049 ( -6.101 -6.101 0.819) 8.667 5.283 ( -6.210 -6.210 -3.229) 9.356 5.306 ( 6.370 6.370 0.760) 9.041 5.378 ( -3.226 -3.226 -17.224) 17.818 5.670 ( -9.673 -9.673 2.340) 13.878 6.076 ( -4.199 -4.199 3.642) 6.967 6.110 ( -1.326 -1.326 0.210) 1.887 6.260 ( 3.999 3.999 -3.969) 6.910 6.280 ( 2.597 2.597 0.278) 3.683 6.540 ( -0.807 -0.807 -0.572) 1.277 6.547 ( 7.427 7.427 1.725) 10.645 6.583 ( 1.119 1.119 -1.856) 2.439 6.685 ( 0.933 0.933 2.649) 2.959 6.710 ( -0.577 -0.577 -4.907) 4.974 6.984 ( 0.803 0.803 -0.132) 1.143 7.019 ( -2.376 -2.376 -0.639) 3.421 7.026 ( -2.030 -2.030 -11.091) 11.456 7.077 ( -3.398 -3.398 -1.849) 5.149 7.265 ( 3.507 3.507 2.931) 5.761 7.300 ( -1.233 -1.233 3.708) 4.098 7.378 ( -3.286 -3.286 0.091) 4.647 7.393 ( -6.490 -6.490 1.160) 9.251 7.550 ( -11.586 -11.586 1.210) 16.430 7.558 ( -9.455 -9.455 1.657) 13.474 7.588 ( 9.057 9.057 6.711) 14.460 7.895 ( -0.670 -0.670 -1.057) 1.420 8.046 ( -6.817 -6.817 -1.369) 9.737 8.162 ( -1.647 -1.647 -4.113) 4.727 8.341 ( 1.471 1.471 -2.552) 3.293 8.544 ( 3.673 3.673 -2.829) 5.915 8.627 ( 6.249 6.249 -0.145) 8.838 8.941 ( 3.114 3.114 -21.082) 21.537 9.525 ( -0.933 -0.933 19.755) 19.799 9.730 ( 0.993 0.993 -0.842) 1.638 10.456 ( -7.467 -7.467 -1.408) 10.654 10.768 ( -3.721 -3.721 -5.022) 7.274 11.363 ( -0.200 -0.200 0.105) 0.302 11.680 ( 3.670 3.670 8.102) 9.622 12.810 ( 0.751 0.751 -0.164) 1.074 13.136 ( 7.837 7.837 -0.309) 11.087 14.527 ( 0.871 0.871 2.751) 3.015 14.701 ( -1.511 -1.511 -0.751) 2.266 16.277 ( -3.491 -3.491 0.047) 4.938 16.465 ( -6.162 -6.162 -2.414) 9.043 17.955 ( -0.911 -0.911 0.045) 1.288 18.123 ( -1.868 -1.868 -0.019) 2.642 18.212 ( 4.641 4.641 -4.965) 8.229 18.217 ( 2.103 2.103 -0.034) 2.974 20.447 ( 0.393 0.393 -0.128) 0.571 20.559 ( 1.861 1.861 -5.810) 6.378 26.383 ( 1.735 1.735 2.561) 3.547 26.650 ( 0.390 0.390 -3.765) 3.806 27.361 ( -1.520 -1.520 11.023) 11.231 27.459 ( 1.895 1.895 -0.083) 2.681 27.508 ( 1.911 1.911 0.404) 2.732 27.522 ( 2.564 2.564 0.242) 3.634 28.753 ( -12.736 -12.736 12.795) 22.094 29.208 ( -9.014 -9.014 2.167) 12.930 ======================= Grid point 92 (22/45) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 19.571 11.683 21.230) 31.148 1.679 ( 33.352 -2.933 12.037) 35.579 2.443 ( 8.510 3.636 -1.402) 9.360 2.456 ( 11.097 2.646 -3.098) 11.821 2.850 ( -1.500 0.560 -3.429) 3.785 2.952 ( 9.653 -4.554 -4.263) 11.493 3.115 ( 27.839 26.590 10.437) 39.887 3.449 ( 10.551 2.061 5.303) 11.987 3.599 ( 9.094 12.903 -3.589) 16.189 3.698 ( 6.848 6.239 4.057) 10.114 3.815 ( 1.750 -0.457 -2.477) 3.067 3.937 ( -5.150 -0.698 5.323) 7.440 4.071 ( -3.922 6.725 1.325) 7.897 4.148 ( 1.888 5.128 1.063) 5.567 4.167 ( 6.244 6.131 1.255) 8.840 4.272 ( -1.728 9.183 -1.933) 9.542 4.352 ( 6.420 -3.320 -1.888) 7.470 4.619 ( 12.539 -8.443 -4.693) 15.829 4.730 ( 15.187 -1.575 0.131) 15.269 4.851 ( -5.993 -10.054 -0.828) 11.734 4.890 ( -7.100 -1.561 2.033) 7.549 5.122 ( -7.333 -4.369 6.686) 10.842 5.298 ( -1.442 -5.494 -13.672) 14.805 5.458 ( 6.202 5.019 -2.176) 8.270 5.560 ( -2.838 5.946 -3.391) 7.410 5.919 ( -8.634 7.349 2.147) 11.539 6.086 ( -1.227 -7.707 1.817) 8.013 6.278 ( -2.399 1.159 -0.235) 2.675 6.356 ( 1.743 2.767 -3.939) 5.119 6.498 ( -3.293 -1.472 0.174) 3.611 6.566 ( -1.882 0.684 0.097) 2.005 6.596 ( -2.677 -3.133 0.231) 4.128 6.704 ( -1.767 -1.196 -6.819) 7.145 6.802 ( -0.816 11.049 3.945) 11.761 6.859 ( -11.221 0.675 -4.819) 12.230 6.919 ( -4.287 4.129 -0.223) 5.956 6.938 ( -7.352 2.369 1.341) 7.840 7.034 ( -1.715 -3.144 0.972) 3.711 7.184 ( -0.044 -3.647 0.434) 3.673 7.209 ( -8.428 -4.195 1.766) 9.579 7.292 ( -1.307 -6.751 1.125) 6.968 7.350 ( -2.984 -8.888 -1.435) 9.485 7.399 ( 2.538 -1.280 3.828) 4.768 7.465 ( 0.366 -3.561 -1.237) 3.787 7.733 ( -0.916 -3.234 3.855) 5.114 7.876 ( -7.515 -13.828 1.387) 15.799 7.934 ( 9.072 2.749 -2.096) 9.709 8.193 ( 2.745 -0.693 -3.535) 4.529 8.371 ( 0.879 0.526 -0.173) 1.038 8.590 ( -1.197 1.605 -1.722) 2.641 8.660 ( -2.571 5.121 -0.258) 5.736 8.870 ( -5.723 -8.780 1.945) 10.659 9.511 ( -0.333 0.543 14.032) 14.046 9.832 ( 5.010 2.890 -15.004) 16.080 10.312 ( -5.185 0.223 -2.623) 5.815 10.625 ( -8.352 10.021 -7.727) 15.162 11.427 ( 5.026 -6.073 1.765) 8.078 11.715 ( 0.166 1.933 8.350) 8.573 12.915 ( 7.654 -7.189 -0.074) 10.501 13.260 ( 3.980 4.862 0.694) 6.322 14.549 ( 1.128 0.929 2.295) 2.721 14.666 ( -1.728 -0.473 -0.346) 1.824 16.189 ( -4.451 -3.284 -0.852) 5.597 16.323 ( -6.483 -0.689 -2.228) 6.890 17.961 ( 0.923 -3.535 -0.047) 3.654 18.079 ( -2.071 -2.569 -0.066) 3.300 18.251 ( 1.466 3.609 -0.268) 3.904 18.283 ( 1.837 2.991 -2.289) 4.191 20.471 ( 1.756 -1.038 -0.350) 2.070 20.583 ( 0.380 -0.247 -4.245) 4.269 26.433 ( 2.917 1.899 1.508) 3.793 26.648 ( -0.741 1.595 -3.538) 3.951 27.319 ( -1.105 1.461 9.460) 9.636 27.473 ( -2.192 4.550 1.056) 5.160 27.594 ( 8.772 -3.846 1.354) 9.673 27.680 ( 9.832 -1.750 -0.401) 9.995 28.503 ( -11.240 -4.849 3.395) 12.703 28.935 ( -15.845 -5.437 1.400) 16.810 ======================= Grid point 93 (23/45) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 19.551 11.173 13.051) 26.027 2.403 ( 31.716 -8.564 4.312) 33.133 2.517 ( -1.199 0.514 0.510) 1.401 2.631 ( 5.312 -0.473 0.605) 5.367 2.780 ( -3.067 0.206 2.295) 3.836 3.219 ( 13.756 -6.317 -4.722) 15.857 3.460 ( 4.927 3.162 0.185) 5.857 3.578 ( -3.721 5.589 0.351) 6.723 3.720 ( 1.044 3.451 -3.963) 5.357 3.756 ( -6.199 0.462 2.342) 6.643 3.808 ( -4.652 3.951 1.814) 6.367 3.940 ( 6.573 8.058 0.340) 10.404 3.997 ( 4.425 2.944 0.680) 5.359 4.211 ( -1.371 7.996 -6.412) 10.341 4.347 ( 11.941 11.495 3.224) 16.885 4.405 ( 2.557 -7.723 0.619) 8.159 4.470 ( 7.995 -3.643 0.082) 8.786 4.637 ( 13.347 2.631 2.069) 13.760 4.672 ( -2.069 2.793 3.839) 5.179 4.983 ( -6.050 -3.479 5.240) 8.727 5.148 ( 19.485 -3.015 -1.814) 19.801 5.214 ( 21.742 -2.870 0.223) 21.931 5.306 ( -12.072 13.928 0.249) 18.433 5.386 ( 7.087 -1.611 -8.179) 10.942 5.618 ( 4.557 2.338 -3.269) 6.076 5.827 ( -1.639 7.739 -3.281) 8.564 5.981 ( -17.281 -6.160 1.870) 18.441 6.110 ( -10.517 -7.552 0.470) 12.957 6.175 ( -22.168 -0.485 0.342) 22.176 6.228 ( -16.152 1.825 1.199) 16.299 6.494 ( -2.451 -1.163 -1.382) 3.045 6.536 ( -0.449 0.221 0.010) 0.501 6.599 ( -1.690 4.005 -1.154) 4.498 6.662 ( -3.238 3.254 0.579) 4.627 6.756 ( -3.973 0.586 -2.548) 4.756 6.834 ( -1.687 4.296 -1.858) 4.976 6.926 ( -0.680 0.573 1.554) 1.791 7.031 ( 1.684 -3.289 3.224) 4.904 7.100 ( -3.262 -5.285 -0.607) 6.240 7.167 ( -3.416 -6.019 -2.699) 7.429 7.363 ( 6.678 -5.311 0.617) 8.555 7.388 ( 3.674 -6.770 0.459) 7.716 7.430 ( 1.288 -1.825 3.585) 4.224 7.532 ( 5.953 0.997 1.618) 6.249 7.659 ( -5.013 -2.068 3.001) 6.197 7.750 ( -3.204 -8.824 -0.010) 9.388 8.157 ( 9.042 -1.532 -3.962) 9.990 8.261 ( 3.480 -0.633 -4.421) 5.662 8.356 ( -2.206 -4.684 1.835) 5.493 8.497 ( -3.524 4.220 -0.115) 5.499 8.605 ( -3.713 2.337 0.611) 4.430 8.736 ( -7.316 0.782 8.065) 10.916 9.542 ( 3.893 1.559 6.105) 7.407 9.824 ( -5.573 0.757 -5.170) 7.640 10.285 ( 2.253 4.121 -10.527) 11.527 10.466 ( -6.290 9.217 -9.261) 14.501 11.538 ( 5.155 -6.402 4.107) 9.188 11.695 ( -1.989 -1.315 6.998) 7.393 13.086 ( 8.005 -8.176 -0.117) 11.443 13.296 ( -0.738 -0.379 0.037) 0.830 14.574 ( 1.205 0.751 1.574) 2.120 14.631 ( -1.588 0.144 0.269) 1.617 16.119 ( -1.639 -1.087 -0.625) 2.064 16.205 ( -4.782 2.003 -1.447) 5.383 17.983 ( 1.111 -4.148 -0.088) 4.295 18.039 ( -1.697 -3.356 -0.056) 3.762 18.278 ( 1.100 3.404 -0.214) 3.583 18.302 ( 0.195 2.867 -1.128) 3.087 20.513 ( 2.055 -1.624 -0.824) 2.746 20.578 ( -0.762 -1.249 -2.713) 3.082 26.500 ( 3.315 1.887 0.105) 3.816 26.619 ( -1.970 1.955 -2.597) 3.801 27.322 ( 1.218 1.812 6.728) 7.073 27.419 ( -2.784 3.662 2.542) 5.256 27.802 ( 10.580 -4.570 1.080) 11.576 27.923 ( 13.095 -2.468 -1.119) 13.372 28.270 ( -11.016 -3.865 0.518) 11.686 28.582 ( -17.111 -3.818 0.025) 17.531 ======================= Grid point 94 (24/45) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( -14.950 5.972 4.947) 16.841 2.338 ( 14.950 5.972 4.947) 16.841 2.682 ( -1.623 0.280 -0.041) 1.648 2.682 ( 1.623 0.280 -0.041) 1.648 3.080 ( -24.622 -8.432 4.882) 26.480 3.080 ( 24.622 -8.432 4.882) 26.480 3.563 ( -10.229 -2.165 -0.852) 10.491 3.563 ( 10.229 -2.165 -0.852) 10.491 3.645 ( -5.074 6.059 -1.625) 8.069 3.645 ( 5.074 6.059 -1.625) 8.069 3.885 ( -9.441 -4.668 0.341) 10.538 3.885 ( 9.441 -4.668 0.341) 10.538 4.137 ( -7.373 5.564 -7.602) 11.963 4.137 ( 7.373 5.564 -7.602) 11.963 4.338 ( -3.083 0.722 0.923) 3.298 4.338 ( 3.083 0.722 0.923) 3.298 4.800 ( -10.644 2.831 3.377) 11.520 4.800 ( 10.644 2.831 3.377) 11.520 4.907 ( -14.159 13.067 2.962) 19.494 4.907 ( 14.159 13.067 2.962) 19.494 5.249 ( -32.616 1.857 5.505) 33.129 5.249 ( 32.616 1.857 5.505) 33.129 5.562 ( -11.067 -2.007 -1.740) 11.381 5.562 ( 11.067 -2.007 -1.740) 11.381 5.626 ( -14.620 -3.999 -4.893) 15.927 5.626 ( 14.620 -3.999 -4.893) 15.927 5.801 ( -14.679 1.245 -0.400) 14.738 5.801 ( 14.679 1.245 -0.400) 14.738 5.981 ( -3.282 1.403 -1.287) 3.795 5.981 ( 3.282 1.403 -1.287) 3.795 6.504 ( -2.021 -0.274 0.072) 2.041 6.504 ( 2.021 -0.274 0.072) 2.041 6.604 ( -2.059 0.270 -1.497) 2.560 6.604 ( 2.059 0.270 -1.497) 2.560 6.757 ( -3.689 2.052 2.703) 5.013 6.757 ( 3.689 2.052 2.703) 5.013 6.996 ( -5.501 -3.735 -5.076) 8.365 6.996 ( 5.501 -3.735 -5.076) 8.365 7.096 ( -3.716 -4.162 2.320) 6.042 7.096 ( 3.716 -4.162 2.320) 6.042 7.425 ( -0.923 -4.538 2.211) 5.132 7.425 ( 0.923 -4.538 2.211) 5.132 7.514 ( -6.297 -7.634 2.764) 10.275 7.514 ( 6.297 -7.634 2.764) 10.275 7.692 ( -4.923 3.146 0.440) 5.859 7.692 ( 4.923 3.146 0.440) 5.859 8.274 ( -2.775 -2.474 -4.691) 5.986 8.274 ( 2.775 -2.474 -4.691) 5.986 8.396 ( -6.645 0.474 -2.249) 7.032 8.396 ( 6.645 0.474 -2.249) 7.032 8.600 ( -4.848 3.171 8.201) 10.040 8.600 ( 4.848 3.171 8.201) 10.040 9.670 ( -7.642 1.502 0.848) 7.834 9.670 ( 7.642 1.502 0.848) 7.834 10.359 ( -4.237 5.855 -11.093) 13.240 10.359 ( 4.237 5.855 -11.093) 13.240 11.634 ( -3.807 -4.323 5.676) 8.086 11.634 ( 3.807 -4.323 5.676) 8.086 13.230 ( -5.315 -5.355 -0.308) 7.551 13.230 ( 5.315 -5.355 -0.308) 7.551 14.600 ( -1.346 0.490 0.894) 1.689 14.600 ( 1.346 0.490 0.894) 1.689 16.127 ( -2.311 1.442 -0.718) 2.817 16.127 ( 2.311 1.442 -0.718) 2.817 18.008 ( -1.297 -3.926 -0.071) 4.135 18.008 ( 1.297 -3.926 -0.071) 4.135 18.296 ( -0.627 3.016 -0.516) 3.123 18.296 ( 0.627 3.016 -0.516) 3.123 20.553 ( -1.622 -1.663 -1.580) 2.809 20.553 ( 1.622 -1.663 -1.580) 2.809 26.567 ( -2.921 1.897 -1.333) 3.730 26.567 ( 2.921 1.897 -1.333) 3.730 27.362 ( -2.466 2.613 4.412) 5.690 27.362 ( 2.466 2.613 4.412) 5.690 28.028 ( -10.593 -3.627 -0.019) 11.197 28.028 ( 10.593 -3.627 -0.019) 11.197 28.237 ( -15.231 -3.659 -0.468) 15.671 28.237 ( 15.231 -3.659 -0.468) 15.671 ======================= Grid point 101 (25/45) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 16.438 16.438 10.037) 25.321 1.923 ( 17.121 17.121 17.512) 29.882 2.512 ( 4.933 4.933 -1.940) 7.241 2.528 ( 2.734 2.734 -1.436) 4.125 2.852 ( -1.053 -1.053 -0.313) 1.522 2.908 ( 2.908 2.908 -7.886) 8.893 3.479 ( 3.672 3.672 3.869) 6.476 3.747 ( -0.402 -0.402 -0.831) 1.007 3.758 ( 7.451 7.451 -0.806) 10.568 3.827 ( 16.863 16.863 4.927) 24.351 3.859 ( 6.854 6.854 2.817) 10.094 3.905 ( -1.844 -1.844 3.026) 3.994 4.200 ( 5.520 5.520 3.340) 8.490 4.209 ( 0.182 0.182 1.147) 1.175 4.277 ( -0.476 -0.476 -0.550) 0.870 4.313 ( -2.453 -2.453 -2.132) 4.072 4.462 ( 4.468 4.468 -5.797) 8.575 4.550 ( 11.438 11.438 -1.558) 16.251 4.748 ( 6.522 6.522 0.746) 9.253 4.783 ( 9.213 9.213 0.238) 13.031 4.872 ( -1.502 -1.502 2.692) 3.429 5.004 ( -5.777 -5.777 6.287) 10.309 5.245 ( 1.347 1.347 -12.967) 13.106 5.531 ( 0.784 0.784 -2.287) 2.542 5.669 ( 3.312 3.312 -3.187) 5.665 5.885 ( -1.859 -1.859 6.435) 6.951 6.116 ( 0.652 0.652 -1.648) 1.889 6.202 ( -7.512 -7.512 -1.568) 10.739 6.417 ( -8.495 -8.495 -0.028) 12.014 6.470 ( 4.940 4.940 -6.484) 9.531 6.519 ( -3.876 -3.876 1.362) 5.649 6.581 ( 1.551 1.551 2.116) 3.048 6.671 ( -2.393 -2.393 -4.096) 5.313 6.809 ( -6.380 -6.380 -3.711) 9.756 6.870 ( -0.071 -0.071 2.863) 2.865 6.927 ( -9.537 -9.537 -0.372) 13.493 6.994 ( -7.279 -7.279 2.448) 10.581 6.997 ( -2.232 -2.232 2.277) 3.893 7.061 ( -0.919 -0.919 2.007) 2.391 7.103 ( -1.882 -1.882 -2.611) 3.729 7.131 ( -3.704 -3.704 -2.303) 5.722 7.253 ( -1.730 -1.730 2.953) 3.835 7.388 ( -3.185 -3.185 -0.758) 4.567 7.408 ( 6.574 6.574 2.486) 9.623 7.583 ( -5.460 -5.460 3.997) 8.695 7.712 ( -4.387 -4.387 4.350) 7.576 8.022 ( 5.010 5.010 -7.064) 10.005 8.198 ( 1.363 1.363 -2.926) 3.504 8.342 ( -3.057 -3.057 1.686) 4.640 8.612 ( -0.224 -0.224 -1.553) 1.585 8.679 ( -3.822 -3.822 6.699) 8.607 8.780 ( 0.877 0.877 0.189) 1.254 9.526 ( 1.428 1.428 8.767) 8.997 9.883 ( 0.867 0.867 -12.398) 12.458 10.347 ( 2.339 2.339 -2.442) 4.111 10.731 ( -0.555 -0.555 -6.467) 6.515 11.353 ( -0.217 -0.217 0.064) 0.313 11.706 ( -2.444 -2.444 6.854) 7.676 12.846 ( 0.839 0.839 -0.316) 1.229 13.301 ( -0.915 -0.915 0.320) 1.332 14.571 ( 1.030 1.030 2.090) 2.547 14.652 ( -0.829 -0.829 0.394) 1.236 16.126 ( -2.021 -2.021 -0.584) 2.917 16.294 ( -2.131 -2.131 -2.306) 3.795 17.915 ( -0.997 -0.997 0.032) 1.410 18.018 ( -2.882 -2.882 -0.026) 4.075 18.306 ( 1.867 1.867 -0.121) 2.642 18.337 ( 1.709 1.709 -1.451) 2.819 20.461 ( 0.188 0.188 -0.179) 0.320 20.570 ( -0.972 -0.972 -2.826) 3.143 26.488 ( 3.119 3.119 0.423) 4.431 26.681 ( 1.061 1.061 -4.266) 4.523 27.352 ( 1.288 1.288 9.775) 9.943 27.556 ( 2.475 2.475 -0.176) 3.504 27.594 ( 1.957 1.957 1.043) 2.958 27.658 ( 3.525 3.525 0.509) 5.012 28.359 ( -8.619 -8.619 -2.308) 12.406 28.744 ( -12.414 -12.414 3.429) 17.887 ======================= Grid point 102 (26/45) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( 18.720 8.258 6.717) 21.535 2.308 ( 22.797 4.717 10.072) 25.365 2.554 ( 0.056 2.240 -0.542) 2.305 2.623 ( 4.079 0.152 0.376) 4.099 2.797 ( -3.913 0.771 0.904) 4.089 3.098 ( 13.881 -3.568 -8.927) 16.885 3.439 ( -17.179 -5.529 3.845) 18.452 3.622 ( -2.980 -6.839 3.459) 8.223 3.705 ( -3.002 -0.525 -0.571) 3.101 3.777 ( 0.905 3.436 1.178) 3.743 3.917 ( -9.980 -1.820 -1.882) 10.317 3.994 ( -3.354 1.912 3.070) 4.933 4.147 ( 2.359 9.479 -4.676) 10.830 4.276 ( 3.406 1.251 1.208) 3.824 4.431 ( 0.298 8.058 -4.672) 9.319 4.450 ( 4.702 2.129 -1.389) 5.345 4.651 ( 18.157 10.166 2.791) 20.995 4.731 ( 3.293 9.289 2.397) 10.142 4.853 ( -1.134 -4.389 3.986) 6.037 4.919 ( 16.418 16.567 3.709) 23.618 5.113 ( 19.592 0.268 -0.616) 19.604 5.158 ( 19.847 -0.074 -1.685) 19.919 5.376 ( 9.235 2.396 -7.941) 12.413 5.468 ( -5.415 -5.529 1.172) 7.827 5.655 ( -4.783 6.730 -2.000) 8.496 5.917 ( -2.271 1.335 0.658) 2.716 5.968 ( -9.827 -3.944 0.229) 10.591 6.035 ( -8.406 6.960 -0.190) 10.915 6.120 ( -15.830 -3.778 1.561) 16.349 6.268 ( -19.099 0.613 -1.015) 19.136 6.515 ( -0.648 0.822 -2.743) 2.936 6.554 ( -2.784 1.633 0.846) 3.336 6.616 ( -6.228 -5.026 2.515) 8.389 6.711 ( 2.087 2.345 -0.437) 3.170 6.774 ( -11.084 3.784 0.095) 11.712 6.817 ( 2.940 -8.086 -3.376) 9.242 6.873 ( -3.216 0.962 0.043) 3.357 6.970 ( 2.323 -1.902 2.966) 4.220 7.041 ( 2.257 -4.667 2.515) 5.762 7.099 ( -1.347 0.557 -2.587) 2.969 7.181 ( 3.700 -8.626 -1.559) 9.515 7.252 ( 0.861 -5.431 1.306) 5.652 7.348 ( -0.337 -5.911 1.580) 6.127 7.460 ( -6.156 -8.830 -2.070) 10.961 7.527 ( 1.719 -8.707 3.409) 9.507 7.704 ( 1.112 1.327 6.102) 6.343 8.133 ( 6.028 0.564 -6.612) 8.965 8.269 ( 6.282 2.388 -3.349) 7.509 8.288 ( -1.428 -1.257 -0.961) 2.131 8.576 ( -1.356 1.688 3.595) 4.197 8.629 ( -2.616 -0.483 3.402) 4.319 8.742 ( -5.221 0.371 3.718) 6.420 9.589 ( 4.793 3.099 2.787) 6.351 9.844 ( -4.477 0.796 -5.814) 7.381 10.407 ( 3.650 6.627 -5.584) 9.403 10.640 ( -6.497 6.082 -6.215) 10.855 11.407 ( 4.542 -5.255 1.410) 7.087 11.628 ( -4.729 -4.770 4.901) 8.315 12.931 ( 6.504 -5.696 -0.409) 8.655 13.230 ( -5.507 -5.497 -0.290) 7.786 14.591 ( 0.941 0.820 1.608) 2.035 14.632 ( -1.019 -0.052 0.912) 1.368 16.118 ( 1.176 1.006 -0.395) 1.597 16.236 ( -3.222 0.869 -1.546) 3.678 17.910 ( 0.389 -2.605 -0.009) 2.634 17.964 ( -2.175 -3.387 -0.029) 4.025 18.335 ( 0.992 1.986 -0.205) 2.230 18.355 ( 0.166 1.825 -0.756) 1.982 20.478 ( 1.308 -1.416 -0.399) 1.969 20.544 ( -1.469 -1.912 -1.698) 2.949 26.559 ( 3.550 3.596 -1.061) 5.163 26.679 ( -1.310 3.431 -3.794) 5.280 27.382 ( 2.025 3.840 6.266) 7.622 27.524 ( -3.883 6.107 1.034) 7.310 27.707 ( 9.164 -3.668 2.203) 10.114 27.845 ( 11.578 -4.543 -0.505) 12.447 28.154 ( -10.580 -6.969 -1.878) 12.807 28.443 ( -15.451 -9.348 2.232) 18.196 ======================= Grid point 103 (27/45) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( -7.800 6.522 1.582) 10.290 2.479 ( 7.800 6.522 1.582) 10.290 2.690 ( -2.777 0.480 0.088) 2.819 2.690 ( 2.777 0.480 0.088) 2.819 2.893 ( -25.969 -8.192 7.405) 28.219 2.893 ( 25.969 -8.192 7.405) 28.219 3.473 ( -15.077 -6.032 -5.086) 17.017 3.473 ( 15.077 -6.032 -5.086) 17.017 3.727 ( -5.385 -3.682 0.353) 6.533 3.727 ( 5.385 -3.682 0.353) 6.533 3.847 ( -6.086 5.857 3.016) 8.969 3.847 ( 6.086 5.857 3.016) 8.969 4.282 ( -5.637 7.446 -5.786) 10.986 4.282 ( 5.637 7.446 -5.786) 10.986 4.450 ( -6.893 8.269 0.088) 10.766 4.450 ( 6.893 8.269 0.088) 10.766 4.693 ( -6.397 -7.399 2.842) 10.185 4.693 ( 6.397 -7.399 2.842) 10.185 5.184 ( -15.720 3.565 3.319) 16.457 5.184 ( 15.720 3.565 3.319) 16.457 5.419 ( -17.986 9.638 0.606) 20.414 5.419 ( 17.986 9.638 0.606) 20.414 5.488 ( -5.381 3.054 -1.143) 6.292 5.488 ( 5.381 3.054 -1.143) 6.292 5.577 ( -14.770 0.883 -3.049) 15.108 5.577 ( 14.770 0.883 -3.049) 15.108 5.843 ( -11.405 2.699 -0.782) 11.747 5.843 ( 11.405 2.699 -0.782) 11.747 6.026 ( -3.915 3.056 1.625) 5.225 6.026 ( 3.915 3.056 1.625) 5.225 6.490 ( -2.376 -1.703 -1.648) 3.356 6.490 ( 2.376 -1.703 -1.648) 3.356 6.615 ( -2.779 2.380 2.426) 4.390 6.615 ( 2.779 2.380 2.426) 4.390 6.751 ( -2.809 -3.032 0.066) 4.134 6.751 ( 2.809 -3.032 0.066) 4.134 6.991 ( -6.294 3.294 -2.789) 7.632 6.991 ( 6.294 3.294 -2.789) 7.632 7.051 ( -3.632 -1.647 1.352) 4.211 7.051 ( 3.632 -1.647 1.352) 4.211 7.268 ( -2.857 -10.451 -0.252) 10.837 7.268 ( 2.857 -10.451 -0.252) 10.837 7.333 ( -1.741 -7.827 1.968) 8.256 7.333 ( 1.741 -7.827 1.968) 8.256 7.629 ( -6.396 -8.369 2.071) 10.735 7.629 ( 6.396 -8.369 2.071) 10.735 8.243 ( -3.616 -0.348 -3.975) 5.385 8.243 ( 3.616 -0.348 -3.975) 5.385 8.477 ( -10.753 6.002 -1.989) 12.474 8.477 ( 10.753 6.002 -1.989) 12.474 8.619 ( -3.880 -1.035 7.015) 8.084 8.619 ( 3.880 -1.035 7.015) 8.084 9.717 ( -6.812 2.840 -1.270) 7.489 9.717 ( 6.812 2.840 -1.270) 7.489 10.506 ( -5.737 7.353 -6.677) 11.470 10.506 ( 5.737 7.353 -6.677) 11.470 11.517 ( -5.567 -6.189 3.285) 8.949 11.517 ( 5.567 -6.189 3.285) 8.949 13.087 ( -7.674 -7.598 -0.489) 10.810 13.087 ( 7.674 -7.598 -0.489) 10.810 14.611 ( -0.986 0.476 1.212) 1.633 14.611 ( 0.986 0.476 1.212) 1.633 16.166 ( -3.144 2.077 -0.715) 3.836 16.166 ( 3.144 2.077 -0.715) 3.836 17.928 ( -1.293 -3.351 -0.034) 3.592 17.928 ( 1.293 -3.351 -0.034) 3.592 18.350 ( -0.487 1.911 -0.394) 2.011 18.350 ( 0.487 1.910 -0.394) 2.011 20.510 ( -1.652 -2.132 -0.908) 2.846 20.510 ( 1.652 -2.132 -0.908) 2.846 26.630 ( -3.075 4.060 -2.538) 5.690 26.630 ( 3.075 4.060 -2.538) 5.690 27.442 ( -3.603 4.951 3.135) 6.879 27.442 ( 3.603 4.951 3.135) 6.879 27.925 ( -10.971 -5.898 0.802) 12.482 27.925 ( 10.971 -5.898 0.802) 12.482 28.122 ( -14.569 -7.023 0.210) 16.175 28.122 ( 14.569 -7.023 0.210) 16.175 ======================= Grid point 111 (28/45) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 11.402 11.402 6.645) 17.440 2.517 ( 9.408 9.408 5.231) 14.297 2.593 ( 1.404 1.404 -1.428) 2.445 2.641 ( 1.566 1.566 0.957) 2.413 2.790 ( -1.881 -1.881 1.507) 3.057 3.118 ( 6.085 6.085 -9.747) 13.002 3.156 ( -18.435 -18.435 5.380) 26.620 3.547 ( -0.639 -0.639 2.136) 2.320 3.659 ( -3.595 -3.595 0.424) 5.102 3.684 ( -13.894 -13.894 -4.738) 20.212 3.884 ( 5.629 5.629 3.155) 8.563 4.109 ( 1.647 1.647 5.846) 6.293 4.304 ( 6.132 6.132 -1.635) 8.825 4.370 ( 0.737 0.737 -0.486) 1.150 4.386 ( 6.634 6.634 -2.542) 9.721 4.607 ( 2.622 2.622 -2.889) 4.701 4.664 ( -7.774 -7.774 1.854) 11.149 4.822 ( -2.284 -2.284 3.841) 5.019 4.881 ( 1.995 1.995 1.963) 3.437 5.204 ( 18.233 18.233 -1.727) 25.843 5.251 ( -10.704 -10.704 0.870) 15.163 5.306 ( 13.519 13.519 -3.037) 19.359 5.389 ( 19.681 19.681 -0.590) 27.839 5.562 ( 13.357 13.357 -1.518) 18.951 5.803 ( 4.741 4.741 -0.166) 6.707 5.811 ( -8.104 -8.104 -4.518) 12.319 5.989 ( -8.033 -8.033 2.601) 11.655 6.015 ( 3.927 3.927 2.870) 6.252 6.108 ( 0.023 0.023 0.392) 0.393 6.225 ( -7.444 -7.444 -0.422) 10.535 6.454 ( -2.747 -2.747 2.109) 4.420 6.522 ( -6.924 -6.924 -1.437) 9.897 6.583 ( -0.033 -0.033 -4.106) 4.106 6.702 ( -6.176 -6.176 -1.375) 8.842 6.705 ( 2.978 2.978 1.878) 4.611 6.850 ( -5.902 -5.902 3.855) 9.193 6.905 ( 5.226 5.226 0.240) 7.395 6.937 ( 0.143 0.143 -0.019) 0.203 6.984 ( 3.380 3.380 0.371) 4.795 7.063 ( -0.280 -0.280 -2.562) 2.592 7.116 ( -0.067 -0.067 -1.182) 1.185 7.169 ( -2.106 -2.106 1.631) 3.396 7.236 ( -3.904 -3.904 -0.464) 5.541 7.259 ( -8.583 -8.583 -2.093) 12.317 7.385 ( -5.027 -5.027 6.314) 9.508 7.609 ( -8.940 -8.940 4.898) 13.558 8.187 ( 3.054 3.054 -2.714) 5.101 8.276 ( -0.573 -0.573 -2.514) 2.641 8.407 ( 10.137 10.137 -1.650) 14.430 8.562 ( -1.588 -1.588 -1.366) 2.629 8.596 ( -2.280 -2.280 8.259) 8.866 8.735 ( -2.240 -2.240 0.384) 3.191 9.675 ( 4.833 4.833 -0.559) 6.858 9.840 ( -1.546 -1.546 -4.886) 5.352 10.538 ( 5.545 5.545 -2.748) 8.309 10.697 ( -0.598 -0.598 -3.669) 3.766 11.347 ( -0.071 -0.071 0.070) 0.122 11.512 ( -5.907 -5.907 2.796) 8.809 12.873 ( 0.442 0.442 -0.598) 0.865 13.088 ( -7.480 -7.480 -0.592) 10.594 14.606 ( 0.634 0.634 1.451) 1.706 14.628 ( -0.362 -0.362 1.245) 1.346 16.156 ( 2.379 2.379 -0.307) 3.379 16.238 ( -0.759 -0.759 -1.087) 1.528 17.874 ( -0.832 -0.832 0.012) 1.177 17.905 ( -2.206 -2.206 -0.013) 3.120 18.364 ( 0.886 0.886 -0.257) 1.280 18.376 ( 0.376 0.376 -0.488) 0.722 20.461 ( -0.121 -0.121 -0.235) 0.290 20.503 ( -1.810 -1.810 -0.895) 2.711 26.644 ( 4.298 4.298 -2.639) 6.627 26.738 ( 1.434 1.434 -4.725) 5.142 27.472 ( 4.383 4.383 4.811) 7.847 27.646 ( 1.626 1.626 -0.319) 2.322 27.665 ( 1.432 1.432 2.353) 3.104 27.789 ( 2.431 2.431 0.860) 3.543 27.987 ( -8.640 -8.640 0.511) 12.230 28.208 ( -12.296 -12.296 1.505) 17.455 ======================= Grid point 112 (29/45) ======================= q-point: (-0.50 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( -2.976 2.553 -0.193) 3.926 2.580 ( 2.976 2.553 -0.193) 3.926 2.701 ( -1.473 0.720 0.507) 1.716 2.701 ( 1.473 0.720 0.507) 1.716 2.770 ( -13.309 -3.224 7.285) 15.511 2.770 ( 13.309 -3.224 7.285) 15.511 3.347 ( -14.335 -4.918 -6.411) 16.456 3.347 ( 14.335 -4.918 -6.411) 16.456 3.592 ( -2.598 -6.688 0.853) 7.226 3.592 ( 2.598 -6.688 0.853) 7.226 4.018 ( -6.863 8.311 4.754) 11.780 4.018 ( 6.863 8.311 4.754) 11.780 4.436 ( -4.790 6.180 -3.932) 8.752 4.436 ( 4.790 6.180 -3.932) 8.752 4.500 ( -7.725 -5.940 0.685) 9.768 4.500 ( 7.725 -5.940 0.685) 9.768 4.650 ( -7.066 6.031 2.065) 9.516 4.650 ( 7.066 6.031 2.065) 9.516 5.038 ( -9.186 -12.485 1.812) 15.605 5.038 ( 9.186 -12.485 1.812) 15.605 5.552 ( -13.028 7.448 -3.180) 15.341 5.552 ( 13.028 7.448 -3.180) 15.341 5.633 ( -9.489 8.930 -1.212) 13.087 5.633 ( 9.489 8.930 -1.212) 13.087 5.811 ( -5.808 11.578 0.282) 12.956 5.811 ( 5.808 11.578 0.282) 12.956 5.917 ( -12.885 4.822 -0.186) 13.759 5.917 ( 12.885 4.822 -0.186) 13.759 6.096 ( -2.380 2.981 2.487) 4.554 6.096 ( 2.380 2.981 2.487) 4.554 6.475 ( -4.702 -1.046 -3.528) 5.971 6.475 ( 4.702 -1.046 -3.528) 5.971 6.550 ( -3.933 -10.156 -0.334) 10.896 6.550 ( 3.933 -10.156 -0.334) 10.896 6.741 ( -1.538 4.626 3.399) 5.943 6.741 ( 1.538 4.626 3.399) 5.943 7.000 ( -0.708 -3.000 -1.455) 3.408 7.000 ( 0.708 -3.000 -1.455) 3.408 7.066 ( -4.388 2.437 -0.454) 5.040 7.066 ( 4.388 2.437 -0.454) 5.040 7.105 ( -2.780 -3.461 -0.963) 4.542 7.105 ( 2.780 -3.461 -0.963) 4.542 7.176 ( -1.196 -6.276 0.548) 6.412 7.176 ( 1.196 -6.276 0.548) 6.412 7.409 ( -8.013 -10.965 6.341) 14.988 7.409 ( 8.013 -10.965 6.341) 14.988 8.245 ( -2.362 0.351 -2.012) 3.122 8.245 ( 2.362 0.351 -2.012) 3.122 8.551 ( -1.522 -1.551 1.493) 2.636 8.551 ( 1.522 -1.551 1.493) 2.636 8.623 ( -8.211 3.712 0.418) 9.021 8.623 ( 8.211 3.712 0.418) 9.021 9.776 ( -4.324 2.353 -3.002) 5.766 9.776 ( 4.324 2.353 -3.002) 5.766 10.640 ( -4.141 4.874 -2.586) 6.899 10.640 ( 4.141 4.874 -2.586) 6.899 11.398 ( -4.430 -4.599 1.054) 6.472 11.398 ( 4.430 -4.599 1.054) 6.472 12.943 ( -5.685 -5.418 -0.677) 7.883 12.943 ( 5.685 -5.418 -0.677) 7.883 14.618 ( -0.523 0.212 1.330) 1.445 14.618 ( 0.523 0.212 1.330) 1.445 16.206 ( -2.143 1.479 -0.537) 2.658 16.206 ( 2.143 1.479 -0.537) 2.658 17.874 ( -0.734 -1.762 -0.004) 1.908 17.874 ( 0.734 -1.762 -0.004) 1.908 18.376 ( -0.305 0.653 -0.342) 0.798 18.376 ( 0.305 0.653 -0.342) 0.798 20.472 ( -1.084 -1.353 -0.416) 1.783 20.472 ( 1.084 -1.353 -0.416) 1.783 26.723 ( -2.672 4.144 -4.162) 6.453 26.723 ( 2.672 4.144 -4.162) 6.453 27.565 ( -4.701 6.527 1.577) 8.197 27.565 ( 4.701 6.527 1.577) 8.197 27.800 ( -8.123 -5.432 3.085) 10.247 27.800 ( 8.123 -5.432 3.085) 10.247 27.958 ( -10.750 -8.016 0.307) 13.413 27.958 ( 10.750 -8.016 0.307) 13.413 ======================= Grid point 125 (30/45) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 0.000 0.000 -0.039) 0.039 2.596 ( 0.000 0.000 -0.039) 0.039 2.727 ( 0.000 0.000 4.211) 4.211 2.727 ( 0.000 0.000 4.211) 4.211 2.731 ( -0.000 -0.000 2.528) 2.528 2.731 ( 0.000 0.000 2.528) 2.528 3.294 ( 0.000 0.000 -6.134) 6.134 3.294 ( 0.000 0.000 -6.134) 6.134 3.510 ( 0.000 0.000 0.943) 0.943 3.510 ( 0.000 0.000 0.943) 0.943 4.133 ( 0.000 0.000 5.783) 5.783 4.133 ( 0.000 0.000 5.783) 5.783 4.380 ( 0.000 0.000 0.380) 0.380 4.380 ( 0.000 0.000 0.380) 0.380 4.550 ( 0.000 0.000 -4.916) 4.916 4.550 ( 0.000 0.000 -4.916) 4.916 4.758 ( 0.000 0.000 4.084) 4.084 4.758 ( 0.000 0.000 4.084) 4.084 4.830 ( 0.000 0.000 0.670) 0.670 4.830 ( 0.000 0.000 0.670) 0.670 5.626 ( 0.000 0.000 -5.198) 5.198 5.626 ( 0.000 0.000 -5.198) 5.198 5.811 ( -0.000 -0.000 1.177) 1.177 5.811 ( 0.000 0.000 1.177) 1.177 5.903 ( -0.000 -0.000 1.508) 1.508 5.903 ( 0.000 0.000 1.508) 1.508 6.034 ( 0.000 0.000 0.764) 0.764 6.034 ( 0.000 0.000 0.764) 0.764 6.132 ( 0.000 0.000 2.727) 2.727 6.132 ( 0.000 0.000 2.727) 2.727 6.282 ( -0.000 -0.000 -1.434) 1.434 6.282 ( 0.000 0.000 -1.434) 1.434 6.547 ( 0.000 0.000 -8.939) 8.939 6.547 ( 0.000 0.000 -8.939) 8.939 6.796 ( 0.000 0.000 1.799) 1.799 6.796 ( 0.000 0.000 1.799) 1.799 6.965 ( -0.000 -0.000 0.075) 0.075 6.965 ( 0.000 0.000 0.075) 0.075 7.074 ( 0.000 0.000 -0.404) 0.404 7.074 ( 0.000 0.000 -0.404) 0.404 7.093 ( -0.000 -0.000 -2.430) 2.430 7.093 ( 0.000 0.000 -2.430) 2.430 7.113 ( 0.000 0.000 0.350) 0.350 7.113 ( 0.000 0.000 0.350) 0.350 7.261 ( -0.000 -0.000 12.582) 12.582 7.261 ( 0.000 0.000 12.582) 12.582 8.251 ( 0.000 0.000 -0.303) 0.303 8.251 ( 0.000 0.000 -0.303) 0.303 8.522 ( 0.000 0.000 -1.310) 1.310 8.522 ( 0.000 0.000 -1.310) 1.310 8.672 ( -0.000 -0.000 0.554) 0.554 8.672 ( 0.000 0.000 0.554) 0.554 9.803 ( 0.000 0.000 -3.735) 3.735 9.803 ( 0.000 0.000 -3.735) 3.735 10.693 ( 0.000 0.000 -0.852) 0.852 10.693 ( 0.000 0.000 -0.852) 0.852 11.346 ( 0.000 0.000 0.091) 0.091 11.346 ( 0.000 0.000 0.091) 0.091 12.883 ( 0.000 0.000 -0.756) 0.756 12.883 ( 0.000 0.000 -0.756) 0.756 14.621 ( 0.000 0.000 1.333) 1.333 14.621 ( 0.000 0.000 1.333) 1.333 16.222 ( 0.000 0.000 -0.418) 0.418 16.222 ( 0.000 0.000 -0.418) 0.418 17.855 ( 0.000 0.000 -0.001) 0.001 17.855 ( 0.000 0.000 -0.001) 0.001 18.382 ( 0.000 0.000 -0.331) 0.331 18.382 ( 0.000 0.000 -0.331) 0.331 20.457 ( 0.000 0.000 -0.258) 0.258 20.457 ( 0.000 0.000 -0.258) 0.258 26.773 ( 0.000 0.000 -5.141) 5.141 26.773 ( 0.000 0.000 -5.141) 5.141 27.682 ( 0.000 0.000 -0.398) 0.398 27.682 ( 0.000 0.000 -0.398) 0.398 27.717 ( -0.000 -0.000 5.023) 5.023 27.717 ( 0.000 0.000 5.023) 5.023 27.843 ( 0.000 0.000 1.035) 1.035 27.843 ( 0.000 0.000 1.035) 1.035 ======================= Grid point 162 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -0.000 -0.000 11.048) 11.048 0.774 ( 0.000 0.000 11.048) 11.048 2.086 ( 0.000 0.000 -6.215) 6.215 2.086 ( 0.000 0.000 -6.215) 6.215 2.328 ( -0.000 -0.000 47.144) 47.144 2.885 ( -0.000 0.000 3.641) 3.641 2.885 ( 0.000 0.000 3.641) 3.641 3.012 ( 0.000 0.000 -19.721) 19.721 3.443 ( 0.000 0.000 9.390) 9.390 3.593 ( -0.000 -0.000 2.426) 2.426 3.593 ( 0.000 0.000 2.426) 2.426 3.646 ( 0.000 0.000 -10.320) 10.320 3.993 ( 0.000 0.000 -3.652) 3.652 3.993 ( 0.000 0.000 -3.652) 3.652 4.206 ( 0.000 0.000 0.117) 0.117 4.206 ( 0.000 0.000 0.117) 0.117 4.357 ( 0.000 0.000 -0.610) 0.610 4.357 ( -0.000 -0.000 -0.610) 0.610 4.758 ( 0.000 0.000 0.516) 0.516 4.960 ( 0.000 0.000 -21.000) 21.000 5.156 ( 0.000 0.000 4.581) 4.581 5.189 ( 0.000 0.000 2.884) 2.884 5.232 ( 0.000 0.000 -1.118) 1.118 5.256 ( 0.000 0.000 -5.132) 5.132 6.140 ( 0.000 0.000 -0.326) 0.326 6.140 ( -0.000 -0.000 -0.326) 0.326 6.189 ( 0.000 0.000 8.590) 8.590 6.237 ( -0.000 0.000 1.558) 1.558 6.237 ( -0.000 0.000 1.558) 1.558 6.327 ( -0.000 0.000 -4.508) 4.508 6.510 ( 0.000 0.000 -0.184) 0.184 6.527 ( -0.000 0.000 -1.599) 1.599 6.683 ( 0.000 0.000 -2.013) 2.013 6.683 ( -0.000 -0.000 -2.013) 2.013 6.957 ( 0.000 0.000 0.026) 0.026 6.957 ( 0.000 0.000 0.026) 0.026 7.045 ( -0.000 0.000 -0.483) 0.483 7.045 ( 0.000 0.000 -0.483) 0.483 7.330 ( 0.000 0.000 11.907) 11.907 7.370 ( 0.000 0.000 1.295) 1.295 7.370 ( 0.000 -0.000 1.295) 1.295 7.472 ( 0.000 0.000 -0.134) 0.134 7.472 ( -0.000 0.000 -0.134) 0.134 7.613 ( 0.000 0.000 -15.712) 15.712 8.016 ( 0.000 0.000 6.191) 6.191 8.016 ( -0.000 0.000 6.191) 6.191 8.121 ( -0.000 0.000 9.246) 9.246 8.205 ( 0.000 0.000 0.049) 0.049 8.219 ( -0.000 -0.000 -1.808) 1.808 8.226 ( -0.000 -0.000 -5.705) 5.705 8.226 ( 0.000 0.000 -5.705) 5.705 8.299 ( 0.000 0.000 -8.120) 8.120 10.130 ( -0.000 0.000 14.448) 14.448 10.221 ( 0.000 0.000 26.081) 26.081 10.485 ( 0.000 0.000 -3.493) 3.493 10.953 ( -0.000 -0.000 -28.970) 28.970 11.370 ( -0.000 -0.000 0.080) 0.080 11.370 ( -0.000 -0.000 0.080) 0.080 12.790 ( 0.000 0.000 -0.085) 0.085 12.790 ( -0.000 0.000 -0.085) 0.085 14.590 ( 0.000 0.000 4.735) 4.735 14.686 ( 0.000 0.000 -4.512) 4.512 16.484 ( 0.000 0.000 5.023) 5.023 16.577 ( -0.000 0.000 -4.063) 4.063 17.981 ( -0.000 0.000 0.031) 0.031 17.981 ( 0.000 0.000 0.031) 0.031 18.163 ( -0.000 0.000 0.012) 0.012 18.163 ( -0.000 0.000 -0.027) 0.027 20.435 ( 0.000 0.000 -0.067) 0.067 20.435 ( 0.000 0.000 -0.067) 0.067 26.439 ( -0.000 0.000 5.458) 5.458 26.553 ( 0.000 0.000 -5.549) 5.549 27.415 ( 0.000 0.000 -0.031) 0.031 27.415 ( -0.000 0.000 -0.031) 0.031 27.468 ( -0.000 -0.000 0.092) 0.092 27.468 ( 0.000 -0.000 0.092) 0.092 29.446 ( 0.000 0.000 1.863) 1.863 29.484 ( 0.000 0.000 -1.795) 1.795 ======================= Grid point 163 (32/45) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 34.561 0.000 10.358) 36.080 1.319 ( 38.800 0.000 4.099) 39.016 1.986 ( -2.698 0.000 14.018) 14.275 2.185 ( 8.331 0.000 -9.398) 12.559 2.597 ( 18.658 0.000 21.513) 28.477 2.861 ( -0.948 0.000 -1.082) 1.439 2.924 ( 3.386 0.000 4.131) 5.341 3.087 ( 6.492 0.000 -9.695) 11.668 3.459 ( 2.735 0.000 9.310) 9.703 3.653 ( 2.942 0.000 -9.213) 9.671 3.663 ( 5.708 0.000 5.302) 7.790 3.739 ( 10.967 0.000 -1.548) 11.076 4.011 ( -0.339 0.000 -3.346) 3.363 4.022 ( 0.632 0.000 -3.592) 3.648 4.194 ( -2.046 0.000 1.466) 2.518 4.240 ( 0.170 0.000 -3.096) 3.101 4.398 ( 8.423 0.000 2.693) 8.844 4.426 ( 8.905 0.000 -0.597) 8.925 4.583 ( -11.623 0.000 8.128) 14.184 4.877 ( -7.195 0.000 -22.334) 23.464 5.138 ( -1.847 0.000 4.835) 5.176 5.191 ( -2.837 0.000 0.609) 2.901 5.209 ( 2.036 0.000 -0.288) 2.056 5.249 ( -0.614 0.000 -5.167) 5.203 5.968 ( -15.968 0.000 6.323) 17.175 6.050 ( -14.898 0.000 -1.628) 14.987 6.190 ( 3.858 0.000 0.715) 3.924 6.210 ( 4.667 0.000 -1.333) 4.853 6.313 ( 4.056 0.000 4.542) 6.089 6.388 ( 5.946 0.000 -1.803) 6.213 6.515 ( 0.590 0.000 -0.891) 1.068 6.533 ( 0.911 0.000 -2.036) 2.230 6.658 ( -2.910 0.000 0.520) 2.956 6.703 ( 0.656 0.000 -3.405) 3.467 6.888 ( -4.032 0.000 0.304) 4.043 6.924 ( -3.290 0.000 -3.806) 5.031 7.097 ( 1.647 0.000 1.269) 2.080 7.113 ( 4.314 0.000 -0.455) 4.338 7.281 ( -2.167 0.000 0.360) 2.197 7.285 ( 1.352 0.000 0.531) 1.452 7.424 ( -0.824 0.000 0.870) 1.198 7.431 ( -2.795 0.000 0.344) 2.816 7.636 ( 5.628 0.000 8.875) 10.508 7.739 ( -18.108 0.000 -0.236) 18.109 7.759 ( -11.539 0.000 3.476) 12.052 7.914 ( 13.363 0.000 -11.948) 17.925 7.998 ( -3.295 0.000 7.465) 8.160 8.151 ( -4.751 0.000 -7.249) 8.667 8.250 ( 3.143 0.000 0.139) 3.146 8.332 ( 10.417 0.000 -8.976) 13.751 8.482 ( 10.998 0.000 0.802) 11.027 8.520 ( 14.174 0.000 -3.445) 14.587 10.040 ( -8.547 0.000 15.900) 18.052 10.124 ( -10.280 0.000 28.384) 30.188 10.346 ( -8.877 0.000 -13.585) 16.228 10.601 ( -21.797 0.000 -17.292) 27.823 11.466 ( 7.397 0.000 3.319) 8.108 11.556 ( 9.773 0.000 -5.117) 11.031 12.902 ( 9.265 0.000 0.592) 9.284 12.922 ( 9.851 0.000 -1.409) 9.951 14.591 ( 0.065 0.000 4.214) 4.214 14.672 ( -1.158 0.000 -3.557) 3.741 16.385 ( -7.476 0.000 4.483) 8.718 16.474 ( -8.546 0.000 -4.030) 9.449 18.009 ( 2.062 0.000 0.593) 2.146 18.030 ( 3.092 0.000 -1.732) 3.544 18.170 ( 0.734 0.000 0.046) 0.735 18.172 ( 1.014 0.000 -0.198) 1.033 20.448 ( 1.201 0.000 0.045) 1.202 20.460 ( 2.006 0.000 -1.380) 2.435 26.447 ( 0.768 0.000 5.065) 5.122 26.554 ( 0.059 0.000 -5.241) 5.242 27.430 ( 0.262 0.000 1.498) 1.521 27.445 ( 0.749 0.000 -0.342) 0.824 27.505 ( 5.234 0.000 0.805) 5.296 27.519 ( 5.590 0.000 -0.557) 5.617 29.214 ( -21.038 0.000 6.524) 22.026 29.281 ( -14.351 0.000 -1.299) 14.409 ======================= Grid point 164 (33/45) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 11.705 0.000 24.610) 27.251 1.978 ( 33.014 0.000 9.097) 34.245 2.169 ( 26.650 0.000 -7.836) 27.778 2.366 ( 7.382 0.000 -13.410) 15.308 2.872 ( 1.948 0.000 3.464) 3.974 2.959 ( 10.231 0.000 -4.349) 11.117 3.070 ( 15.252 0.000 13.962) 20.677 3.285 ( 12.238 0.000 -6.580) 13.895 3.591 ( 9.126 0.000 8.793) 12.673 3.737 ( 4.846 0.000 -5.665) 7.455 3.781 ( 2.264 0.000 7.715) 8.041 3.893 ( -8.319 0.000 -4.431) 9.425 3.956 ( -2.563 0.000 0.431) 2.599 4.037 ( 9.679 0.000 -5.757) 11.262 4.176 ( 5.466 0.000 4.855) 7.310 4.287 ( 5.584 0.000 -5.619) 7.922 4.370 ( -5.834 0.000 13.198) 14.430 4.656 ( -1.558 0.000 -10.470) 10.586 4.746 ( 20.629 0.000 0.681) 20.640 4.792 ( 13.473 0.000 -6.698) 15.046 5.067 ( -5.294 0.000 4.230) 6.776 5.123 ( -5.280 0.000 -0.122) 5.282 5.235 ( 0.009 0.000 -4.355) 4.355 5.269 ( 3.370 0.000 -5.253) 6.241 5.600 ( -16.864 0.000 6.672) 18.136 5.712 ( -14.193 0.000 -4.444) 14.872 6.257 ( 0.340 0.000 1.224) 1.270 6.291 ( 0.665 0.000 -2.357) 2.449 6.391 ( 2.960 0.000 7.203) 7.787 6.523 ( 2.695 0.000 1.782) 3.231 6.551 ( 4.424 0.000 -7.832) 8.995 6.559 ( -5.374 0.000 3.959) 6.675 6.561 ( 0.807 0.000 -1.928) 2.090 6.668 ( -4.673 0.000 -5.864) 7.499 6.817 ( -4.370 0.000 1.339) 4.571 6.833 ( -5.029 0.000 -0.322) 5.040 6.980 ( -13.958 0.000 5.081) 14.854 7.092 ( -6.916 0.000 -5.860) 9.065 7.253 ( -6.824 0.000 3.731) 7.777 7.291 ( -2.668 0.000 0.102) 2.670 7.403 ( -4.116 0.000 1.612) 4.421 7.411 ( 0.894 0.000 0.655) 1.108 7.432 ( 0.107 0.000 0.166) 0.198 7.445 ( 3.961 0.000 -2.595) 4.735 7.874 ( -3.709 0.000 6.857) 7.795 7.999 ( 8.836 0.000 4.871) 10.089 8.013 ( -8.240 0.000 -5.322) 9.809 8.090 ( 4.836 0.000 -5.771) 7.529 8.341 ( 5.399 0.000 5.089) 7.419 8.507 ( 4.844 0.000 -8.004) 9.356 8.632 ( 2.826 0.000 5.108) 5.838 8.791 ( 7.260 0.000 -12.070) 14.085 9.819 ( -9.353 0.000 10.053) 13.731 9.839 ( -13.236 0.000 13.594) 18.974 10.210 ( -4.836 0.000 -10.043) 11.147 10.239 ( -12.215 0.000 -8.819) 15.066 11.623 ( 6.785 0.000 5.356) 8.644 11.714 ( 5.438 0.000 -2.459) 5.968 13.107 ( 8.917 0.000 0.415) 8.927 13.113 ( 7.613 0.000 -0.101) 7.614 14.593 ( 0.151 0.000 2.960) 2.964 14.645 ( -1.275 0.000 -2.010) 2.380 16.235 ( -6.157 0.000 1.561) 6.352 16.282 ( -8.572 0.000 -2.667) 8.978 18.044 ( 1.037 0.000 0.819) 1.322 18.067 ( 0.503 0.000 -1.485) 1.568 18.194 ( 1.486 0.000 0.239) 1.505 18.206 ( 1.850 0.000 -1.075) 2.139 20.481 ( 1.756 0.000 0.098) 1.758 20.503 ( 1.881 0.000 -2.459) 3.096 26.471 ( 1.437 0.000 3.804) 4.067 26.555 ( -0.035 0.000 -4.258) 4.259 27.426 ( -0.307 0.000 3.027) 3.042 27.444 ( -0.395 0.000 0.624) 0.739 27.667 ( 9.285 0.000 0.791) 9.319 27.684 ( 9.535 0.000 -0.848) 9.573 28.771 ( -19.273 0.000 9.640) 21.549 28.917 ( -18.705 0.000 -5.076) 19.382 ======================= Grid point 165 (34/45) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 11.453 0.000 17.569) 20.973 2.464 ( 1.506 0.000 -8.589) 8.720 2.533 ( 16.789 0.000 1.922) 16.898 2.588 ( 10.045 0.000 -2.554) 10.364 2.966 ( 9.076 0.000 9.262) 12.968 3.164 ( 11.177 0.000 -10.609) 15.410 3.406 ( 12.494 0.000 7.051) 14.346 3.525 ( 6.370 0.000 -5.470) 8.397 3.621 ( -7.618 0.000 3.781) 8.505 3.688 ( -6.520 0.000 -2.994) 7.174 3.801 ( 5.250 0.000 0.556) 5.279 3.850 ( 4.873 0.000 -3.178) 5.818 4.017 ( 1.694 0.000 2.864) 3.327 4.041 ( -3.481 0.000 -0.907) 3.597 4.315 ( 2.561 0.000 6.000) 6.524 4.410 ( 2.987 0.000 -3.835) 4.861 4.583 ( 20.108 0.000 3.449) 20.402 4.676 ( 11.445 0.000 -3.653) 12.014 4.852 ( -8.454 0.000 4.173) 9.428 4.881 ( -10.540 0.000 2.658) 10.870 5.230 ( 16.716 0.000 1.576) 16.790 5.244 ( 14.240 0.000 2.070) 14.390 5.300 ( 4.724 0.000 1.847) 5.072 5.305 ( 9.378 0.000 -4.690) 10.485 5.401 ( 1.400 0.000 -2.394) 2.773 5.548 ( -0.868 0.000 -10.548) 10.584 6.088 ( -17.594 0.000 -0.057) 17.595 6.103 ( -21.424 0.000 -1.434) 21.472 6.264 ( -22.146 0.000 3.004) 22.349 6.299 ( -17.670 0.000 0.159) 17.671 6.522 ( 1.548 0.000 2.766) 3.170 6.557 ( 0.587 0.000 1.451) 1.565 6.592 ( -1.593 0.000 -0.755) 1.763 6.615 ( -3.217 0.000 5.773) 6.609 6.640 ( 1.308 0.000 -5.880) 6.023 6.748 ( -2.580 0.000 -3.447) 4.305 6.899 ( 3.045 0.000 1.745) 3.509 6.964 ( -2.647 0.000 -6.802) 7.299 7.251 ( 5.453 0.000 3.147) 6.296 7.264 ( 3.761 0.000 1.469) 4.037 7.448 ( 3.410 0.000 3.045) 4.572 7.467 ( 1.524 0.000 0.975) 1.809 7.500 ( 5.037 0.000 1.784) 5.344 7.537 ( 3.185 0.000 -1.066) 3.358 7.750 ( -6.298 0.000 2.962) 6.960 7.814 ( -10.196 0.000 -2.789) 10.571 8.139 ( 3.676 0.000 -2.498) 4.445 8.156 ( 1.729 0.000 -4.595) 4.910 8.457 ( 4.700 0.000 5.683) 7.375 8.544 ( -0.968 0.000 -2.599) 2.773 8.610 ( -3.120 0.000 8.407) 8.967 8.759 ( -7.261 0.000 -3.629) 8.117 9.669 ( -2.453 0.000 5.767) 6.267 9.732 ( -0.687 0.000 -2.596) 2.685 10.063 ( -4.644 0.000 -4.047) 6.160 10.120 ( -3.901 0.000 -9.286) 10.072 11.737 ( 4.022 0.000 4.930) 6.363 11.788 ( 1.716 0.000 0.687) 1.848 13.236 ( 4.122 0.000 0.645) 4.172 13.247 ( 4.211 0.000 -0.444) 4.235 14.598 ( 0.336 0.000 1.615) 1.650 14.622 ( -0.871 0.000 -0.717) 1.128 16.135 ( -3.310 0.000 -0.216) 3.317 16.144 ( -4.329 0.000 -0.920) 4.426 18.056 ( 0.281 0.000 0.443) 0.524 18.067 ( -0.279 0.000 -0.589) 0.652 18.224 ( 1.193 0.000 0.146) 1.202 18.235 ( 0.827 0.000 -1.020) 1.313 20.516 ( 1.438 0.000 -0.288) 1.467 20.532 ( 0.820 0.000 -2.088) 2.243 26.504 ( 1.581 0.000 1.840) 2.426 26.550 ( -0.468 0.000 -2.595) 2.637 27.422 ( -0.071 0.000 3.502) 3.503 27.434 ( -0.532 0.000 1.817) 1.894 27.876 ( 10.342 0.000 1.103) 10.400 27.906 ( 11.321 0.000 -1.885) 11.477 28.421 ( -14.142 0.000 6.227) 15.452 28.539 ( -16.742 0.000 -5.140) 17.513 ======================= Grid point 166 (35/45) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( -7.621 0.000 4.877) 9.048 2.402 ( 7.621 0.000 4.877) 9.048 2.672 ( -0.209 0.000 -0.452) 0.499 2.672 ( 0.209 0.000 -0.452) 0.499 3.228 ( -9.840 0.000 0.397) 9.848 3.228 ( 9.840 0.000 0.397) 9.848 3.489 ( -3.095 0.000 -1.853) 3.607 3.489 ( 3.095 0.000 -1.853) 3.607 3.632 ( -4.209 0.000 2.177) 4.739 3.632 ( 4.209 0.000 2.177) 4.739 3.908 ( -4.585 0.000 -4.646) 6.527 3.908 ( 4.585 0.000 -4.646) 6.527 3.983 ( -2.960 0.000 0.391) 2.986 3.983 ( 2.960 0.000 0.391) 2.986 4.465 ( -5.165 0.000 0.185) 5.168 4.465 ( 5.165 0.000 0.185) 5.168 4.535 ( -1.564 0.000 0.634) 1.688 4.535 ( 1.564 0.000 0.634) 1.688 5.066 ( -5.953 0.000 9.459) 11.176 5.066 ( 5.953 0.000 9.459) 11.176 5.328 ( -18.295 0.000 0.349) 18.298 5.328 ( 18.295 0.000 0.349) 18.298 5.458 ( -2.801 0.000 -4.321) 5.149 5.458 ( 2.801 0.000 -4.321) 5.149 5.616 ( -11.838 0.000 -2.991) 12.210 5.616 ( 11.838 0.000 -2.991) 12.210 5.800 ( -18.740 0.000 1.398) 18.792 5.800 ( 18.740 0.000 1.398) 18.792 5.874 ( -17.422 0.000 -3.827) 17.837 5.874 ( 17.422 0.000 -3.827) 17.837 6.564 ( -0.307 0.000 3.597) 3.610 6.564 ( 0.307 0.000 3.597) 3.610 6.576 ( -0.961 0.000 1.070) 1.438 6.576 ( 0.961 0.000 1.070) 1.438 6.692 ( -2.795 0.000 -6.033) 6.649 6.692 ( 2.795 0.000 -6.033) 6.649 6.943 ( -0.778 0.000 -0.665) 1.024 6.943 ( 0.778 0.000 -0.665) 1.024 7.362 ( -1.005 0.000 5.182) 5.279 7.362 ( 1.005 0.000 5.182) 5.279 7.480 ( -1.404 0.000 -0.836) 1.634 7.480 ( 1.404 0.000 -0.836) 1.634 7.557 ( -0.444 0.000 0.896) 1.000 7.557 ( 0.444 0.000 0.896) 1.000 7.670 ( -0.342 0.000 0.992) 1.049 7.670 ( 0.342 0.000 0.992) 1.049 8.171 ( -0.104 0.000 -4.841) 4.842 8.171 ( 0.104 0.000 -4.841) 4.842 8.502 ( -1.451 0.000 1.678) 2.219 8.502 ( 1.451 0.000 1.678) 2.219 8.624 ( -4.516 0.000 4.026) 6.050 8.624 ( 4.516 0.000 4.026) 6.050 9.693 ( -2.997 0.000 1.240) 3.243 9.693 ( 2.997 0.000 1.240) 3.243 10.048 ( -2.428 0.000 -8.138) 8.492 10.048 ( 2.428 0.000 -8.138) 8.492 11.792 ( -1.257 0.000 3.229) 3.465 11.792 ( 1.257 0.000 3.229) 3.465 13.285 ( -0.443 0.000 -0.146) 0.466 13.285 ( 0.443 0.000 -0.146) 0.466 14.607 ( -0.553 0.000 0.439) 0.706 14.607 ( 0.553 0.000 0.439) 0.706 16.099 ( -0.033 0.000 -0.403) 0.404 16.099 ( 0.033 0.000 -0.403) 0.404 18.061 ( -0.245 0.000 -0.016) 0.245 18.061 ( 0.245 0.000 -0.016) 0.245 18.241 ( -0.306 0.000 -0.398) 0.502 18.241 ( 0.306 0.000 -0.398) 0.502 20.536 ( -0.443 0.000 -1.133) 1.216 20.536 ( 0.443 0.000 -1.133) 1.216 26.533 ( -1.133 0.000 -0.439) 1.215 26.533 ( 1.133 0.000 -0.439) 1.215 27.425 ( -0.320 0.000 2.934) 2.951 27.425 ( 0.320 0.000 2.934) 2.951 28.071 ( -4.074 0.000 0.178) 4.078 28.071 ( 4.074 0.000 0.178) 4.078 28.252 ( -6.303 0.000 -0.848) 6.359 28.252 ( 6.303 0.000 -0.848) 6.359 ======================= Grid point 172 (36/45) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 18.191 18.191 9.900) 27.565 1.796 ( 23.601 23.601 10.899) 35.112 2.092 ( 7.926 7.926 9.013) 14.382 2.157 ( 3.389 3.389 -7.587) 8.974 2.679 ( 5.504 5.504 -0.475) 7.798 2.854 ( -1.411 -1.411 1.654) 2.591 3.027 ( 12.245 12.245 13.302) 21.837 3.253 ( 12.727 12.727 -6.501) 19.137 3.464 ( 1.793 1.793 8.085) 8.474 3.651 ( 2.302 2.302 -5.624) 6.498 3.708 ( 2.554 2.554 0.970) 3.740 3.884 ( 11.977 11.977 1.244) 16.984 4.060 ( 1.456 1.456 -2.620) 3.332 4.074 ( 3.596 3.596 -4.380) 6.712 4.264 ( 2.233 2.233 -0.044) 3.158 4.275 ( 1.285 1.285 -1.856) 2.597 4.316 ( -1.487 -1.487 0.285) 2.122 4.388 ( -0.460 -0.460 7.269) 7.298 4.542 ( -0.341 -0.341 4.547) 4.572 4.852 ( -2.781 -2.781 -22.044) 22.392 5.040 ( -7.622 -7.622 0.841) 10.812 5.061 ( -5.324 -5.324 0.336) 7.537 5.317 ( 3.971 3.971 -0.600) 5.649 5.319 ( 4.672 4.672 0.391) 6.619 5.727 ( -16.402 -16.402 2.309) 23.311 6.112 ( -1.583 -1.583 0.009) 2.239 6.166 ( -2.768 -2.768 4.206) 5.746 6.193 ( 2.345 2.345 -2.085) 3.917 6.283 ( 3.319 3.319 -0.207) 4.699 6.507 ( -0.013 -0.013 -3.832) 3.832 6.528 ( -0.119 -0.119 -0.723) 0.742 6.616 ( 8.374 8.374 4.455) 12.653 6.653 ( -1.142 -1.142 -0.829) 1.816 6.710 ( 3.228 3.228 -0.994) 4.671 6.839 ( -2.699 -2.699 -5.584) 6.764 6.971 ( 0.653 0.653 -0.660) 1.135 7.016 ( -1.333 -1.333 0.099) 1.888 7.055 ( -4.356 -4.356 -0.526) 6.183 7.318 ( 4.719 4.719 2.153) 7.013 7.353 ( -0.912 -0.912 1.186) 1.752 7.368 ( -1.705 -1.705 -1.060) 2.634 7.420 ( -3.686 -3.686 1.226) 5.355 7.564 ( -13.329 -13.329 0.339) 18.853 7.602 ( -13.504 -13.504 1.665) 19.170 7.753 ( 8.399 8.399 9.520) 15.223 7.913 ( -3.969 -3.969 1.774) 5.887 7.967 ( -2.848 -2.848 -5.446) 6.774 8.041 ( -0.185 -0.185 -7.081) 7.086 8.355 ( 5.090 5.090 3.834) 8.155 8.493 ( 4.713 4.713 -1.683) 6.874 8.539 ( 11.157 11.157 -14.088) 21.152 8.621 ( 6.849 6.849 -0.323) 9.692 9.814 ( -14.017 -14.017 9.954) 22.182 10.042 ( -8.275 -8.275 17.491) 21.045 10.361 ( -1.125 -1.125 -2.535) 2.993 10.578 ( -3.942 -3.942 -13.688) 14.780 11.365 ( -0.220 -0.220 0.065) 0.318 11.734 ( 7.129 7.129 -0.377) 10.088 12.807 ( 0.719 0.719 -0.101) 1.022 13.130 ( 9.469 9.469 -0.198) 13.393 14.592 ( 0.121 0.121 3.281) 3.285 14.668 ( -0.402 -0.402 -2.387) 2.454 16.311 ( -6.058 -6.058 2.693) 8.981 16.406 ( -5.625 -5.625 -3.058) 8.523 17.956 ( -0.914 -0.914 0.028) 1.293 18.122 ( -1.874 -1.874 -0.012) 2.650 18.146 ( 5.311 5.311 -1.532) 7.665 18.217 ( 2.081 2.081 -0.021) 2.943 20.444 ( 0.376 0.376 -0.079) 0.538 20.485 ( 1.585 1.585 -1.669) 2.795 26.457 ( 0.876 0.876 4.517) 4.684 26.561 ( 0.515 0.515 -4.919) 4.973 27.457 ( 1.872 1.872 -0.046) 2.647 27.488 ( 1.269 1.269 2.595) 3.155 27.515 ( 2.553 2.553 0.146) 3.613 27.527 ( 2.642 2.642 0.144) 3.739 28.924 ( -18.123 -18.123 3.784) 25.908 29.256 ( -8.568 -8.568 1.786) 12.248 ======================= Grid point 173 (37/45) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 32.279 -0.563 10.306) 33.889 2.075 ( 8.024 8.435 19.675) 22.861 2.335 ( 15.169 2.416 -7.676) 17.171 2.372 ( 10.166 5.212 -6.682) 13.235 2.794 ( 3.926 -1.505 -0.983) 4.318 2.864 ( 3.896 -5.136 -3.424) 7.299 3.342 ( 13.664 20.492 9.890) 26.541 3.505 ( 8.710 14.056 -4.917) 17.252 3.596 ( 10.918 1.768 7.337) 13.272 3.725 ( 3.128 -0.748 -3.911) 5.063 3.819 ( 8.310 3.301 3.994) 9.793 4.015 ( -2.740 3.689 3.648) 5.867 4.030 ( -7.090 11.478 -3.668) 13.981 4.135 ( 6.840 7.018 -4.008) 10.588 4.186 ( -3.401 2.888 1.544) 4.722 4.309 ( 10.495 2.176 -0.916) 10.757 4.376 ( 2.239 2.169 9.029) 9.552 4.558 ( 6.958 -9.491 0.080) 11.769 4.731 ( 13.706 -2.210 -0.027) 13.883 4.794 ( 1.834 2.126 -15.132) 15.391 4.854 ( -4.508 -11.203 0.209) 12.078 5.025 ( 2.527 -5.816 -2.302) 6.746 5.313 ( -7.801 -3.712 7.367) 11.354 5.413 ( 4.848 6.545 -1.836) 8.349 5.459 ( -5.162 2.093 -6.063) 8.233 5.945 ( -11.722 11.758 0.413) 16.607 6.154 ( -0.189 -9.370 3.402) 9.970 6.276 ( -0.519 -0.672 0.259) 0.888 6.287 ( 0.700 -0.740 -1.745) 2.021 6.502 ( -3.775 -1.954 0.088) 4.252 6.534 ( 0.798 -0.688 -5.210) 5.316 6.598 ( -3.167 1.921 1.998) 4.208 6.641 ( -2.270 0.842 1.194) 2.699 6.742 ( -6.722 -0.106 -5.290) 8.554 6.884 ( 0.574 9.832 2.860) 10.256 6.907 ( -2.838 5.443 -0.432) 6.154 6.984 ( -4.397 1.144 1.881) 4.918 7.025 ( -0.695 -3.675 -1.113) 3.902 7.178 ( -13.110 -4.277 -0.320) 13.794 7.256 ( -3.773 -8.735 1.356) 9.611 7.311 ( -4.796 -6.654 -0.031) 8.202 7.342 ( 0.732 -2.005 1.246) 2.471 7.441 ( 0.768 -2.192 -0.620) 2.404 7.471 ( 4.245 0.239 2.021) 4.708 7.768 ( -7.403 -9.906 0.020) 12.367 7.868 ( -4.317 -9.803 -1.047) 10.762 7.955 ( 7.955 -0.985 3.087) 8.589 8.106 ( 3.184 1.034 -4.325) 5.469 8.443 ( 3.088 5.171 7.712) 9.786 8.569 ( 1.467 0.910 -0.758) 1.885 8.615 ( -2.411 4.016 -5.314) 7.084 8.814 ( 7.249 0.198 -5.136) 8.886 9.622 ( -2.745 -6.016 0.465) 6.629 9.847 ( -9.004 -5.609 8.562) 13.632 10.273 ( -6.143 7.340 1.687) 9.719 10.436 ( -8.354 10.327 -10.460) 16.907 11.457 ( 7.121 -8.606 1.019) 11.217 11.812 ( 0.977 2.908 1.640) 3.479 12.913 ( 7.799 -7.487 -0.063) 10.812 13.273 ( 3.930 4.978 0.424) 6.356 14.596 ( 0.269 0.332 1.885) 1.933 14.655 ( -0.834 0.684 -0.727) 1.300 16.181 ( -5.367 -3.768 0.079) 6.558 16.281 ( -5.664 -0.720 -1.531) 5.911 17.960 ( 0.844 -3.415 -0.029) 3.518 18.078 ( -2.057 -2.374 -0.044) 3.141 18.235 ( 2.837 4.393 -0.918) 5.310 18.256 ( 1.627 2.690 -0.281) 3.156 20.465 ( 1.454 -0.823 -0.180) 1.680 20.515 ( 1.132 0.594 -1.908) 2.297 26.482 ( 1.423 0.946 3.106) 3.545 26.569 ( 0.132 1.283 -3.946) 4.152 27.442 ( -1.102 2.632 2.281) 3.654 27.501 ( -1.213 4.043 1.435) 4.458 27.630 ( 9.388 -3.060 1.717) 10.022 27.669 ( 8.501 -1.329 -0.705) 8.633 28.564 ( -15.384 -12.712 1.862) 20.043 28.964 ( -17.391 -1.819 1.053) 17.517 ======================= Grid point 174 (38/45) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 10.058 5.656 13.851) 18.028 2.459 ( 8.974 -0.436 -3.869) 9.782 2.507 ( 14.488 0.182 2.013) 14.629 2.622 ( 7.990 0.996 -2.033) 8.304 2.871 ( 7.497 -5.561 7.040) 11.692 3.055 ( 14.161 -8.214 -9.316) 18.835 3.524 ( 1.722 5.152 4.131) 6.824 3.597 ( 0.946 6.115 -2.944) 6.852 3.644 ( -4.789 4.846 1.759) 7.037 3.756 ( -2.412 3.759 -2.511) 5.124 3.861 ( -1.606 5.488 3.004) 6.459 3.914 ( -0.645 3.442 -1.412) 3.776 4.040 ( -4.629 1.042 0.398) 4.762 4.092 ( -2.100 5.935 -2.738) 6.865 4.341 ( 3.962 2.099 -1.417) 4.702 4.415 ( -6.566 -11.646 -0.010) 13.369 4.575 ( 18.695 11.760 6.060) 22.902 4.659 ( 16.058 6.433 0.535) 17.306 4.780 ( 12.261 1.444 6.307) 13.863 5.027 ( 7.703 -5.274 -6.193) 11.203 5.133 ( -0.094 -9.207 4.253) 10.142 5.187 ( 18.686 -3.361 -1.893) 19.080 5.264 ( 18.509 -1.256 -0.862) 18.571 5.304 ( -11.951 12.539 -2.780) 17.543 5.534 ( 6.307 5.572 -3.302) 9.041 5.749 ( -5.693 12.636 -3.027) 14.186 6.008 ( -19.586 -4.196 0.658) 20.042 6.103 ( -8.942 -5.052 -0.891) 10.309 6.194 ( -22.040 -2.411 1.246) 22.206 6.273 ( -17.626 -1.483 2.299) 17.837 6.451 ( 2.761 -2.957 -1.534) 4.326 6.566 ( -0.873 -0.184 1.105) 1.420 6.598 ( -1.568 5.012 0.416) 5.268 6.655 ( -1.869 0.161 -2.264) 2.940 6.722 ( -2.959 5.274 2.551) 6.563 6.808 ( -3.451 3.366 -0.837) 4.892 6.948 ( -4.936 0.268 -7.130) 8.676 6.973 ( -3.386 1.425 1.702) 4.049 7.086 ( 2.223 -5.798 1.178) 6.320 7.223 ( -2.379 -10.995 2.200) 11.462 7.394 ( 8.624 -4.764 1.359) 9.946 7.404 ( 4.516 -4.749 1.851) 6.809 7.497 ( 2.944 -2.236 2.230) 4.318 7.551 ( 3.493 -1.375 -0.147) 3.757 7.680 ( -0.616 0.293 -0.256) 0.728 7.750 ( -5.955 -7.712 0.032) 9.744 8.096 ( 5.405 -3.043 -1.848) 6.472 8.167 ( 2.858 0.283 -3.447) 4.487 8.424 ( -5.634 -8.270 3.540) 10.614 8.496 ( -5.179 5.160 -0.060) 7.311 8.623 ( 3.444 2.602 0.956) 4.420 8.861 ( -2.891 3.291 3.052) 5.339 9.631 ( 1.313 -1.018 0.282) 1.685 9.722 ( -2.349 -1.745 -1.686) 3.377 10.160 ( -3.360 9.283 -0.244) 9.875 10.271 ( -6.859 10.869 -8.919) 15.644 11.609 ( 6.674 -8.707 2.243) 11.197 11.797 ( -2.145 -1.902 2.512) 3.812 13.084 ( 7.811 -8.493 -0.064) 11.539 13.298 ( -1.396 -0.534 0.091) 1.497 14.604 ( 0.484 0.563 1.072) 1.304 14.635 ( -0.958 0.982 0.079) 1.374 16.107 ( -1.494 -0.874 -0.369) 1.770 16.178 ( -4.037 1.673 -0.855) 4.452 17.981 ( 1.109 -4.123 -0.056) 4.270 18.038 ( -1.698 -3.298 -0.034) 3.710 18.274 ( 1.080 3.606 -0.157) 3.768 18.282 ( 0.722 3.000 -0.612) 3.146 20.498 ( 1.522 -1.328 -0.451) 2.069 20.530 ( 0.216 -0.437 -1.534) 1.610 26.514 ( 1.569 0.969 1.263) 2.235 26.564 ( -0.594 1.443 -2.477) 2.927 27.430 ( 0.024 1.526 2.844) 3.227 27.471 ( -1.533 2.697 2.027) 3.706 27.830 ( 9.370 -3.171 1.361) 9.985 27.897 ( 13.018 -1.947 -1.206) 13.218 28.280 ( -11.790 -8.634 0.323) 14.617 28.583 ( -18.122 -0.336 0.019) 18.125 ======================= Grid point 175 (39/45) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( -6.018 2.721 3.178) 7.329 2.432 ( 6.018 2.721 3.178) 7.329 2.679 ( -1.400 0.664 -0.086) 1.551 2.679 ( 1.400 0.664 -0.086) 1.551 3.187 ( -13.996 -4.015 4.420) 15.217 3.187 ( 13.996 -4.015 4.420) 15.217 3.473 ( -8.657 -4.059 -4.841) 10.717 3.473 ( 8.657 -4.059 -4.841) 10.717 3.686 ( -3.695 6.622 2.867) 8.107 3.686 ( 3.695 6.622 2.867) 8.107 3.875 ( -6.869 -2.836 -1.088) 7.511 3.875 ( 6.869 -2.836 -1.088) 7.511 4.014 ( -5.303 3.502 -3.595) 7.301 4.014 ( 5.303 3.502 -3.595) 7.301 4.338 ( -0.356 0.548 -0.291) 0.715 4.338 ( 0.356 0.548 -0.291) 0.715 4.887 ( -13.066 16.174 2.718) 20.969 4.887 ( 13.066 16.174 2.718) 20.969 4.971 ( -7.299 -4.110 3.697) 9.156 4.971 ( 7.299 -4.110 3.697) 9.156 5.349 ( -19.071 1.762 2.996) 19.385 5.349 ( 19.071 1.762 2.996) 19.385 5.481 ( -8.828 0.175 -4.549) 9.932 5.481 ( 8.828 0.175 -4.549) 9.932 5.551 ( -10.297 -3.564 -1.812) 11.046 5.551 ( 10.297 -3.564 -1.812) 11.046 5.804 ( -12.198 0.176 0.486) 12.209 5.804 ( 12.198 0.176 0.486) 12.209 5.939 ( -7.328 4.931 -2.021) 9.061 5.939 ( 7.328 4.931 -2.021) 9.061 6.538 ( -2.989 -2.044 2.085) 4.178 6.538 ( 2.989 -2.044 2.085) 4.178 6.593 ( -1.945 1.380 0.583) 2.455 6.593 ( 1.945 1.380 0.583) 2.455 6.754 ( -2.971 5.608 -3.052) 7.042 6.754 ( 2.971 5.608 -3.052) 7.042 6.904 ( -1.381 -4.952 -1.512) 5.359 6.904 ( 1.381 -4.952 -1.512) 5.359 7.155 ( -3.675 -7.436 1.724) 8.471 7.155 ( 3.675 -7.436 1.724) 8.471 7.489 ( -2.714 -4.104 3.076) 5.803 7.489 ( 2.714 -4.104 3.076) 5.803 7.553 ( -5.684 -9.464 1.017) 11.086 7.553 ( 5.684 -9.464 1.017) 11.086 7.685 ( -2.103 4.222 -0.871) 4.797 7.685 ( 2.103 4.222 -0.871) 4.797 8.197 ( -2.439 2.294 -2.587) 4.231 8.197 ( 2.439 2.294 -2.587) 4.231 8.368 ( -3.795 -4.474 -0.387) 5.880 8.368 ( 3.795 -4.474 -0.387) 5.880 8.739 ( -6.877 3.910 4.532) 9.117 8.739 ( 6.877 3.910 4.532) 9.117 9.677 ( -2.823 -0.605 -0.181) 2.893 9.677 ( 2.823 -0.605 -0.181) 2.893 10.161 ( -3.198 9.428 -6.240) 11.750 10.161 ( 3.198 9.428 -6.240) 11.750 11.727 ( -4.502 -5.854 2.722) 7.871 11.727 ( 4.502 -5.854 2.722) 7.871 13.225 ( -5.317 -5.464 -0.177) 7.626 13.225 ( 5.317 -5.464 -0.177) 7.626 14.617 ( -0.746 0.785 0.555) 1.217 14.617 ( 0.746 0.785 0.555) 1.217 16.114 ( -1.910 1.372 -0.441) 2.393 16.114 ( 1.910 1.372 -0.441) 2.393 18.007 ( -1.320 -3.926 -0.045) 4.142 18.007 ( 1.320 -3.926 -0.045) 4.142 18.287 ( -0.207 3.157 -0.313) 3.179 18.287 ( 0.207 3.157 -0.313) 3.179 20.524 ( -0.806 -1.143 -0.940) 1.685 20.524 ( 0.806 -1.143 -0.940) 1.685 26.544 ( -1.245 1.171 -0.680) 1.839 26.544 ( 1.245 1.171 -0.680) 1.839 27.442 ( -1.067 1.678 2.567) 3.248 27.442 ( 1.067 1.678 2.567) 3.248 28.029 ( -8.871 -3.605 0.029) 9.575 28.029 ( 8.871 -3.605 0.029) 9.575 28.227 ( -14.744 -2.757 -0.363) 15.004 28.227 ( 14.744 -2.757 -0.363) 15.004 ======================= Grid point 182 (40/45) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 16.323 16.323 13.587) 26.786 2.287 ( 9.112 9.112 15.665) 20.284 2.386 ( 7.781 7.781 -10.527) 15.229 2.479 ( 3.802 3.802 -4.286) 6.876 2.783 ( -1.610 -1.610 -2.941) 3.720 2.823 ( 1.789 1.789 -2.130) 3.308 3.585 ( 2.602 2.602 5.585) 6.689 3.696 ( 4.220 4.220 -3.007) 6.683 3.713 ( 0.382 0.382 -3.117) 3.164 3.896 ( 6.786 6.786 1.208) 9.673 3.954 ( 18.557 18.557 3.330) 26.454 3.974 ( -3.218 -3.218 5.984) 7.518 4.188 ( -9.215 -9.215 -7.413) 14.992 4.247 ( 2.937 2.937 2.526) 4.861 4.268 ( -0.575 -0.575 -0.253) 0.852 4.342 ( 2.547 2.547 -5.214) 6.338 4.398 ( 5.360 5.360 13.116) 15.149 4.565 ( 16.418 16.418 1.171) 23.248 4.727 ( 7.082 7.082 -3.873) 10.738 4.791 ( 7.040 7.040 1.527) 10.072 4.920 ( -0.881 -0.881 1.552) 1.990 4.928 ( 6.924 6.924 -14.232) 17.275 5.136 ( -8.419 -8.419 4.483) 12.723 5.486 ( 0.957 0.957 -1.572) 2.075 5.591 ( 5.279 5.279 -3.301) 8.163 6.024 ( -2.327 -2.327 5.789) 6.660 6.090 ( -0.009 -0.009 -0.758) 0.758 6.170 ( -8.486 -8.486 -1.504) 12.095 6.361 ( 5.528 5.528 -3.211) 8.451 6.422 ( -6.955 -6.955 0.314) 9.841 6.483 ( -4.864 -4.864 -3.373) 7.661 6.639 ( 1.611 1.611 0.349) 2.305 6.639 ( -0.679 -0.679 3.614) 3.740 6.724 ( -2.792 -2.792 -4.394) 5.907 6.906 ( -2.966 -2.966 -0.643) 4.244 6.950 ( -0.582 -0.582 4.627) 4.699 7.018 ( 0.946 0.946 -1.000) 1.671 7.034 ( -13.580 -13.580 0.514) 19.212 7.065 ( -7.014 -7.014 -1.196) 9.991 7.076 ( -4.774 -4.774 -2.183) 7.096 7.142 ( 2.296 2.296 4.445) 5.505 7.305 ( -1.949 -1.949 1.958) 3.381 7.367 ( -3.092 -3.092 -1.115) 4.512 7.452 ( -0.429 -0.429 1.068) 1.228 7.655 ( -0.934 -0.934 2.315) 2.666 7.707 ( -1.435 -1.435 -2.846) 3.496 7.968 ( 1.651 1.651 0.709) 2.440 8.130 ( 1.368 1.368 -3.084) 3.641 8.410 ( -5.661 -5.661 4.009) 8.953 8.585 ( -0.019 -0.019 -0.874) 0.875 8.768 ( 3.544 3.544 1.361) 5.193 8.782 ( 0.959 0.959 0.025) 1.357 9.600 ( 1.988 1.988 -3.708) 4.654 9.732 ( -3.982 -3.982 0.867) 5.697 10.378 ( 1.757 1.757 6.371) 6.838 10.561 ( 0.615 0.615 -10.019) 10.056 11.355 ( -0.227 -0.227 0.040) 0.323 11.804 ( -3.154 -3.154 2.377) 5.054 12.840 ( 0.733 0.733 -0.195) 1.055 13.309 ( -1.475 -1.475 0.293) 2.106 14.606 ( 0.546 0.546 1.023) 1.282 14.662 ( -0.076 -0.076 0.463) 0.475 16.116 ( -1.865 -1.865 -0.324) 2.657 16.252 ( -1.808 -1.808 -1.310) 2.873 17.916 ( -1.005 -1.005 0.020) 1.421 18.018 ( -2.880 -2.880 -0.016) 4.074 18.304 ( 1.812 1.812 -0.074) 2.564 18.312 ( 2.415 2.415 -0.779) 3.503 20.457 ( 0.161 0.161 -0.110) 0.253 20.521 ( -0.063 -0.063 -1.480) 1.483 26.508 ( 1.542 1.542 1.448) 2.618 26.599 ( 1.274 1.274 -3.171) 3.647 27.527 ( 0.501 0.501 6.443) 6.482 27.553 ( 2.424 2.424 -0.092) 3.429 27.601 ( 1.963 1.963 -0.965) 2.939 27.667 ( 3.670 3.670 0.297) 5.199 28.319 ( -10.367 -10.367 -1.236) 14.713 28.804 ( -12.589 -12.589 1.871) 17.902 ======================= Grid point 183 (41/45) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 9.731 6.363 8.123) 14.183 2.496 ( 13.734 4.562 6.326) 15.794 2.541 ( 4.865 2.170 0.482) 5.349 2.625 ( 8.176 0.737 -1.705) 8.385 2.800 ( 3.543 -1.185 -0.911) 3.845 2.907 ( 10.872 -5.074 -6.918) 13.850 3.540 ( -13.559 -2.931 5.671) 14.987 3.644 ( -8.829 -3.268 -3.786) 10.147 3.736 ( -1.875 -4.336 4.771) 6.714 3.794 ( 1.431 2.549 1.084) 3.118 3.852 ( -9.628 -7.321 -4.269) 12.826 4.035 ( 6.505 10.062 -1.498) 12.075 4.098 ( -10.377 8.264 2.421) 13.485 4.250 ( -2.741 4.635 -3.863) 6.627 4.366 ( 3.920 9.023 -0.622) 9.857 4.431 ( 8.065 2.917 -0.350) 8.584 4.743 ( 0.011 0.692 3.577) 3.643 4.806 ( 21.314 10.048 5.554) 24.209 4.912 ( 0.877 -3.098 1.405) 3.513 4.959 ( 12.214 10.725 -1.204) 16.299 5.089 ( 22.503 8.716 -1.382) 24.171 5.139 ( 15.221 -5.787 0.501) 16.292 5.217 ( 13.508 6.196 -6.035) 16.040 5.490 ( -0.270 -7.265 0.811) 7.315 5.604 ( -4.515 10.643 -2.260) 11.780 5.885 ( -15.329 -3.071 -1.552) 15.711 6.025 ( -6.102 6.892 -0.403) 9.214 6.028 ( 0.402 0.676 2.808) 2.916 6.144 ( -19.144 -3.547 0.578) 19.478 6.251 ( -16.150 -0.873 -0.495) 16.182 6.461 ( 2.137 2.880 -1.895) 4.056 6.557 ( -4.639 -1.441 -0.603) 4.895 6.653 ( -2.688 0.214 1.100) 2.912 6.708 ( 2.821 0.381 0.061) 2.847 6.779 ( -8.141 4.843 0.182) 9.475 6.787 ( -3.184 -9.834 0.024) 10.337 6.899 ( -4.311 2.875 2.369) 5.697 7.002 ( -0.561 2.074 -1.831) 2.823 7.039 ( 0.967 0.870 -0.300) 1.335 7.092 ( 3.440 -7.308 0.948) 8.133 7.172 ( 1.775 -8.403 0.694) 8.617 7.284 ( 0.782 -6.396 2.384) 6.871 7.371 ( 2.388 -8.580 -0.184) 8.908 7.395 ( -4.384 -12.886 -3.482) 14.050 7.587 ( -1.823 -5.516 1.833) 6.091 7.788 ( -2.017 2.214 1.803) 3.496 8.081 ( 10.676 4.327 1.449) 11.610 8.182 ( 5.142 2.215 -4.685) 7.301 8.294 ( -4.477 -3.630 0.949) 5.842 8.606 ( 3.085 -2.775 0.707) 4.209 8.658 ( -7.763 6.687 0.063) 10.246 8.854 ( -1.611 -3.656 4.506) 6.022 9.634 ( 1.636 0.851 1.559) 2.415 9.707 ( 0.380 0.766 -5.981) 6.042 10.371 ( -0.973 9.422 2.871) 9.897 10.492 ( -5.540 8.723 -7.809) 12.952 11.430 ( 6.155 -7.182 0.685) 9.484 11.706 ( -5.739 -6.251 2.172) 8.760 12.924 ( 6.419 -5.911 -0.251) 8.730 13.226 ( -5.939 -5.842 -0.104) 8.331 14.618 ( 0.628 0.684 0.781) 1.213 14.652 ( -0.810 0.461 0.746) 1.194 16.110 ( 1.175 1.177 -0.245) 1.681 16.207 ( -2.439 1.035 -0.938) 2.810 17.910 ( 0.348 -2.548 -0.006) 2.572 17.964 ( -2.181 -3.369 -0.018) 4.014 18.332 ( 0.882 1.924 -0.113) 2.119 18.341 ( 0.569 2.145 -0.455) 2.265 20.470 ( 0.974 -1.115 -0.241) 1.500 20.513 ( -0.700 -1.120 -0.984) 1.647 26.546 ( 1.986 2.093 -0.106) 2.887 26.610 ( -0.363 2.671 -2.345) 3.573 27.492 ( -1.027 4.145 3.668) 5.630 27.537 ( -2.367 3.646 0.020) 4.347 27.765 ( 9.253 -2.940 3.208) 10.225 27.822 ( 11.172 -4.130 -1.964) 12.072 28.121 ( -8.728 -6.391 -1.052) 10.869 28.482 ( -16.980 -8.930 1.225) 19.224 ======================= Grid point 184 (42/45) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( -3.554 4.219 0.856) 5.582 2.507 ( 3.554 4.219 0.856) 5.582 2.696 ( -1.374 0.717 0.381) 1.596 2.696 ( 1.374 0.717 0.381) 1.596 3.064 ( -18.681 -7.165 8.005) 21.550 3.064 ( 18.681 -7.165 8.005) 21.550 3.334 ( -17.159 -7.534 -7.184) 20.070 3.334 ( 17.159 -7.534 -7.184) 20.070 3.752 ( -2.189 -5.238 1.132) 5.789 3.752 ( 2.189 -5.238 1.132) 5.789 3.902 ( -7.655 8.896 2.272) 11.954 3.902 ( 7.655 8.896 2.272) 11.954 4.163 ( -5.289 9.868 -4.582) 12.097 4.163 ( 5.289 9.868 -4.582) 12.097 4.453 ( -3.800 8.474 0.137) 9.288 4.453 ( 3.800 8.474 0.137) 9.288 4.761 ( -5.273 -9.492 2.785) 11.210 4.761 ( 5.273 -9.492 2.785) 11.210 5.240 ( -9.994 5.354 1.716) 11.467 5.240 ( 9.994 5.354 1.716) 11.467 5.419 ( -16.176 1.881 -0.078) 16.285 5.419 ( 16.176 1.881 -0.078) 16.285 5.453 ( -6.461 0.154 -2.453) 6.912 5.453 ( 6.461 0.154 -2.453) 6.912 5.533 ( -16.118 8.735 -0.474) 18.339 5.533 ( 16.118 8.735 -0.474) 18.339 5.832 ( -5.116 2.421 -0.310) 5.668 5.832 ( 5.116 2.421 -0.310) 5.668 6.049 ( -2.169 5.217 0.525) 5.674 6.049 ( 2.169 5.217 0.525) 5.674 6.476 ( -1.540 -2.778 -0.073) 3.177 6.476 ( 1.540 -2.778 -0.073) 3.177 6.651 ( -3.007 1.462 1.067) 3.510 6.651 ( 3.007 1.462 1.067) 3.510 6.762 ( -2.069 -2.385 0.837) 3.266 6.762 ( 2.069 -2.385 0.837) 3.266 6.919 ( -5.219 7.050 -2.801) 9.208 6.919 ( 5.219 7.050 -2.801) 9.208 7.092 ( -2.407 -1.222 1.373) 3.029 7.092 ( 2.407 -1.222 1.373) 3.029 7.261 ( -4.975 -15.396 -0.287) 16.183 7.261 ( 4.975 -15.396 -0.287) 16.183 7.368 ( -3.041 -8.290 1.165) 8.907 7.368 ( 3.041 -8.290 1.165) 8.907 7.651 ( -7.483 -5.823 0.223) 9.484 7.651 ( 7.483 -5.823 0.223) 9.484 8.211 ( -3.768 -0.410 0.150) 3.794 8.211 ( 3.768 -0.410 0.150) 3.794 8.433 ( -13.403 8.202 -1.757) 15.811 8.433 ( 13.403 8.202 -1.757) 15.811 8.733 ( -7.775 -4.055 3.447) 9.422 8.733 ( 7.775 -4.055 3.447) 9.422 9.686 ( -2.497 1.270 -1.340) 3.105 9.686 ( 2.497 1.270 -1.340) 3.105 10.389 ( -3.213 11.234 -3.570) 12.218 10.389 ( 3.213 11.234 -3.570) 12.218 11.572 ( -6.836 -8.133 1.607) 10.745 11.572 ( 6.836 -8.133 1.607) 10.745 13.078 ( -7.699 -7.784 -0.279) 10.951 13.078 ( 7.699 -7.784 -0.279) 10.951 14.634 ( -0.848 0.674 0.737) 1.310 14.634 ( 0.848 0.674 0.737) 1.310 16.153 ( -2.578 2.170 -0.443) 3.399 16.153 ( 2.578 2.170 -0.443) 3.399 17.927 ( -1.289 -3.308 -0.021) 3.551 17.927 ( 1.289 -3.308 -0.021) 3.551 18.343 ( -0.250 1.983 -0.240) 2.013 18.343 ( 0.250 1.983 -0.240) 2.013 20.493 ( -1.095 -1.574 -0.548) 1.994 20.493 ( 1.095 -1.574 -0.548) 1.994 26.587 ( -1.720 2.806 -1.345) 3.556 26.587 ( 1.720 2.806 -1.345) 3.556 27.496 ( -1.239 3.445 1.601) 3.996 27.496 ( 1.239 3.445 1.601) 3.996 27.942 ( -8.104 -4.251 0.631) 9.172 27.942 ( 8.104 -4.251 0.631) 9.172 28.126 ( -16.249 -6.772 0.090) 17.604 28.126 ( 16.249 -6.772 0.090) 17.604 ======================= Grid point 192 (43/45) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( 7.945 7.945 9.487) 14.706 2.565 ( 2.969 2.969 -0.645) 4.248 2.612 ( 3.921 3.921 2.682) 6.159 2.656 ( 1.416 1.416 0.213) 2.013 2.823 ( -1.202 -1.202 1.353) 2.173 2.892 ( 9.545 9.545 -10.756) 17.260 3.278 ( -17.945 -17.945 5.220) 25.909 3.580 ( -14.404 -14.404 -4.549) 20.872 3.591 ( -1.845 -1.845 1.641) 3.082 3.667 ( -3.099 -3.099 0.209) 4.387 3.926 ( 7.734 7.734 0.880) 10.973 4.225 ( 3.590 3.590 4.615) 6.860 4.269 ( 4.585 4.585 -1.015) 6.563 4.332 ( 3.718 3.718 -2.872) 5.991 4.369 ( 0.880 0.880 0.245) 1.268 4.561 ( 6.112 6.112 -1.292) 8.739 4.708 ( -8.767 -8.767 1.852) 12.536 4.886 ( -2.049 -2.049 1.950) 3.493 4.919 ( -0.618 -0.618 1.183) 1.471 5.180 ( 19.209 19.209 0.080) 27.165 5.237 ( 13.577 13.577 -3.341) 19.489 5.260 ( -10.172 -10.172 0.087) 14.385 5.358 ( 17.391 17.391 -1.562) 24.644 5.554 ( 17.690 17.690 0.291) 25.019 5.744 ( -8.719 -8.719 -1.817) 12.463 5.796 ( 5.908 5.908 -0.320) 8.362 6.019 ( -8.954 -8.954 0.608) 12.677 6.084 ( 2.982 2.982 3.037) 5.197 6.113 ( 1.486 1.486 0.079) 2.103 6.206 ( -5.923 -5.923 -1.370) 8.488 6.477 ( -3.001 -3.001 -0.161) 4.247 6.489 ( -5.412 -5.412 -1.289) 7.762 6.530 ( -6.055 -6.055 -0.638) 8.587 6.675 ( -3.256 -3.256 -0.897) 4.692 6.745 ( 3.087 3.087 1.539) 4.629 6.919 ( 4.077 4.077 0.647) 5.802 6.939 ( -0.119 -0.119 0.248) 0.300 6.973 ( 1.193 1.193 -1.513) 2.266 6.978 ( -7.643 -7.643 7.994) 13.444 7.043 ( 1.367 1.367 0.836) 2.106 7.085 ( 0.860 0.860 -1.715) 2.102 7.160 ( -6.433 -6.433 -7.102) 11.541 7.197 ( -2.973 -2.973 1.177) 4.366 7.223 ( -3.644 -3.644 -0.774) 5.212 7.490 ( -3.361 -3.361 2.885) 5.561 7.698 ( -8.128 -8.128 2.981) 11.876 8.167 ( 2.366 2.366 0.494) 3.382 8.254 ( -0.901 -0.901 -0.254) 1.299 8.367 ( 13.126 13.126 -1.801) 18.650 8.538 ( -1.560 -1.560 -0.775) 2.338 8.724 ( -5.904 -5.904 3.761) 9.158 8.741 ( -2.135 -2.135 0.154) 3.023 9.667 ( 2.295 2.295 0.445) 3.276 9.729 ( 0.559 0.559 -4.946) 5.009 10.524 ( 5.010 5.010 1.990) 7.359 10.603 ( 1.881 1.881 -5.077) 5.732 11.349 ( -0.058 -0.058 0.044) 0.093 11.558 ( -7.326 -7.326 1.378) 10.451 12.862 ( 0.319 0.319 -0.370) 0.583 13.077 ( -7.684 -7.684 -0.321) 10.871 14.631 ( 0.569 0.569 0.748) 1.098 14.653 ( -0.306 -0.306 0.881) 0.982 16.150 ( 2.343 2.343 -0.176) 3.319 16.217 ( -0.228 -0.228 -0.685) 0.756 17.875 ( -0.841 -0.841 0.007) 1.190 17.905 ( -2.198 -2.198 -0.008) 3.108 18.359 ( 0.829 0.829 -0.158) 1.183 18.367 ( 0.539 0.539 -0.294) 0.817 20.457 ( -0.140 -0.140 -0.144) 0.245 20.487 ( -1.260 -1.260 -0.537) 1.861 26.600 ( 2.836 2.836 -1.318) 4.221 26.656 ( 1.222 1.222 -2.523) 3.058 27.553 ( 1.412 1.412 2.406) 3.127 27.641 ( 1.573 1.573 -0.161) 2.230 27.704 ( 2.787 2.787 1.131) 4.100 27.805 ( 2.562 2.562 0.494) 3.657 27.999 ( -5.473 -5.473 0.450) 7.754 28.237 ( -13.535 -13.535 0.947) 19.165 ======================= Grid point 193 (44/45) ======================= q-point: (-0.50 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( -1.563 3.261 0.891) 3.724 2.594 ( 1.563 3.261 0.891) 3.724 2.708 ( -1.723 1.077 0.163) 2.038 2.708 ( 1.723 1.077 0.163) 2.038 2.914 ( -14.107 -6.780 5.723) 16.666 2.914 ( 14.107 -6.780 5.723) 16.666 3.209 ( -17.730 -3.579 -5.816) 19.000 3.209 ( 17.730 -3.579 -5.816) 19.000 3.611 ( -2.040 -6.685 0.706) 7.025 3.611 ( 2.040 -6.685 0.706) 7.025 4.099 ( -8.502 9.099 2.541) 12.710 4.099 ( 8.502 9.099 2.541) 12.710 4.365 ( -2.134 8.424 -2.359) 9.004 4.365 ( 2.134 8.424 -2.359) 9.004 4.520 ( -8.671 -7.083 0.913) 11.234 4.520 ( 8.671 -7.083 0.913) 11.234 4.685 ( -7.440 6.172 1.118) 9.731 4.685 ( 7.440 6.172 1.118) 9.731 5.066 ( -7.709 -13.347 0.726) 15.431 5.066 ( 7.709 -13.347 0.726) 15.431 5.497 ( -12.044 4.545 -1.634) 12.976 5.497 ( 12.044 4.545 -1.634) 12.976 5.607 ( -8.710 11.930 -1.031) 14.807 5.607 ( 8.710 11.930 -1.031) 14.807 5.818 ( -5.044 11.832 0.389) 12.868 5.818 ( 5.044 11.832 0.389) 12.868 5.909 ( -11.449 6.191 -0.441) 13.023 5.909 ( 11.449 6.191 -0.441) 13.023 6.140 ( -1.543 3.055 1.399) 3.698 6.140 ( 1.543 3.055 1.399) 3.698 6.423 ( -1.756 -3.186 -1.359) 3.883 6.423 ( 1.756 -3.186 -1.359) 3.883 6.541 ( -6.607 -11.340 -0.323) 13.128 6.541 ( 6.607 -11.340 -0.323) 13.128 6.811 ( -3.945 2.988 2.852) 5.712 6.811 ( 3.945 2.988 2.852) 5.712 6.970 ( -1.534 -3.453 -1.451) 4.048 6.970 ( 1.534 -3.453 -1.451) 4.048 7.056 ( -2.666 1.955 -0.433) 3.334 7.056 ( 2.666 1.955 -0.433) 3.334 7.084 ( -1.458 -2.106 -0.686) 2.651 7.084 ( 1.458 -2.106 -0.686) 2.651 7.183 ( -1.426 -7.451 0.153) 7.587 7.183 ( 1.426 -7.451 0.153) 7.587 7.520 ( -6.910 -5.258 3.425) 9.334 7.520 ( 6.910 -5.258 3.425) 9.334 8.219 ( -2.511 1.268 -0.520) 2.861 8.219 ( 2.511 1.268 -0.520) 2.861 8.569 ( -6.585 -0.953 0.305) 6.661 8.569 ( 6.585 -0.953 0.305) 6.661 8.634 ( -8.710 0.282 0.489) 8.729 8.634 ( 8.710 0.282 0.489) 8.729 9.716 ( -1.807 1.229 -2.139) 3.058 9.716 ( 1.807 1.229 -2.139) 3.058 10.594 ( -2.036 7.529 -1.399) 7.924 10.594 ( 2.036 7.529 -1.399) 7.924 11.416 ( -5.698 -6.003 0.550) 8.295 11.416 ( 5.698 -6.003 0.550) 8.295 12.930 ( -5.693 -5.564 -0.409) 7.971 12.930 ( 5.693 -5.564 -0.409) 7.971 14.643 ( -0.560 0.237 0.805) 1.009 14.643 ( 0.560 0.237 0.805) 1.009 16.196 ( -1.751 1.661 -0.332) 2.436 16.196 ( 1.751 1.661 -0.332) 2.436 17.874 ( -0.723 -1.751 -0.002) 1.894 17.874 ( 0.723 -1.751 -0.002) 1.894 18.370 ( -0.210 0.675 -0.210) 0.737 18.370 ( 0.210 0.675 -0.210) 0.737 20.464 ( -0.794 -1.067 -0.253) 1.354 20.464 ( 0.794 -1.067 -0.253) 1.354 26.651 ( -1.650 2.856 -2.216) 3.974 26.651 ( 1.650 2.856 -2.216) 3.974 27.587 ( -2.403 5.138 0.514) 5.695 27.587 ( 2.403 5.138 0.514) 5.695 27.862 ( -4.388 -3.232 2.216) 5.883 27.862 ( 4.388 -3.232 2.216) 5.883 27.961 ( -10.082 -8.040 -0.021) 12.896 27.961 ( 10.082 -8.040 -0.021) 12.896 ======================= Grid point 206 (45/45) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( 0.000 0.000 1.398) 1.398 2.619 ( 0.000 0.000 1.398) 1.398 2.777 ( -0.000 -0.000 1.524) 1.524 2.777 ( 0.000 0.000 1.524) 1.524 2.787 ( 0.000 0.000 1.575) 1.575 2.787 ( 0.000 0.000 1.575) 1.575 3.180 ( 0.000 0.000 -3.831) 3.831 3.180 ( 0.000 0.000 -3.831) 3.831 3.529 ( 0.000 0.000 0.617) 0.617 3.529 ( 0.000 0.000 0.617) 0.617 4.238 ( 0.000 0.000 3.373) 3.373 4.238 ( 0.000 0.000 3.373) 3.373 4.388 ( -0.000 -0.000 0.288) 0.288 4.388 ( 0.000 0.000 0.288) 0.288 4.477 ( 0.000 0.000 -2.054) 2.054 4.477 ( 0.000 0.000 -2.054) 2.054 4.815 ( -0.000 -0.000 1.505) 1.505 4.815 ( 0.000 0.000 1.505) 1.505 4.841 ( 0.000 0.000 0.349) 0.349 4.841 ( 0.000 0.000 0.349) 0.349 5.547 ( 0.000 0.000 -2.247) 2.247 5.547 ( 0.000 0.000 -2.247) 2.247 5.810 ( -0.000 -0.000 -0.473) 0.473 5.810 ( 0.000 0.000 -0.473) 0.473 5.931 ( -0.000 -0.000 0.914) 0.914 5.931 ( 0.000 0.000 0.914) 0.914 6.060 ( 0.000 0.000 1.083) 1.083 6.060 ( 0.000 0.000 1.083) 1.083 6.174 ( 0.000 0.000 1.218) 1.218 6.174 ( 0.000 0.000 1.218) 1.218 6.245 ( -0.000 -0.000 -1.594) 1.594 6.245 ( 0.000 0.000 -1.594) 1.594 6.425 ( 0.000 0.000 -2.885) 2.885 6.425 ( 0.000 0.000 -2.885) 2.885 6.834 ( 0.000 0.000 1.513) 1.513 6.834 ( 0.000 0.000 1.513) 1.513 6.968 ( 0.000 0.000 0.219) 0.219 6.968 ( 0.000 0.000 0.219) 0.219 7.041 ( 0.000 0.000 -2.060) 2.060 7.041 ( 0.000 0.000 -2.060) 2.060 7.067 ( 0.000 0.000 -0.195) 0.195 7.067 ( 0.000 0.000 -0.195) 0.195 7.119 ( 0.000 0.000 0.162) 0.162 7.119 ( 0.000 0.000 0.162) 0.162 7.465 ( -0.000 -0.000 6.107) 6.107 7.465 ( 0.000 0.000 6.107) 6.107 8.244 ( 0.000 0.000 -0.290) 0.290 8.244 ( 0.000 0.000 -0.290) 0.290 8.499 ( 0.000 0.000 -0.743) 0.743 8.499 ( 0.000 0.000 -0.743) 0.743 8.680 ( 0.000 0.000 0.250) 0.250 8.680 ( 0.000 0.000 0.250) 0.250 9.730 ( 0.000 0.000 -2.537) 2.537 9.730 ( 0.000 0.000 -2.537) 2.537 10.678 ( 0.000 0.000 -0.471) 0.471 10.678 ( 0.000 0.000 -0.471) 0.471 11.348 ( 0.000 0.000 0.058) 0.058 11.348 ( 0.000 0.000 0.058) 0.058 12.868 ( 0.000 0.000 -0.469) 0.469 12.868 ( 0.000 0.000 -0.469) 0.469 14.645 ( 0.000 0.000 0.807) 0.807 14.645 ( 0.000 0.000 0.807) 0.807 16.214 ( 0.000 0.000 -0.257) 0.257 16.214 ( 0.000 0.000 -0.257) 0.257 17.855 ( 0.000 0.000 -0.000) 0.000 17.855 ( 0.000 0.000 -0.000) 0.000 18.376 ( 0.000 0.000 -0.204) 0.204 18.376 ( 0.000 0.000 -0.204) 0.204 20.452 ( 0.000 0.000 -0.157) 0.157 20.452 ( 0.000 0.000 -0.157) 0.157 26.685 ( 0.000 0.000 -2.686) 2.686 26.685 ( 0.000 0.000 -2.686) 2.686 27.675 ( 0.000 0.000 -0.198) 0.198 27.675 ( 0.000 0.000 -0.198) 0.198 27.803 ( -0.000 -0.000 2.613) 2.613 27.803 ( 0.000 0.000 2.613) 2.613 27.861 ( 0.000 0.000 0.590) 0.590 27.861 ( 0.000 0.000 0.590) 0.590 =================== 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 3/24960 10.0 1351.641 1351.641 637.042 0.000 0.000 0.000 3/24960 20.0 592.299 592.299 286.146 0.000 0.000 0.000 3/24960 30.0 187.282 187.282 103.910 0.000 0.000 0.000 3/24960 40.0 80.249 80.249 46.331 0.000 0.000 0.000 3/24960 50.0 43.688 43.688 25.429 0.000 0.000 0.000 3/24960 60.0 28.025 28.025 16.192 0.000 0.000 0.000 3/24960 70.0 20.079 20.079 11.433 0.000 0.000 0.000 3/24960 80.0 15.502 15.502 8.681 0.000 0.000 0.000 3/24960 90.0 12.600 12.600 6.943 0.000 0.000 0.000 3/24960 100.0 10.620 10.620 5.769 0.000 0.000 0.000 3/24960 110.0 9.191 9.191 4.932 0.000 0.000 0.000 3/24960 120.0 8.113 8.113 4.309 0.000 0.000 0.000 3/24960 130.0 7.272 7.272 3.829 0.000 0.000 0.000 3/24960 140.0 6.597 6.597 3.449 0.000 0.000 0.000 3/24960 150.0 6.044 6.044 3.140 0.000 0.000 0.000 3/24960 160.0 5.582 5.582 2.885 0.000 0.000 0.000 3/24960 170.0 5.189 5.189 2.670 0.000 0.000 0.000 3/24960 180.0 4.852 4.852 2.486 0.000 0.000 0.000 3/24960 190.0 4.559 4.559 2.327 0.000 0.000 0.000 3/24960 200.0 4.302 4.302 2.189 0.000 0.000 0.000 3/24960 210.0 4.075 4.075 2.067 0.000 0.000 0.000 3/24960 220.0 3.872 3.872 1.958 0.000 0.000 0.000 3/24960 230.0 3.691 3.691 1.861 0.000 0.000 0.000 3/24960 240.0 3.527 3.527 1.774 0.000 0.000 0.000 3/24960 250.0 3.378 3.378 1.694 0.000 0.000 0.000 3/24960 260.0 3.243 3.243 1.622 0.000 0.000 0.000 3/24960 270.0 3.119 3.119 1.556 0.000 0.000 0.000 3/24960 280.0 3.005 3.005 1.496 0.000 0.000 0.000 3/24960 290.0 2.899 2.899 1.440 0.000 0.000 0.000 3/24960 300.0 2.802 2.802 1.388 0.000 0.000 0.000 3/24960 310.0 2.711 2.711 1.341 0.000 0.000 0.000 3/24960 320.0 2.627 2.627 1.296 0.000 0.000 0.000 3/24960 330.0 2.548 2.548 1.254 0.000 0.000 0.000 3/24960 340.0 2.474 2.474 1.216 0.000 0.000 0.000 3/24960 350.0 2.405 2.405 1.179 0.000 0.000 0.000 3/24960 360.0 2.339 2.339 1.145 0.000 0.000 0.000 3/24960 370.0 2.278 2.278 1.113 0.000 0.000 0.000 3/24960 380.0 2.220 2.220 1.082 0.000 0.000 0.000 3/24960 390.0 2.164 2.164 1.053 0.000 0.000 0.000 3/24960 400.0 2.112 2.112 1.026 0.000 0.000 0.000 3/24960 410.0 2.062 2.062 1.000 0.000 0.000 0.000 3/24960 420.0 2.015 2.015 0.976 0.000 0.000 0.000 3/24960 430.0 1.970 1.970 0.952 0.000 0.000 0.000 3/24960 440.0 1.927 1.927 0.930 0.000 0.000 0.000 3/24960 450.0 1.886 1.886 0.909 0.000 0.000 0.000 3/24960 460.0 1.847 1.847 0.889 0.000 0.000 0.000 3/24960 470.0 1.809 1.809 0.869 0.000 0.000 0.000 3/24960 480.0 1.773 1.773 0.851 0.000 0.000 0.000 3/24960 490.0 1.738 1.738 0.833 0.000 0.000 0.000 3/24960 500.0 1.705 1.705 0.816 0.000 0.000 0.000 3/24960 510.0 1.673 1.673 0.800 0.000 0.000 0.000 3/24960 520.0 1.642 1.642 0.784 0.000 0.000 0.000 3/24960 530.0 1.612 1.612 0.769 0.000 0.000 0.000 3/24960 540.0 1.584 1.584 0.755 0.000 0.000 0.000 3/24960 550.0 1.556 1.556 0.741 0.000 0.000 0.000 3/24960 560.0 1.530 1.530 0.728 0.000 0.000 0.000 3/24960 570.0 1.504 1.504 0.715 0.000 0.000 0.000 3/24960 580.0 1.479 1.479 0.702 0.000 0.000 0.000 3/24960 590.0 1.455 1.455 0.690 0.000 0.000 0.000 3/24960 600.0 1.432 1.432 0.679 0.000 0.000 0.000 3/24960 610.0 1.409 1.409 0.667 0.000 0.000 0.000 3/24960 620.0 1.388 1.388 0.657 0.000 0.000 0.000 3/24960 630.0 1.366 1.366 0.646 0.000 0.000 0.000 3/24960 640.0 1.346 1.346 0.636 0.000 0.000 0.000 3/24960 650.0 1.326 1.326 0.626 0.000 0.000 0.000 3/24960 660.0 1.307 1.307 0.616 0.000 0.000 0.000 3/24960 670.0 1.288 1.288 0.607 0.000 0.000 0.000 3/24960 680.0 1.270 1.270 0.598 0.000 0.000 0.000 3/24960 690.0 1.252 1.252 0.589 0.000 0.000 0.000 3/24960 700.0 1.235 1.235 0.581 0.000 0.000 0.000 3/24960 710.0 1.218 1.218 0.573 0.000 0.000 0.000 3/24960 720.0 1.202 1.202 0.565 0.000 0.000 0.000 3/24960 730.0 1.186 1.186 0.557 0.000 0.000 0.000 3/24960 740.0 1.170 1.170 0.549 0.000 0.000 0.000 3/24960 750.0 1.155 1.155 0.542 0.000 0.000 0.000 3/24960 760.0 1.141 1.141 0.535 0.000 0.000 0.000 3/24960 770.0 1.126 1.126 0.528 0.000 0.000 0.000 3/24960 780.0 1.112 1.112 0.521 0.000 0.000 0.000 3/24960 790.0 1.099 1.099 0.515 0.000 0.000 0.000 3/24960 800.0 1.085 1.085 0.508 0.000 0.000 0.000 3/24960 810.0 1.072 1.072 0.502 0.000 0.000 0.000 3/24960 820.0 1.060 1.060 0.496 0.000 0.000 0.000 3/24960 830.0 1.047 1.047 0.490 0.000 0.000 0.000 3/24960 840.0 1.035 1.035 0.484 0.000 0.000 0.000 3/24960 850.0 1.023 1.023 0.478 0.000 0.000 0.000 3/24960 860.0 1.012 1.012 0.473 0.000 0.000 0.000 3/24960 870.0 1.001 1.001 0.467 0.000 0.000 0.000 3/24960 880.0 0.990 0.990 0.462 0.000 0.000 0.000 3/24960 890.0 0.979 0.979 0.457 0.000 0.000 0.000 3/24960 900.0 0.968 0.968 0.451 0.000 0.000 0.000 3/24960 910.0 0.958 0.958 0.446 0.000 0.000 0.000 3/24960 920.0 0.948 0.948 0.442 0.000 0.000 0.000 3/24960 930.0 0.938 0.938 0.437 0.000 0.000 0.000 3/24960 940.0 0.928 0.928 0.432 0.000 0.000 0.000 3/24960 950.0 0.918 0.918 0.428 0.000 0.000 0.000 3/24960 960.0 0.909 0.909 0.423 0.000 0.000 0.000 3/24960 970.0 0.900 0.900 0.419 0.000 0.000 0.000 3/24960 980.0 0.891 0.891 0.415 0.000 0.000 0.000 3/24960 990.0 0.882 0.882 0.410 0.000 0.000 0.000 3/24960 1000.0 0.874 0.874 0.406 0.000 0.000 0.000 3/24960 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:32:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|